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 2zb6_1_A DATA FIRST_RESID 157 DATA SEQUENCE VAAEELMNAL XXXXXXXXXX XXXXXXXSKG NcSGPTTIRG QFSNMSLSLL DATA SEQUENCE DLYLGRGYNV SSIVTMTSQG MYGGTYLVEK PNLXXXXXXX SQLSMYRVFE DATA SEQUENCE VGVIRNPGLG APVFHMTNYL EQPVSNDLSN cMVALGELKL AALcHGEDSI DATA SEQUENCE TIPYQGSGKG VSFQLVKLGV WKSPTDMQSW VPLSTDDPVI DRLYLSSHRG DATA SEQUENCE VIADNQAKWA VPTTRTDDKL RMETcFQQAc KGKIQALcEN PEWAPLKDNR DATA SEQUENCE IPSYGVLSVD LSLTVELKIK IASGFGPLIT HGSGMDLYKS NHNNVYWLTI DATA SEQUENCE PPMKNLALGV INTLEWIPRF KVSPYLFTVP IKEAGGDcHA PTYLPAEVDG DATA SEQUENCE DVKLSSNLVI LPGQDLQYVL ATYDTSRVEH AVVYYVYSPS RSFSYFYPFR DATA SEQUENCE LPIKGVPIEL QVEcFTWDQK LWcRHFCVLA DSESGGHITH SGMVGMGVSc DATA SEQUENCE T 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 157 V HA 0.000 nan 4.120 nan 0.000 0.244 157 V C 0.000 176.111 176.094 0.029 0.000 1.182 157 V CA 0.000 62.316 62.300 0.026 0.000 1.235 157 V CB 0.000 31.841 31.823 0.030 0.000 1.184 158 A N 2.649 125.485 122.820 0.026 0.000 2.208 158 A HA 0.402 4.724 4.320 0.002 0.000 0.209 158 A C 2.074 179.673 177.584 0.025 0.000 1.161 158 A CA 1.410 53.456 52.037 0.016 0.000 0.782 158 A CB 0.142 19.142 19.000 0.001 0.000 0.816 158 A HN 1.418 nan 8.150 nan 0.000 0.477 159 A N 0.124 122.984 122.820 0.068 0.000 2.015 159 A HA -0.078 4.243 4.320 0.002 0.000 0.219 159 A C 1.865 179.531 177.584 0.136 0.000 1.163 159 A CA 1.837 53.959 52.037 0.142 0.000 0.646 159 A CB -0.308 18.843 19.000 0.252 0.000 0.806 159 A HN 0.503 nan 8.150 nan 0.000 0.448 160 E N 0.415 120.667 120.200 0.087 0.000 2.110 160 E HA -0.143 4.208 4.350 0.002 0.000 0.193 160 E C 1.970 178.603 176.600 0.055 0.000 0.988 160 E CA 2.075 58.519 56.400 0.072 0.000 0.804 160 E CB -0.354 29.374 29.700 0.047 0.000 0.745 160 E HN 0.620 nan 8.360 nan 0.000 0.458 161 E N 0.674 120.891 120.200 0.030 0.000 2.106 161 E HA -0.055 4.296 4.350 0.002 0.000 0.192 161 E C 2.160 178.754 176.600 -0.010 0.000 0.984 161 E CA 1.273 57.677 56.400 0.006 0.000 0.806 161 E CB -0.908 28.787 29.700 -0.009 0.000 0.750 161 E HN 0.386 nan 8.360 nan 0.000 0.458 162 L N -0.720 120.483 121.223 -0.032 0.000 2.046 162 L HA -0.096 4.245 4.340 0.002 0.000 0.208 162 L C 2.890 179.752 176.870 -0.014 0.000 1.077 162 L CA 1.259 56.033 54.840 -0.110 0.000 0.747 162 L CB -0.288 41.578 42.059 -0.321 0.000 0.896 162 L HN 0.288 nan 8.230 nan 0.000 0.432 163 M N -0.431 119.237 119.600 0.112 0.000 2.492 163 M HA -0.067 4.415 4.480 0.002 0.000 0.262 163 M C 1.677 178.032 176.300 0.093 0.000 1.090 163 M CA 0.932 56.333 55.300 0.168 0.000 1.110 163 M CB -0.830 31.900 32.600 0.217 0.000 1.407 163 M HN 0.288 nan 8.290 nan 0.000 0.470 164 N N 1.017 119.751 118.700 0.057 0.000 2.364 164 N HA -0.057 4.684 4.740 0.002 0.000 0.183 164 N C 0.918 176.446 175.510 0.030 0.000 1.022 164 N CA 0.845 53.918 53.050 0.038 0.000 0.883 164 N CB -0.064 38.438 38.487 0.024 0.000 0.965 164 N HN 0.233 nan 8.380 nan 0.000 0.438 165 A N 0.772 123.606 122.820 0.023 0.000 2.840 165 A HA 0.480 4.801 4.320 0.002 0.000 0.269 165 A C 0.881 178.484 177.584 0.032 0.000 1.439 165 A CA -0.193 51.853 52.037 0.014 0.000 1.083 165 A CB -1.106 17.889 19.000 -0.009 0.000 1.019 165 A HN 0.187 nan 8.150 nan 0.000 0.607 185 K N 0.604 121.019 120.400 0.024 0.000 2.191 185 K HA 0.308 4.629 4.320 0.002 0.000 0.154 185 K C 0.377 176.985 176.600 0.014 0.000 1.928 185 K CA -0.001 56.321 56.287 0.058 0.000 1.002 185 K CB -0.196 32.382 32.500 0.130 0.000 1.876 185 K HN 1.045 nan 8.250 nan 0.000 0.477 186 G N 0.106 108.899 108.800 -0.012 0.000 2.524 186 G HA2 0.691 4.652 3.960 0.002 0.000 0.310 186 G HA3 0.691 4.652 3.960 0.002 0.000 0.310 186 G C -1.379 173.495 174.900 -0.043 0.000 1.279 186 G CA -0.479 44.598 45.100 -0.038 0.000 0.974 186 G HN 0.078 nan 8.290 nan 0.000 0.484 187 N N -0.955 117.711 118.700 -0.057 0.000 3.506 187 N HA 0.509 5.251 4.740 0.002 0.000 0.331 187 N C 0.160 175.642 175.510 -0.048 0.000 1.631 187 N CA 0.182 53.203 53.050 -0.049 0.000 0.786 187 N CB 1.313 39.767 38.487 -0.055 0.000 2.023 187 N HN 0.864 nan 8.380 nan 0.000 0.621 188 c N -0.437 118.137 118.600 -0.042 0.000 0.168 188 c HA -0.237 4.334 4.570 0.002 0.000 0.017 188 c C 1.900 175.972 174.090 -0.031 0.000 0.171 188 c CA 1.596 57.902 56.329 -0.038 0.000 0.499 188 c CB -1.394 41.088 42.510 -0.047 0.000 3.212 188 c HN 0.971 nan 8.230 nan 0.000 1.118 189 S N -1.039 114.643 115.700 -0.029 0.000 3.364 189 S HA 0.335 4.806 4.470 0.002 0.000 0.257 189 S C 0.783 175.369 174.600 -0.022 0.000 1.098 189 S CA 1.510 59.697 58.200 -0.023 0.000 0.888 189 S CB -0.650 62.539 63.200 -0.019 0.000 0.925 189 S HN 1.978 nan 8.310 nan 0.000 0.442 190 G N 2.594 111.379 108.800 -0.024 0.000 2.873 190 G HA2 0.441 4.403 3.960 0.002 0.000 0.170 190 G HA3 0.441 4.403 3.960 0.002 0.000 0.170 190 G C -2.319 172.565 174.900 -0.026 0.000 1.608 190 G CA -0.268 44.819 45.100 -0.022 0.000 1.084 190 G HN 0.496 nan 8.290 nan 0.000 0.563 191 P HA 0.295 nan 4.420 nan 0.000 0.287 191 P C -0.557 176.718 177.300 -0.041 0.000 1.281 191 P CA -0.014 63.068 63.100 -0.030 0.000 0.781 191 P CB 1.311 32.996 31.700 -0.025 0.000 0.903 192 T N -0.436 114.088 114.554 -0.051 0.000 2.940 192 T HA 0.728 5.079 4.350 0.002 0.000 0.288 192 T C -0.381 174.268 174.700 -0.085 0.000 1.045 192 T CA -0.698 61.358 62.100 -0.073 0.000 1.018 192 T CB 1.874 70.688 68.868 -0.090 0.000 1.151 192 T HN 0.468 nan 8.240 nan 0.000 0.529 193 T N -0.029 114.456 114.554 -0.114 0.000 2.821 193 T HA 0.558 4.910 4.350 0.002 0.000 0.306 193 T C -1.661 172.922 174.700 -0.195 0.000 1.313 193 T CA -0.875 61.151 62.100 -0.124 0.000 1.012 193 T CB 1.203 70.022 68.868 -0.081 0.000 1.298 193 T HN 0.624 nan 8.240 nan 0.000 0.502 194 I N 3.501 123.944 120.570 -0.212 0.000 2.321 194 I HA 0.478 4.649 4.170 0.002 0.000 0.291 194 I C 0.518 176.512 176.117 -0.204 0.000 0.998 194 I CA -0.458 60.645 61.300 -0.328 0.000 1.227 194 I CB 1.220 38.942 38.000 -0.463 0.000 1.368 194 I HN 0.585 nan 8.210 nan 0.000 0.466 195 R N 3.525 123.853 120.500 -0.288 0.000 2.589 195 R HA 0.689 5.030 4.340 0.002 0.000 0.293 195 R C 0.065 176.103 176.300 -0.436 0.000 0.963 195 R CA -0.749 55.220 56.100 -0.218 0.000 0.905 195 R CB 2.391 32.607 30.300 -0.141 0.000 1.144 195 R HN 0.790 nan 8.270 nan 0.000 0.459 196 G N 0.999 109.589 108.800 -0.350 0.000 2.379 196 G HA2 0.216 4.178 3.960 0.002 0.000 0.327 196 G HA3 0.216 4.178 3.960 0.002 0.000 0.327 196 G C -1.151 173.621 174.900 -0.213 0.000 1.145 196 G CA -0.357 44.480 45.100 -0.437 0.000 0.905 196 G HN 0.434 nan 8.290 nan 0.000 0.466 197 Q N 2.093 121.709 119.800 -0.306 0.000 2.347 197 Q HA 0.438 4.779 4.340 0.002 0.000 0.262 197 Q C -1.396 174.568 176.000 -0.061 0.000 0.980 197 Q CA -0.781 54.936 55.803 -0.144 0.000 0.867 197 Q CB 1.266 29.909 28.738 -0.159 0.000 1.242 197 Q HN 0.438 nan 8.270 nan 0.000 0.453 198 F N 2.487 122.417 119.950 -0.033 0.000 2.377 198 F HA 0.601 5.130 4.527 0.003 0.000 0.328 198 F C -0.619 175.259 175.800 0.130 0.000 1.094 198 F CA -0.097 57.925 58.000 0.036 0.000 1.093 198 F CB 1.779 40.780 39.000 0.001 0.000 1.214 198 F HN 0.465 nan 8.300 nan 0.000 0.518 199 S N 2.615 117.630 115.700 -1.141 0.000 2.548 199 S HA 0.309 4.781 4.470 0.002 0.000 0.278 199 S C -0.893 173.118 174.600 -0.982 0.000 1.150 199 S CA -0.521 57.200 58.200 -0.798 0.000 0.907 199 S CB 0.799 63.846 63.200 -0.255 0.000 1.108 199 S HN 0.812 nan 8.310 nan 0.000 0.459 200 N N 3.154 121.493 118.700 -0.600 0.000 2.170 200 N HA 0.283 5.024 4.740 0.002 0.000 0.222 200 N C -0.049 175.318 175.510 -0.239 0.000 1.218 200 N CA -0.341 52.495 53.050 -0.357 0.000 0.889 200 N CB -0.022 38.397 38.487 -0.113 0.000 1.083 200 N HN 0.490 nan 8.380 nan 0.000 0.520 201 M N 0.900 120.355 119.600 -0.241 0.000 2.248 201 M HA 0.159 4.640 4.480 0.002 0.000 0.345 201 M C -0.027 176.142 176.300 -0.218 0.000 1.243 201 M CA 0.364 55.553 55.300 -0.185 0.000 1.090 201 M CB 0.679 33.179 32.600 -0.168 0.000 1.683 201 M HN 0.276 nan 8.290 nan 0.000 0.450 202 S N 2.826 118.429 115.700 -0.163 0.000 2.552 202 S HA 0.548 5.020 4.470 0.002 0.000 0.272 202 S C -0.862 173.687 174.600 -0.084 0.000 1.150 202 S CA -0.820 57.284 58.200 -0.160 0.000 0.849 202 S CB 1.139 64.210 63.200 -0.215 0.000 1.113 202 S HN 0.774 nan 8.310 nan 0.000 0.458 203 L N 2.528 123.735 121.223 -0.027 0.000 3.289 203 L HA 0.401 4.742 4.340 0.002 0.000 0.291 203 L C 0.296 177.213 176.870 0.079 0.000 1.279 203 L CA -0.151 54.711 54.840 0.037 0.000 1.025 203 L CB 0.937 43.053 42.059 0.094 0.000 1.413 203 L HN 0.591 nan 8.230 nan 0.000 0.593 204 S N -0.359 115.351 115.700 0.016 0.000 2.525 204 