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 3ba0_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDDHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYGDP KENQRLPNPD NSEPALcDPN LSFDAVTTVG NKIFFFKDRF DATA SEQUENCE FWLKVSERPK TSVNLISSLW PTLPSGIEAA YEIEARNQVF LFKDDKYWLI DATA SEQUENCE SNLRPEPNYP KSIHSFGFPN FVKKIDAAVF NPRFYRTYFF VDNQYWRYDE DATA SEQUENCE RRQMMDPGYP KLITKNFQGI GPKIDAVFYS KNKYYYFFQG SNQFEYDFLL DATA SEQUENCE QRITKTLKSN SWFGc 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 106 G C 0.000 174.847 174.900 -0.088 0.000 0.946 106 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 107 P HA 0.778 nan 4.420 nan 0.000 0.328 107 P C -0.560 176.648 177.300 -0.154 0.000 1.305 107 P CA -0.076 62.945 63.100 -0.130 0.000 0.745 107 P CB 0.995 32.608 31.700 -0.145 0.000 1.462 108 V N -5.902 113.907 119.914 -0.174 0.000 3.226 108 V HA 0.529 4.655 4.120 0.009 0.000 0.304 108 V C -1.674 174.371 176.094 -0.081 0.000 1.336 108 V CA -1.323 60.890 62.300 -0.146 0.000 1.066 108 V CB 1.402 33.051 31.823 -0.290 0.000 1.087 108 V HN 0.538 nan 8.190 nan 0.000 0.451 109 W N 1.417 122.816 121.300 0.164 0.000 2.287 109 W HA 0.676 5.342 4.660 0.009 0.000 0.313 109 W C 1.126 177.729 176.519 0.140 0.000 1.267 109 W CA -0.149 57.301 57.345 0.174 0.000 1.201 109 W CB 1.115 30.705 29.460 0.216 0.000 1.196 109 W HN 0.802 nan 8.180 nan 0.000 0.536 110 R N 3.041 123.730 120.500 0.316 0.000 4.048 110 R HA 0.284 4.630 4.340 0.009 0.000 0.290 110 R C -0.856 175.540 176.300 0.160 0.000 1.519 110 R CA -0.478 55.723 56.100 0.167 0.000 1.446 110 R CB -0.272 30.070 30.300 0.069 0.000 1.455 110 R HN 0.449 nan 8.270 nan 0.000 0.706 111 K N -0.927 119.600 120.400 0.212 0.000 2.569 111 K HA 0.179 4.504 4.320 0.009 0.000 0.259 111 K C -0.663 176.039 176.600 0.170 0.000 0.932 111 K CA -0.964 55.406 56.287 0.139 0.000 0.833 111 K CB 0.801 33.376 32.500 0.125 0.000 1.340 111 K HN 0.049 nan 8.250 nan 0.000 0.429 112 H N 1.269 120.293 119.070 -0.077 0.000 2.274 112 H HA -0.080 4.481 4.556 0.009 0.000 0.296 112 H C -0.175 175.043 175.328 -0.183 0.000 1.061 112 H CA 1.399 57.345 56.048 -0.169 0.000 1.226 112 H CB 0.055 29.647 29.762 -0.282 0.000 1.370 112 H HN 0.474 nan 8.280 nan 0.000 0.507 113 Y N 0.487 120.753 120.300 -0.057 0.000 2.335 113 Y HA 0.199 4.754 4.550 0.009 0.000 0.331 113 Y C 0.296 176.095 175.900 -0.168 0.000 1.094 113 Y CA -0.733 57.275 58.100 -0.152 0.000 1.253 113 Y CB 0.949 39.342 38.460 -0.111 0.000 1.203 113 Y HN 0.192 nan 8.280 nan 0.000 0.508 114 I N 2.657 123.183 120.570 -0.073 0.000 2.730 114 I HA 0.327 4.502 4.170 0.009 0.000 0.298 114 I C -0.487 175.557 176.117 -0.123 0.000 1.089 114 I CA -0.598 60.572 61.300 -0.216 0.000 1.041 114 I CB 2.496 40.284 38.000 -0.355 0.000 1.235 114 I HN 0.620 nan 8.210 nan 0.000 0.423 115 T N 5.311 119.772 114.554 -0.154 0.000 2.918 115 T HA 0.697 5.052 4.350 0.009 0.000 0.286 115 T C -0.792 173.873 174.700 -0.058 0.000 1.026 115 T CA -0.556 61.479 62.100 -0.108 0.000 1.031 115 T CB 1.776 70.582 68.868 -0.105 0.000 1.046 115 T HN 0.470 nan 8.240 nan 0.000 0.479 116 Y N -0.826 119.366 120.300 -0.181 0.000 2.553 116 Y HA 0.804 5.360 4.550 0.009 0.000 0.347 116 Y C -0.744 175.154 175.900 -0.002 0.000 1.019 116 Y CA -1.503 56.541 58.100 -0.092 0.000 1.032 116 Y CB 1.842 40.224 38.460 -0.130 0.000 1.284 116 Y HN 0.716 nan 8.280 nan 0.000 0.466 117 R N 3.569 124.119 120.500 0.082 0.000 2.502 117 R HA 0.523 4.869 4.340 0.009 0.000 0.300 117 R C -1.934 174.432 176.300 0.109 0.000 0.984 117 R CA -0.808 55.299 56.100 0.012 0.000 0.882 117 R CB 1.415 31.718 30.300 0.005 0.000 1.180 117 R HN 0.981 nan 8.270 nan 0.000 0.444 118 I N 4.693 125.312 120.570 0.082 0.000 2.347 118 I HA 0.010 4.185 4.170 0.009 0.000 0.294 118 I C 1.124 177.187 176.117 -0.091 0.000 1.090 118 I CA -0.064 61.228 61.300 -0.014 0.000 1.314 118 I CB 0.925 38.845 38.000 -0.132 0.000 1.423 118 I HN 0.649 nan 8.210 nan 0.000 0.503 119 N N 4.685 123.353 118.700 -0.052 0.000 2.171 119 N HA -0.078 4.668 4.740 0.009 0.000 0.184 119 N C 0.030 175.537 175.510 -0.006 0.000 1.021 119 N CA 0.942 53.988 53.050 -0.007 0.000 0.854 119 N CB 0.205 38.700 38.487 0.012 0.000 0.994 119 N HN 0.750 nan 8.380 nan 0.000 0.426 120 N N -1.984 116.686 118.700 -0.051 0.000 2.927 120 N HA 0.047 4.792 4.740 0.009 0.000 0.248 120 N C -1.836 173.615 175.510 -0.099 0.000 1.443 120 N CA -0.505 52.557 53.050 0.019 0.000 0.870 120 N CB 0.714 39.258 38.487 0.093 0.000 1.444 120 N HN -0.123 nan 8.380 nan 0.000 0.519 121 Y N -0.008 120.302 120.300 0.016 0.000 2.352 121 Y HA 0.330 4.885 4.550 0.009 0.000 0.339 121 Y C 1.117 176.827 175.900 -0.315 0.000 0.992 121 Y CA -0.562 57.434 58.100 -0.172 0.000 1.100 121 Y CB 1.862 40.249 38.460 -0.122 0.000 1.192 121 Y HN 0.593 nan 8.280 nan 0.000 0.458 122 T N 3.445 117.605 114.554 -0.655 0.000 2.930 122 T HA 0.151 4.507 4.350 0.009 0.000 0.306 122 T C -2.069 172.535 174.700 -0.159 0.000 1.045 122 T CA -1.369 60.440 62.100 -0.485 0.000 1.134 122 T CB 0.702 69.106 68.868 -0.774 0.000 0.961 122 T HN 0.438 nan 8.240 nan 0.000 0.545 123 P HA 0.250 nan 4.420 nan 0.000 0.256 123 P C 0.333 177.671 177.300 0.064 0.000 1.384 123 P CA -0.103 63.007 63.100 0.016 0.000 0.879 123 P CB 0.194 31.922 31.700 0.046 0.000 1.403 124 D N -0.620 119.823 120.400 0.071 0.000 2.348 124 D HA -0.004 4.641 4.640 0.009 0.000 0.216 124 D C 1.154 177.420 176.300 -0.056 0.000 0.970 124 D CA 0.400 54.451 54.000 0.086 0.000 0.889 124 D CB -0.259 40.568 40.800 0.046 0.000 0.912 124 D HN 0.140 nan 8.370 nan 0.000 0.524 125 M N -0.437 119.125 119.600 -0.064 0.000 7.319 125 M HA -0.376 4.110 4.480 0.009 0.000 0.205 125 M C -0.341 175.914 176.300 -0.075 0.000 0.480 125 M CA 1.108 56.366 55.300 -0.070 0.000 1.311 125 M CB -0.446 32.126 32.600 -0.047 0.000 0.421 125 M HN 0.046 nan 8.290 nan 0.000 0.203 126 N N -0.262 118.396 118.700 -0.070 0.000 2.593 126 N HA -0.085 4.661 4.740 0.009 0.000 0.269 126 N C 0.145 175.603 175.510 -0.086 0.000 1.356 126 N CA 0.627 53.633 53.050 -0.073 0.000 0.884 126 N CB -0.027 38.425 38.487 -0.059 0.000 0.913 126 N HN 0.510 nan 8.380 nan 0.000 0.497 127 R N 2.234 122.640 120.500 -0.157 0.000 2.171 127 R HA -0.259 4.087 4.340 0.009 0.000 0.226 127 R C 1.861 178.118 176.300 -0.072 0.000 1.113 127 R CA 2.522 58.457 56.100 -0.274 0.000 0.887 127 R CB -0.558 29.466 30.300 -0.460 0.000 0.830 127 R HN 0.857 nan 8.270 nan 0.000 0.432 128 E N 1.066 121.221 120.200 -0.075 0.000 2.236 128 E HA -0.240 4.115 4.350 0.009 0.000 0.205 128 E C 1.185 177.812 176.600 0.045 0.000 1.028 128 E CA 2.181 58.582 56.400 0.002 0.000 0.827 128 E CB -0.395 29.287 29.700 -0.030 0.000 0.735 128 E HN 0.318 nan 8.360 nan 0.000 0.470 129 D N -0.205 120.203 120.400 0.013 0.000 2.348 129 D HA -0.045 4.600 4.640 0.009 0.000 0.216 129 D C 1.671 178.025 176.300 0.090 0.000 0.970 129 D CA 0.670 54.692 54.000 0.036 0.000 0.889 129 D CB 0.355 41.143 40.800 -0.020 0.000 0.912 129 D HN 0.212 nan 8.370 nan 0.000 0.524 130 V N 0.531 120.504 119.914 0.099 0.000 3.125 130 V HA -0.091 4.034 4.120 0.009 0.000 0.249 130 V C 1.348 177.512 176.094 0.117 0.000 1.113 130 V CA 0.883 63.231 62.300 0.079 0.000 1.106 130 V CB 0.275 32.171 31.823 0.121 0.000 0.768 130 V HN -0.098 nan 8.190 nan 0.000 0.468 131 D N -0.776 119.749 120.400 0.207 0.000 2.144 131 D HA -0.190 4.455 4.640 0.009 0.000 0.199 131 D C 1.709 178.120 176.300 0.186 0.000 0.984 131 D CA 1.691 55.828 54.000 0.228 0.000 0.834 131 D CB -0.098 40.842 40.800 0.233 0.000 0.955 131 D HN 0.611 nan 8.370 nan 0.000 0.465 132 Y N 1.140 121.469 120.300 0.047 0.000 2.134 132 Y HA -0.069 4.486 4.550 0.009 0.000 0.283 132 Y C 2.408 178.307 175.900 -0.001 0.000 1.108 132 Y CA 1.618 59.730 58.100 0.021 0.000 1.096 132 Y CB -0.359 38.095 38.460 -0.009 0.000 1.005 132 Y HN -0.055 nan 8.280 nan 0.000 0.487 133 A N 0.448 123.287 122.820 0.030 0.000 1.971 133 A HA -0.277 4.048 4.320 0.009 0.000 0.222 133 A C 2.150 179.668 177.584 -0.110 0.000 1.182 133 A CA 2.400 54.422 52.037 -0.024 0.000 0.649 133 A CB -1.222 17.787 19.000 0.016 0.000 0.818 133 A HN 0.642 nan 8.150 nan 0.000 0.458 134 I N -1.878 118.586 120.570 -0.176 0.000 2.272 134 I HA -0.143 4.033 4.170 0.009 0.000 0.235 134 I C 2.527 178.407 176.117 -0.395 0.000 1.071 134 I CA 1.317 62.397 61.300 -0.368 0.000 1.374 134 I CB -0.288 37.512 38.000 -0.333 0.000 1.121 134 I HN 0.373 nan 8.210 nan 0.000 0.420 135 R N 1.375 121.795 120.500 -0.134 0.000 2.178 135 R HA -0.255 4.090 4.340 0.009 0.000 0.257 135 R C 2.065 178.338 176.300 -0.044 0.000 1.163 135 R CA 1.867 57.996 56.100 0.047 0.000 0.981 135 R CB -0.167 30.207 30.300 0.124 0.000 0.878 135 R HN 0.258 nan 8.270 nan 0.000 0.454 136 K N -0.769 119.517 120.400 -0.190 0.000 2.098 136 K HA 0.071 4.396 4.320 0.009 0.000 0.203 136 K C 2.152 178.745 176.600 -0.011 0.000 1.051 136 K CA 0.795 56.983 56.287 -0.166 0.000 0.957 136 K CB -0.088 32.140 32.500 -0.453 0.000 0.738 136 K HN 0.273 nan 8.250 nan 0.000 0.447 137 A N 1.486 124.256 122.820 -0.083 0.000 1.884 137 A HA -0.216 4.109 4.320 0.009 0.000 0.219 137 A C 2.026 179.501 177.584 -0.181 0.000 1.197 137 A CA 1.605 53.505 52.037 -0.227 0.000 0.637 137 A CB -1.073 17.670 19.000 -0.428 0.000 0.827 137 A HN 0.249 nan 8.150 nan 0.000 0.450 138 F N -0.534 119.257 119.950 -0.264 0.000 2.095 138 F HA -0.274 4.259 4.527 0.009 0.000 0.298 138 F C 2.875 178.714 175.800 0.066 0.000 1.104 138 F CA 1.686 59.407 58.000 -0.465 0.000 1.232 138 F CB -0.328 37.997 39.000 -1.125 0.000 0.987 138 F HN 0.306 nan 8.300 nan 0.000 0.475 139 Q N 0.266 120.232 119.800 0.277 0.000 2.077 139 Q HA -0.230 4.115 4.340 0.009 0.000 0.206 139 Q C 2.335 178.428 176.000 0.155 0.000 0.989 139 Q CA 2.221 58.180 55.803 0.260 0.000 0.853 139 Q CB -0.460 28.357 28.738 0.132 0.000 0.907 139 Q HN 0.268 nan 8.270 nan 0.000 0.418 140 V N -0.226 119.709 119.914 0.035 0.000 2.280 140 V HA -0.320 3.806 4.120 0.009 0.000 0.258 140 V C 1.687 177.601 176.094 -0.299 0.000 1.081 140 V CA 2.501 64.689 62.300 -0.185 0.000 1.070 140 V CB -0.899 30.771 31.823 -0.255 0.000 0.666 140 V HN 0.530 nan 8.190 nan 0.000 0.450 141 W N 0.306 121.756 121.300 0.251 0.000 2.584 141 W HA 0.027 4.692 4.660 0.009 0.000 0.264 141 W C 2.519 179.144 176.519 0.177 0.000 1.264 141 W CA 0.957 58.446 57.345 0.240 0.000 1.306 141 W CB -0.642 28.987 29.460 0.282 0.000 1.110 141 W HN 0.381 nan 8.180 nan 0.000 0.606 142 S N -0.991 114.879 115.700 0.282 0.000 2.540 142 S HA 0.091 4.566 4.470 0.009 0.000 0.218 142 S C 0.806 175.408 174.600 0.003 0.000 0.977 142 S CA -0.163 58.063 58.200 0.044 0.000 0.918 142 S CB -0.369 62.719 63.200 -0.187 0.000 0.806 142 S HN 0.028 nan 8.310 nan 0.000 0.496 143 N N 1.840 120.570 118.700 0.051 0.000 2.451 143 N HA 0.284 5.029 4.740 0.009 0.000 0.264 143 N C 0.452 175.961 175.510 -0.000 0.000 1.167 143 N CA 0.389 53.447 53.050 0.013 0.000 0.898 143 N CB 1.164 39.655 38.487 0.007 0.000 1.176 143 N HN 0.541 nan 8.380 nan 0.000 0.507 144 V N -5.605 114.319 119.914 0.017 0.000 5.453 144 V HA 0.248 4.374 4.120 0.009 0.000 0.762 144 V C -0.179 175.951 176.094 0.061 0.000 2.341 144 V CA -0.184 62.135 62.300 0.032 0.000 3.528 144 V CB 0.065 31.909 31.823 0.034 0.000 0.928 144 V HN -0.005 nan 8.190 nan 0.000 0.519 145 T N 2.469 117.043 114.554 0.033 0.000 3.159 145 T HA 0.562 4.918 4.350 0.009 0.000 0.343 145 T C -2.912 171.737 174.700 -0.085 0.000 1.364 145 T CA 0.052 62.156 62.100 0.007 0.000 1.102 145 T CB 2.666 71.567 68.868 0.055 0.000 1.263 145 T HN 0.140 nan 8.240 nan 0.000 0.477 146 P HA 0.199 nan 4.420 nan 0.000 0.253 146 P C -0.201 176.901 177.300 -0.330 0.000 1.281 146 P CA 0.016 63.016 63.100 -0.167 0.000 0.792 146 P CB -0.137 31.530 31.700 -0.055 0.000 1.193 147 L N -0.465 120.532 121.223 -0.376 0.000 2.358 147 L HA 0.473 4.819 4.340 0.009 0.000 0.268 147 L C 0.889 177.404 176.870 -0.592 0.000 1.032 147 L CA -0.555 53.971 54.840 -0.523 0.000 0.805 147 L CB 0.554 42.204 42.059 -0.681 0.000 1.253 147 L HN -0.318 nan 8.230 nan 0.000 0.452 148 K N 0.425 120.474 120.400 -0.584 0.000 2.295 148 K HA 0.703 5.028 4.320 0.009 0.000 0.239 148 K C -1.443 174.767 176.600 -0.650 0.000 0.991 148 K CA -0.527 55.507 56.287 -0.421 0.000 0.845 148 K CB 2.056 34.512 32.500 -0.073 0.000 1.197 148 K HN 0.210 nan 8.250 nan 0.000 0.441 149 F N -0.415 119.486 119.950 -0.081 0.000 2.581 149 F HA 0.333 4.865 4.527 0.009 0.000 0.311 149 F C -0.193 175.594 175.800 -0.022 0.000 1.113 149 F CA -0.681 57.242 58.000 -0.128 0.000 0.935 149 F CB 2.447 41.331 39.000 -0.195 0.000 1.232 149 F HN 0.229 nan 8.300 nan 0.000 0.445 150 S N 1.848 117.618 115.700 0.117 0.000 2.672 150 S HA 0.341 4.816 4.470 0.009 0.000 0.291 150 S C -0.766 173.509 174.600 -0.542 0.000 1.145 150 S CA -0.846 57.281 58.200 -0.123 0.000 1.013 150 S CB 1.393 64.499 63.200 -0.156 0.000 1.017 150 S HN 0.568 nan 8.310 nan 0.000 0.487 151 K N 4.538 124.483 120.400 -0.758 0.000 2.184 151 K HA 0.325 4.650 4.320 0.009 0.000 0.259 151 K C -0.066 176.290 176.600 -0.405 0.000 1.119 151 K CA -0.539 55.158 56.287 -0.983 0.000 0.991 151 K CB -0.594 31.524 32.500 -0.636 0.000 1.522 151 K HN 0.536 nan 8.250 nan 0.000 0.405 152 I N -0.102 120.274 120.570 -0.322 0.000 2.713 152 I HA 0.257 4.432 4.170 0.009 0.000 0.300 152 I C 0.057 176.109 176.117 -0.110 0.000 1.009 152 I CA -0.080 61.121 61.300 -0.165 0.000 1.305 152 I CB 1.285 39.211 38.000 -0.123 0.000 1.430 152 I HN 0.524 nan 8.210 nan 0.000 0.546 153 N N 0.699 119.364 118.700 -0.058 0.000 2.204 153 N HA 0.165 4.910 4.740 0.009 0.000 0.219 153 N C -0.623 174.884 175.510 -0.006 0.000 1.151 153 N CA 0.083 53.122 53.050 -0.019 0.000 0.867 153 N CB 0.484 38.968 38.487 -0.005 0.000 1.043 153 N HN 0.794 nan 8.380 nan 0.000 0.516 154 T N -0.245 114.299 114.554 -0.016 0.000 3.933 154 T HA 0.483 4.838 4.350 0.009 0.000 0.379 154 T C -0.576 174.120 174.700 -0.007 0.000 1.232 154 T CA 0.227 62.325 62.100 -0.005 0.000 1.122 154 T CB 0.662 69.528 68.868 -0.004 0.000 1.239 154 T HN 0.398 nan 8.240 nan 0.000 0.475 155 G N 3.594 112.395 108.800 0.002 0.000 2.466 155 G HA2 0.131 4.096 3.960 0.009 0.000 0.316 155 G HA3 0.131 4.096 3.960 0.009 0.000 0.316 155 G C -0.442 174.463 174.900 0.009 0.000 1.270 155 G CA -0.238 44.865 45.100 0.005 0.000 0.982 155 G HN 1.430 nan 8.290 nan 0.000 0.506 156 M N 0.038 119.646 119.600 0.014 0.000 2.055 156 M HA 0.822 5.307 4.480 0.009 0.000 0.346 156 M C 0.455 176.769 176.300 0.022 0.000 1.074 156 M CA 0.085 55.400 55.300 0.025 0.000 1.009 156 M CB 1.196 33.817 32.600 0.036 0.000 1.423 156 M HN 2.047 nan 8.290 nan 0.000 0.410 157 A N 2.892 125.722 122.820 0.016 0.000 2.409 157 A HA 0.191 4.516 4.320 0.009 0.000 0.246 157 A C 0.817 178.419 177.584 0.030 0.000 1.099 157 A CA 0.224 52.262 52.037 0.001 0.000 0.789 157 A CB 0.131 19.126 19.000 -0.008 0.000 1.053 157 A HN 0.937 nan 8.150 nan 0.000 0.503 158 D N -0.838 119.558 120.400 -0.008 0.000 2.301 158 D HA 0.036 4.682 4.640 0.009 0.000 0.206 158 D C 0.393 176.725 176.300 0.054 0.000 0.979 158 D CA 0.513 54.516 54.000 0.005 0.000 0.874 158 D CB -0.103 40.683 40.800 -0.023 0.000 0.968 158 D HN 0.425 nan 8.370 nan 0.000 0.510 159 I N 1.238 121.830 120.570 0.036 0.000 2.359 159 I HA 0.320 4.495 4.170 0.009 0.000 0.294 159 I C -0.376 175.871 176.117 0.216 0.000 0.987 159 I CA -0.766 60.631 61.300 0.161 0.000 1.225 159 I CB 2.012 40.102 38.000 0.150 0.000 1.366 159 I HN -0.168 nan 8.210 nan 0.000 0.466 160 L N 6.643 128.004 121.223 0.231 0.000 2.349 160 L HA 0.489 4.834 4.340 0.009 0.000 0.278 160 L C -0.471 176.529 176.870 0.216 0.000 0.996 160 L CA -0.808 54.160 54.840 0.214 0.000 0.825 160 L CB 2.228 44.401 42.059 0.190 0.000 1.243 160 L HN 0.284 nan 8.230 nan 0.000 0.412 161 V N 4.363 124.381 119.914 0.173 0.000 2.509 161 V HA 0.561 4.687 4.120 0.009 0.000 0.284 161 V C 0.041 176.134 176.094 -0.001 0.000 1.047 161 V CA -0.415 61.945 62.300 0.099 0.000 0.952 161 V CB 1.896 33.731 31.823 0.019 0.000 0.988 161 V HN 0.471 nan 8.190 nan 0.000 0.469 162 V N 4.205 124.063 119.914 -0.093 0.000 3.087 162 V HA 0.536 4.661 4.120 0.009 0.000 0.306 162 V C -1.458 174.446 176.094 -0.317 0.000 1.187 162 V CA -0.612 61.571 62.300 -0.194 0.000 0.999 162 V CB 2.509 34.103 31.823 -0.381 0.000 1.049 162 V HN 0.695 nan 8.190 nan 0.000 0.431 163 F N 2.501 122.401 119.950 -0.083 0.000 2.646 163 F HA 0.819 5.351 4.527 0.009 0.000 0.364 163 F C 0.363 176.165 175.800 0.003 0.000 1.137 163 F CA -0.120 57.876 58.000 -0.008 0.000 1.085 163 F CB 1.691 40.670 39.000 -0.034 0.000 1.331 163 F HN 0.657 nan 8.300 nan 0.000 0.472 164 A N 3.684 126.578 122.820 0.124 0.000 2.475 164 A HA 1.038 5.364 4.320 0.009 0.000 0.281 164 A C -0.897 176.826 177.584 0.231 0.000 1.263 164 A CA -0.972 51.121 52.037 0.094 0.000 0.776 164 A CB 2.069 21.024 19.000 -0.076 0.000 1.347 164 A HN 0.740 nan 8.150 nan 0.000 0.443 165 R N -2.038 118.621 120.500 0.265 0.000 2.734 165 R HA 0.669 5.014 4.340 0.009 0.000 0.271 165 R C 0.736 177.249 176.300 0.354 0.000 1.021 165 R CA -0.130 56.192 56.100 0.370 0.000 0.893 165 R CB 0.424 30.882 30.300 0.263 0.000 1.244 165 R HN 2.147 nan 8.270 nan 0.000 0.464 166 G N 1.272 110.286 108.800 0.358 0.000 2.669 166 G HA2 -0.395 3.571 3.960 0.009 0.000 0.365 166 G HA3 -0.395 3.571 3.960 0.009 0.000 0.365 166 G C 0.293 175.350 174.900 0.260 0.000 1.119 166 G CA 1.021 46.295 45.100 0.290 0.000 0.908 166 G HN 1.216 nan 8.290 nan 0.000 0.615 167 A N 1.285 124.198 122.820 0.155 0.000 2.391 167 A HA 0.608 4.933 4.320 0.009 0.000 0.316 167 A C 0.962 178.603 177.584 0.095 0.000 1.381 167 A CA 0.795 52.869 52.037 0.061 0.000 0.998 167 A CB -0.148 18.866 19.000 0.023 0.000 1.147 167 A HN 0.993 nan 8.150 nan 0.000 0.545 168 H N 1.399 120.482 119.070 0.023 0.000 2.654 168 H HA 0.336 4.898 4.556 0.009 0.000 0.264 168 H C 0.966 176.313 175.328 0.031 0.000 0.954 168 H CA 0.971 57.039 56.048 0.034 0.000 1.199 168 H CB 0.722 30.504 29.762 0.033 0.000 1.446 168 H HN 0.787 nan 8.280 nan 0.000 0.516 169 G N 0.605 109.365 108.800 -0.067 0.000 3.685 169 G HA2 -0.182 3.783 3.960 0.009 0.000 0.215 169 G HA3 -0.182 3.783 3.960 0.009 0.000 0.215 169 G C 0.290 175.125 174.900 -0.108 0.000 0.987 169 G CA 0.300 45.378 45.100 -0.036 0.000 0.884 169 G HN 0.321 nan 8.290 nan 0.000 0.406 170 D N 0.161 120.439 120.400 -0.204 0.000 2.278 170 D HA 0.350 4.995 4.640 0.009 0.000 0.228 170 D C 1.501 177.582 176.300 -0.364 0.000 1.020 170 D CA 1.914 55.792 54.000 -0.203 0.000 0.922 170 D CB 0.190 40.980 40.800 -0.016 0.000 1.051 170 D HN 0.395 nan 8.370 nan 0.000 0.452 171 D N -2.237 117.891 120.400 -0.452 0.000 3.559 171 D HA -0.153 4.492 4.640 0.009 0.000 0.134 171 D C -1.029 174.933 176.300 -0.563 0.000 0.596 171 D CA 0.229 53.927 54.000 -0.504 0.000 0.766 171 D CB -1.424 39.106 40.800 -0.451 0.000 1.384 171 D HN 0.383 nan 8.370 nan 0.000 0.358 172 H N 0.953 119.921 119.070 -0.171 0.000 2.697 172 H HA 0.791 5.353 4.556 0.009 0.000 0.270 172 H C 0.691 175.796 175.328 -0.371 0.000 1.188 172 H CA -0.106 55.799 56.048 -0.237 0.000 1.322 172 H CB 0.539 30.151 29.762 -0.249 0.000 1.405 172 H HN 0.365 nan 8.280 nan 0.000 0.502 173 A N 3.200 125.899 122.820 -0.202 0.000 2.366 173 A HA 0.372 4.698 4.320 0.009 0.000 0.250 173 A C 0.065 177.639 177.584 -0.017 0.000 1.099 173 A CA -0.107 51.843 52.037 -0.145 0.000 0.794 173 A CB 0.429 19.392 19.000 -0.061 0.000 1.056 173 A HN 0.578 nan 8.150 nan 0.000 0.499 174 F N -1.236 118.818 119.950 0.173 0.000 2.266 174 F HA 0.395 4.927 4.527 0.009 0.000 0.306 174 F C 1.019 176.873 175.800 0.090 0.000 1.016 174 F CA 0.335 58.435 58.000 0.167 0.000 1.127 174 F CB 1.021 40.163 39.000 0.235 0.000 1.735 174 F HN 0.715 nan 8.300 nan 0.000 0.540 175 D N -2.078 118.501 120.400 0.298 0.000 2.557 175 D HA 0.276 4.921 4.640 0.009 0.000 0.317 175 D C 0.418 176.762 176.300 0.074 0.000 1.403 175 D CA 0.578 54.663 54.000 0.141 0.000 0.886 175 D CB 0.457 41.318 40.800 0.101 0.000 1.363 175 D HN 0.705 nan 8.370 nan 0.000 0.458 176 G N 1.016 109.851 108.800 0.057 0.000 3.102 176 G HA2 -0.195 3.770 3.960 0.009 0.000 0.200 176 G HA3 -0.195 3.770 3.960 0.009 0.000 0.200 176 G C -0.194 174.691 174.900 -0.024 0.000 1.685 176 G CA -0.091 45.024 45.100 0.026 0.000 1.299 176 G HN 0.572 nan 8.290 nan 0.000 0.576 177 K N 0.128 120.501 120.400 -0.045 0.000 2.707 177 K HA 0.566 4.892 4.320 0.009 0.000 0.283 177 K C 0.214 176.765 176.600 -0.080 0.000 1.105 177 K CA 0.737 56.978 56.287 -0.078 0.000 1.018 177 K CB 0.672 33.134 32.500 -0.063 0.000 1.315 177 K HN 2.260 nan 8.250 nan 0.000 0.495 178 G N 2.217 110.945 108.800 -0.120 0.000 2.416 178 G HA2 0.185 4.151 3.960 0.009 0.000 0.203 178 G HA3 0.185 4.151 3.960 0.009 0.000 0.203 178 G C 0.630 175.467 174.900 -0.105 0.000 1.227 178 G CA -0.154 44.879 45.100 -0.113 0.000 1.041 178 G HN 1.443 nan 8.290 nan 0.000 0.546 179 G N 0.061 108.814 108.800 -0.077 0.000 2.686 179 G HA2 -0.222 3.744 3.960 0.009 0.000 0.359 179 G HA3 -0.222 3.744 3.960 0.009 0.000 0.359 179 G C 0.904 175.760 174.900 -0.074 0.000 1.222 179 G CA 1.514 46.578 45.100 -0.059 0.000 0.956 179 G HN 1.684 nan 8.290 nan 0.000 0.565 180 I N 1.741 122.289 120.570 -0.037 0.000 2.529 180 I HA 0.281 4.457 4.170 0.009 0.000 0.284 180 I C 1.226 177.239 176.117 -0.172 0.000 1.082 180 I CA -0.012 61.270 61.300 -0.031 0.000 1.406 180 I CB 1.050 39.128 38.000 0.130 0.000 1.405 180 I HN 0.360 nan 8.210 nan 0.000 0.548 181 L N 5.815 126.927 121.223 -0.184 0.000 2.817 181 L HA 0.617 4.963 4.340 0.009 0.000 0.248 181 L C 0.409 177.198 176.870 -0.134 0.000 1.133 181 L CA -0.074 54.642 54.840 -0.207 0.000 0.935 181 L CB 0.121 42.106 42.059 -0.124 0.000 1.266 181 L HN 0.754 nan 8.230 nan 0.000 0.535 182 A N 0.270 123.027 122.820 -0.106 0.000 2.592 182 A HA 0.531 4.856 4.320 0.009 0.000 0.300 182 A C -1.588 176.000 177.584 0.007 0.000 0.994 182 A CA -0.651 51.311 52.037 -0.125 0.000 0.707 182 A CB 0.537 19.281 19.000 -0.426 0.000 1.273 182 A HN 0.273 nan 8.150 nan 0.000 0.413 183 H N 0.190 119.175 119.070 -0.142 0.000 2.974 183 H HA 0.893 5.454 4.556 0.009 0.000 0.366 183 H C -0.710 174.303 175.328 -0.524 0.000 1.155 183 H CA -0.322 55.525 56.048 -0.336 0.000 1.186 183 H CB 1.570 31.170 29.762 -0.269 0.000 1.799 183 H HN 1.677 nan 8.280 nan 0.000 0.541 184 A N 2.301 124.777 122.820 -0.574 0.000 2.485 184 A HA 0.686 5.011 4.320 0.009 0.000 0.292 184 A C -1.875 175.324 177.584 -0.641 0.000 1.147 184 A CA -0.808 50.880 52.037 -0.583 0.000 0.750 184 A CB 1.623 20.445 19.000 -0.297 0.000 1.331 184 A HN 0.412 nan 8.150 nan 0.000 0.419 185 F N 0.925 120.795 119.950 -0.133 0.000 2.426 185 F HA 0.529 5.061 4.527 0.009 0.000 0.348 185 F C 1.266 177.038 175.800 -0.047 0.000 1.124 185 F CA -0.260 57.683 58.000 -0.095 0.000 1.008 185 F CB 1.600 40.549 39.000 -0.086 0.000 1.139 185 F HN 0.823 nan 8.300 nan 0.000 0.452 186 G N 3.720 112.563 108.800 0.072 0.000 2.818 186 G HA2 0.167 4.133 3.960 0.009 0.000 0.235 186 G HA3 0.167 4.133 3.960 0.009 0.000 0.235 186 G C -2.637 172.232 174.900 -0.052 0.000 1.244 186 G CA -0.792 44.317 45.100 0.015 0.000 0.853 186 G HN 0.332 nan 8.290 nan 0.000 0.596 187 P HA 0.427 nan 4.420 nan 0.000 0.269 187 P C 0.297 177.238 177.300 -0.598 0.000 1.215 187 P CA 0.712 63.324 63.100 -0.814 0.000 0.780 187 P CB 1.165 31.949 31.700 -1.526 0.000 0.898 188 G N -0.074 108.321 108.800 -0.675 0.000 2.226 188 G HA2 0.306 4.272 3.960 0.009 0.000 0.257 188 G HA3 0.306 4.272 3.960 0.009 0.000 0.257 188 G C -0.289 174.504 174.900 -0.178 0.000 1.732 188 G CA -0.238 44.678 45.100 -0.307 0.000 0.914 188 G HN 0.601 nan 8.290 nan 0.000 0.742 189 S N 0.757 116.407 115.700 -0.084 0.000 2.614 189 S HA 0.512 4.988 4.470 0.009 0.000 0.251 189 S C 1.968 176.578 174.600 0.017 0.000 1.388 189 S CA 1.922 60.138 58.200 0.026 0.000 0.973 189 S CB 0.917 64.128 63.200 0.018 0.000 0.926 189 S HN 2.872 nan 8.310 nan 0.000 0.580 190 G N 0.588 109.418 108.800 0.050 0.000 2.609 190 G HA2 -0.249 3.717 3.960 0.009 0.000 0.235 190 G HA3 -0.249 3.717 3.960 0.009 0.000 0.235 190 G C 0.369 175.277 174.900 0.013 0.000 1.177 190 G CA 0.449 45.560 45.100 0.019 0.000 0.707 190 G HN 1.965 nan 8.290 nan 0.000 0.513 191 I N -0.612 119.953 120.570 -0.008 0.000 2.552 191 I HA 0.517 4.692 4.170 0.009 0.000 0.247 191 I C -0.672 175.410 176.117 -0.059 0.000 1.430 191 I CA 0.713 61.980 61.300 -0.055 0.000 1.353 191 I CB 0.545 38.410 38.000 -0.226 0.000 1.733 191 I HN 1.594 nan 8.210 nan 0.000 0.402 192 G N 3.889 112.753 108.800 0.108 0.000 1.985 192 G HA2 0.586 4.552 3.960 0.009 0.000 0.303 192 G HA3 0.586 4.552 3.960 0.009 0.000 0.303 192 G C 0.393 175.484 174.900 0.317 0.000 1.730 192 G CA 0.077 45.234 45.100 0.094 0.000 1.057 192 G HN 1.660 nan 8.290 nan 0.000 0.515 193 G N 1.661 110.672 108.800 0.351 0.000 2.176 193 G HA2 -0.223 3.743 3.960 0.009 0.000 0.232 193 G HA3 -0.223 3.743 3.960 0.009 0.000 0.232 193 G C 0.068 175.157 174.900 0.316 0.000 0.986 193 G CA 0.218 45.589 45.100 0.451 0.000 0.643 193 G HN 0.817 nan 8.290 nan 0.000 0.522 194 D N 1.029 121.594 120.400 0.274 0.000 2.449 194 D HA 0.522 5.167 4.640 0.009 0.000 0.236 194 D C 0.592 176.899 176.300 0.011 0.000 1.149 194 D CA 1.340 55.459 54.000 0.200 0.000 0.878 194 D CB 1.180 42.125 40.800 0.241 0.000 1.198 194 D HN 0.904 nan 8.370 nan 0.000 0.446 195 A N 2.875 125.707 122.820 0.019 0.000 2.319 195 A HA 0.473 4.798 4.320 0.009 0.000 0.310 195 A C -0.832 176.648 177.584 -0.173 0.000 1.152 195 A CA -0.604 51.300 52.037 -0.223 0.000 0.783 195 A CB 0.765 19.656 19.000 -0.180 0.000 1.184 195 A HN 0.666 nan 8.150 nan 0.000 0.474 196 H N 0.656 119.287 119.070 -0.732 0.000 2.569 196 H HA 0.618 5.180 4.556 0.009 0.000 0.357 196 H C -1.631 173.196 175.328 -0.836 0.000 1.153 196 H CA -0.583 55.061 56.048 -0.674 0.000 1.193 196 H CB 2.081 31.379 29.762 -0.774 0.000 1.602 196 H HN 0.599 nan 8.280 nan 0.000 0.523 197 F N 0.665 120.506 119.950 -0.181 0.000 2.536 197 F HA 0.083 4.615 4.527 0.009 0.000 0.322 197 F C 0.017 175.890 175.800 0.121 0.000 1.144 197 F CA -1.033 56.820 58.000 -0.245 0.000 0.924 197 F CB 1.378 39.742 39.000 -1.059 0.000 1.181 197 F HN 0.446 nan 8.300 nan 0.000 0.438 198 D N 2.814 123.238 120.400 0.039 0.000 2.356 198 D HA -0.045 4.600 4.640 0.009 0.000 0.272 198 D C 1.173 177.701 176.300 0.381 0.000 1.337 198 D CA 0.582 54.446 54.000 -0.228 0.000 0.970 198 D CB 0.760 41.121 40.800 -0.732 0.000 1.092 198 D HN 0.690 nan 8.370 nan 0.000 0.516 199 E N 2.605 123.069 120.200 0.440 0.000 2.204 199 E HA -0.148 4.207 4.350 0.009 0.000 0.194 199 E C 0.851 177.596 176.600 0.242 0.000 0.989 199 E CA 1.085 57.781 56.400 0.493 0.000 0.824 199 E CB 0.161 30.087 29.700 0.377 0.000 0.756 199 E HN 0.462 nan 8.360 nan 0.000 0.477 200 D N 1.048 121.525 120.400 0.129 0.000 2.354 200 D HA -0.120 4.525 4.640 0.009 0.000 0.216 200 D C 0.174 176.432 176.300 -0.071 0.000 0.970 200 D CA 0.653 54.674 54.000 0.035 0.000 0.905 200 D CB 0.042 40.860 40.800 0.030 0.000 0.903 200 D HN 0.400 nan 8.370 nan 0.000 0.508 201 E N 0.276 120.350 120.200 -0.210 0.000 2.405 201 E HA 0.204 4.559 4.350 0.009 0.000 0.253 201 E C -0.333 176.031 176.600 -0.395 0.000 1.257 201 E CA -0.412 55.726 56.400 -0.436 0.000 0.960 201 E CB 0.757 29.908 29.700 -0.914 0.000 1.077 201 E HN -0.106 nan 8.360 nan 0.000 0.512 202 F N 0.575 120.151 119.950 -0.624 0.000 2.477 202 F HA 0.315 4.848 4.527 0.009 0.000 0.335 202 F C -1.363 174.177 175.800 -0.434 0.000 1.130 202 F CA -1.640 56.140 58.000 -0.368 0.000 0.948 202 F CB 0.646 39.550 39.000 -0.159 0.000 1.154 202 F HN 0.361 nan 8.300 nan 0.000 0.439 203 W N 3.817 124.969 121.300 -0.248 0.000 2.449 203 W HA 0.633 5.299 4.660 0.009 0.000 0.331 203 W C -0.230 176.029 176.519 -0.434 0.000 1.119 203 W CA -0.621 56.578 57.345 -0.243 0.000 1.240 203 W CB 1.722 31.096 29.460 -0.143 0.000 1.251 203 W HN 0.612 nan 8.180 nan 0.000 0.576 204 T N -3.053 111.462 114.554 -0.064 0.000 2.916 204 T HA 0.279 4.634 4.350 0.009 0.000 0.305 204 T C 0.530 175.102 174.700 -0.214 0.000 1.119 204 T CA -0.656 61.244 62.100 -0.333 0.000 1.008 204 T CB 1.389 69.943 68.868 -0.525 0.000 1.129 204 T HN 0.468 nan 8.240 nan 0.000 0.480 205 T N -0.770 113.586 114.554 -0.330 0.000 3.035 205 T HA 0.009 4.365 4.350 0.009 0.000 0.268 205 T C 1.098 175.724 174.700 -0.123 0.000 1.109 205 T CA 0.983 62.978 62.100 -0.174 0.000 1.119 205 T CB -0.748 68.036 68.868 -0.139 0.000 0.900 205 T HN 0.908 nan 8.240 nan 0.000 0.503 206 H N 0.540 119.622 119.070 0.020 0.000 3.560 206 H HA 0.649 5.211 4.556 0.009 0.000 0.243 206 H C 1.148 176.508 175.328 0.054 0.000 1.654 206 H CA -0.144 55.917 56.048 0.022 0.000 1.630 206 H CB 0.762 30.529 29.762 0.008 0.000 1.226 206 H HN 0.179 nan 8.280 nan 0.000 0.907 207 S N -0.752 115.131 115.700 0.306 0.000 2.733 207 S HA 0.229 4.704 4.470 0.009 0.000 0.247 207 S C 0.837 175.551 174.600 0.190 0.000 1.043 207 S CA 0.094 58.409 58.200 0.191 0.000 1.066 207 S CB -0.356 62.878 63.200 0.056 0.000 1.045 207 S HN 0.897 nan 8.310 nan 0.000 0.586 208 G N 0.771 109.717 108.800 0.243 0.000 2.630 208 G HA2 0.449 4.414 3.960 0.009 0.000 0.236 208 G HA3 0.449 4.414 3.960 0.009 0.000 0.236 208 G C 0.917 176.003 174.900 0.310 0.000 1.248 208 G CA 0.253 45.479 45.100 0.209 0.000 0.844 208 G HN 1.333 nan 8.290 nan 0.000 0.588 209 G N -0.023 108.927 108.800 0.251 0.000 2.564 209 G HA2 -0.080 3.886 3.960 0.009 0.000 0.273 209 G HA3 -0.080 3.886 3.960 0.009 0.000 0.273 209 G C 0.136 175.147 174.900 0.185 0.000 1.242 209 G CA 0.513 45.745 45.100 0.220 0.000 0.951 209 G HN 1.454 nan 8.290 nan 0.000 0.564 210 T N 1.674 116.264 114.554 0.061 0.000 2.934 210 T HA 0.406 4.762 4.350 0.009 0.000 0.328 210 T C 0.348 175.148 174.700 0.168 0.000 1.068 210 T CA -0.277 61.831 62.100 0.012 0.000 1.018 210 T CB 0.747 69.381 68.868 -0.390 0.000 1.009 210 T HN 0.771 nan 8.240 nan 0.000 0.471 211 N N 2.649 121.601 118.700 0.421 0.000 2.294 211 N HA -0.041 4.705 4.740 0.009 0.000 0.248 211 N C 0.518 176.287 175.510 0.430 0.000 1.242 211 N CA 0.006 53.299 53.050 0.406 0.000 0.848 211 N CB 0.561 39.329 38.487 0.468 0.000 1.084 211 N HN 0.439 nan 8.380 nan 0.000 0.457 212 L N 5.011 126.422 121.223 0.314 0.000 2.667 212 L HA 0.215 4.561 4.340 0.009 0.000 0.232 212 L C 0.744 177.674 176.870 0.101 0.000 1.138 212 L CA 0.208 55.154 54.840 0.177 0.000 0.921 212 L CB -0.344 41.697 42.059 -0.030 0.000 1.180 212 L HN 0.572 nan 8.230 nan 0.000 0.487 213 F N -0.548 119.401 119.950 -0.002 0.000 2.220 213 F HA 0.084 4.616 4.527 0.009 0.000 0.290 213 F C 1.653 177.388 175.800 -0.108 0.000 1.080 213 F CA 1.057 58.990 58.000 -0.113 0.000 1.318 213 F CB -0.207 38.690 39.000 -0.172 0.000 1.063 213 F HN 0.042 nan 8.300 nan 0.000 0.498 214 L N 0.485 121.673 121.223 -0.059 0.000 2.079 214 L HA -0.160 4.185 4.340 0.009 0.000 0.210 214 L C 2.305 179.202 176.870 0.045 0.000 1.081 214 L CA 2.106 56.858 54.840 -0.147 0.000 0.752 214 L CB -1.812 40.334 42.059 0.144 0.000 0.896 214 L HN 0.214 nan 8.230 nan 0.000 0.433 215 T N -1.214 113.454 114.554 0.190 0.000 3.010 215 T HA 0.080 4.435 4.350 0.009 0.000 0.252 215 T C 1.924 176.754 174.700 0.216 0.000 1.047 215 T CA 0.767 63.024 62.100 0.261 0.000 1.140 215 T CB -0.033 69.037 68.868 0.336 0.000 0.885 215 T HN 0.327 nan 8.240 nan 0.000 0.464 216 A N 1.794 124.673 122.820 0.098 0.000 1.978 216 A HA -0.075 4.251 4.320 0.009 0.000 0.220 216 A C 2.535 180.108 177.584 -0.019 0.000 1.170 216 A CA 1.885 53.951 52.037 0.049 0.000 0.636 216 A CB -0.945 17.928 19.000 -0.213 0.000 0.810 216 A HN 0.459 nan 8.150 nan 0.000 0.448 217 V N -2.967 116.884 119.914 -0.104 0.000 2.446 217 V HA -0.157 3.968 4.120 0.009 0.000 0.244 217 V C 2.298 178.603 176.094 0.352 0.000 1.039 217 V CA 2.099 64.427 62.300 0.046 0.000 1.045 217 V CB -1.517 30.115 31.823 -0.318 0.000 0.681 217 V HN 0.703 nan 8.190 nan 0.000 0.459 218 H N 1.103 120.271 119.070 0.164 0.000 2.319 218 H HA -0.129 4.432 4.556 0.009 0.000 0.299 218 H C 1.997 177.403 175.328 0.129 0.000 1.092 218 H CA 1.942 58.101 56.048 0.186 0.000 1.302 218 H CB 0.224 30.099 29.762 0.189 0.000 1.373 218 H HN 0.374 nan 8.280 nan 0.000 0.497 219 E N 0.152 120.567 120.200 0.357 0.000 2.485 219 E HA -0.007 4.349 4.350 0.009 0.000 0.194 219 E C 1.496 178.144 176.600 0.079 0.000 1.098 219 E CA 0.256 56.786 56.400 0.217 0.000 0.878 219 E CB 0.354 30.015 29.700 -0.064 0.000 0.939 219 E HN 0.689 nan 8.360 nan 0.000 0.503 220 I N -0.584 120.019 120.570 0.055 0.000 3.339 220 I HA 0.026 4.201 4.170 0.009 0.000 0.285 220 I C 2.205 178.156 176.117 -0.275 0.000 1.201 220 I CA 0.423 61.696 61.300 -0.044 0.000 1.434 220 I CB -0.244 37.751 38.000 -0.008 0.000 1.152 220 I HN 0.080 nan 8.210 nan 0.000 0.443 221 G N 1.556 110.002 108.800 -0.590 0.000 2.812 221 G HA2 -0.340 3.625 3.960 0.009 0.000 0.218 221 G HA3 -0.340 3.625 3.960 0.009 0.000 0.218 221 G C 1.373 176.084 174.900 -0.316 0.000 1.287 221 G CA 1.349 45.968 45.100 -0.801 0.000 0.796 221 G HN 0.314 nan 8.290 nan 0.000 0.649 222 H N 0.734 119.707 119.070 -0.162 0.000 2.294 222 H HA -0.196 4.366 4.556 0.009 0.000 0.282 222 H C 2.967 178.256 175.328 -0.065 0.000 1.128 222 H CA 2.040 58.023 56.048 -0.108 0.000 1.161 222 H CB -1.047 28.657 29.762 -0.096 0.000 1.354 222 H HN 0.357 nan 8.280 nan 0.000 0.474 223 S N 0.516 116.275 115.700 0.100 0.000 2.441 223 S HA -0.132 4.343 4.470 0.009 0.000 0.242 223 S C 2.450 177.228 174.600 0.297 0.000 1.018 223 S CA 1.071 59.373 58.200 0.170 0.000 0.988 223 S CB -0.180 63.127 63.200 0.179 0.000 0.778 223 S HN 0.273 nan 8.310 nan 0.000 0.498 224 L N -1.040 120.286 121.223 0.172 0.000 2.200 224 L HA 0.260 4.605 4.340 0.009 0.000 0.200 224 L C 2.137 179.128 176.870 0.201 0.000 1.072 224 L CA 1.033 56.004 54.840 0.218 0.000 0.787 224 L CB -0.110 42.015 42.059 0.111 0.000 0.957 224 L HN 0.522 nan 8.230 nan 0.000 0.459 225 G N -1.950 106.878 108.800 0.048 0.000 3.990 225 G HA2 0.003 3.968 3.960 0.009 0.000 0.213 225 G HA3 0.003 3.968 3.960 0.009 0.000 0.213 225 G C 0.124 174.997 174.900 -0.045 0.000 0.849 225 G CA -0.601 44.500 45.100 0.003 0.000 0.857 225 G HN -0.095 nan 8.290 nan 0.000 0.484 226 L N 2.573 123.736 121.223 -0.100 0.000 2.490 226 L HA 0.399 4.744 4.340 0.009 0.000 0.274 226 L C 1.767 178.560 176.870 -0.129 0.000 1.201 226 L CA 1.060 55.817 54.840 -0.138 0.000 0.869 226 L CB 0.320 42.229 42.059 -0.249 0.000 1.123 226 L HN 0.245 nan 8.230 nan 0.000 0.484 227 G N 3.364 112.115 108.800 -0.082 0.000 2.441 227 G HA2 0.026 3.992 3.960 0.009 0.000 0.258 227 G HA3 0.026 3.992 3.960 0.009 0.000 0.258 227 G C 0.110 174.932 174.900 -0.131 0.000 1.487 227 G CA -0.165 44.892 45.100 -0.072 0.000 1.058 227 G HN 0.716 nan 8.290 nan 0.000 0.552 228 H N -2.057 117.077 119.070 0.107 0.000 2.497 228 H HA 0.548 5.109 4.556 0.009 0.000 0.331 228 H C -0.245 175.109 175.328 0.043 0.000 1.457 228 H CA -0.356 55.746 56.048 0.090 0.000 1.459 228 H CB 1.280 31.135 29.762 0.154 0.000 1.728 228 H HN 0.327 nan 8.280 nan 0.000 0.691 229 S N 0.149 115.999 115.700 0.249 0.000 2.552 229 S HA 0.044 4.519 4.470 0.009 0.000 0.314 229 S C 0.880 175.616 174.600 0.227 0.000 1.099 229 S CA -0.603 57.701 58.200 0.173 0.000 1.070 229 S CB 1.357 64.630 63.200 0.123 0.000 0.998 229 S HN 0.745 nan 8.310 nan 0.000 0.474 230 S N 1.666 117.480 115.700 0.190 0.000 2.419 230 S HA -0.134 4.342 4.470 0.009 0.000 0.235 230 S C 0.585 175.368 174.600 0.306 0.000 1.019 230 S CA 0.680 59.014 58.200 0.223 0.000 0.982 230 S CB -0.413 62.874 63.200 0.145 0.000 0.789 230 S HN 0.729 nan 8.310 nan 0.000 0.490 231 D N 4.190 124.697 120.400 0.178 0.000 2.661 231 D HA 0.026 4.671 4.640 0.009 0.000 0.244 231 D C -1.043 175.244 176.300 -0.021 0.000 1.196 231 D CA -0.910 53.131 54.000 0.069 0.000 0.881 231 D CB 1.126 41.956 40.800 0.051 0.000 1.141 231 D HN 0.214 nan 8.370 nan 0.000 0.530 232 P HA -0.178 nan 4.420 nan 0.000 0.208 232 P C 1.072 178.143 177.300 -0.381 0.000 1.195 232 P CA 0.973 63.459 63.100 -1.023 0.000 0.927 232 P CB 0.224 31.388 31.700 -0.893 0.000 0.778 233 K N -0.076 120.186 120.400 -0.230 0.000 2.476 233 K HA -0.126 4.199 4.320 0.009 0.000 0.200 233 K C 1.138 177.731 176.600 -0.011 0.000 1.043 233 K CA 1.103 57.334 56.287 -0.093 0.000 0.933 233 K CB -1.182 31.273 32.500 -0.075 0.000 0.752 233 K HN 0.274 nan 8.250 nan 0.000 0.499 234 A N 0.266 123.099 122.820 0.021 0.000 2.388 234 A HA 0.221 4.546 4.320 0.009 0.000 0.257 234 A C 0.910 178.563 177.584 0.114 0.000 1.095 234 A CA -0.369 51.709 52.037 0.068 0.000 0.791 234 A CB 0.438 19.488 19.000 0.083 0.000 1.029 234 A HN 0.145 nan 8.150 nan 0.000 0.489 235 V N -0.300 119.688 119.914 0.122 0.000 3.377 235 V HA 0.252 4.377 4.120 0.009 0.000 0.290 235 V C 0.182 176.315 176.094 0.065 0.000 1.188 235 V CA 0.937 63.342 62.300 0.175 0.000 1.265 235 V CB -2.174 29.819 31.823 0.284 0.000 1.011 235 V HN 0.720 nan 8.190 nan 0.000 0.440 236 M N -0.286 119.356 119.600 0.069 0.000 2.807 236 M HA 0.133 4.618 4.480 0.009 0.000 0.099 236 M C -0.656 175.798 176.300 0.256 0.000 0.856 236 M CA -0.196 55.227 55.300 0.205 0.000 0.617 236 M CB 0.051 33.104 32.600 0.755 0.000 2.926 236 M HN 0.145 nan 8.290 nan 0.000 0.257 237 F N 5.500 125.493 119.950 0.072 0.000 2.452 237 F HA 0.200 4.732 4.527 0.009 0.000 0.358 237 F C -1.604 174.221 175.800 0.042 0.000 1.141 237 F CA -0.880 57.140 58.000 0.032 0.000 1.004 237 F CB 0.246 39.263 39.000 0.029 0.000 1.046 237 F HN 0.216 nan 8.300 nan 0.000 0.575 238 P HA -0.072 nan 4.420 nan 0.000 0.238 238 P C -0.686 176.461 177.300 -0.255 0.000 1.090 238 P CA 0.967 63.913 63.100 -0.257 0.000 0.944 238 P CB -0.140 31.170 31.700 -0.650 0.000 0.881 239 T N 2.176 116.707 114.554 -0.038 0.000 3.859 239 T HA -0.067 4.289 4.350 0.009 0.000 0.151 239 T C -0.521 174.270 174.700 0.151 0.000 0.485 239 T CA -0.835 61.276 62.100 0.020 0.000 0.886 239 T CB -1.686 67.163 68.868 -0.033 0.000 1.393 239 T HN 0.330 nan 8.240 nan 0.000 0.524 240 Y N 2.488 122.770 120.300 -0.030 0.000 2.849 240 Y HA 0.189 4.744 4.550 0.009 0.000 0.362 240 Y C 0.530 176.379 175.900 -0.085 0.000 1.320 240 Y CA 0.017 58.116 58.100 -0.002 0.000 1.678 240 Y CB 0.360 38.818 38.460 -0.004 0.000 1.220 240 Y HN 0.304 nan 8.280 nan 0.000 0.518 241 K N 8.820 129.114 120.400 -0.175 0.000 2.307 241 K HA 0.075 4.401 4.320 0.009 0.000 0.240 241 K C -0.425 176.143 176.600 -0.053 0.000 1.214 241 K CA -0.502 55.730 56.287 -0.091 0.000 1.149 241 K CB -0.879 31.662 32.500 0.068 0.000 1.668 241 K HN 0.772 nan 8.250 nan 0.000 0.314 242 Y N 1.962 121.874 120.300 -0.647 0.000 2.765 242 Y HA -0.130 4.425 4.550 0.009 0.000 0.357 242 Y C 0.116 175.929 175.900 -0.144 0.000 1.183 242 Y CA -0.994 56.810 58.100 -0.493 0.000 1.885 242 Y CB -1.282 36.739 38.460 -0.731 0.000 1.825 242 Y HN 0.061 nan 8.280 nan 0.000 0.361 243 V N -1.000 118.955 119.914 0.069 0.000 3.345 243 V HA 0.408 4.534 4.120 0.009 0.000 0.308 243 V C 0.509 176.643 176.094 0.067 0.000 1.168 243 V CA -0.991 61.356 62.300 0.078 0.000 1.024 243 V CB 1.758 33.665 31.823 0.140 0.000 1.211 243 V HN 0.486 nan 8.190 nan 0.000 0.461 244 D N -0.499 119.944 120.400 0.071 0.000 2.352 244 D HA 0.146 4.792 4.640 0.009 0.000 0.238 244 D C 0.718 177.067 176.300 0.081 0.000 1.286 244 D CA 0.905 54.940 54.000 0.058 0.000 0.923 244 D CB 1.242 42.074 40.800 0.053 0.000 1.146 244 D HN 0.815 nan 8.370 nan 0.000 0.471 245 I N -1.552 119.034 120.570 0.027 0.000 4.403 245 I HA 0.157 4.332 4.170 0.009 0.000 0.331 245 I C 0.375 176.402 176.117 -0.151 0.000 1.327 245 I CA -0.161 61.098 61.300 -0.068 0.000 1.175 245 I CB 0.192 38.108 38.000 -0.139 0.000 1.165 245 I HN 0.298 nan 8.210 nan 0.000 0.413 246 N N -0.008 118.674 118.700 -0.031 0.000 2.193 246 N HA 0.055 4.801 4.740 0.009 0.000 0.210 246 N C 1.328 176.876 175.510 0.063 0.000 1.215 246 N CA 0.672 53.705 53.050 -0.028 0.000 0.901 246 N CB 0.289 38.758 38.487 -0.030 0.000 1.060 246 N HN 0.292 nan 8.380 nan 0.000 0.508 247 T N -1.310 113.300 114.554 0.093 0.000 2.983 247 T HA 0.054 4.409 4.350 0.009 0.000 0.250 247 T C 0.679 175.451 174.700 0.121 0.000 1.037 247 T CA -0.496 61.654 62.100 0.082 0.000 1.142 247 T CB -0.773 68.133 68.868 0.063 0.000 0.876 247 T HN 0.280 nan 8.240 nan 0.000 0.455 248 F N 3.759 123.723 119.950 0.024 0.000 2.654 248 F HA 0.230 4.763 4.527 0.009 0.000 0.338 248 F C 0.230 176.057 175.800 0.046 0.000 1.126 248 F CA -0.296 57.739 58.000 0.059 0.000 1.352 248 F CB 0.305 39.395 39.000 0.149 0.000 1.013 248 F HN 0.225 nan 8.300 nan 0.000 0.632 249 R N 3.442 123.083 120.500 -1.432 0.000 2.753 249 R HA 0.313 4.658 4.340 0.009 0.000 0.272 249 R C -1.606 174.106 176.300 -0.980 0.000 1.034 249 R CA -1.250 54.053 56.100 -1.328 0.000 0.869 249 R CB 0.638 30.626 30.300 -0.520 0.000 1.264 249 R HN 0.700 nan 8.270 nan 0.000 0.481 250 L N 2.627 123.441 121.223 -0.682 0.000 2.737 250 L HA -0.035 4.311 4.340 0.009 0.000 0.275 250 L C 0.643 177.391 176.870 -0.203 0.000 1.179 250 L CA 0.294 54.919 54.840 -0.358 0.000 0.970 250 L CB 0.041 41.942 42.059 -0.263 0.000 1.268 250 L HN 0.711 nan 8.230 nan 0.000 0.485 251 S N 2.742 118.368 115.700 -0.124 0.000 2.563 251 S HA 0.054 4.529 4.470 0.009 0.000 0.294 251 S C 1.427 176.003 174.600 -0.039 0.000 1.279 251 S CA -0.228 57.934 58.200 -0.063 0.000 1.069 251 S CB 1.331 64.518 63.200 -0.023 0.000 0.828 251 S HN 0.716 nan 8.310 nan 0.000 0.497 252 A N 3.440 126.236 122.820 -0.039 0.000 1.940 252 A HA -0.264 4.061 4.320 0.009 0.000 0.221 252 A C 2.022 179.610 177.584 0.007 0.000 1.190 252 A CA 2.133 54.158 52.037 -0.020 0.000 0.647 252 A CB -1.305 17.684 19.000 -0.018 0.000 0.821 252 A HN 1.076 nan 8.150 nan 0.000 0.457 253 D N 0.542 120.948 120.400 0.010 0.000 2.230 253 D HA -0.271 4.374 4.640 0.009 0.000 0.189 253 D C 1.252 177.584 176.300 0.053 0.000 1.006 253 D CA 2.188 56.205 54.000 0.028 0.000 0.853 253 D CB -0.609 40.207 40.800 0.026 0.000 0.959 253 D HN 0.568 nan 8.370 nan 0.000 0.449 254 D N 0.527 120.969 120.400 0.070 0.000 2.133 254 D HA -0.165 4.480 4.640 0.009 0.000 0.195 254 D C 2.418 178.819 176.300 0.169 0.000 0.997 254 D CA 0.935 55.016 54.000 0.136 0.000 0.840 254 D CB -0.411 40.519 40.800 0.216 0.000 0.947 254 D HN 0.477 nan 8.370 nan 0.000 0.452 255 I N 1.712 122.351 120.570 0.114 0.000 2.315 255 I HA -0.307 3.869 4.170 0.009 0.000 0.251 255 I C 2.759 178.935 176.117 0.099 0.000 1.125 255 I CA 1.220 62.584 61.300 0.106 0.000 1.392 255 I CB -0.460 37.566 38.000 0.042 0.000 1.065 255 I HN 0.061 nan 8.210 nan 0.000 0.424 256 R N 1.885 122.428 120.500 0.073 0.000 2.066 256 R HA -0.035 4.310 4.340 0.009 0.000 0.232 256 R C 1.552 177.893 176.300 0.068 0.000 1.131 256 R CA 1.491 57.627 56.100 0.060 0.000 0.955 256 R CB -0.984 29.340 30.300 0.041 0.000 0.851 256 R HN 0.291 nan 8.270 nan 0.000 0.432 257 G N 0.590 109.432 108.800 0.069 0.000 3.727 257 G HA2 0.490 4.455 3.960 0.009 0.000 0.301 257 G HA3 0.490 4.455 3.960 0.009 0.000 0.301 257 G C 0.071 175.019 174.900 0.080 0.000 1.128 257 G CA -0.434 44.698 45.100 0.052 0.000 1.545 257 G HN 0.307 nan 8.290 nan 0.000 0.555 258 I N -0.729 119.922 120.570 0.135 0.000 4.779 258 I HA 0.013 4.188 4.170 0.009 0.000 0.302 258 I C 1.801 178.074 176.117 0.261 0.000 1.110 258 I CA 0.505 61.942 61.300 0.228 0.000 1.434 258 I CB -0.452 37.736 38.000 0.312 0.000 1.881 258 I HN 0.307 nan 8.210 nan 0.000 0.516 259 Q N 0.550 120.458 119.800 0.179 0.000 2.049 259 Q HA -0.132 4.214 4.340 0.009 0.000 0.198 259 Q C 2.086 178.145 176.000 0.098 0.000 0.971 259 Q CA 2.237 58.126 55.803 0.142 0.000 0.833 259 Q CB -0.029 28.773 28.738 0.106 0.000 0.896 259 Q HN 0.609 nan 8.270 nan 0.000 0.434 260 S N 1.471 117.209 115.700 0.064 0.000 2.378 260 S HA -0.210 4.266 4.470 0.009 0.000 0.229 260 S C 1.980 176.571 174.600 -0.015 0.000 1.052 260 S CA 1.717 59.930 58.200 0.022 0.000 1.084 260 S CB -0.645 62.561 63.200 0.010 0.000 0.950 260 S HN 0.381 nan 8.310 nan 0.000 0.440 261 L N -1.803 119.399 121.223 -0.035 0.000 2.341 261 L HA 0.389 4.735 4.340 0.009 0.000 0.214 261 L C 1.075 177.732 176.870 -0.354 0.000 1.115 261 L CA 0.402 55.116 54.840 -0.209 0.000 0.820 261 L CB -0.515 41.385 42.059 -0.264 0.000 0.944 261 L HN 0.320 nan 8.230 nan 0.000 0.452 262 Y N -1.149 119.181 120.300 0.050 0.000 2.889 262 Y HA 0.607 5.162 4.550 0.009 0.000 0.317 262 Y C 0.963 176.895 175.900 0.054 0.000 1.414 262 Y CA -0.855 57.281 58.100 0.061 0.000 1.091 262 Y CB 0.983 39.491 38.460 0.079 0.000 1.358 262 Y HN -0.201 nan 8.280 nan 0.000 0.487 263 G N -0.673 108.275 108.800 0.247 0.000 2.829 263 G HA2 0.304 4.269 3.960 0.009 0.000 0.173 263 G HA3 0.304 4.269 3.960 0.009 0.000 0.173 263 G C -1.163 173.807 174.900 0.117 0.000 1.476 263 G CA -0.031 45.153 45.100 0.140 0.000 1.072 263 G HN 0.720 nan 8.290 nan 0.000 0.577 264 D N -0.471 119.977 120.400 0.079 0.000 8.012 264 D HA -0.115 4.531 4.640 0.009 0.000 0.235 264 D C -2.512 173.817 176.300 0.049 0.000 2.108 264 D CA 0.418 54.449 54.000 0.051 0.000 1.885 264 D CB 0.311 41.136 40.800 0.043 0.000 0.968 264 D HN 0.256 nan 8.370 nan 0.000 0.647 265 P HA 0.280 nan 4.420 nan 0.000 0.298 265 P C -0.666 176.640 177.300 0.010 0.000 1.314 265 P CA -0.756 62.352 63.100 0.014 0.000 0.854 265 P CB 1.186 32.884 31.700 -0.003 0.000 1.019 266 K N 1.668 122.075 120.400 0.011 0.000 2.985 266 K HA -0.086 4.239 4.320 0.009 0.000 0.245 266 K C 0.235 176.842 176.600 0.012 0.000 0.838 266 K CA 0.899 57.199 56.287 0.021 0.000 1.027 266 K CB -0.553 31.964 32.500 0.029 0.000 0.890 266 K HN 0.360 nan 8.250 nan 0.000 0.455 267 E N 0.422 120.623 120.200 0.003 0.000 2.335 267 E HA -0.020 4.335 4.350 0.009 0.000 0.200 267 E C -1.443 175.151 176.600 -0.011 0.000 1.195 267 E CA -0.124 56.273 56.400 -0.005 0.000 0.451 267 E CB -0.934 28.761 29.700 -0.009 0.000 0.859 267 E HN 0.323 nan 8.360 nan 0.000 0.430 268 N N 0.541 119.236 118.700 -0.009 0.000 3.169 268 N HA -0.047 4.698 4.740 0.009 0.000 0.308 268 N C -1.893 173.612 175.510 -0.008 0.000 1.252 268 N CA -0.132 52.912 53.050 -0.011 0.000 0.776 268 N CB -0.070 38.409 38.487 -0.014 0.000 1.759 268 N HN 0.265 nan 8.380 nan 0.000 0.330 269 Q N 1.750 121.545 119.800 -0.009 0.000 2.340 269 Q HA 0.520 4.865 4.340 0.009 0.000 0.268 269 Q C -0.537 175.458 176.000 -0.009 0.000 1.031 269 Q CA -0.661 55.137 55.803 -0.008 0.000 0.804 269 Q CB 2.370 31.104 28.738 -0.008 0.000 1.286 269 Q HN 0.671 nan 8.270 nan 0.000 0.448 270 R N 1.544 122.039 120.500 -0.008 0.000 2.541 270 R HA 0.486 4.831 4.340 0.009 0.000 0.263 270 R C 0.417 176.708 176.300 -0.015 0.000 1.112 270 R CA -0.935 55.160 56.100 -0.010 0.000 1.170 270 R CB 0.461 30.759 30.300 -0.004 0.000 1.167 270 R HN 0.671 nan 8.270 nan 0.000 0.582 271 L N 1.520 122.732 121.223 -0.018 0.000 3.901 271 L HA -0.172 4.173 4.340 0.009 0.000 0.510 271 L C -1.570 175.282 176.870 -0.029 0.000 1.036 271 L CA -0.259 54.565 54.840 -0.028 0.000 0.745 271 L CB -1.096 40.940 42.059 -0.038 0.000 1.070 271 L HN 0.705 nan 8.230 nan 0.000 0.723 272 P HA -0.119 nan 4.420 nan 0.000 0.275 272 P C 0.374 177.666 177.300 -0.015 0.000 1.212 272 P CA 0.351 63.441 63.100 -0.017 0.000 0.793 272 P CB 0.420 32.112 31.700 -0.013 0.000 0.820 273 N N 0.981 119.674 118.700 -0.011 0.000 2.471 273 N HA 0.416 5.162 4.740 0.009 0.000 0.290 273 N C -2.311 173.193 175.510 -0.010 0.000 1.345 273 N CA -0.462 52.582 53.050 -0.010 0.000 0.920 273 N CB -0.848 37.635 38.487 -0.007 0.000 1.093 273 N HN 0.362 nan 8.380 nan 0.000 0.499 274 P HA 0.508 nan 4.420 nan 0.000 0.298 274 P C -1.390 175.903 177.300 -0.012 0.000 1.341 274 P CA -0.379 62.713 63.100 -0.013 0.000 1.032 274 P CB 1.782 33.471 31.700 -0.018 0.000 1.386 275 D N -0.014 120.380 120.400 -0.010 0.000 2.592 275 D HA 0.471 5.117 4.640 0.009 0.000 0.259 275 D C -0.325 175.970 176.300 -0.007 0.000 1.144 275 D CA -0.205 53.790 54.000 -0.009 0.000 1.080 275 D CB 0.534 41.328 40.800 -0.010 0.000 1.225 275 D HN 0.232 nan 8.370 nan 0.000 0.619 276 N N -0.292 118.405 118.700 -0.005 0.000 2.701 276 N HA 0.190 4.936 4.740 0.009 0.000 0.258 276 N C -1.063 174.448 175.510 0.001 0.000 1.262 276 N CA -0.158 52.892 53.050 0.001 0.000 0.780 276 N CB 1.384 39.874 38.487 0.005 0.000 1.380 276 N HN 0.094 nan 8.380 nan 0.000 0.548 277 S N 1.218 116.918 115.700 -0.000 0.000 2.598 277 S HA 0.522 4.997 4.470 0.009 0.000 0.267 277 S C 0.035 174.630 174.600 -0.009 0.000 1.189 277 S CA -0.366 57.825 58.200 -0.015 0.000 1.010 277 S CB 0.581 63.759 63.200 -0.036 0.000 1.084 277 S HN 0.626 nan 8.310 nan 0.000 0.541 278 E N -0.185 119.996 120.200 -0.031 0.000 2.670 278 E HA 0.340 4.696 4.350 0.009 0.000 0.349 278 E C -3.240 173.311 176.600 -0.081 0.000 0.918 278 E CA -1.391 54.991 56.400 -0.030 0.000 0.774 278 E CB -1.109 28.591 29.700 0.001 0.000 1.409 278 E HN 0.256 nan 8.360 nan 0.000 0.397 279 P HA 0.559 nan 4.420 nan 0.000 0.270 279 P C -0.993 176.228 177.300 -0.131 0.000 1.242 279 P CA -0.284 62.735 63.100 -0.135 0.000 0.768 279 P CB 0.999 32.550 31.700 -0.248 0.000 0.820 280 A N 2.293 125.190 122.820 0.129 0.000 2.469 280 A HA 0.399 4.724 4.320 0.009 0.000 0.299 280 A C 0.910 178.798 177.584 0.507 0.000 1.098 280 A CA -0.862 51.245 52.037 0.116 0.000 0.737 280 A CB 0.932 19.952 19.000 0.033 0.000 1.312 280 A HN 0.518 nan 8.150 nan 0.000 0.414 281 L N -0.295 121.166 121.223 0.397 0.000 2.261 281 L HA -0.181 4.165 4.340 0.009 0.000 0.216 281 L C 0.483 177.605 176.870 0.420 0.000 1.114 281 L CA 1.393 56.600 54.840 0.610 0.000 0.777 281 L CB -0.226 42.008 42.059 0.292 0.000 0.910 281 L HN 0.834 nan 8.230 nan 0.000 0.440 282 c N -2.153 116.593 118.600 0.242 0.000 3.543 282 c HA 0.156 4.731 4.570 0.009 0.000 0.281 282 c C 0.328 174.467 174.090 0.082 0.000 2.362 282 c CA -1.387 55.023 56.329 0.134 0.000 1.649 282 c CB -1.400 41.175 42.510 0.110 0.000 3.429 282 c HN 0.445 nan 8.230 nan 0.000 0.407 283 D N 2.757 123.214 120.400 0.095 0.000 2.451 283 D HA 0.061 4.707 4.640 0.009 0.000 0.254 283 D C -1.095 175.215 176.300 0.018 0.000 1.204 283 D CA -0.693 53.340 54.000 0.056 0.000 0.896 283 D CB 0.763 41.601 40.800 0.062 0.000 1.136 283 D HN 0.306 nan 8.370 nan 0.000 0.499 284 P HA 0.050 nan 4.420 nan 0.000 0.259 284 P C -0.847 176.434 177.300 -0.032 0.000 1.480 284 P CA -0.056 63.039 63.100 -0.009 0.000 0.842 284 P CB -0.156 31.570 31.700 0.044 0.000 1.513 285 N N -0.543 118.132 118.700 -0.041 0.000 2.451 285 N HA 0.157 4.902 4.740 0.009 0.000 0.271 285 N C -0.143 175.309 175.510 -0.098 0.000 1.410 285 N CA -0.292 52.726 53.050 -0.053 0.000 0.884 285 N CB 0.199 38.675 38.487 -0.018 0.000 1.332 285 N HN 0.099 nan 8.380 nan 0.000 0.498 286 L N 1.617 122.741 121.223 -0.164 0.000 2.485 286 L HA 0.240 4.585 4.340 0.009 0.000 0.279 286 L C 0.385 176.944 176.870 -0.518 0.000 1.124 286 L CA 0.270 54.917 54.840 -0.322 0.000 0.888 286 L CB 0.216 42.067 42.059 -0.347 0.000 1.217 286 L HN 0.250 nan 8.230 nan 0.000 0.464 287 S N 4.509 119.933 115.700 -0.460 0.000 2.730 287 S HA 0.666 5.141 4.470 0.009 0.000 0.284 287 S C -0.694 173.552 174.600 -0.591 0.000 1.153 287 S CA -0.454 57.524 58.200 -0.369 0.000 0.995 287 S CB 1.190 64.325 63.200 -0.109 0.000 