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 3gd3_1_A DATA FIRST_RESID 128 DATA SEQUENCE PSHVPFLLIG GGTAAFAAAR SIRARDPGAR VLIVSEDPEL PYMRPPLSKE DATA SEQUENCE LWFSDDPNVT KTLQFRQWNG KERSIYFQPP SFYVSAQDLP NIENGGVAVL DATA SEQUENCE TGKKVVHLDV RGNMVKLNDG SQITFEKCLI ATGGTPRSLS AIDRAGAEVK DATA SEQUENCE SRTTLFRKIG DFRALEKISR EVKSITVIGG GFLGSELACA LGRKSQASGI DATA SEQUENCE EVIQLFPEKG NMGKILPQYL SNWTMEKVKR EGVKVMPNAI VQSVGVSGGR DATA SEQUENCE LLIKLKDGRK VETDHIVTAV GLEPNVELAK TGGLEIDSDF GGFRVNAELQ DATA SEQUENCE ARSNIWVAGD AACFYDIKLG RRRVEHHDHA VVSGRLAGEN MTGAAKPYWH DATA SEQUENCE QSMFWSDLGP DVGYEAIGLV DSSLPTVGVF AKATAQDNPK SATEQSGTGI DATA SEQUENCE RSESETESEA XXXXXXXXXX XXXXXXXXXX DYGKGVIFYL RDKVVVGIVL DATA SEQUENCE WNVFNRMPIA RKIIKDGEQH EDLNEVAKLF NIH 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 128 P HA 0.000 nan 4.420 nan 0.000 0.216 128 P C 0.000 177.325 177.300 0.042 0.000 1.155 128 P CA 0.000 63.120 63.100 0.033 0.000 0.800 128 P CB 0.000 31.716 31.700 0.026 0.000 0.726 129 S N 0.863 116.597 115.700 0.056 0.000 2.643 129 S HA 0.652 5.123 4.470 0.000 0.000 0.266 129 S C -1.880 172.787 174.600 0.111 0.000 1.130 129 S CA -0.754 57.492 58.200 0.078 0.000 0.817 129 S CB 2.181 65.417 63.200 0.060 0.000 1.107 129 S HN 0.873 nan 8.310 nan 0.000 0.471 130 H N -0.936 118.148 119.070 0.023 0.000 2.717 130 H HA 0.831 5.387 4.556 0.000 0.000 0.366 130 H C -1.569 173.779 175.328 0.035 0.000 1.132 130 H CA -0.620 55.443 56.048 0.025 0.000 1.180 130 H CB 1.907 31.672 29.762 0.005 0.000 1.678 130 H HN 0.753 nan 8.280 nan 0.000 0.537 131 V N 6.501 126.291 119.914 -0.208 0.000 2.888 131 V HA 0.317 4.437 4.120 0.000 0.000 0.309 131 V C -2.315 173.703 176.094 -0.128 0.000 1.114 131 V CA -2.074 60.210 62.300 -0.025 0.000 0.940 131 V CB 2.442 34.272 31.823 0.012 0.000 1.021 131 V HN 0.777 nan 8.190 nan 0.000 0.426 132 P HA 0.106 nan 4.420 nan 0.000 0.214 132 P C -0.163 176.956 177.300 -0.302 0.000 1.162 132 P CA 0.956 63.983 63.100 -0.122 0.000 0.871 132 P CB 0.201 31.830 31.700 -0.118 0.000 0.783 133 F N 0.169 120.148 119.950 0.049 0.000 2.361 133 F HA 0.404 4.931 4.527 0.000 0.000 0.364 133 F C 0.245 176.043 175.800 -0.003 0.000 1.117 133 F CA -0.964 57.048 58.000 0.020 0.000 1.071 133 F CB 0.774 39.767 39.000 -0.012 0.000 1.188 133 F HN -0.210 nan 8.300 nan 0.000 0.464 134 L N 5.720 127.007 121.223 0.106 0.000 2.362 134 L HA 0.788 5.128 4.340 0.000 0.000 0.275 134 L C -1.654 175.197 176.870 -0.031 0.000 0.998 134 L CA -0.526 54.327 54.840 0.022 0.000 0.820 134 L CB 1.457 43.501 42.059 -0.025 0.000 1.270 134 L HN 0.480 nan 8.230 nan 0.000 0.415 135 L N 5.806 127.018 121.223 -0.020 0.000 2.386 135 L HA 0.586 4.926 4.340 0.000 0.000 0.271 135 L C -0.841 176.007 176.870 -0.037 0.000 0.993 135 L CA -0.673 54.146 54.840 -0.035 0.000 0.819 135 L CB 2.041 44.094 42.059 -0.009 0.000 1.294 135 L HN 0.545 nan 8.230 nan 0.000 0.414 136 I N 2.200 122.737 120.570 -0.055 0.000 2.336 136 I HA 0.684 4.854 4.170 0.000 0.000 0.292 136 I C 0.582 176.694 176.117 -0.010 0.000 0.991 136 I CA -0.357 60.919 61.300 -0.040 0.000 1.227 136 I CB 1.567 39.526 38.000 -0.069 0.000 1.366 136 I HN 0.801 nan 8.210 nan 0.000 0.466 137 G N 3.664 112.469 108.800 0.008 0.000 3.172 137 G HA2 -0.040 3.920 3.960 0.000 0.000 0.686 137 G HA3 -0.040 3.920 3.960 0.000 0.000 0.686 137 G C 0.127 175.040 174.900 0.022 0.000 1.009 137 G CA -0.436 44.677 45.100 0.021 0.000 0.787 137 G HN 1.095 nan 8.290 nan 0.000 0.559 138 G N 1.093 109.903 108.800 0.017 0.000 3.949 138 G HA2 0.667 4.627 3.960 0.000 0.000 0.295 138 G HA3 0.667 4.627 3.960 0.000 0.000 0.295 138 G C 0.895 175.813 174.900 0.030 0.000 1.286 138 G CA 0.889 46.006 45.100 0.028 0.000 1.171 138 G HN 1.297 nan 8.290 nan 0.000 0.586 139 G N -0.101 108.722 108.800 0.038 0.000 2.695 139 G HA2 0.366 4.326 3.960 0.000 0.000 0.213 139 G HA3 0.366 4.326 3.960 0.000 0.000 0.213 139 G C 1.252 176.270 174.900 0.197 0.000 1.406 139 G CA 0.565 45.686 45.100 0.036 0.000 1.049 139 G HN 0.107 nan 8.290 nan 0.000 0.573 140 T N 0.659 115.340 114.554 0.212 0.000 2.759 140 T HA -0.062 4.288 4.350 0.000 0.000 0.269 140 T C 2.551 177.304 174.700 0.088 0.000 1.042 140 T CA 1.854 64.134 62.100 0.299 0.000 1.140 140 T CB -0.364 68.627 68.868 0.206 0.000 0.864 140 T HN 0.545 nan 8.240 nan 0.000 0.455 141 A N 1.546 124.394 122.820 0.046 0.000 1.874 141 A HA 0.419 4.740 4.320 0.000 0.000 0.214 141 A C 2.726 180.296 177.584 -0.024 0.000 1.189 141 A CA 1.404 53.429 52.037 -0.020 0.000 0.615 141 A CB -1.217 17.769 19.000 -0.023 0.000 0.830 141 A HN 0.507 nan 8.150 nan 0.000 0.443 142 A N -0.731 122.102 122.820 0.023 0.000 1.865 142 A HA -0.123 4.197 4.320 0.000 0.000 0.217 142 A C 2.105 179.703 177.584 0.023 0.000 1.191 142 A CA 1.739 53.788 52.037 0.020 0.000 0.623 142 A CB -0.879 18.151 19.000 0.051 0.000 0.826 142 A HN 0.814 nan 8.150 nan 0.000 0.444 143 F N 0.975 120.880 119.950 -0.075 0.000 2.171 143 F HA -0.061 4.466 4.527 0.000 0.000 0.300 143 F C 2.406 178.059 175.800 -0.246 0.000 1.090 143 F CA 1.332 59.252 58.000 -0.133 0.000 1.293 143 F CB -0.277 38.588 39.000 -0.225 0.000 1.013 143 F HN 0.247 nan 8.300 nan 0.000 0.486 144 A N 0.604 123.281 122.820 -0.239 0.000 1.902 144 A HA -0.036 4.284 4.320 0.000 0.000 0.217 144 A C 2.415 179.798 177.584 -0.335 0.000 1.181 144 A CA 1.636 53.471 52.037 -0.337 0.000 0.623 144 A CB -1.536 17.345 19.000 -0.198 0.000 0.818 144 A HN 0.529 nan 8.150 nan 0.000 0.443 145 A N -0.048 122.623 122.820 -0.248 0.000 1.902 145 A HA 0.170 4.490 4.320 0.000 0.000 0.217 145 A C 2.514 179.929 177.584 -0.281 0.000 1.181 145 A CA 2.034 53.927 52.037 -0.240 0.000 0.623 145 A CB -1.079 17.814 19.000 -0.180 0.000 0.818 145 A HN 1.094 nan 8.150 nan 0.000 0.443 146 A N -0.481 122.175 122.820 -0.274 0.000 1.917 146 A HA -0.231 4.089 4.320 0.000 0.000 0.219 146 A C 2.296 179.691 177.584 -0.315 0.000 1.182 146 A CA 1.825 53.713 52.037 -0.249 0.000 0.633 146 A CB -0.523 18.384 19.000 -0.154 0.000 0.819 146 A HN 0.484 nan 8.150 nan 0.000 0.448 147 R N -0.569 119.645 120.500 -0.477 0.000 2.115 147 R HA -0.070 4.270 4.340 0.000 0.000 0.226 147 R C 2.473 178.597 176.300 -0.294 0.000 1.100 147 R CA 1.477 57.334 56.100 -0.406 0.000 0.980 147 R CB -0.290 29.668 30.300 -0.571 0.000 0.875 147 R HN 0.560 nan 8.270 nan 0.000 0.445 148 S N 0.396 115.915 115.700 -0.302 0.000 2.368 148 S HA -0.055 4.415 4.470 0.000 0.000 0.224 148 S C 2.011 176.449 174.600 -0.270 0.000 1.029 148 S CA 0.850 58.895 58.200 -0.258 0.000 0.988 148 S CB -0.074 62.975 63.200 -0.252 0.000 0.838 148 S HN 0.302 nan 8.310 nan 0.000 0.462 149 I N 1.425 121.792 120.570 -0.339 0.000 2.133 149 I HA -0.149 4.021 4.170 0.000 0.000 0.238 149 I C 2.878 178.772 176.117 -0.372 0.000 1.074 149 I CA 1.012 62.040 61.300 -0.454 0.000 1.342 149 I CB -0.483 37.082 38.000 -0.724 0.000 1.053 149 I HN 0.206 nan 8.210 nan 0.000 0.404 150 R N 1.080 121.393 120.500 -0.312 0.000 2.189 150 R HA -0.297 4.043 4.340 0.000 0.000 0.252 150 R C 2.338 178.541 176.300 -0.161 0.000 1.134 150 R CA 2.075 58.050 56.100 -0.208 0.000 0.954 150 R CB -1.279 28.924 30.300 -0.162 0.000 0.890 150 R HN 0.481 nan 8.270 nan 0.000 0.443 151 A N 1.010 123.734 122.820 -0.160 0.000 1.892 151 A HA -0.224 4.096 4.320 0.000 0.000 0.218 151 A C 2.317 179.832 177.584 -0.116 0.000 1.188 151 A CA 1.865 53.826 52.037 -0.126 0.000 0.631 151 A CB -0.419 18.502 19.000 -0.131 0.000 0.822 151 A HN 0.317 nan 8.150 nan 0.000 0.447 152 R N -1.407 119.008 120.500 -0.142 0.000 2.075 152 R HA -0.005 4.336 4.340 0.000 0.000 0.220 152 R C 0.051 176.293 176.300 -0.097 0.000 1.118 152 R CA 0.979 57.010 56.100 -0.116 0.000 0.986 152 R CB 0.020 30.242 30.300 -0.131 0.000 0.884 152 R HN 0.424 nan 8.270 nan 0.000 0.439 153 D N 1.490 121.813 120.400 -0.128 0.000 2.493 153 D HA 0.168 4.808 4.640 0.000 0.000 0.235 153 D C -2.576 173.675 176.300 -0.081 0.000 1.117 153 D CA -2.507 51.445 54.000 -0.080 0.000 0.930 153 D CB 1.156 41.921 40.800 -0.059 0.000 1.010 153 D HN -0.058 nan 8.370 nan 0.000 0.514 154 P HA 0.343 nan 4.420 nan 0.000 0.281 154 P C 0.697 177.975 177.300 -0.036 0.000 1.286 154 P CA -0.092 62.972 63.100 -0.059 0.000 0.772 154 P CB 1.169 32.840 31.700 -0.049 0.000 0.862 155 G N 2.232 111.009 108.800 -0.038 0.000 2.168 155 G HA2 -0.030 3.930 3.960 0.000 0.000 0.197 155 G HA3 -0.030 3.930 3.960 0.000 0.000 0.197 155 G C 0.257 175.168 174.900 0.019 0.000 0.997 155 G CA -0.136 44.957 45.100 -0.012 0.000 0.658 155 G HN 0.791 nan 8.290 nan 0.000 0.513 156 A N 0.433 123.260 122.820 0.012 0.000 2.440 156 A HA 0.702 5.022 4.320 0.000 0.000 0.251 156 A C 0.708 178.351 177.584 0.098 0.000 1.089 156 A CA 0.006 52.102 52.037 0.098 0.000 0.779 156 A CB 0.232 19.221 19.000 -0.020 0.000 1.022 156 A HN 0.454 nan 8.150 nan 0.000 0.492 157 R N 1.800 122.415 120.500 0.191 0.000 2.205 157 R HA 0.412 4.752 4.340 0.000 0.000 0.342 157 R C -1.146 175.272 176.300 0.197 0.000 1.058 157 R CA -0.248 55.938 56.100 0.144 0.000 0.904 157 R CB 0.948 31.321 30.300 0.121 0.000 1.089 157 R HN 0.439 nan 8.270 nan 0.000 0.471 158 V N 5.208 125.192 119.914 0.117 0.000 2.435 158 V HA 0.348 4.468 4.120 0.000 0.000 0.290 158 V C -0.662 175.486 176.094 0.089 0.000 1.030 158 V CA -0.855 61.517 62.300 0.121 0.000 0.881 158 V CB 1.716 33.558 31.823 0.031 0.000 0.983 158 V HN 0.476 nan 8.190 nan 0.000 0.445 159 L N 6.780 128.056 121.223 0.089 0.000 2.376 159 L HA 0.659 5.000 4.340 0.000 0.000 0.275 159 L C -0.725 176.171 176.870 0.044 0.000 0.987 159 L CA 0.126 55.001 54.840 0.059 0.000 0.828 159 L CB 1.416 43.504 42.059 0.048 0.000 1.249 159 L HN 0.546 nan 8.230 nan 0.000 0.409 160 I N 5.322 125.913 120.570 0.035 0.000 2.353 160 I HA 0.403 4.573 4.170 0.000 0.000 0.293 160 I C -0.474 175.648 176.117 0.008 0.000 0.992 160 I CA -0.687 60.627 61.300 0.023 0.000 1.268 160 I CB 1.800 39.821 38.000 0.036 0.000 1.387 160 I HN 0.293 nan 8.210 nan 0.000 0.478 161 V N 5.364 125.282 119.914 0.007 0.000 2.427 161 V HA 0.412 4.532 4.120 0.000 0.000 0.286 161 V C -0.063 176.037 176.094 0.010 0.000 1.034 161 V CA -0.175 62.130 62.300 0.007 0.000 0.893 161 V CB 1.698 33.527 31.823 0.010 0.000 0.982 161 V HN 0.747 nan 8.190 nan 0.000 0.452 162 S N 2.583 118.289 115.700 0.011 0.000 2.614 162 S HA 0.372 4.842 4.470 0.000 0.000 0.288 162 S C 0.680 175.295 174.600 0.026 0.000 1.137 162 S CA -0.609 57.602 58.200 0.017 0.000 0.992 162 S CB 1.679 64.886 63.200 0.013 0.000 1.026 162 S HN 0.843 nan 8.310 nan 0.000 0.486 163 E N 2.185 122.404 120.200 0.032 0.000 2.048 163 E HA -0.156 4.194 4.350 0.000 0.000 0.202 163 E C -0.226 176.401 176.600 0.046 0.000 1.021 163 E CA 1.370 57.794 56.400 0.039 0.000 0.825 163 E CB -0.031 29.694 29.700 0.042 0.000 0.756 163 E HN 0.657 nan 8.360 nan 0.000 0.454 164 D N -0.137 120.296 120.400 0.055 0.000 2.449 164 D HA -0.051 4.589 4.640 0.000 0.000 0.236 164 D C -1.745 174.604 176.300 0.081 0.000 1.149 164 D CA -0.763 53.287 54.000 0.083 0.000 0.878 164 D CB 0.536 41.408 40.800 0.119 0.000 1.198 164 D HN 0.072 nan 8.370 nan 0.000 0.446 165 P HA 0.060 nan 4.420 nan 0.000 0.257 165 P C -0.252 177.110 177.300 0.104 0.000 1.281 165 P CA 0.254 63.399 63.100 0.075 0.000 0.826 165 P CB 0.618 32.354 31.700 0.061 0.000 1.237 166 E N 0.170 120.476 120.200 0.176 0.000 2.222 166 E HA 0.361 4.711 4.350 0.000 0.000 0.272 166 E C 0.060 176.828 176.600 0.280 0.000 0.982 166 E CA -1.031 55.545 56.400 0.294 0.000 0.842 166 E CB 1.643 31.617 29.700 0.457 0.000 1.144 166 E HN 0.117 nan 8.360 nan 0.000 0.397 167 L N 2.930 124.334 121.223 0.301 0.000 2.349 167 L HA 0.233 4.573 4.340 0.000 0.000 0.275 167 L C -2.104 175.003 176.870 0.395 0.000 1.115 167 L CA -1.813 53.143 54.840 0.195 0.000 0.820 167 L CB 0.220 42.312 42.059 0.054 0.000 1.135 167 L HN 0.135 nan 8.230 nan 0.000 0.445 168 P HA -0.103 nan 4.420 nan 0.000 0.257 168 P C -1.542 175.790 177.300 0.054 0.000 1.153 168 P CA 0.703 63.888 63.100 0.142 0.000 0.762 168 P CB -0.086 31.839 31.700 0.376 0.000 0.743 169 Y N 1.304 121.442 120.300 -0.270 0.000 2.576 169 Y HA 0.642 5.193 4.550 0.000 0.000 0.346 169 Y C 0.255 175.596 175.900 -0.931 0.000 1.018 169 Y CA -1.944 55.719 58.100 -0.729 0.000 1.050 169 Y CB 0.787 38.923 38.460 -0.539 0.000 1.280 169 Y HN 0.238 nan 8.280 nan 0.000 0.474 170 M N 1.331 120.443 119.600 -0.813 0.000 2.198 170 M HA 0.527 5.007 4.480 0.000 0.000 0.315 170 M C -0.009 176.282 176.300 -0.015 0.000 1.134 170 M CA -0.184 54.918 55.300 -0.330 0.000 1.171 170 M CB 1.281 33.814 32.600 -0.112 0.000 1.413 170 M HN 0.869 nan 8.290 nan 0.000 0.467 171 R N -0.021 120.522 120.500 0.071 0.000 2.221 171 R HA 0.173 4.513 4.340 0.000 0.000 0.195 171 R C -0.915 175.388 176.300 0.005 0.000 0.956 171 R CA 0.122 56.267 56.100 0.076 0.000 1.064 171 R CB -1.248 29.119 30.300 0.113 0.000 1.049 171 R HN 0.552 nan 8.270 nan 0.000 0.534 172 P HA -0.107 nan 4.420 nan 0.000 0.217 172 P C -1.676 175.554 177.300 -0.116 0.000 1.151 172 P CA 1.560 64.591 63.100 -0.115 0.000 0.849 172 P CB -0.835 30.748 31.700 -0.195 0.000 0.787 173 P HA -0.115 nan 4.420 nan 0.000 0.219 173 P C 1.405 178.540 177.300 -0.275 0.000 1.146 173 P CA 1.081 63.884 63.100 -0.495 0.000 0.808 173 P CB -0.536 30.583 31.700 -0.968 0.000 0.779 174 L N -0.676 120.461 121.223 -0.143 0.000 2.131 174 L HA -0.129 4.211 4.340 0.000 0.000 0.210 174 L C 2.008 179.275 176.870 0.663 0.000 1.092 174 L CA 1.956 56.841 54.840 0.074 0.000 0.759 174 L CB -0.929 41.202 42.059 0.120 0.000 0.903 174 L HN 0.136 nan 8.230 nan 0.000 0.435 175 S N -2.263 113.729 115.700 0.487 0.000 2.572 175 S HA 0.194 4.664 4.470 0.000 0.000 0.228 175 S C 0.764 175.584 174.600 0.367 0.000 0.963 175 S CA -0.497 57.947 58.200 0.406 0.000 0.939 175 S CB 0.373 63.715 63.200 0.237 0.000 0.804 175 S HN 0.336 nan 8.310 nan 0.000 0.480 176 K N 0.815 121.482 120.400 0.445 0.000 2.747 176 K HA 0.313 4.633 4.320 0.000 0.000 0.314 176 K C 0.660 177.558 176.600 0.496 0.000 1.023 176 K CA -0.198 56.356 56.287 0.445 0.000 1.011 176 K CB -0.217 32.436 32.500 0.255 0.000 3.476 176 K HN -0.008 nan 8.250 nan 0.000 1.179 177 E N 1.811 122.022 120.200 0.019 0.000 2.273 177 E HA -0.118 4.232 4.350 0.000 0.000 0.198 177 E C 1.720 178.341 176.600 0.036 0.000 1.002 177 E CA 0.885 57.174 56.400 -0.186 0.000 0.828 177 E CB -0.124 29.156 29.700 -0.700 0.000 0.747 177 E HN 0.230 nan 8.360 nan 0.000 0.491 178 L N -0.994 120.174 121.223 -0.092 0.000 2.275 178 L HA -0.112 4.228 4.340 0.000 0.000 0.215 178 L C 1.311 178.213 176.870 0.053 0.000 1.119 178 L CA 0.692 55.424 54.840 -0.180 0.000 0.790 178 L CB -0.092 41.526 42.059 -0.735 0.000 0.919 178 L HN 0.328 nan 8.230 nan 0.000 0.443 179 W N -1.881 119.578 121.300 0.264 0.000 2.905 179 W HA -0.009 4.651 4.660 0.000 0.000 0.251 179 W C 1.429 177.920 176.519 -0.047 0.000 1.305 179 W CA 0.008 57.437 57.345 0.141 0.000 1.465 179 W CB 0.016 29.477 29.460 0.001 0.000 1.122 179 W HN -0.015 nan 8.180 nan 0.000 0.659 180 F N -0.715 119.422 119.950 0.311 0.000 2.664 180 F HA 0.220 4.747 4.527 0.000 0.000 0.303 180 F C 1.253 177.164 175.800 0.184 0.000 1.092 180 F CA -0.086 58.075 58.000 0.269 0.000 1.305 180 F CB -0.166 39.043 39.000 0.348 0.000 1.054 180 F HN -0.412 nan 8.300 nan 0.000 0.565 181 S N -0.126 115.726 115.700 0.254 0.000 2.554 181 S HA 0.172 4.642 4.470 0.000 0.000 0.278 181 S C 0.341 175.012 174.600 0.118 0.000 1.242 181 S CA -0.463 57.837 58.200 0.167 0.000 1.051 181 S CB 0.800 64.073 63.200 0.122 0.000 0.986 181 S HN 0.208 nan 8.310 nan 0.000 0.502 182 D N 1.817 122.276 120.400 0.098 0.000 2.388 182 D HA 0.239 4.880 4.640 0.000 0.000 0.221 182 D C -0.960 175.370 176.300 0.049 0.000 1.133 182 D CA 0.036 54.078 54.000 0.071 0.000 0.831 182 D CB 0.297 41.139 40.800 0.071 0.000 0.962 182 D HN 0.405 nan 8.370 nan 0.000 0.502 183 D N 0.003 120.431 120.400 0.047 0.000 2.303 183 D HA 0.140 4.780 4.640 0.000 0.000 0.236 183 D C -1.437 174.878 176.300 0.024 0.000 1.068 183 D CA -2.375 51.643 54.000 0.031 0.000 0.830 183 D CB 2.048 42.864 40.800 0.028 0.000 1.109 183 D HN -0.101 nan 8.370 nan 0.000 0.496 184 P HA -0.073 nan 4.420 nan 0.000 0.216 184 P C 0.609 177.912 177.300 0.006 0.000 1.153 184 P CA 0.536 63.639 63.100 0.005 0.000 0.844 184 P CB 0.448 32.148 31.700 0.001 0.000 