S HA 0.289 4.760 4.470 0.002 0.000 0.290 204 S C 0.682 175.262 174.600 -0.034 0.000 1.152 204 S CA -0.600 57.634 58.200 0.056 0.000 1.072 204 S CB 1.933 65.155 63.200 0.037 0.000 1.027 204 S HN 0.227 nan 8.310 nan 0.000 0.500 205 L N 5.352 126.543 121.223 -0.054 0.000 2.093 205 L HA 0.117 4.458 4.340 0.002 0.000 0.208 205 L C 1.997 178.780 176.870 -0.145 0.000 1.085 205 L CA 1.576 56.290 54.840 -0.210 0.000 0.755 205 L CB -0.809 41.067 42.059 -0.305 0.000 0.904 205 L HN 0.894 nan 8.230 nan 0.000 0.435 206 L N -0.831 120.413 121.223 0.035 0.000 2.017 206 L HA -0.233 4.108 4.340 0.002 0.000 0.208 206 L C 1.981 178.810 176.870 -0.069 0.000 1.073 206 L CA 1.974 56.748 54.840 -0.110 0.000 0.745 206 L CB -0.568 41.336 42.059 -0.258 0.000 0.894 206 L HN 0.306 nan 8.230 nan 0.000 0.432 207 D N -0.088 120.280 120.400 -0.054 0.000 2.221 207 D HA -0.200 4.441 4.640 0.002 0.000 0.204 207 D C 1.972 178.233 176.300 -0.064 0.000 0.982 207 D CA 0.991 54.952 54.000 -0.065 0.000 0.857 207 D CB -0.029 40.698 40.800 -0.122 0.000 0.934 207 D HN 0.268 nan 8.370 nan 0.000 0.475 208 L N -0.624 120.533 121.223 -0.111 0.000 2.068 208 L HA -0.081 4.260 4.340 0.002 0.000 0.204 208 L C 2.064 178.886 176.870 -0.080 0.000 1.076 208 L CA 1.417 56.171 54.840 -0.143 0.000 0.753 208 L CB -0.695 41.201 42.059 -0.272 0.000 0.910 208 L HN 0.059 nan 8.230 nan 0.000 0.439 209 Y N -0.854 119.390 120.300 -0.092 0.000 2.207 209 Y HA -0.288 4.263 4.550 0.002 0.000 0.287 209 Y C 2.324 178.251 175.900 0.045 0.000 1.156 209 Y CA 1.210 59.258 58.100 -0.086 0.000 1.182 209 Y CB -0.122 38.290 38.460 -0.081 0.000 0.979 209 Y HN 0.194 nan 8.280 nan 0.000 0.521 210 L N -1.170 120.150 121.223 0.162 0.000 1.973 210 L HA -0.148 4.194 4.340 0.002 0.000 0.208 210 L C 2.777 179.707 176.870 0.100 0.000 1.073 210 L CA 1.298 56.206 54.840 0.114 0.000 0.746 210 L CB -1.288 40.805 42.059 0.057 0.000 0.891 210 L HN 0.253 nan 8.230 nan 0.000 0.433 211 G N -0.252 108.581 108.800 0.055 0.000 2.499 211 G HA2 -0.242 3.719 3.960 0.002 0.000 0.221 211 G HA3 -0.242 3.719 3.960 0.002 0.000 0.221 211 G C 1.576 176.526 174.900 0.085 0.000 1.109 211 G CA 0.443 45.571 45.100 0.046 0.000 0.749 211 G HN 0.181 nan 8.290 nan 0.000 0.568 212 R N 0.146 120.731 120.500 0.143 0.000 2.334 212 R HA 0.148 4.489 4.340 0.002 0.000 0.220 212 R C 1.610 178.064 176.300 0.257 0.000 0.917 212 R CA 0.459 56.687 56.100 0.214 0.000 1.073 212 R CB -0.296 30.174 30.300 0.284 0.000 1.056 212 R HN 0.376 nan 8.270 nan 0.000 0.506 213 G N 1.308 110.222 108.800 0.190 0.000 2.221 213 G HA2 -0.321 3.640 3.960 0.002 0.000 0.265 213 G HA3 -0.321 3.640 3.960 0.002 0.000 0.265 213 G C -0.302 174.662 174.900 0.106 0.000 1.041 213 G CA 0.191 45.364 45.100 0.122 0.000 0.807 213 G HN 0.292 nan 8.290 nan 0.000 0.502 214 Y N -0.307 120.040 120.300 0.077 0.000 2.301 214 Y HA 0.435 4.988 4.550 0.005 