1.058 287 S HN 0.341 nan 8.310 nan 0.000 0.552 288 F N 0.774 120.803 119.950 0.131 0.000 2.563 288 F HA 0.420 4.952 4.527 0.009 0.000 0.316 288 F C 1.130 177.013 175.800 0.137 0.000 1.076 288 F CA -1.000 57.076 58.000 0.126 0.000 0.921 288 F CB 1.375 40.447 39.000 0.120 0.000 1.209 288 F HN 0.560 nan 8.300 nan 0.000 0.462 289 D N 1.049 121.713 120.400 0.440 0.000 2.106 289 D HA 0.081 4.726 4.640 0.009 0.000 0.194 289 D C 0.432 176.870 176.300 0.231 0.000 0.988 289 D CA 1.703 55.877 54.000 0.291 0.000 0.845 289 D CB 0.182 41.156 40.800 0.291 0.000 0.990 289 D HN 0.543 nan 8.370 nan 0.000 0.448 290 A N -1.211 121.740 122.820 0.218 0.000 2.564 290 A HA 0.672 4.997 4.320 0.009 0.000 0.288 290 A C -1.396 176.241 177.584 0.089 0.000 1.164 290 A CA -0.355 51.746 52.037 0.107 0.000 0.712 290 A CB 2.175 21.150 19.000 -0.041 0.000 1.303 290 A HN 0.180 nan 8.150 nan 0.000 0.418 291 V N -0.456 119.445 119.914 -0.023 0.000 3.098 291 V HA 0.820 4.945 4.120 0.009 0.000 0.294 291 V C -1.171 174.823 176.094 -0.168 0.000 1.351 291 V CA 0.545 62.706 62.300 -0.232 0.000 0.999 291 V CB 1.939 33.256 31.823 -0.844 0.000 1.104 291 V HN 1.708 nan 8.190 nan 0.000 0.438 292 T N 2.129 116.528 114.554 -0.259 0.000 2.739 292 T HA 0.689 5.045 4.350 0.009 0.000 0.303 292 T C -0.503 174.002 174.700 -0.325 0.000 1.389 292 T CA -0.177 61.822 62.100 -0.169 0.000 1.001 292 T CB 1.662 70.565 68.868 0.058 0.000 1.436 292 T HN 1.366 nan 8.240 nan 0.000 0.500 293 T N -1.413 113.014 114.554 -0.211 0.000 2.918 293 T HA 0.773 5.128 4.350 0.009 0.000 0.286 293 T C -0.443 174.302 174.700 0.075 0.000 1.026 293 T CA -0.793 61.202 62.100 -0.174 0.000 1.031 293 T CB 1.456 70.211 68.868 -0.189 0.000 1.046 293 T HN 1.345 nan 8.240 nan 0.000 0.479 294 V N -0.570 119.436 119.914 0.152 0.000 2.419 294 V HA 0.757 4.883 4.120 0.009 0.000 0.287 294 V C 0.675 176.862 176.094 0.154 0.000 1.017 294 V CA -0.019 62.394 62.300 0.189 0.000 0.844 294 V CB 0.387 32.352 31.823 0.238 0.000 1.011 294 V HN 1.751 nan 8.190 nan 0.000 0.429 295 G N 4.546 113.428 108.800 0.138 0.000 2.421 295 G HA2 -0.331 3.635 3.960 0.009 0.000 0.300 295 G HA3 -0.331 3.635 3.960 0.009 0.000 0.300 295 G C 0.739 175.696 174.900 0.096 0.000 0.974 295 G CA 1.320 46.495 45.100 0.125 0.000 1.062 295 G HN 2.285 nan 8.290 nan 0.000 0.514 296 N N -2.557 116.184 118.700 0.069 0.000 3.010 296 N HA -0.160 4.586 4.740 0.009 0.000 0.201 296 N C 0.208 175.717 175.510 -0.002 0.000 0.941 296 N CA 1.435 54.512 53.050 0.044 0.000 1.048 296 N CB -0.946 37.577 38.487 0.061 0.000 1.021 296 N HN 0.753 nan 8.380 nan 0.000 0.545 297 K N 0.644 121.025 120.400 -0.032 0.000 2.409 297 K HA 0.759 5.084 4.320 0.009 0.000 0.252 297 K C -1.032 175.434 176.600 -0.223 0.000 1.036 297 K CA -0.559 55.648 56.287 -0.135 0.000 0.871 297 K CB 1.351 33.744 32.500 -0.179 0.000 1.374 297 K HN 0.213 nan 8.250 nan 0.000 0.459 298 I N 0.999 121.354 120.570 -0.358 0.000 2.468 298 I HA 0.386 4.562 4.170 0.009 0.000 0.284 298 I C -0.987 174.745 176.117 -0.642 0.000 1.038 298 I CA -0.707 60.270 61.300 -0.538 0.000 1.083 298 I CB 1.157 38.693 38.000 -0.774 0.000 1.223 298 I HN 0.285 nan 8.210 nan 0.000 0.443 299 F N 5.481 125.124 119.950 -0.512 0.000 2.445 299 F HA 0.376 4.908 4.527 0.009 0.000 0.359 299 F C -0.125 175.090 175.800 -0.975 0.000 1.101 299 F CA 0.122 57.763 58.000 -0.599 0.000 1.177 299 F CB 0.443 39.084 39.000 -0.600 0.000 1.110 299 F HN 0.295 nan 8.300 nan 0.000 0.522 300 F N 4.531 124.236 119.950 -0.407 0.000 2.325 300 F HA 0.396 4.928 4.527 0.008 0.000 0.369 300 F C -0.473 175.108 175.800 -0.365 0.000 1.095 300 F CA -0.781 56.862 58.000 -0.595 0.000 1.082 300 F CB 0.326 38.918 39.000 -0.681 0.000 1.289 300 F HN 0.209 nan 8.300 nan 0.000 0.462 301 F N 2.761 122.678 119.950 -0.056 0.000 2.384 301 F HA 0.469 5.002 4.527 0.009 0.000 0.338 301 F C 0.366 176.373 175.800 0.346 0.000 1.103 301 F CA -0.657 57.467 58.000 0.206 0.000 1.157 301 F CB 1.164 40.243 39.000 0.133 0.000 1.167 301 F HN 0.220 nan 8.300 nan 0.000 0.529 302 K N 3.438 124.180 120.400 0.569 0.000 2.805 302 K HA 0.125 4.450 4.320 0.009 0.000 0.276 302 K C -1.107 175.768 176.600 0.459 0.000 1.209 302 K CA -0.326 56.268 56.287 0.512 0.000 1.065 302 K CB 0.151 32.965 32.500 0.523 0.000 1.363 302 K HN 0.843 nan 8.250 nan 0.000 0.546 303 D N 0.962 121.558 120.400 0.326 0.000 4.230 303 D HA -0.265 4.380 4.640 0.009 0.000 0.136 303 D C 0.499 176.901 176.300 0.170 0.000 0.802 303 D CA 1.034 55.179 54.000 0.242 0.000 1.112 303 D CB -0.349 40.597 40.800 0.243 0.000 0.557 303 D HN 0.524 nan 8.370 nan 0.000 0.557 304 R N 0.133 120.643 120.500 0.017 0.000 2.359 304 R HA 0.315 4.661 4.340 0.009 0.000 0.231 304 R C 0.041 176.174 176.300 -0.278 0.000 0.913 304 R CA 0.056 56.042 56.100 -0.190 0.000 1.075 304 R CB 0.047 30.111 30.300 -0.393 0.000 1.087 304 R HN 0.073 nan 8.270 nan 0.000 0.515 305 F N 0.019 120.166 119.950 0.329 0.000 2.440 305 F HA 0.454 4.986 4.527 0.008 0.000 0.328 305 F C -0.098 176.026 175.800 0.540 0.000 1.070 305 F CA -1.479 56.744 58.000 0.373 0.000 1.011 305 F CB 1.139 40.413 39.000 0.457 0.000 1.226 305 F HN -0.150 nan 8.300 nan 0.000 0.491 306 F N 0.186 120.519 119.950 0.638 0.000 2.615 306 F HA 0.708 5.240 4.527 0.008 0.000 0.312 306 F C -2.531 173.711 175.800 0.736 0.000 1.119 306 F CA -1.772 56.489 58.000 0.435 0.000 0.979 306 F CB 0.955 39.972 39.000 0.028 0.000 1.266 306 F HN 0.279 nan 8.300 nan 0.000 0.444 307 W N 5.475 126.904 121.300 0.214 0.000 2.702 307 W HA 0.727 5.392 4.660 0.009 0.000 0.331 307 W C -1.640 174.932 176.519 0.088 0.000 1.049 307 W CA -1.797 55.566 57.345 0.030 0.000 1.230 307 W CB 1.618 31.094 29.460 0.026 0.000 1.408 307 W HN 0.718 nan 8.180 nan 0.000 0.492 308 L N 5.268 126.555 121.223 0.107 0.000 2.372 308 L HA 0.828 5.173 4.340 0.009 0.000 0.274 308 L C -0.454 176.324 176.870 -0.153 0.000 0.988 308 L CA -0.516 54.255 54.840 -0.115 0.000 0.833 308 L CB 0.624 42.500 42.059 -0.305 0.000 1.236 308 L HN 0.483 nan 8.230 nan 0.000 0.410 309 K N 3.686 124.030 120.400 -0.093 0.000 5.862 309 K HA 0.106 4.431 4.320 0.009 0.000 0.777 309 K C -1.290 175.325 176.600 0.025 0.000 0.915 309 K CA 0.025 56.257 56.287 -0.092 0.000 1.055 309 K CB -0.803 31.633 32.500 -0.108 0.000 2.029 309 K HN 0.377 nan 8.250 nan 0.000 1.015 310 V N -0.576 119.356 119.914 0.029 0.000 3.658 310 V HA 0.232 4.358 4.120 0.009 0.000 0.197 310 V C 0.465 176.617 176.094 0.098 0.000 1.295 310 V CA 1.415 63.797 62.300 0.137 0.000 1.298 310 V CB 0.484 32.399 31.823 0.154 0.000 1.347 310 V HN 1.057 nan 8.190 nan 0.000 0.548 311 S N 1.372 117.110 115.700 0.063 0.000 3.338 311 S HA -0.269 4.207 4.470 0.009 0.000 0.194 311 S C 0.862 175.481 174.600 0.031 0.000 0.480 311 S CA 1.327 59.551 58.200 0.038 0.000 1.377 311 S CB -1.327 61.881 63.200 0.015 0.000 0.784 311 S HN 0.822 nan 8.310 nan 0.000 0.303 312 E N -0.915 119.310 120.200 0.041 0.000 3.760 312 E HA -0.247 4.108 4.350 0.009 0.000 0.317 312 E C 0.260 176.871 176.600 0.018 0.000 0.730 312 E CA 1.581 58.000 56.400 0.032 0.000 1.106 312 E CB -0.441 29.278 29.700 0.031 0.000 1.574 312 E HN 0.471 nan 8.360 nan 0.000 0.451 313 R N 0.912 121.419 120.500 0.010 0.000 2.248 313 R HA 0.204 4.550 4.340 0.009 0.000 0.337 313 R C -2.590 173.707 176.300 -0.005 0.000 1.106 313 R CA -2.566 53.530 56.100 -0.005 0.000 0.959 313 R CB 0.009 30.297 30.300 -0.020 0.000 1.075 313 R HN -0.068 nan 8.270 nan 0.000 0.480 314 P HA 0.109 nan 4.420 nan 0.000 0.268 314 P C -0.878 176.408 177.300 -0.023 0.000 1.485 314 P CA 0.198 63.296 63.100 -0.003 0.000 1.102 314 P CB 0.051 31.752 31.700 0.002 0.000 1.501 315 K N 0.835 121.211 120.400 -0.040 0.000 6.027 315 K HA -0.017 4.308 4.320 0.009 0.000 1.036 315 K C -1.478 175.042 176.600 -0.133 0.000 1.096 315 K CA -0.477 55.764 56.287 -0.076 0.000 0.939 315 K CB -1.397 31.070 32.500 -0.055 0.000 2.856 315 K HN 0.216 nan 8.250 nan 0.000 0.276 316 T N 2.929 117.349 114.554 -0.222 0.000 2.867 316 T HA 0.268 4.623 4.350 0.009 0.000 0.297 316 T C 0.242 174.774 174.700 -0.279 0.000 0.989 316 T CA 0.267 62.153 62.100 -0.358 0.000 1.159 316 T CB 0.415 68.788 68.868 -0.826 0.000 0.928 316 T HN 0.663 nan 8.240 nan 0.000 0.538 317 S N 1.970 117.515 115.700 -0.257 0.000 2.745 317 S HA 0.490 4.966 4.470 0.009 0.000 0.283 317 S C -0.177 174.237 174.600 -0.310 0.000 1.170 317 S CA -0.997 57.054 58.200 -0.248 0.000 1.119 317 S CB 0.869 63.962 63.200 -0.178 0.000 1.035 317 S HN 0.780 nan 8.310 nan 0.000 0.483 318 V N 2.537 122.182 119.914 -0.449 0.000 2.785 318 V HA 0.667 4.792 4.120 0.009 0.000 0.300 318 V C -0.487 175.329 176.094 -0.463 0.000 1.062 318 V CA -0.154 61.794 62.300 -0.587 0.000 1.029 318 V CB 1.488 32.546 31.823 -1.275 0.000 1.024 318 V HN 0.966 nan 8.190 nan 0.000 0.477 319 N N 2.449 120.823 118.700 -0.544 0.000 2.853 319 N HA 0.522 5.268 4.740 0.009 0.000 0.258 319 N C -1.610 173.694 175.510 -0.343 0.000 1.444 319 N CA -0.472 52.279 53.050 -0.499 0.000 0.837 319 N CB 1.775 39.812 38.487 -0.749 0.000 1.489 319 N HN 0.570 nan 8.380 nan 0.000 0.529 320 L N 1.448 122.585 121.223 -0.144 0.000 2.399 320 L HA 0.432 4.777 4.340 0.009 0.000 0.266 320 L C 1.879 178.876 176.870 0.212 0.000 1.114 320 L CA -0.087 54.704 54.840 -0.082 0.000 0.804 320 L CB 0.260 42.241 42.059 -0.129 0.000 1.146 320 L HN 0.594 nan 8.230 nan 0.000 0.451 321 I N -1.352 119.357 120.570 0.231 0.000 2.928 321 I HA -0.046 4.129 4.170 0.009 0.000 0.266 321 I C 1.858 178.080 176.117 0.175 0.000 1.234 321 I CA 0.946 62.454 61.300 0.347 0.000 1.483 321 I CB -0.381 37.820 38.000 0.334 0.000 1.097 321 I HN 0.759 nan 8.210 nan 0.000 0.455 322 S N 1.256 117.014 115.700 0.097 0.000 2.603 322 S HA -0.041 4.434 4.470 0.009 0.000 0.220 322 S C 1.950 176.578 174.600 0.046 0.000 0.967 322 S CA 0.759 58.993 58.200 0.056 0.000 0.920 322 S CB -0.338 62.876 63.200 0.024 0.000 0.773 322 S HN 0.655 nan 8.310 nan 0.000 0.529 323 S N 0.818 116.557 115.700 0.066 0.000 2.404 323 S HA 0.170 4.645 4.470 0.009 0.000 0.223 323 S C 1.602 176.172 174.600 -0.050 0.000 1.040 323 S CA 0.172 58.390 58.200 0.031 0.000 0.957 323 S CB -0.613 62.620 63.200 0.055 0.000 0.826 323 S HN 0.387 nan 8.310 nan 0.000 0.491 324 L N -0.004 121.136 121.223 -0.138 0.000 2.341 324 L HA 0.377 4.722 4.340 0.009 0.000 0.214 324 L C -0.219 176.337 176.870 -0.522 0.000 1.115 324 L CA 0.426 54.974 54.840 -0.487 0.000 0.820 324 L CB -0.222 41.280 42.059 -0.928 0.000 0.944 324 L HN 0.446 nan 8.230 nan 0.000 0.452 325 W N 0.371 121.631 121.300 -0.067 0.000 2.554 325 W HA 0.354 5.020 4.660 0.009 0.000 0.324 325 W C -1.339 175.127 176.519 -0.089 0.000 1.018 325 W CA -2.173 55.106 57.345 -0.109 0.000 1.243 325 W CB 0.717 30.065 29.460 -0.188 0.000 1.345 325 W HN -0.112 nan 8.180 nan 0.000 0.441 326 P HA -0.166 nan 4.420 nan 0.000 0.208 326 P C 0.868 178.223 177.300 0.091 0.000 1.189 326 P CA 2.675 65.854 63.100 0.131 0.000 0.931 326 P CB 0.100 31.883 31.700 0.137 0.000 0.783 327 T N -2.558 112.058 114.554 0.104 0.000 3.092 327 T HA 0.373 4.728 4.350 0.009 0.000 0.258 327 T C 0.782 175.653 174.700 0.284 0.000 1.031 327 T CA -0.211 62.016 62.100 0.211 0.000 0.925 327 T CB -0.136 68.876 68.868 0.240 0.000 1.036 327 T HN -0.065 nan 8.240 nan 0.000 0.544 328 L N 2.559 123.735 121.223 -0.077 0.000 2.331 328 L HA 0.551 4.897 4.340 0.009 0.000 0.275 328 L C -2.059 174.598 176.870 -0.355 0.000 1.022 328 L CA -2.343 52.160 54.840 -0.561 0.000 0.812 328 L CB 1.644 43.306 42.059 -0.662 0.000 1.257 328 L HN -0.000 nan 8.230 nan 0.000 0.435 329 P HA 0.303 nan 4.420 nan 0.000 0.278 329 P C -1.140 176.073 177.300 -0.144 0.000 1.266 329 P CA -0.631 62.358 63.100 -0.184 0.000 0.807 329 P CB 0.968 32.592 31.700 -0.127 0.000 1.094 330 S N -1.635 114.037 115.700 -0.047 0.000 2.632 330 S HA 0.508 4.984 4.470 0.009 0.000 0.267 330 S C 1.139 175.750 174.600 0.019 0.000 1.276 330 S CA 0.117 58.321 58.200 0.006 0.000 0.998 330 S CB 0.282 63.493 63.200 0.020 0.000 0.953 330 S HN 0.995 nan 8.310 nan 0.000 0.547 331 G N -0.313 108.535 108.800 0.080 0.000 2.159 331 G HA2 -0.259 3.707 3.960 0.009 0.000 0.256 331 G HA3 -0.259 3.707 3.960 0.009 0.000 0.256 331 G C 0.125 175.065 174.900 0.067 0.000 0.977 331 G CA -0.262 44.898 45.100 0.098 0.000 0.652 331 G HN 1.004 nan 8.290 nan 0.000 0.531 332 I N 0.396 120.965 120.570 -0.002 0.000 2.750 332 I HA -0.266 3.910 4.170 0.009 0.000 0.126 332 I C 1.469 177.580 176.117 -0.009 0.000 0.884 332 I CA 1.937 63.191 61.300 -0.077 0.000 2.785 332 I CB 0.151 38.002 38.000 -0.249 0.000 0.570 332 I HN 0.582 nan 8.210 nan 0.000 0.352 333 E N 4.394 124.612 120.200 0.029 0.000 2.307 333 E HA 0.431 4.786 4.350 0.009 0.000 0.195 333 E C 0.485 177.135 176.600 0.082 0.000 0.975 333 E CA 0.627 57.077 56.400 0.082 0.000 0.878 333 