0.787 185 N N -0.116 118.589 118.700 0.008 0.000 2.635 185 N HA -0.048 4.692 4.740 0.000 0.000 0.191 185 N C 1.493 177.009 175.510 0.010 0.000 1.155 185 N CA 0.379 53.433 53.050 0.008 0.000 0.927 185 N CB -0.524 37.966 38.487 0.006 0.000 0.976 185 N HN 0.111 nan 8.380 nan 0.000 0.448 186 V N -0.484 119.439 119.914 0.014 0.000 3.052 186 V HA -0.062 4.059 4.120 0.000 0.000 0.254 186 V C 2.316 178.421 176.094 0.019 0.000 1.100 186 V CA 1.152 63.460 62.300 0.014 0.000 1.112 186 V CB -0.237 31.599 31.823 0.022 0.000 0.738 186 V HN 0.288 nan 8.190 nan 0.000 0.469 187 T N -0.537 114.037 114.554 0.035 0.000 2.915 187 T HA -0.151 4.200 4.350 0.000 0.000 0.269 187 T C 1.839 176.561 174.700 0.038 0.000 1.071 187 T CA 1.497 63.637 62.100 0.067 0.000 1.132 187 T CB -0.019 68.859 68.868 0.018 0.000 0.878 187 T HN 0.495 nan 8.240 nan 0.000 0.479 188 K N 0.425 120.836 120.400 0.019 0.000 2.019 188 K HA -0.001 4.319 4.320 0.000 0.000 0.209 188 K C 2.682 179.297 176.600 0.025 0.000 1.032 188 K CA 1.705 58.003 56.287 0.019 0.000 0.947 188 K CB -0.848 31.661 32.500 0.015 0.000 0.757 188 K HN 0.436 nan 8.250 nan 0.000 0.444 189 T N 0.185 114.752 114.554 0.022 0.000 2.929 189 T HA -0.098 4.252 4.350 0.000 0.000 0.271 189 T C 1.061 175.786 174.700 0.041 0.000 1.085 189 T CA 0.632 62.754 62.100 0.037 0.000 1.125 189 T CB -0.168 68.712 68.868 0.020 0.000 0.874 189 T HN 0.160 nan 8.240 nan 0.000 0.494 190 L N -0.398 120.815 121.223 -0.017 0.000 4.625 190 L HA -0.140 4.200 4.340 0.000 0.000 0.428 190 L C -0.048 176.798 176.870 -0.039 0.000 1.129 190 L CA 0.718 55.502 54.840 -0.093 0.000 0.978 190 L CB -2.137 39.792 42.059 -0.217 0.000 2.043 190 L HN 0.514 nan 8.230 nan 0.000 0.847 191 Q N 0.859 120.646 119.800 -0.020 0.000 2.402 191 Q HA 0.391 4.731 4.340 0.000 0.000 0.238 191 Q C 0.281 176.238 176.000 -0.072 0.000 1.126 191 Q CA 0.040 55.799 55.803 -0.074 0.000 0.904 191 Q CB -0.021 28.676 28.738 -0.068 0.000 1.357 191 Q HN 0.431 nan 8.270 nan 0.000 0.491 192 F N 0.490 120.358 119.950 -0.136 0.000 2.380 192 F HA 0.614 5.141 4.527 0.001 0.000 0.321 192 F C 0.164 175.889 175.800 -0.126 0.000 1.103 192 F CA -1.150 56.764 58.000 -0.142 0.000 1.067 192 F CB 0.924 39.805 39.000 -0.198 0.000 1.265 192 F HN 0.048 nan 8.300 nan 0.000 0.517 193 R N 2.318 122.894 120.500 0.126 0.000 2.407 193 R HA 0.300 4.640 4.340 0.000 0.000 0.303 193 R C -0.567 175.776 176.300 0.070 0.000 0.981 193 R CA -0.711 55.393 56.100 0.007 0.000 0.905 193 R CB 1.655 31.970 30.300 0.026 0.000 1.099 193 R HN 0.855 nan 8.270 nan 0.000 0.459 194 Q N 0.584 120.346 119.800 -0.064 0.000 2.308 194 Q HA 0.097 4.437 4.340 0.000 0.000 0.207 194 Q C 0.697 176.593 176.000 -0.173 0.000 1.035 194 Q CA -0.074 55.620 55.803 -0.182 0.000 1.008 194 Q CB 0.610 29.275 28.738 -0.122 0.000 1.168 194 Q HN 0.596 nan 8.270 nan 0.000 0.565 195 W N 0.490 121.799 121.300 0.016 0.000 2.699 195 W HA -0.075 4.585 4.660 -0.000 0.000 0.249 195 W C 1.517 178.019 176.519 -0.029 0.000 1.280 195 W CA 0.310 57.636 57.345 -0.031 0.000 1.345 195 W CB -0.056 29.354 29.460 -0.082 0.000 1.128 195 W HN 0.659 nan 8.180 nan 0.000 0.642 196 N N 0.207 118.986 118.700 0.131 0.000 2.299 196 N HA 0.123 4.864 4.740 0.000 0.000 0.187 196 N C 1.434 176.966 175.510 0.036 0.000 1.099 196 N CA 0.836 53.927 53.050 0.068 0.000 0.867 196 N CB -0.099 38.404 38.487 0.027 0.000 0.974 196 N HN 0.095 nan 8.380 nan 0.000 0.477 197 G N 0.166 108.982 108.800 0.027 0.000 2.141 197 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 197 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 197 G C -0.275 174.606 174.900 -0.032 0.000 0.982 197 G CA 0.231 45.338 45.100 0.011 0.000 0.662 197 G HN 0.605 nan 8.290 nan 0.000 0.527 198 K N 0.703 121.064 120.400 -0.065 0.000 2.258 198 K HA 0.462 4.783 4.320 0.000 0.000 0.284 198 K C 0.752 177.244 176.600 -0.181 0.000 1.051 198 K CA -0.594 55.632 56.287 -0.102 0.000 0.923 198 K CB 0.502 32.944 32.500 -0.097 0.000 1.046 198 K HN 0.210 nan 8.250 nan 0.000 0.474 199 E N 2.453 122.544 120.200 -0.182 0.000 2.521 199 E HA -0.127 4.223 4.350 0.000 0.000 0.270 199 E C -0.761 175.584 176.600 -0.426 0.000 1.082 199 E CA 1.124 57.364 56.400 -0.267 0.000 0.997 199 E CB 0.464 30.058 29.700 -0.177 0.000 0.990 199 E HN 0.459 nan 8.360 nan 0.000 0.458 200 R N 1.517 121.609 120.500 -0.680 0.000 2.563 200 R HA 0.180 4.520 4.340 0.000 0.000 0.262 200 R C -1.326 174.590 176.300 -0.641 0.000 1.128 200 R CA -0.366 55.305 56.100 -0.715 0.000 0.969 200 R CB 1.205 30.937 30.300 -0.947 0.000 1.251 200 R HN 0.606 nan 8.270 nan 0.000 0.442 201 S N 3.463 118.999 115.700 -0.273 0.000 2.560 201 S HA 0.056 4.527 4.470 0.000 0.000 0.284 201 S C 1.293 175.869 174.600 -0.039 0.000 1.327 201 S CA -0.371 57.772 58.200 -0.094 0.000 1.055 201 S CB 0.664 63.877 63.200 0.020 0.000 0.868 201 S HN 0.655 nan 8.310 nan 0.000 0.506 202 I N 3.888 124.437 120.570 -0.034 0.000 2.286 202 I HA 0.017 4.187 4.170 0.000 0.000 0.245 202 I C -0.066 175.917 176.117 -0.223 0.000 1.104 202 I CA 0.521 61.744 61.300 -0.129 0.000 1.397 202 I CB -0.031 37.734 38.000 -0.392 0.000 1.072 202 I HN 0.722 nan 8.210 nan 0.000 0.417 203 Y N 0.047 120.304 120.300 -0.072 0.000 2.597 203 Y HA -0.056 4.494 4.550 0.000 0.000 0.336 203 Y C 1.049 176.868 175.900 -0.135 0.000 1.216 203 Y CA -0.092 57.967 58.100 -0.068 0.000 1.463 203 Y CB -0.065 38.418 38.460 0.038 0.000 1.303 203 Y HN 0.007 nan 8.280 nan 0.000 0.576 204 F N -0.031 119.879 119.950 -0.067 0.000 2.126 204 F HA -0.182 4.345 4.527 0.000 0.000 0.299 204 F C 1.038 176.634 175.800 -0.340 0.000 1.096 204 F CA 1.454 59.191 58.000 -0.438 0.000 1.255 204 F CB -0.050 38.153 39.000 -1.328 0.000 0.997 204 F HN 0.453 nan 8.300 nan 0.000 0.479 205 Q N -1.530 118.243 119.800 -0.045 0.000 2.462 205 Q HA 0.338 4.678 4.340 0.000 0.000 0.285 205 Q C -2.492 173.490 176.000 -0.031 0.000 1.035 205 Q CA -2.033 53.674 55.803 -0.161 0.000 0.799 205 Q CB 1.435 29.799 28.738 -0.623 0.000 1.452 205 Q HN -0.153 nan 8.270 nan 0.000 0.404 206 P HA 0.037 nan 4.420 nan 0.000 0.270 206 P C -1.891 175.462 177.300 0.088 0.000 1.221 206 P CA -0.637 62.484 63.100 0.034 0.000 0.788 206 P CB 0.084 31.802 31.700 0.030 0.000 0.904 207 P HA -0.095 nan 4.420 nan 0.000 0.224 207 P C 1.269 178.712 177.300 0.238 0.000 1.157 207 P CA 1.044 64.296 63.100 0.252 0.000 0.799 207 P CB -0.273 31.497 31.700 0.116 0.000 0.809 208 S N -0.864 114.913 115.700 0.127 0.000 2.442 208 S HA -0.186 4.285 4.470 0.000 0.000 0.236 208 S C 1.811 176.450 174.600 0.065 0.000 1.007 208 S CA 0.439 58.692 58.200 0.088 0.000 0.965 208 S CB -1.835 61.397 63.200 0.052 0.000 0.773 208 S HN 0.103 nan 8.310 nan 0.000 0.504 209 F N 2.158 122.043 119.950 -0.107 0.000 2.202 209 F HA 0.051 4.578 4.527 0.000 0.000 0.301 209 F C 0.578 176.232 175.800 -0.244 0.000 1.082 209 F CA 0.274 58.146 58.000 -0.213 0.000 1.313 209 F CB -0.338 38.459 39.000 -0.338 0.000 1.024 209 F HN 0.122 nan 8.300 nan 0.000 0.495 210 Y N 0.140 120.481 120.300 0.068 0.000 2.281 210 Y HA 0.393 4.944 4.550 0.000 0.000 0.337 210 Y C 0.453 176.292 175.900 -0.101 0.000 1.304 210 Y CA -0.821 57.244 58.100 -0.059 0.000 1.465 210 Y CB 0.220 38.752 38.460 0.120 0.000 1.350 210 Y HN -0.108 nan 8.280 nan 0.000 0.575 211 V N -1.398 118.570 119.914 0.091 0.000 2.864 211 V HA 0.731 4.852 4.120 0.000 0.000 0.314 211 V C -0.075 176.057 176.094 0.063 0.000 1.073 211 V CA -1.134 61.188 62.300 0.037 0.000 0.956 211 V CB 1.331 33.144 31.823 -0.016 0.000 1.023 211 V HN 0.862 nan 8.190 nan 0.000 0.435 212 S N 2.735 118.461 115.700 0.042 0.000 2.589 212 S HA 0.527 4.997 4.470 0.000 0.000 0.265 212 S C 1.249 175.866 174.600 0.030 0.000 1.342 212 S CA 0.114 58.335 58.200 0.035 0.000 1.005 212 S CB 1.134 64.350 63.200 0.027 0.000 0.909 212 S HN 1.955 nan 8.310 nan 0.000 0.555 213 A N 0.198 123.032 122.820 0.025 0.000 2.016 213 A HA 0.063 4.383 4.320 0.000 0.000 0.217 213 A C 2.193 179.793 177.584 0.027 0.000 1.162 213 A CA 1.109 53.161 52.037 0.025 0.000 0.662 213 A CB -0.791 18.221 19.000 0.020 0.000 0.812 213 A HN 0.793 nan 8.150 nan 0.000 0.450 214 Q N -0.063 119.751 119.800 0.023 0.000 2.123 214 Q HA -0.046 4.295 4.340 0.000 0.000 0.196 214 Q C 1.176 177.189 176.000 0.023 0.000 0.958 214 Q CA 1.344 57.160 55.803 0.023 0.000 0.841 214 Q CB -0.047 28.703 28.738 0.020 0.000 0.915 214 Q HN 0.503 nan 8.270 nan 0.000 0.455 215 D N -0.145 120.267 120.400 0.020 0.000 2.263 215 D HA -0.135 4.506 4.640 0.000 0.000 0.208 215 D C 1.676 177.987 176.300 0.018 0.000 0.971 215 D CA 0.316 54.326 54.000 0.016 0.000 0.867 215 D CB 0.005 40.813 40.800 0.013 0.000 0.929 215 D HN 0.193 nan 8.370 nan 0.000 0.492 216 L N 1.877 123.114 121.223 0.024 0.000 1.971 216 L HA -0.144 4.196 4.340 0.000 0.000 0.215 216 L C -0.953 175.936 176.870 0.033 0.000 1.072 216 L CA 2.227 57.084 54.840 0.028 0.000 0.758 216 L CB -1.703 40.379 42.059 0.038 0.000 0.889 216 L HN 0.008 nan 8.230 nan 0.000 0.433 217 P HA -0.152 nan 4.420 nan 0.000 0.219 217 P C 0.460 177.776 177.300 0.027 0.000 1.146 217 P CA 1.585 64.710 63.100 0.042 0.000 0.808 217 P CB -0.403 31.324 31.700 0.045 0.000 0.779 218 N N -0.666 118.046 118.700 0.020 0.000 2.336 218 N HA 0.058 4.798 4.740 0.000 0.000 0.189 218 N C 1.662 177.177 175.510 0.008 0.000 1.113 218 N CA 0.029 53.087 53.050 0.013 0.000 0.858 218 N CB 0.060 38.553 38.487 0.011 0.000 0.970 218 N HN 0.251 nan 8.380 nan 0.000 0.471 219 I N 1.397 121.972 120.570 0.009 0.000 2.716 219 I HA -0.089 4.082 4.170 0.000 0.000 0.259 219 I C -0.308 175.809 176.117 -0.001 0.000 1.172 219 I CA 0.635 61.935 61.300 0.001 0.000 1.478 219 I CB -0.001 37.995 38.000 -0.005 0.000 1.104 219 I HN 0.045 nan 8.210 nan 0.000 0.439 220 E N 2.372 122.577 120.200 0.007 0.000 2.272 220 E HA -0.287 4.063 4.350 0.000 0.000 0.160 220 E C -0.054 176.546 176.600 0.000 0.000 1.627 220 E CA 0.388 56.793 56.400 0.007 0.000 0.641 220 E CB -0.731 28.972 29.700 0.005 0.000 1.060 220 E HN 0.498 nan 8.360 nan 0.000 0.324 221 N N -0.975 117.725 118.700 -0.001 0.000 2.462 221 N HA -0.027 4.713 4.740 0.000 0.000 0.297 221 N C 0.137 175.635 175.510 -0.020 0.000 1.587 221 N CA 0.924 53.967 53.050 -0.012 0.000 3.051 221 N CB -0.414 38.062 38.487 -0.020 0.000 1.585 221 N HN 0.638 nan 8.380 nan 0.000 1.108 222 G N -0.108 108.687 108.800 -0.009 0.000 2.894 222 G HA2 0.361 4.321 3.960 0.000 0.000 0.247 222 G HA3 0.361 4.321 3.960 0.000 0.000 0.247 222 G C 0.176 175.048 174.900 -0.047 0.000 1.442 222 G CA 0.196 45.290 45.100 -0.010 0.000 0.897 222 G HN 1.130 nan 8.290 nan 0.000 0.550 223 G N -2.874 105.893 108.800 -0.055 0.000 2.321 223 G HA2 0.604 4.565 3.960 0.000 0.000 0.296 223 G HA3 0.604 4.565 3.960 0.000 0.000 0.296 223 G C -1.497 173.360 174.900 -0.071 0.000 1.287 223 G CA 0.349 45.382 45.100 -0.112 0.000 0.846 223 G HN 1.760 nan 8.290 nan 0.000 0.508 224 V N 0.855 120.717 119.914 -0.087 0.000 2.384 224 V HA 0.740 4.861 4.120 0.000 0.000 0.287 224 V C 0.547 176.728 176.094 0.144 0.000 1.020 224 V CA 0.089 62.427 62.300 0.062 0.000 0.850 224 V CB 0.850 32.778 31.823 0.175 0.000 0.987 224 V HN 1.469 nan 8.190 nan 0.000 0.436 225 A N 4.380 127.261 122.820 0.100 0.000 2.337 225 A HA 0.882 5.203 4.320 0.000 0.000 0.331 225 A C -0.856 176.744 177.584 0.026 0.000 1.137 225 A CA -0.680 51.399 52.037 0.071 0.000 0.807 225 A CB 2.009 21.037 19.000 0.046 0.000 1.250 225 A HN 0.940 nan 8.150 nan 0.000 0.468 226 V N 3.631 123.525 119.914 -0.034 0.000 2.419 226 V HA 0.399 4.519 4.120 0.000 0.000 0.287 226 V C -0.929 175.132 176.094 -0.055 0.000 1.017 226 V CA -0.452 61.789 62.300 -0.099 0.000 0.844 226 V CB 1.080 32.716 31.823 -0.312 0.000 1.011 226 V HN 0.810 nan 8.190 nan 0.000 0.429 227 L N 7.785 128.993 121.223 -0.025 0.000 2.422 227 L HA 0.372 4.712 4.340 0.000 0.000 0.256 227 L C 0.739 177.606 176.870 -0.005 0.000 1.202 227 L CA -0.160 54.676 54.840 -0.007 0.000 1.119 227 L CB 0.782 42.845 42.059 0.007 0.000 1.383 227 L HN 0.873 nan 8.230 nan 0.000 0.411 228 T N -1.907 112.640 114.554 -0.011 0.000 2.918 228 T HA 0.408 4.758 4.350 0.000 0.000 0.302 228 T C 1.194 175.904 174.700 0.016 0.000 1.045 228 T CA 0.225 62.328 62.100 0.004 0.000 1.114 228 T CB 1.585 70.456 68.868 0.005 0.000 0.965 228 T HN 0.708 nan 8.240 nan 0.000 0.540 229 G N 1.264 110.079 108.800 0.025 0.000 2.157 229 G HA2 -0.176 3.784 3.960 0.000 0.000 0.248 229 G HA3 -0.176 3.784 3.960 0.000 0.000 0.248 229 G C 0.010 174.926 174.900 0.027 0.000 0.979 229 G CA -0.026 45.091 45.100 0.028 0.000 0.650 229 G HN 0.816 nan 8.290 nan 0.000 0.529 230 K N -0.294 120.121 120.400 0.025 0.000 2.352 230 K HA 0.784 5.105 4.320 0.000 0.000 0.240 230 K C -0.350 176.268 176.600 0.030 0.000 1.017 230 K CA -0.887 55.416 56.287 0.027 0.000 0.851 230 K CB 2.287 34.802 32.500 0.024 0.000 1.261 230 K HN 0.221 nan 8.250 nan 0.000 0.451 231 K N 0.844 121.264 120.400 0.033 0.000 2.535 231 K HA 0.252 4.572 4.320 0.000 0.000 0.250 231 K C -1.121 175.504 176.600 0.042 0.000 0.948 231 K CA -0.595 55.714 56.287 0.037 0.000 0.796 231 K CB 1.785 34.309 32.500 0.040 0.000 1.216 231 K HN 0.284 nan 8.250 nan 0.000 0.432 232 V N 4.919 124.857 119.914 0.040 0.000 2.521 232 V HA 0.029 4.149 4.120 0.000 0.000 0.286 232 V C 1.002 177.133 176.094 0.061 0.000 1.034 232 V CA 0.098 62.427 62.300 0.047 0.000 1.045 232 V CB 0.978 32.817 31.823 0.028 0.000 0.974 232 V HN 0.713 nan 8.190 nan 0.000 0.480 233 V N 1.377 121.342 119.914 0.084 0.000 3.451 233 V HA 0.431 4.551 4.120 0.000 0.000 0.288 233 V C 0.208 176.394 176.094 0.152 0.000 1.502 233 V CA 0.170 62.529 62.300 0.098 0.000 1.026 233 V CB -0.417 31.457 31.823 0.086 0.000 0.840 233 V HN 0.918 nan 8.190 nan 0.000 0.437 234 H N -0.012 119.083 119.070 0.041 0.000 3.149 234 H HA 0.699 5.255 4.556 0.000 0.000 0.334 234 H C -1.614 173.745 175.328 0.051 0.000 1.000 234 H CA -0.477 55.598 56.048 0.044 0.000 1.415 234 H CB 1.748 31.534 29.762 0.040 0.000 1.819 234 H HN 0.286 nan 8.280 nan 0.000 0.486 235 L N 3.766 124.808 121.223 -0.301 0.000 2.322 235 L HA 0.431 4.771 4.340 0.000 0.000 0.279 235 L C -0.860 175.855 176.870 -0.260 0.000 1.036 235 L CA -0.219 54.525 54.840 -0.159 0.000 0.807 235 L CB 1.486 43.482 42.059 -0.106 0.000 1.226 235 L HN 0.770 nan 8.230 nan 0.000 0.433 236 D N 2.725 123.134 120.400 0.015 0.000 2.358 236 D HA 0.212 4.853 4.640 0.000 0.000 0.253 236 D C 0.512 176.864 176.300 0.088 0.000 1.288 236 D CA -0.314 53.717 54.000 0.052 0.000 0.950 236 D CB 1.412 42.306 40.800 0.157 0.000 1.197 236 D HN 0.264 nan 8.370 nan 0.000 0.550 237 V N 4.443 124.393 119.914 0.059 0.000 2.307 237 V HA -0.170 3.951 4.120 0.000 0.000 0.245 237 V C 2.433 178.539 176.094 0.019 0.000 1.045 237 V CA 1.517 63.861 62.300 0.074 0.000 1.024 237 V CB -0.310 31.534 31.823 0.036 0.000 0.651 237 V HN 0.489 nan 8.190 nan 0.000 0.449 238 R N 0.397 120.900 120.500 0.004 0.000 2.075 238 R HA -0.047 4.293 4.340 0.000 0.000 0.232 238 R C 2.316 178.593 176.300 -0.039 0.000 1.126 238 R CA 1.384 57.475 56.100 -0.016 0.000 0.963 238 R CB -0.697 29.601 30.300 -0.004 0.000 0.858 238 R HN 0.562 nan 8.270 nan 0.000 0.435 239 G N 0.451 109.238 108.800 -0.022 0.000 2.848 239 G HA2 -0.142 3.818 3.960 0.000 0.000 0.208 239 G HA3 -0.142 3.818 3.960 0.000 0.000 0.208 239 G C 0.143 174.967 174.900 -0.125 0.000 1.152 239 G CA -0.252 44.824 45.100 -0.040 0.000 0.789 239 G HN 0.316 nan 8.290 nan 0.000 0.531 240 N N -0.616 117.950 118.700 -0.224 0.000 2.716 240 N HA -0.171 4.570 4.740 0.000 0.000 0.250 240 N C -0.029 175.082 175.510 -0.664 0.000 1.033 240 N CA 1.619 54.247 53.050 -0.704 0.000 0.727 240 N CB -0.937 37.098 38.487 -0.754 0.000 0.950 240 N HN 0.648 nan 8.380 nan 0.000 0.541 241 M N -3.209 116.344 119.600 -0.078 0.000 2.470 241 M HA 0.594 5.074 4.480 0.000 0.000 0.285 241 M C -0.118 176.342 176.300 0.267 0.000 1.213 241 M CA -1.091 54.294 55.300 0.141 0.000 0.901 241 M CB 1.682 34.312 32.600 0.051 0.000 1.718 241 M HN -0.151 nan 8.290 nan 0.000 0.469 242 V N -0.823 119.242 119.914 0.253 0.000 3.369 242 V HA 0.752 4.872 4.120 0.000 0.000 0.309 242 V C -0.473 175.719 176.094 0.163 0.000 1.069 242 V CA -0.647 61.763 62.300 0.184 0.000 1.042 242 V CB 1.400 33.288 31.823 0.109 0.000 1.192 242 V HN 0.925 nan 8.190 nan 0.000 0.447 243 K N 1.400 121.894 120.400 