REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3i74_1_A DATA FIRST_RESID 113 DATA SEQUENCE TTHTSDFLKL NPSSGLWPAS GLGQDVIVAV LDSGIWPESA SFQDDGMPEI DATA SEQUENCE PKRWKGIcKP GTQFNASMcN RKLIGANYFN KGILANDPTV NITMNSARDT DATA SEQUENCE DGHGTHCASI TAGNFAKGVS HFGYAPGTAR GVAPRARLAV YKFSFNEGTF DATA SEQUENCE TSDLIAAMDQ AVADGVDMIS ISYGYRFIPL YEDAISIASF GAMMKGVLVS DATA SEQUENCE ASAGNRGPGI GSLNNGSPWI LCVASGHTDR TFAGTLTLGN GLKIRGWSLF DATA SEQUENCE PARAFVRDSP VIYNKTLSDc SSEELLSQVE NPENTIVIcD DNGDFSDQMR DATA SEQUENCE IITRARLKAA IFISEDPGVF RSATFPNPGV VVNKKEGKQV INYVKNSVTP DATA SEQUENCE TATITFQETY LDTKPAPVVA ASSARGPSRS YLGISKPDIL APGVLILAAY DATA SEQUENCE PPNVFATSIG TNILLSTDYI LESGTSMAAP HAAGIAAMLK AAHPEWSPSA DATA SEQUENCE IRSAMMTTAD PLDNTRKPIK DSDNNKAATP LDMGAGHVDP NRALDPGLVY DATA SEQUENCE DATPQDYVNL LcSLNFTEEQ FKTIARSSAS HXcSNPSADL NYPSFIALYS DATA SEQUENCE IEGNFTLLEQ KFKRTVTNVG XXAATYKAKL KAPKNSTISV SPQILVFKNX DATA SEQUENCE NEKQSYTLTI RYIGDXXXSR NVGSITWVEQ NGNHSVRSPI VTSPIIEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 113 T HA 0.000 nan 4.350 nan 0.000 0.228 113 T C 0.000 174.771 174.700 0.118 0.000 1.109 113 T CA 0.000 62.185 62.100 0.142 0.000 1.349 113 T CB 0.000 68.914 68.868 0.076 0.000 0.612 114 T N -0.978 113.655 114.554 0.132 0.000 3.144 114 T HA 0.296 4.644 4.350 -0.004 0.000 0.249 114 T C 0.910 175.734 174.700 0.207 0.000 1.089 114 T CA 1.106 63.281 62.100 0.124 0.000 0.989 114 T CB -0.254 68.664 68.868 0.084 0.000 0.992 114 T HN 0.666 nan 8.240 nan 0.000 0.540 115 H N -1.219 117.912 119.070 0.100 0.000 3.420 115 H HA 0.243 4.797 4.556 -0.004 0.000 0.226 115 H C 1.753 177.164 175.328 0.138 0.000 0.994 115 H CA 0.722 56.829 56.048 0.099 0.000 1.031 115 H CB 0.096 29.897 29.762 0.064 0.000 1.190 115 H HN 0.048 nan 8.280 nan 0.000 0.686 116 T N 0.187 114.748 114.554 0.012 0.000 2.653 116 T HA -0.251 4.097 4.350 -0.004 0.000 0.268 116 T C 2.099 176.812 174.700 0.022 0.000 1.035 116 T CA 2.779 64.898 62.100 0.033 0.000 1.154 116 T CB -0.515 68.498 68.868 0.242 0.000 0.862 116 T HN 0.621 nan 8.240 nan 0.000 0.441 117 S N 1.236 116.962 115.700 0.043 0.000 2.419 117 S HA -0.139 4.329 4.470 -0.004 0.000 0.233 117 S C 1.605 176.105 174.600 -0.167 0.000 1.016 117 S CA 1.231 59.410 58.200 -0.034 0.000 0.974 117 S CB -0.344 62.882 63.200 0.043 0.000 0.786 117 S HN 0.420 nan 8.310 nan 0.000 0.492 118 D N 0.842 121.159 120.400 -0.139 0.000 2.149 118 D HA 0.032 4.670 4.640 -0.004 0.000 0.201 118 D C 1.482 177.697 176.300 -0.143 0.000 0.972 118 D CA 0.731 54.652 54.000 -0.132 0.000 0.835 118 D CB -0.547 40.245 40.800 -0.014 0.000 0.966 118 D HN 0.530 nan 8.370 nan 0.000 0.476 119 F N 1.011 120.690 119.950 -0.452 0.000 2.269 119 F HA -0.078 4.446 4.527 -0.004 0.000 0.301 119 F C 1.833 177.556 175.800 -0.128 0.000 1.082 119 F CA 0.875 58.687 58.000 -0.313 0.000 1.360 119 F CB 0.158 38.934 39.000 -0.374 0.000 1.041 119 F HN -0.118 nan 8.300 nan 0.000 0.512 120 L N -0.024 121.103 121.223 -0.159 0.000 2.591 120 L HA 0.036 4.374 4.340 -0.004 0.000 0.228 120 L C 1.003 177.748 176.870 -0.208 0.000 1.133 120 L CA 0.446 55.173 54.840 -0.188 0.000 0.880 120 L CB -0.314 41.685 42.059 -0.100 0.000 1.033 120 L HN 0.123 nan 8.230 nan 0.000 0.450 121 K N -1.012 119.259 120.400 -0.216 0.000 3.548 121 K HA -0.165 4.152 4.320 -0.004 0.000 0.296 121 K C 0.147 176.579 176.600 -0.280 0.000 1.324 121 K CA 0.443 56.608 56.287 -0.202 0.000 0.976 121 K CB -1.773 30.631 32.500 -0.160 0.000 1.294 121 K HN 0.214 nan 8.250 nan 0.000 0.464 122 L N 2.543 123.511 121.223 -0.424 0.000 2.485 122 L HA 0.085 4.423 4.340 -0.004 0.000 0.275 122 L C 0.781 177.135 176.870 -0.859 0.000 1.207 122 L CA 0.487 54.862 54.840 -0.774 0.000 0.855 122 L CB 0.125 41.452 42.059 -1.220 0.000 1.114 122 L HN 0.314 nan 8.230 nan 0.000 0.485 123 N N 1.524 119.816 118.700 -0.681 0.000 3.043 123 N HA 0.239 4.976 4.740 -0.004 0.000 0.243 123 N C -2.873 172.746 175.510 0.182 0.000 1.347 123 N CA -1.425 51.480 53.050 -0.241 0.000 0.896 123 N CB 2.058 40.472 38.487 -0.121 0.000 1.501 123 N HN 0.037 nan 8.380 nan 0.000 0.504 124 P HA 0.080 nan 4.420 nan 0.000 0.225 124 P C 1.106 178.504 177.300 0.163 0.000 1.156 124 P CA 0.944 64.235 63.100 0.317 0.000 0.787 124 P CB 0.273 32.118 31.700 0.241 0.000 0.802 125 S N -0.701 115.061 115.700 0.103 0.000 2.345 125 S HA 0.001 4.468 4.470 -0.004 0.000 0.219 125 S C 1.148 175.780 174.600 0.053 0.000 1.031 125 S CA 1.299 59.535 58.200 0.060 0.000 0.984 125 S CB -0.456 62.765 63.200 0.035 0.000 0.874 125 S HN 0.339 nan 8.310 nan 0.000 0.451 126 S N -1.382 114.346 115.700 0.046 0.000 2.671 126 S HA 0.763 5.231 4.470 -0.004 0.000 0.277 126 S C 0.020 174.638 174.600 0.030 0.000 1.165 126 S CA -0.290 57.931 58.200 0.034 0.000 0.822 126 S CB 1.302 64.510 63.200 0.014 0.000 1.150 126 S HN 1.068 nan 8.310 nan 0.000 0.479 127 G N 0.327 109.142 108.800 0.024 0.000 2.508 127 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.220 127 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.220 127 G C 0.325 175.252 174.900 0.045 0.000 1.287 127 G CA -0.129 44.980 45.100 0.016 0.000 0.916 127 G HN 1.278 nan 8.290 nan 0.000 0.574 128 L N -1.161 120.092 121.223 0.050 0.000 2.056 128 L HA 0.033 4.371 4.340 -0.004 0.000 0.207 128 L C 2.854 179.847 176.870 0.204 0.000 1.078 128 L CA 2.203 57.097 54.840 0.089 0.000 0.749 128 L CB -0.344 41.770 42.059 0.091 0.000 0.901 128 L HN 0.677 nan 8.230 nan 0.000 0.433 129 W N 1.099 122.392 121.300 -0.010 0.000 2.311 129 W HA -0.166 4.492 4.660 -0.003 0.000 0.326 129 W C -0.276 176.239 176.519 -0.007 0.000 1.239 129 W CA 1.301 58.647 57.345 0.002 0.000 1.258 129 W CB -2.407 27.070 29.460 0.028 0.000 1.165 129 W HN 0.225 nan 8.180 nan 0.000 0.466 130 P HA -0.105 nan 4.420 nan 0.000 0.217 130 P C 1.322 178.651 177.300 0.048 0.000 1.150 130 P CA 2.865 66.032 63.100 0.112 0.000 0.832 130 P CB -0.332 31.427 31.700 0.098 0.000 0.787 131 A N 0.547 123.389 122.820 0.036 0.000 2.067 131 A HA -0.092 4.226 4.320 -0.004 0.000 0.219 131 A C 2.135 179.679 177.584 -0.066 0.000 1.158 131 A CA 2.038 54.058 52.037 -0.029 0.000 0.661 131 A CB -1.100 17.867 19.000 -0.055 0.000 0.801 131 A HN 0.412 nan 8.150 nan 0.000 0.452 132 S N -2.696 112.985 115.700 -0.032 0.000 2.629 132 S HA 0.421 4.888 4.470 -0.004 0.000 0.236 132 S C 1.136 175.704 174.600 -0.054 0.000 1.010 132 S CA 0.929 59.093 58.200 -0.060 0.000 0.981 132 S CB -0.220 62.951 63.200 -0.047 0.000 0.919 132 S HN 1.847 nan 8.310 nan 0.000 0.514 133 G N 2.500 111.277 108.800 -0.039 0.000 2.305 133 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.287 133 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.287 133 G C 0.509 175.338 174.900 -0.119 0.000 1.036 133 G CA 0.183 45.248 45.100 -0.059 0.000 0.887 133 G HN 1.199 nan 8.290 nan 0.000 0.505 134 L N -3.050 118.068 121.223 -0.174 0.000 4.179 134 L HA -0.270 4.068 4.340 -0.004 0.000 0.418 134 L C 1.939 178.670 176.870 -0.231 0.000 1.168 134 L CA 0.912 55.526 54.840 -0.377 0.000 0.972 134 L CB -1.698 40.039 42.059 -0.537 0.000 2.005 134 L HN 2.105 nan 8.230 nan 0.000 0.935 135 G N 0.181 108.906 108.800 -0.126 0.000 2.176 135 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.252 135 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.252 135 G C 0.902 175.748 174.900 -0.090 0.000 1.024 135 G CA 0.912 45.959 45.100 -0.088 0.000 0.755 135 G HN 0.812 nan 8.290 nan 0.000 0.507 136 Q N -0.798 118.946 119.800 -0.093 0.000 2.170 136 Q HA -0.073 4.265 4.340 -0.004 0.000 0.203 136 Q C 1.577 177.539 176.000 -0.063 0.000 0.976 136 Q CA 1.660 57.416 55.803 -0.079 0.000 0.858 136 Q CB -0.094 28.603 28.738 -0.069 0.000 0.907 136 Q HN 0.400 nan 8.270 nan 0.000 0.433 137 D N 0.383 120.751 120.400 -0.054 0.000 2.342 137 D HA 0.125 4.762 4.640 -0.004 0.000 0.221 137 D C -0.630 175.651 176.300 -0.033 0.000 1.101 137 D CA -0.230 53.748 54.000 -0.037 0.000 0.837 137 D CB 0.842 41.624 40.800 -0.029 0.000 0.938 137 D HN 0.132 nan 8.370 nan 0.000 0.508 138 V N 0.028 119.915 119.914 -0.045 0.000 3.113 138 V HA 0.572 4.690 4.120 -0.004 0.000 0.316 138 V C -0.966 175.092 176.094 -0.061 0.000 1.125 138 V CA -0.846 61.433 62.300 -0.035 0.000 1.026 138 V CB 2.143 33.951 31.823 -0.026 0.000 1.080 138 V HN -0.020 nan 8.190 nan 0.000 0.444 139 I N 3.645 124.186 120.570 -0.048 0.000 2.499 139 I HA 0.525 4.693 4.170 -0.004 0.000 0.288 139 I C -0.970 175.127 176.117 -0.033 0.000 1.048 139 I CA -0.832 60.411 61.300 -0.096 0.000 1.062 139 I CB 1.928 39.832 38.000 -0.161 0.000 1.238 139 I HN 0.418 nan 8.210 nan 0.000 0.426 140 V N 5.691 125.585 119.914 -0.032 0.000 2.555 140 V HA 0.869 4.986 4.120 -0.004 0.000 0.302 140 V C -0.379 175.753 176.094 0.064 0.000 1.038 140 V CA -0.207 62.108 62.300 0.024 0.000 0.887 140 V CB 1.774 33.614 31.823 0.028 0.000 0.991 140 V HN 0.827 nan 8.190 nan 0.000 0.434 141 A N 5.834 128.722 122.820 0.114 0.000 2.292 141 A HA 0.792 5.110 4.320 -0.004 0.000 0.319 141 A C -0.785 176.919 177.584 0.200 0.000 1.206 141 A CA -0.519 51.652 52.037 0.223 0.000 0.835 141 A CB 1.437 20.536 19.000 0.166 0.000 1.164 141 A HN 1.114 nan 8.150 nan 0.000 0.505 142 V N 3.780 123.855 119.914 0.268 0.000 2.334 142 V HA 0.277 4.395 4.120 -0.004 0.000 0.281 142 V C -0.818 175.464 176.094 0.313 0.000 1.016 142 V CA -0.319 62.121 62.300 0.234 0.000 0.832 142 V CB 0.782 32.705 31.823 0.168 0.000 0.999 142 V HN 0.678 nan 8.190 nan 0.000 0.439 143 L N 5.603 127.010 121.223 0.306 0.000 2.259 143 L HA 0.669 5.007 4.340 -0.004 0.000 0.288 143 L C 0.098 177.255 176.870 0.480 0.000 1.051 143 L CA 0.843 55.921 54.840 0.398 0.000 0.824 143 L CB 0.317 42.535 42.059 0.265 0.000 1.206 143 L HN 0.695 nan 8.230 nan 0.000 0.429 144 D N -0.267 120.320 120.400 0.312 0.000 3.435 144 D HA 0.117 4.754 4.640 -0.004 0.000 0.352 144 D C 0.340 176.575 176.300 -0.109 0.000 1.460 144 D CA 0.152 54.254 54.000 0.170 0.000 0.935 144 D CB 1.311 42.331 40.800 0.367 0.000 1.468 144 D HN 0.185 nan 8.370 nan 0.000 0.573 145 S N 0.025 115.702 115.700 -0.038 0.000 2.786 145 S HA 0.459 4.927 4.470 -0.004 0.000 0.223 145 S C 1.045 175.549 174.600 -0.160 0.000 0.956 145 S CA 1.030 59.133 58.200 -0.163 0.000 0.961 145 S CB -0.659 62.505 63.200 -0.060 0.000 0.784 145 S HN 1.004 nan 8.310 nan 0.000 0.519 146 G N 0.456 109.204 108.800 -0.087 0.000 2.500 146 G HA2 -0.039 3.919 3.960 -0.004 0.000 0.209 146 G HA3 -0.039 3.919 3.960 -0.004 0.000 0.209 146 G C -0.969 173.912 174.900 -0.032 0.000 1.283 146 G CA -0.384 44.663 45.100 -0.089 0.000 0.960 146 G HN 0.882 nan 8.290 nan 0.000 0.528 147 I N -1.053 119.497 120.570 -0.033 0.000 2.913 147 I HA 0.591 4.759 4.170 -0.004 0.000 0.302 147 I C -1.171 175.002 176.117 0.094 0.000 1.246 147 I CA -1.223 60.056 61.300 -0.036 0.000 1.010 147 I CB 2.059 39.904 38.000 -0.258 0.000 1.259 147 I HN 0.831 nan 8.210 nan 0.000 0.434 148 W N 8.567 129.858 121.300 -0.015 0.000 2.295 148 W HA 0.330 4.988 4.660 -0.004 0.000 0.333 148 W C -2.051 174.539 176.519 0.118 0.000 0.990 148 W CA -2.005 55.370 57.345 0.050 0.000 1.453 148 W CB 1.233 30.722 29.460 0.048 0.000 1.263 148 W HN 0.428 nan 8.180 nan 0.000 0.380 149 P HA -0.277 nan 4.420 nan 0.000 0.215 149 P C 1.205 178.533 177.300 0.047 0.000 1.157 149 P CA 2.118 65.157 63.100 -0.101 0.000 0.868 149 P CB 0.091 31.587 31.700 -0.339 0.000 0.788 150 E N 0.193 120.331 120.200 -0.104 0.000 2.515 150 E HA -0.023 4.325 4.350 -0.004 0.000 0.201 150 E C 0.654 177.372 176.600 0.196 0.000 1.071 150 E CA 0.135 56.552 56.400 0.028 0.000 0.880 150 E CB -0.793 28.892 29.700 -0.025 0.000 0.828 150 E HN 0.084 nan 8.360 nan 0.000 0.540 151 S N 0.302 116.203 115.700 0.335 0.000 2.549 151 S HA 0.297 4.764 4.470 -0.004 0.000 0.283 151 S C 1.314 175.928 174.600 0.024 0.000 1.320 151 S CA 0.236 58.542 58.200 0.177 0.000 1.058 151 S CB 1.138 64.392 63.200 0.090 0.000 0.882 151 S HN 0.324 nan 8.310 nan 0.000 0.498 152 A N 4.489 127.320 122.820 0.018 0.000 1.986 152 A HA -0.060 4.257 4.320 -0.004 0.000 0.220 152 A C 2.325 179.872 177.584 -0.062 0.000 1.171 152 A CA 2.174 54.226 52.037 0.026 0.000 0.640 152 A CB -1.081 17.972 19.000 0.088 0.000 0.811 152 A HN 0.853 nan 8.150 nan 0.000 0.451 153 S N -1.154 114.401 115.700 -0.242 0.000 2.442 153 S HA -0.028 4.439 4.470 -0.004 0.000 0.236 153 S C 0.791 175.120 174.600 -0.451 0.000 1.007 153 S CA 0.989 58.928 58.200 -0.435 0.000 0.965 153 S CB -0.416 62.358 63.200 -0.710 0.000 0.773 153 S HN 0.660 nan 8.310 nan 0.000 0.504 154 F N 0.865 120.840 119.950 0.040 0.000 2.668 154 F HA 0.327 4.852 4.527 -0.004 0.000 0.301 154 F C 0.817 176.618 175.800 0.000 0.000 1.106 154 F CA -0.745 57.261 58.000 0.011 0.000 1.289 154 F CB 0.281 39.289 39.000 0.014 0.000 1.006 154 F HN -0.032 nan 8.300 nan 0.000 0.535 155 Q N 1.219 121.080 119.800 0.102 0.000 2.249 155 Q HA 0.183 4.521 4.340 -0.004 0.000 0.226 155 Q C -0.177 175.852 176.000 0.049 0.000 0.983 155 Q CA -0.106 55.737 55.803 0.065 0.000 0.930 155 Q CB 0.929 29.693 28.738 0.043 0.000 1.193 155 Q HN 0.262 nan 8.270 nan 0.000 0.508 156 D N -1.011 119.410 120.400 0.034 0.000 2.886 156 D HA 0.142 4.780 4.640 -0.004 0.000 0.355 156 D C -0.378 175.935 176.300 0.020 0.000 1.274 156 D CA -0.296 53.718 54.000 0.024 0.000 0.836 156 D CB 0.235 41.044 40.800 0.014 0.000 1.109 156 D HN 0.115 nan 8.370 nan 0.000 0.488 157 D N 0.827 121.245 120.400 0.029 0.000 2.117 157 D HA -0.011 4.627 4.640 -0.004 0.000 0.198 157 D C 1.697 178.009 176.300 0.019 0.000 0.982 157 D CA 1.401 55.415 54.000 0.024 0.000 0.828 157 D CB 0.039 40.857 40.800 0.031 0.000 0.967 157 D HN 0.516 nan 8.370 nan 0.000 0.464 158 G N -0.574 108.244 108.800 0.030 0.000 4.098 158 G HA2 0.237 4.195 3.960 -0.004 0.000 0.300 158 G HA3 0.237 4.195 3.960 -0.004 0.000 0.300 158 G C 0.030 174.935 174.900 0.007 0.000 1.187 158 G CA -0.321 44.790 45.100 0.018 0.000 0.964 158 G HN -0.077 nan 8.290 nan 0.000 0.559 159 M N 2.274 121.875 119.600 0.002 0.000 2.180 159 M HA 0.362 4.840 4.480 -0.004 0.000 0.350 159 M C -2.368 173.926 176.300 -0.010 0.000 1.125 159 M CA -2.835 52.459 55.300 -0.010 0.000 1.031 159 M CB 1.432 34.026 32.600 -0.011 0.000 1.623 159 M HN -0.001 nan 8.290 nan 0.000 0.451 160 P HA 0.220 nan 4.420 nan 0.000 0.276 160 P C -0.488 176.808 177.300 -0.008 0.000 1.252 160 P CA -0.368 62.725 63.100 -0.011 0.000 0.802 160 P CB 0.667 32.359 31.700 -0.014 0.000 1.035 161 E N 0.031 120.231 120.200 -0.000 0.000 2.492 161 E HA -0.023 4.325 4.350 -0.004 0.000 0.266 161 E C 0.210 176.815 176.600 0.009 0.000 1.047 161 E CA 0.176 56.581 56.400 0.008 0.000 0.968 161 E CB 0.024 29.732 29.700 0.014 0.000 0.960 161 E HN 0.333 nan 8.360 nan 0.000 0.452 162 I N 4.267 124.849 120.570 0.020 0.000 2.618 162 I HA 0.016 4.183 4.170 -0.004 0.000 0.284 162 I C -1.676 174.474 176.117 0.054 0.000 1.146 162 I CA -1.700 59.615 61.300 0.026 0.000 1.425 162 I CB -0.128 37.907 38.000 0.058 0.000 1.383 162 I HN 0.260 nan 8.210 nan 0.000 0.562 163 P HA -0.043 nan 4.420 nan 0.000 0.261 163 P C 0.021 177.397 177.300 0.127 0.000 1.183 163 P CA -0.206 62.939 63.100 0.075 0.000 0.761 163 P CB 0.438 32.180 31.700 0.070 0.000 0.785 164 K N 5.154 125.610 120.400 0.094 0.000 2.211 164 K HA -0.201 4.117 4.320 -0.004 0.000 0.204 164 K C 1.885 178.550 176.600 0.109 0.000 1.047 164 K CA 1.468 57.810 56.287 0.092 0.000 0.935 164 K CB -0.585 31.950 32.500 0.058 0.000 0.728 164 K HN 0.299 nan 8.250 nan 0.000 0.452 165 R N 0.264 120.836 120.500 0.120 0.000 2.170 165 R HA -0.144 4.194 4.340 -0.004 0.000 0.242 165 R C 0.134 176.536 176.300 0.171 0.000 1.145 165 R CA 0.817 56.991 56.100 0.124 0.000 0.984 165 R CB -0.162 30.214 30.300 0.127 0.000 0.869 165 R HN 0.552 nan 8.270 nan 0.000 0.455 166 W N 1.311 122.625 121.300 0.023 0.000 2.316 166 W HA 0.188 4.846 4.660 -0.004 0.000 0.321 166 W C -0.653 175.882 176.519 0.026 0.000 1.203 166 W CA -0.230 57.133 57.345 0.029 0.000 1.214 166 W CB 0.917 30.395 29.460 0.031 0.000 1.169 166 W HN -0.032 nan 8.180 nan 0.000 0.561 167 K N 3.289 123.203 120.400 -0.810 0.000 2.609 167 K HA 0.186 4.504 4.320 -0.004 0.000 0.195 167 K C 0.611 176.747 176.600 -0.773 0.000 1.144 167 K CA -0.285 55.657 56.287 -0.574 0.000 1.084 167 K CB 0.835 33.159 32.500 -0.294 0.000 0.877 167 K HN 0.487 nan 8.250 nan 0.000 0.540 168 G N 1.723 109.556 108.800 -1.611 0.000 2.554 168 G HA2 0.237 4.194 3.960 -0.004 0.000 0.238 168 G HA3 0.237 4.194 3.960 -0.004 0.000 0.238 168 G C 0.328 175.136 174.900 -0.154 0.000 1.259 168 G CA -0.402 44.204 45.100 -0.823 0.000 0.843 168 G HN 0.302 nan 8.290 nan 0.000 0.582 169 I N -1.705 118.832 120.570 -0.054 0.000 2.783 169 I HA 0.525 4.693 4.170 -0.004 0.000 0.312 169 I C -0.240 175.909 176.117 0.054 0.000 0.988 169 I CA -1.078 60.222 61.300 -0.001 0.000 1.182 169 I CB 1.973 39.944 38.000 -0.048 0.000 1.368 169 I HN 0.352 nan 8.210 nan 0.000 0.511 170 c N 4.650 123.291 118.600 0.067 0.000 2.250 170 c HA 0.301 4.868 4.570 -0.004 0.000 0.380 170 c C 0.581 174.718 174.090 0.078 0.000 1.075 170 c CA -0.642 55.749 56.329 0.103 0.000 1.577 170 c CB -1.538 41.066 42.510 0.156 0.000 1.608 170 c HN 0.826 nan 8.230 nan 0.000 0.477 171 K N 4.519 124.910 120.400 -0.015 0.000 2.436 171 K HA 0.191 4.508 4.320 -0.004 0.000 0.282 171 K C -2.151 174.488 176.600 0.065 0.000 1.044 171 K CA -0.634 55.635 56.287 -0.031 0.000 1.028 171 K CB 0.591 32.981 32.500 -0.184 0.000 0.919 171 K HN 0.374 nan 8.250 nan 0.000 0.474 172 P HA 0.249 nan 4.420 nan 0.000 0.274 172 P C -0.376 177.028 177.300 0.174 0.000 1.237 172 P CA -0.418 62.779 63.100 0.161 0.000 0.793 172 P CB 1.333 33.098 31.700 0.109 0.000 0.977 173 G N -0.662 108.204 108.800 0.110 0.000 2.428 173 G HA2 0.307 4.265 3.960 -0.004 0.000 0.305 173 G HA3 0.307 4.265 3.960 -0.004 0.000 0.305 173 G C -1.206 173.692 174.900 -0.004 0.000 1.260 173 G CA -0.552 44.554 45.100 0.009 0.000 0.853 173 G HN 0.384 nan 8.290 nan 0.000 0.480 174 T N 1.651 116.166 114.554 -0.064 0.000 2.905 174 T HA 0.219 4.566 4.350 -0.004 0.000 0.299 174 T C 0.620 175.325 174.700 0.008 0.000 1.024 174 T CA 1.145 63.230 62.100 -0.025 0.000 1.151 174 T CB 0.233 69.080 68.868 -0.035 0.000 0.987 174 T HN 0.657 nan 8.240 nan 0.000 0.535 175 Q N 0.649 120.455 119.800 0.010 0.000 2.406 175 Q HA -0.207 4.130 4.340 -0.004 0.000 0.339 175 Q C -0.605 175.406 176.000 0.018 0.000 1.337 175 Q CA 0.610 56.404 55.803 -0.014 0.000 0.985 175 Q CB -1.483 27.232 28.738 -0.039 0.000 1.216 175 Q HN 0.700 nan 8.270 nan 0.000 0.415 176 F N 0.883 120.758 119.950 -0.125 0.000 2.767 176 F HA 0.303 4.827 4.527 -0.004 0.000 0.341 176 F C -1.013 174.740 175.800 -0.079 0.000 1.192 176 F CA -1.093 56.828 58.000 -0.131 0.000 1.127 176 F CB 1.028 39.931 39.000 -0.162 0.000 1.388 176 F HN 0.204 nan 8.300 nan 0.000 0.574 177 N N 3.670 122.415 118.700 0.075 0.000 2.381 177 N HA 0.579 5.317 4.740 -0.004 0.000 0.294 177 N C -0.002 175.574 175.510 0.109 0.000 1.216 177 N CA -0.449 52.661 53.050 0.099 0.000 0.803 177 N CB 1.639 40.133 38.487 0.011 0.000 1.372 177 N HN 0.518 nan 8.380 nan 0.000 0.500 178 A N -0.399 122.483 122.820 0.104 0.000 2.277 178 A HA -0.034 4.283 4.320 -0.004 0.000 0.208 178 A C 1.203 178.816 177.584 0.048 0.000 1.202 178 A CA 1.171 53.268 52.037 0.100 0.000 0.762 178 A CB -1.223 17.817 19.000 0.067 0.000 0.770 178 A HN 0.791 nan 8.150 nan 0.000 0.487 179 S N -2.601 113.095 115.700 -0.006 0.000 2.539 179 S HA 0.197 4.664 4.470 -0.004 0.000 0.221 179 S C 1.171 175.713 174.600 -0.096 0.000 0.987 179 S CA 0.278 58.455 58.200 -0.037 0.000 0.929 179 S CB -0.187 62.986 63.200 -0.045 0.000 0.832 179 S HN 0.266 nan 8.310 nan 0.000 0.492 180 M N 1.660 121.159 119.600 -0.168 0.000 2.659 180 M HA 0.351 4.829 4.480 -0.004 0.000 0.243 180 M C -0.113 176.073 176.300 -0.191 0.000 1.111 180 M CA -0.142 54.936 55.300 -0.369 0.000 1.070 180 M CB -0.744 31.213 32.600 -1.071 0.000 1.525 180 M HN 0.419 nan 8.290 nan 0.000 0.517 181 c N 1.017 119.592 118.600 -0.041 0.000 2.358 181 c HA 0.725 5.293 4.570 -0.004 0.000 0.354 181 c C 0.487 174.577 174.090 0.001 0.000 1.183 181 c CA -0.897 55.440 56.329 0.013 0.000 2.150 181 c CB 0.995 43.552 42.510 0.079 0.000 2.361 181 c HN 0.685 nan 8.230 nan 0.000 0.535 182 N N 0.293 118.996 118.700 0.005 0.000 3.479 182 N HA 0.342 5.079 4.740 -0.004 0.000 0.336 182 N C -0.062 175.449 175.510 0.000 0.000 1.623 182 N CA -0.916 52.137 53.050 0.005 0.000 0.759 182 N CB 0.354 38.842 38.487 0.002 0.000 2.016 182 N HN 0.445 nan 8.380 nan 0.000 0.637 183 R N -0.882 119.616 120.500 -0.002 0.000 2.323 183 R HA 0.089 4.427 4.340 -0.004 0.000 0.198 183 R C 0.677 176.958 176.300 -0.031 0.000 0.988 183 R CA 0.633 56.724 56.100 -0.015 0.000 1.041 183 R CB -0.081 30.215 30.300 -0.007 0.000 0.926 183 R HN 0.590 nan 8.270 nan 0.000 0.476 184 K N 0.838 121.228 120.400 -0.017 0.000 2.309 184 K HA 0.121 4.439 4.320 -0.004 0.000 0.210 184 K C 0.694 177.278 176.600 -0.026 0.000 1.114 184 K CA 0.206 56.488 56.287 -0.010 0.000 0.912 184 K CB 0.278 32.803 32.500 0.041 0.000 1.198 184 K HN 0.011 nan 8.250 nan 0.000 0.471 185 L N 4.431 125.649 121.223 -0.008 0.000 2.375 185 L HA 0.285 4.623 4.340 -0.004 0.000 0.276 185 L C 0.689 177.529 176.870 -0.050 0.000 1.162 185 L CA -0.201 54.613 54.840 -0.044 0.000 0.991 185 L CB 0.329 42.365 42.059 -0.038 0.000 1.315 185 L HN 0.522 nan 8.230 nan 0.000 0.431 186 I N 0.047 120.543 120.570 -0.124 0.000 3.251 186 I HA 0.326 4.494 4.170 -0.004 0.000 0.277 186 I C 0.647 176.787 176.117 0.038 0.000 1.268 186 I CA 0.208 61.434 61.300 -0.124 0.000 1.449 186 I CB 0.109 37.872 38.000 -0.394 0.000 1.083 186 I HN 0.496 nan 8.210 nan 0.000 0.464 187 G N 1.057 109.865 108.800 0.013 0.000 2.719 187 G HA2 0.745 4.702 3.960 -0.004 0.000 0.298 187 G HA3 0.745 4.702 3.960 -0.004 0.000 0.298 187 G C -1.698 173.192 174.900 -0.017 0.000 1.411 187 G CA -0.225 44.971 45.100 0.160 0.000 0.991 187 G HN 0.379 nan 8.290 nan 0.000 0.509 188 A N 1.703 124.499 122.820 -0.040 0.000 2.402 188 A HA 0.814 5.132 4.320 -0.004 0.000 0.291 188 A C -1.154 176.299 177.584 -0.219 0.000 1.051 188 A CA -0.737 51.209 52.037 -0.153 0.000 0.716 188 A CB 1.975 20.929 19.000 -0.076 0.000 1.223 188 A HN 0.723 nan 8.150 nan 0.000 0.425 189 N N 0.786 119.325 118.700 -0.269 0.000 2.367 189 N HA 0.638 5.376 4.740 -0.004 0.000 0.278 189 N C -1.623 173.769 175.510 -0.196 0.000 1.117 189 N CA -0.305 52.565 53.050 -0.301 0.000 0.867 189 N CB 1.802 40.109 38.487 -0.299 0.000 1.649 189 N HN 0.630 nan 8.380 nan 0.000 0.479 190 Y N 0.258 120.256 120.300 -0.504 0.000 2.570 190 Y HA 0.838 5.386 4.550 -0.004 0.000 0.345 190 Y C -1.436 174.150 175.900 -0.523 0.000 1.014 190 Y CA -1.331 56.621 58.100 -0.246 0.000 1.063 190 Y CB 1.089 39.542 38.460 -0.011 0.000 1.272 190 Y HN 0.217 nan 8.280 nan 0.000 0.477 191 F N 2.088 122.274 119.950 0.394 0.000 2.612 191 F HA 0.357 4.882 4.527 -0.004 0.000 0.332 191 F C -0.133 175.838 175.800 0.285 0.000 1.167 191 F CA -1.082 57.060 58.000 0.238 0.000 0.970 191 F CB 1.551 40.674 39.000 0.205 0.000 1.234 191 F HN 0.640 nan 8.300 nan 0.000 0.453 192 N N 0.563 119.373 118.700 0.183 0.000 2.166 192 N HA 0.044 4.782 4.740 -0.004 0.000 0.213 192 N C 0.949 176.403 175.510 -0.095 0.000 1.222 192 N CA -0.151 52.843 53.050 -0.093 0.000 0.900 192 N CB 0.033 38.285 38.487 -0.392 0.000 1.055 192 N HN 0.360 nan 8.380 nan 0.000 0.515 193 K N 0.571 120.957 120.400 -0.024 0.000 2.127 193 K HA -0.116 4.201 4.320 -0.004 0.000 0.208 193 K C 1.816 178.332 176.600 -0.141 0.000 1.047 193 K CA 1.756 58.003 56.287 -0.066 0.000 0.927 193 K CB -0.467 32.021 32.500 -0.020 0.000 0.716 193 K HN 0.413 nan 8.250 nan 0.000 0.450 194 G N 1.392 110.108 108.800 -0.140 0.000 2.422 194 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.218 194 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.218 194 G C 1.511 175.930 174.900 -0.803 0.000 1.146 194 G CA 0.609 45.503 45.100 -0.343 0.000 0.769 194 G HN 0.165 nan 8.290 nan 0.000 0.547 195 I N 0.286 120.526 120.570 -0.550 0.000 2.233 195 I HA -0.072 4.095 4.170 -0.004 0.000 0.243 195 I C 2.692 178.606 176.117 -0.338 0.000 1.093 195 I CA 0.541 61.547 61.300 -0.490 0.000 1.380 195 I CB -0.230 37.666 38.000 -0.173 0.000 1.067 195 I HN 0.116 nan 8.210 nan 0.000 0.413 196 L N 0.691 121.765 121.223 -0.249 0.000 1.994 196 L HA -0.201 4.137 4.340 -0.004 0.000 0.208 196 L C 2.966 179.736 176.870 -0.167 0.000 1.071 196 L CA 1.456 56.195 54.840 -0.168 0.000 0.745 196 L CB -0.962 41.019 42.059 -0.130 0.000 0.892 196 L HN 0.239 nan 8.230 nan 0.000 0.431 197 A N 0.782 123.485 122.820 -0.195 0.000 1.903 197 A HA -0.331 3.987 4.320 -0.004 0.000 0.219 197 A C 2.037 179.519 177.584 -0.170 0.000 1.191 197 A CA 2.580 54.518 52.037 -0.165 0.000 0.638 197 A CB -1.016 17.883 19.000 -0.168 0.000 0.823 197 A HN 0.553 nan 8.150 nan 0.000 0.451 198 N N -0.875 117.660 118.700 -0.275 0.000 2.289 198 N HA -0.100 4.637 4.740 -0.004 0.000 0.184 198 N C -0.432 175.031 175.510 -0.079 0.000 1.016 198 N CA 1.513 54.450 53.050 -0.188 0.000 0.872 198 N CB 0.109 38.416 38.487 -0.301 0.000 0.973 198 N HN 0.422 nan 8.380 nan 0.000 0.433 199 D N -2.798 117.547 120.400 -0.092 0.000 2.521 199 D HA 0.181 4.819 4.640 -0.004 0.000 0.195 199 D C -2.642 173.622 176.300 -0.059 0.000 1.286 199 D CA -1.153 52.820 54.000 -0.044 0.000 0.854 199 D CB 1.448 42.244 40.800 -0.005 0.000 1.723 199 D HN -0.135 nan 8.370 nan 0.000 0.550 200 P HA 0.150 nan 4.420 nan 0.000 0.252 200 P C 1.077 178.357 177.300 -0.034 0.000 1.218 200 P CA 0.328 63.399 63.100 -0.049 0.000 0.807 200 P CB 0.552 32.227 31.700 -0.042 0.000 1.072 201 T N -0.551 113.989 114.554 -0.023 0.000 3.113 201 T HA 0.041 4.388 4.350 -0.004 0.000 0.263 201 T C 0.807 175.501 174.700 -0.010 0.000 1.143 201 T CA 0.473 62.565 62.100 -0.013 0.000 1.090 201 T CB -0.406 68.459 68.868 -0.006 0.000 0.922 201 T HN -0.147 nan 8.240 nan 0.000 0.521 202 V N 3.256 123.160 119.914 -0.015 0.000 2.614 202 V HA 0.180 4.298 4.120 -0.004 0.000 0.291 202 V C 0.238 176.323 176.094 -0.014 0.000 1.049 202 V CA -0.743 61.551 62.300 -0.009 0.000 1.038 202 V CB 0.841 32.658 31.823 -0.010 0.000 0.980 202 V HN 0.286 nan 8.190 nan 0.000 0.481 203 N N 4.522 123.220 118.700 -0.002 0.000 2.500 203 N HA 0.392 5.130 4.740 -0.004 0.000 0.236 203 N C -0.372 175.141 175.510 0.005 0.000 1.022 203 N CA -0.207 52.842 53.050 -0.001 0.000 0.935 203 N CB 1.044 39.534 38.487 0.006 0.000 1.147 203 N HN 0.552 nan 8.380 nan 0.000 0.512 204 I N 2.155 122.719 120.570 -0.010 0.000 2.389 204 I HA -0.037 4.131 4.170 -0.004 0.000 0.295 204 I C 1.475 177.612 176.117 0.032 0.000 1.117 204 I CA 0.036 61.337 61.300 0.001 0.000 1.317 204 I CB 0.155 38.116 38.000 -0.064 0.000 1.431 204 I HN 0.408 nan 8.210 nan 0.000 0.521 205 T N 5.088 119.675 114.554 0.054 0.000 2.635 205 T HA -0.211 4.136 4.350 -0.004 0.000 0.267 205 T C 0.942 175.675 174.700 0.055 0.000 1.040 205 T CA 1.458 63.590 62.100 0.052 0.000 1.156 205 T CB -0.134 68.770 68.868 0.059 0.000 0.863 205 T HN 0.399 nan 8.240 nan 0.000 0.430 206 M N 2.511 122.163 119.600 0.087 0.000 2.385 206 M HA 0.381 4.858 4.480 -0.004 0.000 0.346 206 M C -0.567 175.785 176.300 0.087 0.000 1.180 206 M CA -1.026 54.313 55.300 0.065 0.000 1.154 206 M CB 0.034 32.670 32.600 0.060 0.000 1.251 206 M HN -0.216 nan 8.290 nan 0.000 0.430 207 N N 2.348 121.049 118.700 0.001 0.000 3.331 207 N HA 0.321 5.059 4.740 -0.004 0.000 0.303 207 N C -1.342 173.900 175.510 -0.446 0.000 1.326 207 N CA 0.155 53.173 53.050 -0.054 0.000 1.207 207 N CB 0.073 38.544 38.487 -0.027 0.000 1.477 207 N HN 0.716 nan 8.380 nan 0.000 0.541 208 S N -1.368 113.940 115.700 -0.654 0.000 2.714 208 S HA 0.510 4.978 4.470 -0.004 0.000 0.280 208 S C 0.316 174.392 174.600 -0.872 0.000 1.200 208 S CA -0.321 57.068 58.200 -1.352 0.000 0.900 208 S CB 0.254 63.045 63.200 -0.682 0.000 1.235 208 S HN 0.041 nan 8.310 nan 0.000 0.512 209 A N 0.001 122.352 122.820 -0.780 0.000 2.238 209 A HA 0.339 4.657 4.320 -0.004 0.000 0.208 209 A C 1.011 178.412 177.584 -0.306 0.000 1.177 209 A CA 0.210 51.960 52.037 -0.479 0.000 0.804 209 A CB -0.632 18.061 19.000 -0.513 0.000 0.823 209 A HN 0.694 nan 8.150 nan 0.000 0.482 210 R N 0.973 121.347 120.500 -0.210 0.000 2.537 210 R HA 0.104 4.442 4.340 -0.004 0.000 0.280 210 R C -1.052 175.238 176.300 -0.016 0.000 1.058 210 R CA -0.215 55.880 56.100 -0.008 0.000 1.057 210 R CB 0.271 30.584 30.300 0.021 0.000 0.973 210 R HN 0.169 nan 8.270 nan 0.000 0.438 211 D N 2.433 122.893 120.400 0.100 0.000 2.295 211 D HA 0.029 4.667 4.640 -0.004 0.000 0.248 211 D C 0.242 176.622 176.300 0.134 0.000 1.154 211 D CA -0.104 53.944 54.000 0.079 0.000 0.857 211 D CB 1.507 42.364 40.800 0.095 0.000 1.117 211 D HN 0.658 nan 8.370 nan 0.000 0.468 212 T N -0.080 114.497 114.554 0.039 0.000 3.129 212 T HA 0.105 4.452 4.350 -0.004 0.000 0.267 212 T C 0.650 175.339 174.700 -0.018 0.000 1.018 212 T CA -0.315 61.807 62.100 0.036 0.000 0.903 212 T CB 0.291 69.191 68.868 0.052 0.000 1.067 212 T HN 0.371 nan 8.240 nan 0.000 0.549 213 D N 0.368 120.743 120.400 -0.042 0.000 2.929 213 D HA 0.240 4.878 4.640 -0.004 0.000 0.291 213 D C 1.707 177.938 176.300 -0.115 0.000 1.086 213 D CA 1.364 55.345 54.000 -0.032 0.000 0.971 213 D CB 0.667 41.477 40.800 0.016 0.000 1.275 213 D HN 0.483 nan 8.370 nan 0.000 0.469 214 G N 0.596 109.315 108.800 -0.134 0.000 2.391 214 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.204 214 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.204 214 G C 1.178 176.137 174.900 0.100 0.000 1.012 214 G CA 0.485 45.423 45.100 -0.271 0.000 0.651 214 G HN 0.420 nan 8.290 nan 0.000 0.494 215 H N 1.312 120.423 119.070 0.067 0.000 2.321 215 H HA -0.142 4.412 4.556 -0.004 0.000 0.295 215 H C 2.754 178.169 175.328 0.144 0.000 1.102 215 H CA 2.949 59.056 56.048 0.099 0.000 1.266 215 H CB -0.533 29.245 29.762 0.027 0.000 1.363 215 H HN 0.481 nan 8.280 nan 0.000 0.492 216 G N -0.986 107.961 108.800 0.244 0.000 2.402 216 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.216 216 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.216 216 G C 1.811 176.806 174.900 0.159 0.000 1.162 216 G CA 1.162 46.377 45.100 0.191 0.000 0.777 216 G HN 0.395 nan 8.290 nan 0.000 0.539 217 T N -0.235 114.419 114.554 0.167 0.000 2.777 217 T HA -0.082 4.266 4.350 -0.004 0.000 0.266 217 T C 2.023 176.913 174.700 0.316 0.000 1.040 217 T CA 1.494 63.747 62.100 0.254 0.000 1.141 217 T CB -0.298 68.720 68.868 0.250 0.000 0.868 217 T HN 0.454 nan 8.240 nan 0.000 0.444 218 H N 0.146 119.315 119.070 0.165 0.000 2.290 218 H HA -0.079 4.475 4.556 -0.004 0.000 0.298 218 H C 2.424 177.804 175.328 0.086 0.000 1.087 218 H CA 1.883 58.009 56.048 0.130 0.000 1.291 218 H CB -0.609 29.207 29.762 0.089 0.000 1.369 218 H HN 0.324 nan 8.280 nan 0.000 0.492 219 C N 0.351 119.751 119.300 0.168 0.000 2.413 219 C HA -0.133 4.325 4.460 -0.004 0.000 0.276 219 C C 3.093 178.144 174.990 0.101 0.000 1.236 219 C CA 1.002 60.079 59.018 0.099 0.000 1.735 219 C CB -1.387 26.420 27.740 0.112 0.000 2.031 219 C HN 0.775 nan 8.230 nan 0.000 0.474 220 A N 1.543 124.456 122.820 0.153 0.000 1.892 220 A HA -0.245 4.073 4.320 -0.004 0.000 0.218 220 A C 2.305 180.051 177.584 0.270 0.000 1.188 220 A CA 3.001 55.143 52.037 0.175 0.000 0.631 220 A CB -1.040 18.007 19.000 0.079 0.000 0.822 220 A HN 0.755 nan 8.150 nan 0.000 0.447 221 S N -0.226 115.666 115.700 0.321 0.000 2.402 221 S HA -0.042 4.425 4.470 -0.004 0.000 0.229 221 S C 1.834 176.428 174.600 -0.010 0.000 1.021 221 S CA 1.255 59.537 58.200 0.137 0.000 0.974 221 S CB -0.705 62.460 63.200 -0.058 0.000 0.800 221 S HN 0.488 nan 8.310 nan 0.000 0.484 222 I N 1.386 121.918 120.570 -0.063 0.000 2.394 222 I HA -0.133 4.035 4.170 -0.004 0.000 0.251 222 I C 2.928 178.953 176.117 -0.154 0.000 1.136 222 I CA 1.532 62.734 61.300 -0.163 0.000 1.425 222 I CB -0.561 37.303 38.000 -0.228 0.000 1.079 222 I HN 0.386 nan 8.210 nan 0.000 0.425 223 T N -0.493 114.026 114.554 -0.059 0.000 2.894 223 T HA 0.173 4.520 4.350 -0.004 0.000 0.258 223 T C 1.056 175.750 174.700 -0.010 0.000 1.043 223 T CA 1.302 63.385 62.100 -0.028 0.000 1.141 223 T CB 0.143 69.022 68.868 0.019 0.000 0.873 223 T HN 0.393 nan 8.240 nan 0.000 0.449 224 A N 0.222 123.046 122.820 0.006 0.000 2.579 224 A HA 0.617 4.935 4.320 -0.004 0.000 0.254 224 A C 0.655 178.231 177.584 -0.014 0.000 0.873 224 A CA -0.010 52.017 52.037 -0.017 0.000 1.106 224 A CB -0.072 18.925 19.000 -0.006 0.000 1.222 224 A HN 0.473 nan 8.150 nan 0.000 0.470 225 G N 0.628 109.407 108.800 -0.035 0.000 2.398 225 G HA2 0.318 4.275 3.960 -0.004 0.000 0.246 225 G HA3 0.318 4.275 3.960 -0.004 0.000 0.246 225 G C 0.082 174.865 174.900 -0.196 0.000 1.289 225 G CA -0.118 44.927 45.100 -0.093 0.000 0.869 225 G HN 0.325 nan 8.290 nan 0.000 0.543 226 N N 0.615 119.215 118.700 -0.166 0.000 2.399 226 N HA 0.162 4.900 4.740 -0.004 0.000 0.250 226 N C -0.005 175.380 175.510 -0.207 0.000 1.272 226 N CA -0.613 52.322 53.050 -0.192 0.000 0.928 226 N CB 0.161 38.618 38.487 -0.049 0.000 1.158 226 N HN 0.245 nan 8.380 nan 0.000 0.463 227 F N 0.594 120.511 119.950 -0.054 0.000 2.571 227 F HA 0.220 4.745 4.527 -0.004 0.000 0.384 227 F C 0.944 176.711 175.800 -0.054 0.000 1.058 227 F CA -0.201 57.772 58.000 -0.045 0.000 1.200 227 F CB 0.149 39.126 39.000 -0.038 0.000 1.077 227 F HN 0.307 nan 8.300 nan 0.000 0.558 228 A N 5.306 128.168 122.820 0.069 0.000 2.323 228 A HA 0.430 4.748 4.320 -0.004 0.000 0.305 228 A C -0.266 177.282 177.584 -0.061 0.000 1.275 228 A CA -1.029 50.996 52.037 -0.019 0.000 0.804 228 A CB 0.482 19.425 19.000 -0.095 0.000 1.152 228 A HN 0.532 nan 8.150 nan 0.000 0.487 229 K N 1.079 121.464 120.400 -0.024 0.000 2.382 229 K HA 0.290 4.608 4.320 -0.004 0.000 0.275 229 K C 1.045 177.600 176.600 -0.076 0.000 1.009 229 K CA 1.010 57.276 56.287 -0.035 0.000 0.970 229 K CB 0.678 33.167 32.500 -0.018 0.000 0.934 229 K HN 1.600 nan 8.250 nan 0.000 0.479 230 G N 1.192 109.947 108.800 -0.074 0.000 2.372 230 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.297 230 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.297 230 G C 0.106 174.934 174.900 -0.120 0.000 1.005 230 G CA 0.617 45.669 45.100 -0.080 0.000 1.173 230 G HN 0.454 nan 8.290 nan 0.000 0.511 231 V N -2.543 117.256 119.914 -0.192 0.000 3.103 231 V HA 1.036 5.154 4.120 -0.004 0.000 0.318 231 V C 0.268 176.253 176.094 -0.181 0.000 1.114 231 V CA 0.037 62.179 62.300 -0.263 0.000 1.020 231 V CB 2.047 33.456 31.823 -0.690 0.000 1.085 231 V HN 2.019 nan 8.190 nan 0.000 0.446 232 S N -0.279 115.341 115.700 -0.133 0.000 2.643 232 S HA 0.388 4.856 4.470 -0.004 0.000 0.266 232 S C -1.059 173.527 174.600 -0.023 0.000 1.130 232 S CA -0.346 57.825 58.200 -0.048 0.000 0.817 232 S CB 0.955 64.127 63.200 -0.046 0.000 1.107 232 S HN 1.594 nan 8.310 nan 0.000 0.471 233 H N 0.760 119.811 119.070 -0.032 0.000 2.726 233 H HA 0.538 5.092 4.556 -0.004 0.000 0.244 233 H C -0.627 174.804 175.328 0.171 0.000 1.669 233 H CA -0.547 55.493 56.048 -0.014 0.000 1.293 233 H CB -1.199 28.579 29.762 0.027 0.000 1.640 233 H HN 0.616 nan 8.280 nan 0.000 0.553 234 F N 2.500 122.355 119.950 -0.159 0.000 3.080 234 F HA -0.273 4.252 4.527 -0.004 0.000 0.292 234 F C 1.603 177.338 175.800 -0.108 0.000 0.891 234 F CA 1.094 59.008 58.000 -0.145 0.000 1.086 234 F CB -1.516 37.359 39.000 -0.209 0.000 1.095 234 F HN 0.815 nan 8.300 nan 0.000 0.633 235 G N -2.467 106.317 108.800 -0.027 0.000 2.234 235 G HA2 -0.331 3.626 3.960 -0.004 0.000 0.235 235 G HA3 -0.331 3.626 3.960 -0.004 0.000 0.235 235 G C 0.041 174.803 174.900 -0.230 0.000 0.997 235 G CA -0.098 44.903 45.100 -0.166 0.000 0.623 235 G HN 0.497 nan 8.290 nan 0.000 0.514 236 Y N 0.137 120.445 120.300 0.013 0.000 2.301 236 Y HA 0.500 5.048 4.550 -0.004 0.000 0.325 236 Y C 1.290 177.210 175.900 0.033 0.000 1.203 236 Y CA 0.362 58.444 58.100 -0.030 0.000 1.255 236 Y CB 1.551 39.824 38.460 -0.313 0.000 1.232 236 Y HN 1.287 nan 8.280 nan 0.000 0.501 237 A N 1.552 124.563 122.820 0.318 0.000 2.745 237 A HA -0.171 4.147 4.320 -0.004 0.000 0.296 237 A C -2.535 175.117 177.584 0.114 0.000 1.500 237 A CA -0.140 52.055 52.037 0.264 0.000 0.766 237 A CB -2.265 16.933 19.000 0.330 0.000 1.030 237 A HN 0.414 nan 8.150 nan 0.000 0.489 238 P HA 0.522 nan 4.420 nan 0.000 0.272 238 P C 0.803 178.100 177.300 -0.004 0.000 1.230 238 P CA 1.154 64.251 63.100 -0.006 0.000 0.788 238 P CB 1.240 32.919 31.700 -0.034 0.000 0.949 239 G N 0.076 108.857 108.800 -0.030 0.000 2.302 239 G HA2 0.062 4.020 3.960 -0.004 0.000 0.276 239 G HA3 0.062 4.020 3.960 -0.004 0.000 0.276 239 G C -1.361 173.516 174.900 -0.038 0.000 1.316 239 G CA -0.669 44.423 45.100 -0.013 0.000 0.988 239 G HN 0.514 nan 8.290 nan 0.000 0.479 240 T N 1.298 115.857 114.554 0.008 0.000 2.744 240 T HA 0.673 5.021 4.350 -0.004 0.000 0.291 240 T C 0.575 175.286 174.700 0.019 0.000 0.957 240 T CA 0.700 62.810 62.100 0.017 0.000 1.002 240 T CB 1.197 70.128 68.868 0.105 0.000 0.919 240 T HN 1.488 nan 8.240 nan 0.000 0.468 241 A N 4.668 127.435 122.820 -0.089 0.000 2.310 241 A HA 0.816 5.133 4.320 -0.004 0.000 0.299 241 A C 0.283 177.826 177.584 -0.068 0.000 1.147 241 A CA -0.776 51.203 52.037 -0.097 0.000 0.818 241 A CB 0.528 19.371 19.000 -0.261 0.000 1.096 241 A HN 0.814 nan 8.150 nan 0.000 0.495 242 R N 1.757 122.217 120.500 -0.068 0.000 2.663 242 R HA 0.543 4.881 4.340 -0.004 0.000 0.267 242 R C -0.138 176.094 176.300 -0.113 0.000 1.038 242 R CA 0.011 55.987 56.100 -0.207 0.000 0.886 242 R CB 0.404 30.410 30.300 -0.490 0.000 1.249 242 R HN 1.008 nan 8.270 nan 0.000 0.463 243 G N 0.071 108.779 108.800 -0.154 0.000 2.606 243 G HA2 0.241 4.198 3.960 -0.004 0.000 0.252 243 G HA3 0.241 4.198 3.960 -0.004 0.000 0.252 243 G C 0.665 175.583 174.900 0.029 0.000 1.206 243 G CA -0.177 44.880 45.100 -0.071 0.000 0.861 243 G HN 0.414 nan 8.290 nan 0.000 0.561 244 V N 0.575 120.537 119.914 0.081 0.000 2.568 244 V HA 0.126 4.244 4.120 -0.004 0.000 0.253 244 V C 1.675 177.948 176.094 0.298 0.000 1.072 244 V CA 2.305 64.745 62.300 0.233 0.000 1.084 244 V CB -0.522 31.429 31.823 0.214 0.000 0.676 244 V HN 0.933 nan 8.190 nan 0.000 0.469 245 A N -0.245 122.628 122.820 0.089 0.000 2.709 245 A HA 0.665 4.983 4.320 -0.004 0.000 0.332 245 A C -1.664 175.799 177.584 -0.201 0.000 1.241 245 A CA -0.985 51.029 52.037 -0.038 0.000 0.782 245 A CB 0.791 19.785 19.000 -0.011 0.000 1.109 245 A HN 0.345 nan 8.150 nan 0.000 0.472 246 P HA -0.118 nan 4.420 nan 0.000 0.221 246 P C 1.044 178.139 177.300 -0.342 0.000 1.145 246 P CA 1.199 63.982 63.100 -0.528 0.000 0.795 246 P CB 0.216 31.322 31.700 -0.990 0.000 0.775 247 R N -1.738 118.595 120.500 -0.278 0.000 2.437 247 R HA 0.382 4.720 4.340 -0.004 0.000 0.257 247 R C 0.620 176.845 176.300 -0.126 0.000 0.927 247 R CA -0.267 55.732 56.100 -0.169 0.000 1.078 247 R CB 0.448 30.656 30.300 -0.153 0.000 1.161 247 R HN 0.079 nan 8.270 nan 0.000 0.529 248 A N 2.114 124.861 122.820 -0.123 0.000 2.466 248 A HA 0.166 4.484 4.320 -0.004 0.000 0.238 248 A C 0.191 177.722 177.584 -0.087 0.000 1.074 248 A CA -0.016 51.968 52.037 -0.089 0.000 0.774 248 A CB 0.372 19.333 19.000 -0.064 0.000 1.015 248 A HN 0.083 nan 8.150 nan 0.000 0.498 249 R N 0.847 121.283 120.500 -0.108 0.000 2.410 249 R HA 0.443 4.781 4.340 -0.004 0.000 0.288 249 R C -0.867 175.344 176.300 -0.149 0.000 1.051 249 R CA -0.310 55.699 56.100 -0.152 0.000 1.021 249 R CB 0.449 30.605 30.300 -0.240 0.000 1.032 249 R HN 0.655 nan 8.270 nan 0.000 0.481 250 L N 1.415 122.553 121.223 -0.142 0.000 2.307 250 L HA 0.546 4.884 4.340 -0.004 0.000 0.284 250 L C -0.172 176.602 176.870 -0.161 0.000 1.023 250 L CA -0.740 54.036 54.840 -0.107 0.000 0.810 250 L CB 1.849 43.871 42.059 -0.062 0.000 1.231 250 L HN 0.662 nan 8.230 nan 0.000 0.423 251 A N 4.137 126.910 122.820 -0.078 0.000 2.410 251 A HA 0.619 4.937 4.320 -0.004 0.000 0.289 251 A C -0.835 176.762 177.584 0.023 0.000 1.200 251 A CA -0.433 51.581 52.037 -0.039 0.000 0.751 251 A CB 1.156 20.227 19.000 0.120 0.000 1.161 251 A HN 0.371 nan 8.150 nan 0.000 0.459 252 V N 3.004 122.834 119.914 -0.139 0.000 2.461 252 V HA 0.304 4.422 4.120 -0.004 0.000 0.275 252 V C -0.985 174.992 176.094 -0.195 0.000 1.047 252 V CA 0.078 62.336 62.300 -0.069 0.000 0.955 252 V CB 0.363 32.127 31.823 -0.097 0.000 0.988 252 V HN 0.706 nan 8.190 nan 0.000 0.471 253 Y N 3.702 124.117 120.300 0.193 0.000 2.426 253 Y HA 0.405 4.952 4.550 -0.004 0.000 0.325 253 Y C 0.245 176.355 175.900 0.350 0.000 0.989 253 Y CA -0.776 57.531 58.100 0.345 0.000 1.284 253 Y CB 1.284 39.944 38.460 0.333 0.000 1.104 253 Y HN 0.508 nan 8.280 nan 0.000 0.481 254 K N 3.933 124.574 120.400 0.403 0.000 2.248 254 K HA 0.275 4.592 4.320 -0.004 0.000 0.281 254 K C -0.228 176.628 176.600 0.427 0.000 1.054 254 K CA -0.290 56.118 56.287 0.203 0.000 0.903 254 K CB 0.279 32.719 32.500 -0.100 0.000 1.077 254 K HN 0.700 nan 8.250 nan 0.000 0.474 255 F N 0.896 120.965 119.950 0.198 0.000 2.746 255 F HA 0.347 4.872 4.527 -0.004 0.000 0.320 255 F C -0.055 175.905 175.800 0.266 0.000 1.097 255 F CA -0.839 57.344 58.000 0.305 0.000 1.195 255 F CB 0.696 39.775 39.000 0.133 0.000 1.056 255 F HN 0.238 nan 8.300 nan 0.000 0.562 256 S N 1.143 116.496 115.700 -0.578 0.000 2.474 256 S HA 0.647 5.114 4.470 -0.004 0.000 0.321 256 S C -1.106 173.338 174.600 -0.261 0.000 1.080 256 S CA -0.343 57.600 58.200 -0.430 0.000 1.106 256 S CB 0.131 62.916 63.200 -0.691 0.000 0.984 256 S HN 0.179 nan 8.310 nan 0.000 0.464 257 F N 2.881 122.820 119.950 -0.017 0.000 2.575 257 F HA 0.499 5.024 4.527 -0.004 0.000 0.330 257 F C 1.738 177.557 175.800 0.031 0.000 1.056 257 F CA -1.114 56.898 58.000 0.021 0.000 0.964 257 F CB 0.979 40.014 39.000 0.058 0.000 1.258 257 F HN 0.572 nan 8.300 nan 0.000 0.484 258 N N 0.260 119.089 118.700 0.215 0.000 2.223 258 N HA -0.170 4.568 4.740 -0.004 0.000 0.185 258 N C 0.900 176.497 175.510 0.145 0.000 1.016 258 N CA 1.313 54.446 53.050 0.138 0.000 0.863 258 N CB 0.186 38.736 38.487 0.106 0.000 0.983 258 N HN 0.639 nan 8.380 nan 0.000 0.429 259 E N -0.409 119.902 120.200 0.185 0.000 2.435 259 E HA 0.204 4.552 4.350 -0.004 0.000 0.195 259 E C 0.327 177.032 176.600 0.175 0.000 1.029 259 E CA 0.223 56.709 56.400 0.144 0.000 0.865 259 E CB 0.445 30.207 29.700 0.104 0.000 0.833 259 E HN 0.448 nan 8.360 nan 0.000 0.510 260 G N -1.334 107.599 108.800 0.222 0.000 2.358 260 G HA2 0.249 4.207 3.960 -0.004 0.000 0.303 260 G HA3 0.249 4.207 3.960 -0.004 0.000 0.303 260 G C -1.037 174.029 174.900 0.276 0.000 1.537 260 G CA -0.890 44.344 45.100 0.223 0.000 0.928 260 G HN -0.132 nan 8.290 nan 0.000 0.656 261 T N 0.791 115.417 114.554 0.121 0.000 2.840 261 T HA 0.658 5.006 4.350 -0.004 0.000 0.287 261 T C -1.267 173.462 174.700 0.048 0.000 0.991 261 T CA -0.161 62.054 62.100 0.191 0.000 0.964 261 T CB 0.884 69.833 68.868 0.136 0.000 0.954 261 T HN 0.386 nan 8.240 nan 0.000 0.438 262 F N 1.310 121.414 119.950 0.256 0.000 2.507 262 F HA 0.350 4.875 4.527 -0.004 0.000 0.325 262 F C 1.836 177.700 175.800 0.106 0.000 1.116 262 F CA -0.764 57.330 58.000 0.155 0.000 0.930 262 F CB 1.874 40.934 39.000 0.101 0.000 1.146 262 F HN 0.507 nan 8.300 nan 0.000 0.447 263 T N 0.562 115.190 114.554 0.123 0.000 2.592 263 T HA -0.271 4.077 4.350 -0.004 0.000 0.267 263 T C 2.232 176.912 174.700 -0.033 0.000 1.060 263 T CA 2.476 64.542 62.100 -0.057 0.000 1.167 263 T CB -0.361 68.412 68.868 -0.157 0.000 0.863 263 T HN 0.725 nan 8.240 nan 0.000 0.431 264 S N 1.752 117.475 115.700 0.039 0.000 2.387 264 S HA -0.213 4.255 4.470 -0.004 0.000 0.230 264 S C 1.684 176.280 174.600 -0.007 0.000 1.035 264 S CA 1.598 59.798 58.200 -0.000 0.000 1.014 264 S CB -0.617 62.593 63.200 0.018 0.000 0.836 264 S HN 0.405 nan 8.310 nan 0.000 0.466 265 D N 1.515 121.968 120.400 0.090 0.000 2.117 265 D HA -0.027 4.611 4.640 -0.004 0.000 0.197 265 D C 1.957 178.217 176.300 -0.066 0.000 0.987 265 D CA 1.010 55.089 54.000 0.131 0.000 0.829 265 D CB -0.615 40.396 40.800 0.352 0.000 0.961 265 D HN 0.379 nan 8.370 nan 0.000 0.460 266 L N 1.247 122.337 121.223 -0.221 0.000 1.989 266 L HA -0.144 4.194 4.340 -0.004 0.000 0.211 266 L C 2.124 178.681 176.870 -0.523 0.000 1.071 266 L CA 1.507 55.874 54.840 -0.788 0.000 0.749 266 L CB -0.927 40.577 42.059 -0.924 0.000 0.890 266 L HN 0.023 nan 8.230 nan 0.000 0.431 267 I N -0.212 120.162 120.570 -0.327 0.000 2.264 267 I HA -0.304 3.863 4.170 -0.004 0.000 0.248 267 I C 2.550 178.503 176.117 -0.272 0.000 1.111 267 I CA 1.213 62.361 61.300 -0.253 0.000 1.382 267 I CB -0.648 37.251 38.000 -0.168 0.000 1.060 267 I HN 0.409 nan 8.210 nan 0.000 0.418 268 A N 0.647 123.299 122.820 -0.281 0.000 1.969 268 A HA -0.093 4.225 4.320 -0.004 0.000 0.218 268 A