E CB 0.381 30.148 29.700 0.113 0.000 0.845 333 E HN 0.715 nan 8.360 nan 0.000 0.488 334 A N 0.723 123.584 122.820 0.068 0.000 2.604 334 A HA 0.789 5.114 4.320 0.009 0.000 0.295 334 A C -1.671 175.935 177.584 0.037 0.000 1.067 334 A CA -0.214 51.852 52.037 0.048 0.000 0.683 334 A CB 1.806 20.817 19.000 0.018 0.000 1.281 334 A HN 0.091 nan 8.150 nan 0.000 0.407 335 A N 0.369 123.202 122.820 0.022 0.000 2.589 335 A HA 0.867 5.193 4.320 0.009 0.000 0.296 335 A C -1.014 176.670 177.584 0.167 0.000 1.062 335 A CA -0.097 51.969 52.037 0.049 0.000 0.686 335 A CB 0.665 19.584 19.000 -0.135 0.000 1.282 335 A HN 2.231 nan 8.150 nan 0.000 0.404 336 Y N -0.450 119.915 120.300 0.109 0.000 2.974 336 Y HA 0.886 5.441 4.550 0.008 0.000 0.310 336 Y C -0.525 175.473 175.900 0.163 0.000 1.551 336 Y CA -0.496 57.671 58.100 0.111 0.000 1.084 336 Y CB 0.751 39.242 38.460 0.053 0.000 1.446 336 Y HN 0.937 nan 8.280 nan 0.000 0.472 337 E N 0.272 120.749 120.200 0.462 0.000 2.412 337 E HA 0.653 5.008 4.350 0.009 0.000 0.279 337 E C -1.979 174.840 176.600 0.364 0.000 0.984 337 E CA -0.955 55.634 56.400 0.316 0.000 0.788 337 E CB 2.442 32.269 29.700 0.211 0.000 1.277 337 E HN 0.663 nan 8.360 nan 0.000 0.455 338 I N 2.683 123.381 120.570 0.213 0.000 2.796 338 I HA 0.156 4.332 4.170 0.009 0.000 0.279 338 I C 1.118 177.341 176.117 0.176 0.000 1.289 338 I CA -0.595 60.771 61.300 0.110 0.000 1.021 338 I CB 1.154 39.033 38.000 -0.202 0.000 1.414 338 I HN 0.799 nan 8.210 nan 0.000 0.562 339 E N 4.082 124.417 120.200 0.224 0.000 2.253 339 E HA -0.281 4.074 4.350 0.009 0.000 0.202 339 E C 1.440 178.139 176.600 0.164 0.000 1.014 339 E CA 2.094 58.604 56.400 0.185 0.000 0.823 339 E CB 0.237 30.052 29.700 0.191 0.000 0.736 339 E HN 0.683 nan 8.360 nan 0.000 0.478 340 A N 0.792 123.724 122.820 0.186 0.000 2.268 340 A HA 0.109 4.435 4.320 0.009 0.000 0.221 340 A C 1.018 178.689 177.584 0.145 0.000 1.287 340 A CA 0.193 52.333 52.037 0.172 0.000 0.902 340 A CB -0.313 18.816 19.000 0.216 0.000 0.877 340 A HN 0.326 nan 8.150 nan 0.000 0.487 341 R N -1.673 118.902 120.500 0.124 0.000 2.402 341 R HA 0.066 4.411 4.340 0.009 0.000 0.248 341 R C -0.430 175.916 176.300 0.076 0.000 0.657 341 R CA -0.283 55.879 56.100 0.103 0.000 0.883 341 R CB -0.328 30.042 30.300 0.118 0.000 1.556 341 R HN 0.216 nan 8.270 nan 0.000 0.499 342 N N 2.631 121.379 118.700 0.080 0.000 2.714 342 N HA -0.184 4.562 4.740 0.009 0.000 0.253 342 N C -1.211 174.311 175.510 0.019 0.000 1.024 342 N CA 1.255 54.342 53.050 0.061 0.000 0.726 342 N CB -0.913 37.607 38.487 0.056 0.000 0.908 342 N HN 0.542 nan 8.380 nan 0.000 0.542 343 Q N -0.818 119.000 119.800 0.030 0.000 2.325 343 Q HA 0.610 4.955 4.340 0.009 0.000 0.270 343 Q C -0.516 175.454 176.000 -0.050 0.000 1.020 343 Q CA -0.855 54.914 55.803 -0.058 0.000 0.785 343 Q CB 2.237 30.975 28.738 0.000 0.000 1.259 343 Q HN 0.037 nan 8.270 nan 0.000 0.452 344 V N 2.722 122.502 119.914 -0.224 0.000 2.532 344 V HA 0.462 4.587 4.120 0.009 0.000 0.295 344 V C -0.716 175.137 176.094 -0.402 0.000 1.041 344 V CA -0.499 61.659 62.300 -0.238 0.000 0.926 344 V CB 0.683 32.316 31.823 -0.317 0.000 0.992 344 V HN 0.589 nan 8.190 nan 0.000 0.457 345 F N 4.457 124.138 119.950 -0.449 0.000 2.427 345 F HA 0.560 5.092 4.527 0.008 0.000 0.348 345 F C -0.405 175.293 175.800 -0.170 0.000 1.125 345 F CA -0.747 57.020 58.000 -0.388 0.000 0.989 345 F CB 1.594 40.248 39.000 -0.577 0.000 1.165 345 F HN 0.149 nan 8.300 nan 0.000 0.442 346 L N 4.806 125.981 121.223 -0.080 0.000 2.272 346 L HA 0.442 4.788 4.340 0.009 0.000 0.289 346 L C -0.932 175.984 176.870 0.076 0.000 1.032 346 L CA -0.831 53.944 54.840 -0.108 0.000 0.810 346 L CB 0.490 42.300 42.059 -0.415 0.000 1.205 346 L HN 0.347 nan 8.230 nan 0.000 0.422 347 F N 3.608 123.578 119.950 0.032 0.000 2.477 347 F HA 0.596 5.128 4.527 0.008 0.000 0.335 347 F C 0.221 176.073 175.800 0.087 0.000 1.130 347 F CA -0.681 57.416 58.000 0.161 0.000 0.948 347 F CB 1.696 40.783 39.000 0.145 0.000 1.154 347 F HN 0.330 nan 8.300 nan 0.000 0.439 348 K N 3.402 123.971 120.400 0.282 0.000 2.523 348 K HA 0.415 4.740 4.320 0.009 0.000 0.257 348 K C -0.940 175.774 176.600 0.190 0.000 0.932 348 K CA -0.466 55.937 56.287 0.193 0.000 0.812 348 K CB 1.642 34.192 32.500 0.084 0.000 1.326 348 K HN 0.634 nan 8.250 nan 0.000 0.433 349 D N 1.405 121.882 120.400 0.129 0.000 3.395 349 D HA -0.238 4.408 4.640 0.009 0.000 0.238 349 D C -0.026 176.306 176.300 0.054 0.000 1.741 349 D CA 1.500 55.551 54.000 0.086 0.000 1.135 349 D CB -0.266 40.589 40.800 0.091 0.000 0.767 349 D HN 0.888 nan 8.370 nan 0.000 0.934 350 D N 0.756 121.160 120.400 0.007 0.000 2.363 350 D HA 0.031 4.677 4.640 0.009 0.000 0.226 350 D C -0.041 176.201 176.300 -0.096 0.000 1.020 350 D CA 0.938 54.890 54.000 -0.081 0.000 0.892 350 D CB 0.163 40.929 40.800 -0.057 0.000 0.900 350 D HN 0.123 nan 8.370 nan 0.000 0.531 351 K N -0.287 120.097 120.400 -0.026 0.000 2.328 351 K HA 0.391 4.716 4.320 0.009 0.000 0.246 351 K C -0.910 175.710 176.600 0.033 0.000 0.955 351 K CA -1.096 55.122 56.287 -0.115 0.000 0.817 351 K CB 2.131 34.471 32.500 -0.267 0.000 1.208 351 K HN 0.031 nan 8.250 nan 0.000 0.432 352 Y N -1.752 118.367 120.300 -0.301 0.000 2.605 352 Y HA 0.621 5.176 4.550 0.008 0.000 0.343 352 Y C -1.631 174.147 175.900 -0.203 0.000 1.036 352 Y CA -1.095 56.845 58.100 -0.266 0.000 1.065 352 Y CB 1.672 39.652 38.460 -0.801 0.000 1.288 352 Y HN 0.534 nan 8.280 nan 0.000 0.481 353 W N 4.193 125.293 121.300 -0.333 0.000 2.715 353 W HA 0.531 5.196 4.660 0.007 0.000 0.331 353 W C -1.549 174.511 176.519 -0.766 0.000 1.031 353 W CA -0.844 56.191 57.345 -0.517 0.000 1.237 353 W CB 2.403 31.611 29.460 -0.420 0.000 1.378 353 W HN 0.490 nan 8.180 nan 0.000 0.454 354 L N 3.484 124.040 121.223 -1.112 0.000 2.421 354 L HA 0.559 4.904 4.340 0.009 0.000 0.263 354 L C -0.130 176.235 176.870 -0.841 0.000 1.122 354 L CA -0.297 53.767 54.840 -1.294 0.000 0.804 354 L CB 1.106 42.130 42.059 -1.725 0.000 1.150 354 L HN 0.257 nan 8.230 nan 0.000 0.457 355 I N 0.353 120.486 120.570 -0.729 0.000 2.894 355 I HA 0.495 4.670 4.170 0.009 0.000 0.302 355 I C -0.908 175.022 176.117 -0.312 0.000 1.188 355 I CA -0.106 60.887 61.300 -0.511 0.000 1.014 355 I CB 2.435 40.026 38.000 -0.681 0.000 1.242 355 I HN 0.471 nan 8.210 nan 0.000 0.430 356 S N 2.960 118.570 115.700 -0.151 0.000 2.543 356 S HA 0.435 4.910 4.470 0.009 0.000 0.271 356 S C -0.389 174.224 174.600 0.022 0.000 1.148 356 S CA -0.512 57.653 58.200 -0.059 0.000 0.914 356 S CB 0.864 64.043 63.200 -0.036 0.000 1.096 356 S HN 0.771 nan 8.310 nan 0.000 0.471 357 N N 1.818 120.551 118.700 0.054 0.000 2.678 357 N HA -0.229 4.517 4.740 0.009 0.000 0.249 357 N C 0.075 175.656 175.510 0.118 0.000 1.119 357 N CA 0.743 53.841 53.050 0.080 0.000 0.718 357 N CB -1.545 36.976 38.487 0.056 0.000 1.060 357 N HN 1.470 nan 8.380 nan 0.000 0.552 358 L N -3.399 117.958 121.223 0.222 0.000 3.664 358 L HA -0.233 4.113 4.340 0.009 0.000 0.560 358 L C -1.116 175.968 176.870 0.358 0.000 1.285 358 L CA 1.354 56.466 54.840 0.453 0.000 0.864 358 L CB -0.943 41.195 42.059 0.131 0.000 1.512 358 L HN 0.249 nan 8.230 nan 0.000 0.853 359 R N 1.211 121.836 120.500 0.209 0.000 2.792 359 R HA 0.309 4.654 4.340 0.009 0.000 0.285 359 R C -2.572 173.727 176.300 -0.001 0.000 1.207 359 R CA -1.350 54.812 56.100 0.104 0.000 1.091 359 R CB 1.144 31.485 30.300 0.070 0.000 1.263 359 R HN 0.011 nan 8.270 nan 0.000 0.403 360 P HA -0.094 nan 4.420 nan 0.000 0.191 360 P C -0.219 177.103 177.300 0.037 0.000 1.337 360 P CA 0.508 63.581 63.100 -0.046 0.000 0.945 360 P CB -0.250 31.471 31.700 0.035 0.000 1.664 361 E N 1.353 121.549 120.200 -0.007 0.000 3.188 361 E HA -0.188 4.168 4.350 0.009 0.000 0.303 361 E C -1.583 175.136 176.600 0.199 0.000 0.930 361 E CA -0.459 55.994 56.400 0.089 0.000 1.002 361 E CB -0.288 29.445 29.700 0.055 0.000 1.040 361 E HN 0.261 nan 8.360 nan 0.000 0.486 362 P HA -0.250 nan 4.420 nan 0.000 0.214 362 P C -0.481 176.662 177.300 -0.262 0.000 0.970 362 P CA 1.230 64.300 63.100 -0.051 0.000 1.047 362 P CB -0.090 31.581 31.700 -0.049 0.000 1.015 363 N N -0.633 117.845 118.700 -0.370 0.000 2.902 363 N HA -0.115 4.630 4.740 0.009 0.000 0.158 363 N C -0.511 174.473 175.510 -0.878 0.000 1.215 363 N CA 0.108 52.728 53.050 -0.716 0.000 1.567 363 N CB -0.705 37.226 38.487 -0.928 0.000 1.050 363 N HN 0.231 nan 8.380 nan 0.000 0.671 364 Y N 2.010 122.101 120.300 -0.349 0.000 2.392 364 Y HA 0.593 5.148 4.550 0.008 0.000 0.323 364 Y C -1.445 174.025 175.900 -0.717 0.000 1.291 364 Y CA -1.273 56.469 58.100 -0.596 0.000 1.345 364 Y CB -0.175 37.881 38.460 -0.673 0.000 1.320 364 Y HN -0.034 nan 8.280 nan 0.000 0.518 365 P HA 0.442 nan 4.420 nan 0.000 0.293 365 P C -1.232 175.587 177.300 -0.803 0.000 1.304 365 P CA -0.579 61.728 63.100 -1.322 0.000 0.767 365 P CB 1.482 31.913 31.700 -2.114 0.000 1.247 366 K N -2.018 117.907 120.400 -0.791 0.000 2.614 366 K HA 0.421 4.747 4.320 0.009 0.000 0.293 366 K C -0.773 175.557 176.600 -0.449 0.000 1.045 366 K CA -0.652 55.283 56.287 -0.586 0.000 0.880 366 K CB 1.563 33.688 32.500 -0.623 0.000 1.552 366 K HN 0.357 nan 8.250 nan 0.000 0.404 367 S N 0.582 116.135 115.700 -0.245 0.000 2.652 367 S HA 0.325 4.801 4.470 0.009 0.000 0.270 367 S C 0.522 175.164 174.600 0.069 0.000 1.243 367 S CA -0.670 57.462 58.200 -0.113 0.000 0.999 367 S CB 0.326 63.500 63.200 -0.044 0.000 0.973 367 S HN 0.492 nan 8.310 nan 0.000 0.544 368 I N 1.237 121.804 120.570 -0.006 0.000 3.731 368 I HA 0.391 4.566 4.170 0.009 0.000 0.316 368 I C 0.349 176.488 176.117 0.037 0.000 1.395 368 I CA 0.717 62.035 61.300 0.028 0.000 1.294 368 I CB -0.637 37.297 38.000 -0.111 0.000 1.238 368 I HN 0.709 nan 8.210 nan 0.000 0.437 369 H N -0.352 118.834 119.070 0.194 0.000 3.672 369 H HA 0.057 4.618 4.556 0.008 0.000 0.244 369 H C 1.516 176.898 175.328 0.090 0.000 1.046 369 H CA 0.427 56.573 56.048 0.163 0.000 1.111 369 H CB 0.425 30.228 29.762 0.068 0.000 1.280 369 H HN 0.484 nan 8.280 nan 0.000 0.754 370 S N 0.676 116.489 115.700 0.188 0.000 3.400 370 S HA -0.171 4.304 4.470 0.009 0.000 0.222 370 S C 0.478 175.158 174.600 0.133 0.000 0.914 370 S CA 0.796 59.063 58.200 0.112 0.000 1.190 370 S CB -1.168 62.062 63.200 0.050 0.000 1.268 370 S HN 0.557 nan 8.310 nan 0.000 0.479 371 F N -0.638 119.295 119.950 -0.028 0.000 2.460 371 F HA 0.365 4.897 4.527 0.008 0.000 0.386 371 F C 0.561 176.121 175.800 -0.400 0.000 0.812 371 F CA -0.033 57.809 58.000 -0.264 0.000 0.961 371 F CB 0.133 38.931 39.000 -0.337 0.000 1.034 371 F HN 0.647 nan 8.300 nan 0.000 0.620 372 G N 2.117 110.813 108.800 -0.172 0.000 3.101 372 G HA2 0.259 4.224 3.960 0.009 0.000 0.672 372 G HA3 0.259 4.224 3.960 0.009 0.000 0.672 372 G C -1.474 172.960 174.900 -0.777 0.000 1.331 372 G CA -0.552 44.389 45.100 -0.267 0.000 0.925 372 G HN 0.181 nan 8.290 nan 0.000 0.596 373 F N 1.298 121.084 119.950 -0.274 0.000 2.978 373 F HA 0.745 5.278 4.527 0.011 0.000 0.324 373 F C -2.178 173.400 175.800 -0.370 0.000 1.157 373 F CA -0.796 56.889 58.000 -0.525 0.000 0.879 373 F CB 1.569 40.366 39.000 -0.338 0.000 1.364 373 F HN 0.542 nan 8.300 nan 0.000 0.465 374 P HA 0.385 nan 4.420 nan 0.000 0.285 374 P C -0.781 176.326 177.300 -0.320 0.000 1.285 374 P CA -0.444 62.489 63.100 -0.278 0.000 0.854 374 P CB 1.296 32.773 31.700 -0.372 0.000 1.180 375 N N -0.685 117.798 118.700 -0.362 0.000 2.588 375 N HA -0.094 4.652 4.740 0.009 0.000 0.190 375 N C 0.937 176.612 175.510 0.275 0.000 1.094 375 N CA 0.731 53.706 53.050 -0.125 0.000 0.921 375 N CB -0.603 37.850 38.487 -0.056 0.000 0.959 375 N HN 0.290 nan 8.380 nan 0.000 0.448 376 F N 0.378 120.324 119.950 -0.006 0.000 2.604 376 F HA 0.061 4.599 4.527 0.019 0.000 0.298 376 F C 0.657 176.508 175.800 0.085 0.000 1.131 376 F CA -0.044 57.989 58.000 0.055 0.000 1.457 376 F CB -0.382 38.668 39.000 0.084 0.000 1.095 376 F HN -0.203 nan 8.300 nan 0.000 0.574 377 V N 0.775 120.864 119.914 0.292 0.000 2.313 377 V HA 0.196 4.322 4.120 0.009 0.000 0.278 377 V C 0.771 176.945 176.094 0.133 0.000 1.017 377 V CA -0.795 61.615 62.300 0.183 0.000 0.823 377 V CB 1.373 33.221 31.823 0.041 0.000 1.010 377 V HN 0.040 nan 8.190 nan 0.000 0.443 378 K N 3.096 123.547 120.400 0.084 0.000 2.387 378 K HA 0.348 4.673 4.320 0.009 0.000 0.198 378 K C -0.102 176.489 176.600 -0.016 0.000 1.022 378 K CA 0.136 56.452 56.287 0.048 0.000 1.128 378 K CB 0.313 32.857 32.500 0.074 0.000 0.853 378 K HN 0.527 nan 8.250 nan 0.000 0.523 379 K N 0.791 121.155 120.400 -0.059 0.000 2.768 379 K HA 0.171 4.496 4.320 0.009 0.000 0.283 379 K C -1.663 174.926 176.600 -0.017 0.000 1.078 379 K CA -0.569 55.710 56.287 -0.013 0.000 0.920 379 K CB 1.139 33.667 32.500 0.046 0.000 