0.157 0.000 2.507 243 K HA 0.583 4.903 4.320 0.000 0.000 0.252 243 K C -1.207 175.445 176.600 0.087 0.000 0.943 243 K CA -0.543 55.811 56.287 0.112 0.000 0.808 243 K CB 1.961 34.527 32.500 0.109 0.000 1.142 243 K HN 0.618 nan 8.250 nan 0.000 0.426 244 L N 2.443 123.702 121.223 0.061 0.000 2.453 244 L HA 0.054 4.394 4.340 0.000 0.000 0.261 244 L C 1.688 178.585 176.870 0.045 0.000 1.179 244 L CA -0.300 54.570 54.840 0.049 0.000 0.813 244 L CB 0.318 42.401 42.059 0.039 0.000 1.110 244 L HN 0.737 nan 8.230 nan 0.000 0.466 245 N N 0.676 119.401 118.700 0.042 0.000 2.137 245 N HA -0.270 4.470 4.740 0.000 0.000 0.190 245 N C 0.884 176.412 175.510 0.030 0.000 1.017 245 N CA 1.738 54.811 53.050 0.038 0.000 0.859 245 N CB -0.559 37.950 38.487 0.037 0.000 1.002 245 N HN 0.749 nan 8.380 nan 0.000 0.428 246 D N -2.632 117.784 120.400 0.027 0.000 2.363 246 D HA 0.181 4.821 4.640 0.000 0.000 0.226 246 D C 1.384 177.695 176.300 0.019 0.000 1.020 246 D CA 0.540 54.553 54.000 0.022 0.000 0.892 246 D CB -0.294 40.519 40.800 0.021 0.000 0.900 246 D HN 0.462 nan 8.370 nan 0.000 0.531 247 G N -0.042 108.771 108.800 0.020 0.000 2.234 247 G HA2 -0.306 3.654 3.960 0.000 0.000 0.235 247 G HA3 -0.306 3.654 3.960 0.000 0.000 0.235 247 G C 0.538 175.447 174.900 0.014 0.000 0.997 247 G CA 0.214 45.321 45.100 0.013 0.000 0.623 247 G HN 0.813 nan 8.290 nan 0.000 0.514 248 S N 0.130 115.842 115.700 0.020 0.000 2.573 248 S HA 0.564 5.034 4.470 0.000 0.000 0.277 248 S C -0.019 174.599 174.600 0.031 0.000 1.346 248 S CA 0.273 58.487 58.200 0.023 0.000 1.034 248 S CB 1.512 64.727 63.200 0.025 0.000 0.879 248 S HN 0.632 nan 8.310 nan 0.000 0.528 249 Q N 0.492 120.312 119.800 0.032 0.000 2.365 249 Q HA 0.670 5.010 4.340 0.000 0.000 0.269 249 Q C -1.090 174.938 176.000 0.047 0.000 1.061 249 Q CA -0.513 55.316 55.803 0.043 0.000 0.816 249 Q CB 2.053 30.813 28.738 0.036 0.000 1.325 249 Q HN 0.709 nan 8.270 nan 0.000 0.446 250 I N 1.555 122.160 120.570 0.058 0.000 2.468 250 I HA 0.246 4.416 4.170 0.000 0.000 0.285 250 I C -0.213 175.931 176.117 0.046 0.000 1.039 250 I CA -0.798 60.529 61.300 0.046 0.000 1.074 250 I CB 2.070 40.094 38.000 0.041 0.000 1.228 250 I HN 0.575 nan 8.210 nan 0.000 0.436 251 T N 3.317 117.858 114.554 -0.022 0.000 2.832 251 T HA 0.570 4.920 4.350 0.000 0.000 0.296 251 T C -0.452 174.039 174.700 -0.348 0.000 0.968 251 T CA -0.431 61.600 62.100 -0.115 0.000 1.107 251 T CB 0.551 69.431 68.868 0.020 0.000 0.916 251 T HN 0.357 nan 8.240 nan 0.000 0.517 252 F N 0.225 120.013 119.950 -0.269 0.000 2.538 252 F HA 0.701 5.228 4.527 0.000 0.000 0.325 252 F C 0.702 176.403 175.800 -0.165 0.000 1.066 252 F CA -1.438 56.390 58.000 -0.286 0.000 0.946 252 F CB 1.507 40.421 39.000 -0.144 0.000 1.199 252 F HN 0.549 nan 8.300 nan 0.000 0.473 253 E N 0.164 120.371 120.200 0.013 0.000 2.251 253 E HA 0.158 4.509 4.350 0.000 0.000 0.194 253 E C -0.430 176.277 176.600 0.178 0.000 0.964 253 E CA 0.396 56.799 56.400 0.004 0.000 0.868 253 E CB 0.320 29.998 29.700 -0.037 0.000 0.828 253 E HN 0.276 nan 8.360 nan 0.000 0.481 254 K N 0.674 121.238 120.400 0.272 0.000 2.565 254 K HA 0.320 4.640 4.320 0.000 0.000 0.249 254 K C -1.385 175.334 176.600 0.198 0.000 0.958 254 K CA -0.493 55.981 56.287 0.312 0.000 0.806 254 K CB 1.958 34.502 32.500 0.073 0.000 1.194 254 K HN 0.040 nan 8.250 nan 0.000 0.434 255 C N 3.851 123.173 119.300 0.036 0.000 2.561 255 C HA 0.802 5.262 4.460 0.000 0.000 0.319 255 C C -1.200 173.746 174.990 -0.073 0.000 1.198 255 C CA -0.819 57.964 59.018 -0.392 0.000 1.665 255 C CB 0.714 27.594 27.740 -1.434 0.000 2.258 255 C HN 0.837 nan 8.230 nan 0.000 0.493 256 L N 5.364 126.523 121.223 -0.107 0.000 2.408 256 L HA 0.729 5.070 4.340 0.000 0.000 0.268 256 L C -1.068 175.741 176.870 -0.103 0.000 0.986 256 L CA -0.253 54.570 54.840 -0.029 0.000 0.820 256 L CB 1.641 43.699 42.059 -0.002 0.000 1.303 256 L HN 0.710 nan 8.230 nan 0.000 0.411 257 I N 5.457 125.956 120.570 -0.119 0.000 2.388 257 I HA 0.514 4.684 4.170 0.000 0.000 0.281 257 I C -0.018 176.055 176.117 -0.074 0.000 1.046 257 I CA -0.247 60.951 61.300 -0.169 0.000 1.187 257 I CB 1.526 39.286 38.000 -0.400 0.000 1.351 257 I HN 0.779 nan 8.210 nan 0.000 0.472 258 A N 3.639 126.449 122.820 -0.017 0.000 3.165 258 A HA 0.340 4.660 4.320 0.000 0.000 0.331 258 A C 1.003 178.622 177.584 0.058 0.000 1.034 258 A CA -0.395 51.660 52.037 0.031 0.000 0.906 258 A CB -0.402 18.606 19.000 0.013 0.000 1.054 258 A HN 0.701 nan 8.150 nan 0.000 0.484 259 T N -2.582 112.034 114.554 0.103 0.000 3.129 259 T HA 0.406 4.757 4.350 0.000 0.000 0.251 259 T C 1.469 176.235 174.700 0.110 0.000 1.117 259 T CA 0.940 63.107 62.100 0.110 0.000 1.034 259 T CB -0.250 68.713 68.868 0.159 0.000 0.968 259 T HN 1.796 nan 8.240 nan 0.000 0.526 260 G N 1.253 110.122 108.800 0.116 0.000 2.651 260 G HA2 0.136 4.096 3.960 0.000 0.000 0.315 260 G HA3 0.136 4.096 3.960 0.000 0.000 0.315 260 G C 0.233 175.193 174.900 0.100 0.000 1.258 260 G CA 0.107 45.270 45.100 0.105 0.000 1.002 260 G HN 1.549 nan 8.290 nan 0.000 0.551 261 G N -2.633 106.216 108.800 0.082 0.000 2.677 261 G HA2 0.689 4.650 3.960 0.000 0.000 0.291 261 G HA3 0.689 4.650 3.960 0.000 0.000 0.291 261 G C -0.976 173.962 174.900 0.063 0.000 1.435 261 G CA 0.708 45.850 45.100 0.069 0.000 0.826 261 G HN 1.139 nan 8.290 nan 0.000 0.491 262 T N 2.835 117.421 114.554 0.054 0.000 2.767 262 T HA 0.566 4.916 4.350 0.000 0.000 0.284 262 T C -2.503 172.229 174.700 0.055 0.000 0.973 262 T CA -0.931 61.201 62.100 0.053 0.000 0.996 262 T CB 1.823 70.718 68.868 0.045 0.000 0.927 262 T HN 0.243 nan 8.240 nan 0.000 0.456 263 P HA 0.110 nan 4.420 nan 0.000 0.267 263 P C 0.043 177.377 177.300 0.057 0.000 1.200 263 P CA -0.351 62.792 63.100 0.071 0.000 0.772 263 P CB 0.479 32.235 31.700 0.093 0.000 0.855 264 R N 1.476 122.006 120.500 0.050 0.000 2.537 264 R HA 0.192 4.532 4.340 0.000 0.000 0.280 264 R C 1.028 177.352 176.300 0.040 0.000 1.058 264 R CA 0.082 56.206 56.100 0.039 0.000 1.057 264 R CB 0.084 30.404 30.300 0.032 0.000 0.973 264 R HN 0.596 nan 8.270 nan 0.000 0.438 265 S N 2.307 118.026 115.700 0.032 0.000 2.671 265 S HA 0.365 4.835 4.470 0.000 0.000 0.272 265 S C -0.214 174.400 174.600 0.022 0.000 1.174 265 S CA -0.844 57.373 58.200 0.028 0.000 1.004 265 S CB 0.847 64.061 63.200 0.024 0.000 1.077 265 S HN 0.380 nan 8.310 nan 0.000 0.553 266 L N 2.016 123.249 121.223 0.017 0.000 2.345 266 L HA 0.414 4.754 4.340 0.000 0.000 0.274 266 L C 1.353 178.227 176.870 0.007 0.000 0.999 266 L CA 0.242 55.089 54.840 0.012 0.000 0.849 266 L CB 1.094 43.160 42.059 0.012 0.000 1.220 266 L HN 1.030 nan 8.230 nan 0.000 0.422 267 S N 3.599 119.302 115.700 0.006 0.000 2.421 267 S HA -0.293 4.177 4.470 0.000 0.000 0.239 267 S C 1.792 176.393 174.600 0.001 0.000 1.054 267 S CA 1.628 59.830 58.200 0.003 0.000 1.035 267 S CB -0.376 62.826 63.200 0.002 0.000 0.840 267 S HN 0.799 nan 8.310 nan 0.000 0.475 268 A N 1.336 124.155 122.820 -0.001 0.000 1.972 268 A HA 0.135 4.455 4.320 0.000 0.000 0.219 268 A C 2.199 179.779 177.584 -0.006 0.000 1.169 268 A CA 1.438 53.472 52.037 -0.004 0.000 0.635 268 A CB -0.687 18.309 19.000 -0.006 0.000 0.810 268 A HN 0.666 nan 8.150 nan 0.000 0.446 269 I N -0.363 120.204 120.570 -0.005 0.000 2.928 269 I HA -0.111 4.059 4.170 0.000 0.000 0.266 269 I C 1.266 177.381 176.117 -0.004 0.000 1.234 269 I CA 0.640 61.935 61.300 -0.008 0.000 1.483 269 I CB -0.110 37.884 38.000 -0.009 0.000 1.097 269 I HN 0.233 nan 8.210 nan 0.000 0.455 270 D N 0.810 121.210 120.400 0.000 0.000 2.183 270 D HA -0.043 4.598 4.640 0.000 0.000 0.205 270 D C 2.208 178.509 176.300 0.001 0.000 0.962 270 D CA 0.791 54.793 54.000 0.002 0.000 0.849 270 D CB -0.079 40.724 40.800 0.005 0.000 0.978 270 D HN 0.242 nan 8.370 nan 0.000 0.488 271 R N 0.969 121.469 120.500 -0.001 0.000 2.148 271 R HA 0.074 4.414 4.340 0.000 0.000 0.227 271 R C 1.224 177.523 176.300 -0.002 0.000 1.103 271 R CA 0.391 56.490 56.100 -0.001 0.000 0.983 271 R CB -0.039 30.259 30.300 -0.002 0.000 0.874 271 R HN 0.041 nan 8.270 nan 0.000 0.451 272 A N 0.538 123.356 122.820 -0.004 0.000 2.346 272 A HA 0.389 4.709 4.320 0.000 0.000 0.255 272 A C 0.693 178.275 177.584 -0.004 0.000 1.113 272 A CA 0.147 52.180 52.037 -0.006 0.000 0.798 272 A CB -0.162 18.832 19.000 -0.010 0.000 1.073 272 A HN 0.321 nan 8.150 nan 0.000 0.502 273 G N -2.144 106.653 108.800 -0.004 0.000 2.651 273 G HA2 0.467 4.427 3.960 0.000 0.000 0.260 273 G HA3 0.467 4.427 3.960 0.000 0.000 0.260 273 G C 1.037 175.937 174.900 -0.001 0.000 1.216 273 G CA 0.217 45.316 45.100 -0.002 0.000 0.913 273 G HN 1.411 nan 8.290 nan 0.000 0.535 274 A N -0.863 121.958 122.820 0.002 0.000 2.066 274 A HA 0.045 4.365 4.320 0.000 0.000 0.218 274 A C 2.082 179.668 177.584 0.004 0.000 1.157 274 A CA 1.940 53.979 52.037 0.005 0.000 0.670 274 A CB -0.313 18.691 19.000 0.008 0.000 0.804 274 A HN 0.625 nan 8.150 nan 0.000 0.453 275 E N 0.215 120.416 120.200 0.002 0.000 2.051 275 E HA -0.136 4.214 4.350 0.000 0.000 0.192 275 E C 1.992 178.589 176.600 -0.006 0.000 0.991 275 E CA 1.731 58.132 56.400 0.002 0.000 0.799 275 E CB -0.628 29.073 29.700 0.001 0.000 0.748 275 E HN 0.381 nan 8.360 nan 0.000 0.449 276 V N 0.276 120.182 119.914 -0.013 0.000 2.379 276 V HA -0.178 3.942 4.120 0.000 0.000 0.245 276 V C 2.030 178.102 176.094 -0.035 0.000 1.044 276 V CA 2.176 64.460 62.300 -0.027 0.000 1.036 276 V CB -0.376 31.431 31.823 -0.026 0.000 0.664 276 V HN 0.195 nan 8.190 nan 0.000 0.453 277 K N 1.107 121.496 120.400 -0.020 0.000 2.113 277 K HA -0.191 4.129 4.320 0.000 0.000 0.208 277 K C 2.472 179.064 176.600 -0.013 0.000 1.047 277 K CA 2.018 58.296 56.287 -0.015 0.000 0.928 277 K CB -0.394 32.105 32.500 -0.001 0.000 0.716 277 K HN 0.783 nan 8.250 nan 0.000 0.446 278 S N 0.916 116.614 115.700 -0.003 0.000 2.355 278 S HA -0.143 4.328 4.470 0.000 0.000 0.222 278 S C 1.589 176.197 174.600 0.013 0.000 1.031 278 S CA 0.752 58.962 58.200 0.016 0.000 0.993 278 S CB -0.241 62.973 63.200 0.024 0.000 0.859 278 S HN 0.236 nan 8.310 nan 0.000 0.453 279 R N 1.731 122.212 120.500 -0.032 0.000 2.391 279 R HA 0.196 4.536 4.340 0.000 0.000 0.225 279 R C -0.433 175.594 176.300 -0.455 0.000 1.079 279 R CA 0.301 56.337 56.100 -0.106 0.000 1.147 279 R CB -0.469 29.792 30.300 -0.064 0.000 1.103 279 R HN 0.341 nan 8.270 nan 0.000 0.499 280 T N 0.338 114.733 114.554 -0.265 0.000 2.937 280 T HA 0.203 4.553 4.350 0.000 0.000 0.297 280 T C -0.077 174.606 174.700 -0.029 0.000 0.991 280 T CA -0.729 61.223 62.100 -0.247 0.000 0.990 280 T CB 2.140 70.936 68.868 -0.120 0.000 0.991 280 T HN 0.158 nan 8.240 nan 0.000 0.440 281 T N 0.770 115.378 114.554 0.089 0.000 2.940 281 T HA 0.784 5.134 4.350 0.000 0.000 0.288 281 T C -0.636 174.164 174.700 0.165 0.000 1.033 281 T CA -0.961 61.248 62.100 0.181 0.000 1.033 281 T CB 0.809 69.850 68.868 0.288 0.000 1.079 281 T HN 0.326 nan 8.240 nan 0.000 0.496 282 L N 2.443 123.763 121.223 0.162 0.000 2.408 282 L HA 0.436 4.776 4.340 0.000 0.000 0.257 282 L C -0.441 176.551 176.870 0.204 0.000 1.053 282 L CA -0.723 54.214 54.840 0.162 0.000 0.922 282 L CB 0.503 42.625 42.059 0.106 0.000 1.261 282 L HN 0.674 nan 8.230 nan 0.000 0.458 283 F N 3.313 123.330 119.950 0.113 0.000 2.571 283 F HA 0.151 4.678 4.527 0.000 0.000 0.384 283 F C 1.244 177.125 175.800 0.134 0.000 1.058 283 F CA 0.898 58.981 58.000 0.139 0.000 1.200 283 F CB 0.227 39.322 39.000 0.158 0.000 1.077 283 F HN 0.551 nan 8.300 nan 0.000 0.558 284 R N 2.847 123.180 120.500 -0.278 0.000 2.760 284 R HA 0.090 4.430 4.340 0.000 0.000 0.065 284 R C 0.137 176.326 176.300 -0.184 0.000 0.816 284 R CA -0.271 55.751 56.100 -0.129 0.000 2.689 284 R CB -0.012 30.302 30.300 0.024 0.000 1.401 284 R HN 0.553 nan 8.270 nan 0.000 0.503 285 K N 0.374 120.666 120.400 -0.180 0.000 2.583 285 K HA 0.327 4.648 4.320 0.000 0.000 0.266 285 K C 1.114 177.607 176.600 -0.178 0.000 1.037 285 K CA -0.138 56.113 56.287 -0.061 0.000 0.996 285 K CB 0.414 32.915 32.500 0.002 0.000 1.307 285 K HN 0.018 nan 8.250 nan 0.000 0.502 286 I N 0.166 120.645 120.570 -0.151 0.000 2.731 286 I HA -0.053 4.117 4.170 0.000 0.000 0.260 286 I C 2.105 178.182 176.117 -0.067 0.000 1.138 286 I CA 0.726 61.898 61.300 -0.214 0.000 1.461 286 I CB -0.271 37.481 38.000 -0.412 0.000 1.128 286 I HN 0.846 nan 8.210 nan 0.000 0.438 287 G N 1.104 109.879 108.800 -0.042 0.000 2.503 287 G HA2 -0.278 3.682 3.960 0.000 0.000 0.221 287 G HA3 -0.278 3.682 3.960 0.000 0.000 0.221 287 G C 1.172 176.067 174.900 -0.008 0.000 1.131 287 G CA 1.341 46.435 45.100 -0.009 0.000 0.756 287 G HN 0.301 nan 8.290 nan 0.000 0.572 288 D N -0.417 119.954 120.400 -0.048 0.000 2.183 288 D HA -0.021 4.620 4.640 0.000 0.000 0.205 288 D C 1.943 178.265 176.300 0.038 0.000 0.962 288 D CA 0.211 54.190 54.000 -0.036 0.000 0.849 288 D CB -0.409 40.296 40.800 -0.159 0.000 0.978 288 D HN 0.352 nan 8.370 nan 0.000 0.488 289 F N 2.223 122.054 119.950 -0.198 0.000 2.102 289 F HA -0.146 4.381 4.527 0.000 0.000 0.298 289 F C 2.304 178.104 175.800 0.000 0.000 1.105 289 F CA 1.494 59.541 58.000 0.079 0.000 1.239 289 F CB 0.064 39.015 39.000 -0.082 0.000 0.991 289 F HN -0.242 nan 8.300 nan 0.000 0.474 290 R N 0.297 120.741 120.500 -0.094 0.000 2.073 290 R HA -0.125 4.216 4.340 0.000 0.000 0.234 290 R C 2.516 178.691 176.300 -0.207 0.000 1.134 290 R CA 1.204 57.176 56.100 -0.214 0.000 0.952 290 R CB -0.931 29.352 30.300 -0.029 0.000 0.850 290 R HN 0.447 nan 8.270 nan 0.000 0.433 291 A N 1.407 124.174 122.820 -0.088 0.000 1.865 291 A HA -0.204 4.116 4.320 0.000 0.000 0.217 291 A C 2.057 179.593 177.584 -0.079 0.000 1.191 291 A CA 1.255 53.260 52.037 -0.052 0.000 0.623 291 A CB -0.663 18.345 19.000 0.013 0.000 0.826 291 A HN 0.219 nan 8.150 nan 0.000 0.444 292 L N 0.136 121.351 121.223 -0.012 0.000 1.943 292 L HA -0.203 4.137 4.340 0.000 0.000 0.215 292 L C 2.443 179.290 176.870 -0.038 0.000 1.074 292 L CA 2.771 57.627 54.840 0.026 0.000 0.759 292 L CB -0.911 41.320 42.059 0.287 0.000 0.888 292 L HN 0.583 nan 8.230 nan 0.000 0.433 293 E N -0.058 120.018 120.200 -0.206 0.000 2.147 293 E HA -0.324 4.026 4.350 0.000 0.000 0.199 293 E C 2.205 178.684 176.600 -0.202 0.000 1.005 293 E CA 1.881 58.071 56.400 -0.350 0.000 0.810 293 E CB -0.114 28.951 29.700 -1.057 0.000 0.736 293 E HN 0.556 nan 8.360 nan 0.000 0.460 294 K N 0.034 120.316 120.400 -0.197 0.000 1.985 294 K HA -0.119 4.201 4.320 0.000 0.000 0.210 294 K C 2.477 179.016 176.600 -0.102 0.000 1.047 294 K CA 1.570 57.780 56.287 -0.128 0.000 0.932 294 K CB -0.221 32.215 32.500 -0.107 0.000 0.716 294 K HN 0.124 nan 8.250 nan 0.000 0.439 295 I N 1.326 121.818 120.570 -0.130 0.000 2.194 295 I HA -0.339 3.831 4.170 0.000 0.000 0.246 295 I C 2.360 178.418 176.117 -0.100 0.000 1.093 295 I CA 1.651 62.859 61.300 -0.154 0.000 1.355 295 I CB -0.481 37.311 38.000 -0.346 0.000 1.046 295 I HN 0.271 nan 8.210 nan 0.000 0.413 296 S N 0.528 116.189 115.700 -0.065 0.000 2.469 296 S HA -0.169 4.301 4.470 0.000 0.000 0.238 296 S C 1.946 176.536 174.600 -0.016 0.000 0.998 296 S CA 0.850 59.038 58.200 -0.020 0.000 0.957 296 S CB -0.427 62.803 63.200 0.050 0.000 0.764 296 S HN 0.428 nan 8.310 nan 0.000 0.514 297 R N 0.200 120.683 120.500 -0.028 0.000 2.334 297 R HA 0.328 4.668 4.340 0.000 0.000 0.220 297 R C 1.604 177.889 176.300 -0.025 0.000 0.917 297 R CA 0.299 56.385 56.100 -0.024 0.000 1.073 297 R CB 0.175 30.457 30.300 -0.030 0.000 1.056 297 R HN 0.580 nan 8.270 nan 0.000 0.506 298 E N -1.005 119.177 120.200 -0.030 0.000 2.444 298 E HA 0.022 4.372 4.350 0.000 0.000 0.203 298 E C 0.345 176.936 176.600 -0.016 0.000 0.847 298 E CA 0.216 56.601 56.400 -0.024 0.000 1.142 298 E CB 0.723 30.404 29.700 -0.031 0.000 1.125 298 E HN 0.083 nan 8.360 nan 0.000 0.521 299 V N -0.004 119.900 119.914 -0.018 0.000 3.336 299 V HA 0.374 4.495 4.120 0.000 0.000 0.314 299 V C 0.664 176.755 176.094 -0.005 0.000 1.088 299 V CA -0.545 61.753 62.300 -0.004 0.000 1.033 299 V CB 1.699 33.527 31.823 0.009 0.000 1.181 299 V HN -0.031 nan 8.190 nan 0.000 0.449 300 K N 0.336 120.736 120.400 0.001 0.000 2.354 300 K HA 0.345 4.665 4.320 0.000 0.000 0.194 300 K C 0.514 177.111 176.600 -0.005 0.000 1.045 300 K CA 0.981 57.266 56.287 -0.003 0.000 