0.000 0.328 214 Y C 0.914 176.832 175.900 0.030 0.000 1.242 214 Y CA -0.789 57.347 58.100 0.061 0.000 1.323 214 Y CB 0.835 39.349 38.460 0.091 0.000 1.266 214 Y HN 0.182 nan 8.280 nan 0.000 0.527 215 N N 1.713 120.476 118.700 0.104 0.000 2.399 215 N HA 0.203 4.945 4.740 0.002 0.000 0.259 215 N C -1.639 173.917 175.510 0.077 0.000 1.160 215 N CA 0.124 53.218 53.050 0.072 0.000 0.946 215 N CB 0.142 38.649 38.487 0.034 0.000 1.156 215 N HN 0.312 nan 8.380 nan 0.000 0.489 216 V N 2.579 122.537 119.914 0.073 0.000 2.459 216 V HA 0.605 4.726 4.120 0.002 0.000 0.295 216 V C -0.075 176.054 176.094 0.059 0.000 1.029 216 V CA -0.658 61.672 62.300 0.050 0.000 0.874 216 V CB 1.328 33.148 31.823 -0.007 0.000 0.985 216 V HN 0.803 nan 8.190 nan 0.000 0.438 217 S N 1.750 117.491 115.700 0.068 0.000 2.627 217 S HA 0.673 5.144 4.470 0.002 0.000 0.283 217 S C -0.063 174.573 174.600 0.060 0.000 1.127 217 S CA -0.324 57.918 58.200 0.069 0.000 0.863 217 S CB 1.810 65.058 63.200 0.079 0.000 1.121 217 S HN 1.038 nan 8.310 nan 0.000 0.479 218 S N -0.132 115.597 115.700 0.048 0.000 3.682 218 S HA -0.137 4.335 4.470 0.002 0.000 0.354 218 S C 0.128 174.741 174.600 0.022 0.000 1.034 218 S CA 0.395 58.615 58.200 0.034 0.000 1.084 218 S CB -1.988 61.229 63.200 0.028 0.000 0.903 218 S HN 0.667 nan 8.310 nan 0.000 0.470 219 I N 1.171 121.734 120.570 -0.013 0.000 2.588 219 I HA 0.242 4.414 4.170 0.002 0.000 0.283 219 I C 0.453 176.529 176.117 -0.068 0.000 1.119 219 I CA -0.007 61.245 61.300 -0.080 0.000 1.419 219 I CB 0.858 38.663 38.000 -0.326 0.000 1.394 219 I HN 0.071 nan 8.210 nan 0.000 0.562 220 V N 5.023 124.920 119.914 -0.028 0.000 2.555 220 V HA 0.330 4.451 4.120 0.002 0.000 0.283 220 V C -0.106 176.023 176.094 0.057 0.000 1.020 220 V CA -0.549 61.764 62.300 0.021 0.000 0.883 220 V CB 1.351 33.202 31.823 0.046 0.000 1.030 220 V HN 0.920 nan 8.190 nan 0.000 0.448 221 T N 1.981 116.578 114.554 0.071 0.000 2.864 221 T HA 0.983 5.334 4.350 0.002 0.000 0.289 221 T C -0.560 174.272 174.700 0.220 0.000 1.082 221 T CA -0.855 61.338 62.100 0.154 0.000 1.009 221 T CB 2.710 71.685 68.868 0.179 0.000 1.234 221 T HN 0.842 nan 8.240 nan 0.000 0.526 222 M N -0.630 119.116 119.600 0.244 0.000 3.012 222 M HA 0.682 5.164 4.480 0.002 0.000 0.272 222 M C -1.431 175.004 176.300 0.225 0.000 1.187 222 M CA -0.980 54.472 55.300 0.254 0.000 0.813 222 M CB 1.771 34.487 32.600 0.194 0.000 1.626 222 M HN 0.844 nan 8.290 nan 0.000 0.507 223 T N -1.423 113.267 114.554 0.227 0.000 2.916 223 T HA 0.858 5.209 4.350 0.002 0.000 0.292 223 T C -0.685 174.089 174.700 0.124 0.000 1.055 223 T CA -0.591 61.585 62.100 0.127 0.000 1.009 223 T CB 1.795 70.757 68.868 0.156 0.000 1.118 223 T HN 1.181 nan 8.240 nan 0.000 0.497 224 S N 1.196 116.919 115.700 0.038 0.000 2.596 224 S HA 0.258 4.729 4.470 0.002 0.000 0.305 224 S C -1.186 173.415 174.600 