C 2.538 179.716 177.584 -0.677 0.000 1.169 268 A CA 1.634 53.481 52.037 -0.317 0.000 0.635 268 A CB -0.615 18.290 19.000 -0.159 0.000 0.810 268 A HN 0.430 nan 8.150 nan 0.000 0.445 269 A N -0.454 121.815 122.820 -0.918 0.000 1.873 269 A HA -0.092 4.225 4.320 -0.004 0.000 0.215 269 A C 2.281 179.501 177.584 -0.607 0.000 1.186 269 A CA 1.735 53.107 52.037 -1.109 0.000 0.616 269 A CB -0.522 18.117 19.000 -0.602 0.000 0.823 269 A HN 0.497 nan 8.150 nan 0.000 0.442 270 M N -0.445 118.885 119.600 -0.449 0.000 2.067 270 M HA -0.170 4.308 4.480 -0.004 0.000 0.260 270 M C 1.718 177.853 176.300 -0.276 0.000 1.069 270 M CA 1.871 56.968 55.300 -0.338 0.000 1.117 270 M CB -0.834 31.621 32.600 -0.241 0.000 1.334 270 M HN 0.354 nan 8.290 nan 0.000 0.407 271 D N 0.136 120.399 120.400 -0.228 0.000 2.149 271 D HA -0.240 4.398 4.640 -0.004 0.000 0.194 271 D C 1.874 178.105 176.300 -0.116 0.000 1.001 271 D CA 1.524 55.435 54.000 -0.147 0.000 0.849 271 D CB -0.482 40.245 40.800 -0.122 0.000 0.939 271 D HN 0.337 nan 8.370 nan 0.000 0.449 272 Q N 0.564 120.288 119.800 -0.126 0.000 2.119 272 Q HA 0.001 4.339 4.340 -0.004 0.000 0.201 272 Q C 1.904 177.903 176.000 -0.001 0.000 0.972 272 Q CA 1.762 57.578 55.803 0.022 0.000 0.847 272 Q CB -0.386 28.501 28.738 0.248 0.000 0.903 272 Q HN 0.209 nan 8.270 nan 0.000 0.433 273 A N -0.551 122.093 122.820 -0.293 0.000 1.877 273 A HA -0.121 4.196 4.320 -0.004 0.000 0.216 273 A C 2.257 179.787 177.584 -0.090 0.000 1.186 273 A CA 1.662 53.450 52.037 -0.414 0.000 0.620 273 A CB -0.912 17.575 19.000 -0.855 0.000 0.822 273 A HN 0.263 nan 8.150 nan 0.000 0.443 274 V N -0.056 119.794 119.914 -0.107 0.000 2.332 274 V HA -0.260 3.858 4.120 -0.004 0.000 0.248 274 V C 3.012 179.102 176.094 -0.007 0.000 1.055 274 V CA 1.980 64.254 62.300 -0.043 0.000 1.038 274 V CB -1.237 30.549 31.823 -0.062 0.000 0.651 274 V HN 0.613 nan 8.190 nan 0.000 0.450 275 A N -0.316 122.495 122.820 -0.015 0.000 1.969 275 A HA -0.202 4.116 4.320 -0.004 0.000 0.218 275 A C 1.894 179.475 177.584 -0.005 0.000 1.169 275 A CA 1.709 53.742 52.037 -0.007 0.000 0.635 275 A CB -0.485 18.509 19.000 -0.010 0.000 0.810 275 A HN 0.537 nan 8.150 nan 0.000 0.445 276 D N -1.005 119.410 120.400 0.024 0.000 2.312 276 D HA 0.158 4.796 4.640 -0.004 0.000 0.211 276 D C 1.356 177.676 176.300 0.034 0.000 0.964 276 D CA 1.331 55.304 54.000 -0.045 0.000 0.877 276 D CB -0.091 40.734 40.800 0.042 0.000 0.924 276 D HN 0.643 nan 8.370 nan 0.000 0.515 277 G N 0.131 109.008 108.800 0.127 0.000 2.131 277 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.201 277 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.201 277 G C 0.279 175.329 174.900 0.249 0.000 1.000 277 G CA -0.016 45.182 45.100 0.164 0.000 0.680 277 G HN 0.255 nan 8.290 nan 0.000 0.514 278 V N 0.968 121.039 119.914 0.260 0.000 2.694 278 V HA 0.105 4.223 4.120 -0.004 0.000 0.306 278 V C 1.511 177.675 176.094 0.116 0.000 1.054 278 V CA 0.921 63.349 62.300 0.214 0.000 1.161 278 V CB 1.040 32.960 31.823 0.161 0.000 0.916 278 V HN 0.375 nan 8.190 nan 0.000 0.490 279 D N 2.751 123.205 120.400 0.090 0.000 2.162 279 D HA 0.064 4.702 4.640 -0.004 0.000 0.203 279 D C 0.397 176.729 176.300 0.053 0.000 0.967 279 D CA 1.189 55.227 54.000 0.064 0.000 0.840 279 D CB 0.257 41.085 40.800 0.047 0.000 0.972 279 D HN 0.328 nan 8.370 nan 0.000 0.482 280 M N 0.103 119.733 119.600 0.050 0.000 2.531 280 M HA 0.414 4.892 4.480 -0.004 0.000 0.286 280 M C -1.037 175.289 176.300 0.044 0.000 1.232 280 M CA -0.559 54.769 55.300 0.047 0.000 0.877 280 M CB 3.029 35.659 32.600 0.050 0.000 1.726 280 M HN -0.280 nan 8.290 nan 0.000 0.463 281 I N 0.622 121.216 120.570 0.041 0.000 2.465 281 I HA 0.437 4.604 4.170 -0.004 0.000 0.291 281 I C -0.291 175.866 176.117 0.067 0.000 1.014 281 I CA -0.512 60.811 61.300 0.038 0.000 1.093 281 I CB 2.250 40.252 38.000 0.002 0.000 1.267 281 I HN 0.605 nan 8.210 nan 0.000 0.431 282 S N 7.279 123.034 115.700 0.092 0.000 2.519 282 S HA 0.699 5.167 4.470 -0.004 0.000 0.309 282 S C -0.990 173.710 174.600 0.166 0.000 1.100 282 S CA -0.516 57.755 58.200 0.119 0.000 1.059 282 S CB 1.066 64.335 63.200 0.115 0.000 1.008 282 S HN 0.550 nan 8.310 nan 0.000 0.478 283 I N 3.907 124.590 120.570 0.188 0.000 2.534 283 I HA 0.387 4.555 4.170 -0.004 0.000 0.286 283 I C -0.686 175.616 176.117 0.308 0.000 1.094 283 I CA -0.165 61.302 61.300 0.280 0.000 1.055 283 I CB 1.852 39.989 38.000 0.229 0.000 1.225 283 I HN 0.560 nan 8.210 nan 0.000 0.435 284 S N 6.937 122.876 115.700 0.399 0.000 2.979 284 S HA 0.420 4.888 4.470 -0.004 0.000 0.210 284 S C -1.017 173.652 174.600 0.114 0.000 1.364 284 S CA -0.210 58.152 58.200 0.271 0.000 1.208 284 S CB -0.495 62.877 63.200 0.288 0.000 1.167 284 S HN 0.470 nan 8.310 nan 0.000 0.519 285 Y N -0.195 120.180 120.300 0.124 0.000 2.553 285 Y HA 0.718 5.266 4.550 -0.004 0.000 0.347 285 Y C 0.434 176.312 175.900 -0.036 0.000 1.019 285 Y CA -1.000 57.115 58.100 0.025 0.000 1.032 285 Y CB 2.179 40.718 38.460 0.132 0.000 1.284 285 Y HN 0.288 nan 8.280 nan 0.000 0.466 286 G N 0.914 109.671 108.800 -0.072 0.000 2.759 286 G HA2 0.557 4.515 3.960 -0.004 0.000 0.297 286 G HA3 0.557 4.515 3.960 -0.004 0.000 0.297 286 G C -2.465 172.235 174.900 -0.334 0.000 1.434 286 G CA -0.641 44.402 45.100 -0.095 0.000 0.980 286 G HN 0.365 nan 8.290 nan 0.000 0.531 287 Y N 0.348 120.641 120.300 -0.011 0.000 2.468 287 Y HA 0.774 5.322 4.550 -0.004 0.000 0.342 287 Y C 0.707 176.439 175.900 -0.280 0.000 1.021 287 Y CA -0.836 57.204 58.100 -0.100 0.000 1.079 287 Y CB 2.487 40.900 38.460 -0.079 0.000 1.226 287 Y HN 0.440 nan 8.280 nan 0.000 0.460 288 R N 0.910 121.191 120.500 -0.364 0.000 2.854 288 R HA 0.621 4.959 4.340 -0.004 0.000 0.271 288 R C -1.302 174.161 176.300 -1.395 0.000 0.994 288 R CA -1.013 54.382 56.100 -1.174 0.000 0.945 288 R CB 1.461 30.980 30.300 -1.303 0.000 1.194 288 R HN 0.757 nan 8.270 nan 0.000 0.476 289 F N 0.652 119.294 119.950 -2.180 0.000 2.796 289 F HA -0.203 4.322 4.527 -0.004 0.000 0.285 289 F C -0.114 175.157 175.800 -0.881 0.000 0.742 289 F CA -0.090 56.962 58.000 -1.580 0.000 1.460 289 F CB -1.272 37.357 39.000 -0.618 0.000 1.656 289 F HN 0.323 nan 8.300 nan 0.000 0.390 290 I N -1.521 118.635 120.570 -0.690 0.000 2.656 290 I HA 0.682 4.850 4.170 -0.004 0.000 0.292 290 I C -2.756 173.335 176.117 -0.044 0.000 1.144 290 I CA -2.501 58.664 61.300 -0.225 0.000 1.038 290 I CB 2.024 39.900 38.000 -0.206 0.000 1.244 290 I HN -0.267 nan 8.210 nan 0.000 0.420 291 P HA 0.232 nan 4.420 nan 0.000 0.271 291 P C 1.195 178.257 177.300 -0.398 0.000 1.233 291 P CA -0.362 62.572 63.100 -0.276 0.000 0.789 291 P CB 1.448 32.709 31.700 -0.732 0.000 0.951 292 L N 0.810 121.868 121.223 -0.275 0.000 2.021 292 L HA -0.252 4.086 4.340 -0.004 0.000 0.215 292 L C 2.500 179.237 176.870 -0.223 0.000 1.074 292 L CA 2.064 56.835 54.840 -0.116 0.000 0.760 292 L CB -1.234 40.889 42.059 0.106 0.000 0.889 292 L HN 0.491 nan 8.230 nan 0.000 0.433 293 Y N -1.072 119.074 120.300 -0.257 0.000 2.680 293 Y HA -0.017 4.531 4.550 -0.004 0.000 0.303 293 Y C 1.547 177.351 175.900 -0.161 0.000 1.166 293 Y CA 0.150 58.090 58.100 -0.265 0.000 1.344 293 Y CB -0.810 37.419 38.460 -0.385 0.000 1.002 293 Y HN 0.233 nan 8.280 nan 0.000 0.537 294 E N -0.141 119.902 120.200 -0.262 0.000 2.630 294 E HA 0.007 4.355 4.350 -0.004 0.000 0.218 294 E C -0.396 176.108 176.600 -0.159 0.000 0.977 294 E CA -0.067 56.236 56.400 -0.160 0.000 1.038 294 E CB 0.400 29.992 29.700 -0.180 0.000 1.051 294 E HN 0.231 nan 8.360 nan 0.000 0.487 295 D N 0.863 121.186 120.400 -0.129 0.000 2.456 295 D HA 0.216 4.854 4.640 -0.004 0.000 0.219 295 D C 0.926 177.186 176.300 -0.066 0.000 1.126 295 D CA -0.118 53.834 54.000 -0.081 0.000 0.890 295 D CB 1.016 41.819 40.800 0.005 0.000 1.025 295 D HN 0.078 nan 8.370 nan 0.000 0.511 296 A N 4.850 127.579 122.820 -0.151 0.000 1.859 296 A HA -0.231 4.087 4.320 -0.004 0.000 0.218 296 A C 2.269 179.814 177.584 -0.065 0.000 1.209 296 A CA 1.280 53.228 52.037 -0.148 0.000 0.639 296 A CB -0.644 18.198 19.000 -0.263 0.000 0.835 296 A HN 0.745 nan 8.150 nan 0.000 0.450 297 I N -0.725 119.841 120.570 -0.008 0.000 2.264 297 I HA -0.244 3.924 4.170 -0.004 0.000 0.248 297 I C 2.831 179.013 176.117 0.108 0.000 1.111 297 I CA 1.652 62.981 61.300 0.049 0.000 1.382 297 I CB -0.368 37.710 38.000 0.130 0.000 1.060 297 I HN 0.452 nan 8.210 nan 0.000 0.418 298 S N 0.970 116.762 115.700 0.153 0.000 2.355 298 S HA -0.094 4.374 4.470 -0.004 0.000 0.222 298 S C 2.052 176.874 174.600 0.371 0.000 1.031 298 S CA 0.976 59.376 58.200 0.333 0.000 0.993 298 S CB -0.199 63.185 63.200 0.305 0.000 0.859 298 S HN 0.287 nan 8.310 nan 0.000 0.453 299 I N 1.710 122.368 120.570 0.146 0.000 2.118 299 I HA -0.249 3.919 4.170 -0.004 0.000 0.241 299 I C 2.806 178.929 176.117 0.011 0.000 1.070 299 I CA 1.446 62.759 61.300 0.021 0.000 1.327 299 I CB -0.656 37.310 38.000 -0.056 0.000 1.034 299 I HN 0.382 nan 8.210 nan 0.000 0.405 300 A N -0.053 122.766 122.820 -0.000 0.000 1.902 300 A HA -0.186 4.132 4.320 -0.004 0.000 0.217 300 A C 2.479 180.068 177.584 0.009 0.000 1.181 300 A CA 2.081 54.098 52.037 -0.033 0.000 0.623 300 A CB -0.724 18.224 19.000 -0.087 0.000 0.818 300 A HN 0.393 nan 8.150 nan 0.000 0.443 301 S N -1.172 114.589 115.700 0.101 0.000 2.370 301 S HA -0.172 4.296 4.470 -0.004 0.000 0.226 301 S C 1.637 176.280 174.600 0.072 0.000 1.033 301 S CA 1.546 59.848 58.200 0.170 0.000 1.011 301 S CB -0.534 62.884 63.200 0.363 0.000 0.852 301 S HN 0.614 nan 8.310 nan 0.000 0.457 302 F N 2.224 122.008 119.950 -0.276 0.000 2.095 302 F HA -0.102 4.423 4.527 -0.004 0.000 0.298 302 F C 2.350 177.897 175.800 -0.421 0.000 1.104 302 F CA 1.452 58.984 58.000 -0.779 0.000 1.232 302 F CB -0.863 37.507 39.000 -1.049 0.000 0.987 302 F HN 0.256 nan 8.300 nan 0.000 0.475 303 G N -0.411 108.378 108.800 -0.017 0.000 2.446 303 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.217 303 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.217 303 G C 1.809 176.640 174.900 -0.115 0.000 1.168 303 G CA 0.888 45.962 45.100 -0.043 0.000 0.771 303 G HN 0.606 nan 8.290 nan 0.000 0.551 304 A N 0.361 123.117 122.820 -0.106 0.000 1.883 304 A HA -0.071 4.246 4.320 -0.004 0.000 0.217 304 A C 2.356 179.857 177.584 -0.139 0.000 1.186 304 A CA 2.469 54.448 52.037 -0.096 0.000 0.624 304 A CB -0.434 18.529 19.000 -0.061 0.000 0.822 304 A HN 0.428 nan 8.150 nan 0.000 0.444 305 M N -0.819 118.642 119.600 -0.231 0.000 2.086 305 M HA -0.107 4.371 4.480 -0.004 0.000 0.261 305 M C 1.852 177.954 176.300 -0.330 0.000 1.067 305 M CA 1.809 56.912 55.300 -0.329 0.000 1.116 305 M CB -0.468 31.787 32.600 -0.575 0.000 1.348 305 M HN 0.308 nan 8.290 nan 0.000 0.407 306 M N 0.105 119.462 119.600 -0.404 0.000 2.346 306 M HA -0.173 4.304 4.480 -0.004 0.000 0.263 306 M C 0.945 177.171 176.300 -0.124 0.000 1.064 306 M CA 1.531 56.668 55.300 -0.272 0.000 1.083 306 M CB -1.104 31.364 32.600 -0.221 0.000 1.399 306 M HN 0.318 nan 8.290 nan 0.000 0.435 307 K N -0.386 119.951 120.400 -0.105 0.000 2.537 307 K HA 0.362 4.680 4.320 -0.004 0.000 0.206 307 K C 0.650 177.232 176.600 -0.030 0.000 1.041 307 K CA 0.214 56.471 56.287 -0.049 0.000 1.090 307 K CB 0.480 32.957 32.500 -0.038 0.000 0.833 307 K HN 0.384 nan 8.250 nan 0.000 0.493 308 G N 1.367 110.144 108.800 -0.039 0.000 2.225 308 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.264 308 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.264 308 G C -0.229 174.674 174.900 0.006 0.000 1.060 308 G CA -0.095 45.002 45.100 -0.004 0.000 0.833 308 G HN 0.160 nan 8.290 nan 0.000 0.498 309 V N 0.749 120.652 119.914 -0.019 0.000 2.443 309 V HA 0.604 4.721 4.120 -0.004 0.000 0.293 309 V C 0.316 176.406 176.094 -0.007 0.000 1.021 309 V CA -1.014 61.285 62.300 -0.002 0.000 0.848 309 V CB 1.625 33.443 31.823 -0.008 0.000 0.998 309 V HN 0.473 nan 8.190 nan 0.000 0.424 310 L N 6.451 127.687 121.223 0.021 0.000 2.397 310 L HA 0.562 4.900 4.340 -0.004 0.000 0.271 310 L C -0.249 176.643 176.870 0.036 0.000 1.148 310 L CA 0.481 55.339 54.840 0.030 0.000 0.825 310 L CB 1.511 43.602 42.059 0.053 0.000 1.117 310 L HN 0.438 nan 8.230 nan 0.000 0.456 311 V N 4.251 124.192 119.914 0.044 0.000 2.350 311 V HA 0.402 4.520 4.120 -0.004 0.000 0.285 311 V C -0.154 175.980 176.094 0.068 0.000 1.014 311 V CA -0.508 61.825 62.300 0.055 0.000 0.831 311 V CB 1.378 33.237 31.823 0.059 0.000 1.000 311 V HN 0.868 nan 8.190 nan 0.000 0.433 312 S N 4.253 119.997 115.700 0.074 0.000 2.452 312 S HA 0.770 5.238 4.470 -0.004 0.000 0.284 312 S C 0.160 174.817 174.600 0.096 0.000 1.171 312 S CA -0.346 57.904 58.200 0.082 0.000 1.064 312 S CB 1.247 64.498 63.200 0.085 0.000 0.967 312 S HN 1.003 nan 8.310 nan 0.000 0.484 313 A N 2.897 125.772 122.820 0.093 0.000 2.393 313 A HA 0.733 5.051 4.320 -0.004 0.000 0.306 313 A C 0.228 177.869 177.584 0.094 0.000 1.050 313 A CA -0.928 51.173 52.037 0.107 0.000 0.724 313 A CB 0.927 19.990 19.000 0.104 0.000 1.248 313 A HN 0.813 nan 8.150 nan 0.000 0.424 314 S N 1.056 116.818 115.700 0.103 0.000 2.559 314 S HA 0.324 4.792 4.470 -0.004 0.000 0.282 314 S C 1.105 175.743 174.600 0.064 0.000 1.336 314 S CA 0.095 58.344 58.200 0.082 0.000 1.037 314 S CB 0.995 64.242 63.200 0.079 0.000 0.853 314 S HN 1.765 nan 8.310 nan 0.000 0.523 315 A N 1.829 124.680 122.820 0.052 0.000 2.178 315 A HA 0.593 4.911 4.320 -0.004 0.000 0.211 315 A C 1.272 178.877 177.584 0.034 0.000 1.157 315 A CA 0.406 52.468 52.037 0.041 0.000 0.780 315 A CB -1.076 17.946 19.000 0.036 0.000 0.828 315 A HN 2.299 nan 8.150 nan 0.000 0.476 316 G N -0.882 107.936 108.800 0.029 0.000 2.570 316 G HA2 -0.039 3.919 3.960 -0.004 0.000 0.686 316 G HA3 -0.039 3.919 3.960 -0.004 0.000 0.686 316 G C -0.665 174.246 174.900 0.018 0.000 1.257 316 G CA -0.260 44.849 45.100 0.015 0.000 0.846 316 G HN 0.194 nan 8.290 nan 0.000 0.627 317 N N 0.007 118.714 118.700 0.012 0.000 2.351 317 N HA 0.144 4.882 4.740 -0.004 0.000 0.254 317 N C 0.865 176.390 175.510 0.025 0.000 1.241 317 N CA -0.265 52.797 53.050 0.019 0.000 0.883 317 N CB 0.734 39.230 38.487 0.014 0.000 1.202 317 N HN 0.345 nan 8.380 nan 0.000 0.512 318 R N 0.540 121.058 120.500 0.031 0.000 2.694 318 R HA 0.306 4.644 4.340 -0.004 0.000 0.334 318 R C 0.935 177.264 176.300 0.047 0.000 1.143 318 R CA -0.466 55.660 56.100 0.044 0.000 1.073 318 R CB -0.223 30.111 30.300 0.057 0.000 1.366 318 R HN 0.109 nan 8.270 nan 0.000 0.577 319 G N 1.440 110.264 108.800 0.040 0.000 2.653 319 G HA2 0.206 4.164 3.960 -0.004 0.000 0.265 319 G HA3 0.206 4.164 3.960 -0.004 0.000 0.265 319 G C -1.648 173.276 174.900 0.041 0.000 1.237 319 G CA -0.660 44.463 45.100 0.039 0.000 0.946 319 G HN 0.024 nan 8.290 nan 0.000 0.522 320 P HA 0.193 nan 4.420 nan 0.000 0.269 320 P C 0.813 178.130 177.300 0.029 0.000 1.478 320 P CA -0.177 62.942 63.100 0.033 0.000 1.045 320 P CB 0.446 32.165 31.700 0.031 0.000 1.512 321 G N 1.424 110.246 108.800 0.036 0.000 2.321 321 G HA2 0.054 4.011 3.960 -0.004 0.000 0.237 321 G HA3 0.054 4.011 3.960 -0.004 0.000 0.237 321 G C 0.095 175.010 174.900 0.025 0.000 1.282 321 G CA -0.398 44.724 45.100 0.037 0.000 0.886 321 G HN 0.346 nan 8.290 nan 0.000 0.528 322 I N 1.556 122.134 120.570 0.014 0.000 2.880 322 I HA 0.217 4.385 4.170 -0.004 0.000 0.296 322 I C 1.351 177.455 176.117 -0.022 0.000 1.220 322 I CA 1.305 62.600 61.300 -0.008 0.000 1.435 322 I CB 0.326 38.318 38.000 -0.015 0.000 1.339 322 I HN 1.058 nan 8.210 nan 0.000 0.583 323 G N 4.763 113.530 108.800 -0.054 0.000 2.366 323 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.299 323 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.299 323 G C 0.580 175.442 174.900 -0.063 0.000 1.020 323 G CA 0.674 45.713 45.100 -0.101 0.000 1.026 323 G HN 1.081 nan 8.290 nan 0.000 0.512 324 S N -1.776 113.918 115.700 -0.011 0.000 2.539 324 S HA 0.474 4.941 4.470 -0.004 0.000 0.221 324 S C 1.021 175.648 174.600 0.045 0.000 0.987 324 S CA 0.438 58.664 58.200 0.043 0.000 0.929 324 S CB 0.221 63.454 63.200 0.056 0.000 0.832 324 S HN 1.438 nan 8.310 nan 0.000 0.492 325 L N 1.714 122.945 121.223 0.013 0.000 2.475 325 L HA 0.588 4.925 4.340 -0.004 0.000 0.253 325 L C -0.094 176.825 176.870 0.082 0.000 1.198 325 L CA -0.696 54.161 54.840 0.028 0.000 0.814 325 L CB -0.226 41.834 42.059 0.001 0.000 1.134 325 L HN 0.417 nan 8.230 nan 0.000 0.478 326 N N -1.400 117.351 118.700 0.084 0.000 2.761 326 N HA 0.391 5.129 4.740 -0.004 0.000 0.283 326 N C -0.731 174.832 175.510 0.088 0.000 1.377 326 N CA -0.676 52.456 53.050 0.137 0.000 0.791 326 N CB 1.091 39.640 38.487 0.103 0.000 1.540 326 N HN 0.653 nan 8.380 nan 0.000 0.539 327 N N -1.545 117.217 118.700 0.104 0.000 2.708 327 N HA -0.134 4.604 4.740 -0.004 0.000 0.251 327 N C 0.098 175.607 175.510 -0.002 0.000 1.123 327 N CA 1.099 54.185 53.050 0.061 0.000 0.739 327 N CB -1.492 37.036 38.487 0.069 0.000 1.113 327 N HN 0.822 nan 8.380 nan 0.000 0.561 328 G N -0.244 108.550 108.800 -0.009 0.000 3.284 328 G HA2 0.312 4.270 3.960 -0.004 0.000 0.251 328 G HA3 0.312 4.270 3.960 -0.004 0.000 0.251 328 G C -0.001 174.810 174.900 -0.148 0.000 0.913 328 G CA 0.043 45.102 45.100 -0.068 0.000 1.947 328 G HN 0.174 nan 8.290 nan 0.000 0.635 329 S N 0.656 116.201 115.700 -0.258 0.000 2.509 329 S HA 0.411 4.879 4.470 -0.004 0.000 0.297 329 S C -1.495 172.724 174.600 -0.634 0.000 1.118 329 S CA -1.037 56.805 58.200 -0.598 0.000 1.074 329 S CB 2.521 65.191 63.200 -0.883 0.000 1.038 329 S HN 0.058 nan 8.310 nan 0.000 0.498 330 P HA -0.074 nan 4.420 nan 0.000 0.217 330 P C 0.421 177.722 177.300 0.001 0.000 1.148 330 P CA 1.041 63.940 63.100 -0.335 0.000 0.828 330 P CB 0.001 31.552 31.700 -0.249 0.000 0.783 331 W N -1.748 119.575 121.300 0.039 0.000 3.325 331 W HA 0.488 5.146 4.660 -0.003 0.000 0.370 331 W C -0.187 176.279 176.519 -0.088 0.000 1.169 331 W CA -0.484 56.757 57.345 -0.173 0.000 1.874 331 W CB -0.878 28.323 29.460 -0.433 0.000 1.076 331 W HN -0.228 nan 8.180 nan 0.000 0.684 332 I N 1.907 122.446 120.570 -0.051 0.000 2.608 332 I HA 0.216 4.384 4.170 -0.004 0.000 0.295 332 I C -0.836 175.308 176.117 0.044 0.000 1.049 332 I CA -1.517 59.789 61.300 0.010 0.000 1.063 332 I CB 2.345 40.328 38.000 -0.029 0.000 1.248 332 I HN -0.284 nan 8.210 nan 0.000 0.424 333 L N 6.623 127.884 121.223 0.063 0.000 2.385 333 L HA 0.264 4.602 4.340 -0.004 0.000 0.285 333 L C -0.212 176.694 176.870 0.061 0.000 1.125 333 L CA 0.103 54.986 54.840 0.070 0.000 0.890 333 L CB 0.223 42.322 42.059 0.067 0.000 1.251 333 L HN 0.665 nan 8.230 nan 0.000 0.445 334 C N 5.658 124.991 119.300 0.055 0.000 2.482 334 C HA 0.540 4.998 4.460 -0.004 0.000 0.378 334 C C 0.245 175.266 174.990 0.050 0.000 1.284 334 C CA -0.567 58.477 59.018 0.045 0.000 1.826 334 C CB -0.484 27.270 27.740 0.024 0.000 2.473 334 C HN 0.620 nan 8.230 nan 0.000 0.562 335 V N 6.575 126.523 119.914 0.056 0.000 2.513 335 V HA 0.746 4.864 4.120 -0.004 0.000 0.299 335 V C 0.584 176.711 176.094 0.056 0.000 1.035 335 V CA -0.322 62.013 62.300 0.058 0.000 0.889 335 V CB 1.433 33.299 31.823 0.072 0.000 0.988 335 V HN 1.080 nan 8.190 nan 0.000 0.440 336 A N 2.980 125.831 122.820 0.053 0.000 2.311 336 A HA 0.825 5.143 4.320 -0.004 0.000 0.334 336 A C -0.072 177.549 177.584 0.061 0.000 1.139 336 A CA -0.516 51.553 52.037 0.053 0.000 0.830 336 A CB 1.664 20.694 19.000 0.049 0.000 1.234 336 A HN 0.758 nan 8.150 nan 0.000 0.483 337 S N -0.234 115.499 115.700 0.054 0.000 2.442 337 S HA 0.655 5.123 4.470 -0.004 0.000 0.297 337 S C 0.129 174.755 174.600 0.043 0.000 1.131 337 S CA 0.107 58.334 58.200 0.046 0.000 1.092 337 S CB 0.612 63.825 63.200 0.021 0.000 0.998 337 S HN 1.419 nan 8.310 nan 0.000 0.478 338 G N 2.670 111.509 108.800 0.065 0.000 2.498 338 G HA2 0.483 4.441 3.960 -0.004 0.000 0.312 338 G HA3 0.483 4.441 3.960 -0.004 0.000 0.312 338 G C -0.960 173.950 174.900 0.017 0.000 1.230 338 G CA -0.630 44.526 45.100 0.092 0.000 0.968 338 G HN 0.816 nan 8.290 nan 0.000 0.481 339 H N -0.483 118.598 119.070 0.018 0.000 2.607 339 H HA 0.298 4.852 4.556 -0.003 0.000 0.367 339 H C 0.861 176.119 175.328 -0.116 0.000 1.181 339 H CA 0.669 56.694 56.048 -0.038 0.000 1.402 339 H CB 1.545 31.266 29.762 -0.068 0.000 1.474 339 H HN 0.640 nan 8.280 nan 0.000 0.596 340 T N -1.789 112.690 114.554 -0.124 0.000 2.892 340 T HA 0.029 4.376 4.350 -0.004 0.000 0.280 340 T C 0.828 175.297 174.700 -0.386 0.000 1.004 340 T CA -0.684 61.072 62.100 -0.572 0.000 0.950 340 T CB 0.656 69.132 68.868 -0.654 0.000 1.309 340 T HN 0.604 nan 8.240 nan 0.000 0.592 341 D N -1.617 118.486 120.400 -0.494 0.000 2.325 341 D HA 0.053 4.690 4.640 -0.004 0.000 0.225 341 D C 0.632 176.831 176.300 -0.168 0.000 1.096 341 D CA -0.321 53.576 54.000 -0.172 0.000 0.844 341 D CB -0.181 40.628 40.800 0.015 0.000 0.925 341 D HN 0.467 nan 8.370 nan 0.000 0.513 342 R N 0.043 120.408 120.500 -0.226 0.000 2.357 342 R HA 0.448 4.786 4.340 -0.004 0.000 0.296 342 R C -0.883 175.220 176.300 -0.327 0.000 1.052 342 R CA -0.125 55.799 56.100 -0.292 0.000 0.988 342 R CB 1.011 31.130 30.300 -0.301 0.000 1.025 342 R HN 0.027 nan 8.270 nan 0.000 0.469 343 T N 3.465 117.798 114.554 -0.369 0.000 2.903 343 T HA 0.558 4.905 4.350 -0.004 0.000 0.299 343 T C -1.477 172.928 174.700 -0.493 0.000 1.093 343 T CA -0.511 61.432 62.100 -0.262 0.000 1.002 343 T CB 0.654 69.576 68.868 0.090 0.000 1.127 343 T HN 0.401 nan 8.240 nan 0.000 0.488 344 F N 2.027 121.900 119.950 -0.128 0.000 2.458 344 F HA 0.734 5.259 4.527 -0.003 0.000 0.336 344 F C 0.559 176.208 175.800 -0.252 0.000 1.114 344 F CA -1.009 56.809 58.000 -0.304 0.000 0.987 344 F CB 1.762 40.344 39.000 -0.696 0.000 1.130 344 F HN 0.651 nan 8.300 nan 0.000 0.458 345 A N 1.756 124.688 122.820 0.188 0.000 2.317 345 A HA 0.746 5.064 4.320 -0.004 0.000 0.327 345 A C 0.085 177.723 177.584 0.090 0.000 1.178 345 A CA -0.616 51.547 52.037 0.210 0.000 0.817 345 A CB 0.838 20.187 19.000 0.582 0.000 1.189 345 A HN 0.961 nan 8.150 nan 0.000 0.489 346 G N 1.663 110.462 108.800 -0.001 0.000 3.678 346 G HA2 0.464 4.422 3.960 -0.004 0.000 0.344 346 G HA3 0.464 4.422 3.960 -0.004 0.000 0.344 346 G C -0.103 174.713 174.900 -0.139 0.000 1.450 346 G CA -0.201 44.791 45.100 -0.180 0.000 1.078 346 G HN 0.663 nan 8.290 nan 0.000 0.474 347 T N 2.115 116.602 114.554 -0.111 0.000 