1.026 300 K CB 0.195 32.694 32.500 -0.003 0.000 0.866 300 K HN 1.003 nan 8.250 nan 0.000 0.530 301 S N 0.319 116.020 115.700 0.003 0.000 2.653 301 S HA 0.432 4.903 4.470 0.000 0.000 0.268 301 S C -1.273 173.338 174.600 0.019 0.000 1.153 301 S CA -0.832 57.368 58.200 0.001 0.000 1.036 301 S CB 0.141 63.339 63.200 -0.003 0.000 1.103 301 S HN 0.129 nan 8.310 nan 0.000 0.466 302 I N 4.514 125.090 120.570 0.010 0.000 2.339 302 I HA 0.326 4.497 4.170 0.000 0.000 0.290 302 I C 0.209 176.329 176.117 0.006 0.000 0.994 302 I CA -0.445 60.875 61.300 0.034 0.000 1.191 302 I CB 1.955 39.963 38.000 0.013 0.000 1.343 302 I HN 0.502 nan 8.210 nan 0.000 0.458 303 T N 5.658 120.222 114.554 0.016 0.000 2.875 303 T HA 0.457 4.807 4.350 0.000 0.000 0.284 303 T C -0.155 174.545 174.700 -0.001 0.000 0.995 303 T CA -0.460 61.634 62.100 -0.009 0.000 1.060 303 T CB 2.076 70.932 68.868 -0.020 0.000 0.967 303 T HN 0.194 nan 8.240 nan 0.000 0.476 304 V N 4.138 124.045 119.914 -0.011 0.000 2.444 304 V HA 0.438 4.558 4.120 0.000 0.000 0.294 304 V C -0.293 175.817 176.094 0.027 0.000 1.022 304 V CA -0.794 61.507 62.300 0.001 0.000 0.850 304 V CB 1.441 33.248 31.823 -0.026 0.000 0.992 304 V HN 0.781 nan 8.190 nan 0.000 0.426 305 I N 4.541 125.133 120.570 0.037 0.000 2.336 305 I HA 0.783 4.953 4.170 0.000 0.000 0.292 305 I C 0.631 176.800 176.117 0.087 0.000 0.991 305 I CA -0.074 61.263 61.300 0.061 0.000 1.227 305 I CB 1.514 39.536 38.000 0.036 0.000 1.366 305 I HN 0.825 nan 8.210 nan 0.000 0.466 306 G N 3.416 112.307 108.800 0.152 0.000 2.957 306 G HA2 0.087 4.048 3.960 0.000 0.000 0.636 306 G HA3 0.087 4.048 3.960 0.000 0.000 0.636 306 G C 0.024 174.944 174.900 0.034 0.000 1.401 306 G CA -0.458 44.696 45.100 0.089 0.000 0.941 306 G HN 0.899 nan 8.290 nan 0.000 0.610 307 G N 0.277 108.942 108.800 -0.225 0.000 3.284 307 G HA2 0.579 4.540 3.960 0.000 0.000 0.236 307 G HA3 0.579 4.540 3.960 0.000 0.000 0.236 307 G C 1.095 175.661 174.900 -0.557 0.000 1.158 307 G CA 1.079 45.671 45.100 -0.847 0.000 0.774 307 G HN 1.348 nan 8.290 nan 0.000 0.545 308 G N -0.282 108.341 108.800 -0.295 0.000 2.712 308 G HA2 0.295 4.255 3.960 0.000 0.000 0.258 308 G HA3 0.295 4.255 3.960 0.000 0.000 0.258 308 G C 0.600 175.356 174.900 -0.241 0.000 1.241 308 G CA -0.546 44.421 45.100 -0.223 0.000 0.923 308 G HN 0.056 nan 8.290 nan 0.000 0.548 309 F N -0.707 119.189 119.950 -0.090 0.000 2.113 309 F HA -0.029 4.498 4.527 0.000 0.000 0.297 309 F C 2.485 178.296 175.800 0.020 0.000 1.103 309 F CA 0.821 58.814 58.000 -0.011 0.000 1.248 309 F CB -0.403 38.670 39.000 0.122 0.000 0.999 309 F HN 0.266 nan 8.300 nan 0.000 0.475 310 L N 0.712 122.072 121.223 0.229 0.000 1.944 310 L HA -0.160 4.181 4.340 0.000 0.000 0.218 310 L C 2.650 179.542 176.870 0.037 0.000 1.075 310 L CA 2.314 57.238 54.840 0.140 0.000 0.767 310 L CB -1.604 40.547 42.059 0.153 0.000 0.890 310 L HN 0.217 nan 8.230 nan 0.000 0.434 311 G N -1.639 107.165 108.800 0.008 0.000 2.663 311 G HA2 -0.394 3.566 3.960 0.000 0.000 0.222 311 G HA3 -0.394 3.566 3.960 0.000 0.000 0.222 311 G C 1.606 176.473 174.900 -0.054 0.000 1.146 311 G CA 1.481 46.561 45.100 -0.033 0.000 0.764 311 G HN 0.529 nan 8.290 nan 0.000 0.608 312 S N 0.099 115.762 115.700 -0.062 0.000 2.377 312 S HA 0.019 4.489 4.470 0.000 0.000 0.223 312 S C 2.124 176.719 174.600 -0.008 0.000 1.030 312 S CA 1.180 59.348 58.200 -0.053 0.000 0.970 312 S CB -0.130 63.003 63.200 -0.110 0.000 0.830 312 S HN 0.607 nan 8.310 nan 0.000 0.473 313 E N 1.282 121.501 120.200 0.033 0.000 2.031 313 E HA -0.116 4.235 4.350 0.000 0.000 0.193 313 E C 2.041 178.593 176.600 -0.080 0.000 0.994 313 E CA 0.932 57.367 56.400 0.058 0.000 0.800 313 E CB -0.331 29.439 29.700 0.117 0.000 0.752 313 E HN 0.355 nan 8.360 nan 0.000 0.447 314 L N 0.652 121.768 121.223 -0.179 0.000 1.978 314 L HA -0.300 4.041 4.340 0.000 0.000 0.218 314 L C 2.638 179.288 176.870 -0.368 0.000 1.075 314 L CA 1.458 56.062 54.840 -0.393 0.000 0.767 314 L CB -0.579 41.259 42.059 -0.370 0.000 0.890 314 L HN 0.189 nan 8.230 nan 0.000 0.434 315 A N -1.190 121.507 122.820 -0.205 0.000 1.940 315 A HA -0.250 4.070 4.320 0.000 0.000 0.219 315 A C 2.358 179.854 177.584 -0.148 0.000 1.176 315 A CA 2.021 53.965 52.037 -0.155 0.000 0.631 315 A CB -1.181 17.781 19.000 -0.063 0.000 0.814 315 A HN 0.607 nan 8.150 nan 0.000 0.446 316 C N -1.224 118.019 119.300 -0.095 0.000 2.446 316 C HA 0.124 4.584 4.460 0.000 0.000 0.277 316 C C 3.317 178.241 174.990 -0.109 0.000 1.275 316 C CA 0.566 59.565 59.018 -0.033 0.000 1.727 316 C CB -1.333 26.461 27.740 0.090 0.000 2.010 316 C HN 0.716 nan 8.230 nan 0.000 0.486 317 A N 0.562 123.235 122.820 -0.246 0.000 1.908 317 A HA -0.149 4.171 4.320 0.000 0.000 0.218 317 A C 2.084 179.312 177.584 -0.593 0.000 1.181 317 A CA 1.645 53.371 52.037 -0.518 0.000 0.627 317 A CB -0.621 17.765 19.000 -1.022 0.000 0.818 317 A HN 0.613 nan 8.150 nan 0.000 0.445 318 L N -0.797 120.077 121.223 -0.581 0.000 2.056 318 L HA -0.067 4.274 4.340 0.000 0.000 0.207 318 L C 2.853 179.594 176.870 -0.214 0.000 1.078 318 L CA 0.964 55.566 54.840 -0.396 0.000 0.749 318 L CB -0.779 41.075 42.059 -0.342 0.000 0.901 318 L HN 0.475 nan 8.230 nan 0.000 0.433 319 G N -0.364 108.333 108.800 -0.173 0.000 2.469 319 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 319 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 319 G C 1.771 176.626 174.900 -0.075 0.000 1.150 319 G CA 0.419 45.461 45.100 -0.097 0.000 0.763 319 G HN 0.132 nan 8.290 nan 0.000 0.561 320 R N 0.475 120.918 120.500 -0.095 0.000 2.082 320 R HA -0.034 4.306 4.340 0.000 0.000 0.234 320 R C 2.660 178.918 176.300 -0.071 0.000 1.136 320 R CA 1.169 57.223 56.100 -0.075 0.000 0.935 320 R CB -0.538 29.667 30.300 -0.158 0.000 0.842 320 R HN 0.244 nan 8.270 nan 0.000 0.430 321 K N 0.680 121.022 120.400 -0.096 0.000 2.173 321 K HA -0.152 4.169 4.320 0.000 0.000 0.207 321 K C 2.045 178.627 176.600 -0.029 0.000 1.046 321 K CA 1.542 57.806 56.287 -0.038 0.000 0.929 321 K CB -0.434 32.065 32.500 -0.001 0.000 0.720 321 K HN 0.189 nan 8.250 nan 0.000 0.453 322 S N 1.408 117.081 115.700 -0.045 0.000 2.356 322 S HA -0.183 4.287 4.470 0.000 0.000 0.223 322 S C 1.769 176.357 174.600 -0.021 0.000 1.032 322 S CA 1.075 59.254 58.200 -0.035 0.000 1.005 322 S CB -0.108 63.065 63.200 -0.046 0.000 0.867 322 S HN 0.361 nan 8.310 nan 0.000 0.449 323 Q N 0.240 120.030 119.800 -0.017 0.000 2.576 323 Q HA 0.056 4.397 4.340 0.000 0.000 0.218 323 Q C 1.791 177.793 176.000 0.003 0.000 0.983 323 Q CA 1.009 56.810 55.803 -0.003 0.000 0.920 323 Q CB -0.266 28.476 28.738 0.007 0.000 0.973 323 Q HN 0.766 nan 8.270 nan 0.000 0.528 324 A N -0.492 122.328 122.820 -0.000 0.000 2.066 324 A HA 0.059 4.379 4.320 0.000 0.000 0.198 324 A C 1.840 179.425 177.584 0.003 0.000 1.405 324 A CA 0.491 52.531 52.037 0.006 0.000 0.973 324 A CB 0.327 19.334 19.000 0.010 0.000 1.026 324 A HN 0.290 nan 8.150 nan 0.000 0.474 325 S N -2.706 112.992 115.700 -0.003 0.000 2.524 325 S HA 0.435 4.905 4.470 0.000 0.000 0.222 325 S C 1.495 176.091 174.600 -0.006 0.000 1.040 325 S CA 1.221 59.418 58.200 -0.004 0.000 0.915 325 S CB 0.478 63.675 63.200 -0.005 0.000 0.831 325 S HN 1.881 nan 8.310 nan 0.000 0.492 326 G N 1.549 110.344 108.800 -0.009 0.000 2.213 326 G HA2 -0.236 3.724 3.960 0.000 0.000 0.236 326 G HA3 -0.236 3.724 3.960 0.000 0.000 0.236 326 G C 0.124 175.015 174.900 -0.015 0.000 0.991 326 G CA -0.039 45.055 45.100 -0.011 0.000 0.629 326 G HN 0.695 nan 8.290 nan 0.000 0.517 327 I N 1.720 122.280 120.570 -0.017 0.000 3.058 327 I HA 0.191 4.361 4.170 0.000 0.000 0.299 327 I C 0.832 176.934 176.117 -0.026 0.000 1.238 327 I CA 0.571 61.859 61.300 -0.020 0.000 1.423 327 I CB 0.587 38.574 38.000 -0.022 0.000 1.330 327 I HN 0.428 nan 8.210 nan 0.000 0.589 328 E N 6.104 126.289 120.200 -0.025 0.000 2.200 328 E HA 0.368 4.719 4.350 0.000 0.000 0.283 328 E C -1.576 175.002 176.600 -0.037 0.000 1.015 328 E CA -0.694 55.688 56.400 -0.029 0.000 0.819 328 E CB 1.320 31.005 29.700 -0.025 0.000 1.081 328 E HN 0.422 nan 8.360 nan 0.000 0.397 329 V N 6.980 126.867 119.914 -0.046 0.000 2.350 329 V HA 0.334 4.454 4.120 0.000 0.000 0.285 329 V C -0.173 175.888 176.094 -0.054 0.000 1.014 329 V CA -0.541 61.725 62.300 -0.056 0.000 0.831 329 V CB 0.893 32.671 31.823 -0.075 0.000 1.000 329 V HN 0.675 nan 8.190 nan 0.000 0.433 330 I N 4.367 124.907 120.570 -0.051 0.000 2.412 330 I HA 0.504 4.674 4.170 0.000 0.000 0.296 330 I C -0.050 176.032 176.117 -0.058 0.000 0.987 330 I CA -0.271 60.993 61.300 -0.060 0.000 1.180 330 I CB 1.666 39.630 38.000 -0.061 0.000 1.340 330 I HN 0.545 nan 8.210 nan 0.000 0.455 331 Q N 6.764 126.521 119.800 -0.071 0.000 2.321 331 Q HA 0.633 4.973 4.340 0.000 0.000 0.270 331 Q C -1.792 174.085 176.000 -0.204 0.000 1.032 331 Q CA -0.886 54.892 55.803 -0.042 0.000 0.784 331 Q CB 2.196 30.975 28.738 0.069 0.000 1.264 331 Q HN 0.612 nan 8.270 nan 0.000 0.448 332 L N 1.336 122.440 121.223 -0.199 0.000 2.388 332 L HA 0.903 5.243 4.340 0.000 0.000 0.264 332 L C -1.339 175.375 176.870 -0.260 0.000 0.998 332 L CA -0.764 53.816 54.840 -0.433 0.000 0.817 332 L CB 1.633 43.544 42.059 -0.247 0.000 1.338 332 L HN 0.514 nan 8.230 nan 0.000 0.414 333 F N -1.422 118.501 119.950 -0.045 0.000 2.708 333 F HA 0.634 5.162 4.527 0.000 0.000 0.309 333 F C -2.677 173.098 175.800 -0.042 0.000 1.120 333 F CA -1.722 56.251 58.000 -0.045 0.000 0.978 333 F CB 0.483 39.449 39.000 -0.056 0.000 1.283 333 F HN 0.248 nan 8.300 nan 0.000 0.439 334 P HA -0.047 nan 4.420 nan 0.000 0.220 334 P C -0.315 177.067 177.300 0.136 0.000 1.148 334 P CA 1.408 64.574 63.100 0.109 0.000 0.803 334 P CB 0.206 31.946 31.700 0.067 0.000 0.782 335 E N -0.361 119.970 120.200 0.217 0.000 2.404 335 E HA 0.046 4.396 4.350 0.000 0.000 0.261 335 E C 1.107 177.826 176.600 0.198 0.000 1.074 335 E CA 0.110 56.595 56.400 0.141 0.000 0.917 335 E CB 0.226 29.932 29.700 0.010 0.000 0.965 335 E HN 0.051 nan 8.360 nan 0.000 0.433 336 K N 0.739 121.197 120.400 0.097 0.000 2.442 336 K HA 0.022 4.342 4.320 0.000 0.000 0.198 336 K C 0.521 177.194 176.600 0.123 0.000 1.044 336 K CA 0.729 57.066 56.287 0.083 0.000 0.948 336 K CB 0.064 32.587 32.500 0.037 0.000 0.762 336 K HN 0.561 nan 8.250 nan 0.000 0.472 337 G N 0.112 108.997 108.800 0.140 0.000 2.601 337 G HA2 0.095 4.055 3.960 0.000 0.000 0.291 337 G HA3 0.095 4.055 3.960 0.000 0.000 0.291 337 G C -1.422 173.384 174.900 -0.156 0.000 1.456 337 G CA -0.954 44.216 45.100 0.117 0.000 0.804 337 G HN -0.035 nan 8.290 nan 0.000 0.499 338 N N 0.341 118.889 118.700 -0.253 0.000 2.293 338 N HA 0.017 4.757 4.740 0.000 0.000 0.253 338 N C 0.714 175.920 175.510 -0.506 0.000 1.248 338 N CA 0.712 53.429 53.050 -0.556 0.000 0.845 338 N CB 0.200 38.489 38.487 -0.329 0.000 1.073 338 N HN 0.601 nan 8.380 nan 0.000 0.464 339 M N 0.348 119.568 119.600 -0.633 0.000 2.169 339 M HA -0.219 4.261 4.480 0.000 0.000 0.196 339 M C 1.268 177.351 176.300 -0.362 0.000 0.355 339 M CA 0.693 55.636 55.300 -0.595 0.000 0.396 339 M CB -1.659 30.387 32.600 -0.925 0.000 1.125 339 M HN 0.765 nan 8.290 nan 0.000 0.939 340 G N -0.164 108.462 108.800 -0.290 0.000 2.448 340 G HA2 -0.130 3.830 3.960 0.000 0.000 0.218 340 G HA3 -0.130 3.830 3.960 0.000 0.000 0.218 340 G C 1.379 176.213 174.900 -0.110 0.000 1.135 340 G CA 0.585 45.586 45.100 -0.165 0.000 0.784 340 G HN 0.544 nan 8.290 nan 0.000 0.543 341 K N -0.579 119.749 120.400 -0.120 0.000 2.504 341 K HA 0.284 4.604 4.320 0.000 0.000 0.195 341 K C 1.608 178.191 176.600 -0.028 0.000 1.036 341 K CA 0.289 56.538 56.287 -0.062 0.000 0.984 341 K CB 0.053 32.516 32.500 -0.061 0.000 0.788 341 K HN 0.374 nan 8.250 nan 0.000 0.488 342 I N -0.689 119.854 120.570 -0.044 0.000 3.650 342 I HA 0.040 4.210 4.170 0.000 0.000 0.261 342 I C 0.208 176.382 176.117 0.095 0.000 1.154 342 I CA -0.190 61.129 61.300 0.032 0.000 1.418 342 I CB 0.383 38.409 38.000 0.043 0.000 1.539 342 I HN -0.103 nan 8.210 nan 0.000 0.449 343 L N 2.175 123.386 121.223 -0.020 0.000 2.439 343 L HA 0.300 4.640 4.340 0.000 0.000 0.261 343 L C -2.312 174.499 176.870 -0.100 0.000 1.153 343 L CA -1.766 53.048 54.840 -0.043 0.000 0.808 343 L CB -0.451 41.506 42.059 -0.170 0.000 1.126 343 L HN -0.140 nan 8.230 nan 0.000 0.460 344 P HA 0.003 nan 4.420 nan 0.000 0.272 344 P C 0.140 177.307 177.300 -0.221 0.000 1.223 344 P CA -0.405 62.583 63.100 -0.186 0.000 0.784 344 P CB 0.539 32.106 31.700 -0.220 0.000 0.923 345 Q N 1.951 121.718 119.800 -0.055 0.000 2.047 345 Q HA -0.247 4.093 4.340 0.000 0.000 0.211 345 Q C 1.882 177.862 176.000 -0.033 0.000 1.005 345 Q CA 2.483 58.277 55.803 -0.015 0.000 0.866 345 Q CB -1.006 27.765 28.738 0.055 0.000 0.938 345 Q HN 0.649 nan 8.270 nan 0.000 0.414 346 Y N -0.385 119.879 120.300 -0.061 0.000 2.315 346 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 346 Y C 1.996 177.839 175.900 -0.095 0.000 1.154 346 Y CA 1.223 59.275 58.100 -0.080 0.000 1.229 346 Y CB -0.823 37.558 38.460 -0.131 0.000 0.980 346 Y HN 0.164 nan 8.280 nan 0.000 0.540 347 L N -0.305 120.507 121.223 -0.685 0.000 2.354 347 L HA 0.110 4.450 4.340 0.000 0.000 0.212 347 L C 2.586 179.331 176.870 -0.207 0.000 1.091 347 L CA 1.315 55.848 54.840 -0.512 0.000 0.828 347 L CB -0.610 41.052 42.059 -0.662 0.000 0.973 347 L HN 0.343 nan 8.230 nan 0.000 0.461 348 S N -0.288 115.285 115.700 -0.210 0.000 2.368 348 S HA -0.240 4.231 4.470 0.000 0.000 0.224 348 S C 1.968 176.538 174.600 -0.051 0.000 1.029 348 S CA 1.763 59.877 58.200 -0.143 0.000 0.988 348 S CB -0.647 62.460 63.200 -0.155 0.000 0.838 348 S HN 0.714 nan 8.310 nan 0.000 0.462 349 N N -0.940 117.750 118.700 -0.016 0.000 2.084 349 N HA -0.200 4.540 4.740 0.000 0.000 0.190 349 N C 1.849 177.396 175.510 0.060 0.000 1.030 349 N CA 1.569 54.635 53.050 0.027 0.000 0.849 349 N CB -0.574 37.940 38.487 0.045 0.000 1.012 349 N HN 0.692 nan 8.380 nan 0.000 0.423 350 W N 1.911 123.156 121.300 -0.091 0.000 2.350 350 W HA -0.115 4.545 4.660 0.000 0.000 0.289 350 W C 2.046 178.547 176.519 -0.031 0.000 1.215 350 W CA 1.745 59.052 57.345 -0.063 0.000 1.236 350 W CB -0.437 28.943 29.460 -0.134 0.000 1.130 350 W HN -0.016 nan 8.180 nan 0.000 0.541 351 T N 0.778 115.432 114.554 0.167 0.000 2.904 351 T HA -0.235 4.115 4.350 0.000 0.000 0.267 351 T C 1.745 176.383 174.700 -0.103 0.000 1.059 351 T CA 1.560 63.701 62.100 0.068 0.000 1.137 351 T CB -0.410 68.539 68.868 0.134 0.000 0.879 351 T HN 0.240 nan 8.240 nan 0.000 0.467 352 M N 0.888 120.445 119.600 -0.072 0.000 2.108 352 M HA -0.122 4.358 4.480 0.000 0.000 0.261 352 M C 2.179 178.412 176.300 -0.112 0.000 1.066 352 M CA 1.473 56.745 55.300 -0.047 0.000 1.107 352 M CB -0.014 32.591 32.600 0.008 0.000 1.356 352 M HN -0.035 nan 8.290 nan 0.000 0.406 353 E N 0.462 120.544 120.200 -0.196 0.000 2.085 353 E HA -0.239 4.111 4.350 0.000 0.000 0.194 353 E C 1.911 178.341 176.600 -0.284 0.000 0.994 353 E CA 1.290 57.544 56.400 -0.244 0.000 0.801 353 E CB -0.395 29.119 29.700 -0.309 0.000 0.743 353 E HN 0.317 nan 8.360 nan 0.000 0.453 354 K N 0.782 120.925 120.400 -0.428 0.000 2.097 354 K HA -0.069 4.251 4.320 0.000 0.000 0.206 354 K C 2.041 178.552 176.600 -0.148 0.000 1.049 354 K CA 0.826 56.912 56.287 -0.335 0.000 0.933 354 K CB -0.482 31.757 32.500 -0.434 0.000 0.717 354 K HN -0.024 nan 8.250 nan 0.000 0.442 355 V N 1.478 121.326 119.914 -0.110 0.000 2.295 355 V HA -0.263 3.857 4.120 0.000 0.000 0.246 355 V C 2.237 178.300 176.094 -0.052 0.000 1.049 355 V CA 1.985 64.257 62.300 -0.047 0.000 1.024 355 V CB -0.459 31.355 31.823 -0.014 0.000 0.648 355 V HN 0.317 nan 8.190 nan 0.000 0.447 356 K N 0.089 120.448 120.400 -0.068 0.000 2.009 356 K HA -0.194 4.127 4.320 0.000 0.000 0.210 356 K C 2.383 178.948 176.600 -0.060 0.000 1.049 356 K CA 1.666 57.916 56.287 -0.062 0.000 0.929 356 K CB -0.352 32.107 32.500 -0.068 0.000 0.714 356 K HN 0.390 nan 8.250 nan 0.000 0.440 357 R N 1.098 121.552 120.500 -0.076 0.000 2.105 357 R HA -0.109 4.231 4.340 0.000 0.000 0.239 357 R C 1.768 178.048 176.300 -0.035 0.000 1.135 357 R CA 0.953 57.018 56.100 -0.059 0.000 0.967 357 R CB -0.113 30.141 30.300 -0.075 0.000 0.861 357 R HN 0.265 nan 8.270 nan 0.000 0.442 358 E N -0.079 120.103 120.200 -0.029 0.000 2.533 