0.002 0.000 1.086 224 S CA -0.514 57.719 58.200 0.055 0.000 0.909 224 S CB 0.439 63.666 63.200 0.044 0.000 1.106 224 S HN 1.032 nan 8.310 nan 0.000 0.450 225 Q N 2.793 122.614 119.800 0.036 0.000 2.452 225 Q HA -0.186 4.156 4.340 0.002 0.000 0.318 225 Q C 0.949 176.940 176.000 -0.016 0.000 1.386 225 Q CA 1.188 57.004 55.803 0.021 0.000 0.872 225 Q CB -2.046 26.697 28.738 0.008 0.000 1.151 225 Q HN 2.131 nan 8.270 nan 0.000 0.417 226 G N -0.933 107.851 108.800 -0.027 0.000 2.168 226 G HA2 -0.329 3.632 3.960 0.002 0.000 0.257 226 G HA3 -0.329 3.632 3.960 0.002 0.000 0.257 226 G C 0.091 174.891 174.900 -0.168 0.000 0.997 226 G CA 0.891 45.945 45.100 -0.077 0.000 0.708 226 G HN 0.401 nan 8.290 nan 0.000 0.520 227 M N -1.239 118.244 119.600 -0.196 0.000 2.690 227 M HA 0.715 5.197 4.480 0.002 0.000 0.302 227 M C -0.227 175.921 176.300 -0.253 0.000 1.234 227 M CA -1.296 53.852 55.300 -0.255 0.000 0.853 227 M CB 2.283 34.730 32.600 -0.254 0.000 1.748 227 M HN 0.390 nan 8.290 nan 0.000 0.469 228 Y N -1.135 118.917 120.300 -0.413 0.000 2.605 228 Y HA 0.991 5.543 4.550 0.002 0.000 0.343 228 Y C -0.623 175.173 175.900 -0.173 0.000 1.036 228 Y CA -0.948 56.939 58.100 -0.356 0.000 1.065 228 Y CB 1.909 39.941 38.460 -0.714 0.000 1.288 228 Y HN 0.844 nan 8.280 nan 0.000 0.481 229 G N -0.574 108.159 108.800 -0.112 0.000 2.355 229 G HA2 0.605 4.566 3.960 0.002 0.000 0.296 229 G HA3 0.605 4.566 3.960 0.002 0.000 0.296 229 G C -0.926 174.019 174.900 0.076 0.000 1.507 229 G CA -0.038 44.974 45.100 -0.148 0.000 0.823 229 G HN 1.878 nan 8.290 nan 0.000 0.569 230 G N -1.795 107.063 108.800 0.097 0.000 2.344 230 G HA2 0.707 4.668 3.960 0.002 0.000 0.282 230 G HA3 0.707 4.668 3.960 0.002 0.000 0.282 230 G C -0.995 173.962 174.900 0.095 0.000 1.281 230 G CA 0.919 46.097 45.100 0.130 0.000 0.877 230 G HN 1.650 nan 8.290 nan 0.000 0.494 231 T N -0.981 113.596 114.554 0.038 0.000 2.883 231 T HA 0.852 5.203 4.350 0.002 0.000 0.296 231 T C -1.490 173.178 174.700 -0.054 0.000 1.117 231 T CA 0.024 62.002 62.100 -0.204 0.000 1.006 231 T CB 1.508 70.136 68.868 -0.399 0.000 1.191 231 T HN 1.724 nan 8.240 nan 0.000 0.508 232 Y N -0.134 120.028 120.300 -0.230 0.000 2.779 232 Y HA 0.727 5.278 4.550 0.002 0.000 0.340 232 Y C -2.257 173.555 175.900 -0.148 0.000 1.252 232 Y CA -1.551 56.455 58.100 -0.157 0.000 1.072 232 Y CB 0.713 39.103 38.460 -0.115 0.000 1.343 232 Y HN 0.571 nan 8.280 nan 0.000 0.450 233 L N 2.847 124.144 121.223 0.123 0.000 2.334 233 L HA 0.887 5.229 4.340 0.002 0.000 0.276 233 L C -0.687 176.251 176.870 0.114 0.000 1.014 233 L CA -1.387 53.483 54.840 0.050 0.000 0.815 233 L CB 2.078 44.151 42.059 0.024 0.000 1.268 233 L HN 0.699 nan 8.230 nan 0.000 0.428 234 V N -0.864 119.084 119.914 0.056 0.000 2.789 234 V HA 0.580 4.702 4.120 0.002 0.000 0.311 234 V C -0.867 175.268 176.094 0.069 0.000 1.073 234 V