2.831 347 T HA 0.081 4.429 4.350 -0.004 0.000 0.291 347 T C 0.042 174.665 174.700 -0.128 0.000 0.981 347 T CA 0.485 62.538 62.100 -0.079 0.000 1.174 347 T CB 0.921 69.763 68.868 -0.043 0.000 0.929 347 T HN 0.346 nan 8.240 nan 0.000 0.532 348 L N 4.961 126.131 121.223 -0.089 0.000 2.287 348 L HA 0.525 4.862 4.340 -0.004 0.000 0.287 348 L C -0.199 176.610 176.870 -0.101 0.000 1.022 348 L CA 0.046 54.830 54.840 -0.094 0.000 0.814 348 L CB 1.470 43.496 42.059 -0.055 0.000 1.217 348 L HN 0.573 nan 8.230 nan 0.000 0.420 349 T N 5.878 120.361 114.554 -0.117 0.000 2.812 349 T HA 0.611 4.958 4.350 -0.004 0.000 0.282 349 T C -0.425 174.169 174.700 -0.176 0.000 0.990 349 T CA -0.428 61.594 62.100 -0.131 0.000 0.960 349 T CB 1.161 69.966 68.868 -0.104 0.000 0.948 349 T HN 0.277 nan 8.240 nan 0.000 0.438 350 L N 1.749 122.812 121.223 -0.267 0.000 2.416 350 L HA 0.546 4.884 4.340 -0.004 0.000 0.262 350 L C 1.945 178.590 176.870 -0.375 0.000 1.093 350 L CA -0.035 54.522 54.840 -0.471 0.000 0.801 350 L CB 0.128 41.641 42.059 -0.909 0.000 1.191 350 L HN 0.812 nan 8.230 nan 0.000 0.459 351 G N 0.081 108.680 108.800 -0.335 0.000 2.479 351 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.220 351 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.220 351 G C 0.852 175.764 174.900 0.020 0.000 1.115 351 G CA 0.918 46.012 45.100 -0.009 0.000 0.757 351 G HN 0.883 nan 8.290 nan 0.000 0.560 352 N N -0.683 117.974 118.700 -0.071 0.000 2.398 352 N HA 0.238 4.976 4.740 -0.004 0.000 0.188 352 N C 1.546 177.034 175.510 -0.038 0.000 1.122 352 N CA 0.728 53.805 53.050 0.045 0.000 0.866 352 N CB 0.148 38.737 38.487 0.170 0.000 0.970 352 N HN 0.319 nan 8.380 nan 0.000 0.462 353 G N 0.749 109.491 108.800 -0.096 0.000 2.213 353 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.226 353 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.226 353 G C -0.114 174.730 174.900 -0.094 0.000 0.992 353 G CA 0.016 45.071 45.100 -0.075 0.000 0.632 353 G HN 0.327 nan 8.290 nan 0.000 0.511 354 L N 1.777 122.922 121.223 -0.131 0.000 2.584 354 L HA 0.532 4.870 4.340 -0.004 0.000 0.272 354 L C 0.573 177.371 176.870 -0.121 0.000 1.195 354 L CA 0.571 55.340 54.840 -0.120 0.000 0.920 354 L CB 0.457 42.431 42.059 -0.141 0.000 1.173 354 L HN 0.289 nan 8.230 nan 0.000 0.489 355 K N 6.390 126.737 120.400 -0.088 0.000 2.323 355 K HA 0.595 4.912 4.320 -0.004 0.000 0.259 355 K C -1.411 175.146 176.600 -0.072 0.000 0.947 355 K CA -0.555 55.684 56.287 -0.081 0.000 0.819 355 K CB 0.830 33.289 32.500 -0.068 0.000 1.109 355 K HN 0.693 nan 8.250 nan 0.000 0.429 356 I N 3.884 124.413 120.570 -0.068 0.000 2.499 356 I HA 0.302 4.470 4.170 -0.004 0.000 0.288 356 I C -0.142 175.949 176.117 -0.044 0.000 1.048 356 I CA -0.900 60.370 61.300 -0.051 0.000 1.062 356 I CB 2.027 40.007 38.000 -0.033 0.000 1.238 356 I HN 0.534 nan 8.210 nan 0.000 0.426 357 R N 5.248 125.717 120.500 -0.052 0.000 2.608 357 R HA 0.367 4.705 4.340 -0.004 0.000 0.277 357 R C 0.152 176.471 176.300 0.032 0.000 1.341 357 R CA -0.129 55.943 56.100 -0.046 0.000 1.199 357 R CB 0.146 30.354 30.300 -0.153 0.000 1.156 357 R HN 0.894 nan 8.270 nan 0.000 0.558 358 G N 2.145 110.988 108.800 0.071 0.000 2.508 358 G HA2 -0.011 3.947 3.960 -0.004 0.000 0.278 358 G HA3 -0.011 3.947 3.960 -0.004 0.000 0.278 358 G C -1.154 173.903 174.900 0.262 0.000 1.389 358 G CA -0.678 44.522 45.100 0.167 0.000 1.050 358 G HN 0.614 nan 8.290 nan 0.000 0.522 359 W N 0.057 121.441 121.300 0.140 0.000 2.520 359 W HA 0.643 5.300 4.660 -0.004 0.000 0.323 359 W C -0.752 175.795 176.519 0.048 0.000 1.062 359 W CA -0.773 56.661 57.345 0.148 0.000 1.215 359 W CB 1.703 31.303 29.460 0.234 0.000 1.340 359 W HN 0.578 nan 8.180 nan 0.000 0.516 360 S N 5.188 120.439 115.700 -0.749 0.000 2.556 360 S HA 0.473 4.941 4.470 -0.004 0.000 0.280 360 S C -0.993 172.973 174.600 -1.057 0.000 1.141 360 S CA -0.581 57.071 58.200 -0.914 0.000 0.883 360 S CB 0.985 63.981 63.200 -0.339 0.000 1.103 360 S HN 0.570 nan 8.310 nan 0.000 0.453 361 L N 3.465 123.972 121.223 -1.192 0.000 3.366 361 L HA 0.450 4.788 4.340 -0.004 0.000 0.304 361 L C -0.348 176.271 176.870 -0.419 0.000 1.292 361 L CA -0.350 53.920 54.840 -0.950 0.000 1.012 361 L CB 0.341 41.985 42.059 -0.691 0.000 1.414 361 L HN 0.715 nan 8.230 nan 0.000 0.603 362 F N 4.688 124.421 119.950 -0.362 0.000 2.590 362 F HA 0.107 4.632 4.527 -0.004 0.000 0.389 362 F C -1.368 174.448 175.800 0.028 0.000 1.049 362 F CA -1.573 56.370 58.000 -0.094 0.000 1.199 362 F CB 0.646 39.467 39.000 -0.298 0.000 1.058 362 F HN 0.001 nan 8.300 nan 0.000 0.556 363 P HA 0.254 nan 4.420 nan 0.000 0.235 363 P C -1.058 175.890 177.300 -0.586 0.000 1.725 363 P CA 0.392 63.137 63.100 -0.592 0.000 0.894 363 P CB -0.228 30.805 31.700 -1.111 0.000 1.704 364 A N -0.040 122.470 122.820 -0.517 0.000 2.583 364 A HA 0.437 4.755 4.320 -0.004 0.000 0.292 364 A C -0.681 176.977 177.584 0.122 0.000 1.045 364 A CA -0.928 50.991 52.037 -0.197 0.000 0.672 364 A CB 0.803 19.648 19.000 -0.258 0.000 1.283 364 A HN 0.037 nan 8.150 nan 0.000 0.419 365 R N 1.281 121.860 120.500 0.133 0.000 3.688 365 R HA 0.450 4.788 4.340 -0.004 0.000 0.194 365 R C 0.433 176.893 176.300 0.268 0.000 1.677 365 R CA 0.554 56.774 56.100 0.200 0.000 1.351 365 R CB -0.660 29.713 30.300 0.122 0.000 1.338 365 R HN 1.063 nan 8.270 nan 0.000 0.731 366 A N 2.660 125.647 122.820 0.277 0.000 2.425 366 A HA 0.085 4.402 4.320 -0.004 0.000 0.242 366 A C -0.636 177.158 177.584 0.350 0.000 1.077 366 A CA -0.125 52.002 52.037 0.150 0.000 0.781 366 A CB 0.143 18.831 19.000 -0.520 0.000 1.020 366 A HN 0.693 nan 8.150 nan 0.000 0.494 367 F N 3.341 123.363 119.950 0.119 0.000 2.359 367 F HA 0.475 5.000 4.527 -0.004 0.000 0.370 367 F C -0.276 175.585 175.800 0.101 0.000 1.077 367 F CA -0.884 57.186 58.000 0.118 0.000 1.136 367 F CB 1.367 40.413 39.000 0.076 0.000 1.387 367 F HN 0.373 nan 8.300 nan 0.000 0.468 368 V N 7.974 127.741 119.914 -0.245 0.000 2.305 368 V HA 0.582 4.699 4.120 -0.004 0.000 0.275 368 V C -1.224 174.635 176.094 -0.391 0.000 1.020 368 V CA -0.370 61.757 62.300 -0.288 0.000 0.811 368 V CB 0.882 32.686 31.823 -0.031 0.000 1.031 368 V HN 0.804 nan 8.190 nan 0.000 0.439 369 R N 4.473 124.622 120.500 -0.585 0.000 2.561 369 R HA 0.424 4.762 4.340 -0.004 0.000 0.297 369 R C -0.561 175.609 176.300 -0.217 0.000 0.969 369 R CA -0.263 55.599 56.100 -0.396 0.000 0.879 369 R CB 1.290 31.298 30.300 -0.487 0.000 1.178 369 R HN 0.773 nan 8.270 nan 0.000 0.445 370 D N 1.630 121.958 120.400 -0.120 0.000 2.686 370 D HA -0.151 4.487 4.640 -0.004 0.000 0.235 370 D C -1.038 175.235 176.300 -0.045 0.000 1.160 370 D CA 1.240 55.206 54.000 -0.057 0.000 0.645 370 D CB -0.742 40.041 40.800 -0.028 0.000 1.039 370 D HN 0.406 nan 8.370 nan 0.000 0.423 371 S N 0.262 115.929 115.700 -0.055 0.000 2.578 371 S HA 0.487 4.955 4.470 -0.004 0.000 0.283 371 S C -2.226 172.375 174.600 0.002 0.000 1.195 371 S CA -1.158 57.023 58.200 -0.031 0.000 1.050 371 S CB 1.869 65.041 63.200 -0.047 0.000 1.012 371 S HN -0.035 nan 8.310 nan 0.000 0.511 372 P HA 0.202 nan 4.420 nan 0.000 0.271 372 P C -1.126 176.194 177.300 0.033 0.000 1.226 372 P CA -0.212 62.905 63.100 0.028 0.000 0.765 372 P CB 0.369 32.080 31.700 0.018 0.000 0.835 373 V N 5.330 125.281 119.914 0.061 0.000 2.532 373 V HA 0.507 4.625 4.120 -0.004 0.000 0.295 373 V C 0.568 176.703 176.094 0.067 0.000 1.041 373 V CA -0.582 61.759 62.300 0.068 0.000 0.926 373 V CB 1.269 33.157 31.823 0.109 0.000 0.992 373 V HN 0.431 nan 8.190 nan 0.000 0.457 374 I N 1.760 122.366 120.570 0.061 0.000 2.608 374 I HA 0.678 4.846 4.170 -0.004 0.000 0.295 374 I C -1.614 174.574 176.117 0.118 0.000 1.049 374 I CA -0.938 60.402 61.300 0.065 0.000 1.063 374 I CB 2.212 40.225 38.000 0.021 0.000 1.248 374 I HN 0.623 nan 8.210 nan 0.000 0.424 375 Y N 5.624 125.918 120.300 -0.010 0.000 2.349 375 Y HA 0.493 5.041 4.550 -0.003 0.000 0.324 375 Y C -1.203 174.691 175.900 -0.011 0.000 1.005 375 Y CA -0.599 57.495 58.100 -0.009 0.000 1.240 375 Y CB 1.011 39.471 38.460 0.000 0.000 1.117 375 Y HN 0.748 nan 8.280 nan 0.000 0.463 376 N N 5.906 124.359 118.700 -0.412 0.000 2.623 376 N HA 0.187 4.925 4.740 -0.004 0.000 0.256 376 N C 0.559 175.827 175.510 -0.404 0.000 1.045 376 N CA -0.298 52.568 53.050 -0.307 0.000 0.863 376 N CB 1.008 39.406 38.487 -0.148 0.000 1.182 376 N HN 0.631 nan 8.380 nan 0.000 0.523 377 K N 1.074 121.217 120.400 -0.429 0.000 2.189 377 K HA -0.120 4.197 4.320 -0.004 0.000 0.207 377 K C 0.782 177.278 176.600 -0.173 0.000 1.046 377 K CA 1.541 57.647 56.287 -0.301 0.000 0.928 377 K CB -0.348 32.076 32.500 -0.127 0.000 0.720 377 K HN 0.560 nan 8.250 nan 0.000 0.458 378 T N 1.142 115.616 114.554 -0.133 0.000 2.977 378 T HA -0.126 4.222 4.350 -0.004 0.000 0.271 378 T C 1.396 176.045 174.700 -0.086 0.000 1.105 378 T CA 1.373 63.422 62.100 -0.085 0.000 1.116 378 T CB -0.027 68.802 68.868 -0.065 0.000 0.878 378 T HN 0.259 nan 8.240 nan 0.000 0.509 379 L N -2.259 118.891 121.223 -0.120 0.000 3.327 379 L HA 0.598 4.936 4.340 -0.004 0.000 0.299 379 L C 1.711 178.509 176.870 -0.119 0.000 1.201 379 L CA 0.058 54.839 54.840 -0.099 0.000 1.059 379 L CB -0.602 41.406 42.059 -0.085 0.000 1.488 379 L HN -0.112 nan 8.230 nan 0.000 0.609 380 S N 0.657 116.239 115.700 -0.197 0.000 2.484 380 S HA -0.257 4.211 4.470 -0.004 0.000 0.250 380 S C 1.600 176.158 174.600 -0.070 0.000 0.995 380 S CA 1.865 59.940 58.200 -0.208 0.000 0.967 380 S CB -0.500 62.452 63.200 -0.413 0.000 0.752 380 S HN 0.695 nan 8.310 nan 0.000 0.517 381 D N 0.196 120.566 120.400 -0.051 0.000 2.183 381 D HA -0.007 4.631 4.640 -0.004 0.000 0.203 381 D C 0.690 176.997 176.300 0.012 0.000 0.969 381 D CA 0.917 54.914 54.000 -0.005 0.000 0.842 381 D CB -0.320 40.474 40.800 -0.009 0.000 0.957 381 D HN 0.460 nan 8.370 nan 0.000 0.484 382 c N 0.419 119.014 118.600 -0.009 0.000 4.300 382 c HA -0.120 4.447 4.570 -0.004 0.000 0.304 382 c C 1.474 175.570 174.090 0.010 0.000 1.367 382 c CA 0.676 57.007 56.329 0.004 0.000 2.032 382 c CB -2.934 39.597 42.510 0.034 0.000 1.285 382 c HN 0.516 nan 8.230 nan 0.000 0.737 383 S N -2.680 113.019 115.700 -0.003 0.000 2.687 383 S HA 0.357 4.824 4.470 -0.004 0.000 0.247 383 S C 0.080 174.673 174.600 -0.012 0.000 1.050 383 S CA 0.566 58.763 58.200 -0.005 0.000 1.063 383 S CB 0.516 63.715 63.200 -0.001 0.000 1.039 383 S HN 0.867 nan 8.310 nan 0.000 0.580 384 S N 1.121 116.811 115.700 -0.015 0.000 2.456 384 S HA 0.399 4.867 4.470 -0.004 0.000 0.316 384 S C 0.565 175.153 174.600 -0.018 0.000 1.089 384 S CA -0.537 57.653 58.200 -0.017 0.000 1.101 384 S CB 1.296 64.485 63.200 -0.019 0.000 0.995 384 S HN 0.393 nan 8.310 nan 0.000 0.468 385 E N 3.011 123.201 120.200 -0.017 0.000 2.106 385 E HA -0.164 4.184 4.350 -0.004 0.000 0.192 385 E C 1.641 178.231 176.600 -0.016 0.000 0.984 385 E CA 1.039 57.429 56.400 -0.017 0.000 0.806 385 E CB 0.009 29.699 29.700 -0.016 0.000 0.750 385 E HN 0.893 nan 8.360 nan 0.000 0.458 386 E N 1.412 121.602 120.200 -0.016 0.000 2.051 386 E HA -0.212 4.136 4.350 -0.004 0.000 0.192 386 E C 2.101 178.690 176.600 -0.018 0.000 0.991 386 E CA 0.946 57.337 56.400 -0.015 0.000 0.799 386 E CB -0.043 29.649 29.700 -0.014 0.000 0.748 386 E HN 0.200 nan 8.360 nan 0.000 0.449 387 L N 0.494 121.705 121.223 -0.021 0.000 1.976 387 L HA -0.192 4.145 4.340 -0.004 0.000 0.209 387 L C 2.633 179.486 176.870 -0.027 0.000 1.071 387 L CA 0.686 55.511 54.840 -0.026 0.000 0.746 387 L CB -0.534 41.507 42.059 -0.031 0.000 0.890 387 L HN 0.316 nan 8.230 nan 0.000 0.432 388 L N 0.238 121.445 121.223 -0.027 0.000 2.187 388 L HA -0.167 4.171 4.340 -0.004 0.000 0.213 388 L C 2.743 179.600 176.870 -0.021 0.000 1.100 388 L CA 2.039 56.863 54.840 -0.027 0.000 0.765 388 L CB -1.331 40.714 42.059 -0.025 0.000 0.904 388 L HN 0.464 nan 8.230 nan 0.000 0.437 389 S N -1.608 114.082 115.700 -0.018 0.000 2.561 389 S HA -0.115 4.353 4.470 -0.004 0.000 0.225 389 S C 1.501 176.092 174.600 -0.014 0.000 0.977 389 S CA 0.230 58.421 58.200 -0.014 0.000 0.926 389 S CB -0.096 63.096 63.200 -0.012 0.000 0.769 389 S HN 0.545 nan 8.310 nan 0.000 0.533 390 Q N 0.451 120.241 119.800 -0.017 0.000 2.319 390 Q HA 0.312 4.650 4.340 -0.004 0.000 0.202 390 Q C 0.125 176.115 176.000 -0.017 0.000 0.896 390 Q CA -0.052 55.741 55.803 -0.017 0.000 0.942 390 Q CB 0.628 29.355 28.738 -0.019 0.000 1.083 390 Q HN 0.469 nan 8.270 nan 0.000 0.510 391 V N 2.538 122.441 119.914 -0.019 0.000 2.387 391 V HA 0.047 4.165 4.120 -0.004 0.000 0.260 391 V C -0.212 175.875 176.094 -0.012 0.000 1.054 391 V CA -0.194 62.095 62.300 -0.018 0.000 0.967 391 V CB 0.335 32.145 31.823 -0.023 0.000 1.036 391 V HN 0.198 nan 8.190 nan 0.000 0.481 392 E N 5.717 125.911 120.200 -0.010 0.000 2.436 392 E HA 0.045 4.392 4.350 -0.004 0.000 0.262 392 E C 0.534 177.132 176.600 -0.004 0.000 1.063 392 E CA 0.268 56.665 56.400 -0.006 0.000 0.944 392 E CB 0.060 29.758 29.700 -0.005 0.000 0.950 392 E HN 0.810 nan 8.360 nan 0.000 0.444 393 N N 1.615 120.314 118.700 -0.001 0.000 2.686 393 N HA -0.146 4.592 4.740 -0.004 0.000 0.261 393 N C -2.012 173.498 175.510 0.000 0.000 1.001 393 N CA 0.465 53.516 53.050 0.002 0.000 0.764 393 N CB -0.729 37.760 38.487 0.004 0.000 0.898 393 N HN 0.432 nan 8.380 nan 0.000 0.544 394 P HA -0.111 nan 4.420 nan 0.000 0.230 394 P C 0.666 177.966 177.300 -0.001 0.000 1.158 394 P CA 1.090 64.188 63.100 -0.004 0.000 0.769 394 P CB 0.306 32.003 31.700 -0.005 0.000 0.807 395 E N -0.711 119.491 120.200 0.004 0.000 2.474 395 E HA 0.030 4.378 4.350 -0.004 0.000 0.194 395 E C 1.411 178.017 176.600 0.010 0.000 1.041 395 E CA 0.122 56.526 56.400 0.008 0.000 0.874 395 E CB -0.219 29.489 29.700 0.014 0.000 0.914 395 E HN 0.378 nan 8.360 nan 0.000 0.498 396 N N 0.848 119.552 118.700 0.007 0.000 2.143 396 N HA -0.016 4.722 4.740 -0.004 0.000 0.222 396 N C -0.452 175.058 175.510 -0.000 0.000 1.264 396 N CA 0.097 53.151 53.050 0.006 0.000 0.897 396 N CB 1.112 39.606 38.487 0.012 0.000 1.092 396 N HN -0.049 nan 8.380 nan 0.000 0.516 397 T N 0.304 114.857 114.554 -0.002 0.000 2.888 397 T HA 0.552 4.899 4.350 -0.004 0.000 0.284 397 T C -0.581 174.115 174.700 -0.007 0.000 1.017 397 T CA -0.529 61.569 62.100 -0.003 0.000 1.022 397 T CB 1.231 70.097 68.868 -0.003 0.000 1.013 397 T HN 0.025 nan 8.240 nan 0.000 0.465 398 I N 4.166 124.734 120.570 -0.004 0.000 2.355 398 I HA 0.465 4.633 4.170 -0.004 0.000 0.288 398 I C -0.079 176.029 176.117 -0.014 0.000 0.999 398 I CA -1.141 60.153 61.300 -0.010 0.000 1.163 398 I CB 1.719 39.718 38.000 -0.001 0.000 1.316 398 I HN 0.352 nan 8.210 nan 0.000 0.454 399 V N 8.061 127.948 119.914 -0.046 0.000 2.539 399 V HA 0.500 4.618 4.120 -0.004 0.000 0.292 399 V C -0.044 175.999 176.094 -0.084 0.000 1.045 399 V CA -0.437 61.831 62.300 -0.054 0.000 0.945 399 V CB 1.803 33.583 31.823 -0.073 0.000 0.993 399 V HN 0.515 nan 8.190 nan 0.000 0.464 400 I N 6.002 126.565 120.570 -0.012 0.000 2.353 400 I HA 0.367 4.534 4.170 -0.004 0.000 0.293 400 I C -0.340 175.777 176.117 0.001 0.000 0.992 400 I CA -0.264 61.051 61.300 0.025 0.000 1.268 400 I CB 1.201 39.335 38.000 0.223 0.000 1.387 400 I HN 0.536 nan 8.210 nan 0.000 0.478 401 c N 4.940 123.505 118.600 -0.058 0.000 2.329 401 c HA 0.350 4.917 4.570 -0.004 0.000 0.329 401 c C 0.223 174.389 174.090 0.127 0.000 1.275 401 c CA -0.827 55.506 56.329 0.007 0.000 1.726 401 c CB 0.617 43.117 42.510 -0.017 0.000 2.291 401 c HN 0.625 nan 8.230 nan 0.000 0.514 402 D N 1.251 121.731 120.400 0.135 0.000 2.358 402 D HA 0.093 4.731 4.640 -0.004 0.000 0.244 402 D C -0.118 176.274 176.300 0.152 0.000 1.163 402 D CA 0.213 54.309 54.000 0.159 0.000 0.945 402 D CB 0.613 41.497 40.800 0.140 0.000 1.152 402 D HN 0.566 nan 8.370 nan 0.000 0.451 403 D N 0.488 120.971 120.400 0.138 0.000 2.339 403 D HA -0.011 4.627 4.640 -0.004 0.000 0.256 403 D C 0.326 176.687 176.300 0.103 0.000 1.214 403 D CA -0.179 53.899 54.000 0.129 0.000 0.877 403 D CB 0.143 41.007 40.800 0.105 0.000 1.111 403 D HN 0.294 nan 8.370 nan 0.000 0.478 404 N N 2.750 121.513 118.700 0.105 0.000 2.194 404 N HA 0.147 4.884 4.740 -0.004 0.000 0.231 404 N C 1.214 176.765 175.510 0.068 0.000 1.247 404 N CA 0.199 53.295 53.050 0.076 0.000 0.884 404 N CB 0.502 39.030 38.487 0.067 0.000 1.146 404 N HN 0.494 nan 8.380 nan 0.000 0.516 405 G N 0.269 109.116 108.800 0.079 0.000 2.205 405 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.261 405 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.261 405 G C -0.338 174.603 174.900 0.068 0.000 0.980 405 G CA 0.467 45.607 45.100 0.066 0.000 0.632 405 G HN 0.552 nan 8.290 nan 0.000 0.533 406 D N -0.736 119.709 120.400 0.075 0.000 2.607 406 D HA 0.450 5.088 4.640 -0.004 0.000 0.318 406 D C 1.010 177.344 176.300 0.057 0.000 1.212 406 D CA -0.740 53.294 54.000 0.055 0.000 0.861 406 D CB -0.441 40.371 40.800 0.020 0.000 1.064 406 D HN 0.090 nan 8.370 nan 0.000 0.500 407 F N 2.100 122.016 119.950 -0.057 0.000 2.095 407 F HA -0.234 4.291 4.527 -0.003 0.000 0.298 407 F C 2.210 177.888 175.800 -0.203 0.000 1.104 407 F CA 2.213 60.138 58.000 -0.125 0.000 1.232 407 F CB -0.296 38.592 39.000 -0.186 0.000 0.987 407 F HN 0.233 nan 8.300 nan 0.000 0.475 408 S N -0.782 114.717 115.700 -0.335 0.000 2.400 408 S HA -0.283 4.185 4.470 -0.004 0.000 0.232 408 S C 1.804 176.174 174.600 -0.384 0.000 1.025 408 S CA 1.606 59.533 58.200 -0.455 0.000 0.993 408 S CB -0.984 62.135 63.200 -0.136 0.000 0.808 408 S HN 0.655 nan 8.310 nan 0.000 0.478 409 D N 1.000 121.258 120.400 -0.236 0.000 2.123 409 D HA -0.078 4.560 4.640 -0.004 0.000 0.200 409 D C 2.314 178.511 176.300 -0.172 0.000 0.976 409 D CA 1.232 55.137 54.000 -0.158 0.000 0.831 409 D CB -0.262 40.491 40.800 -0.079 0.000 0.974 409 D HN 0.568 nan 8.370 nan 0.000 0.469 410 Q N -0.541 119.152 119.800 -0.179 0.000 2.045 410 Q HA -0.240 4.097 4.340 -0.004 0.000 0.206 410 Q C 2.178 178.113 176.000 -0.108 0.000 0.991 410 Q CA 1.666 57.437 55.803 -0.053 0.000 0.851 410 Q CB -0.306 28.513 28.738 0.134 0.000 0.911 410 Q HN 0.339 nan 8.270 nan 0.000 0.418 411 M N 0.913 120.180 119.600 -0.555 0.000 2.108 411 M HA -0.249 4.229 4.480 -0.004 0.000 0.257 411 M C 1.993 178.135 176.300 -0.262 0.000 1.071 411 M CA 1.774 56.721 55.300 -0.589 0.000 1.093 411 M CB -0.228 31.719 32.600 -1.088 0.000 1.345 411 M HN 0.023 nan 8.290 nan 0.000 0.403 412 R N -0.216 120.139 120.500 -0.242 0.000 2.070 412 R HA -0.128 4.210 4.340 -0.004 0.000 0.233 412 R C 1.966 178.220 176.300 -0.077 0.000 1.137 412 R CA 1.840 57.857 56.100 -0.138 0.000 0.945 412 R CB -0.333 29.892 30.300 -0.124 0.000 0.845 412 R HN 0.408 nan 8.270 nan 0.000 0.430 413 I N 1.100 121.633 120.570 -0.062 0.000 2.286 413 I HA -0.247 3.920 4.170 -0.004 0.000 0.248 413 I C 2.279 178.389 176.117 -0.011 0.000 1.115 413 I CA 1.094 62.376 61.300 -0.030 0.000 1.392 413 I CB -0.897 37.091 38.000 -0.020 0.000 1.065 413 I HN 0.210 nan 8.210 nan 0.000 0.418 414 I N 0.800 121.377 120.570 0.012 0.000 2.202 414 I HA -0.225 3.943 4.170 -0.004 0.000 0.242 414 I C 2.544 178.672 176.117 0.018 0.000 1.091 414 I CA 1.577 62.898 61.300 0.034 0.000 1.368 414 I CB -0.895 37.181 38.000 0.126 0.000 1.058 414 I HN 0.141 nan 8.210 nan 0.000 0.410 415 T N 0.019 114.575 114.554 0.003 0.000 2.788 415 T HA -0.205 4.143 4.350 -0.004 0.000 0.268 415 T C 2.106 176.805 174.700 -0.001 0.000 1.044 415 T CA 1.226 63.327 62.100 0.002 0.000 1.139 415 T CB -0.217 68.641 68.868 -0.017 0.000 0.867 415 T HN 0.277 nan 8.240 nan 0.000 0.454 416 R N 0.753 121.246 120.500 -0.011 0.000 2.092 416 R HA 0.052 4.390 4.340 -0.004 0.000 0.231 416 R C 2.433 178.729 176.300 -0.006 0.000 1.119 416 R CA 1.230 57.323 56.100 -0.011 0.000 0.970 416 R CB -0.287 30.002 30.300 -0.018 0.000 0.864 416 R HN 0.368 nan 8.270 nan 0.000 0.440 417 A N 0.410 123.227 122.820 -0.005 0.000 2.119 417 A HA 0.020 4.338 4.320 -0.004 0.000 0.216 417 A C 0.714 178.298 177.584 -0.001 0.000 1.152 417 A CA 0.697 52.731 52.037 -0.005 0.000 0.708 417 A CB -0.008 18.987 19.000 -0.009 0.000 0.805 417 A HN 0.489 nan 8.150 nan 0.000 0.460 418 R N -2.001 118.502 120.500 0.004 0.000 3.527 418 R HA -0.116 4.221 4.340 -0.004 0.000 0.288 418 R C -0.867 175.436 176.300 0.005 0.000 1.146 418 R CA 0.372 56.477 56.100 0.008 0.000 0.778 418 R CB -2.448 27.858 30.300 0.009 0.000 1.289 418 R HN 0.517 nan 8.270 nan 0.000 0.454 419 L N 0.578 121.801 121.223 0.001 0.000 2.483 419 L HA 0.005 4.343 4.340 -0.004 0.000 0.275 419 L C 2.003 178.869 176.870 -0.005 0.000 1.220 419 L CA 0.348 55.185 54.840 -0.005 0.000 0.833 419 L CB 0.318 42.369 42.059 -0.014 0.000 1.102 419 L HN 0.165 nan 8.230 nan 0.000 0.490 420 K N 1.313 121.708 120.400 -0.008 0.000 2.209 420 K HA 0.036 4.353 4.320 -0.004 0.000 0.204 420 K C 0.273 176.862 176.600 -0.018 0.000 1.048 420 K CA 1.159 57.438 56.287 -0.014 0.000 0.940 420 K CB 0.218 32.711 32.500 -0.011 0.000 0.729 420 K HN 0.757 nan 8.250 nan 0.000 0.451 421 A N -1.295 121.525 122.820 -0.000 0.000 2.441 421 A HA 0.611 4.929 4.320 -0.004 0.000 0.295 421 A C -1.856 175.728 177.584 -0.000 0.000 0.992 421 A CA -0.507 51.552 52.037 0.036 0.000 0.603 421 A CB 0.322 19.369 19.000 0.079 0.000 1.385 421 A HN 0.170 nan 8.150 nan 0.000 0.470 422 A N -0.015 122.803 122.820 -0.003 0.000 2.486 422 A HA 0.749 5.066 4.320 -0.004 0.000 0.300 422 A C -1.098 176.324 177.584 -0.270 0.000 1.048 422 A CA -0.342 51.532 52.037 -0.271 0.000 0.696 422 A CB 0.874 19.486 19.000 -0.648 0.000 1.278 422 A HN 1.082 nan 8.150 nan 0.000 0.405 423 I N 2.372 122.788 120.570 -0.257 0.000 2.306 423 I HA 0.280 4.448 4.170 -0.004 0.000 0.288 423 I C -1.163 174.879 176.117 -0.124 0.000 1.036 423 I CA -0.071 61.188 61.300 -0.067 0.000 1.221 423 I CB 0.343 38.351 38.000 0.014 0.000 1.385 423 I HN 0.500 nan 8.210 nan 0.000 0.472 424 F N 6.626 126.712 119.950 0.226 0.000 2.411 424 F HA 0.419 4.944 4.527 -0.004 0.000 0.350 424 F C 0.529 176.431 175.800 0.171 0.000 1.114 424 F CA -0.525 57.617 58.000 0.237 0.000 1.135 424 F CB 0.755 39.996 39.000 0.403 0.000 1.120 424 F HN 0.245 nan 8.300 nan 0.000 0.495 425 I N 3.285 124.030 120.570 0.292 0.000 2.291 425 I HA 0.314 4.482 4.170 -0.004 0.000 0.292 425 I C 0.039 176.263 176.117 0.180 0.000 1.064 425 I CA 0.051 61.468 61.300 0.196 0.000 1.269 425 I CB 0.671 38.760 38.000 0.148 0.000 1.418 425 I HN 0.554 nan 