358 E HA -0.043 4.308 4.350 0.000 0.000 0.201 358 E C 0.537 177.127 176.600 -0.016 0.000 1.097 358 E CA 0.731 57.128 56.400 -0.005 0.000 0.887 358 E CB 0.209 29.917 29.700 0.013 0.000 0.855 358 E HN 0.582 nan 8.360 nan 0.000 0.540 359 G N 0.479 109.263 108.800 -0.027 0.000 2.207 359 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 359 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 359 G C -0.048 174.829 174.900 -0.039 0.000 1.053 359 G CA 0.039 45.121 45.100 -0.030 0.000 0.764 359 G HN 0.110 nan 8.290 nan 0.000 0.495 360 V N 0.140 120.029 119.914 -0.041 0.000 2.407 360 V HA 0.437 4.558 4.120 0.000 0.000 0.291 360 V C 0.597 176.663 176.094 -0.048 0.000 1.018 360 V CA -1.117 61.156 62.300 -0.045 0.000 0.842 360 V CB 1.794 33.592 31.823 -0.041 0.000 0.996 360 V HN 0.333 nan 8.190 nan 0.000 0.426 361 K N 3.816 124.184 120.400 -0.053 0.000 2.294 361 K HA 0.399 4.720 4.320 0.000 0.000 0.288 361 K C -0.783 175.769 176.600 -0.081 0.000 1.072 361 K CA -0.055 56.196 56.287 -0.062 0.000 0.960 361 K CB 0.485 32.951 32.500 -0.057 0.000 1.043 361 K HN 0.550 nan 8.250 nan 0.000 0.455 362 V N 6.263 126.122 119.914 -0.091 0.000 2.435 362 V HA 0.344 4.465 4.120 0.000 0.000 0.290 362 V C -0.021 175.947 176.094 -0.211 0.000 1.030 362 V CA -0.645 61.576 62.300 -0.132 0.000 0.881 362 V CB 1.593 33.382 31.823 -0.057 0.000 0.983 362 V HN 0.736 nan 8.190 nan 0.000 0.445 363 M N 7.708 127.089 119.600 -0.365 0.000 2.016 363 M HA 0.372 4.853 4.480 0.000 0.000 0.315 363 M C -2.708 173.255 176.300 -0.561 0.000 0.930 363 M CA -1.541 53.546 55.300 -0.356 0.000 0.899 363 M CB 1.780 34.225 32.600 -0.259 0.000 1.401 363 M HN 0.363 nan 8.290 nan 0.000 0.386 364 P HA 0.214 nan 4.420 nan 0.000 0.277 364 P C -0.597 176.600 177.300 -0.171 0.000 1.276 364 P CA 0.015 62.915 63.100 -0.333 0.000 0.788 364 P CB 0.237 31.901 31.700 -0.060 0.000 1.114 365 N N -3.453 115.217 118.700 -0.050 0.000 2.710 365 N HA -0.174 4.566 4.740 0.000 0.000 0.249 365 N C -0.331 175.146 175.510 -0.054 0.000 1.059 365 N CA 0.904 53.938 53.050 -0.026 0.000 0.720 365 N CB -2.042 36.431 38.487 -0.023 0.000 0.983 365 N HN 0.598 nan 8.380 nan 0.000 0.544 366 A N 0.505 123.274 122.820 -0.084 0.000 2.260 366 A HA 0.730 5.050 4.320 0.000 0.000 0.314 366 A C 0.043 177.605 177.584 -0.038 0.000 1.257 366 A CA -0.511 51.474 52.037 -0.087 0.000 0.871 366 A CB 0.709 19.615 19.000 -0.157 0.000 1.166 366 A HN 0.322 nan 8.150 nan 0.000 0.522 367 I N 3.739 124.292 120.570 -0.029 0.000 2.468 367 I HA 0.224 4.394 4.170 0.000 0.000 0.284 367 I C -0.396 175.711 176.117 -0.017 0.000 1.038 367 I CA -0.945 60.348 61.300 -0.012 0.000 1.083 367 I CB 1.785 39.782 38.000 -0.006 0.000 1.223 367 I HN 0.306 nan 8.210 nan 0.000 0.443 368 V N 5.544 125.450 119.914 -0.014 0.000 2.763 368 V HA -0.046 4.074 4.120 0.000 0.000 0.306 368 V C 0.960 177.047 176.094 -0.013 0.000 1.059 368 V CA 0.402 62.693 62.300 -0.016 0.000 1.138 368 V CB 1.126 32.941 31.823 -0.013 0.000 0.940 368 V HN 0.926 nan 8.190 nan 0.000 0.489 369 Q N 3.102 122.893 119.800 -0.015 0.000 2.548 369 Q HA 0.176 4.517 4.340 0.000 0.000 0.230 369 Q C 0.555 176.548 176.000 -0.011 0.000 0.899 369 Q CA 0.773 56.569 55.803 -0.012 0.000 0.936 369 Q CB 0.898 29.628 28.738 -0.014 0.000 1.114 369 Q HN 0.972 nan 8.270 nan 0.000 0.606 370 S N -1.165 114.527 115.700 -0.014 0.000 2.570 370 S HA 0.688 5.158 4.470 0.000 0.000 0.270 370 S C -1.192 173.398 174.600 -0.016 0.000 1.149 370 S CA -0.904 57.288 58.200 -0.013 0.000 0.837 370 S CB 2.084 65.277 63.200 -0.012 0.000 1.124 370 S HN 0.009 nan 8.310 nan 0.000 0.465 371 V N 1.426 121.330 119.914 -0.016 0.000 2.409 371 V HA 0.795 4.915 4.120 0.000 0.000 0.290 371 V C 0.659 176.743 176.094 -0.018 0.000 1.017 371 V CA 0.093 62.382 62.300 -0.020 0.000 0.841 371 V CB 1.019 32.827 31.823 -0.024 0.000 1.003 371 V HN 1.251 nan 8.190 nan 0.000 0.426 372 G N 2.982 111.772 108.800 -0.017 0.000 2.932 372 G HA2 0.742 4.702 3.960 0.000 0.000 0.283 372 G HA3 0.742 4.702 3.960 0.000 0.000 0.283 372 G C -1.271 173.621 174.900 -0.014 0.000 1.336 372 G CA -0.757 44.335 45.100 -0.014 0.000 1.056 372 G HN 0.511 nan 8.290 nan 0.000 0.522 373 V N 0.993 120.901 119.914 -0.011 0.000 2.407 373 V HA 0.665 4.785 4.120 0.000 0.000 0.291 373 V C -0.077 176.013 176.094 -0.007 0.000 1.018 373 V CA -0.585 61.710 62.300 -0.009 0.000 0.842 373 V CB 0.688 32.507 31.823 -0.006 0.000 0.996 373 V HN 1.070 nan 8.190 nan 0.000 0.426 374 S N 2.698 118.394 115.700 -0.007 0.000 2.564 374 S HA 0.745 5.215 4.470 0.000 0.000 0.274 374 S C 0.560 175.158 174.600 -0.005 0.000 1.124 374 S CA 0.124 58.321 58.200 -0.006 0.000 0.869 374 S CB 1.905 65.101 63.200 -0.007 0.000 1.105 374 S HN 2.319 nan 8.310 nan 0.000 0.472 375 G N 0.846 109.644 108.800 -0.004 0.000 2.321 375 G HA2 0.121 4.082 3.960 0.000 0.000 0.287 375 G HA3 0.121 4.082 3.960 0.000 0.000 0.287 375 G C 1.494 176.393 174.900 -0.001 0.000 1.018 375 G CA 1.010 46.108 45.100 -0.003 0.000 0.855 375 G HN 2.527 nan 8.290 nan 0.000 0.507 376 G N -1.589 107.211 108.800 0.000 0.000 2.270 376 G HA2 -0.373 3.587 3.960 0.000 0.000 0.268 376 G HA3 -0.373 3.587 3.960 0.000 0.000 0.268 376 G C 0.752 175.654 174.900 0.004 0.000 0.982 376 G CA 1.541 46.643 45.100 0.003 0.000 0.628 376 G HN 0.968 nan 8.290 nan 0.000 0.544 377 R N -0.857 119.644 120.500 0.001 0.000 2.606 377 R HA 0.731 5.071 4.340 0.000 0.000 0.249 377 R C 0.137 176.435 176.300 -0.004 0.000 1.127 377 R CA -0.862 55.239 56.100 0.002 0.000 1.133 377 R CB 0.546 30.846 30.300 -0.000 0.000 1.243 377 R HN 0.163 nan 8.270 nan 0.000 0.558 378 L N 1.911 123.130 121.223 -0.007 0.000 2.264 378 L HA 0.368 4.708 4.340 0.000 0.000 0.289 378 L C -0.523 176.337 176.870 -0.018 0.000 1.044 378 L CA -0.247 54.583 54.840 -0.016 0.000 0.807 378 L CB 1.014 43.057 42.059 -0.027 0.000 1.192 378 L HN 0.325 nan 8.230 nan 0.000 0.425 379 L N 5.274 126.485 121.223 -0.019 0.000 2.272 379 L HA 0.521 4.861 4.340 0.000 0.000 0.289 379 L C -0.589 176.267 176.870 -0.023 0.000 1.032 379 L CA -0.372 54.457 54.840 -0.020 0.000 0.810 379 L CB 1.211 43.261 42.059 -0.017 0.000 1.205 379 L HN 0.525 nan 8.230 nan 0.000 0.422 380 I N 5.295 125.849 120.570 -0.026 0.000 2.328 380 I HA 0.287 4.457 4.170 0.000 0.000 0.287 380 I C -0.268 175.832 176.117 -0.028 0.000 1.012 380 I CA -0.575 60.708 61.300 -0.028 0.000 1.195 380 I CB 1.068 39.048 38.000 -0.034 0.000 1.350 380 I HN 0.468 nan 8.210 nan 0.000 0.464 381 K N 6.972 127.357 120.400 -0.025 0.000 2.172 381 K HA 0.616 4.936 4.320 0.000 0.000 0.276 381 K C -0.813 175.772 176.600 -0.025 0.000 1.013 381 K CA -0.563 55.709 56.287 -0.024 0.000 0.913 381 K CB 1.717 34.206 32.500 -0.019 0.000 1.055 381 K HN 0.477 nan 8.250 nan 0.000 0.461 382 L N 3.094 124.300 121.223 -0.028 0.000 2.331 382 L HA 0.262 4.602 4.340 0.000 0.000 0.275 382 L C 1.626 178.482 176.870 -0.024 0.000 1.022 382 L CA -0.649 54.173 54.840 -0.030 0.000 0.812 382 L CB 1.456 43.491 42.059 -0.040 0.000 1.257 382 L HN 0.712 nan 8.230 nan 0.000 0.435 383 K N 1.918 122.306 120.400 -0.021 0.000 2.211 383 K HA -0.188 4.132 4.320 0.000 0.000 0.204 383 K C 0.704 177.293 176.600 -0.018 0.000 1.047 383 K CA 2.244 58.521 56.287 -0.017 0.000 0.935 383 K CB -0.015 32.477 32.500 -0.014 0.000 0.728 383 K HN 0.859 nan 8.250 nan 0.000 0.452 384 D N -2.097 118.290 120.400 -0.022 0.000 2.340 384 D HA 0.162 4.802 4.640 0.000 0.000 0.217 384 D C 1.049 177.335 176.300 -0.023 0.000 1.081 384 D CA 0.515 54.501 54.000 -0.022 0.000 0.842 384 D CB 0.626 41.411 40.800 -0.025 0.000 0.934 384 D HN 0.360 nan 8.370 nan 0.000 0.511 385 G N 0.084 108.870 108.800 -0.023 0.000 2.313 385 G HA2 -0.305 3.655 3.960 0.000 0.000 0.215 385 G HA3 -0.305 3.655 3.960 0.000 0.000 0.215 385 G C 0.512 175.396 174.900 -0.026 0.000 1.023 385 G CA -0.322 44.765 45.100 -0.022 0.000 0.626 385 G HN 0.381 nan 8.290 nan 0.000 0.503 386 R N 1.560 122.041 120.500 -0.031 0.000 2.758 386 R HA 0.425 4.766 4.340 0.000 0.000 0.263 386 R C 0.418 176.698 176.300 -0.035 0.000 1.010 386 R CA 1.236 57.315 56.100 -0.036 0.000 1.114 386 R CB 0.219 30.491 30.300 -0.046 0.000 0.985 386 R HN 0.550 nan 8.270 nan 0.000 0.439 387 K N 0.526 120.905 120.400 -0.034 0.000 2.601 387 K HA 0.351 4.671 4.320 0.000 0.000 0.249 387 K C -1.391 175.188 176.600 -0.035 0.000 0.966 387 K CA -0.856 55.412 56.287 -0.033 0.000 0.827 387 K CB 1.747 34.231 32.500 -0.026 0.000 1.178 387 K HN 0.135 nan 8.250 nan 0.000 0.437 388 V N 1.954 121.845 119.914 -0.038 0.000 2.439 388 V HA 0.281 4.401 4.120 0.000 0.000 0.282 388 V C -0.021 176.055 176.094 -0.031 0.000 1.039 388 V CA -0.570 61.707 62.300 -0.039 0.000 0.913 388 V CB 1.308 33.102 31.823 -0.049 0.000 0.983 388 V HN 0.801 nan 8.190 nan 0.000 0.460 389 E N 2.214 122.397 120.200 -0.027 0.000 2.158 389 E HA 0.619 4.969 4.350 0.000 0.000 0.271 389 E C -0.785 175.804 176.600 -0.017 0.000 0.911 389 E CA -0.095 56.293 56.400 -0.020 0.000 0.767 389 E CB 2.075 31.765 29.700 -0.018 0.000 1.120 389 E HN 0.799 nan 8.360 nan 0.000 0.405 390 T N 1.749 116.296 114.554 -0.012 0.000 2.787 390 T HA 0.198 4.548 4.350 0.000 0.000 0.297 390 T C -0.406 174.299 174.700 0.009 0.000 1.221 390 T CA -0.498 61.600 62.100 -0.003 0.000 1.006 390 T CB 1.396 70.261 68.868 -0.006 0.000 1.328 390 T HN 0.377 nan 8.240 nan 0.000 0.509 391 D N -0.466 119.953 120.400 0.031 0.000 2.323 391 D HA 0.153 4.793 4.640 0.000 0.000 0.218 391 D C 0.081 176.447 176.300 0.110 0.000 0.973 391 D CA 0.737 54.771 54.000 0.057 0.000 0.890 391 D CB 0.459 41.294 40.800 0.058 0.000 1.011 391 D HN 0.515 nan 8.370 nan 0.000 0.499 392 H N -0.815 118.252 119.070 -0.005 0.000 2.974 392 H HA 0.462 5.018 4.556 0.001 0.000 0.366 392 H C -1.404 173.924 175.328 -0.000 0.000 1.155 392 H CA -0.499 55.551 56.048 0.002 0.000 1.186 392 H CB 1.608 31.375 29.762 0.007 0.000 1.799 392 H HN -0.247 nan 8.280 nan 0.000 0.541 393 I N 4.735 125.128 120.570 -0.295 0.000 2.406 393 I HA 0.344 4.514 4.170 0.000 0.000 0.290 393 I C -0.746 175.338 176.117 -0.056 0.000 0.999 393 I CA -0.961 60.267 61.300 -0.120 0.000 1.124 393 I CB 1.803 39.735 38.000 -0.114 0.000 1.289 393 I HN 0.229 nan 8.210 nan 0.000 0.441 394 V N 4.933 124.891 119.914 0.074 0.000 2.409 394 V HA 0.403 4.523 4.120 0.000 0.000 0.291 394 V C 0.077 176.213 176.094 0.070 0.000 1.020 394 V CA -0.374 61.995 62.300 0.116 0.000 0.848 394 V CB 2.124 34.032 31.823 0.141 0.000 0.990 394 V HN 0.819 nan 8.190 nan 0.000 0.430 395 T N 3.240 117.844 114.554 0.083 0.000 2.779 395 T HA 0.756 5.107 4.350 0.000 0.000 0.280 395 T C -0.267 174.488 174.700 0.091 0.000 0.987 395 T CA -0.171 61.969 62.100 0.067 0.000 0.966 395 T CB 1.452 70.348 68.868 0.047 0.000 0.933 395 T HN 0.937 nan 8.240 nan 0.000 0.442 396 A N 3.980 126.845 122.820 0.075 0.000 3.159 396 A HA 0.578 4.898 4.320 0.000 0.000 0.330 396 A C 0.356 177.975 177.584 0.058 0.000 1.032 396 A CA -0.654 51.434 52.037 0.084 0.000 0.841 396 A CB 0.067 19.112 19.000 0.076 0.000 1.093 396 A HN 1.477 nan 8.150 nan 0.000 0.478 397 V N -1.313 118.634 119.914 0.056 0.000 2.838 397 V HA 0.726 4.846 4.120 0.000 0.000 0.363 397 V C 0.409 176.523 176.094 0.033 0.000 1.324 397 V CA -0.056 62.266 62.300 0.037 0.000 1.220 397 V CB -0.693 31.152 31.823 0.036 0.000 1.328 397 V HN 1.833 nan 8.190 nan 0.000 0.595 398 G N 0.445 109.270 108.800 0.042 0.000 2.406 398 G HA2 0.297 4.258 3.960 0.000 0.000 0.680 398 G HA3 0.297 4.258 3.960 0.000 0.000 0.680 398 G C -1.976 172.954 174.900 0.051 0.000 1.338 398 G CA -0.376 44.747 45.100 0.038 0.000 0.941 398 G HN 0.636 nan 8.290 nan 0.000 0.633 399 L N -0.048 121.203 121.223 0.046 0.000 2.365 399 L HA 0.910 5.251 4.340 0.000 0.000 0.273 399 L C -0.247 176.645 176.870 0.037 0.000 1.000 399 L CA -0.943 53.928 54.840 0.051 0.000 0.819 399 L CB 1.992 44.088 42.059 0.062 0.000 1.284 399 L HN 0.813 nan 8.230 nan 0.000 0.418 400 E N 5.342 125.562 120.200 0.034 0.000 2.158 400 E HA 0.555 4.905 4.350 0.000 0.000 0.271 400 E C -2.586 174.024 176.600 0.017 0.000 0.911 400 E CA -2.308 54.103 56.400 0.018 0.000 0.767 400 E CB 1.626 31.333 29.700 0.012 0.000 1.120 400 E HN 0.304 nan 8.360 nan 0.000 0.405 401 P HA 0.147 nan 4.420 nan 0.000 0.276 401 P C -1.123 176.157 177.300 -0.033 0.000 1.235 401 P CA -0.213 62.884 63.100 -0.006 0.000 0.772 401 P CB 0.445 32.124 31.700 -0.035 0.000 0.871 402 N N 1.651 120.366 118.700 0.024 0.000 2.406 402 N HA 0.135 4.875 4.740 0.000 0.000 0.269 402 N C 0.575 176.117 175.510 0.052 0.000 1.210 402 N CA -0.346 52.734 53.050 0.050 0.000 0.966 402 N CB 0.137 38.684 38.487 0.099 0.000 1.293 402 N HN 0.246 nan 8.380 nan 0.000 0.491 403 V N -0.843 119.039 119.914 -0.053 0.000 3.070 403 V HA 0.186 4.307 4.120 0.000 0.000 0.345 403 V C 1.141 177.270 176.094 0.058 0.000 1.403 403 V CA -0.254 61.961 62.300 -0.143 0.000 1.155 403 V CB 0.117 31.630 31.823 -0.517 0.000 1.140 403 V HN 0.512 nan 8.190 nan 0.000 0.505 404 E N 0.848 121.101 120.200 0.090 0.000 2.267 404 E HA -0.101 4.249 4.350 0.000 0.000 0.197 404 E C 1.797 178.461 176.600 0.106 0.000 0.998 404 E CA 1.407 57.856 56.400 0.081 0.000 0.830 404 E CB 0.009 29.750 29.700 0.068 0.000 0.751 404 E HN 0.662 nan 8.360 nan 0.000 0.491 405 L N -0.170 121.153 121.223 0.167 0.000 2.395 405 L HA -0.047 4.294 4.340 0.000 0.000 0.218 405 L C 2.378 179.329 176.870 0.135 0.000 1.130 405 L CA 0.386 55.301 54.840 0.126 0.000 0.826 405 L CB -0.278 41.839 42.059 0.097 0.000 0.941 405 L HN 0.102 nan 8.230 nan 0.000 0.451 406 A N 0.249 123.220 122.820 0.251 0.000 2.066 406 A HA -0.201 4.119 4.320 0.000 0.000 0.218 406 A C 2.374 180.017 177.584 0.097 0.000 1.157 406 A CA 1.425 53.604 52.037 0.236 0.000 0.670 406 A CB -0.220 18.957 19.000 0.295 0.000 0.804 406 A HN 0.316 nan 8.150 nan 0.000 0.453 407 K N -0.093 120.346 120.400 0.064 0.000 2.031 407 K HA -0.125 4.196 4.320 0.000 0.000 0.205 407 K C 2.181 178.790 176.600 0.015 0.000 1.049 407 K CA 1.918 58.227 56.287 0.036 0.000 0.939 407 K CB -0.306 32.215 32.500 0.036 0.000 0.717 407 K HN 0.562 nan 8.250 nan 0.000 0.438 408 T N -2.160 112.385 114.554 -0.014 0.000 2.737 408 T HA -0.019 4.332 4.350 0.000 0.000 0.265 408 T C 2.069 176.680 174.700 -0.147 0.000 1.038 408 T CA 1.082 63.130 62.100 -0.088 0.000 1.144 408 T CB -0.822 67.920 68.868 -0.210 0.000 0.866 408 T HN 0.304 nan 8.240 nan 0.000 0.434 409 G N 1.187 109.906 108.800 -0.135 0.000 2.394 409 G HA2 0.353 4.313 3.960 0.000 0.000 0.215 409 G HA3 0.353 4.313 3.960 0.000 0.000 0.215 409 G C 1.167 176.050 174.900 -0.029 0.000 1.165 409 G CA 0.355 45.397 45.100 -0.096 0.000 0.784 409 G HN 1.506 nan 8.290 nan 0.000 0.535 410 G N -0.838 107.964 108.800 0.002 0.000 2.356 410 G HA2 -0.127 3.833 3.960 0.000 0.000 0.233 410 G HA3 -0.127 3.833 3.960 0.000 0.000 0.233 410 G C -0.087 174.833 174.900 0.033 0.000 1.105 410 G CA -0.047 45.065 45.100 0.020 0.000 0.861 410 G HN 0.500 nan 8.290 nan 0.000 0.493 411 L N -0.361 120.901 121.223 0.066 0.000 2.352 411 L HA 0.654 4.994 4.340 0.000 0.000 0.269 411 L C 0.871 177.812 176.870 0.118 0.000 1.034 411 L CA -1.053 53.840 54.840 0.089 0.000 0.806 411 L CB 1.342 43.467 42.059 0.111 0.000 1.244 411 L HN 0.340 nan 8.230 nan 0.000 0.447 412 E N 1.764 122.026 120.200 0.103 0.000 2.344 412 E HA 0.313 4.663 4.350 0.000 0.000 0.270 412 E C -1.005 175.661 176.600 0.109 0.000 1.021 412 E CA -0.270 56.181 56.400 0.085 0.000 0.887 412 E CB 0.679 30.415 29.700 0.059 0.000 0.997 412 E HN 0.335 nan 8.360 nan 0.000 0.429 413 I N 2.180 122.772 120.570 0.037 0.000 2.822 413 I HA 0.295 4.465 4.170 0.000 0.000 0.312 413 I C 0.133 176.240 176.117 -0.017 0.000 1.011 413 I CA -0.941 60.341 61.300 -0.030 0.000 1.105 413 I CB 1.392 39.323 38.000 -0.115 0.000 1.291 413 I HN 0.437 nan 8.210 nan 0.000 0.474 414 D N 1.913 122.300 120.400 -0.022 0.000 2.373 414 D HA 0.147 4.787 4.640 0.000 0.000 0.227 414 D C 0.834 177.085 176.300 -0.081 0.000 1.091 414 D CA -0.125 53.861 54.000 -0.022 0.000 0.840 414 D CB 1.578 42.416 40.800 0.063 0.000 1.060 414 D HN 0.677 nan 8.370 nan 0.000 0.502 415 S N 2.503 118.137 115.700 -0.110 0.000 2.481 415 S HA -0.103 4.367 4.470 0.000 0.000 0.231 415 S C 0.943 175.426 174.600 -0.194 0.000 0.996 415 S CA 0.489 58.615 58.200 -0.124 0.000 0.942 415 S CB 0.341 63.481 63.200 -0.100 0.000 