CA -0.704 61.584 62.300 -0.020 0.000 0.921 234 V CB 1.904 33.521 31.823 -0.342 0.000 1.009 234 V HN 0.834 nan 8.190 nan 0.000 0.426 235 E N 2.444 122.695 120.200 0.085 0.000 2.151 235 E HA 0.552 4.903 4.350 0.002 0.000 0.275 235 E C -1.009 175.712 176.600 0.202 0.000 0.936 235 E CA -0.755 55.721 56.400 0.128 0.000 0.777 235 E CB 1.543 31.284 29.700 0.070 0.000 1.108 235 E HN 0.786 nan 8.360 nan 0.000 0.401 236 K N 4.999 125.546 120.400 0.245 0.000 2.345 236 K HA 0.426 4.747 4.320 0.002 0.000 0.255 236 K C -2.528 174.191 176.600 0.198 0.000 0.934 236 K CA -1.981 54.478 56.287 0.287 0.000 0.801 236 K CB 2.042 34.694 32.500 0.253 0.000 1.137 236 K HN 0.323 nan 8.250 nan 0.000 0.424 237 P HA 0.102 nan 4.420 nan 0.000 0.293 237 P C 0.050 177.413 177.300 0.105 0.000 1.298 237 P CA -0.009 63.142 63.100 0.085 0.000 0.757 237 P CB 0.218 31.934 31.700 0.028 0.000 1.262 238 N N -3.552 115.192 118.700 0.073 0.000 6.461 238 N HA -0.002 4.739 4.740 0.002 0.000 0.395 238 N C -0.151 175.407 175.510 0.080 0.000 0.932 238 N CA 1.055 54.147 53.050 0.071 0.000 1.356 238 N CB -1.802 36.730 38.487 0.075 0.000 0.799 238 N HN 0.606 nan 8.380 nan 0.000 0.402 248 Q N 0.003 119.811 119.800 0.013 0.000 1.988 248 Q HA 0.781 5.122 4.340 0.002 0.000 0.202 248 Q C 0.014 176.033 176.000 0.032 0.000 0.760 248 Q CA 0.261 56.078 55.803 0.022 0.000 0.940 248 Q CB 0.383 29.130 28.738 0.015 0.000 1.214 248 Q HN 0.719 nan 8.270 nan 0.000 0.432 249 L N 0.299 121.540 121.223 0.029 0.000 2.409 249 L HA 0.845 5.186 4.340 0.002 0.000 0.262 249 L C -0.909 175.982 176.870 0.034 0.000 0.992 249 L CA -1.134 53.732 54.840 0.042 0.000 0.817 249 L CB 2.851 44.925 42.059 0.026 0.000 1.350 249 L HN 0.142 nan 8.230 nan 0.000 0.411 250 S N 2.023 117.764 115.700 0.069 0.000 2.548 250 S HA 0.686 5.158 4.470 0.002 0.000 0.286 250 S C -0.869 173.706 174.600 -0.042 0.000 1.098 250 S CA -0.575 57.614 58.200 -0.019 0.000 0.930 250 S CB 2.220 65.420 63.200 -0.000 0.000 1.070 250 S HN 0.484 nan 8.310 nan 0.000 0.480 251 M N 2.644 122.110 119.600 -0.223 0.000 2.423 251 M HA 0.629 5.110 4.480 0.002 0.000 0.335 251 M C -2.080 173.986 176.300 -0.389 0.000 1.177 251 M CA -0.130 55.079 55.300 -0.152 0.000 1.038 251 M CB 0.661 33.200 32.600 -0.102 0.000 1.641 251 M HN 0.666 nan 8.290 nan 0.000 0.455 252 Y N 1.843 122.125 120.300 -0.030 0.000 2.504 252 Y HA 0.571 5.122 4.550 0.002 0.000 0.344 252 Y C -0.662 175.181 175.900 -0.094 0.000 1.023 252 Y CA -0.881 57.195 58.100 -0.040 0.000 1.020 252 Y CB 1.718 40.162 38.460 -0.027 0.000 1.282 252 Y HN 0.602 nan 8.280 nan 0.000 0.454 253 R N 1.726 122.244 120.500 0.030 0.000 2.407 253 R HA 0.848 5.190 4.340 0.002 0.000 0.303 253 R C -1.926 174.205 176.300 -0.281 0.000 0.981 253 R CA -0.549 55.443 56.100 -0.179 0.000 0.905 253 R CB 1.116 31.296 30.300 -0.201 0.000 1.099 253 R HN 0.568 nan 8.270 nan 0.000 0.459 