1.390 379 K HN -0.137 nan 8.250 nan 0.000 0.389 380 I N 2.604 123.192 120.570 0.030 0.000 2.412 380 I HA 0.195 4.370 4.170 0.009 0.000 0.296 380 I C 0.650 176.839 176.117 0.119 0.000 0.987 380 I CA -0.243 61.085 61.300 0.047 0.000 1.180 380 I CB 1.451 39.447 38.000 -0.008 0.000 1.340 380 I HN 0.637 nan 8.210 nan 0.000 0.455 381 D N 3.758 124.262 120.400 0.174 0.000 2.379 381 D HA 0.270 4.916 4.640 0.009 0.000 0.218 381 D C 0.575 176.970 176.300 0.158 0.000 1.006 381 D CA 0.539 54.639 54.000 0.167 0.000 0.893 381 D CB 0.888 41.794 40.800 0.176 0.000 1.019 381 D HN 0.537 nan 8.370 nan 0.000 0.503 382 A N -0.027 122.917 122.820 0.208 0.000 2.572 382 A HA 0.797 5.123 4.320 0.009 0.000 0.295 382 A C -1.577 176.160 177.584 0.255 0.000 1.072 382 A CA -0.258 51.881 52.037 0.170 0.000 0.691 382 A CB 2.139 21.165 19.000 0.044 0.000 1.291 382 A HN 0.160 nan 8.150 nan 0.000 0.404 383 A N -0.199 122.717 122.820 0.160 0.000 2.577 383 A HA 0.767 5.092 4.320 0.009 0.000 0.297 383 A C -1.598 176.034 177.584 0.079 0.000 1.060 383 A CA -0.043 52.021 52.037 0.045 0.000 0.697 383 A CB 1.289 20.226 19.000 -0.105 0.000 1.281 383 A HN 2.318 nan 8.150 nan 0.000 0.402 384 V N 2.659 122.564 119.914 -0.015 0.000 2.752 384 V HA 0.684 4.810 4.120 0.009 0.000 0.302 384 V C -1.980 174.158 176.094 0.074 0.000 1.133 384 V CA -0.565 61.811 62.300 0.127 0.000 0.919 384 V CB 1.548 33.511 31.823 0.233 0.000 1.026 384 V HN 1.346 nan 8.190 nan 0.000 0.429 385 F N 6.627 126.514 119.950 -0.104 0.000 2.408 385 F HA 0.663 5.196 4.527 0.009 0.000 0.344 385 F C 0.033 175.740 175.800 -0.155 0.000 1.112 385 F CA -0.508 57.357 58.000 -0.225 0.000 1.096 385 F CB 1.435 40.264 39.000 -0.285 0.000 1.129 385 F HN 0.673 nan 8.300 nan 0.000 0.486 386 N N 8.249 126.436 118.700 -0.855 0.000 2.621 386 N HA 0.376 5.122 4.740 0.009 0.000 0.237 386 N C -2.168 172.686 175.510 -1.093 0.000 0.997 386 N CA -2.588 49.984 53.050 -0.796 0.000 0.918 386 N CB 1.267 39.635 38.487 -0.198 0.000 1.122 386 N HN 0.289 nan 8.380 nan 0.000 0.510 387 P HA -0.155 nan 4.420 nan 0.000 0.220 387 P C 1.261 178.474 177.300 -0.146 0.000 1.148 387 P CA 0.606 63.311 63.100 -0.660 0.000 0.803 387 P CB 0.436 31.887 31.700 -0.414 0.000 0.782 388 R N -0.322 120.115 120.500 -0.106 0.000 2.153 388 R HA -0.190 4.156 4.340 0.009 0.000 0.252 388 R C 1.733 178.150 176.300 0.195 0.000 1.158 388 R CA 2.001 58.143 56.100 0.070 0.000 0.975 388 R CB -0.501 29.821 30.300 0.037 0.000 0.871 388 R HN 0.347 nan 8.270 nan 0.000 0.450 389 F N -4.128 115.792 119.950 -0.050 0.000 2.975 389 F HA 0.215 4.747 4.527 0.008 0.000 0.366 389 F C -0.748 175.108 175.800 0.093 0.000 1.071 389 F CA -0.841 57.168 58.000 0.016 0.000 1.102 389 F CB 0.057 39.054 39.000 -0.004 0.000 1.176 389 F HN 0.037 nan 8.300 nan 0.000 0.545 390 Y N 2.109 122.357 120.300 -0.086 0.000 3.081 390 Y HA -0.175 4.380 4.550 0.009 0.000 0.167 390 Y C -0.326 175.524 175.900 -0.083 0.000 1.809 390 Y CA 0.277 58.340 58.100 -0.062 0.000 1.121 390 Y CB -0.820 37.645 38.460 0.008 0.000 1.518 390 Y HN 0.360 nan 8.280 nan 0.000 0.409 391 R N 0.115 120.555 120.500 -0.099 0.000 2.739 391 R HA 0.668 5.013 4.340 0.009 0.000 0.271 391 R C -0.807 175.500 176.300 0.013 0.000 1.010 391 R CA -0.888 55.135 56.100 -0.128 0.000 0.897 391 R CB 2.221 32.247 30.300 -0.457 0.000 1.236 391 R HN 0.086 nan 8.270 nan 0.000 0.466 392 T N 1.537 115.973 114.554 -0.197 0.000 2.829 392 T HA 0.406 4.762 4.350 0.009 0.000 0.280 392 T C -1.157 173.170 174.700 -0.622 0.000 0.999 392 T CA -0.369 61.470 62.100 -0.435 0.000 0.983 392 T CB 0.648 68.936 68.868 -0.966 0.000 0.968 392 T HN 0.258 nan 8.240 nan 0.000 0.446 393 Y N 2.487 122.486 120.300 -0.501 0.000 2.404 393 Y HA 0.457 5.012 4.550 0.008 0.000 0.344 393 Y C -0.300 175.249 175.900 -0.585 0.000 0.970 393 Y CA -0.909 56.935 58.100 -0.426 0.000 1.180 393 Y CB 0.239 38.562 38.460 -0.229 0.000 1.138 393 Y HN 0.513 nan 8.280 nan 0.000 0.510 394 F N 3.786 123.663 119.950 -0.121 0.000 2.394 394 F HA 0.426 4.958 4.527 0.009 0.000 0.340 394 F C -0.646 175.138 175.800 -0.027 0.000 1.105 394 F CA -1.019 56.972 58.000 -0.015 0.000 1.124 394 F CB 0.522 39.571 39.000 0.082 0.000 1.145 394 F HN 0.244 nan 8.300 nan 0.000 0.505 395 F N 2.476 122.667 119.950 0.402 0.000 2.445 395 F HA 0.489 5.021 4.527 0.007 0.000 0.348 395 F C -0.611 175.358 175.800 0.282 0.000 1.125 395 F CA -1.207 56.987 58.000 0.323 0.000 0.983 395 F CB 1.523 40.624 39.000 0.168 0.000 1.198 395 F HN 0.126 nan 8.300 nan 0.000 0.436 396 V N 1.347 121.544 119.914 0.471 0.000 2.364 396 V HA 0.316 4.441 4.120 0.009 0.000 0.272 396 V C 0.435 176.704 176.094 0.293 0.000 1.036 396 V CA -1.041 61.471 62.300 0.352 0.000 0.880 396 V CB 0.675 32.718 31.823 0.367 0.000 0.991 396 V HN 0.650 nan 8.190 nan 0.000 0.460 397 D N 3.963 124.492 120.400 0.216 0.000 2.587 397 D HA -0.340 4.306 4.640 0.009 0.000 0.487 397 D C 1.629 178.065 176.300 0.226 0.000 0.974 397 D CA 2.749 56.864 54.000 0.192 0.000 1.412 397 D CB -0.393 40.495 40.800 0.145 0.000 1.100 397 D HN 0.751 nan 8.370 nan 0.000 0.439 398 N N 0.262 119.081 118.700 0.199 0.000 2.309 398 N HA -0.056 4.690 4.740 0.009 0.000 0.182 398 N C -0.001 175.636 175.510 0.211 0.000 1.018 398 N CA 1.009 54.160 53.050 0.170 0.000 0.876 398 N CB 0.301 38.866 38.487 0.130 0.000 0.972 398 N HN 0.332 nan 8.380 nan 0.000 0.434 399 Q N -1.868 118.088 119.800 0.261 0.000 2.553 399 Q HA 0.327 4.672 4.340 0.009 0.000 0.293 399 Q C -1.409 174.774 176.000 0.306 0.000 1.038 399 Q CA -0.977 54.966 55.803 0.233 0.000 0.777 399 Q CB 2.204 31.002 28.738 0.100 0.000 1.487 399 Q HN 0.248 nan 8.270 nan 0.000 0.426 400 Y N -2.216 118.059 120.300 -0.042 0.000 2.698 400 Y HA 0.866 5.421 4.550 0.008 0.000 0.332 400 Y C -1.729 174.051 175.900 -0.199 0.000 1.119 400 Y CA -1.098 56.907 58.100 -0.158 0.000 1.109 400 Y CB 1.449 39.542 38.460 -0.611 0.000 1.308 400 Y HN 0.639 nan 8.280 nan 0.000 0.499 401 W N 0.384 121.646 121.300 -0.065 0.000 3.217 401 W HA 0.686 5.350 4.660 0.006 0.000 0.323 401 W C -1.078 175.147 176.519 -0.489 0.000 1.216 401 W CA -0.871 56.324 57.345 -0.251 0.000 1.194 401 W CB 2.249 31.699 29.460 -0.017 0.000 1.397 401 W HN 0.604 nan 8.180 nan 0.000 0.537 402 R N 2.071 122.169 120.500 -0.670 0.000 2.561 402 R HA 0.495 4.840 4.340 0.009 0.000 0.297 402 R C -1.899 174.185 176.300 -0.360 0.000 0.969 402 R CA -0.923 54.747 56.100 -0.716 0.000 0.879 402 R CB 1.706 31.317 30.300 -1.148 0.000 1.178 402 R HN 0.613 nan 8.270 nan 0.000 0.445 403 Y N 2.659 122.719 120.300 -0.399 0.000 2.341 403 Y HA 0.237 4.792 4.550 0.009 0.000 0.338 403 Y C -0.864 174.898 175.900 -0.230 0.000 0.965 403 Y CA -1.065 56.881 58.100 -0.257 0.000 1.108 403 Y CB 1.480 39.809 38.460 -0.217 0.000 1.180 403 Y HN 0.610 nan 8.280 nan 0.000 0.458 404 D N 4.693 124.689 120.400 -0.675 0.000 2.336 404 D HA 0.075 4.721 4.640 0.009 0.000 0.249 404 D C 0.662 176.681 176.300 -0.468 0.000 1.213 404 D CA 0.259 53.979 54.000 -0.466 0.000 0.870 404 D CB 0.952 41.534 40.800 -0.364 0.000 1.076 404 D HN 0.630 nan 8.370 nan 0.000 0.483 405 E N 3.054 123.189 120.200 -0.108 0.000 2.204 405 E HA -0.105 4.250 4.350 0.009 0.000 0.194 405 E C 1.305 177.984 176.600 0.132 0.000 0.989 405 E CA 0.610 57.050 56.400 0.066 0.000 0.824 405 E CB 0.167 29.902 29.700 0.058 0.000 0.756 405 E HN 0.513 nan 8.360 nan 0.000 0.477 406 R N -0.209 120.373 120.500 0.136 0.000 2.317 406 R HA 0.096 4.441 4.340 0.009 0.000 0.208 406 R C 1.494 177.787 176.300 -0.011 0.000 0.914 406 R CA 0.216 56.370 56.100 0.090 0.000 1.060 406 R CB 0.380 30.657 30.300 -0.039 0.000 1.015 406 R HN -0.178 nan 8.270 nan 0.000 0.498 407 R N -0.579 119.875 120.500 -0.077 0.000 2.513 407 R HA 0.208 4.553 4.340 0.009 0.000 0.245 407 R C -0.525 175.711 176.300 -0.106 0.000 0.908 407 R CA 0.146 56.191 56.100 -0.092 0.000 1.023 407 R CB 0.675 30.902 30.300 -0.123 0.000 1.338 407 R HN 0.021 nan 8.270 nan 0.000 0.575 408 Q N 0.410 120.086 119.800 -0.207 0.000 2.430 408 Q HA -0.145 4.201 4.340 0.009 0.000 0.307 408 Q C -1.144 174.742 176.000 -0.191 0.000 1.434 408 Q CA 0.701 56.424 55.803 -0.134 0.000 0.762 408 Q CB -0.770 28.057 28.738 0.148 0.000 1.093 408 Q HN 0.132 nan 8.270 nan 0.000 0.370 409 M N 1.191 120.421 119.600 -0.618 0.000 2.331 409 M HA 0.248 4.734 4.480 0.009 0.000 0.228 409 M C -0.506 175.605 176.300 -0.316 0.000 0.986 409 M CA -0.513 54.625 55.300 -0.270 0.000 0.972 409 M CB 1.542 34.015 32.600 -0.211 0.000 2.359 409 M HN 0.190 nan 8.290 nan 0.000 0.459 410 M N 1.479 121.044 119.600 -0.057 0.000 2.235 410 M HA 0.030 4.516 4.480 0.009 0.000 0.316 410 M C 0.268 176.560 176.300 -0.014 0.000 1.035 410 M CA 0.812 56.115 55.300 0.004 0.000 1.084 410 M CB -0.561 32.140 32.600 0.168 0.000 1.529 410 M HN 0.460 nan 8.290 nan 0.000 0.440 411 D N 2.238 122.647 120.400 0.015 0.000 2.433 411 D HA 0.467 5.112 4.640 0.009 0.000 0.255 411 D C -2.110 174.278 176.300 0.147 0.000 1.226 411 D CA -0.803 53.218 54.000 0.035 0.000 1.015 411 D CB 0.105 40.931 40.800 0.043 0.000 1.091 411 D HN 0.321 nan 8.370 nan 0.000 0.527 412 P HA 0.259 nan 4.420 nan 0.000 0.274 412 P C -0.145 177.124 177.300 -0.052 0.000 1.237 412 P CA -0.299 62.823 63.100 0.037 0.000 0.793 412 P CB 0.501 32.195 31.700 -0.009 0.000 0.977 413 G N 0.618 109.338 108.800 -0.133 0.000 2.370 413 G HA2 -0.276 3.689 3.960 0.009 0.000 0.295 413 G HA3 -0.276 3.689 3.960 0.009 0.000 0.295 413 G C -0.070 174.415 174.900 -0.691 0.000 1.045 413 G CA -0.163 44.732 45.100 -0.343 0.000 1.199 413 G HN 0.550 nan 8.290 nan 0.000 0.513 414 Y N -0.519 119.598 120.300 -0.305 0.000 2.481 414 Y HA 0.219 4.774 4.550 0.008 0.000 0.247 414 Y C -1.398 173.612 175.900 -1.484 0.000 1.151 414 Y CA -0.577 57.115 58.100 -0.681 0.000 1.238 414 Y CB 0.917 39.129 38.460 -0.414 0.000 1.179 414 Y HN 0.408 nan 8.280 nan 0.000 0.524 415 P HA 0.344 nan 4.420 nan 0.000 0.297 415 P C -0.443 176.431 177.300 -0.710 0.000 1.307 415 P CA -0.340 61.942 63.100 -1.362 0.000 0.773 415 P CB 1.762 33.014 31.700 -0.746 0.000 1.265 416 K N -1.512 118.551 120.400 -0.562 0.000 2.128 416 K HA 0.624 4.949 4.320 0.009 0.000 0.254 416 K C -1.729 174.781 176.600 -0.151 0.000 0.872 416 K CA -0.682 55.365 56.287 -0.400 0.000 0.733 416 K CB 0.559 32.723 32.500 -0.559 0.000 1.521 416 K HN 0.087 nan 8.250 nan 0.000 0.406 417 L N 2.464 123.702 121.223 0.026 0.000 2.415 417 L HA 0.403 4.749 4.340 0.009 0.000 0.268 417 L C 0.470 177.535 176.870 0.326 0.000 0.984 417 L CA 0.079 55.007 54.840 0.147 0.000 0.853 417 L CB 1.256 43.361 42.059 0.077 0.000 1.215 417 L HN 0.682 nan 8.230 nan 0.000 0.419 418 I N 1.246 122.031 120.570 0.358 0.000 2.315 418 I HA -0.275 3.901 4.170 0.009 0.000 0.251 418 I C 1.390 177.640 176.117 0.222 0.000 1.125 418 I CA 1.927 63.446 61.300 0.365 0.000 1.392 418 I CB -0.332 37.808 38.000 0.233 0.000 1.065 418 I HN 0.739 nan 8.210 nan 0.000 0.424 419 T N -1.462 113.167 114.554 0.125 0.000 3.031 419 T HA -0.016 4.339 4.350 0.009 0.000 0.254 419 T C 1.865 176.595 174.700 0.050 0.000 1.060 419 T CA 0.059 62.185 62.100 0.042 0.000 1.135 419 T CB -0.068 68.806 68.868 0.009 0.000 0.896 419 T HN 0.099 nan 8.240 nan 0.000 0.472 420 K N 1.426 121.872 120.400 0.077 0.000 2.281 420 K HA -0.029 4.296 4.320 0.009 0.000 0.203 420 K C 1.465 178.110 176.600 0.076 0.000 1.046 420 K CA 0.831 57.156 56.287 0.064 0.000 0.938 420 K CB -0.075 32.462 32.500 0.062 0.000 0.737 420 K HN 0.240 nan 8.250 nan 0.000 0.458 421 N N -1.140 117.643 118.700 0.138 0.000 2.360 421 N HA 0.049 4.794 4.740 0.009 0.000 0.211 421 N C -0.893 174.537 175.510 -0.134 0.000 1.147 421 N CA 0.037 53.145 53.050 0.097 0.000 0.866 421 N CB 0.728 39.410 38.487 0.325 0.000 1.206 421 N HN -0.110 nan 8.380 nan 0.000 0.478 422 F N 1.954 121.871 119.950 -0.055 0.000 2.366 422 F HA 0.391 4.924 4.527 0.009 0.000 0.366 422 F C 0.109 175.720 175.800 -0.315 0.000 1.096 422 F CA -0.731 57.112 58.000 -0.262 0.000 1.060 422 F CB 1.453 40.169 39.000 -0.473 0.000 1.282 422 F HN -0.261 nan 8.300 nan 0.000 0.450 423 Q N 1.949 121.684 119.800 -0.108 0.000 2.286 423 Q HA 0.420 4.766 4.340 0.009 0.000 0.265 423 Q C 0.792 176.671 176.000 -0.202 0.000 1.080 423 Q CA 0.908 56.657 55.803 -0.090 0.000 0.906 423 Q CB 0.638 29.372 28.738 -0.007 0.000 1.227 423 Q HN 0.909 nan 8.270 nan 0.000 0.409 424 G N 3.648 112.324 108.800 -0.207 0.000 2.248 424 G HA2 -0.239 3.726 3.960 0.009 0.000 0.263 424 G HA3 -0.239 3.726 3.960 0.009 0.000 0.263 424 G C 0.137 174.754 174.900 -0.472 0.000 1.082 424 G CA 0.318 45.248 45.100 -0.284 0.000 0.863 424 G HN 0.737 nan 8.290 nan 0.000 0.495 425 I N -1.605 118.701 120.570 -0.439 0.000 3.891 425 I HA 0.616 4.792 4.170 0.009 0.000 0.331 425 I C 1.139 177.061 176.117 -0.326 0.000 1.406 425 I CA -0.419 60.536 61.300 -0.576 