0.768 415 S HN 0.390 nan 8.310 nan 0.000 0.520 416 D N 1.333 121.530 120.400 -0.337 0.000 2.146 416 D HA 0.134 4.774 4.640 0.000 0.000 0.209 416 D C 1.121 177.079 176.300 -0.569 0.000 0.973 416 D CA 0.969 54.613 54.000 -0.594 0.000 0.860 416 D CB -0.323 39.863 40.800 -1.023 0.000 1.015 416 D HN 0.522 nan 8.370 nan 0.000 0.465 417 F N 0.153 120.079 119.950 -0.039 0.000 2.717 417 F HA 0.406 4.933 4.527 0.000 0.000 0.295 417 F C 1.413 177.189 175.800 -0.040 0.000 1.117 417 F CA 0.187 58.162 58.000 -0.042 0.000 1.361 417 F CB -0.090 38.880 39.000 -0.049 0.000 1.112 417 F HN -0.040 nan 8.300 nan 0.000 0.594 418 G N 0.103 108.936 108.800 0.055 0.000 2.716 418 G HA2 0.407 4.367 3.960 0.000 0.000 0.686 418 G HA3 0.407 4.367 3.960 0.000 0.000 0.686 418 G C 0.052 174.949 174.900 -0.004 0.000 1.337 418 G CA -0.386 44.713 45.100 -0.002 0.000 0.829 418 G HN 1.259 nan 8.290 nan 0.000 0.599 419 G N -0.687 108.034 108.800 -0.131 0.000 2.746 419 G HA2 0.295 4.255 3.960 0.000 0.000 0.685 419 G HA3 0.295 4.255 3.960 0.000 0.000 0.685 419 G C -0.081 174.708 174.900 -0.186 0.000 1.350 419 G CA 0.009 44.967 45.100 -0.237 0.000 0.837 419 G HN 1.831 nan 8.290 nan 0.000 0.564 420 F N 0.784 120.782 119.950 0.079 0.000 2.578 420 F HA 0.301 4.829 4.527 0.000 0.000 0.381 420 F C 1.838 177.693 175.800 0.092 0.000 1.069 420 F CA 0.056 58.098 58.000 0.071 0.000 1.231 420 F CB 0.560 39.597 39.000 0.061 0.000 1.086 420 F HN 0.292 nan 8.300 nan 0.000 0.564 421 R N 3.347 123.986 120.500 0.231 0.000 2.345 421 R HA 0.290 4.630 4.340 0.000 0.000 0.331 421 R C -0.375 176.028 176.300 0.171 0.000 1.067 421 R CA -0.274 55.932 56.100 0.177 0.000 0.962 421 R CB 0.405 30.775 30.300 0.116 0.000 0.987 421 R HN 0.623 nan 8.270 nan 0.000 0.451 422 V N 0.795 120.826 119.914 0.196 0.000 3.096 422 V HA 0.462 4.582 4.120 0.000 0.000 0.319 422 V C 0.261 176.468 176.094 0.188 0.000 1.103 422 V CA -1.098 61.306 62.300 0.173 0.000 1.016 422 V CB 1.816 33.762 31.823 0.205 0.000 1.090 422 V HN 0.861 nan 8.190 nan 0.000 0.449 423 N N 1.004 119.808 118.700 0.173 0.000 2.514 423 N HA 0.488 5.228 4.740 0.000 0.000 0.299 423 N C 1.110 176.807 175.510 0.312 0.000 1.292 423 N CA -0.259 52.921 53.050 0.216 0.000 0.963 423 N CB 1.487 40.066 38.487 0.155 0.000 1.124 423 N HN 0.899 nan 8.380 nan 0.000 0.580 424 A N -0.398 122.633 122.820 0.352 0.000 2.070 424 A HA -0.137 4.183 4.320 0.000 0.000 0.220 424 A C 1.352 179.154 177.584 0.363 0.000 1.159 424 A CA 1.033 53.306 52.037 0.394 0.000 0.656 424 A CB -0.656 18.585 19.000 0.401 0.000 0.800 424 A HN 0.787 nan 8.150 nan 0.000 0.453 425 E N -0.114 120.273 120.200 0.311 0.000 2.359 425 E HA 0.300 4.650 4.350 0.000 0.000 0.187 425 E C -0.544 176.290 176.600 0.391 0.000 1.081 425 E CA -0.395 56.199 56.400 0.322 0.000 0.929 425 E CB -0.345 29.541 29.700 0.310 0.000 1.086 425 E HN 0.534 nan 8.360 nan 0.000 0.462 426 L N 1.359 122.786 121.223 0.340 0.000 3.879 426 L HA -0.291 4.049 4.340 0.000 0.000 0.481 426 L C 0.004 177.104 176.870 0.383 0.000 1.232 426 L CA 0.725 55.759 54.840 0.324 0.000 0.736 426 L CB -1.555 40.662 42.059 0.264 0.000 1.511 426 L HN 0.367 nan 8.230 nan 0.000 0.830 427 Q N -0.815 119.099 119.800 0.190 0.000 2.323 427 Q HA 0.642 4.982 4.340 0.000 0.000 0.271 427 Q C 0.427 176.364 176.000 -0.105 0.000 1.048 427 Q CA 0.334 56.061 55.803 -0.127 0.000 0.792 427 Q CB 2.082 30.608 28.738 -0.353 0.000 1.280 427 Q HN 0.316 nan 8.270 nan 0.000 0.441 428 A N 4.231 126.950 122.820 -0.167 0.000 1.909 428 A HA 0.325 4.646 4.320 0.000 0.000 0.210 428 A C 0.519 178.033 177.584 -0.116 0.000 1.273 428 A CA 0.572 52.558 52.037 -0.085 0.000 0.654 428 A CB 0.461 19.422 19.000 -0.065 0.000 0.945 428 A HN 0.647 nan 8.150 nan 0.000 0.471 429 R N -0.830 119.558 120.500 -0.187 0.000 2.817 429 R HA 0.428 4.768 4.340 0.000 0.000 0.268 429 R C -0.969 175.170 176.300 -0.268 0.000 1.027 429 R CA -0.568 55.431 56.100 -0.170 0.000 0.928 429 R CB 1.541 31.786 30.300 -0.091 0.000 1.228 429 R HN 0.314 nan 8.270 nan 0.000 0.469 430 S N 2.652 118.228 115.700 -0.207 0.000 2.702 430 S HA -0.062 4.408 4.470 0.000 0.000 0.314 430 S C 0.348 174.837 174.600 -0.186 0.000 1.244 430 S CA 0.228 58.297 58.200 -0.218 0.000 1.058 430 S CB -0.161 62.978 63.200 -0.102 0.000 0.783 430 S HN 0.702 nan 8.310 nan 0.000 0.503 431 N N 0.353 118.890 118.700 -0.270 0.000 2.747 431 N HA -0.163 4.577 4.740 0.000 0.000 0.249 431 N C -0.865 174.683 175.510 0.063 0.000 1.107 431 N CA 0.844 53.908 53.050 0.023 0.000 0.707 431 N CB -1.168 37.456 38.487 0.229 0.000 1.054 431 N HN 0.582 nan 8.380 nan 0.000 0.555 432 I N -0.200 120.202 120.570 -0.280 0.000 2.563 432 I HA 0.249 4.419 4.170 0.000 0.000 0.285 432 I C -0.367 175.601 176.117 -0.248 0.000 1.123 432 I CA -0.315 60.893 61.300 -0.153 0.000 1.059 432 I CB 1.323 39.233 38.000 -0.151 0.000 1.229 432 I HN -0.028 nan 8.210 nan 0.000 0.442 433 W N 5.306 126.565 121.300 -0.069 0.000 2.706 433 W HA 0.702 5.362 4.660 0.001 0.000 0.346 433 W C -0.747 175.716 176.519 -0.093 0.000 1.071 433 W CA -0.766 56.552 57.345 -0.044 0.000 1.206 433 W CB 2.573 32.025 29.460 -0.013 0.000 1.413 433 W HN 0.043 nan 8.180 nan 0.000 0.542 434 V N 1.351 121.359 119.914 0.157 0.000 2.769 434 V HA 0.871 4.991 4.120 0.000 0.000 0.312 434 V C -0.268 175.889 176.094 0.105 0.000 1.061 434 V CA -0.763 61.572 62.300 0.060 0.000 0.931 434 V CB 1.567 33.396 31.823 0.010 0.000 1.010 434 V HN 0.633 nan 8.190 nan 0.000 0.433 435 A N 1.955 124.814 122.820 0.065 0.000 2.606 435 A HA 0.978 5.299 4.320 0.000 0.000 0.293 435 A C 0.102 177.695 177.584 0.015 0.000 1.082 435 A CA 0.164 52.206 52.037 0.009 0.000 0.685 435 A CB 1.531 20.504 19.000 -0.045 0.000 1.284 435 A HN 2.314 nan 8.150 nan 0.000 0.408 436 G N 0.705 109.472 108.800 -0.055 0.000 2.481 436 G HA2 -0.128 3.832 3.960 0.000 0.000 0.230 436 G HA3 -0.128 3.832 3.960 0.000 0.000 0.230 436 G C 0.169 175.166 174.900 0.161 0.000 1.210 436 G CA 0.705 45.816 45.100 0.019 0.000 0.936 436 G HN 0.825 nan 8.290 nan 0.000 0.583 437 D N 1.083 121.578 120.400 0.158 0.000 2.348 437 D HA 0.315 4.956 4.640 0.000 0.000 0.216 437 D C 2.279 178.672 176.300 0.156 0.000 0.970 437 D CA 1.586 55.682 54.000 0.160 0.000 0.889 437 D CB -0.207 40.672 40.800 0.130 0.000 0.912 437 D HN 0.878 nan 8.370 nan 0.000 0.524 438 A N -0.172 122.762 122.820 0.190 0.000 2.345 438 A HA 0.504 4.824 4.320 0.000 0.000 0.225 438 A C 1.002 178.770 177.584 0.307 0.000 1.243 438 A CA 0.010 52.186 52.037 0.231 0.000 0.875 438 A CB 0.195 19.420 19.000 0.374 0.000 0.929 438 A HN 0.089 nan 8.150 nan 0.000 0.502 439 A N -0.205 122.778 122.820 0.273 0.000 2.621 439 A HA 0.424 4.744 4.320 0.000 0.000 0.329 439 A C 0.053 177.848 177.584 0.352 0.000 1.458 439 A CA -0.300 51.920 52.037 0.304 0.000 1.052 439 A CB -0.914 18.218 19.000 0.221 0.000 1.142 439 A HN 0.492 nan 8.150 nan 0.000 0.523 440 C N 5.775 125.255 119.300 0.300 0.000 2.311 440 C HA 0.563 5.023 4.460 0.000 0.000 0.357 440 C C 0.072 175.231 174.990 0.281 0.000 1.086 440 C CA -0.772 58.400 59.018 0.257 0.000 1.486 440 C CB -2.775 25.090 27.740 0.208 0.000 1.974 440 C HN 0.632 nan 8.230 nan 0.000 0.508 441 F N 4.940 124.916 119.950 0.045 0.000 2.440 441 F HA 0.621 5.148 4.527 0.000 0.000 0.328 441 F C -0.696 175.143 175.800 0.064 0.000 1.070 441 F CA -1.889 56.139 58.000 0.047 0.000 1.011 441 F CB 0.229 39.208 39.000 -0.035 0.000 1.226 441 F HN 0.483 nan 8.300 nan 0.000 0.491 442 Y N 1.673 121.955 120.300 -0.030 0.000 2.309 442 Y HA 0.411 4.961 4.550 0.000 0.000 0.327 442 Y C -0.890 174.929 175.900 -0.135 0.000 1.172 442 Y CA -0.840 57.175 58.100 -0.141 0.000 1.280 442 Y CB 0.903 39.371 38.460 0.014 0.000 1.234 442 Y HN 0.789 nan 8.280 nan 0.000 0.512 443 D N 5.399 125.246 120.400 -0.922 0.000 2.402 443 D HA 0.247 4.887 4.640 0.000 0.000 0.252 443 D C 0.530 176.314 176.300 -0.861 0.000 1.294 443 D CA -0.328 53.286 54.000 -0.643 0.000 0.948 443 D CB 0.400 40.934 40.800 -0.442 0.000 1.202 443 D HN 0.568 nan 8.370 nan 0.000 0.561 444 I N 1.843 121.977 120.570 -0.726 0.000 2.109 444 I HA -0.299 3.871 4.170 0.000 0.000 0.233 444 I C 1.519 177.480 176.117 -0.261 0.000 1.005 444 I CA 1.065 62.127 61.300 -0.395 0.000 1.294 444 I CB -0.183 37.820 38.000 0.004 0.000 1.005 444 I HN 0.267 nan 8.210 nan 0.000 0.392 445 K N 1.383 121.623 120.400 -0.266 0.000 3.387 445 K HA 0.210 4.530 4.320 0.000 0.000 0.300 445 K C 0.422 176.897 176.600 -0.207 0.000 0.980 445 K CA 0.596 56.740 56.287 -0.238 0.000 1.098 445 K CB -0.264 32.024 32.500 -0.352 0.000 1.227 445 K HN 0.464 nan 8.250 nan 0.000 0.367 446 L N -3.084 118.014 121.223 -0.207 0.000 1.914 446 L HA 0.009 4.350 4.340 0.000 0.000 0.219 446 L C 0.535 177.287 176.870 -0.196 0.000 1.231 446 L CA 0.428 55.152 54.840 -0.194 0.000 1.377 446 L CB -0.054 41.870 42.059 -0.226 0.000 2.633 446 L HN 0.515 nan 8.230 nan 0.000 0.500 447 G N 1.117 109.746 108.800 -0.284 0.000 2.566 447 G HA2 -0.187 3.773 3.960 0.000 0.000 0.599 447 G HA3 -0.187 3.773 3.960 0.000 0.000 0.599 447 G C -0.712 174.042 174.900 -0.243 0.000 1.292 447 G CA -0.123 44.902 45.100 -0.126 0.000 0.922 447 G HN 0.319 nan 8.290 nan 0.000 0.514 448 R N 0.294 120.811 120.500 0.029 0.000 2.538 448 R HA 0.562 4.902 4.340 0.000 0.000 0.282 448 R C 0.631 176.579 176.300 -0.587 0.000 1.009 448 R CA 0.776 56.814 56.100 -0.103 0.000 1.063 448 R CB 0.196 30.597 30.300 0.169 0.000 0.945 448 R HN 0.685 nan 8.270 nan 0.000 0.414 449 R N 1.676 121.669 120.500 -0.846 0.000 2.795 449 R HA 0.499 4.839 4.340 0.000 0.000 0.268 449 R C -1.232 174.693 176.300 -0.625 0.000 1.041 449 R CA -1.069 54.415 56.100 -1.026 0.000 0.927 449 R CB 1.906 31.595 30.300 -1.019 0.000 1.235 449 R HN 0.573 nan 8.270 nan 0.000 0.463 450 R N 1.328 121.588 120.500 -0.400 0.000 2.518 450 R HA 0.347 4.687 4.340 0.000 0.000 0.287 450 R C -1.571 174.669 176.300 -0.100 0.000 1.135 450 R CA -0.515 55.561 56.100 -0.039 0.000 0.967 450 R CB 1.604 31.943 30.300 0.064 0.000 1.212 450 R HN 0.455 nan 8.270 nan 0.000 0.422 451 V N 0.664 120.509 119.914 -0.114 0.000 3.019 451 V HA 0.652 4.772 4.120 0.000 0.000 0.317 451 V C -0.449 175.560 176.094 -0.141 0.000 1.094 451 V CA -0.511 61.611 62.300 -0.296 0.000 1.000 451 V CB 2.096 33.539 31.823 -0.633 0.000 1.060 451 V HN 0.904 nan 8.190 nan 0.000 0.443 452 E N 1.437 121.555 120.200 -0.136 0.000 3.846 452 E HA 0.373 4.724 4.350 0.000 0.000 0.216 452 E C -1.125 175.649 176.600 0.290 0.000 1.092 452 E CA -0.445 56.008 56.400 0.088 0.000 1.370 452 E CB 0.152 29.899 29.700 0.077 0.000 1.227 452 E HN 0.787 nan 8.360 nan 0.000 0.442 453 H N -0.715 118.500 119.070 0.241 0.000 2.496 453 H HA 0.128 4.685 4.556 0.000 0.000 0.342 453 H C 0.877 176.416 175.328 0.351 0.000 1.170 453 H CA -0.436 55.817 56.048 0.342 0.000 1.274 453 H CB 1.027 31.011 29.762 0.369 0.000 1.538 453 H HN 0.300 nan 8.280 nan 0.000 0.542 454 H N 0.673 119.967 119.070 0.374 0.000 2.343 454 H HA -0.119 4.438 4.556 0.000 0.000 0.303 454 H C 1.529 177.051 175.328 0.324 0.000 1.068 454 H CA 1.875 58.099 56.048 0.293 0.000 1.359 454 H CB 0.285 30.191 29.762 0.241 0.000 1.402 454 H HN 0.687 nan 8.280 nan 0.000 0.515 455 D N -0.280 120.493 120.400 0.623 0.000 2.126 455 D HA -0.304 4.336 4.640 0.000 0.000 0.190 455 D C 2.265 178.773 176.300 0.347 0.000 1.001 455 D CA 1.907 56.197 54.000 0.482 0.000 0.841 455 D CB -0.587 40.529 40.800 0.527 0.000 0.949 455 D HN 0.612 nan 8.370 nan 0.000 0.446 456 H N -0.539 118.736 119.070 0.342 0.000 2.319 456 H HA -0.147 4.409 4.556 0.000 0.000 0.299 456 H C 1.910 177.307 175.328 0.116 0.000 1.092 456 H CA 1.649 57.846 56.048 0.248 0.000 1.302 456 H CB -0.110 29.769 29.762 0.195 0.000 1.373 456 H HN 0.264 nan 8.280 nan 0.000 0.497 457 A N 0.536 123.382 122.820 0.042 0.000 1.902 457 A HA -0.112 4.208 4.320 0.000 0.000 0.217 457 A C 2.817 180.317 177.584 -0.140 0.000 1.181 457 A CA 1.502 53.485 52.037 -0.090 0.000 0.623 457 A CB -0.918 18.086 19.000 0.006 0.000 0.818 457 A HN 0.307 nan 8.150 nan 0.000 0.443 458 V N -0.236 119.588 119.914 -0.150 0.000 2.220 458 V HA -0.282 3.838 4.120 0.000 0.000 0.246 458 V C 2.608 178.606 176.094 -0.161 0.000 1.049 458 V CA 2.268 64.475 62.300 -0.155 0.000 1.003 458 V CB -0.967 30.781 31.823 -0.125 0.000 0.634 458 V HN 0.398 nan 8.190 nan 0.000 0.444 459 V N 1.028 120.844 119.914 -0.163 0.000 2.220 459 V HA -0.272 3.848 4.120 0.000 0.000 0.246 459 V C 2.723 178.695 176.094 -0.203 0.000 1.049 459 V CA 2.526 64.686 62.300 -0.234 0.000 1.003 459 V CB -1.330 30.273 31.823 -0.368 0.000 0.634 459 V HN 0.758 nan 8.190 nan 0.000 0.444 460 S N 1.203 116.778 115.700 -0.208 0.000 2.374 460 S HA -0.188 4.282 4.470 0.000 0.000 0.227 460 S C 2.100 176.606 174.600 -0.157 0.000 1.037 460 S CA 1.705 59.801 58.200 -0.173 0.000 1.024 460 S CB -1.403 61.551 63.200 -0.410 0.000 0.861 460 S HN 0.636 nan 8.310 nan 0.000 0.456 461 G N 2.485 111.179 108.800 -0.177 0.000 2.545 461 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 461 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 461 G C 1.373 176.169 174.900 -0.173 0.000 1.218 461 G CA 1.070 46.079 45.100 -0.152 0.000 0.787 461 G HN 0.601 nan 8.290 nan 0.000 0.571 462 R N -0.220 120.168 120.500 -0.187 0.000 2.196 462 R HA -0.191 4.149 4.340 0.000 0.000 0.227 462 R C 2.557 178.745 176.300 -0.186 0.000 1.108 462 R CA 2.198 58.180 56.100 -0.197 0.000 0.884 462 R CB -0.879 29.306 30.300 -0.191 0.000 0.839 462 R HN 0.280 nan 8.270 nan 0.000 0.431 463 L N 0.776 121.902 121.223 -0.161 0.000 2.082 463 L HA -0.302 4.038 4.340 0.000 0.000 0.223 463 L C 2.351 179.129 176.870 -0.153 0.000 1.086 463 L CA 2.623 57.388 54.840 -0.125 0.000 0.793 463 L CB -0.943 41.077 42.059 -0.066 0.000 0.896 463 L HN 0.492 nan 8.230 nan 0.000 0.441 464 A N -1.085 121.640 122.820 -0.159 0.000 1.940 464 A HA -0.092 4.228 4.320 0.000 0.000 0.219 464 A C 2.282 179.638 177.584 -0.380 0.000 1.176 464 A CA 1.755 53.660 52.037 -0.220 0.000 0.631 464 A CB -1.398 17.524 19.000 -0.130 0.000 0.814 464 A HN 0.599 nan 8.150 nan 0.000 0.446 465 G N -1.385 107.232 108.800 -0.305 0.000 2.603 465 G HA2 0.015 3.976 3.960 0.000 0.000 0.214 465 G HA3 0.015 3.976 3.960 0.000 0.000 0.214 465 G C 1.376 176.078 174.900 -0.330 0.000 1.140 465 G CA 0.824 45.725 45.100 -0.331 0.000 0.800 465 G HN 0.588 nan 8.290 nan 0.000 0.533 466 E N 0.637 120.671 120.200 -0.275 0.000 2.046 466 E HA -0.052 4.299 4.350 0.000 0.000 0.190 466 E C 2.266 178.734 176.600 -0.220 0.000 0.982 466 E CA 0.955 57.229 56.400 -0.210 0.000 0.800 466 E CB -0.061 29.546 29.700 -0.155 0.000 0.756 466 E HN 0.497 nan 8.360 nan 0.000 0.449 467 N N -0.391 118.138 118.700 -0.285 0.000 2.166 467 N HA -0.155 4.586 4.740 0.000 0.000 0.186 467 N C 1.781 176.973 175.510 -0.529 0.000 1.019 467 N CA 1.121 53.998 53.050 -0.288 0.000 0.856 467 N CB -0.031 38.319 38.487 -0.228 0.000 0.993 467 N HN 0.133 nan 8.380 nan 0.000 0.426 468 M N 0.162 119.210 119.600 -0.920 0.000 2.108 468 M HA -0.107 4.373 4.480 0.000 0.000 0.261 468 M C 0.948 177.144 176.300 -0.173 0.000 1.066 468 M CA 1.124 55.884 55.300 -0.900 0.000 1.107 468 M CB -0.520 31.736 32.600 -0.573 0.000 1.356 468 M HN 0.176 nan 8.290 nan 0.000 0.406 469 T N -0.973 113.522 114.554 -0.097 0.000 4.058 469 T HA 0.438 4.788 4.350 0.000 0.000 0.252 469 T C 0.903 175.607 174.700 0.007 0.000 1.264 469 T CA -0.114 62.001 62.100 0.024 0.000 1.094 469 T CB -0.842 68.006 68.868 -0.033 0.000 1.316 469 T HN 0.618 nan 8.240 nan 0.000 0.872 470 G N 0.971 109.802 108.800 0.052 0.000 2.441 470 G HA2 -0.126 3.835 3.960 0.000 0.000 0.298 470 G HA3 -0.126 3.835 3.960 0.000 0.000 0.298 470 G C 0.769 175.696 174.900 0.044 0.000 0.949 470 G CA 0.007 45.153 45.100 0.077 0.000 1.072 470 G HN 1.245 nan 8.290 nan 0.000 0.512 471 A N -0.039 122.793 122.820 0.020 0.000 2.390 471 A HA 0.766 5.086 4.320 0.000 0.000 0.232 471 A C 2.107 179.713 177.584 0.038 0.000 1.233 471 A CA 1.359 53.400 52.037 0.007 0.000 0.907 471 A CB -0.038 18.940 19.000 -0.036 0.000 0.967 471 A HN 2.422 nan 8.150 nan 0.000 0.512 472 A N -0.223 122.651 122.820 0.090 0.000 2.681 472 A HA -0.247 4.073 4.320 0.000 0.000 0.304 472 A C 0.484 178.129 177.584 0.102 0.000 1.516 472 A CA 1.744 53.855 52.037 0.124 0.000 0.837 472 A CB -1.929 17.132 19.000 0.103 0.000 0.998 472 