8.210 nan 0.000 0.485 426 S N 4.636 120.413 115.700 0.128 0.000 2.542 426 S HA 0.345 4.813 4.470 -0.004 0.000 0.276 426 S C -0.342 174.295 174.600 0.062 0.000 1.148 426 S CA -0.576 57.665 58.200 0.068 0.000 0.886 426 S CB 1.535 64.737 63.200 0.003 0.000 1.109 426 S HN 0.695 nan 8.310 nan 0.000 0.458 427 E N 1.046 121.292 120.200 0.076 0.000 2.676 427 E HA 0.107 4.455 4.350 -0.004 0.000 0.222 427 E C -0.959 175.732 176.600 0.152 0.000 0.968 427 E CA -0.328 56.157 56.400 0.142 0.000 1.090 427 E CB 0.481 30.225 29.700 0.074 0.000 1.066 427 E HN 0.655 nan 8.360 nan 0.000 0.496 428 D N 2.631 123.067 120.400 0.061 0.000 2.520 428 D HA -0.057 4.581 4.640 -0.004 0.000 0.243 428 D C -1.209 175.139 176.300 0.081 0.000 1.160 428 D CA -1.406 52.617 54.000 0.037 0.000 0.877 428 D CB 1.158 41.952 40.800 -0.010 0.000 1.150 428 D HN -0.027 nan 8.370 nan 0.000 0.494 429 P HA -0.094 nan 4.420 nan 0.000 0.218 429 P C 1.404 178.787 177.300 0.139 0.000 1.149 429 P CA 1.130 64.349 63.100 0.198 0.000 0.817 429 P CB -0.036 31.720 31.700 0.092 0.000 0.785 430 G N 0.396 109.217 108.800 0.035 0.000 2.462 430 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.220 430 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.220 430 G C 1.656 176.498 174.900 -0.097 0.000 1.121 430 G CA 0.598 45.698 45.100 0.000 0.000 0.758 430 G HN 0.201 nan 8.290 nan 0.000 0.559 431 V N 0.141 119.866 119.914 -0.314 0.000 2.515 431 V HA -0.052 4.066 4.120 -0.004 0.000 0.250 431 V C 1.916 177.546 176.094 -0.772 0.000 1.058 431 V CA 1.107 63.013 62.300 -0.656 0.000 1.064 431 V CB -0.547 30.535 31.823 -1.235 0.000 0.675 431 V HN 0.379 nan 8.190 nan 0.000 0.461 432 F N -0.424 119.246 119.950 -0.467 0.000 2.664 432 F HA 0.274 4.799 4.527 -0.003 0.000 0.301 432 F C 1.959 177.652 175.800 -0.178 0.000 1.126 432 F CA 0.196 57.777 58.000 -0.698 0.000 1.373 432 F CB -0.258 38.277 39.000 -0.775 0.000 1.042 432 F HN -0.059 nan 8.300 nan 0.000 0.535 433 R N -1.333 119.199 120.500 0.054 0.000 2.487 433 R HA 0.185 4.523 4.340 -0.004 0.000 0.272 433 R C 0.479 176.839 176.300 0.100 0.000 0.928 433 R CA 0.057 56.213 56.100 0.094 0.000 1.077 433 R CB 0.763 31.097 30.300 0.056 0.000 1.265 433 R HN 0.052 nan 8.270 nan 0.000 0.537 434 S N -0.360 115.410 115.700 0.116 0.000 2.475 434 S HA 0.503 4.971 4.470 -0.004 0.000 0.298 434 S C 0.295 175.004 174.600 0.182 0.000 1.119 434 S CA -0.494 57.781 58.200 0.125 0.000 1.085 434 S CB 1.775 65.045 63.200 0.116 0.000 1.028 434 S HN 0.281 nan 8.310 nan 0.000 0.489 435 A N 3.610 126.484 122.820 0.090 0.000 2.379 435 A HA 0.307 4.625 4.320 -0.004 0.000 0.236 435 A C 0.641 178.280 177.584 0.091 0.000 1.272 435 A CA -0.193 51.858 52.037 0.024 0.000 0.886 435 A CB -0.272 18.650 19.000 -0.130 0.000 0.962 435 A HN 0.683 nan 8.150 nan 0.000 0.504 436 T N 0.601 115.239 114.554 0.139 0.000 2.776 436 T HA 0.371 4.719 4.350 -0.004 0.000 0.292 436 T C -0.962 173.843 174.700 0.176 0.000 0.921 436 T CA 0.575 62.748 62.100 0.121 0.000 1.038 436 T CB -0.649 68.267 68.868 0.080 0.000 0.910 436 T HN 0.245 nan 8.240 nan 0.000 0.536 437 F N 6.170 126.138 119.950 0.031 0.000 2.766 437 F HA 0.302 4.826 4.527 -0.004 0.000 0.355 437 F C -2.022 173.847 175.800 0.115 0.000 1.434 437 F CA -2.167 55.889 58.000 0.093 0.000 1.139 437 F CB 1.794 40.865 39.000 0.118 0.000 1.816 437 F HN 0.311 nan 8.300 nan 0.000 0.600 438 P HA -0.069 nan 4.420 nan 0.000 0.230 438 P C -0.318 177.165 177.300 0.306 0.000 1.158 438 P CA 0.914 64.102 63.100 0.147 0.000 0.769 438 P CB 0.283 32.012 31.700 0.047 0.000 0.807 439 N N -0.502 118.388 118.700 0.318 0.000 2.225 439 N HA 0.383 5.121 4.740 -0.004 0.000 0.298 439 N C -2.919 172.681 175.510 0.151 0.000 1.076 439 N CA -2.432 50.748 53.050 0.216 0.000 0.792 439 N CB 1.670 40.214 38.487 0.095 0.000 1.498 439 N HN -0.305 nan 8.380 nan 0.000 0.474 440 P HA 0.206 nan 4.420 nan 0.000 0.265 440 P C -0.361 177.082 177.300 0.237 0.000 1.187 440 P CA 0.309 63.082 63.100 -0.546 0.000 0.766 440 P CB 0.651 31.935 31.700 -0.694 0.000 0.820 441 G N 0.131 109.311 108.800 0.634 0.000 2.321 441 G HA2 0.467 4.425 3.960 -0.004 0.000 0.298 441 G HA3 0.467 4.425 3.960 -0.004 0.000 0.298 441 G C -1.621 173.742 174.900 0.771 0.000 1.385 441 G CA -0.386 45.142 45.100 0.715 0.000 0.856 441 G HN 0.499 nan 8.290 nan 0.000 0.584 442 V N -2.620 117.683 119.914 0.648 0.000 3.049 442 V HA 0.896 5.014 4.120 -0.004 0.000 0.309 442 V C -0.383 176.066 176.094 0.592 0.000 1.148 442 V CA -1.155 61.450 62.300 0.508 0.000 0.990 442 V CB 1.535 33.498 31.823 0.233 0.000 1.039 442 V HN 1.029 nan 8.190 nan 0.000 0.430 443 V N 2.975 123.186 119.914 0.495 0.000 2.459 443 V HA 0.791 4.909 4.120 -0.004 0.000 0.295 443 V C 0.004 176.266 176.094 0.280 0.000 1.029 443 V CA -0.298 62.221 62.300 0.365 0.000 0.874 443 V CB 1.568 33.474 31.823 0.140 0.000 0.985 443 V HN 1.096 nan 8.190 nan 0.000 0.438 444 V N 1.694 121.739 119.914 0.219 0.000 2.914 444 V HA 0.746 4.864 4.120 -0.004 0.000 0.314 444 V C -0.267 175.908 176.094 0.135 0.000 1.084 444 V CA -1.064 61.335 62.300 0.165 0.000 0.963 444 V CB 1.966 33.861 31.823 0.121 0.000 1.025 444 V HN 0.883 nan 8.190 nan 0.000 0.432 445 N N 1.915 120.678 118.700 0.105 0.000 2.294 445 N HA 0.224 4.961 4.740 -0.004 0.000 0.248 445 N C 0.671 176.216 175.510 0.058 0.000 1.300 445 N CA -0.384 52.712 53.050 0.077 0.000 0.925 445 N CB 0.228 38.740 38.487 0.042 0.000 1.188 445 N HN 0.668 nan 8.380 nan 0.000 0.512 446 K N -0.025 120.401 120.400 0.044 0.000 2.032 446 K HA -0.166 4.151 4.320 -0.004 0.000 0.209 446 K C 1.598 178.211 176.600 0.022 0.000 1.048 446 K CA 1.341 57.650 56.287 0.036 0.000 0.927 446 K CB -0.354 32.163 32.500 0.028 0.000 0.712 446 K HN 0.684 nan 8.250 nan 0.000 0.441 447 K N 1.279 121.687 120.400 0.013 0.000 1.985 447 K HA -0.171 4.147 4.320 -0.004 0.000 0.210 447 K C 1.873 178.475 176.600 0.002 0.000 1.047 447 K CA 1.697 57.985 56.287 0.003 0.000 0.932 447 K CB -0.014 32.484 32.500 -0.004 0.000 0.716 447 K HN 0.141 nan 8.250 nan 0.000 0.439 448 E N -0.526 119.679 120.200 0.008 0.000 2.118 448 E HA -0.172 4.176 4.350 -0.004 0.000 0.195 448 E C 1.948 178.554 176.600 0.010 0.000 0.992 448 E CA 1.083 57.488 56.400 0.008 0.000 0.804 448 E CB -0.254 29.458 29.700 0.019 0.000 0.741 448 E HN 0.570 nan 8.360 nan 0.000 0.458 449 G N 1.414 110.228 108.800 0.023 0.000 2.450 449 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.220 449 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.220 449 G C 1.425 176.313 174.900 -0.020 0.000 1.130 449 G CA 0.767 45.880 45.100 0.021 0.000 0.760 449 G HN 0.144 nan 8.290 nan 0.000 0.557 450 K N -0.123 120.264 120.400 -0.022 0.000 2.062 450 K HA -0.002 4.316 4.320 -0.004 0.000 0.205 450 K C 2.718 179.292 176.600 -0.042 0.000 1.051 450 K CA 0.916 57.176 56.287 -0.045 0.000 0.941 450 K CB -0.172 32.311 32.500 -0.028 0.000 0.719 450 K HN 0.314 nan 8.250 nan 0.000 0.440 451 Q N 0.490 120.277 119.800 -0.020 0.000 2.112 451 Q HA -0.178 4.160 4.340 -0.004 0.000 0.206 451 Q C 2.178 178.182 176.000 0.007 0.000 0.987 451 Q CA 1.612 57.410 55.803 -0.008 0.000 0.858 451 Q CB -0.175 28.555 28.738 -0.013 0.000 0.905 451 Q HN 0.115 nan 8.270 nan 0.000 0.420 452 V N 0.954 120.864 119.914 -0.007 0.000 2.270 452 V HA -0.248 3.870 4.120 -0.004 0.000 0.245 452 V C 2.157 178.261 176.094 0.017 0.000 1.043 452 V CA 1.593 63.902 62.300 0.014 0.000 1.014 452 V CB -0.474 31.351 31.823 0.003 0.000 0.645 452 V HN 0.351 nan 8.190 nan 0.000 0.447 453 I N 0.686 121.193 120.570 -0.105 0.000 2.264 453 I HA -0.267 3.901 4.170 -0.004 0.000 0.248 453 I C 2.399 178.402 176.117 -0.189 0.000 1.111 453 I CA 1.944 63.068 61.300 -0.293 0.000 1.382 453 I CB -0.579 37.084 38.000 -0.562 0.000 1.060 453 I HN 0.414 nan 8.210 nan 0.000 0.418 454 N N 0.975 119.620 118.700 -0.091 0.000 2.039 454 N HA -0.296 4.442 4.740 -0.004 0.000 0.193 454 N C 2.021 177.528 175.510 -0.004 0.000 1.044 454 N CA 1.674 54.696 53.050 -0.047 0.000 0.847 454 N CB -0.517 37.960 38.487 -0.017 0.000 1.030 454 N HN 0.364 nan 8.380 nan 0.000 0.422 455 Y N 0.612 120.875 120.300 -0.062 0.000 2.132 455 Y HA -0.267 4.280 4.550 -0.004 0.000 0.280 455 Y C 1.978 177.857 175.900 -0.035 0.000 1.193 455 Y CA 1.965 60.040 58.100 -0.041 0.000 1.157 455 Y CB -0.615 37.824 38.460 -0.036 0.000 0.966 455 Y HN -0.001 nan 8.280 nan 0.000 0.511 456 V N 0.647 120.493 119.914 -0.114 0.000 2.358 456 V HA -0.268 3.849 4.120 -0.004 0.000 0.246 456 V C 2.300 178.295 176.094 -0.166 0.000 1.047 456 V CA 2.311 64.502 62.300 -0.181 0.000 1.035 456 V CB -0.551 31.286 31.823 0.022 0.000 0.658 456 V HN 0.357 nan 8.190 nan 0.000 0.452 457 K N 0.317 120.650 120.400 -0.111 0.000 2.155 457 K HA -0.061 4.256 4.320 -0.004 0.000 0.203 457 K C 1.118 177.661 176.600 -0.095 0.000 1.052 457 K CA 1.092 57.336 56.287 -0.072 0.000 0.948 457 K CB -0.157 32.313 32.500 -0.050 0.000 0.728 457 K HN 0.386 nan 8.250 nan 0.000 0.448 458 N N 0.806 119.428 118.700 -0.130 0.000 2.375 458 N HA 0.057 4.795 4.740 -0.004 0.000 0.220 458 N C -1.123 174.284 175.510 -0.171 0.000 1.170 458 N CA 0.207 53.186 53.050 -0.118 0.000 0.833 458 N CB 0.797 39.234 38.487 -0.084 0.000 1.069 458 N HN -0.081 nan 8.380 nan 0.000 0.479 459 S N -0.840 114.733 115.700 -0.212 0.000 2.535 459 S HA 0.352 4.819 4.470 -0.004 0.000 0.272 459 S C -0.634 173.868 174.600 -0.164 0.000 1.149 459 S CA -1.004 57.057 58.200 -0.232 0.000 0.888 459 S CB 2.182 65.113 63.200 -0.449 0.000 1.110 459 S HN 0.012 nan 8.310 nan 0.000 0.463 460 V N -0.338 119.510 119.914 -0.109 0.000 2.347 460 V HA 0.865 4.983 4.120 -0.004 0.000 0.280 460 V C 0.184 176.242 176.094 -0.059 0.000 1.021 460 V CA -0.322 61.936 62.300 -0.070 0.000 0.847 460 V CB 0.159 31.956 31.823 -0.044 0.000 0.990 460 V HN 1.056 nan 8.190 nan 0.000 0.444 461 T N 4.044 118.570 114.554 -0.046 0.000 4.949 461 T HA -0.084 4.263 4.350 -0.004 0.000 0.294 461 T C -1.833 172.863 174.700 -0.006 0.000 1.491 461 T CA 0.242 62.331 62.100 -0.017 0.000 2.756 461 T CB -1.584 67.279 68.868 -0.007 0.000 1.620 461 T HN 0.874 nan 8.240 nan 0.000 1.042 462 P HA 0.379 nan 4.420 nan 0.000 0.271 462 P C 0.281 177.695 177.300 0.191 0.000 1.233 462 P CA 0.299 63.405 63.100 0.011 0.000 0.764 462 P CB 0.655 32.255 31.700 -0.167 0.000 0.825 463 T N 0.317 115.039 114.554 0.280 0.000 2.910 463 T HA 0.871 5.219 4.350 -0.004 0.000 0.287 463 T C -0.621 174.127 174.700 0.080 0.000 1.050 463 T CA -0.909 61.274 62.100 0.137 0.000 1.011 463 T CB 2.018 70.929 68.868 0.072 0.000 1.195 463 T HN 0.531 nan 8.240 nan 0.000 0.540 464 A N 0.263 123.084 122.820 0.003 0.000 2.610 464 A HA 0.780 5.098 4.320 -0.004 0.000 0.291 464 A C -0.701 176.836 177.584 -0.077 0.000 1.086 464 A CA -0.903 51.099 52.037 -0.059 0.000 0.677 464 A CB 1.499 20.471 19.000 -0.048 0.000 1.278 464 A HN 0.942 nan 8.150 nan 0.000 0.414 465 T N 1.041 115.535 114.554 -0.101 0.000 2.916 465 T HA 0.647 4.995 4.350 -0.004 0.000 0.298 465 T C -0.968 173.647 174.700 -0.141 0.000 1.031 465 T CA -0.074 61.953 62.100 -0.122 0.000 0.993 465 T CB 0.804 69.603 68.868 -0.115 0.000 1.045 465 T HN 0.511 nan 8.240 nan 0.000 0.454 466 I N 3.021 123.486 120.570 -0.175 0.000 2.478 466 I HA 0.408 4.576 4.170 -0.004 0.000 0.287 466 I C 0.543 176.366 176.117 -0.490 0.000 1.042 466 I CA -0.874 60.232 61.300 -0.323 0.000 1.067 466 I CB 2.236 40.043 38.000 -0.321 0.000 1.233 466 I HN 0.655 nan 8.210 nan 0.000 0.431 467 T N 1.566 115.819 114.554 -0.502 0.000 2.936 467 T HA 0.773 5.121 4.350 -0.004 0.000 0.282 467 T C -0.500 173.781 174.700 -0.698 0.000 1.003 467 T CA -0.447 61.425 62.100 -0.380 0.000 1.005 467 T CB 1.664 70.462 68.868 -0.116 0.000 1.097 467 T HN 0.256 nan 8.240 nan 0.000 0.532 468 F N -0.837 119.144 119.950 0.052 0.000 2.790 468 F HA 0.530 5.055 4.527 -0.004 0.000 0.337 468 F C 0.407 176.166 175.800 -0.068 0.000 1.163 468 F CA -1.275 56.764 58.000 0.065 0.000 0.997 468 F CB 1.056 40.158 39.000 0.169 0.000 1.437 468 F HN 0.649 nan 8.300 nan 0.000 0.512 469 Q N -0.160 119.613 119.800 -0.045 0.000 2.463 469 Q HA -0.204 4.133 4.340 -0.004 0.000 0.299 469 Q C -1.276 174.498 176.000 -0.377 0.000 1.353 469 Q CA 0.698 56.055 55.803 -0.744 0.000 0.828 469 Q CB -1.536 26.913 28.738 -0.482 0.000 1.157 469 Q HN 0.559 nan 8.270 nan 0.000 0.436 470 E N 0.607 120.727 120.200 -0.133 0.000 2.176 470 E HA 0.446 4.794 4.350 -0.004 0.000 0.267 470 E C -0.122 176.389 176.600 -0.148 0.000 0.893 470 E CA -0.404 55.882 56.400 -0.191 0.000 0.761 470 E CB 1.674 31.289 29.700 -0.142 0.000 1.133 470 E HN 0.245 nan 8.360 nan 0.000 0.409 471 T N 0.541 114.903 114.554 -0.320 0.000 2.812 471 T HA 0.527 4.875 4.350 -0.004 0.000 0.282 471 T C -1.064 173.328 174.700 -0.514 0.000 0.990 471 T CA -0.573 61.413 62.100 -0.191 0.000 0.960 471 T CB 0.380 69.317 68.868 0.114 0.000 0.948 471 T HN 0.319 nan 8.240 nan 0.000 0.438 472 Y N 2.263 122.500 120.300 -0.105 0.000 2.429 472 Y HA 0.580 5.128 4.550 -0.003 0.000 0.342 472 Y C 0.271 176.055 175.900 -0.193 0.000 1.004 472 Y CA -1.487 56.541 58.100 -0.119 0.000 1.075 472 Y CB 2.152 40.562 38.460 -0.083 0.000 1.214 472 Y HN 0.538 nan 8.280 nan 0.000 0.455 473 L N 3.222 124.421 121.223 -0.039 0.000 2.935 473 L HA 0.296 4.633 4.340 -0.004 0.000 0.243 473 L C -0.449 176.387 176.870 -0.056 0.000 1.313 473 L CA -0.081 54.656 54.840 -0.172 0.000 0.969 473 L CB -0.080 41.767 42.059 -0.353 0.000 1.320 473 L HN 0.735 nan 8.230 nan 0.000 0.511 474 D N -3.094 117.294 120.400 -0.020 0.000 2.510 474 D HA 0.003 4.641 4.640 -0.004 0.000 0.234 474 D C 0.628 176.914 176.300 -0.023 0.000 1.178 474 D CA -0.131 53.864 54.000 -0.009 0.000 0.816 474 D CB 0.077 40.870 40.800 -0.012 0.000 1.143 474 D HN -0.068 nan 8.370 nan 0.000 0.526 475 T N 1.367 115.896 114.554 -0.042 0.000 2.923 475 T HA 0.079 4.426 4.350 -0.004 0.000 0.320 475 T C -0.020 174.651 174.700 -0.048 0.000 1.074 475 T CA 0.527 62.590 62.100 -0.061 0.000 1.131 475 T CB 0.491 69.308 68.868 -0.085 0.000 1.058 475 T HN 0.086 nan 8.240 nan 0.000 0.535 476 K N 2.795 123.155 120.400 -0.067 0.000 2.525 476 K HA 0.445 4.762 4.320 -0.004 0.000 0.254 476 K C -2.493 174.055 176.600 -0.085 0.000 0.934 476 K CA -1.566 54.687 56.287 -0.057 0.000 0.802 476 K CB 1.951 34.425 32.500 -0.043 0.000 1.295 476 K HN 0.405 nan 8.250 nan 0.000 0.433 477 P HA 0.622 nan 4.420 nan 0.000 0.281 477 P C -1.533 175.739 177.300 -0.046 0.000 1.264 477 P CA -0.743 62.325 63.100 -0.053 0.000 0.824 477 P CB 1.554 33.224 31.700 -0.051 0.000 1.092 478 A N 1.452 124.272 122.820 -0.000 0.000 2.566 478 A HA 0.694 5.011 4.320 -0.004 0.000 0.297 478 A C -2.958 174.668 177.584 0.070 0.000 1.059 478 A CA -1.295 50.770 52.037 0.046 0.000 0.691 478 A CB 1.453 20.497 19.000 0.073 0.000 1.282 478 A HN 0.414 nan 8.150 nan 0.000 0.401 479 P HA 0.588 nan 4.420 nan 0.000 0.289 479 P C -0.711 176.613 177.300 0.039 0.000 1.299 479 P CA -0.323 62.813 63.100 0.061 0.000 0.766 479 P CB 0.951 32.636 31.700 -0.024 0.000 1.226 480 V N -0.743 119.224 119.914 0.090 0.000 2.851 480 V HA 0.133 4.250 4.120 -0.004 0.000 0.307 480 V C 0.035 176.236 176.094 0.179 0.000 1.129 480 V CA -0.952 61.395 62.300 0.078 0.000 0.932 480 V CB 2.183 33.984 31.823 -0.037 0.000 1.024 480 V HN 0.219 nan 8.190 nan 0.000 0.426 481 V N 3.611 123.599 119.914 0.123 0.000 2.529 481 V HA 0.347 4.465 4.120 -0.004 0.000 0.292 481 V C 1.056 177.245 176.094 0.160 0.000 1.028 481 V CA 0.223 62.597 62.300 0.123 0.000 1.074 481 V CB 1.142 33.011 31.823 0.078 0.000 0.958 481 V HN 1.085 nan 8.190 nan 0.000 0.481 482 A N 4.712 127.609 122.820 0.128 0.000 2.520 482 A HA 0.461 4.779 4.320 -0.004 0.000 0.245 482 A C 1.581 179.222 177.584 0.094 0.000 1.072 482 A CA 0.328 52.428 52.037 0.104 0.000 0.761 482 A CB 0.241 19.218 19.000 -0.039 0.000 1.004 482 A HN 1.385 nan 8.150 nan 0.000 0.499 483 A N 2.238 125.126 122.820 0.114 0.000 2.131 483 A HA -0.034 4.284 4.320 -0.004 0.000 0.220 483 A C 2.102 179.719 177.584 0.055 0.000 1.158 483 A CA 2.063 54.144 52.037 0.074 0.000 0.665 483 A CB -0.498 18.545 19.000 0.071 0.000 0.795 483 A HN 1.650 nan 8.150 nan 0.000 0.460 484 S N -1.773 113.958 115.700 0.051 0.000 2.524 484 S HA 0.216 4.684 4.470 -0.004 0.000 0.215 484 S C 0.768 175.388 174.600 0.033 0.000 0.986 484 S CA 0.406 58.630 58.200 0.039 0.000 0.911 484 S CB -0.349 62.872 63.200 0.034 0.000 0.805 484 S HN 0.274 nan 8.310 nan 0.000 0.501 485 S N 2.407 118.127 115.700 0.034 0.000 2.516 485 S HA 0.570 5.038 4.470 -0.004 0.000 0.282 485 S C 0.589 175.208 174.600 0.031 0.000 1.286 485 S CA -0.266 57.953 58.200 0.032 0.000 1.066 485 S CB -0.038 63.183 63.200 0.036 0.000 0.884 485 S HN 0.738 nan 8.310 nan 0.000 0.491 486 A N 6.172 129.009 122.820 0.029 0.000 2.520 486 A HA 0.372 4.690 4.320 -0.004 0.000 0.235 486 A C 0.352 177.947 177.584 0.018 0.000 1.065 486 A CA 0.084 52.136 52.037 0.025 0.000 0.764 486 A CB 0.221 19.237 19.000 0.026 0.000 1.002 486 A HN 0.805 nan 8.150 nan 0.000 0.502 487 R N 1.250 121.756 120.500 0.009 0.000 2.711 487 R HA 0.539 4.877 4.340 -0.004 0.000 0.284 487 R C 0.632 176.915 176.300 -0.028 0.000 0.968 487 R CA -0.041 56.057 56.100 -0.003 0.000 0.924 487 R CB 1.222 31.523 30.300 0.001 0.000 1.162 487 R HN 0.870 nan 8.270 nan 0.000 0.465 488 G N 2.100 110.877 108.800 -0.039 0.000 2.611 488 G HA2 0.318 4.276 3.960 -0.004 0.000 0.273 488 G HA3 0.318 4.276 3.960 -0.004 0.000 0.273 488 G C -2.201 172.649 174.900 -0.084 0.000 1.305 488 G CA -0.748 44.309 45.100 -0.072 0.000 1.010 488 G HN 0.312 nan 8.290 nan 0.000 0.509 489 P HA 0.190 nan 4.420 nan 0.000 0.276 489 P C -0.165 177.022 177.300 -0.189 0.000 1.252 489 P CA -0.368 62.646 63.100 -0.144 0.000 0.802 489 P CB 1.233 32.835 31.700 -0.164 0.000 1.035 490 S N 0.757 116.343 115.700 -0.191 0.000 2.481 490 S HA 0.037 4.504 4.470 -0.004 0.000 0.282 490 S C 1.142 175.531 174.600 -0.351 0.000 1.243 490 S CA -0.348 57.712 58.200 -0.232 0.000 1.078 490 S CB -0.529 62.582 63.200 -0.149 0.000 0.916 490 S HN 0.238 nan 8.310 nan 0.000 0.495 491 R N 3.359 123.493 120.500 -0.611 0.000 2.323 491 R HA 0.057 4.395 4.340 -0.004 0.000 0.198 491 R C 1.670 177.517 176.300 -0.755 0.000 0.988 491 R CA 0.501 56.076 56.100 -0.874 0.000 1.041 491 R CB -0.091 29.304 30.300 -1.509 0.000 0.926 491 R HN 0.502 nan 8.270 nan 0.000 0.476 492 S N -0.173 115.283 115.700 -0.407 0.000 2.439 492 S HA -0.021 4.447 4.470 -0.004 0.000 0.224 492 S C -0.283 174.371 174.600 0.090 0.000 1.029 492 S CA 0.468 58.659 58.200 -0.016 0.000 0.946 492 S CB 0.132 63.380 63.200 0.080 0.000 0.797 492 S HN 0.403 nan 8.310 nan 0.000 0.504 493 Y N 0.380 120.589 120.300 -0.153 0.000 2.252 493 Y HA 0.314 4.862 4.550 -0.004 0.000 0.321 493 Y C 0.066 175.877 175.900 -0.148 0.000 1.208 493 Y CA -0.695 57.338 58.100 -0.112 0.000 1.258 493 Y CB -0.014 38.383 38.460 -0.105 0.000 1.235 493 Y HN -0.083 nan 8.280 nan 0.000 0.408 494 L N 3.861 124.758 121.223 -0.543 0.000 2.265 494 L HA -0.076 4.262 4.340 -0.004 0.000 0.215 494 L C 2.301 178.810 176.870 -0.603 0.000 1.117 494 L CA 1.598 56.158 54.840 -0.467 0.000 0.782 494 L CB -0.418 41.432 42.059 -0.348 0.000 0.914 494 L HN 0.946 nan 8.230 nan 0.000 0.441 495 G N 0.627 108.623 108.800 -1.340 0.000 2.503 495 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.221 495 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.221 495 G C 0.836 175.632 174.900 -0.174 0.000 1.131 495 G CA 0.603 45.158 45.100 -0.907 0.000 0.756 495 G HN 0.285 nan 8.290 nan 0.000 0.572 496 I N -0.190 120.347 120.570 -0.056 0.000 2.569 496 I HA 0.253 4.421 4.170 -0.004 0.000 0.296 496 I C -0.131 175.861 176.117 -0.208 0.000 1.028 496 I CA -0.694 60.502 61.300 -0.173 0.000 1.082 496 I CB 2.329 40.109 38.000 -0.365 0.000 1.264 496 I HN -0.048 nan 8.210 nan 0.000 0.429 497 S N 5.323 120.896 115.700 -0.212 0.000 2.533 497 S HA 0.272 4.740 4.470 -0.004 0.000 0.282 497 S C -0.494 174.054 174.600 -0.087 0.000 1.304 497 S CA -0.068 58.056 58.200 -0.127 0.000 1.063 497 S CB -0.038 63.112 63.200 -0.084 0.000 0.881 497 S HN 0.380 nan 8.310 nan 0.000 0.493 498 K N 4.446 124.803 120.400 -0.071 0.000 2.502 498 K HA 0.525 4.843 4.320 -0.004 0.000 0.257 498 K C -2.781 173.801 176.600 -0.029 0.000 0.938 498 K CA -2.130 54.132 56.287 -0.041 0.000 0.819 498 K CB 1.705 34.169 32.500 -0.061 0.000 1.333 498 K HN 0.350 nan 8.250 nan 0.000 0.434 499 P HA 0.238 nan 4.420 nan 0.000 0.289 499 P C -0.362 176.957 177.300 0.032 0.000 1.299 499 P CA -0.043 63.065 63.100 0.014 0.000 0.766 499 P CB 0.832 32.546 31.700 0.023 0.000 1.226 500 D N -1.194 119.236 120.400 0.050 0.000 2.259 500 D HA 0.237 4.875 4.640 -0.004 0.000 0.216 500 D C 0.557 176.883 176.300 0.043 0.000 0.961 500 D CA 0.829 54.869 54.000 0.067 0.000 0.878 500 D CB 0.298 41.151 40.800 0.089 0.000 1.009 500 D HN 0.227 nan 8.370 nan 0.000 0.490 501 I N -0.236 120.356 120.570 0.037 0.000 3.093 501 I HA 0.276 4.444 4.170 -0.004 0.000 0.308 501 I C -1.886 174.248 176.117 0.028 0.000 1.303 501 I CA -0.956 60.359 61.300 0.026 0.000 0.975 501 I CB 2.176 40.183 38.000 0.011 0.000 1.286 501 I HN -0.204 nan 8.210 nan 0.000 0.459 502 L N 4.334 125.568 121.223 0.019 0.000 2.331 502 L HA 0.923 5.260 4.340 -0.004 0.000 0.275 502 L C -0.784 176.060 176.870 -0.043 0.000 1.022 502 L CA -0.354 54.514 54.840 0.047 0.000 0.812 502 L CB 1.707 43.847 42.059 0.136 0.000 1.257 502 L HN 0.816 nan 8.230 nan 0.000 0.435 503 A N 4.041 126.871 122.820 0.016 0.000 2.612 503 A HA 0.704 5.022 4.320 -0.004 0.000 0.293 503 A C -2.832 174.778 177.584 0.044 0.000 1.075 503 A CA -1.201 50.801 52.037 -0.057 0.000 0.680 503 A CB 1.659 20.639 19.000 -0.034 0.000 1.279 503 A HN 0.421 nan 8.150 nan 0.000 0.411 504 P HA 0.263 nan 4.420 nan 0.000 0.262 504 P C 0.740 178.063 177.300 0.038 0.000 1.199 504 P CA 1.135 64.210 63.100 -0.042 0.000 0.763 504 P CB 0.754 32.283 31.700 -0.286 0.000 0.790 505 G N 2.051 110.883 108.800 0.052 0.000 2.801 505 G HA2 0.101 4.059 3.960 -0.004 0.000 0.191 505 G HA3 0.101 4.059 3.960 -0.004 0.000 0.191 505 G C -0.263 174.648 174.900 0.019 0.000 1.223 505 G CA 0.092 45.235 45.100 0.072 0.000 0.904 505 G HN 0.393 nan 8.290 nan 0.000 0.789 506 V N 2.733 122.613 119.914 -0.057 0.000 2.406 506 V HA 0.351 4.468 4.120 -0.004 0.000 0.272 506 V C 0.766 176.889 176.094 0.050 0.000 1.043 506 V CA -0.507 61.735 62.300 -0.097 0.000 0.915 506 V CB 0.910 32.494 31.823 -0.398 