0.000 1.139 425 I CB 0.016 37.443 38.000 -0.956 0.000 1.056 425 I HN 1.730 nan 8.210 nan 0.000 0.399 426 G N 2.525 111.203 108.800 -0.203 0.000 2.825 426 G HA2 -0.179 3.786 3.960 0.009 0.000 0.684 426 G HA3 -0.179 3.786 3.960 0.009 0.000 0.684 426 G C -1.941 172.920 174.900 -0.065 0.000 1.528 426 G CA -0.166 44.883 45.100 -0.086 0.000 0.963 426 G HN 0.298 nan 8.290 nan 0.000 0.577 427 P HA 0.162 nan 4.420 nan 0.000 0.253 427 P C 0.222 177.554 177.300 0.053 0.000 1.260 427 P CA 0.812 63.929 63.100 0.028 0.000 0.800 427 P CB 0.243 31.966 31.700 0.039 0.000 1.162 428 K N 0.154 120.574 120.400 0.033 0.000 2.501 428 K HA 0.522 4.847 4.320 0.009 0.000 0.252 428 K C -1.753 174.858 176.600 0.018 0.000 0.934 428 K CA -0.915 55.404 56.287 0.054 0.000 0.797 428 K CB 1.887 34.426 32.500 0.065 0.000 1.270 428 K HN -0.231 nan 8.250 nan 0.000 0.431 429 I N 4.234 124.808 120.570 0.006 0.000 2.533 429 I HA 0.251 4.426 4.170 0.009 0.000 0.290 429 I C -0.403 175.743 176.117 0.049 0.000 1.056 429 I CA -0.493 60.788 61.300 -0.032 0.000 1.057 429 I CB 2.193 40.036 38.000 -0.262 0.000 1.240 429 I HN 0.931 nan 8.210 nan 0.000 0.423 430 D N 5.680 126.158 120.400 0.130 0.000 2.110 430 D HA 0.124 4.769 4.640 0.009 0.000 0.202 430 D C 0.406 176.817 176.300 0.185 0.000 0.975 430 D CA 0.964 55.070 54.000 0.177 0.000 0.839 430 D CB 0.550 41.487 40.800 0.229 0.000 0.996 430 D HN 0.562 nan 8.370 nan 0.000 0.464 431 A N 0.273 123.238 122.820 0.241 0.000 2.488 431 A HA 0.555 4.881 4.320 0.009 0.000 0.298 431 A C -0.794 176.910 177.584 0.201 0.000 1.044 431 A CA -0.642 51.503 52.037 0.180 0.000 0.693 431 A CB 1.641 20.714 19.000 0.123 0.000 1.272 431 A HN -0.075 nan 8.150 nan 0.000 0.402 432 V N 0.716 120.675 119.914 0.075 0.000 2.919 432 V HA 0.956 5.082 4.120 0.009 0.000 0.316 432 V C -0.436 175.751 176.094 0.155 0.000 1.077 432 V CA -0.697 61.562 62.300 -0.069 0.000 0.977 432 V CB 1.277 32.992 31.823 -0.179 0.000 1.039 432 V HN 1.511 nan 8.190 nan 0.000 0.441 433 F N 0.658 120.659 119.950 0.085 0.000 2.741 433 F HA 0.670 5.202 4.527 0.008 0.000 0.311 433 F C -1.720 174.281 175.800 0.336 0.000 1.149 433 F CA -1.742 56.366 58.000 0.180 0.000 0.930 433 F CB 1.329 40.362 39.000 0.054 0.000 1.312 433 F HN 0.604 nan 8.300 nan 0.000 0.450 434 Y N 1.787 122.474 120.300 0.644 0.000 2.320 434 Y HA 0.714 5.270 4.550 0.009 0.000 0.334 434 Y C -0.631 175.551 175.900 0.470 0.000 1.055 434 Y CA -0.470 57.858 58.100 0.380 0.000 1.143 434 Y CB 1.585 40.186 38.460 0.235 0.000 1.193 434 Y HN 0.723 nan 8.280 nan 0.000 0.477 435 S N 6.074 121.533 115.700 -0.402 0.000 2.475 435 S HA 0.154 4.629 4.470 0.009 0.000 0.281 435 S C 0.069 174.279 174.600 -0.650 0.000 1.198 435 S CA -1.025 57.108 58.200 -0.113 0.000 1.063 435 S CB 0.624 64.029 63.200 0.342 0.000 0.972 435 S HN 0.719 nan 8.310 nan 0.000 0.486 436 K N 1.908 122.188 120.400 -0.200 0.000 3.156 436 K HA -0.030 4.295 4.320 0.009 0.000 0.276 436 K C -0.250 176.329 176.600 -0.034 0.000 0.852 436 K CA 0.117 56.369 56.287 -0.059 0.000 1.083 436 K CB -0.962 31.628 32.500 0.151 0.000 1.018 436 K HN 0.563 nan 8.250 nan 0.000 0.444 437 N N 1.023 119.583 118.700 -0.233 0.000 3.403 437 N HA -0.055 4.691 4.740 0.009 0.000 0.154 437 N C -0.819 174.520 175.510 -0.285 0.000 1.072 437 N CA -0.106 52.879 53.050 -0.108 0.000 2.513 437 N CB -0.498 37.967 38.487 -0.038 0.000 1.437 437 N HN 0.449 nan 8.380 nan 0.000 0.744 438 K N -0.940 119.306 120.400 -0.256 0.000 3.395 438 K HA -0.194 4.132 4.320 0.009 0.000 0.293 438 K C -1.601 174.282 176.600 -1.195 0.000 1.344 438 K CA 0.758 56.642 56.287 -0.672 0.000 0.864 438 K CB -2.081 29.926 32.500 -0.821 0.000 1.483 438 K HN 0.317 nan 8.250 nan 0.000 0.497 439 Y N -0.572 119.471 120.300 -0.427 0.000 2.634 439 Y HA 0.648 5.203 4.550 0.009 0.000 0.340 439 Y C -0.204 175.456 175.900 -0.400 0.000 1.058 439 Y CA -1.235 56.617 58.100 -0.414 0.000 1.081 439 Y CB 1.171 39.321 38.460 -0.518 0.000 1.295 439 Y HN 0.037 nan 8.280 nan 0.000 0.487 440 Y N -0.206 120.168 120.300 0.123 0.000 2.425 440 Y HA 0.471 5.027 4.550 0.010 0.000 0.344 440 Y C -1.385 174.261 175.900 -0.425 0.000 0.969 440 Y CA -1.267 56.755 58.100 -0.131 0.000 1.052 440 Y CB 1.413 39.783 38.460 -0.151 0.000 1.215 440 Y HN 0.418 nan 8.280 nan 0.000 0.451 441 Y N 2.951 123.055 120.300 -0.327 0.000 2.353 441 Y HA 0.416 4.971 4.550 0.009 0.000 0.340 441 Y C -0.797 174.969 175.900 -0.223 0.000 0.972 441 Y CA -0.863 57.097 58.100 -0.233 0.000 1.157 441 Y CB 0.514 38.813 38.460 -0.268 0.000 1.157 441 Y HN 0.424 nan 8.280 nan 0.000 0.495 442 F N 3.308 123.426 119.950 0.279 0.000 2.399 442 F HA 0.484 5.016 4.527 0.009 0.000 0.334 442 F C -0.707 175.225 175.800 0.219 0.000 1.097 442 F CA -0.870 57.291 58.000 0.269 0.000 1.076 442 F CB 0.732 39.823 39.000 0.152 0.000 1.162 442 F HN 0.247 nan 8.300 nan 0.000 0.495 443 F N 2.204 122.355 119.950 0.335 0.000 2.532 443 F HA 0.343 4.874 4.527 0.008 0.000 0.365 443 F C -0.239 175.683 175.800 0.203 0.000 1.112 443 F CA -0.805 57.349 58.000 0.258 0.000 1.082 443 F CB 1.069 40.285 39.000 0.360 0.000 1.319 443 F HN 0.331 nan 8.300 nan 0.000 0.457 444 Q N 1.842 121.785 119.800 0.239 0.000 2.331 444 Q HA 0.539 4.884 4.340 0.009 0.000 0.267 444 Q C 0.650 176.715 176.000 0.108 0.000 1.006 444 Q CA -0.058 55.854 55.803 0.181 0.000 0.818 444 Q CB 2.309 31.175 28.738 0.212 0.000 1.276 444 Q HN 0.874 nan 8.270 nan 0.000 0.450 445 G N 2.116 110.973 108.800 0.094 0.000 2.582 445 G HA2 -0.328 3.638 3.960 0.009 0.000 0.300 445 G HA3 -0.328 3.638 3.960 0.009 0.000 0.300 445 G C 0.388 175.288 174.900 -0.000 0.000 1.300 445 G CA 0.282 45.407 45.100 0.042 0.000 0.959 445 G HN 0.552 nan 8.290 nan 0.000 0.548 446 S N 1.289 116.958 115.700 -0.051 0.000 2.859 446 S HA 0.272 4.748 4.470 0.009 0.000 0.245 446 S C 0.340 174.857 174.600 -0.137 0.000 1.008 446 S CA 0.193 58.331 58.200 -0.102 0.000 1.089 446 S CB -0.992 62.155 63.200 -0.089 0.000 0.798 446 S HN 0.522 nan 8.310 nan 0.000 0.477 447 N N 1.881 120.489 118.700 -0.154 0.000 2.235 447 N HA 0.312 5.057 4.740 0.009 0.000 0.293 447 N C -1.329 173.920 175.510 -0.436 0.000 1.083 447 N CA -0.451 52.412 53.050 -0.312 0.000 0.801 447 N CB 2.023 40.341 38.487 -0.282 0.000 1.559 447 N HN 0.460 nan 8.380 nan 0.000 0.472 448 Q N 2.055 121.445 119.800 -0.684 0.000 2.340 448 Q HA 0.430 4.775 4.340 0.009 0.000 0.276 448 Q C -1.814 173.759 176.000 -0.712 0.000 1.048 448 Q CA -0.478 54.912 55.803 -0.688 0.000 0.832 448 Q CB 1.481 29.568 28.738 -1.085 0.000 1.373 448 Q HN 0.433 nan 8.270 nan 0.000 0.409 449 F N 1.508 121.470 119.950 0.021 0.000 2.427 449 F HA 0.281 4.812 4.527 0.008 0.000 0.348 449 F C 0.197 176.076 175.800 0.131 0.000 1.125 449 F CA -0.766 57.292 58.000 0.096 0.000 0.989 449 F CB 1.868 40.947 39.000 0.132 0.000 1.165 449 F HN 0.612 nan 8.300 nan 0.000 0.442 450 E N 3.523 123.835 120.200 0.185 0.000 2.341 450 E HA -0.084 4.271 4.350 0.009 0.000 0.256 450 E C -1.489 175.154 176.600 0.072 0.000 1.125 450 E CA 0.072 56.398 56.400 -0.124 0.000 0.939 450 E CB 0.233 29.825 29.700 -0.180 0.000 0.991 450 E HN 0.543 nan 8.360 nan 0.000 0.458 451 Y N 5.605 125.886 120.300 -0.032 0.000 2.587 451 Y HA 0.156 4.713 4.550 0.010 0.000 0.328 451 Y C -0.619 175.442 175.900 0.270 0.000 0.980 451 Y CA -1.353 56.888 58.100 0.235 0.000 1.272 451 Y CB 0.609 39.406 38.460 0.562 0.000 1.094 451 Y HN 0.435 nan 8.280 nan 0.000 0.503 452 D N 5.846 126.072 120.400 -0.290 0.000 2.363 452 D HA -0.091 4.554 4.640 0.009 0.000 0.263 452 D C 0.714 176.511 176.300 -0.839 0.000 1.258 452 D CA 0.120 53.855 54.000 -0.443 0.000 0.907 452 D CB 0.275 40.897 40.800 -0.296 0.000 1.107 452 D HN 0.609 nan 8.370 nan 0.000 0.495 453 F N 3.207 122.821 119.950 -0.560 0.000 2.780 453 F HA 0.050 4.582 4.527 0.009 0.000 0.299 453 F C 1.354 176.985 175.800 -0.283 0.000 1.146 453 F CA -0.363 57.401 58.000 -0.393 0.000 1.428 453 F CB -0.228 38.805 39.000 0.055 0.000 1.115 453 F HN 0.222 nan 8.300 nan 0.000 0.583 454 L N 1.323 122.195 121.223 -0.585 0.000 2.109 454 L HA 0.028 4.374 4.340 0.009 0.000 0.207 454 L C 1.420 178.175 176.870 -0.193 0.000 1.086 454 L CA 1.621 56.241 54.840 -0.367 0.000 0.760 454 L CB -0.798 40.933 42.059 -0.546 0.000 0.910 454 L HN 0.466 nan 8.230 nan 0.000 0.437 455 L N -1.367 119.719 121.223 -0.227 0.000 3.229 455 L HA 0.345 4.690 4.340 0.009 0.000 0.286 455 L C -0.185 176.615 176.870 -0.117 0.000 1.239 455 L CA -0.760 53.999 54.840 -0.135 0.000 1.035 455 L CB -0.782 41.201 42.059 -0.128 0.000 1.408 455 L HN 0.149 nan 8.230 nan 0.000 0.593 456 Q N 1.006 120.701 119.800 -0.176 0.000 2.947 456 Q HA -0.235 4.110 4.340 0.009 0.000 0.078 456 Q C -0.487 175.565 176.000 0.087 0.000 1.554 456 Q CA 1.332 57.096 55.803 -0.065 0.000 0.407 456 Q CB -1.118 27.716 28.738 0.159 0.000 0.618 456 Q HN 0.807 nan 8.270 nan 0.000 0.320 457 R N 1.343 121.943 120.500 0.166 0.000 3.971 457 R HA 0.248 4.593 4.340 0.009 0.000 0.243 457 R C -0.973 175.473 176.300 0.244 0.000 1.054 457 R CA -0.882 55.315 56.100 0.161 0.000 1.243 457 R CB 0.602 30.922 30.300 0.032 0.000 1.244 457 R HN 0.460 nan 8.270 nan 0.000 0.547 458 I N 2.071 122.788 120.570 0.245 0.000 2.556 458 I HA 0.018 4.194 4.170 0.009 0.000 0.284 458 I C 1.764 177.965 176.117 0.141 0.000 1.114 458 I CA 0.823 62.263 61.300 0.235 0.000 1.418 458 I CB 1.353 39.396 38.000 0.072 0.000 1.394 458 I HN 0.797 nan 8.210 nan 0.000 0.552 459 T N 2.770 117.399 114.554 0.125 0.000 2.959 459 T HA 0.314 4.669 4.350 0.009 0.000 0.254 459 T C 0.635 175.358 174.700 0.039 0.000 1.003 459 T CA -0.057 62.079 62.100 0.059 0.000 0.950 459 T CB 0.337 69.226 68.868 0.035 0.000 1.090 459 T HN 0.327 nan 8.240 nan 0.000 0.503 460 K N 2.305 122.739 120.400 0.057 0.000 2.523 460 K HA 0.467 4.792 4.320 0.009 0.000 0.257 460 K C -1.292 175.352 176.600 0.075 0.000 0.932 460 K CA -0.304 55.996 56.287 0.022 0.000 0.812 460 K CB 2.366 34.844 32.500 -0.036 0.000 1.326 460 K HN 0.379 nan 8.250 nan 0.000 0.433 461 T N 0.684 115.257 114.554 0.032 0.000 2.807 461 T HA 0.749 5.105 4.350 0.009 0.000 0.279 461 T C 0.047 174.643 174.700 -0.173 0.000 0.993 461 T CA -0.809 61.269 62.100 -0.037 0.000 0.970 461 T CB 0.988 69.878 68.868 0.037 0.000 0.950 461 T HN 0.332 nan 8.240 nan 0.000 0.441 462 L N 1.086 122.131 121.223 -0.298 0.000 2.359 462 L HA 0.569 4.915 4.340 0.009 0.000 0.256 462 L C 0.107 176.787 176.870 -0.317 0.000 1.026 462 L CA -1.535 53.142 54.840 -0.272 0.000 0.828 462 L CB 1.627 43.517 42.059 -0.281 0.000 1.406 462 L HN 0.392 nan 8.230 nan 0.000 0.413 463 K N 1.017 121.265 120.400 -0.254 0.000 2.437 463 K HA -0.052 4.274 4.320 0.009 0.000 0.277 463 K C 1.238 177.683 176.600 -0.258 0.000 1.073 463 K CA 0.510 56.659 56.287 -0.229 0.000 1.105 463 K CB 0.843 33.232 32.500 -0.186 0.000 0.881 463 K HN 0.768 nan 8.250 nan 0.000 0.475 464 S N 4.006 119.551 115.700 -0.258 0.000 2.461 464 S HA -0.303 4.173 4.470 0.009 0.000 0.266 464 S C 0.924 175.452 174.600 -0.121 0.000 1.138 464 S CA 2.414 60.489 58.200 -0.209 0.000 1.146 464 S CB -0.307 62.805 63.200 -0.147 0.000 1.042 464 S HN 0.808 nan 8.310 nan 0.000 0.448 465 N N 0.122 118.697 118.700 -0.209 0.000 3.250 465 N HA 0.263 5.008 4.740 0.009 0.000 0.307 465 N C 0.713 176.059 175.510 -0.273 0.000 1.355 465 N CA 0.492 53.353 53.050 -0.315 0.000 1.192 465 N CB 0.640 38.921 38.487 -0.342 0.000 1.478 465 N HN 0.356 nan 8.380 nan 0.000 0.543 466 S N -1.172 114.389 115.700 -0.232 0.000 2.439 466 S HA -0.010 4.466 4.470 0.009 0.000 0.224 466 S C 0.506 175.009 174.600 -0.162 0.000 1.029 466 S CA -0.236 57.791 58.200 -0.288 0.000 0.946 466 S CB -0.551 62.351 63.200 -0.496 0.000 0.797 466 S HN 0.606 nan 8.310 nan 0.000 0.504 467 W N 0.944 122.216 121.300 -0.046 0.000 3.405 467 W HA 0.502 5.167 4.660 0.008 0.000 0.300 467 W C -0.221 176.588 176.519 0.484 0.000 1.286 467 W CA -1.350 56.094 57.345 0.165 0.000 1.762 467 W CB -1.069 28.508 29.460 0.195 0.000 1.087 467 W HN 0.104 nan 8.180 nan 0.000 0.703 468 F N 0.837 120.867 119.950 0.133 0.000 2.916 468 F HA 0.429 4.962 4.527 0.009 0.000 0.294 468 F C 1.724 177.547 175.800 0.038 0.000 1.189 468 F CA -2.098 55.952 58.000 0.084 0.000 1.369 468 F CB -0.841 38.214 39.000 0.091 0.000 0.961 468 F HN 0.006 nan 8.300 nan 0.000 0.508 469 G N 1.133 110.052 108.800 0.198 0.000 1.988 469 G HA2 -0.267 3.699 3.960 0.009 0.000 0.255 469 G HA3 -0.267 3.699 3.960 0.009 0.000 0.255 469 G C 0.924 175.836 174.900 0.020 0.000 0.631 469 G CA 0.002 45.125 45.100 0.037 0.000 1.239 469 G HN 0.447 nan 8.290 nan 0.000 0.470 470 c N 0.000 118.633 118.600 0.055 0.000 2.653 470 c HA 0.000 4.575 4.570 0.009 0.000 0.325 470 c CA 0.000 56.386 56.329 0.096 0.000 1.963 470 c CB 0.000 42.579 42.510 0.114 0.000 2.134 470 c HN 0.000 nan 8.230 nan 0.000 0.568