A HN 0.576 nan 8.150 nan 0.000 0.466 473 K N -0.426 120.028 120.400 0.090 0.000 2.138 473 K HA 0.523 4.843 4.320 0.000 0.000 0.263 473 K C -2.479 174.196 176.600 0.124 0.000 0.965 473 K CA -2.435 53.892 56.287 0.066 0.000 0.868 473 K CB 1.115 33.627 32.500 0.020 0.000 1.083 473 K HN 0.101 nan 8.250 nan 0.000 0.443 474 P HA -0.097 nan 4.420 nan 0.000 0.272 474 P C -1.391 176.092 177.300 0.305 0.000 1.248 474 P CA 0.116 63.359 63.100 0.238 0.000 0.799 474 P CB 0.232 32.055 31.700 0.206 0.000 0.997 475 Y N -0.259 120.218 120.300 0.295 0.000 2.331 475 Y HA 0.332 4.882 4.550 0.000 0.000 0.338 475 Y C -0.141 176.031 175.900 0.454 0.000 0.976 475 Y CA -0.108 58.167 58.100 0.292 0.000 1.137 475 Y CB 0.621 39.218 38.460 0.227 0.000 1.172 475 Y HN 0.386 nan 8.280 nan 0.000 0.478 476 W N 3.246 124.498 121.300 -0.080 0.000 2.741 476 W HA 0.149 4.809 4.660 0.000 0.000 0.317 476 W C 0.267 176.793 176.519 0.011 0.000 1.029 476 W CA -0.103 57.266 57.345 0.040 0.000 1.511 476 W CB -0.270 29.210 29.460 0.033 0.000 1.025 476 W HN 0.601 nan 8.180 nan 0.000 0.554 477 H N 1.363 120.289 119.070 -0.241 0.000 2.998 477 H HA 0.031 4.587 4.556 0.000 0.000 0.353 477 H C -0.000 175.377 175.328 0.082 0.000 1.099 477 H CA 1.301 57.264 56.048 -0.142 0.000 1.393 477 H CB 0.685 30.257 29.762 -0.317 0.000 1.343 477 H HN -0.028 nan 8.280 nan 0.000 0.609 478 Q N 2.554 122.075 119.800 -0.464 0.000 2.431 478 Q HA 0.191 4.531 4.340 0.000 0.000 0.249 478 Q C -0.462 175.329 176.000 -0.348 0.000 1.025 478 Q CA -0.542 55.112 55.803 -0.249 0.000 0.835 478 Q CB 1.252 29.892 28.738 -0.164 0.000 1.207 478 Q HN 0.622 nan 8.270 nan 0.000 0.490 479 S N 3.208 118.937 115.700 0.047 0.000 2.560 479 S HA 0.328 4.798 4.470 0.000 0.000 0.284 479 S C -0.159 174.676 174.600 0.391 0.000 1.327 479 S CA -0.269 58.133 58.200 0.338 0.000 1.055 479 S CB 0.234 63.698 63.200 0.439 0.000 0.868 479 S HN 0.574 nan 8.310 nan 0.000 0.506 480 M N 4.406 124.247 119.600 0.402 0.000 2.465 480 M HA 0.729 5.210 4.480 0.000 0.000 0.316 480 M C -1.164 175.113 176.300 -0.037 0.000 1.121 480 M CA -0.808 54.608 55.300 0.193 0.000 0.934 480 M CB 1.571 34.263 32.600 0.153 0.000 1.692 480 M HN 0.508 nan 8.290 nan 0.000 0.444 481 F N 3.246 122.899 119.950 -0.495 0.000 2.470 481 F HA 0.909 5.437 4.527 0.001 0.000 0.329 481 F C -1.521 174.241 175.800 -0.063 0.000 1.072 481 F CA -0.258 57.413 58.000 -0.549 0.000 0.989 481 F CB 1.371 39.877 39.000 -0.825 0.000 1.193 481 F HN 0.907 nan 8.300 nan 0.000 0.481 482 W N 3.819 124.226 121.300 -1.490 0.000 3.213 482 W HA 0.683 5.343 4.660 0.000 0.000 0.318 482 W C -2.181 173.653 176.519 -1.141 0.000 1.248 482 W CA -1.099 55.685 57.345 -0.935 0.000 1.187 482 W CB 1.114 30.353 29.460 -0.369 0.000 1.403 482 W HN 0.610 nan 8.180 nan 0.000 0.556 483 S N 2.000 117.475 115.700 -0.374 0.000 2.541 483 S HA 0.476 4.946 4.470 0.000 0.000 0.280 483 S C -1.831 172.983 174.600 0.357 0.000 1.112 483 S CA -0.536 57.594 58.200 -0.117 0.000 0.925 483 S CB 1.215 64.533 63.200 0.198 0.000 1.067 483 S HN 0.481 nan 8.310 nan 0.000 0.479 484 D N 2.845 123.438 120.400 0.322 0.000 2.278 484 D HA 0.408 5.048 4.640 0.000 0.000 0.245 484 D C -0.808 175.678 176.300 0.310 0.000 1.052 484 D CA -0.196 54.017 54.000 0.354 0.000 0.834 484 D CB 1.571 42.631 40.800 0.433 0.000 1.194 484 D HN 0.439 nan 8.370 nan 0.000 0.481 485 L N 2.425 123.817 121.223 0.281 0.000 2.283 485 L HA 0.501 4.841 4.340 0.000 0.000 0.281 485 L C 1.134 178.042 176.870 0.064 0.000 1.033 485 L CA -0.486 54.488 54.840 0.223 0.000 0.848 485 L CB 0.857 43.082 42.059 0.277 0.000 1.226 485 L HN 0.540 nan 8.230 nan 0.000 0.429 486 G N 4.286 113.068 108.800 -0.031 0.000 2.894 486 G HA2 -0.212 3.748 3.960 0.000 0.000 0.247 486 G HA3 -0.212 3.748 3.960 0.000 0.000 0.247 486 G C -2.054 172.262 174.900 -0.973 0.000 1.442 486 G CA -0.358 44.465 45.100 -0.462 0.000 0.897 486 G HN 0.525 nan 8.290 nan 0.000 0.550 487 P HA 0.138 nan 4.420 nan 0.000 0.245 487 P C 0.479 177.348 177.300 -0.717 0.000 1.212 487 P CA 1.271 63.444 63.100 -1.546 0.000 0.774 487 P CB 0.270 31.346 31.700 -1.040 0.000 0.999 488 D N -0.981 119.171 120.400 -0.415 0.000 2.379 488 D HA 0.128 4.769 4.640 0.000 0.000 0.208 488 D C -0.048 176.218 176.300 -0.056 0.000 1.065 488 D CA 0.398 54.291 54.000 -0.179 0.000 0.848 488 D CB 0.695 41.443 40.800 -0.087 0.000 0.949 488 D HN -0.066 nan 8.370 nan 0.000 0.509 489 V N -0.210 119.683 119.914 -0.035 0.000 2.817 489 V HA 0.718 4.838 4.120 0.000 0.000 0.303 489 V C -0.098 176.061 176.094 0.108 0.000 1.151 489 V CA -0.932 61.426 62.300 0.098 0.000 0.929 489 V CB 2.092 34.085 31.823 0.283 0.000 1.030 489 V HN 0.024 nan 8.190 nan 0.000 0.427 490 G N 2.876 111.746 108.800 0.117 0.000 2.682 490 G HA2 0.709 4.670 3.960 0.000 0.000 0.300 490 G HA3 0.709 4.670 3.960 0.000 0.000 0.300 490 G C -2.126 172.829 174.900 0.092 0.000 1.391 490 G CA -0.483 44.772 45.100 0.258 0.000 0.990 490 G HN 0.432 nan 8.290 nan 0.000 0.501 491 Y N 0.495 121.011 120.300 0.360 0.000 2.341 491 Y HA 0.524 5.074 4.550 0.000 0.000 0.338 491 Y C 0.509 176.520 175.900 0.185 0.000 0.965 491 Y CA -0.789 57.475 58.100 0.274 0.000 1.108 491 Y CB 2.208 40.879 38.460 0.352 0.000 1.180 491 Y HN 0.460 nan 8.280 nan 0.000 0.458 492 E N 1.719 122.060 120.200 0.236 0.000 2.212 492 E HA 0.869 5.220 4.350 0.000 0.000 0.270 492 E C -1.026 175.644 176.600 0.117 0.000 0.956 492 E CA -1.001 55.493 56.400 0.157 0.000 0.825 492 E CB 1.921 31.672 29.700 0.086 0.000 1.167 492 E HN 0.713 nan 8.360 nan 0.000 0.400 493 A N 2.388 125.266 122.820 0.096 0.000 2.606 493 A HA 0.835 5.155 4.320 0.000 0.000 0.293 493 A C -1.476 176.131 177.584 0.037 0.000 1.082 493 A CA -0.544 51.519 52.037 0.044 0.000 0.685 493 A CB 1.372 20.394 19.000 0.037 0.000 1.284 493 A HN 0.589 nan 8.150 nan 0.000 0.408 494 I N -0.164 120.408 120.570 0.003 0.000 2.800 494 I HA 0.570 4.740 4.170 0.000 0.000 0.294 494 I C 0.368 176.479 176.117 -0.009 0.000 1.538 494 I CA 0.936 62.261 61.300 0.042 0.000 1.010 494 I CB 1.927 39.953 38.000 0.043 0.000 1.381 494 I HN 2.286 nan 8.210 nan 0.000 0.462 495 G N 5.195 114.001 108.800 0.009 0.000 2.545 495 G HA2 -0.184 3.776 3.960 0.000 0.000 0.240 495 G HA3 -0.184 3.776 3.960 0.000 0.000 0.240 495 G C -1.409 173.445 174.900 -0.077 0.000 1.172 495 G CA -0.028 45.050 45.100 -0.037 0.000 0.949 495 G HN 0.770 nan 8.290 nan 0.000 0.574 496 L N 0.980 122.138 121.223 -0.107 0.000 2.342 496 L HA 0.637 4.977 4.340 0.000 0.000 0.276 496 L C 0.128 176.859 176.870 -0.231 0.000 0.997 496 L CA -0.879 53.884 54.840 -0.128 0.000 0.838 496 L CB 1.813 43.826 42.059 -0.077 0.000 1.224 496 L HN 1.058 nan 8.230 nan 0.000 0.416 497 V N 0.136 119.871 119.914 -0.299 0.000 2.444 497 V HA 0.726 4.846 4.120 0.000 0.000 0.294 497 V C -1.007 175.003 176.094 -0.139 0.000 1.022 497 V CA -0.413 61.550 62.300 -0.560 0.000 0.850 497 V CB 1.631 33.027 31.823 -0.712 0.000 0.992 497 V HN 0.695 nan 8.190 nan 0.000 0.426 498 D N 3.036 123.512 120.400 0.127 0.000 2.859 498 D HA 0.294 4.934 4.640 0.000 0.000 0.223 498 D C 0.994 177.465 176.300 0.284 0.000 1.218 498 D CA 0.327 54.427 54.000 0.165 0.000 0.850 498 D CB 2.945 43.805 40.800 0.100 0.000 1.656 498 D HN 0.665 nan 8.370 nan 0.000 0.484 499 S N 1.536 117.328 115.700 0.154 0.000 2.382 499 S HA -0.190 4.280 4.470 0.000 0.000 0.228 499 S C 1.817 176.447 174.600 0.049 0.000 1.027 499 S CA 1.829 60.080 58.200 0.085 0.000 0.991 499 S CB -0.376 62.839 63.200 0.025 0.000 0.823 499 S HN 0.448 nan 8.310 nan 0.000 0.469 500 S N 1.182 116.915 115.700 0.055 0.000 2.507 500 S HA 0.190 4.660 4.470 0.000 0.000 0.235 500 S C 0.685 175.310 174.600 0.042 0.000 0.988 500 S CA -0.152 58.071 58.200 0.038 0.000 0.944 500 S CB -0.849 62.372 63.200 0.034 0.000 0.762 500 S HN 0.534 nan 8.310 nan 0.000 0.526 501 L N 1.723 122.987 121.223 0.068 0.000 2.418 501 L HA 0.426 4.766 4.340 0.000 0.000 0.265 501 L C -2.313 174.566 176.870 0.015 0.000 1.143 501 L CA -2.583 52.298 54.840 0.068 0.000 0.809 501 L CB 0.099 42.243 42.059 0.142 0.000 1.124 501 L HN -0.011 nan 8.230 nan 0.000 0.456 502 P HA 0.059 nan 4.420 nan 0.000 0.265 502 P C -0.930 176.346 177.300 -0.041 0.000 1.193 502 P CA 0.176 63.274 63.100 -0.003 0.000 0.765 502 P CB 0.547 32.258 31.700 0.018 0.000 0.823 503 T N 2.211 116.728 114.554 -0.061 0.000 2.886 503 T HA 0.490 4.840 4.350 0.000 0.000 0.292 503 T C -0.786 173.912 174.700 -0.004 0.000 1.012 503 T CA -0.392 61.634 62.100 -0.123 0.000 0.982 503 T CB 1.083 69.846 68.868 -0.174 0.000 1.018 503 T HN -0.022 nan 8.240 nan 0.000 0.451 504 V N 1.913 121.861 119.914 0.057 0.000 2.656 504 V HA 0.890 5.011 4.120 0.000 0.000 0.307 504 V C 0.229 176.436 176.094 0.189 0.000 1.051 504 V CA -0.719 61.666 62.300 0.142 0.000 0.893 504 V CB 2.114 34.042 31.823 0.176 0.000 0.999 504 V HN 1.049 nan 8.190 nan 0.000 0.426 505 G N 2.845 111.768 108.800 0.205 0.000 2.723 505 G HA2 0.636 4.596 3.960 0.000 0.000 0.295 505 G HA3 0.636 4.596 3.960 0.000 0.000 0.295 505 G C -1.433 173.569 174.900 0.170 0.000 1.464 505 G CA -0.431 44.788 45.100 0.198 0.000 1.012 505 G HN 0.539 nan 8.290 nan 0.000 0.522 506 V N 1.997 121.826 119.914 -0.143 0.000 2.513 506 V HA 0.730 4.850 4.120 0.000 0.000 0.299 506 V C -0.807 175.040 176.094 -0.410 0.000 1.035 506 V CA -0.610 61.635 62.300 -0.092 0.000 0.889 506 V CB 1.297 33.106 31.823 -0.023 0.000 0.988 506 V HN 0.605 nan 8.190 nan 0.000 0.440 507 F N 1.762 121.627 119.950 -0.142 0.000 2.588 507 F HA 0.872 5.399 4.527 0.000 0.000 0.310 507 F C 0.229 175.888 175.800 -0.236 0.000 1.082 507 F CA -0.381 57.504 58.000 -0.192 0.000 0.929 507 F CB 2.275 41.110 39.000 -0.275 0.000 1.254 507 F HN 0.675 nan 8.300 nan 0.000 0.455 508 A N 1.874 124.711 122.820 0.028 0.000 2.593 508 A HA 0.635 4.955 4.320 0.000 0.000 0.290 508 A C -1.369 176.311 177.584 0.161 0.000 1.126 508 A CA -1.012 51.078 52.037 0.088 0.000 0.695 508 A CB 1.685 20.711 19.000 0.043 0.000 1.290 508 A HN 0.673 nan 8.150 nan 0.000 0.414 509 K N 0.856 121.378 120.400 0.203 0.000 2.412 509 K HA 0.474 4.794 4.320 0.000 0.000 0.281 509 K C 0.260 176.866 176.600 0.009 0.000 1.027 509 K CA 0.206 56.563 56.287 0.118 0.000 0.989 509 K CB 0.554 33.114 32.500 0.099 0.000 0.935 509 K HN 0.889 nan 8.250 nan 0.000 0.475 510 A N 3.186 125.966 122.820 -0.067 0.000 2.371 510 A HA 0.210 4.530 4.320 0.000 0.000 0.257 510 A C 0.257 177.808 177.584 -0.055 0.000 1.089 510 A CA -0.274 51.693 52.037 -0.116 0.000 0.794 510 A CB 0.433 19.299 19.000 -0.222 0.000 1.029 510 A HN 0.868 nan 8.150 nan 0.000 0.488 511 T N -1.356 113.172 114.554 -0.044 0.000 2.912 511 T HA 0.528 4.878 4.350 0.000 0.000 0.280 511 T C 1.339 176.027 174.700 -0.021 0.000 0.989 511 T CA 0.047 62.135 62.100 -0.019 0.000 0.995 511 T CB 1.147 70.013 68.868 -0.004 0.000 1.077 511 T HN 1.436 nan 8.240 nan 0.000 0.531 512 A N 0.457 123.270 122.820 -0.012 0.000 2.054 512 A HA -0.187 4.133 4.320 0.000 0.000 0.223 512 A C 2.257 179.835 177.584 -0.010 0.000 1.169 512 A CA 2.130 54.160 52.037 -0.012 0.000 0.655 512 A CB -1.161 17.835 19.000 -0.008 0.000 0.812 512 A HN 0.867 nan 8.150 nan 0.000 0.462 513 Q N 0.008 119.809 119.800 0.002 0.000 2.378 513 Q HA -0.003 4.337 4.340 0.000 0.000 0.205 513 Q C -0.354 175.687 176.000 0.067 0.000 0.954 513 Q CA 0.703 56.518 55.803 0.021 0.000 0.901 513 Q CB 0.289 29.046 28.738 0.032 0.000 0.981 513 Q HN 0.552 nan 8.270 nan 0.000 0.483 514 D N 2.339 122.764 120.400 0.041 0.000 2.563 514 D HA 0.120 4.760 4.640 0.000 0.000 0.222 514 D C -0.606 175.759 176.300 0.107 0.000 1.145 514 D CA 0.051 54.087 54.000 0.060 0.000 1.001 514 D CB -0.365 40.373 40.800 -0.102 0.000 1.049 514 D HN 0.298 nan 8.370 nan 0.000 0.515 515 N N -0.129 118.797 118.700 0.377 0.000 4.107 515 N HA 0.009 4.749 4.740 0.000 0.000 0.213 515 N C -2.894 172.472 175.510 -0.240 0.000 1.216 515 N CA -0.857 52.308 53.050 0.192 0.000 0.925 515 N CB 1.558 40.021 38.487 -0.040 0.000 1.541 515 N HN -0.209 nan 8.380 nan 0.000 0.524 516 P HA -0.153 nan 4.420 nan 0.000 0.220 516 P C 1.248 178.325 177.300 -0.371 0.000 1.148 516 P CA 1.430 64.148 63.100 -0.637 0.000 0.803 516 P CB 0.459 31.921 31.700 -0.397 0.000 0.782 517 K N 0.816 121.007 120.400 -0.348 0.000 2.020 517 K HA -0.135 4.186 4.320 0.000 0.000 0.212 517 K C 2.197 178.745 176.600 -0.086 0.000 1.050 517 K CA 2.346 58.550 56.287 -0.139 0.000 0.929 517 K CB -0.805 31.610 32.500 -0.142 0.000 0.714 517 K HN -0.027 nan 8.250 nan 0.000 0.443 518 S N 0.273 115.896 115.700 -0.130 0.000 2.355 518 S HA -0.104 4.366 4.470 0.000 0.000 0.222 518 S C 2.107 176.629 174.600 -0.131 0.000 1.031 518 S CA 1.061 59.205 58.200 -0.094 0.000 0.993 518 S CB -0.516 62.647 63.200 -0.061 0.000 0.859 518 S HN 0.532 nan 8.310 nan 0.000 0.453 519 A N 1.293 123.947 122.820 -0.277 0.000 2.019 519 A HA -0.100 4.220 4.320 0.000 0.000 0.219 519 A C 2.258 179.716 177.584 -0.210 0.000 1.164 519 A CA 1.926 53.761 52.037 -0.336 0.000 0.644 519 A CB -1.050 17.447 19.000 -0.840 0.000 0.805 519 A HN 0.487 nan 8.150 nan 0.000 0.449 520 T N -0.314 114.157 114.554 -0.140 0.000 2.770 520 T HA -0.066 4.285 4.350 0.000 0.000 0.258 520 T C 1.731 176.409 174.700 -0.037 0.000 1.039 520 T CA 1.276 63.346 62.100 -0.049 0.000 1.143 520 T CB -0.238 68.681 68.868 0.084 0.000 0.866 520 T HN 0.635 nan 8.240 nan 0.000 0.428 521 E N 1.206 121.392 120.200 -0.022 0.000 2.130 521 E HA -0.204 4.146 4.350 0.000 0.000 0.196 521 E C 2.314 178.897 176.600 -0.029 0.000 0.998 521 E CA 1.152 57.541 56.400 -0.018 0.000 0.806 521 E CB -0.102 29.591 29.700 -0.012 0.000 0.738 521 E HN 0.574 nan 8.360 nan 0.000 0.459 522 Q N 0.263 120.038 119.800 -0.041 0.000 1.864 522 Q HA -0.116 4.224 4.340 0.000 0.000 0.219 522 Q C 2.489 178.465 176.000 -0.039 0.000 0.975 522 Q CA 1.497 57.278 55.803 -0.036 0.000 0.862 522 Q CB -0.288 28.428 28.738 -0.036 0.000 0.913 522 Q HN 0.235 nan 8.270 nan 0.000 0.431 523 S N -0.558 115.111 115.700 -0.052 0.000 2.407 523 S HA -0.170 4.301 4.470 0.000 0.000 0.235 523 S C 1.585 176.155 174.600 -0.050 0.000 1.036 523 S CA 1.443 59.611 58.200 -0.053 0.000 1.013 523 S CB -0.645 62.509 63.200 -0.076 0.000 0.820 523 S HN 0.761 nan 8.310 nan 0.000 0.476 524 G N -0.639 108.130 108.800 -0.052 0.000 2.176 524 G HA2 -0.180 3.780 3.960 0.000 0.000 0.232 524 G HA3 -0.180 3.780 3.960 0.000 0.000 0.232 524 G C 0.173 175.040 174.900 -0.056 0.000 0.986 524 G CA 0.405 45.476 45.100 -0.047 0.000 0.643 524 G HN 0.969 nan 8.290 nan 0.000 0.522 525 T N -1.552 112.962 114.554 -0.068 0.000 2.901 525 T HA 0.633 4.983 4.350 0.000 0.000 0.293 525 T C 1.244 175.888 174.700 -0.092 0.000 1.084 525 T CA 0.703 62.759 62.100 -0.073 0.000 1.008 525 T CB 1.464 70.289 68.868 -0.073 0.000 1.170 525 T HN 0.879 nan 8.240 nan 0.000 0.509 526 G N 1.349 110.105 108.800 -0.074 0.000 2.850 526 G HA2 0.211 4.171 3.960 0.000 0.000 0.211 526 G HA3 0.211 4.171 3.960 0.000 0.000 0.211 526 G C 0.279 175.088 174.900 -0.151 0.000 1.124 526 G CA -0.054 44.994 45.100 -0.086 0.000 0.769 526 G HN 0.569 nan 8.290 nan 0.000 0.535 527 I N 1.863 122.323 120.570 -0.184 0.000 2.294 527 I HA 0.330 4.500 4.170 0.000 0.000 0.295 527 I C 1.329 176.997 176.117 -0.749 0.000 1.098 527 I CA -0.580 60.491 61.300 -0.382 0.000 1.277 527 I CB 1.194 39.140 38.000 -0.090 0.000 1.434 527 I HN -0.014 nan 8.210 nan 0.000 0.498 528 R N 3.836 123.380 120.500 -1.594 0.000 2.152 528 R HA -0.126 4.214 4.340 0.000 0.000 0.232 528 R C 2.088 178.031 176.300 -0.595 0.000 1.117 528 R CA 1.581 57.015 56.100 -1.111 0.000 0.981 528 R CB -0.128 29.306 30.300 -1.444 0.000 0.870 528 R HN 0.692 nan 8.270 nan 0.000 0.451 529 S N -0.469 114.924 115.700 -0.512 0.000 2.537 529 S HA -0.099 4.371 4.470 0.000 0.000 0.240 529 S C 1.274 175.860 174.600 -0.024 0.000 0.981 529 S CA 1.036 59.197 58.200 -0.065 0.000 0.948 529 S CB -0.164 63.161 63.200 0.209 0.000 0.759 529 S HN 0.452 nan 8.310 nan 0.000 0.531 530 E N 1.648 121.785 120.200 -0.106 0.000 2.099 530 E HA -0.037 4.313 4.350 0.000 0.000 0.191 530 E C 2.382 178.945 176.600 -0.061 0.000 0.962 530 E CA 0.838 57.210 56.400 -0.047 0.000 0.826 530 E CB -0.203 29.474 29.700 -0.039 0.000 0.788 530 E HN 0.668 nan 8.360 nan 0.000 0.461 531 S N 1.543 117.174 115.700 -0.115 0.000 2.368 531 S HA -0.160 4.310 4.470 0.000 0.000 