0.000 0.988 506 V HN 0.380 nan 8.190 nan 0.000 0.466 507 L N 5.992 127.273 121.223 0.096 0.000 3.844 507 L HA -0.174 4.164 4.340 -0.004 0.000 0.580 507 L C -0.342 176.647 176.870 0.199 0.000 1.156 507 L CA 0.179 55.119 54.840 0.166 0.000 0.848 507 L CB -1.183 41.075 42.059 0.331 0.000 1.283 507 L HN 0.469 nan 8.230 nan 0.000 0.803 508 I N 1.842 122.531 120.570 0.199 0.000 2.359 508 I HA 0.293 4.461 4.170 -0.004 0.000 0.294 508 I C 0.280 176.568 176.117 0.286 0.000 0.987 508 I CA -0.492 60.959 61.300 0.253 0.000 1.225 508 I CB 1.539 39.715 38.000 0.294 0.000 1.366 508 I HN 0.177 nan 8.210 nan 0.000 0.466 509 L N 6.436 127.788 121.223 0.216 0.000 2.290 509 L HA 0.703 5.041 4.340 -0.004 0.000 0.284 509 L C -0.048 176.871 176.870 0.080 0.000 1.078 509 L CA 0.436 55.391 54.840 0.191 0.000 0.815 509 L CB 0.726 42.884 42.059 0.166 0.000 1.162 509 L HN 0.822 nan 8.230 nan 0.000 0.435 510 A N 3.923 126.750 122.820 0.013 0.000 2.599 510 A HA 0.866 5.183 4.320 -0.004 0.000 0.290 510 A C -0.709 176.864 177.584 -0.019 0.000 1.101 510 A CA -0.377 51.544 52.037 -0.193 0.000 0.674 510 A CB 0.381 18.823 19.000 -0.929 0.000 1.277 510 A HN 1.102 nan 8.150 nan 0.000 0.419 511 A N -0.578 122.149 122.820 -0.156 0.000 2.492 511 A HA 0.512 4.829 4.320 -0.004 0.000 0.236 511 A C -0.602 176.956 177.584 -0.044 0.000 1.078 511 A CA 0.815 52.537 52.037 -0.526 0.000 0.773 511 A CB -0.069 18.637 19.000 -0.490 0.000 1.023 511 A HN 1.791 nan 8.150 nan 0.000 0.504 512 Y N -0.102 120.008 120.300 -0.316 0.000 2.521 512 Y HA 0.451 4.999 4.550 -0.004 0.000 0.332 512 Y C -2.668 173.064 175.900 -0.280 0.000 1.121 512 Y CA -1.968 56.039 58.100 -0.154 0.000 1.037 512 Y CB 2.020 40.415 38.460 -0.109 0.000 1.330 512 Y HN 0.482 nan 8.280 nan 0.000 0.452 513 P HA 0.102 nan 4.420 nan 0.000 0.264 513 P C -2.214 174.662 177.300 -0.707 0.000 1.193 513 P CA -0.813 61.782 63.100 -0.843 0.000 0.763 513 P CB 0.601 31.865 31.700 -0.726 0.000 0.810 514 P HA -0.093 nan 4.420 nan 0.000 0.229 514 P C 0.275 177.376 177.300 -0.332 0.000 1.160 514 P CA 1.264 64.093 63.100 -0.453 0.000 0.777 514 P CB 0.057 31.521 31.700 -0.393 0.000 0.814 515 N N 0.079 118.518 118.700 -0.434 0.000 2.389 515 N HA 0.138 4.876 4.740 -0.004 0.000 0.260 515 N C -0.129 175.298 175.510 -0.140 0.000 1.191 515 N CA -0.651 52.265 53.050 -0.224 0.000 0.885 515 N CB -0.070 38.310 38.487 -0.177 0.000 1.162 515 N HN 0.011 nan 8.380 nan 0.000 0.512 516 V N -3.800 116.039 119.914 -0.124 0.000 3.040 516 V HA 0.619 4.736 4.120 -0.004 0.000 0.312 516 V C -0.175 175.991 176.094 0.119 0.000 1.115 516 V CA -1.562 60.733 62.300 -0.009 0.000 0.998 516 V CB 1.381 33.154 31.823 -0.082 0.000 1.042 516 V HN 0.027 nan 8.190 nan 0.000 0.433 517 F N 2.883 122.868 119.950 0.058 0.000 2.602 517 F HA 0.529 5.053 4.527 -0.004 0.000 0.385 517 F C 0.895 176.797 175.800 0.170 0.000 1.063 517 F CA 0.745 58.797 58.000 0.086 0.000 1.233 517 F CB 0.842 39.876 39.000 0.056 0.000 1.067 517 F HN 0.909 nan 8.300 nan 0.000 0.564 518 A N 4.125 126.558 122.820 -0.646 0.000 2.050 518 A HA 0.337 4.654 4.320 -0.004 0.000 0.214 518 A C 0.716 177.720 177.584 -0.967 0.000 1.577 518 A CA 0.984 52.676 52.037 -0.575 0.000 0.752 518 A CB -0.203 18.707 19.000 -0.149 0.000 1.220 518 A HN 0.723 nan 8.150 nan 0.000 0.543 519 T N -2.390 111.689 114.554 -0.792 0.000 2.618 519 T HA 0.581 4.929 4.350 -0.004 0.000 0.293 519 T C -1.358 173.218 174.700 -0.207 0.000 1.093 519 T CA 0.318 62.090 62.100 -0.548 0.000 1.061 519 T CB 1.433 70.045 68.868 -0.426 0.000 1.498 519 T HN 0.560 nan 8.240 nan 0.000 0.494 520 S N -0.030 115.615 115.700 -0.092 0.000 2.546 520 S HA 0.791 5.258 4.470 -0.004 0.000 0.274 520 S C -1.692 172.861 174.600 -0.079 0.000 1.121 520 S CA -0.673 57.544 58.200 0.028 0.000 0.887 520 S CB 0.762 64.069 63.200 0.179 0.000 1.094 520 S HN 0.559 nan 8.310 nan 0.000 0.474 521 I N 2.980 123.518 120.570 -0.053 0.000 2.608 521 I HA 0.597 4.764 4.170 -0.004 0.000 0.295 521 I C 0.935 177.077 176.117 0.042 0.000 1.049 521 I CA -0.259 61.029 61.300 -0.020 0.000 1.063 521 I CB 1.687 39.641 38.000 -0.078 0.000 1.248 521 I HN 1.015 nan 8.210 nan 0.000 0.424 522 G N 3.515 112.367 108.800 0.086 0.000 2.622 522 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.272 522 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.272 522 G C 0.679 175.598 174.900 0.032 0.000 1.308 522 G CA 0.422 45.558 45.100 0.060 0.000 0.919 522 G HN 0.861 nan 8.290 nan 0.000 0.565 523 T N -2.709 111.856 114.554 0.018 0.000 3.065 523 T HA 0.133 4.481 4.350 -0.004 0.000 0.252 523 T C 1.484 176.184 174.700 -0.001 0.000 1.099 523 T CA 1.405 63.506 62.100 0.002 0.000 1.063 523 T CB -0.278 68.587 68.868 -0.006 0.000 0.948 523 T HN 1.179 nan 8.240 nan 0.000 0.506 524 N N -0.032 118.673 118.700 0.009 0.000 2.166 524 N HA 0.268 5.006 4.740 -0.004 0.000 0.213 524 N C -0.090 175.430 175.510 0.016 0.000 1.222 524 N CA -0.547 52.508 53.050 0.007 0.000 0.900 524 N CB 0.329 38.820 38.487 0.007 0.000 1.055 524 N HN 0.315 nan 8.380 nan 0.000 0.515 525 I N 2.233 122.818 120.570 0.024 0.000 2.328 525 I HA 0.304 4.471 4.170 -0.004 0.000 0.287 525 I C -0.617 175.532 176.117 0.052 0.000 1.012 525 I CA -0.788 60.530 61.300 0.030 0.000 1.195 525 I CB 1.463 39.474 38.000 0.018 0.000 1.350 525 I HN 0.043 nan 8.210 nan 0.000 0.464 526 L N 7.026 128.300 121.223 0.085 0.000 2.325 526 L HA 0.588 4.926 4.340 -0.004 0.000 0.279 526 L C -0.373 176.564 176.870 0.112 0.000 1.054 526 L CA -0.604 54.342 54.840 0.178 0.000 0.804 526 L CB 1.349 43.562 42.059 0.256 0.000 1.200 526 L HN 0.433 nan 8.230 nan 0.000 0.436 527 L N 1.710 122.976 121.223 0.071 0.000 2.333 527 L HA 0.639 4.977 4.340 -0.004 0.000 0.269 527 L C 0.026 176.939 176.870 0.073 0.000 1.010 527 L CA -0.414 54.459 54.840 0.056 0.000 0.818 527 L CB 2.186 44.240 42.059 -0.007 0.000 1.306 527 L HN 0.739 nan 8.230 nan 0.000 0.430 528 S N -0.169 115.588 115.700 0.095 0.000 2.715 528 S HA 0.884 5.351 4.470 -0.004 0.000 0.307 528 S C -0.587 173.993 174.600 -0.034 0.000 1.119 528 S CA -0.586 57.635 58.200 0.036 0.000 0.937 528 S CB 2.471 65.670 63.200 -0.001 0.000 1.150 528 S HN 0.730 nan 8.310 nan 0.000 0.521 529 T N -1.066 113.428 114.554 -0.101 0.000 2.749 529 T HA 0.410 4.758 4.350 -0.004 0.000 0.310 529 T C -1.206 173.399 174.700 -0.157 0.000 1.496 529 T CA -0.483 61.473 62.100 -0.239 0.000 1.006 529 T CB 1.245 69.802 68.868 -0.518 0.000 1.457 529 T HN 0.525 nan 8.240 nan 0.000 0.497 530 D N -0.070 120.229 120.400 -0.169 0.000 2.366 530 D HA 0.237 4.874 4.640 -0.004 0.000 0.205 530 D C -0.580 175.454 176.300 -0.442 0.000 1.022 530 D CA 0.964 54.826 54.000 -0.230 0.000 0.868 530 D CB 0.363 41.097 40.800 -0.109 0.000 0.953 530 D HN 0.459 nan 8.370 nan 0.000 0.514 531 Y N 0.083 120.321 120.300 -0.103 0.000 2.361 531 Y HA 0.446 4.994 4.550 -0.004 0.000 0.328 531 Y C -0.476 175.378 175.900 -0.076 0.000 1.044 531 Y CA -0.768 57.300 58.100 -0.054 0.000 1.085 531 Y CB 2.363 40.782 38.460 -0.068 0.000 1.194 531 Y HN -0.270 nan 8.280 nan 0.000 0.438 532 I N 3.490 124.135 120.570 0.125 0.000 2.934 532 I HA 0.543 4.711 4.170 -0.004 0.000 0.306 532 I C -1.455 174.806 176.117 0.241 0.000 1.110 532 I CA -1.224 60.155 61.300 0.132 0.000 1.019 532 I CB 1.909 39.691 38.000 -0.364 0.000 1.227 532 I HN 0.537 nan 8.210 nan 0.000 0.434 533 L N 4.568 125.894 121.223 0.172 0.000 2.292 533 L HA 0.477 4.814 4.340 -0.004 0.000 0.284 533 L C -0.666 176.138 176.870 -0.109 0.000 1.065 533 L CA -0.099 54.705 54.840 -0.060 0.000 0.806 533 L CB 1.156 42.956 42.059 -0.432 0.000 1.175 533 L HN 0.509 nan 8.230 nan 0.000 0.431 534 E N 1.396 121.553 120.200 -0.073 0.000 2.356 534 E HA 0.571 4.918 4.350 -0.004 0.000 0.275 534 E C -1.626 174.944 176.600 -0.050 0.000 0.904 534 E CA -0.434 55.858 56.400 -0.180 0.000 0.757 534 E CB 2.311 31.672 29.700 -0.565 0.000 1.232 534 E HN 0.450 nan 8.360 nan 0.000 0.442 535 S N 0.619 116.293 115.700 -0.043 0.000 2.568 535 S HA 1.016 5.484 4.470 -0.004 0.000 0.293 535 S C -0.439 174.158 174.600 -0.006 0.000 1.089 535 S CA -0.185 58.011 58.200 -0.005 0.000 0.945 535 S CB 1.737 64.939 63.200 0.002 0.000 1.077 535 S HN 0.929 nan 8.310 nan 0.000 0.485 536 G N 0.507 109.310 108.800 0.005 0.000 2.347 536 G HA2 0.099 4.057 3.960 -0.004 0.000 0.477 536 G HA3 0.099 4.057 3.960 -0.004 0.000 0.477 536 G C 0.313 175.235 174.900 0.036 0.000 1.349 536 G CA -0.093 45.017 45.100 0.016 0.000 1.000 536 G HN 0.839 nan 8.290 nan 0.000 0.605 537 T N -1.413 113.166 114.554 0.042 0.000 3.007 537 T HA 0.013 4.361 4.350 -0.004 0.000 0.270 537 T C 2.355 177.102 174.700 0.078 0.000 1.107 537 T CA 2.157 64.293 62.100 0.060 0.000 1.118 537 T CB -0.129 68.771 68.868 0.053 0.000 0.889 537 T HN 0.656 nan 8.240 nan 0.000 0.506 538 S N 1.534 117.276 115.700 0.069 0.000 2.382 538 S HA -0.015 4.453 4.470 -0.004 0.000 0.228 538 S C 1.789 176.425 174.600 0.059 0.000 1.027 538 S CA 1.296 59.537 58.200 0.068 0.000 0.991 538 S CB -0.387 62.827 63.200 0.024 0.000 0.823 538 S HN 0.360 nan 8.310 nan 0.000 0.469 539 M N 0.841 120.490 119.600 0.081 0.000 2.419 539 M HA 0.234 4.712 4.480 -0.004 0.000 0.264 539 M C 2.065 178.509 176.300 0.240 0.000 1.082 539 M CA 0.625 56.015 55.300 0.149 0.000 1.119 539 M CB -0.705 32.004 32.600 0.182 0.000 1.398 539 M HN 0.308 nan 8.290 nan 0.000 0.453 540 A N -0.143 122.801 122.820 0.207 0.000 1.855 540 A HA 0.167 4.485 4.320 -0.004 0.000 0.213 540 A C 2.392 180.104 177.584 0.213 0.000 1.195 540 A CA 1.534 53.716 52.037 0.241 0.000 0.610 540 A CB -1.212 17.868 19.000 0.134 0.000 0.837 540 A HN 0.399 nan 8.150 nan 0.000 0.444 541 A N 0.653 123.560 122.820 0.145 0.000 1.884 541 A HA -0.156 4.162 4.320 -0.004 0.000 0.219 541 A C 0.357 178.011 177.584 0.118 0.000 1.197 541 A CA 2.198 54.309 52.037 0.123 0.000 0.637 541 A CB -1.911 17.159 19.000 0.118 0.000 0.827 541 A HN 0.483 nan 8.150 nan 0.000 0.450 542 P HA -0.185 nan 4.420 nan 0.000 0.218 542 P C 0.826 178.134 177.300 0.014 0.000 1.148 542 P CA 1.881 65.004 63.100 0.038 0.000 0.822 542 P CB -0.376 31.317 31.700 -0.012 0.000 0.784 543 H N 0.200 119.313 119.070 0.071 0.000 2.290 543 H HA -0.068 4.485 4.556 -0.003 0.000 0.298 543 H C 2.253 177.612 175.328 0.052 0.000 1.087 543 H CA 2.019 58.105 56.048 0.063 0.000 1.291 543 H CB -0.687 29.110 29.762 0.058 0.000 1.369 543 H HN 0.074 nan 8.280 nan 0.000 0.492 544 A N 0.942 123.868 122.820 0.177 0.000 1.865 544 A HA -0.190 4.128 4.320 -0.004 0.000 0.217 544 A C 2.557 180.198 177.584 0.095 0.000 1.191 544 A CA 1.785 53.887 52.037 0.108 0.000 0.623 544 A CB -1.306 17.746 19.000 0.086 0.000 0.826 544 A HN 0.499 nan 8.150 nan 0.000 0.444 545 A N -0.584 122.290 122.820 0.090 0.000 1.917 545 A HA 0.020 4.338 4.320 -0.004 0.000 0.219 545 A C 2.431 180.057 177.584 0.070 0.000 1.182 545 A CA 2.238 54.321 52.037 0.077 0.000 0.633 545 A CB -1.477 17.569 19.000 0.076 0.000 0.819 545 A HN 0.807 nan 8.150 nan 0.000 0.448 546 G N -0.152 108.690 108.800 0.070 0.000 2.421 546 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.216 546 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.216 546 G C 1.540 176.490 174.900 0.083 0.000 1.171 546 G CA 1.091 46.230 45.100 0.066 0.000 0.775 546 G HN 0.489 nan 8.290 nan 0.000 0.543 547 I N 1.444 122.075 120.570 0.101 0.000 2.226 547 I HA -0.176 3.992 4.170 -0.004 0.000 0.245 547 I C 3.311 179.479 176.117 0.085 0.000 1.100 547 I CA 0.933 62.293 61.300 0.100 0.000 1.374 547 I CB -0.272 37.782 38.000 0.090 0.000 1.057 547 I HN 0.244 nan 8.210 nan 0.000 0.413 548 A N 0.854 123.724 122.820 0.083 0.000 1.940 548 A HA -0.215 4.103 4.320 -0.004 0.000 0.219 548 A C 2.525 180.154 177.584 0.074 0.000 1.176 548 A CA 2.035 54.124 52.037 0.088 0.000 0.631 548 A CB -0.752 18.299 19.000 0.084 0.000 0.814 548 A HN 0.463 nan 8.150 nan 0.000 0.446 549 A N -0.751 122.103 122.820 0.057 0.000 1.898 549 A HA -0.044 4.274 4.320 -0.004 0.000 0.216 549 A C 2.242 179.834 177.584 0.014 0.000 1.181 549 A CA 1.661 53.719 52.037 0.036 0.000 0.620 549 A CB -0.473 18.542 19.000 0.026 0.000 0.819 549 A HN 0.525 nan 8.150 nan 0.000 0.442 550 M N -0.638 118.975 119.600 0.022 0.000 2.175 550 M HA -0.034 4.444 4.480 -0.004 0.000 0.264 550 M C 2.044 178.313 176.300 -0.052 0.000 1.063 550 M CA 1.079 56.379 55.300 -0.001 0.000 1.119 550 M CB -0.448 32.186 32.600 0.057 0.000 1.377 550 M HN 0.353 nan 8.290 nan 0.000 0.415 551 L N -0.058 121.153 121.223 -0.019 0.000 2.079 551 L HA -0.226 4.112 4.340 -0.004 0.000 0.210 551 L C 2.698 179.491 176.870 -0.130 0.000 1.081 551 L CA 1.035 55.838 54.840 -0.062 0.000 0.752 551 L CB -0.700 41.416 42.059 0.094 0.000 0.896 551 L HN 0.243 nan 8.230 nan 0.000 0.433 552 K N 0.472 120.854 120.400 -0.029 0.000 2.211 552 K HA -0.089 4.229 4.320 -0.004 0.000 0.203 552 K C 1.942 178.494 176.600 -0.080 0.000 1.050 552 K CA 1.351 57.631 56.287 -0.012 0.000 0.945 552 K CB 0.022 32.548 32.500 0.043 0.000 0.732 552 K HN 0.282 nan 8.250 nan 0.000 0.451 553 A N 0.398 123.155 122.820 -0.105 0.000 1.970 553 A HA 0.078 4.396 4.320 -0.004 0.000 0.216 553 A C 2.245 179.708 177.584 -0.202 0.000 1.170 553 A CA 1.420 53.389 52.037 -0.115 0.000 0.645 553 A CB -0.329 18.620 19.000 -0.086 0.000 0.816 553 A HN 0.311 nan 8.150 nan 0.000 0.447 554 A N -0.788 121.827 122.820 -0.341 0.000 1.930 554 A HA 0.043 4.361 4.320 -0.004 0.000 0.215 554 A C 0.803 177.912 177.584 -0.792 0.000 1.176 554 A CA 0.998 52.691 52.037 -0.574 0.000 0.632 554 A CB -0.406 18.140 19.000 -0.756 0.000 0.819 554 A HN 0.651 nan 8.150 nan 0.000 0.445 555 H N -1.486 117.295 119.070 -0.480 0.000 2.541 555 H HA 0.301 4.855 4.556 -0.004 0.000 0.246 555 H C -2.272 172.865 175.328 -0.319 0.000 1.341 555 H CA -1.840 53.813 56.048 -0.659 0.000 1.469 555 H CB 0.921 29.546 29.762 -1.896 0.000 1.472 555 H HN 0.187 nan 8.280 nan 0.000 0.503 556 P HA -0.177 nan 4.420 nan 0.000 0.221 556 P C 1.114 178.467 177.300 0.089 0.000 1.145 556 P CA 1.106 64.213 63.100 0.011 0.000 0.795 556 P CB 0.501 32.204 31.700 0.005 0.000 0.775 557 E N -2.474 117.814 120.200 0.146 0.000 2.400 557 E HA -0.020 4.328 4.350 -0.004 0.000 0.195 557 E C 0.265 177.059 176.600 0.324 0.000 1.012 557 E CA 0.149 56.672 56.400 0.205 0.000 0.875 557 E CB -0.329 29.488 29.700 0.195 0.000 0.859 557 E HN 0.290 nan 8.360 nan 0.000 0.498 558 W N 2.902 124.238 121.300 0.060 0.000 2.193 558 W HA 0.039 4.697 4.660 -0.004 0.000 0.338 558 W C 1.309 177.850 176.519 0.036 0.000 1.310 558 W CA -0.789 56.579 57.345 0.039 0.000 1.243 558 W CB 0.104 29.601 29.460 0.061 0.000 1.165 558 W HN -0.210 nan 8.180 nan 0.000 0.566 559 S N 3.019 118.828 115.700 0.181 0.000 2.645 559 S HA 0.361 4.829 4.470 -0.004 0.000 0.266 559 S C -1.701 172.972 174.600 0.122 0.000 1.258 559 S CA -1.123 57.147 58.200 0.117 0.000 0.990 559 S CB 1.631 64.869 63.200 0.062 0.000 0.967 559 S HN 0.222 nan 8.310 nan 0.000 0.556 560 P HA -0.028 nan 4.420 nan 0.000 0.218 560 P C 1.335 178.683 177.300 0.080 0.000 1.148 560 P CA 1.201 64.350 63.100 0.082 0.000 0.822 560 P CB -0.103 31.619 31.700 0.037 0.000 0.784 561 S N -0.686 115.067 115.700 0.090 0.000 2.387 561 S HA -0.035 4.432 4.470 -0.004 0.000 0.226 561 S C 2.036 176.627 174.600 -0.016 0.000 1.026 561 S CA 1.145 59.391 58.200 0.077 0.000 0.972 561 S CB -0.895 62.392 63.200 0.144 0.000 0.814 561 S HN 0.136 nan 8.310 nan 0.000 0.477 562 A N 1.613 124.406 122.820 -0.044 0.000 1.898 562 A HA 0.038 4.356 4.320 -0.004 0.000 0.216 562 A C 2.034 179.571 177.584 -0.078 0.000 1.181 562 A CA 0.971 52.902 52.037 -0.177 0.000 0.620 562 A CB -0.659 18.127 19.000 -0.356 0.000 0.819 562 A HN 0.460 nan 8.150 nan 0.000 0.442 563 I N -0.824 119.820 120.570 0.123 0.000 2.286 563 I HA -0.243 3.925 4.170 -0.004 0.000 0.248 563 I C 2.689 178.893 176.117 0.144 0.000 1.115 563 I CA 1.682 63.144 61.300 0.270 0.000 1.392 563 I CB -0.302 37.866 38.000 0.280 0.000 1.065 563 I HN 0.402 nan 8.210 nan 0.000 0.418 564 R N 0.350 120.888 120.500 0.064 0.000 2.148 564 R HA -0.154 4.184 4.340 -0.004 0.000 0.227 564 R C 2.372 178.649 176.300 -0.038 0.000 1.103 564 R CA 1.549 57.657 56.100 0.012 0.000 0.983 564 R CB -0.109 30.178 30.300 -0.021 0.000 0.874 564 R HN 0.154 nan 8.270 nan 0.000 0.451 565 S N -0.140 115.526 115.700 -0.058 0.000 2.357 565 S HA -0.057 4.410 4.470 -0.004 0.000 0.221 565 S C 1.953 176.549 174.600 -0.006 0.000 1.031 565 S CA 1.053 59.211 58.200 -0.070 0.000 0.982 565 S CB -0.202 62.949 63.200 -0.082 0.000 0.853 565 S HN 0.550 nan 8.310 nan 0.000 0.458 566 A N 1.271 124.109 122.820 0.029 0.000 1.940 566 A HA -0.108 4.210 4.320 -0.004 0.000 0.219 566 A C 2.182 179.840 177.584 0.122 0.000 1.176 566 A CA 1.824 53.935 52.037 0.124 0.000 0.631 566 A CB -0.627 18.587 19.000 0.357 0.000 0.814 566 A HN 0.638 nan 8.150 nan 0.000 0.446 567 M N -1.642 118.017 119.600 0.098 0.000 2.288 567 M HA -0.001 4.476 4.480 -0.004 0.000 0.266 567 M C 2.306 178.629 176.300 0.038 0.000 1.072 567 M CA 1.212 56.554 55.300 0.069 0.000 1.132 567 M CB -0.274 32.362 32.600 0.060 0.000 1.386 567 M HN 0.413 nan 8.290 nan 0.000 0.432 568 M N -0.469 119.141 119.600 0.017 0.000 2.171 568 M HA -0.076 4.402 4.480 -0.004 0.000 0.260 568 M C 2.316 178.634 176.300 0.029 0.000 1.087 568 M CA 1.850 57.150 55.300 0.001 0.000 1.154 568 M CB -0.717 31.849 32.600 -0.057 0.000 1.331 568 M HN 0.337 nan 8.290 nan 0.000 0.431 569 T N -3.343 111.239 114.554 0.047 0.000 3.098 569 T HA -0.081 4.267 4.350 -0.004 0.000 0.266 569 T C 1.486 176.247 174.700 0.102 0.000 1.145 569 T CA 1.542 63.699 62.100 0.095 0.000 1.092 569 T CB -0.509 68.447 68.868 0.147 0.000 0.908 569 T HN 0.291 nan 8.240 nan 0.000 0.526 570 T N 0.353 114.958 114.554 0.086 0.000 3.054 570 T HA 0.623 4.971 4.350 -0.004 0.000 0.255 570 T C 0.886 175.624 174.700 0.062 0.000 1.035 570 T CA 0.126 62.278 62.100 0.088 0.000 0.941 570 T CB -0.474 68.454 68.868 0.101 0.000 1.026 570 T HN 0.634 nan 8.240 nan 0.000 0.533 571 A N 1.312 124.163 122.820 0.052 0.000 2.429 571 A HA 0.430 4.747 4.320 -0.004 0.000 0.242 571 A C 0.016 177.629 177.584 0.049 0.000 1.088 571 A CA -0.262 51.799 52.037 0.039 0.000 0.784 571 A CB 0.102 19.122 19.000 0.033 0.000 1.038 571 A HN 0.422 nan 8.150 nan 0.000 0.501 572 D N -0.009 120.425 120.400 0.057 0.000 2.344 572 D HA 0.461 5.099 4.640 -0.004 0.000 0.239 572 D C -2.144 174.193 176.300 0.062 0.000 1.064 572 D CA -1.894 52.137 54.000 0.052 0.000 0.829 572 D CB 1.640 42.463 40.800 0.038 0.000 1.129 572 D HN 0.136 nan 8.370 nan 0.000 0.506 573 P HA 0.174 nan 4.420 nan 0.000 0.261 573 P C -0.048 177.268 177.300 0.025 0.000 1.268 573 P CA 0.073 63.197 63.100 0.041 0.000 0.833 573 P CB 0.409 32.130 31.700 0.035 0.000 1.231 574 L N 0.526 121.758 121.223 0.015 0.000 2.334 574 L HA 0.384 4.722 4.340 -0.004 0.000 0.273 574 L C 0.704 177.563 176.870 -0.017 0.000 1.013 574 L CA -1.083 53.757 54.840 -0.001 0.000 0.816 574 L CB 1.299 43.355 42.059 -0.005 0.000 1.278 574 L HN -0.128 nan 8.230 nan 0.000 0.431 575 D N 0.012 120.399 120.400 -0.022 0.000 2.469 575 D HA 0.042 4.679 4.640 -0.004 0.000 0.278 575 D C 0.696 176.975 176.300 -0.035 0.000 1.231 575 D CA -0.534 53.445 54.000 -0.035 0.000 1.075 575 D CB 0.193 40.979 40.800 -0.023 0.000 1.121 575 D HN 0.514 nan 8.370 nan 0.000 0.571 576 N N -1.669 117.017 118.700 -0.023 0.000 2.550 576 N HA -0.128 4.610 4.740 -0.004 0.000 0.186 576 N C 1.115 176.617 175.510 -0.013 0.000 1.110 576 N CA 1.252 54.294 53.050 -0.014 0.000 0.912 576 N CB -0.977 37.524 38.487 0.023 0.000 0.968 576 N HN 0.572 nan 8.380 nan 0.000 0.448 577 T N -3.461 111.083 114.554 -0.017 0.000 3.107 577 T HA 0.255 4.603 4.350 -0.004 0.000 0.249 577 T C 0.556 175.245 174.700 -0.018 0.000 1.096 577 T CA -0.489 61.600 62.100 -0.018 0.000 1.012 577 T CB 0.048 68.903 68.868 -0.023 0.000 0.977 577 T HN 0.002 nan 8.240 nan 0.000 0.527 578 R N 0.066 120.555 120.500 -0.019 0.000 3.989 578 R HA -0.099 4.239 4.340 -0.004 0.000 0.377 578 R C -0.257 176.035 176.300 -0.014 0.000 1.158 578 R CA 0.852 56.941 56.100 -0.017 0.000 1.035 578 R CB -2.099 28.192 30.300 -0.015 0.000 1.557 578 R HN 0.569 nan 8.270 nan 0.000 0.551 579 K N 0.625 121.016 120.400 -0.015 0.000 2.240 579 K HA 0.457 4.774 4.320 -0.004 0.000 0.237 579 K C -2.373 174.221 176.600 -0.011 0.000 1.027 579 K CA -1.902 54.377 56.287 -0.014 0.000 0.937 579 K CB 0.705 33.195 32.500 -0.017 0.000 1.171 579 K HN -0.221 nan 8.250 nan 0.000 0.479 580 P HA 0.127 nan 4.420 nan 0.000 0.276 580 P C -0.309 176.989 177.300 -0.003 0.000 1.243 580 P CA -0.037 63.062 63.100 -0.002 0.000 0.768 580 P CB 0.163 31.861 31.700 -0.002 0.000 0.856 581 I N 3.345 123.918 120.570 0.005 0.000 2.826 581 I HA -0.088 4.079 4.170 -0.004 0.000 0.295 581 I C 1.302 177.423 176.117 0.006 0.000 1.213 581 I CA 0.633 61.938 61.300 0.008 0.000 1.436 581 I CB 0.054 38.071 38.000 0.027 0.000 1.348 581 I HN 0.169 nan 8.210 nan 0.000 0.570 582 K N 4.541 124.939 120.400 -0.003 0.000 2.087 582 K HA 0.236 4.554 4.320 -0.004 0.000 0.255 582 K C -0.528 176.074 176.600 0.002 0.000 0.988 582 K CA -0.674 55.608 56.287 -0.010 0.000 0.915 582 K CB 0.908 33.390 32.500 -0.031 0.000 1.043 582 K HN 0.436 nan 8.250 nan 0.000 0.457 583 D N 0.520 120.921 120.400 0.001 0.000 2.359 583 D HA 0.035 4.673 4.640 -0.004 0.000 0.230 583 D C 1.014 177.314 176.300 0.000 0.000 1.118 583 D CA 0.070 54.078 54.000 0.013 0.000 0.844 583 D CB 1.129 41.938 40.800 0.015 0.000 1.059 583 D HN 0.411 nan 8.370 nan 0.000 0.493 584 S N 3.427 119.131 115.700 0.008 0.000 2.400 584 S HA -0.311 4.157 4.470 -0.004 0.000 0.234 584 S C 1.484 176.078 174.600 -0.010 0.000 1.049 584 S CA 2.077 60.264 58.200 -0.022 0.000 1.039 584 S CB -0.231 62.985 63.200 0.027 0.000 0.856 584 S HN 0.646 nan 8.310 nan 0.000 0.465 585 D N 0.957 121.366 120.400 0.015 0.000 2.218 585 D HA -0.084 4.554 4.640 -0.004 0.000 0.204 585 D C 1.620 177.923 176.300 0.006 0.000 0.976 585 D CA 1.676 55.685 54.000 0.016 0.000 0.853 585 D CB -0.335 40.480 40.800 0.025 0.000 0.939 585 D HN 0.888 nan 8.370 nan 0.000 0.481 586 N N -2.438 116.261 118.700 -0.001 0.000 2.166 586 N HA 0.062 4.800 4.740 -0.004 0.000 0.222 586 N C 0.085 175.586 175.510 -0.015 0.000 1.282 586 N CA 0.100 53.147 53.050 -0.005 0.000 0.890 586 N CB 0.184 38.671 38.487 0.001 0.000 1.114 586 N HN -0.040 nan 8.380 nan 0.000 0.494 587 N N -0.304 118.383 118.700 -0.023 0.000 2.984 587 N HA -0.144 4.594 