0.225 531 S C 1.711 176.286 174.600 -0.042 0.000 1.030 531 S CA 1.009 59.156 58.200 -0.089 0.000 0.999 531 S CB -0.170 62.951 63.200 -0.131 0.000 0.844 531 S HN 0.103 nan 8.310 nan 0.000 0.459 532 E N 1.284 121.461 120.200 -0.039 0.000 2.502 532 E HA 0.143 4.493 4.350 0.000 0.000 0.194 532 E C 0.481 177.101 176.600 0.034 0.000 1.062 532 E CA 0.460 56.867 56.400 0.010 0.000 0.867 532 E CB -0.550 29.164 29.700 0.023 0.000 0.888 532 E HN 0.620 nan 8.360 nan 0.000 0.510 533 T N 1.547 116.119 114.554 0.030 0.000 0.541 533 T HA -0.229 4.122 4.350 0.000 0.000 0.774 533 T C 0.619 175.383 174.700 0.107 0.000 0.992 533 T CA 1.532 63.664 62.100 0.053 0.000 4.077 533 T CB -0.209 68.684 68.868 0.042 0.000 2.303 533 T HN 0.435 nan 8.240 nan 0.000 0.398 534 E N -0.599 119.681 120.200 0.134 0.000 2.499 534 E HA 0.414 4.764 4.350 0.000 0.000 0.199 534 E C 0.745 177.484 176.600 0.232 0.000 1.016 534 E CA 0.041 56.613 56.400 0.287 0.000 0.933 534 E CB 0.273 30.118 29.700 0.241 0.000 1.050 534 E HN 0.660 nan 8.360 nan 0.000 0.462 535 S N 0.681 116.457 115.700 0.127 0.000 2.640 535 S HA 0.243 4.713 4.470 0.000 0.000 0.262 535 S C 0.244 174.893 174.600 0.081 0.000 1.232 535 S CA -0.797 57.460 58.200 0.095 0.000 0.988 535 S CB 0.788 64.025 63.200 0.061 0.000 1.034 535 S HN 0.278 nan 8.310 nan 0.000 0.569 536 E N -0.428 119.812 120.200 0.068 0.000 2.759 536 E HA 0.490 4.840 4.350 0.000 0.000 0.318 536 E C -0.400 176.228 176.600 0.047 0.000 1.093 536 E CA -0.546 55.889 56.400 0.058 0.000 0.762 536 E CB 0.568 30.311 29.700 0.073 0.000 1.543 536 E HN 0.873 nan 8.360 nan 0.000 0.381 559 Y N 0.490 120.850 120.300 0.099 0.000 2.326 559 Y HA 0.529 5.079 4.550 0.000 0.000 0.333 559 Y C 1.823 177.736 175.900 0.023 0.000 1.240 559 Y CA 0.718 58.868 58.100 0.083 0.000 1.365 559 Y CB 1.288 39.827 38.460 0.133 0.000 1.289 559 Y HN -0.033 nan 8.280 nan 0.000 0.548 560 G N 0.593 109.353 108.800 -0.066 0.000 2.937 560 G HA2 0.159 4.119 3.960 0.000 0.000 0.162 560 G HA3 0.159 4.119 3.960 0.000 0.000 0.162 560 G C -0.328 173.652 174.900 -1.532 0.000 1.352 560 G CA -0.437 44.266 45.100 -0.662 0.000 0.843 560 G HN 0.563 nan 8.290 nan 0.000 0.965 561 K N -0.784 119.046 120.400 -0.950 0.000 2.533 561 K HA 0.835 5.155 4.320 0.000 0.000 0.272 561 K C -0.420 175.981 176.600 -0.333 0.000 0.985 561 K CA -0.537 55.237 56.287 -0.855 0.000 0.876 561 K CB 2.245 34.397 32.500 -0.580 0.000 1.452 561 K HN 0.763 nan 8.250 nan 0.000 0.439 562 G N -0.218 108.361 108.800 -0.369 0.000 2.316 562 G HA2 0.370 4.331 3.960 0.000 0.000 0.296 562 G HA3 0.370 4.331 3.960 0.000 0.000 0.296 562 G C -2.067 172.457 174.900 -0.628 0.000 1.399 562 G CA -0.296 44.447 45.100 -0.595 0.000 0.833 562 G HN 0.874 nan 8.290 nan 0.000 0.565 563 V N -0.066 119.374 119.914 -0.791 0.000 2.680 563 V HA 0.872 4.993 4.120 0.000 0.000 0.309 563 V C -0.737 174.872 176.094 -0.809 0.000 1.052 563 V CA -1.070 60.716 62.300 -0.857 0.000 0.908 563 V CB 1.461 32.520 31.823 -1.273 0.000 1.001 563 V HN 0.736 nan 8.190 nan 0.000 0.431 564 I N 6.472 126.689 120.570 -0.589 0.000 2.410 564 I HA 0.439 4.609 4.170 0.000 0.000 0.286 564 I C -0.953 175.004 176.117 -0.266 0.000 1.009 564 I CA -0.273 60.828 61.300 -0.331 0.000 1.111 564 I CB 1.568 39.534 38.000 -0.056 0.000 1.262 564 I HN 0.506 nan 8.210 nan 0.000 0.443 565 F N 5.235 125.193 119.950 0.013 0.000 2.396 565 F HA 0.351 4.878 4.527 0.000 0.000 0.343 565 F C -0.257 175.627 175.800 0.140 0.000 1.104 565 F CA -0.386 57.670 58.000 0.093 0.000 1.161 565 F CB 0.465 39.475 39.000 0.017 0.000 1.146 565 F HN 0.263 nan 8.300 nan 0.000 0.522 566 Y N 3.852 124.245 120.300 0.155 0.000 2.353 566 Y HA 0.468 5.018 4.550 0.000 0.000 0.340 566 Y C 0.050 176.013 175.900 0.105 0.000 0.972 566 Y CA -0.994 57.168 58.100 0.104 0.000 1.157 566 Y CB 0.575 39.070 38.460 0.058 0.000 1.157 566 Y HN 0.355 nan 8.280 nan 0.000 0.495 567 L N 3.847 125.178 121.223 0.180 0.000 2.387 567 L HA 0.662 5.003 4.340 0.000 0.000 0.266 567 L C 0.069 177.000 176.870 0.100 0.000 1.059 567 L CA -1.035 53.880 54.840 0.124 0.000 0.801 567 L CB 1.549 43.654 42.059 0.076 0.000 1.223 567 L HN 0.510 nan 8.230 nan 0.000 0.456 568 R N 1.168 121.713 120.500 0.075 0.000 2.659 568 R HA 0.197 4.537 4.340 0.000 0.000 0.290 568 R C -1.713 174.611 176.300 0.040 0.000 1.253 568 R CA -0.540 55.593 56.100 0.054 0.000 1.010 568 R CB 0.856 31.188 30.300 0.053 0.000 1.236 568 R HN 0.787 nan 8.270 nan 0.000 0.413 569 D N 3.566 123.984 120.400 0.031 0.000 2.990 569 D HA -0.148 4.492 4.640 0.000 0.000 0.245 569 D C -0.326 175.987 176.300 0.021 0.000 1.120 569 D CA 1.240 55.253 54.000 0.021 0.000 0.838 569 D CB -0.553 40.258 40.800 0.017 0.000 1.000 569 D HN 0.781 nan 8.370 nan 0.000 0.420 570 K N -2.085 118.328 120.400 0.022 0.000 2.985 570 K HA -0.248 4.072 4.320 0.000 0.000 0.277 570 K C -0.391 176.231 176.600 0.036 0.000 1.075 570 K CA 1.238 57.537 56.287 0.021 0.000 0.822 570 K CB -0.545 31.960 32.500 0.009 0.000 1.211 570 K HN 0.389 nan 8.250 nan 0.000 0.458 571 V N 1.487 121.428 119.914 0.045 0.000 2.407 571 V HA 0.170 4.290 4.120 0.000 0.000 0.291 571 V C 0.122 176.265 176.094 0.081 0.000 1.018 571 V CA -0.987 61.351 62.300 0.062 0.000 0.842 571 V CB 1.855 33.701 31.823 0.038 0.000 0.996 571 V HN -0.029 nan 8.190 nan 0.000 0.426 572 V N 6.563 126.540 119.914 0.105 0.000 2.506 572 V HA -0.027 4.093 4.120 0.000 0.000 0.296 572 V C 1.198 177.365 176.094 0.122 0.000 1.004 572 V CA 1.162 63.546 62.300 0.139 0.000 1.150 572 V CB 0.884 32.809 31.823 0.169 0.000 0.911 572 V HN 0.873 nan 8.190 nan 0.000 0.476 573 V N 2.028 122.018 119.914 0.127 0.000 3.604 573 V HA 0.699 4.819 4.120 0.000 0.000 0.277 573 V C 0.696 176.823 176.094 0.055 0.000 1.399 573 V CA 0.811 63.157 62.300 0.077 0.000 1.034 573 V CB 0.327 32.185 31.823 0.058 0.000 0.824 573 V HN 0.891 nan 8.190 nan 0.000 0.439 574 G N -0.218 108.638 108.800 0.095 0.000 2.692 574 G HA2 0.763 4.723 3.960 0.000 0.000 0.291 574 G HA3 0.763 4.723 3.960 0.000 0.000 0.291 574 G C -1.786 173.132 174.900 0.031 0.000 1.423 574 G CA -0.753 44.327 45.100 -0.033 0.000 0.843 574 G HN 0.187 nan 8.290 nan 0.000 0.486 575 I N 0.425 120.938 120.570 -0.095 0.000 2.649 575 I HA 0.298 4.468 4.170 0.000 0.000 0.289 575 I C -0.858 175.188 176.117 -0.119 0.000 1.222 575 I CA -0.854 60.410 61.300 -0.060 0.000 1.046 575 I CB 2.549 40.515 38.000 -0.056 0.000 1.272 575 I HN 0.228 nan 8.210 nan 0.000 0.425 576 V N 6.990 126.873 119.914 -0.052 0.000 2.398 576 V HA 0.486 4.606 4.120 0.000 0.000 0.286 576 V C -0.205 175.816 176.094 -0.121 0.000 1.026 576 V CA -0.480 61.813 62.300 -0.011 0.000 0.868 576 V CB 1.884 33.790 31.823 0.138 0.000 0.982 576 V HN 0.425 nan 8.190 nan 0.000 0.443 577 L N 4.343 125.500 121.223 -0.110 0.000 2.307 577 L HA 0.493 4.833 4.340 0.000 0.000 0.284 577 L C -1.016 175.817 176.870 -0.062 0.000 1.023 577 L CA -0.198 54.507 54.840 -0.226 0.000 0.810 577 L CB 1.624 43.502 42.059 -0.302 0.000 1.231 577 L HN 0.710 nan 8.230 nan 0.000 0.423 578 W N 5.530 126.615 121.300 -0.357 0.000 2.296 578 W HA 0.352 5.012 4.660 0.001 0.000 0.316 578 W C 0.359 176.592 176.519 -0.476 0.000 1.022 578 W CA -0.891 56.231 57.345 -0.370 0.000 1.324 578 W CB 0.360 29.648 29.460 -0.286 0.000 1.227 578 W HN 0.601 nan 8.180 nan 0.000 0.409 579 N N 3.073 121.395 118.700 -0.631 0.000 2.741 579 N HA -0.192 4.548 4.740 0.000 0.000 0.250 579 N C -1.063 173.838 175.510 -1.016 0.000 1.115 579 N CA 1.165 53.686 53.050 -0.883 0.000 0.724 579 N CB -1.522 36.523 38.487 -0.738 0.000 1.090 579 N HN 0.213 nan 8.380 nan 0.000 0.558 580 V N 1.461 120.775 119.914 -1.001 0.000 2.347 580 V HA 0.512 4.632 4.120 0.000 0.000 0.280 580 V C 0.229 175.899 176.094 -0.707 0.000 1.021 580 V CA -0.392 61.520 62.300 -0.647 0.000 0.847 580 V CB 0.574 32.178 31.823 -0.366 0.000 0.990 580 V HN 0.066 nan 8.190 nan 0.000 0.444 581 F N 3.116 123.048 119.950 -0.029 0.000 2.538 581 F HA 0.523 5.051 4.527 0.001 0.000 0.325 581 F C 0.994 176.791 175.800 -0.006 0.000 1.066 581 F CA -0.940 57.043 58.000 -0.028 0.000 0.946 581 F CB 1.506 40.472 39.000 -0.056 0.000 1.199 581 F HN 0.525 nan 8.300 nan 0.000 0.473 582 N N 1.180 120.002 118.700 0.203 0.000 2.735 582 N HA -0.196 4.545 4.740 0.000 0.000 0.248 582 N C -0.002 175.554 175.510 0.076 0.000 1.083 582 N CA 0.435 53.546 53.050 0.102 0.000 0.703 582 N CB -0.813 37.719 38.487 0.075 0.000 1.005 582 N HN 0.490 nan 8.380 nan 0.000 0.550 583 R N -0.822 119.738 120.500 0.100 0.000 2.590 583 R HA 0.246 4.587 4.340 0.000 0.000 0.410 583 R C 1.557 177.952 176.300 0.158 0.000 1.010 583 R CA -0.378 55.781 56.100 0.098 0.000 1.155 583 R CB -0.190 30.209 30.300 0.164 0.000 1.455 583 R HN 0.237 nan 8.270 nan 0.000 0.567 584 M N 2.062 121.734 119.600 0.120 0.000 2.175 584 M HA 0.072 4.552 4.480 0.000 0.000 0.264 584 M C -1.158 175.197 176.300 0.092 0.000 1.063 584 M CA 1.598 56.967 55.300 0.115 0.000 1.119 584 M CB -0.769 31.882 32.600 0.086 0.000 1.377 584 M HN -0.162 nan 8.290 nan 0.000 0.415 585 P HA -0.097 nan 4.420 nan 0.000 0.218 585 P C 1.515 178.838 177.300 0.039 0.000 1.148 585 P CA 1.566 64.695 63.100 0.048 0.000 0.822 585 P CB -0.323 31.398 31.700 0.035 0.000 0.784 586 I N -0.758 119.820 120.570 0.013 0.000 2.315 586 I HA -0.212 3.958 4.170 0.000 0.000 0.248 586 I C 2.380 178.551 176.117 0.091 0.000 1.117 586 I CA 1.252 62.531 61.300 -0.035 0.000 1.404 586 I CB -0.950 36.896 38.000 -0.258 0.000 1.071 586 I HN -0.096 nan 8.210 nan 0.000 0.419 587 A N 1.195 124.145 122.820 0.218 0.000 1.892 587 A HA -0.228 4.092 4.320 0.000 0.000 0.218 587 A C 2.466 180.135 177.584 0.141 0.000 1.188 587 A CA 1.684 53.875 52.037 0.258 0.000 0.631 587 A CB -0.574 18.545 19.000 0.199 0.000 0.822 587 A HN 0.324 nan 8.150 nan 0.000 0.447 588 R N -0.995 119.557 120.500 0.087 0.000 2.066 588 R HA -0.114 4.226 4.340 0.000 0.000 0.232 588 R C 2.331 178.658 176.300 0.046 0.000 1.131 588 R CA 1.509 57.635 56.100 0.043 0.000 0.955 588 R CB -0.314 29.997 30.300 0.018 0.000 0.851 588 R HN 0.381 nan 8.270 nan 0.000 0.432 589 K N 1.344 121.776 120.400 0.053 0.000 2.015 589 K HA -0.154 4.166 4.320 0.000 0.000 0.216 589 K C 1.897 178.537 176.600 0.067 0.000 1.052 589 K CA 1.641 57.959 56.287 0.051 0.000 0.937 589 K CB -0.590 31.935 32.500 0.040 0.000 0.719 589 K HN 0.077 nan 8.250 nan 0.000 0.446 590 I N 0.217 120.845 120.570 0.097 0.000 2.113 590 I HA -0.337 3.833 4.170 0.000 0.000 0.242 590 I C 2.193 178.381 176.117 0.117 0.000 1.064 590 I CA 1.621 62.999 61.300 0.130 0.000 1.320 590 I CB -0.354 37.757 38.000 0.185 0.000 1.028 590 I HN 0.148 nan 8.210 nan 0.000 0.406 591 I N 0.336 120.966 120.570 0.100 0.000 2.179 591 I HA -0.287 3.883 4.170 0.000 0.000 0.242 591 I C 2.585 178.717 176.117 0.025 0.000 1.088 591 I CA 1.330 62.670 61.300 0.067 0.000 1.357 591 I CB -0.363 37.664 38.000 0.045 0.000 1.051 591 I HN 0.126 nan 8.210 nan 0.000 0.409 592 K N 1.170 121.573 120.400 0.006 0.000 2.057 592 K HA -0.182 4.138 4.320 0.000 0.000 0.207 592 K C 1.607 178.202 176.600 -0.009 0.000 1.049 592 K CA 1.604 57.870 56.287 -0.034 0.000 0.931 592 K CB -0.214 32.258 32.500 -0.045 0.000 0.714 592 K HN 0.280 nan 8.250 nan 0.000 0.440 593 D N -0.852 119.565 120.400 0.027 0.000 2.096 593 D HA -0.075 4.565 4.640 0.000 0.000 0.200 593 D C 0.909 177.224 176.300 0.026 0.000 0.980 593 D CA 2.077 56.097 54.000 0.034 0.000 0.860 593 D CB -0.322 40.509 40.800 0.052 0.000 1.005 593 D HN 0.424 nan 8.370 nan 0.000 0.449 594 G N 1.362 110.189 108.800 0.045 0.000 2.237 594 G HA2 -0.175 3.785 3.960 0.000 0.000 0.153 594 G HA3 -0.175 3.785 3.960 0.000 0.000 0.153 594 G C -0.453 174.451 174.900 0.006 0.000 1.039 594 G CA -0.256 44.866 45.100 0.036 0.000 0.719 594 G HN 0.263 nan 8.290 nan 0.000 0.491 595 E N 0.064 120.251 120.200 -0.021 0.000 2.277 595 E HA 0.384 4.734 4.350 0.000 0.000 0.274 595 E C 0.607 177.049 176.600 -0.263 0.000 1.022 595 E CA -0.532 55.755 56.400 -0.188 0.000 0.853 595 E CB 0.747 30.257 29.700 -0.317 0.000 1.086 595 E HN 0.432 nan 8.360 nan 0.000 0.397 596 Q N 2.101 121.769 119.800 -0.220 0.000 2.938 596 Q HA 0.068 4.408 4.340 0.000 0.000 0.343 596 Q C -0.840 175.092 176.000 -0.114 0.000 1.185 596 Q CA -0.187 55.551 55.803 -0.109 0.000 0.939 596 Q CB -0.607 28.093 28.738 -0.063 0.000 1.480 596 Q HN 0.455 nan 8.270 nan 0.000 0.442 597 H N 1.103 120.135 119.070 -0.063 0.000 3.237 597 H HA -0.109 4.447 4.556 0.000 0.000 0.263 597 H C 0.443 175.729 175.328 -0.070 0.000 0.854 597 H CA 0.541 56.543 56.048 -0.078 0.000 1.416 597 H CB 0.097 29.782 29.762 -0.128 0.000 1.432 597 H HN 0.398 nan 8.280 nan 0.000 0.529 598 E N 1.748 121.965 120.200 0.029 0.000 2.485 598 E HA -0.027 4.323 4.350 0.000 0.000 0.194 598 E C -0.159 176.449 176.600 0.013 0.000 1.098 598 E CA 0.359 56.766 56.400 0.011 0.000 0.878 598 E CB 0.272 29.970 29.700 -0.003 0.000 0.939 598 E HN 0.591 nan 8.360 nan 0.000 0.503 599 D N -0.623 119.791 120.400 0.023 0.000 2.484 599 D HA 0.057 4.697 4.640 0.000 0.000 0.206 599 D C -0.193 176.074 176.300 -0.054 0.000 1.322 599 D CA -0.316 53.680 54.000 -0.007 0.000 0.913 599 D CB 0.598 41.399 40.800 0.002 0.000 1.559 599 D HN -0.097 nan 8.370 nan 0.000 0.565 600 L N 3.070 124.221 121.223 -0.120 0.000 2.558 600 L HA 0.238 4.579 4.340 0.000 0.000 0.225 600 L C 1.533 178.302 176.870 -0.168 0.000 1.128 600 L CA 0.128 54.789 54.840 -0.297 0.000 0.868 600 L CB -0.240 41.537 42.059 -0.469 0.000 1.006 600 L HN 0.398 nan 8.230 nan 0.000 0.454 601 N N 0.017 118.688 118.700 -0.048 0.000 2.069 601 N HA -0.198 4.542 4.740 0.000 0.000 0.191 601 N C 1.708 177.223 175.510 0.009 0.000 1.031 601 N CA 1.181 54.237 53.050 0.010 0.000 0.852 601 N CB 0.047 38.541 38.487 0.012 0.000 1.018 601 N HN 0.211 nan 8.380 nan 0.000 0.423 602 E N 0.513 120.705 120.200 -0.013 0.000 2.070 602 E HA -0.161 4.190 4.350 0.000 0.000 0.197 602 E C 2.157 178.753 176.600 -0.007 0.000 1.004 602 E CA 0.998 57.396 56.400 -0.004 0.000 0.805 602 E CB -0.532 29.171 29.700 0.004 0.000 0.744 602 E HN 0.224 nan 8.360 nan 0.000 0.451 603 V N 1.635 121.511 119.914 -0.062 0.000 2.380 603 V HA -0.277 3.843 4.120 0.000 0.000 0.251 603 V C 2.447 178.691 176.094 0.250 0.000 1.063 603 V CA 1.889 64.172 62.300 -0.028 0.000 1.055 603 V CB -0.935 30.690 31.823 -0.330 0.000 0.657 603 V HN 0.262 nan 8.190 nan 0.000 0.455 604 A N -0.542 122.456 122.820 0.297 0.000 2.014 604 A HA -0.124 4.196 4.320 0.000 0.000 0.218 604 A C 2.206 179.872 177.584 0.138 0.000 1.163 604 A CA 1.112 53.361 52.037 0.352 0.000 0.652 604 A CB -0.377 18.739 19.000 0.194 0.000 0.808 604 A HN 0.514 nan 8.150 nan 0.000 0.449 605 K N -0.546 119.861 120.400 0.011 0.000 2.442 605 K HA -0.083 4.237 4.320 0.000 0.000 0.199 605 K C 0.714 177.262 176.600 -0.087 0.000 1.044 605 K CA 0.599 56.825 56.287 -0.101 0.000 0.941 605 K CB -0.206 32.283 32.500 -0.018 0.000 0.759 605 K HN 0.299 nan 8.250 nan 0.000 0.472 606 L N -0.715 120.453 121.223 -0.090 0.000 2.591 606 L HA 0.057 4.397 4.340 0.000 0.000 0.228 606 L C 0.727 177.312 176.870 -0.476 0.000 1.133 606 L CA 1.192 55.862 54.840 -0.283 0.000 0.880 606 L CB -0.191 41.623 42.059 -0.409 0.000 1.033 606 L HN 0.025 nan 8.230 nan 0.000 0.450 607 F N -1.421 118.474 119.950 -0.090 0.000 2.735 607 F HA 0.311 4.838 4.527 0.000 0.000 0.304 607 F C 0.686 176.411 175.800 -0.125 0.000 1.119 607 F CA -0.854 57.080 58.000 -0.110 0.000 1.280 607 F CB -0.237 38.671 39.000 -0.153 0.000 0.994 607 F HN -0.056 nan 8.300 nan 0.000 0.520 608 N N 2.339 121.041 118.700 0.004 0.000 2.608 608 N HA -0.170 4.571 4.740 0.000 0.000 0.273 608 N C -1.486 173.925 175.510 -0.165 0.000 1.133 608 N CA 0.401 53.467 53.050 0.027 0.000 0.726 608 N CB -0.776 37.798 38.487 0.145 0.000 0.890 608 N HN 0.114 nan 8.380 nan 0.000 0.548 609 I N 1.895 122.106 120.570 -0.597 0.000 2.503 609 I HA 0.274 4.444 4.170 0.000 0.000 0.282 609 I C 0.120 175.858 176.117 -0.632 0.000 1.059 609 I CA -0.285 60.765 61.300 -0.417 0.000 1.081 609 I CB 1.189 39.066 38.000 -0.204 0.000 1.210 609 I HN 0.294 nan 8.210 nan 0.000 0.450 610 H N 0.000 119.082 119.070 0.020 0.000 2.539 610 H HA 0.000 4.556 4.556 0.000 0.000 0.296 610 H CA 0.000 56.062 56.048 0.024 0.000 1.023 610 H CB 0.000 29.774 29.762 0.019 0.000 1.292 610 H HN 0.000 nan 8.280 nan 0.000 0.496