4.740 -0.004 0.000 0.227 587 N C -1.010 174.485 175.510 -0.024 0.000 0.903 587 N CA 0.850 53.880 53.050 -0.033 0.000 0.995 587 N CB -0.764 37.699 38.487 -0.040 0.000 1.065 587 N HN 0.349 nan 8.380 nan 0.000 0.585 588 K N 0.735 121.126 120.400 -0.015 0.000 2.179 588 K HA 0.671 4.988 4.320 -0.004 0.000 0.238 588 K C 0.347 176.942 176.600 -0.008 0.000 1.033 588 K CA -0.084 56.197 56.287 -0.011 0.000 0.926 588 K CB 0.441 32.938 32.500 -0.006 0.000 1.151 588 K HN 0.150 nan 8.250 nan 0.000 0.492 589 A N 0.836 123.653 122.820 -0.005 0.000 2.488 589 A HA 0.358 4.676 4.320 -0.004 0.000 0.249 589 A C -0.025 177.562 177.584 0.004 0.000 1.083 589 A CA -0.174 51.863 52.037 -0.001 0.000 0.768 589 A CB -0.184 18.815 19.000 -0.002 0.000 1.017 589 A HN 0.670 nan 8.150 nan 0.000 0.496 590 A N 3.337 126.163 122.820 0.010 0.000 2.462 590 A HA 0.524 4.842 4.320 -0.004 0.000 0.243 590 A C 0.845 178.438 177.584 0.016 0.000 1.076 590 A CA 0.270 52.317 52.037 0.017 0.000 0.773 590 A CB -0.130 18.886 19.000 0.028 0.000 1.010 590 A HN 0.859 nan 8.150 nan 0.000 0.493 591 T N 3.052 117.614 114.554 0.014 0.000 2.912 591 T HA 0.422 4.770 4.350 -0.004 0.000 0.280 591 T C -1.706 173.002 174.700 0.013 0.000 0.989 591 T CA -0.917 61.189 62.100 0.010 0.000 0.995 591 T CB 1.099 69.969 68.868 0.004 0.000 1.077 591 T HN 0.439 nan 8.240 nan 0.000 0.531 592 P HA 0.042 nan 4.420 nan 0.000 0.218 592 P C 1.155 178.457 177.300 0.003 0.000 1.148 592 P CA 0.903 64.009 63.100 0.011 0.000 0.822 592 P CB -0.038 31.666 31.700 0.006 0.000 0.784 593 L N -1.150 120.069 121.223 -0.007 0.000 2.622 593 L HA -0.043 4.295 4.340 -0.004 0.000 0.233 593 L C 1.144 178.012 176.870 -0.003 0.000 1.156 593 L CA 0.920 55.751 54.840 -0.016 0.000 0.866 593 L CB -0.562 41.481 42.059 -0.028 0.000 0.980 593 L HN 0.004 nan 8.230 nan 0.000 0.448 594 D N -0.296 120.110 120.400 0.010 0.000 2.626 594 D HA 0.068 4.706 4.640 -0.004 0.000 0.274 594 D C 1.692 178.012 176.300 0.032 0.000 1.045 594 D CA 0.769 54.782 54.000 0.021 0.000 0.925 594 D CB 0.453 41.267 40.800 0.024 0.000 1.260 594 D HN 0.381 nan 8.370 nan 0.000 0.490 595 M N -1.793 117.828 119.600 0.035 0.000 2.314 595 M HA 0.469 4.947 4.480 -0.004 0.000 0.383 595 M C 0.939 177.265 176.300 0.043 0.000 0.984 595 M CA -0.004 55.325 55.300 0.048 0.000 0.982 595 M CB 1.977 34.614 32.600 0.062 0.000 1.745 595 M HN -0.043 nan 8.290 nan 0.000 0.600 596 G N 2.230 111.050 108.800 0.033 0.000 2.611 596 G HA2 -0.402 3.556 3.960 -0.004 0.000 0.301 596 G HA3 -0.402 3.556 3.960 -0.004 0.000 0.301 596 G C 0.796 175.717 174.900 0.034 0.000 1.233 596 G CA 1.174 46.293 45.100 0.033 0.000 0.993 596 G HN 0.921 nan 8.290 nan 0.000 0.553 597 A N -0.325 122.515 122.820 0.033 0.000 2.066 597 A HA 0.539 4.856 4.320 -0.004 0.000 0.218 597 A C 2.198 179.808 177.584 0.044 0.000 1.157 597 A CA 2.521 54.579 52.037 0.035 0.000 0.670 597 A CB -0.641 18.374 19.000 0.025 0.000 0.804 597 A HN 2.875 nan 8.150 nan 0.000 0.453 598 G N -2.290 106.539 108.800 0.049 0.000 2.260 598 G HA2 0.181 4.139 3.960 -0.004 0.000 0.250 598 G HA3 0.181 4.139 3.960 -0.004 0.000 0.250 598 G C -0.759 174.196 174.900 0.092 0.000 1.340 598 G CA -0.196 44.948 45.100 0.073 0.000 1.056 598 G HN 0.675 nan 8.290 nan 0.000 0.471 599 H N -0.062 119.015 119.070 0.011 0.000 2.580 599 H HA 0.566 5.120 4.556 -0.004 0.000 0.322 599 H C 0.957 176.276 175.328 -0.014 0.000 1.082 599 H CA 0.186 56.235 56.048 0.001 0.000 1.383 599 H CB 1.073 30.827 29.762 -0.014 0.000 1.450 599 H HN 0.474 nan 8.280 nan 0.000 0.505 600 V N 4.530 124.176 119.914 -0.447 0.000 2.814 600 V HA -0.050 4.067 4.120 -0.004 0.000 0.307 600 V C 0.577 176.565 176.094 -0.177 0.000 1.089 600 V CA 0.697 62.839 62.300 -0.264 0.000 1.212 600 V CB 0.470 32.135 31.823 -0.263 0.000 0.912 600 V HN 0.850 nan 8.190 nan 0.000 0.497 601 D N 5.674 126.034 120.400 -0.067 0.000 2.468 601 D HA 0.294 4.931 4.640 -0.004 0.000 0.272 601 D C -1.543 174.747 176.300 -0.018 0.000 1.221 601 D CA -1.764 52.214 54.000 -0.038 0.000 0.860 601 D CB 1.768 42.563 40.800 -0.008 0.000 1.190 601 D HN 0.212 nan 8.370 nan 0.000 0.509 602 P HA -0.200 nan 4.420 nan 0.000 0.214 602 P C 1.204 178.512 177.300 0.013 0.000 1.172 602 P CA 1.102 64.202 63.100 -0.000 0.000 0.925 602 P CB 0.409 32.095 31.700 -0.024 0.000 0.793 603 N N -0.475 118.215 118.700 -0.017 0.000 2.137 603 N HA -0.162 4.575 4.740 -0.004 0.000 0.190 603 N C 1.938 177.466 175.510 0.030 0.000 1.017 603 N CA 1.125 54.172 53.050 -0.005 0.000 0.859 603 N CB -0.556 37.910 38.487 -0.036 0.000 1.002 603 N HN 0.286 nan 8.380 nan 0.000 0.428 604 R N 0.559 121.079 120.500 0.034 0.000 2.073 604 R HA 0.112 4.450 4.340 -0.004 0.000 0.229 604 R C 2.151 178.521 176.300 0.116 0.000 1.120 604 R CA 0.979 57.117 56.100 0.064 0.000 0.967 604 R CB -0.318 30.013 30.300 0.051 0.000 0.862 604 R HN 0.162 nan 8.270 nan 0.000 0.436 605 A N 1.354 124.242 122.820 0.113 0.000 2.084 605 A HA -0.172 4.146 4.320 -0.004 0.000 0.221 605 A C 2.008 179.736 177.584 0.240 0.000 1.161 605 A CA 1.035 53.173 52.037 0.168 0.000 0.653 605 A CB -0.416 18.666 19.000 0.137 0.000 0.802 605 A HN 0.263 nan 8.150 nan 0.000 0.457 606 L N -0.898 120.434 121.223 0.181 0.000 2.275 606 L HA 0.016 4.354 4.340 -0.004 0.000 0.215 606 L C 0.251 177.312 176.870 0.318 0.000 1.119 606 L CA 1.803 56.761 54.840 0.196 0.000 0.790 606 L CB 0.087 42.197 42.059 0.084 0.000 0.919 606 L HN 0.347 nan 8.230 nan 0.000 0.443 607 D N -1.091 119.480 120.400 0.285 0.000 2.714 607 D HA 0.193 4.831 4.640 -0.004 0.000 0.264 607 D C -2.101 174.412 176.300 0.354 0.000 1.231 607 D CA -0.965 53.227 54.000 0.320 0.000 0.802 607 D CB 1.000 41.955 40.800 0.258 0.000 1.319 607 D HN 0.116 nan 8.370 nan 0.000 0.528 608 P HA 0.133 nan 4.420 nan 0.000 0.236 608 P C 1.159 178.525 177.300 0.110 0.000 1.177 608 P CA 1.135 64.362 63.100 0.212 0.000 0.773 608 P CB 0.771 32.541 31.700 0.117 0.000 0.878 609 G N 0.294 109.022 108.800 -0.120 0.000 3.078 609 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.227 609 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.227 609 G C -0.015 174.613 174.900 -0.454 0.000 1.306 609 G CA 0.420 45.151 45.100 -0.615 0.000 0.841 609 G HN 0.359 nan 8.290 nan 0.000 0.530 610 L N 0.420 121.402 121.223 -0.401 0.000 2.333 610 L HA 0.808 5.146 4.340 -0.004 0.000 0.263 610 L C -0.076 176.543 176.870 -0.418 0.000 1.014 610 L CA -1.176 53.350 54.840 -0.523 0.000 0.820 610 L CB 2.502 44.141 42.059 -0.701 0.000 1.352 610 L HN 0.663 nan 8.230 nan 0.000 0.421 611 V N -1.819 117.802 119.914 -0.490 0.000 2.888 611 V HA 0.443 4.560 4.120 -0.004 0.000 0.309 611 V C -1.426 174.415 176.094 -0.422 0.000 1.114 611 V CA -0.787 61.267 62.300 -0.410 0.000 0.940 611 V CB 1.605 33.103 31.823 -0.542 0.000 1.021 611 V HN 0.534 nan 8.190 nan 0.000 0.426 612 Y N 2.408 122.563 120.300 -0.242 0.000 2.627 612 Y HA 0.462 5.010 4.550 -0.004 0.000 0.347 612 Y C 0.709 176.484 175.900 -0.208 0.000 1.099 612 Y CA 0.134 58.111 58.100 -0.205 0.000 1.408 612 Y CB 0.276 38.620 38.460 -0.194 0.000 1.247 612 Y HN 0.804 nan 8.280 nan 0.000 0.506 613 D N 1.886 122.215 120.400 -0.119 0.000 2.387 613 D HA 0.731 5.368 4.640 -0.004 0.000 0.251 613 D C -0.628 175.634 176.300 -0.064 0.000 1.141 613 D CA -0.088 53.842 54.000 -0.116 0.000 0.987 613 D CB 1.455 42.158 40.800 -0.161 0.000 1.116 613 D HN 0.533 nan 8.370 nan 0.000 0.491 614 A N -0.034 122.763 122.820 -0.038 0.000 2.610 614 A HA 0.651 4.969 4.320 -0.004 0.000 0.291 614 A C -0.659 176.940 177.584 0.025 0.000 1.086 614 A CA -0.470 51.543 52.037 -0.039 0.000 0.677 614 A CB 1.238 20.183 19.000 -0.091 0.000 1.278 614 A HN 0.560 nan 8.150 nan 0.000 0.414 615 T N -1.839 112.723 114.554 0.012 0.000 2.916 615 T HA 0.715 5.063 4.350 -0.004 0.000 0.292 615 T C -2.415 172.371 174.700 0.143 0.000 1.064 615 T CA -1.797 60.344 62.100 0.068 0.000 1.011 615 T CB 1.680 70.564 68.868 0.027 0.000 1.152 615 T HN 0.172 nan 8.240 nan 0.000 0.510 616 P HA -0.179 nan 4.420 nan 0.000 0.216 616 P C 1.653 179.026 177.300 0.120 0.000 1.157 616 P CA 1.280 64.447 63.100 0.111 0.000 0.880 616 P CB 0.078 31.793 31.700 0.026 0.000 0.791 617 Q N 0.009 119.858 119.800 0.081 0.000 2.181 617 Q HA -0.198 4.140 4.340 -0.004 0.000 0.205 617 Q C 1.658 177.698 176.000 0.066 0.000 0.980 617 Q CA 1.790 57.640 55.803 0.078 0.000 0.862 617 Q CB -1.201 27.567 28.738 0.051 0.000 0.905 617 Q HN 0.217 nan 8.270 nan 0.000 0.429 618 D N -1.165 119.239 120.400 0.007 0.000 2.144 618 D HA -0.158 4.480 4.640 -0.004 0.000 0.199 618 D C 1.392 177.624 176.300 -0.113 0.000 0.984 618 D CA 1.126 55.068 54.000 -0.096 0.000 0.834 618 D CB -0.148 40.517 40.800 -0.226 0.000 0.955 618 D HN 0.440 nan 8.370 nan 0.000 0.465 619 Y N 0.450 120.778 120.300 0.046 0.000 2.337 619 Y HA -0.089 4.459 4.550 -0.004 0.000 0.293 619 Y C 2.480 178.498 175.900 0.197 0.000 1.123 619 Y CA 0.113 58.258 58.100 0.076 0.000 1.201 619 Y CB -0.208 38.159 38.460 -0.156 0.000 1.011 619 Y HN -0.192 nan 8.280 nan 0.000 0.545 620 V N 0.539 120.649 119.914 0.327 0.000 2.261 620 V HA -0.321 3.797 4.120 -0.004 0.000 0.246 620 V C 1.866 178.137 176.094 0.295 0.000 1.047 620 V CA 2.060 64.577 62.300 0.363 0.000 1.015 620 V CB -0.617 31.381 31.823 0.291 0.000 0.642 620 V HN 0.466 nan 8.190 nan 0.000 0.446 621 N N 0.168 118.981 118.700 0.188 0.000 2.149 621 N HA -0.162 4.576 4.740 -0.004 0.000 0.188 621 N C 1.778 177.374 175.510 0.144 0.000 1.019 621 N CA 1.384 54.515 53.050 0.135 0.000 0.857 621 N CB -0.455 38.076 38.487 0.072 0.000 0.997 621 N HN 0.455 nan 8.380 nan 0.000 0.426 622 L N 0.250 121.567 121.223 0.158 0.000 2.072 622 L HA -0.070 4.267 4.340 -0.004 0.000 0.205 622 L C 2.107 179.106 176.870 0.214 0.000 1.079 622 L CA 0.761 55.696 54.840 0.157 0.000 0.752 622 L CB -0.193 41.957 42.059 0.152 0.000 0.906 622 L HN 0.064 nan 8.230 nan 0.000 0.436 623 L N -0.020 121.386 121.223 0.305 0.000 2.012 623 L HA -0.277 4.061 4.340 -0.004 0.000 0.210 623 L C 2.589 179.663 176.870 0.340 0.000 1.073 623 L CA 1.997 57.020 54.840 0.305 0.000 0.748 623 L CB -1.022 41.128 42.059 0.151 0.000 0.891 623 L HN 0.330 nan 8.230 nan 0.000 0.431 624 c N -0.374 118.460 118.600 0.389 0.000 2.413 624 c HA -0.169 4.399 4.570 -0.004 0.000 0.277 624 c C 3.221 177.390 174.090 0.132 0.000 1.265 624 c CA 1.263 57.767 56.329 0.291 0.000 1.752 624 c CB -1.245 41.361 42.510 0.160 0.000 1.998 624 c HN 0.838 nan 8.230 nan 0.000 0.489 625 S N 0.643 116.406 115.700 0.105 0.000 2.440 625 S HA -0.120 4.348 4.470 -0.004 0.000 0.238 625 S C 1.394 175.995 174.600 0.002 0.000 1.010 625 S CA 1.253 59.488 58.200 0.057 0.000 0.972 625 S CB -0.544 62.705 63.200 0.082 0.000 0.774 625 S HN 0.453 nan 8.310 nan 0.000 0.501 626 L N 1.583 122.768 121.223 -0.064 0.000 2.362 626 L HA 0.138 4.475 4.340 -0.004 0.000 0.219 626 L C 0.535 177.107 176.870 -0.496 0.000 1.134 626 L CA 0.485 55.128 54.840 -0.330 0.000 0.807 626 L CB -1.477 40.211 42.059 -0.620 0.000 0.927 626 L HN 0.259 nan 8.230 nan 0.000 0.447 627 N N -0.611 117.945 118.700 -0.240 0.000 2.714 627 N HA -0.232 4.506 4.740 -0.004 0.000 0.253 627 N C -0.251 175.199 175.510 -0.101 0.000 1.024 627 N CA 0.686 53.670 53.050 -0.110 0.000 0.726 627 N CB -1.582 36.872 38.487 -0.055 0.000 0.908 627 N HN 0.241 nan 8.380 nan 0.000 0.542 628 F N -0.197 119.852 119.950 0.165 0.000 2.362 628 F HA 0.296 4.821 4.527 -0.004 0.000 0.311 628 F C 1.951 177.774 175.800 0.038 0.000 1.161 628 F CA -0.612 57.446 58.000 0.096 0.000 1.085 628 F CB 0.371 39.432 39.000 0.102 0.000 1.311 628 F HN 0.014 nan 8.300 nan 0.000 0.524 629 T N -2.227 112.428 114.554 0.167 0.000 2.860 629 T HA 0.076 4.424 4.350 -0.004 0.000 0.299 629 T C 0.824 175.494 174.700 -0.050 0.000 1.045 629 T CA -0.444 61.676 62.100 0.033 0.000 1.071 629 T CB 0.946 69.791 68.868 -0.040 0.000 0.985 629 T HN 0.795 nan 8.240 nan 0.000 0.537 630 E N 0.352 120.446 120.200 -0.177 0.000 2.268 630 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 630 E C 1.758 178.215 176.600 -0.239 0.000 0.995 630 E CA 1.060 57.141 56.400 -0.532 0.000 0.836 630 E CB -0.108 29.301 29.700 -0.485 0.000 0.763 630 E HN 0.899 nan 8.360 nan 0.000 0.491 631 E N 1.317 121.435 120.200 -0.138 0.000 2.051 631 E HA -0.186 4.162 4.350 -0.004 0.000 0.189 631 E C 2.196 178.719 176.600 -0.128 0.000 0.979 631 E CA 0.823 57.158 56.400 -0.107 0.000 0.803 631 E CB 0.090 29.731 29.700 -0.098 0.000 0.761 631 E HN 0.326 nan 8.360 nan 0.000 0.451 632 Q N -0.131 119.553 119.800 -0.194 0.000 2.061 632 Q HA -0.206 4.132 4.340 -0.004 0.000 0.204 632 Q C 2.061 177.968 176.000 -0.155 0.000 0.984 632 Q CA 1.847 57.460 55.803 -0.316 0.000 0.846 632 Q CB -0.354 28.005 28.738 -0.632 0.000 0.902 632 Q HN 0.330 nan 8.270 nan 0.000 0.421 633 F N 1.857 121.700 119.950 -0.179 0.000 2.065 633 F HA -0.291 4.234 4.527 -0.004 0.000 0.298 633 F C 1.992 177.678 175.800 -0.189 0.000 1.112 633 F CA 1.519 59.443 58.000 -0.127 0.000 1.212 633 F CB 0.067 38.936 39.000 -0.219 0.000 0.975 633 F HN -0.129 nan 8.300 nan 0.000 0.476 634 K N -0.073 120.353 120.400 0.044 0.000 2.147 634 K HA -0.099 4.219 4.320 -0.004 0.000 0.205 634 K C 2.011 178.518 176.600 -0.155 0.000 1.049 634 K CA 1.590 57.854 56.287 -0.037 0.000 0.936 634 K CB -1.078 31.432 32.500 0.017 0.000 0.722 634 K HN 0.323 nan 8.250 nan 0.000 0.446 635 T N 1.828 116.292 114.554 -0.151 0.000 2.759 635 T HA -0.085 4.262 4.350 -0.004 0.000 0.269 635 T C 1.980 176.559 174.700 -0.201 0.000 1.042 635 T CA 1.129 63.144 62.100 -0.141 0.000 1.140 635 T CB -0.052 68.756 68.868 -0.100 0.000 0.864 635 T HN 0.164 nan 8.240 nan 0.000 0.455 636 I N 0.434 120.812 120.570 -0.320 0.000 2.429 636 I HA 0.103 4.271 4.170 -0.004 0.000 0.247 636 I C 2.610 178.327 176.117 -0.667 0.000 1.099 636 I CA 0.663 61.695 61.300 -0.446 0.000 1.422 636 I CB -0.238 37.459 38.000 -0.506 0.000 1.112 636 I HN 0.110 nan 8.210 nan 0.000 0.430 637 A N 0.964 123.292 122.820 -0.820 0.000 2.251 637 A HA 0.020 4.338 4.320 -0.004 0.000 0.209 637 A C 1.614 179.016 177.584 -0.304 0.000 1.187 637 A CA -0.104 51.472 52.037 -0.770 0.000 0.823 637 A CB -0.352 18.110 19.000 -0.896 0.000 0.846 637 A HN 0.353 nan 8.150 nan 0.000 0.486 638 R N 0.413 120.771 120.500 -0.238 0.000 3.440 638 R HA -0.326 4.011 4.340 -0.004 0.000 0.591 638 R C 1.137 177.404 176.300 -0.055 0.000 0.249 638 R CA 2.415 58.445 56.100 -0.116 0.000 1.105 638 R CB -2.203 28.042 30.300 -0.092 0.000 0.666 638 R HN 1.009 nan 8.270 nan 0.000 0.426 639 S N -0.323 115.359 115.700 -0.031 0.000 2.754 639 S HA 0.232 4.700 4.470 -0.004 0.000 0.247 639 S C 1.067 175.680 174.600 0.022 0.000 1.031 639 S CA 0.139 58.340 58.200 0.003 0.000 1.014 639 S CB 0.731 63.931 63.200 -0.001 0.000 0.918 639 S HN 0.628 nan 8.310 nan 0.000 0.519 640 S N 0.590 116.309 115.700 0.032 0.000 2.501 640 S HA 0.670 5.138 4.470 -0.004 0.000 0.220 640 S C 0.682 175.343 174.600 0.102 0.000 0.997 640 S CA 0.206 58.446 58.200 0.066 0.000 0.919 640 S CB 0.057 63.320 63.200 0.106 0.000 0.778 640 S HN 1.084 nan 8.310 nan 0.000 0.523 641 A N 0.997 123.886 122.820 0.115 0.000 2.599 641 A HA 0.734 5.052 4.320 -0.004 0.000 0.290 641 A C -0.834 176.878 177.584 0.215 0.000 1.101 641 A CA -0.398 51.741 52.037 0.170 0.000 0.674 641 A CB 0.912 20.058 19.000 0.243 0.000 1.277 641 A HN 0.764 nan 8.150 nan 0.000 0.419 642 S N 0.055 115.891 115.700 0.225 0.000 2.513 642 S HA 0.639 5.107 4.470 -0.004 0.000 0.299 642 S C -0.147 174.557 174.600 0.172 0.000 1.087 642 S CA -0.524 57.801 58.200 0.209 0.000 1.012 642 S CB 0.990 64.255 63.200 0.108 0.000 1.044 642 S HN 1.032 nan 8.310 nan 0.000 0.485 646 S N 0.003 115.663 115.700 -0.067 0.000 2.578 646 S HA 0.282 4.749 4.470 -0.004 0.000 0.231 646 S C 0.103 174.679 174.600 -0.040 0.000 0.994 646 S CA -0.069 58.088 58.200 -0.072 0.000 0.956 646 S CB -0.155 63.008 63.200 -0.062 0.000 0.870 646 S HN 0.642 nan 8.310 nan 0.000 0.494 647 N N 2.950 121.639 118.700 -0.018 0.000 2.813 647 N HA 0.400 5.138 4.740 -0.004 0.000 0.282 647 N C -3.120 172.398 175.510 0.013 0.000 1.748 647 N CA -1.293 51.756 53.050 -0.002 0.000 0.860 647 N CB 0.856 39.346 38.487 0.004 0.000 1.204 647 N HN 0.242 nan 8.380 nan 0.000 0.490 648 P HA 0.010 nan 4.420 nan 0.000 0.267 648 P C -0.198 177.124 177.300 0.036 0.000 1.195 648 P CA 0.415 63.534 63.100 0.030 0.000 0.773 648 P CB 0.640 32.350 31.700 0.017 0.000 0.837 649 S N 0.474 116.206 115.700 0.052 0.000 2.590 649 S HA 0.525 4.993 4.470 -0.004 0.000 0.286 649 S C 0.029 174.670 174.600 0.069 0.000 1.147 649 S CA -0.010 58.220 58.200 0.050 0.000 0.963 649 S CB 0.347 63.568 63.200 0.035 0.000 1.124 649 S HN 0.373 nan 8.310 nan 0.000 0.458 650 A N 2.979 125.849 122.820 0.084 0.000 2.197 650 A HA 0.322 4.640 4.320 -0.004 0.000 0.210 650 A C 0.685 178.346 177.584 0.127 0.000 1.180 650 A CA 0.228 52.338 52.037 0.121 0.000 0.846 650 A CB -0.056 19.033 19.000 0.148 0.000 0.884 650 A HN 0.672 nan 8.150 nan 0.000 0.487 651 D N 1.681 122.144 120.400 0.104 0.000 2.688 651 D HA 0.124 4.761 4.640 -0.004 0.000 0.228 651 D C -0.177 176.166 176.300 0.071 0.000 1.116 651 D CA -0.116 53.956 54.000 0.120 0.000 1.023 651 D CB -0.330 40.541 40.800 0.118 0.000 1.100 651 D HN 0.174 nan 8.370 nan 0.000 0.487 652 L N 2.469 123.721 121.223 0.049 0.000 2.455 652 L HA 0.118 4.455 4.340 -0.004 0.000 0.272 652 L C 0.327 177.207 176.870 0.016 0.000 1.174 652 L CA 0.047 54.883 54.840 -0.007 0.000 0.869 652 L CB 0.432 42.472 42.059 -0.033 0.000 1.130 652 L HN 0.165 nan 8.230 nan 0.000 0.474 653 N N 4.650 123.342 118.700 -0.012 0.000 2.543 653 N HA -0.029 4.709 4.740 -0.004 0.000 0.289 653 N C -1.113 174.407 175.510 0.016 0.000 1.223 653 N CA 0.300 53.356 53.050 0.010 0.000 1.080 653 N CB -0.564 37.925 38.487 0.003 0.000 1.450 653 N HN 0.428 nan 8.380 nan 0.000 0.501 654 Y N 2.698 122.861 120.300 -0.229 0.000 2.457 654 Y HA 0.440 4.988 4.550 -0.004 0.000 0.333 654 Y C -1.623 173.899 175.900 -0.629 0.000 1.119 654 Y CA -2.136 55.775 58.100 -0.315 0.000 1.143 654 Y CB 1.806 40.095 38.460 -0.285 0.000 1.230 654 Y HN 0.398 nan 8.280 nan 0.000 0.469 655 P HA 0.092 nan 4.420 nan 0.000 0.253 655 P C -1.100 175.840 177.300 -0.600 0.000 1.508 655 P CA 0.428 62.986 63.100 -0.904 0.000 0.883 655 P CB -0.049 31.321 31.700 -0.551 0.000 1.519 656 S N -0.962 114.388 115.700 -0.582 0.000 2.588 656 S HA 0.712 5.180 4.470 -0.004 0.000 0.269 656 S C -1.418 172.744 174.600 -0.731 0.000 1.157 656 S CA -0.750 57.201 58.200 -0.414 0.000 0.824 656 S CB 0.860 64.020 63.200 -0.068 0.000 1.126 656 S HN -0.131 nan 8.310 nan 0.000 0.464 657 F N 0.670 120.507 119.950 -0.188 0.000 2.565 657 F HA 0.746 5.271 4.527 -0.003 0.000 0.313 657 F C -0.243 175.356 175.800 -0.335 0.000 1.091 657 F CA -0.870 56.889 58.000 -0.401 0.000 0.915 657 F CB 1.891 40.597 39.000 -0.490 0.000 1.208 657 F HN 0.765 nan 8.300 nan 0.000 0.453 658 I N 1.984 122.412 120.570 -0.237 0.000 2.533 658 I HA 0.803 4.971 4.170 -0.004 0.000 0.290 658 I C -1.372 174.701 176.117 -0.073 0.000 1.056 658 I CA -0.713 60.503 61.300 -0.140 0.000 1.057 658 I CB 1.612 39.536 38.000 -0.126 0.000 1.240 658 I HN 0.729 nan 8.210 nan 0.000 0.423 659 A N 8.562 131.338 122.820 -0.072 0.000 2.277 659 A HA 0.672 4.990 4.320 -0.004 0.000 0.318 659 A C -1.039 176.523 177.584 -0.038 0.000 1.339 659 A CA -0.510 51.493 52.037 -0.055 0.000 0.875 659 A CB 0.443 19.131 19.000 -0.520 0.000 1.158 659 A HN 0.686 nan 8.150 nan 0.000 0.514 660 L N 2.511 123.822 121.223 0.145 0.000 2.357 660 L HA 0.635 4.973 4.340 -0.004 0.000 0.273 660 L C -0.532 176.543 176.870 0.342 0.000 1.080 660 L CA -0.822 54.085 54.840 0.112 0.000 0.803 660 L CB 1.152 43.212 42.059 0.003 0.000 1.174 660 L HN 0.781 nan 8.230 nan 0.000 0.443 661 Y N 0.029 120.460 120.300 0.219 0.000 2.330 661 Y HA 0.462 5.010 4.550 -0.003 0.000 0.324 661 Y C -0.184 175.826 175.900 0.185 0.000 1.093 661 Y CA -1.094 57.153 58.100 0.245 0.000 1.103 661 Y CB 1.083 39.751 38.460 0.347 0.000 1.183 661 Y HN 0.520 nan 8.280 nan 0.000 0.433 662 S N 4.060 119.896 115.700 0.226 0.000 2.554 662 S HA 0.072 4.540 4.470 -0.004 0.000 0.290 662 S C 0.808 175.586 174.600 0.297 0.000 1.309 662 S CA 0.175 58.465 58.200 0.150 0.000 1.047 662 S CB 0.166 63.421 63.200 0.092 0.000 0.828 662 S HN 1.006 nan 8.310 nan 0.000 0.509 663 I N 0.962 121.651 120.570 0.200 0.000 3.936 663 I HA 0.463 4.631 4.170 -0.004 0.000 0.330 663 I C -0.328 175.827 176.117 0.063 0.000 1.509 663 I CA -0.127 61.362 61.300 0.316 0.000 1.126 663 I CB -0.771 37.412 38.000 0.306 0.000 1.115 663 I HN 0.546 nan 8.210 nan 0.000 0.424 664 E N 2.253 122.439 120.200 -0.022 0.000 2.014 664 E HA 0.550 4.898 4.350 -0.004 0.000 0.275 664 E C 0.695 177.199 176.600 -0.160 0.000 0.997 664 E CA 0.217 56.576 56.400 -0.069 0.000 0.804 664 E CB 0.833 30.515 29.700 -0.029 0.000 1.090 664 E HN 0.600 nan 8.360 nan 0.000 0.401 665 G N 4.002 112.669 108.800 -0.222 0.000 2.513 665 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.227 665 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.227 665 G C -0.514 174.110 174.900 -0.460 0.000 1.176 665 G CA -0.871 44.080 45.100 -0.248 0.000 0.967 665 G HN 0.483 nan 8.290 nan 0.000 0.587 666 N N 0.743 119.236 118.700 -0.345 0.000 2.499 666 N HA 0.601 5.338 4.740 -0.004 0.000 0.281 666 N C -0.476 174.803 175.510 -0.385 0.000 1.098 666 N CA 0.031 52.877 53.050 -0.340 0.000 0.979 666 N CB 0.525 38.930 38.487 -0.136 0.000 1.121 666 N HN 0.336 nan 8.380 nan 0.000 0.466 667 F N -0.010 119.940 119.950 0.000 0.000 2.394 667 F HA 0.353 4.878 4.527 -0.003 0.000 0.340 667 F C 1.310 177.082 175.800 -0.046 0.000 1.105 667 F CA -0.392 57.596 58.000 -0.020 0.000 1.124 667 F CB 1.482 40.457 39.000 -0.042 0.000 1.145 667 F HN 0.129 nan 8.300 nan 0.000 0.505 668 T N 4.981 119.597 114.554 0.104 0.000 3.071 668 T HA 0.227 4.574 4.350 -0.004 0.000 0.311 668 T C -1.004 173.666 174.700 -0.050 0.000 1.042 668 T CA -0.774 61.335 62.100 0.015 0.000 1.028 668 T CB 0.710 69.574 68.868 -0.007 0.000 1.068 668 T HN 0.593 nan 8.240 nan 0.000 0.451 669 L N 6.356 127.538 121.223 -0.070 0.000 2.906 669 L HA 0.010 4.348 4.340 -0.004 0.000 0.292 669 L C -0.904 175.857 176.870 -0.181 0.000 1.130 669 L CA 1.398 56.163 54.840 -0.125 0.000 0.940 669 L CB -1.173 40.839 42.059 -0.080 0.000 1.336 669 L HN 0.671 nan 8.230 nan 0.000 0.469 670 L N 5.034 126.044 121.223 -0.356 0.000 2.365 670 L HA 0.576 4.914 4.340 -0.004 0.000 0.267 670 L C 0.056 176.706 176.870 -0.368 0.000 1.033 670 L CA -0.649 53.946 54.840 -0.408 0.000 0.802 670 L CB 1.729 43.418 42.059 -0.617 0.000 1.267 670 L HN 0.639 nan 8.230 nan 0.000 0.457 671 E N 1.188 121.269 120.200 -0.199 0.000 2.290 671 E HA 0.410 4.757 4.350 -0.004 0.000 0.274 671 E C -1.594 174.996 176.600 -0.017 0.000 0.889 671 E CA -0.600 55.759 56.400 -0.068 0.000 0.760 671 E CB 2.352 32.021 29.700 -0.052 0.000 1.206 671 E HN 0.447 nan 8.360 nan 0.000 0.419 672 Q N 2.715 122.529 119.800 0.024 0.000 2.359 672 Q HA 0.461 4.799 4.340 -0.004 0.000 0.274 672 Q C -1.821 173.952 176.000 -0.378 0.000 1.074 672 Q CA -0.659 55.043 55.803 -0.168 0.000 0.810 672 Q CB 1.812 30.505 28.738 -0.076 0.000 1.342 672 Q HN 0.389 nan 8.270 nan 0.000 0.427 673 K N 2.822 122.892 120.400 -0.549 0.000 2.426 673 K HA 0.518 4.836 4.320 -0.004 0.000 0.254 673 K C -1.371 174.898 176.600 -0.551 0.000 0.936 673 K CA -0.505 55.534 56.287 -0.414 0.000 0.801 673 K CB 1.309 33.717 32.500 -0.153 0.000 1.139 673 K HN 0.456 nan 8.250 nan 0.000 0.424 674 F N 1.939 121.972 119.950 0.139 0.000 2.467 674 F HA 0.380 4.904 4.527 -0.004 0.000 0.336 674 F C 0.258 176.140 175.800 0.135 0.000 1.123 674 F CA -0.908 57.205 58.000 0.187 0.000 0.964 674 F CB 1.541 40.771 39.000 0.383 0.000 1.136 674 F HN 0.191 nan 8.300 nan 0.000 0.447 675 K N 4.156 124.688 120.400 0.219 0.000 2.211 675 K HA 0.544 4.862 4.320 -0.004 0.000 0.275 675 K C -0.596 176.003 176.600 -0.000 0.000 1.024 675 K CA -0.660 55.664 56.287 0.062 0.000 0.887 675 K CB 0.664 33.185 32.500 0.035 0.000 1.084 675 K HN 0.573 nan 8.250 nan 0.000 0.463 676 R N 2.026 122.392 120.500 -0.224 0.000 2.750 676 R HA 0.417 4.754 4.340 -0.004 0.000 0.281 676 R C -0.984 175.163 176.300 -0.256 0.000 0.972 676 R CA -0.770 55.200 56.100 -0.216 0.000 0.912 676 R CB 2.175 32.351 30.300 -0.206 0.000 1.187 676 R HN 0.631 nan 8.270 nan 0.000 0.464 677 T N 0.794 115.278 114.554 -0.116 0.000 2.812 677 T HA 0.364 4.712 4.350 -0.004 0.000 0.282 677 T C -0.927 173.620 174.700 -0.254 0.000 0.990 677 T CA -0.541 61.472 62.100 -0.145 0.000 0.960 677 T CB 1.962 70.772 68.868 -0.096 0.000 0.948 677 T HN 0.217 nan 8.240 nan 0.000 0.438 678 V N 3.827 123.560 119.914 -0.301 0.000 2.487 678 V HA 0.714 4.832 4.120 -0.004 0.000 0.298 678 V C -0.027 175.906 176.094 -0.269 0.000 1.028 678 V CA -0.368 61.644 62.300 -0.479 0.000 0.860 678 V CB 1.756 33.179 31.823 -0.666 0.000 0.991 678 V HN 0.985 nan 8.190 nan 0.000 0.427 679 T N 4.544 118.903 114.554 -0.325 0.000 2.795 679 T HA 0.350 4.698 4.350 -0.004 0.000 0.282 679 T C -0.100 174.357 174.700 -0.405 0.000 0.980 679 T CA -0.545 61.404 62.100 -0.251 0.000 1.012 679 T CB 0.712 69.448 68.868 -0.221 0.000 0.936 679 T HN 0.816 nan 8.240 nan 0.000 0.457 680 N N 3.764 122.200 118.700 -0.439 0.000 2.420 680 N HA 0.125 4.863 4.740 -0.004 0.000 0.262 680 N C 0.850 176.145 175.510 -0.359 0.000 1.144 680 N CA -0.333 52.344 53.050 -0.621 0.000 0.952 680 N CB 0.847 38.841 38.487 -0.822 0.000 1.081 680 N HN 0.551 nan 8.380 nan 0.000 0.480 681 V N 1.430 121.133 119.914 -0.352 0.000 3.542 681 V HA 0.505 4.623 4.120 -0.004 0.000 0.296 681 V C 1.202 177.222 176.094 -0.122 0.000 1.364 681 V CA -0.077 62.101 62.300 -0.204 0.000 1.118 681 V CB -0.524 31.160 31.823 -0.233 0.000 0.972 681 V HN 0.464 nan 8.190 nan 0.000 0.430 686 A N 0.863 123.779 122.820 0.160 0.000 2.549 686 A HA 0.982 5.299 4.320 -0.004 0.000 0.291 686 A C -0.468 177.262 177.584 0.244 0.000 1.034 686 A CA 0.197 52.302 52.037 0.113 0.000 0.655 686 A CB 0.452 19.458 19.000 0.011 0.000 1.299 686 A HN 2.538 nan 8.150 nan 0.000 0.427 687 T N -1.040 113.576 114.554 0.102 0.000 2.886 687 T HA 0.752 5.100 4.350 -0.004 0.000 0.292 687 T C -1.355 173.403 174.700 0.096 0.000 1.012 687 T CA -0.380 61.853 62.100 0.222 0.000 0.982 687 T CB 0.919 69.868 68.868 0.135 0.000 1.018 687 T HN 0.760 nan 8.240 nan 0.000 0.451 688 Y N 1.230 121.692 120.300 0.270 0.000 2.446 688 Y HA 0.641 5.189 4.550 -0.004 0.000 0.338 688 Y C 0.579 176.682 175.900 0.339 0.000 1.055 688 Y CA -1.125 57.169 58.100 0.323 0.000 1.101 688 Y CB 2.011 40.739 38.460 0.447 0.000 1.221 688 Y HN 0.571 nan 8.280 nan 0.000 0.460 689 K N 1.605 122.201 120.400 0.327 0.000 2.221 689 K HA 0.768 5.085 4.320 -0.004 0.000 0.258 689 K C -0.843 175.679 176.600 -0.130 0.000 0.944 689 K CA -0.982 55.377 56.287 0.119 0.000 0.823 689 K CB 1.860 34.386 32.500 0.042 0.000 1.113 689 K HN 0.743 nan 8.250 nan 0.000 0.431 690 A N 3.221 125.791 122.820 -0.415 0.000 2.354 690 A HA 0.149 4.467 4.320 -0.004 0.000 0.281 690 A C -0.317 176.996 177.584 -0.450 0.000 1.174 690 A CA -0.153 51.364 52.037 -0.865 0.000 0.828 690 A CB 0.104 18.410 19.000 -1.156 0.000 1.099 690 A HN 0.709 nan 8.150 nan 0.000 0.516 691 K N 2.787 122.964 120.400 -0.372 0.000 2.185 691 K HA 0.576 4.894 4.320 -0.004 0.000 0.269 691 K C -1.585 174.882 176.600 -0.221 0.000 0.987 691 K CA -0.557 55.599 56.287 -0.217 0.000 0.865 691 K CB 0.583 33.008 32.500 -0.124 0.000 1.090 691 K HN 0.476 nan 8.250 nan 0.000 0.450 692 L N 3.988 125.111 121.223 -0.166 0.000 2.362 692 L HA 0.431 4.769 4.340 -0.004 0.000 0.275 692 L C -0.600 176.217 176.870 -0.088 0.000 0.998 692 L CA -0.259 54.496 54.840 -0.142 0.000 0.820 692 L CB 1.631 43.604 42.059 -0.144 0.000 1.270 692 L HN 0.582 nan 8.230 nan 0.000 0.415 693 K N 2.671 123.028 120.400 -0.071 0.000 2.521 693 K HA 0.782 5.100 4.320 -0.004 0.000 0.248 693 K C -0.821 175.754 176.600 -0.041 0.000 0.978 693 K CA -0.460 55.799 56.287 -0.047 0.000 0.947 693 K CB 1.243 33.723 32.500 -0.033 0.000 1.165 693 K HN 0.747 nan 8.250 nan 0.000 0.445 694 A N 5.218 128.017 122.820 -0.035 0.000 2.401 694 A HA 0.392 4.710 4.320 -0.004 0.000 0.259 694 A C -2.310 175.263 177.584 -0.018 0.000 1.103 694 A CA -1.342 50.680 52.037 -0.026 0.000 0.789 694 A CB -0.100 18.890 19.000 -0.017 0.000 1.035 694 A HN 0.550 nan 8.150 nan 0.000 0.491 695 P HA -0.002 nan 4.420 nan 0.000 0.265 695 P C -0.055 177.240 177.300 -0.008 0.000 1.187 695 P CA 0.101 63.192 63.100 -0.015 0.000 0.766 695 P CB 0.369 32.054 31.700 -0.025 0.000 0.820 696 K N 2.947 123.341 120.400 -0.010 0.000 2.561 696 K HA -0.094 4.223 4.320 -0.004 0.000 0.280 696 K C 0.120 176.714 176.600 -0.009 0.000 0.975 696 K CA 0.332 56.613 56.287 -0.011 0.000 1.024 696 K CB -0.324 32.168 32.500 -0.014 0.000 0.883 696 K HN 0.425 nan 8.250 nan 0.000 0.496 697 N N 1.387 120.082 118.700 -0.009 0.000 2.696 697 N HA -0.209 4.528 4.740 -0.004 0.000 0.256 697 N C -1.669 173.851 175.510 0.016 0.000 1.031 697 N CA 1.477 54.522 53.050 -0.009 0.000 0.730 697 N CB -1.277 37.192 38.487 -0.030 0.000 0.894 697 N HN 0.714 nan 8.380 nan 0.000 0.544 698 S N -3.525 112.191 115.700 0.027 0.000 2.683 698 S HA 0.634 5.102 4.470 -0.004 0.000 0.278 698 S C -0.475 174.151 174.600 0.044 0.000 1.059 698 S CA -0.439 57.799 58.200 0.064 0.000 0.847 698 S CB 1.719 64.988 63.200 0.115 0.000 1.078 698 S HN 0.649 nan 8.310 nan 0.000 0.456 699 T N -0.461 114.126 114.554 0.056 0.000 2.908 699 T HA 0.842 5.190 4.350 -0.004 0.000 0.290 699 T C -0.139 174.587 174.700 0.043 0.000 1.034 699 T CA -0.670 61.450 62.100 0.033 0.000 1.010 699 T CB 1.157 70.038 68.868 0.021 0.000 1.068 699 T HN 1.753 nan 8.240 nan 0.000 0.481 700 I N -0.838 119.741 120.570 0.016 0.000 2.894 700 I HA 0.863 5.031 4.170 -0.004 0.000 0.302 700 I C -1.055 175.058 176.117 -0.007 0.000 1.188 700 I CA -1.045 60.262 61.300 0.011 0.000 1.014 700 I CB 2.584 40.573 38.000 -0.018 0.000 1.242 700 I HN 0.945 nan 8.210 nan 0.000 0.430 701 S N 3.749 119.452 115.700 0.004 0.000 2.536 701 S HA 0.753 5.221 4.470 -0.004 0.000 0.271 701 S C -1.215 173.403 174.600 0.030 0.000 1.134 701 S CA -0.685 57.515 58.200 0.001 0.000 0.897 701 S CB 1.798 65.006 63.200 0.013 0.000 1.094 701 S HN 0.890 nan 8.310 nan 0.000 0.473 702 V N 0.884 120.809 119.914 0.018 0.000 3.103 702 V HA 0.976 5.094 4.120 -0.004 0.000 0.318 702 V C -0.740 175.431 176.094 0.127 0.000 1.114 702 V CA -0.129 62.230 62.300 0.099 0.000 1.020 702 V CB 2.109 33.928 31.823 -0.007 0.000 1.085 702 V HN 1.402 nan 8.190 nan 0.000 0.446 703 S N 4.016 119.856 115.700 0.232 0.000 2.582 703 S HA 0.520 4.988 4.470 -0.004 0.000 0.296 703 S C -3.026 171.728 174.600 0.256 0.000 1.118 703 S CA -0.693 57.622 58.200 0.191 0.000 0.947 703 S CB 1.827 65.105 63.200 0.129 0.000 1.131 703 S HN 0.638 nan 8.310 nan 0.000 0.453 704 P HA 0.222 nan 4.420 nan 0.000 0.273 704 P C 0.201 177.606 177.300 0.175 0.000 1.258 704 P CA -0.014 63.180 63.100 0.157 0.000 0.802 704 P CB 0.323 32.099 31.700 0.128 0.000 1.040 705 Q N -0.858 119.011 119.800 0.115 0.000 2.281 705 Q HA 0.290 4.628 4.340 -0.004 0.000 0.215 705 Q C 0.203 176.270 176.000 0.111 0.000 0.867 705 Q CA 0.283 56.125 55.803 0.065 0.000 0.940 705 Q CB 0.302 29.046 28.738 0.011 0.000 1.111 705 Q HN 0.389 nan 8.270 nan 0.000 0.513 706 I N 0.620 121.290 120.570 0.166 0.000 2.828 706 I HA 0.403 4.571 4.170 -0.004 0.000 0.302 706 I C -1.116 175.124 176.117 0.205 0.000 1.101 706 I CA -1.043 60.379 61.300 0.203 0.000 1.031 706 I CB 2.390 40.460 38.000 0.117 0.000 1.231 706 I HN -0.099 nan 8.210 nan 0.000 0.427 707 L N 5.076 126.436 121.223 0.230 0.000 2.446 707 L HA 0.497 4.835 4.340 -0.004 0.000 0.268 707 L C -0.908 175.968 176.870 0.010 0.000 0.975 707 L CA -0.734 54.133 54.840 0.045 0.000 0.848 707 L CB 1.912 43.978 42.059 0.010 0.000 1.225 707 L HN 0.223 nan 8.230 nan 0.000 0.410 708 V N 2.985 122.802 119.914 -0.162 0.000 2.509 708 V HA 0.446 4.564 4.120 -0.004 0.000 0.284 708 V C -0.477 175.421 176.094 -0.328 0.000 1.047 708 V CA -0.179 62.065 62.300 -0.095 0.000 0.952 708 V CB 1.504 33.298 31.823 -0.049 0.000 0.988 708 V HN 0.355 nan 8.190 nan 0.000 0.469 709 F N 2.925 122.908 119.950 0.055 0.000 2.529 709 F HA 0.493 5.018 4.527 -0.004 0.000 0.320 709 F C 0.990 176.805 175.800 0.025 0.000 1.118 709 F CA -0.727 57.293 58.000 0.032 0.000 0.915 709 F CB 2.197 41.224 39.000 0.046 0.000 1.161 709 F HN 0.369 nan 8.300 nan 0.000 0.445 710 K N 1.293 121.793 120.400 0.167 0.000 2.166 710 K HA 0.104 4.422 4.320 -0.004 0.000 0.201 710 K C -0.178 176.485 176.600 0.104 0.000 1.052 710 K CA 0.774 57.122 56.287 0.102 0.000 0.969 710 K CB 0.080 32.613 32.500 0.056 0.000 0.761 710 K HN 0.734 nan 8.250 nan 0.000 0.459 714 E N 2.301 122.535 120.200 0.056 0.000 2.452 714 E HA 0.013 4.361 4.350 -0.004 0.000 0.261 714 E C -0.529 176.165 176.600 0.157 0.000 0.987 714 E CA 0.510 56.980 56.400 0.117 0.000 0.926 714 E CB 0.648 30.468 29.700 0.201 0.000 0.934 714 E HN -0.008 nan 8.360 nan 0.000 0.452 715 K N 3.281 123.729 120.400 0.080 0.000 2.118 715 K HA 0.315 4.632 4.320 -0.004 0.000 0.254 715 K C -0.615 175.995 176.600 0.016 0.000 0.961 715 K CA -0.667 55.652 56.287 0.053 0.000 0.876 715 K CB 1.707 34.195 32.500 -0.020 0.000 1.077 715 K HN 0.457 nan 8.250 nan 0.000 0.440 716 Q N 0.660 120.456 119.800 -0.006 0.000 2.352 716 Q HA 0.285 4.623 4.340 -0.004 0.000 0.270 716 Q C -1.577 174.378 176.000 -0.076 0.000 1.006 716 Q CA -0.332 55.402 55.803 -0.116 0.000 0.880 716 Q CB 2.196 30.706 28.738 -0.380 0.000 1.392 716 Q HN 0.641 nan 8.270 nan 0.000 0.401 717 S N 1.552 117.222 115.700 -0.051 0.000 2.747 717 S HA 0.861 5.328 4.470 -0.004 0.000 0.300 717 S C -1.429 173.234 174.600 0.104 0.000 1.121 717 S CA -0.489 57.695 58.200 -0.026 0.000 0.995 717 S CB 0.904 64.078 63.200 -0.043 0.000 1.113 717 S HN 0.578 nan 8.310 nan 0.000 0.547 718 Y N -2.051 118.268 120.300 0.031 0.000 2.713 718 Y HA 0.710 5.258 4.550 -0.004 0.000 0.335 718 Y C -1.343 174.664 175.900 0.178 0.000 1.222 718 Y CA -1.000 57.170 58.100 0.116 0.000 1.061 718 Y CB 0.805 39.380 38.460 0.192 0.000 1.314 718 Y HN 0.449 nan 8.280 nan 0.000 0.453 719 T N 3.142 117.923 114.554 0.378 0.000 2.879 719 T HA 0.523 4.870 4.350 -0.004 0.000 0.290 719 T C -1.651 173.274 174.700 0.374 0.000 0.993 719 T CA -0.464 61.787 62.100 0.252 0.000 0.975 719 T CB 1.438 70.393 68.868 0.145 0.000 0.981 719 T HN 0.776 nan 8.240 nan 0.000 0.439 720 L N 3.257 124.691 121.223 0.350 0.000 2.309 720 L HA 0.823 5.160 4.340 -0.004 0.000 0.282 720 L C -0.021 176.960 176.870 0.184 0.000 1.036 720 L CA 0.105 55.102 54.840 0.260 0.000 0.806 720 L CB 1.773 43.904 42.059 0.119 0.000 1.220 720 L HN 0.682 nan 8.230 nan 0.000 0.429 721 T N 4.970 119.594 114.554 0.115 0.000 2.881 721 T HA 0.739 5.087 4.350 -0.004 0.000 0.290 721 T C -1.021 173.737 174.700 0.096 0.000 1.000 721 T CA -0.427 61.716 62.100 0.072 0.000 0.978 721 T CB 0.648 69.540 68.868 0.040 0.000 0.997 721 T HN 0.363 nan 8.240 nan 0.000 0.443 722 I N 4.092 124.747 120.570 0.141 0.000 2.465 722 I HA 0.549 4.717 4.170 -0.004 0.000 0.291 722 I C 0.104 176.369 176.117 0.246 0.000 1.014 722 I CA -0.722 60.702 61.300 0.206 0.000 1.093 722 I CB 2.060 40.230 38.000 0.282 0.000 1.267 722 I HN 0.558 nan 8.210 nan 0.000 0.431 723 R N 6.145 126.759 120.500 0.190 0.000 2.288 723 R HA 0.635 4.973 4.340 -0.004 0.000 0.326 723 R C -1.377 175.024 176.300 0.169 0.000 0.959 723 R CA -0.730 55.439 56.100 0.114 0.000 0.834 723 R CB 1.101 31.423 30.300 0.036 0.000 1.157 723 R HN 0.691 nan 8.270 nan 0.000 0.470 724 Y N 0.384 120.686 120.300 0.003 0.000 2.677 724 Y HA 0.754 5.301 4.550 -0.004 0.000 0.334 724 Y C -1.049 174.815 175.900 -0.059 0.000 1.154 724 Y CA -1.656 56.428 58.100 -0.025 0.000 1.070 724 Y CB 1.610 40.068 38.460 -0.004 0.000 1.294 724 Y HN 0.443 nan 8.280 nan 0.000 0.475 725 I N 0.821 121.367 120.570 -0.040 0.000 2.802 725 I HA 0.774 4.942 4.170 -0.004 0.000 0.298 725 I C -0.447 175.442 176.117 -0.380 0.000 1.176 725 I CA -0.937 60.246 61.300 -0.194 0.000 1.025 725 I CB 2.255 40.175 38.000 -0.134 0.000 1.243 725 I HN 1.069 nan 8.210 nan 0.000 0.424 726 G N 3.262 111.669 108.800 -0.655 0.000 2.462 726 G HA2 0.567 4.525 3.960 -0.004 0.000 0.319 726 G HA3 0.567 4.525 3.960 -0.004 0.000 0.319 726 G C -1.458 172.689 174.900 -1.254 0.000 1.171 726 G CA -0.256 43.968 45.100 -1.460 0.000 0.920 726 G HN 0.725 nan 8.290 nan 0.000 0.499 732 R N 3.271 123.806 120.500 0.059 0.000 2.371 732 R HA 0.552 4.889 4.340 -0.004 0.000 0.312 732 R C -0.677 175.636 176.300 0.022 0.000 0.980 732 R CA -0.667 55.462 56.100 0.049 0.000 0.867 732 R CB 0.813 31.123 30.300 0.017 0.000 1.163 732 R HN 0.472 nan 8.270 nan 0.000 0.492 733 N N 0.975 119.685 118.700 0.017 0.000 2.487 733 N HA 0.416 5.153 4.740 -0.004 0.000 0.292 733 N C -0.957 174.546 175.510 -0.011 0.000 1.108 733 N CA -0.625 52.424 53.050 -0.002 0.000 0.956 733 N CB 2.231 40.713 38.487 -0.009 0.000 1.176 733 N HN 0.248 nan 8.380 nan 0.000 0.484 734 V N -0.569 119.339 119.914 -0.010 0.000 2.769 734 V HA 0.975 5.093 4.120 -0.004 0.000 0.312 734 V C 0.054 176.142 176.094 -0.010 0.000 1.061 734 V CA -0.206 62.088 62.300 -0.009 0.000 0.931 734 V CB 1.388 33.210 31.823 -0.001 0.000 1.010 734 V HN 0.767 nan 8.190 nan 0.000 0.433 735 G N 3.292 112.087 108.800 -0.009 0.000 2.815 735 G HA2 0.858 4.816 3.960 -0.004 0.000 0.305 735 G HA3 0.858 4.816 3.960 -0.004 0.000 0.305 735 G C -0.797 174.102 174.900 -0.002 0.000 1.277 735 G CA -0.039 45.053 45.100 -0.012 0.000 0.795 735 G HN 1.818 nan 8.290 nan 0.000 0.528 736 S N -1.908 113.784 115.700 -0.014 0.000 2.636 736 S HA 0.705 5.173 4.470 -0.004 0.000 0.266 736 S C -1.621 172.957 174.600 -0.036 0.000 1.147 736 S CA -0.656 57.548 58.200 0.006 0.000 0.815 736 S CB 1.539 64.754 63.200 0.026 0.000 1.119 736 S HN 1.559 nan 8.310 nan 0.000 0.470 737 I N 1.218 121.784 120.570 -0.007 0.000 2.534 737 I HA 0.571 4.739 4.170 -0.004 0.000 0.286 737 I C -1.640 174.462 176.117 -0.025 0.000 1.094 737 I CA -0.095 61.144 61.300 -0.102 0.000 1.055 737 I CB 1.826 39.731 38.000 -0.158 0.000 1.225 737 I HN 0.845 nan 8.210 nan 0.000 0.435 738 T N 6.461 120.945 114.554 -0.116 0.000 2.792 738 T HA 0.340 4.687 4.350 -0.004 0.000 0.280 738 T C -0.835 173.831 174.700 -0.058 0.000 0.990 738 T CA -0.240 61.870 62.100 0.016 0.000 0.960 738 T CB 1.160 70.049 68.868 0.036 0.000 0.939 738 T HN 0.441 nan 8.240 nan 0.000 0.439 739 W N 4.127 125.485 121.300 0.098 0.000 2.316 739 W HA 0.439 5.097 4.660 -0.002 0.000 0.339 739 W C -0.041 176.668 176.519 0.316 0.000 1.002 739 W CA -0.703 56.731 57.345 0.149 0.000 1.465 739 W CB 0.793 30.281 29.460 0.048 0.000 1.300 739 W HN 0.356 nan 8.180 nan 0.000 0.378 740 V N 5.179 125.301 119.914 0.346 0.000 2.432 740 V HA 0.195 4.313 4.120 -0.004 0.000 0.275 740 V C 0.214 176.395 176.094 0.146 0.000 1.043 740 V CA -0.283 62.167 62.300 0.249 0.000 0.925 740 V CB 1.351 33.235 31.823 0.101 0.000 0.985 740 V HN 0.486 nan 8.190 nan 0.000 0.466 741 E N 4.789 124.954 120.200 -0.057 0.000 2.360 741 E HA 0.115 4.463 4.350 -0.004 0.000 0.269 741 E C 0.345 176.841 176.600 -0.173 0.000 1.022 741 E CA -0.454 55.675 56.400 -0.451 0.000 0.887 741 E CB 1.069 30.464 29.700 -0.509 0.000 0.990 741 E HN 0.786 nan 8.360 nan 0.000 0.426 742 Q N 2.508 122.216 119.800 -0.153 0.000 2.062 742 Q HA -0.016 4.321 4.340 -0.004 0.000 0.196 742 Q C 0.546 176.513 176.000 -0.054 0.000 0.967 742 Q CA 1.054 56.819 55.803 -0.064 0.000 0.832 742 Q CB 0.053 28.773 28.738 -0.031 0.000 0.899 742 Q HN 0.452 nan 8.270 nan 0.000 0.442 743 N N 0.540 119.201 118.700 -0.065 0.000 2.451 743 N HA 0.262 5.000 4.740 -0.004 0.000 0.264 743 N C -0.367 175.122 175.510 -0.035 0.000 1.167 743 N CA 0.231 53.258 53.050 -0.037 0.000 0.898 743 N CB 0.891 39.366 38.487 -0.020 0.000 1.176 743 N HN 0.172 nan 8.380 nan 0.000 0.507 744 G N -0.598 108.173 108.800 -0.048 0.000 2.606 744 G HA2 0.161 4.119 3.960 -0.004 0.000 0.300 744 G HA3 0.161 4.119 3.960 -0.004 0.000 0.300 744 G C -0.490 174.388 174.900 -0.038 0.000 1.360 744 G CA -0.434 44.651 45.100 -0.024 0.000 0.783 744 G HN 0.079 nan 8.290 nan 0.000 0.484 745 N N -0.315 118.343 118.700 -0.071 0.000 2.338 745 N HA 0.175 4.912 4.740 -0.004 0.000 0.251 745 N C -0.537 174.912 175.510 -0.101 0.000 1.199 745 N CA -0.076 52.924 53.050 -0.084 0.000 0.879 745 N CB 0.517 38.943 38.487 -0.101 0.000 1.159 745 N HN 0.483 nan 8.380 nan 0.000 0.514 746 H N 0.215 119.314 119.070 0.048 0.000 2.582 746 H HA 0.300 4.854 4.556 -0.004 0.000 0.345 746 H C -0.034 175.408 175.328 0.190 0.000 1.104 746 H CA 0.336 56.466 56.048 0.137 0.000 1.390 746 H CB 1.108 31.009 29.762 0.233 0.000 1.461 746 H HN -0.134 nan 8.280 nan 0.000 0.551 747 S N 2.690 118.580 115.700 0.317 0.000 2.775 747 S HA 0.297 4.765 4.470 -0.004 0.000 0.277 747 S C -1.351 173.400 174.600 0.252 0.000 1.156 747 S CA -0.820 57.538 58.200 0.263 0.000 1.081 747 S CB 0.277 63.571 63.200 0.158 0.000 1.054 747 S HN 0.381 nan 8.310 nan 0.000 0.482 748 V N 6.516 126.605 119.914 0.291 0.000 2.304 748 V HA 0.501 4.618 4.120 -0.004 0.000 0.269 748 V C 0.504 176.778 176.094 0.301 0.000 1.036 748 V CA -0.616 61.837 62.300 0.256 0.000 0.840 748 V CB 0.475 32.411 31.823 0.188 0.000 1.036 748 V HN 0.767 nan 8.190 nan 0.000 0.466 749 R N 3.167 123.802 120.500 0.225 0.000 2.532 749 R HA 0.699 5.037 4.340 -0.004 0.000 0.295 749 R C -0.719 175.695 176.300 0.191 0.000 0.968 749 R CA -0.205 56.011 56.100 0.194 0.000 0.916 749 R CB 1.536 31.912 30.300 0.126 0.000 1.124 749 R HN 0.630 nan 8.270 nan 0.000 0.463 750 S N 5.213 121.039 115.700 0.210 0.000 2.614 750 S HA 0.415 4.883 4.470 -0.004 0.000 0.288 750 S C -2.685 172.034 174.600 0.197 0.000 1.137 750 S CA -1.199 57.116 58.200 0.192 0.000 0.992 750 S CB 2.156 65.540 63.200 0.306 0.000 1.026 750 S HN 0.564 nan 8.310 nan 0.000 0.486 751 P HA 0.400 nan 4.420 nan 0.000 0.275 751 P C -1.002 176.393 177.300 0.157 0.000 1.228 751 P CA -0.315 62.848 63.100 0.105 0.000 0.786 751 P CB 0.575 32.309 31.700 0.058 0.000 0.927 752 I N 1.610 122.236 120.570 0.093 0.000 2.498 752 I HA 0.488 4.655 4.170 -0.004 0.000 0.290 752 I C -0.308 175.812 176.117 0.004 0.000 1.032 752 I CA -1.064 60.275 61.300 0.065 0.000 1.073 752 I CB 2.479 40.477 38.000 -0.002 0.000 1.251 752 I HN 0.073 nan 8.210 nan 0.000 0.426 753 V N 4.853 124.753 119.914 -0.024 0.000 2.808 753 V HA 0.571 4.689 4.120 -0.004 0.000 0.308 753 V C -0.271 175.775 176.094 -0.080 0.000 1.099 753 V CA -0.195 62.080 62.300 -0.042 0.000 0.920 753 V CB 2.629 34.434 31.823 -0.030 0.000 1.014 753 V HN 0.890 nan 8.190 nan 0.000 0.425 754 T N 2.725 117.233 114.554 -0.077 0.000 2.907 754 T HA 0.777 5.124 4.350 -0.004 0.000 0.284 754 T C -0.241 174.478 174.700 0.031 0.000 1.004 754 T CA -0.335 61.719 62.100 -0.077 0.000 1.063 754 T CB 1.522 70.346 68.868 -0.073 0.000 0.992 754 T HN 1.126 nan 8.240 nan 0.000 0.483 755 S N 2.669 118.386 115.700 0.027 0.000 2.533 755 S HA 0.622 5.090 4.470 -0.004 0.000 0.271 755 S C -3.077 171.212 174.600 -0.518 0.000 1.143 755 S CA -1.284 56.846 58.200 -0.117 0.000 0.891 755 S CB 1.456 64.579 63.200 -0.129 0.000 1.105 755 S HN 0.580 nan 8.310 nan 0.000 0.468 756 P HA 0.295 nan 4.420 nan 0.000 0.270 756 P C -0.754 176.285 177.300 -0.436 0.000 1.223 756 P CA -0.203 62.390 63.100 -0.845 0.000 0.785 756 P CB 0.281 31.765 31.700 -0.359 0.000 0.923 757 I N 2.918 123.297 120.570 -0.318 0.000 2.276 757 I HA 0.194 4.362 4.170 -0.004 0.000 0.290 757 I C 0.856 176.901 176.117 -0.121 0.000 1.109 757 I CA -0.467 60.727 61.300 -0.177 0.000 1.229 757 I CB -0.402 37.534 38.000 -0.107 0.000 1.452 757 I HN 0.205 nan 8.210 nan 0.000 0.497 758 I N 2.031 122.523 120.570 -0.130 0.000 3.110 758 I HA 0.371 4.539 4.170 -0.004 0.000 0.314 758 I C 0.340 176.402 176.117 -0.092 0.000 1.020 758 I CA -0.794 60.449 61.300 -0.095 0.000 1.169 758 I CB 0.558 38.496 38.000 -0.102 0.000 1.437 758 I HN 0.365 nan 8.210 nan 0.000 0.595 759 E N 1.894 122.060 120.200 -0.056 0.000 2.415 759 E HA 0.161 4.509 4.350 -0.004 0.000 0.260 759 E C -0.741 175.793 176.600 -0.110 0.000 1.016 759 E CA -0.164 56.216 56.400 -0.034 0.000 0.924 759 E CB 1.148 30.866 29.700 0.031 0.000 0.961 759 E HN 0.338 nan 8.360 nan 0.000 0.459 760 V N 4.254 124.112 119.914 -0.094 0.000 2.743 760 V HA 0.176 4.294 4.120 -0.004 0.000 0.301 760 V C 0.481 176.574 176.094 -0.002 0.000 1.057 760 V CA -0.755 61.443 62.300 -0.169 0.000 1.006 760 V CB 0.760 32.529 31.823 -0.090 0.000 1.024 760 V HN 0.630 nan 8.190 nan 0.000 0.473 761 W N 0.000 121.330 121.300 0.049 0.000 2.388 761 W HA 0.000 4.658 4.660 -0.004 0.000 0.303 761 W CA 0.000 57.376 57.345 0.052 0.000 1.226 761 W CB 0.000 29.477 29.460 0.029 0.000 1.126 761 W HN 0.000 nan 8.180 nan 0.000 0.535