254 V N 5.098 124.643 119.914 -0.615 0.000 2.604 254 V HA 0.510 4.631 4.120 0.002 0.000 0.305 254 V C -1.085 174.497 176.094 -0.854 0.000 1.043 254 V CA -0.653 61.277 62.300 -0.617 0.000 0.888 254 V CB 1.728 33.076 31.823 -0.791 0.000 0.995 254 V HN 0.618 nan 8.190 nan 0.000 0.429 255 F N 2.520 122.369 119.950 -0.168 0.000 2.427 255 F HA 0.614 5.143 4.527 0.003 0.000 0.348 255 F C 0.162 175.953 175.800 -0.015 0.000 1.125 255 F CA -0.401 57.540 58.000 -0.099 0.000 0.989 255 F CB 1.596 40.552 39.000 -0.074 0.000 1.165 255 F HN 0.481 nan 8.300 nan 0.000 0.442 256 E N 2.568 122.842 120.200 0.123 0.000 2.266 256 E HA 0.754 5.105 4.350 0.002 0.000 0.268 256 E C -1.919 174.638 176.600 -0.070 0.000 0.879 256 E CA -0.847 55.620 56.400 0.112 0.000 0.762 256 E CB 2.914 32.747 29.700 0.222 0.000 1.199 256 E HN 0.502 nan 8.360 nan 0.000 0.422 257 V N 2.742 122.517 119.914 -0.232 0.000 3.012 257 V HA 0.928 5.050 4.120 0.002 0.000 0.307 257 V C -0.719 174.959 176.094 -0.693 0.000 1.166 257 V CA 0.391 62.381 62.300 -0.517 0.000 0.974 257 V CB 1.825 33.457 31.823 -0.317 0.000 1.040 257 V HN 0.837 nan 8.190 nan 0.000 0.428 258 G N 3.290 111.457 108.800 -1.054 0.000 2.554 258 G HA2 0.612 4.573 3.960 0.002 0.000 0.306 258 G HA3 0.612 4.573 3.960 0.002 0.000 0.306 258 G C -1.854 172.774 174.900 -0.454 0.000 1.320 258 G CA -0.147 44.552 45.100 -0.668 0.000 0.800 258 G HN 1.014 nan 8.290 nan 0.000 0.481 259 V N 0.683 120.479 119.914 -0.196 0.000 2.581 259 V HA 0.461 4.582 4.120 0.002 0.000 0.303 259 V C 0.021 176.089 176.094 -0.043 0.000 1.041 259 V CA -0.647 61.574 62.300 -0.132 0.000 0.907 259 V CB 1.742 33.519 31.823 -0.077 0.000 0.994 259 V HN 0.577 nan 8.190 nan 0.000 0.442 260 I N 5.393 125.864 120.570 -0.165 0.000 2.308 260 I HA 0.334 4.505 4.170 0.002 0.000 0.293 260 I C 0.465 176.572 176.117 -0.017 0.000 1.078 260 I CA -0.168 60.990 61.300 -0.237 0.000 1.292 260 I CB 0.120 37.828 38.000 -0.487 0.000 1.423 260 I HN 0.498 nan 8.210 nan 0.000 0.493 261 R N 4.125 124.649 120.500 0.040 0.000 2.674 261 R HA 0.339 4.680 4.340 0.002 0.000 0.266 261 R C -0.187 176.213 176.300 0.166 0.000 1.016 261 R CA -0.843 55.330 56.100 0.122 0.000 1.062 261 R CB 1.160 31.531 30.300 0.118 0.000 1.142 261 R HN 0.419 nan 8.270 nan 0.000 0.517 262 N N 1.858 120.701 118.700 0.238 0.000 2.841 262 N HA 0.190 4.932 4.740 0.002 0.000 0.257 262 N C -2.080 173.537 175.510 0.178 0.000 1.396 262 N CA -1.433 51.822 53.050 0.340 0.000 0.823 262 N CB 0.638 39.385 38.487 0.433 0.000 1.162 262 N HN 0.294 nan 8.380 nan 0.000 0.503 263 P HA 0.247 nan 4.420 nan 0.000 0.249 263 P C 0.657 177.994 177.300 0.062 0.000 1.593 263 P CA 0.083 63.218 63.100 0.059 0.000 0.896 263 P CB -0.282 31.428 31.700 0.017 0.000 1.581 264 G N 0.807 109.667 108.800 0.100 0.000 2.189 264 G HA2 -0.319 3.643 3.960 0.002 0.000 0.267 264 G HA3 -0.319 3.643 3.960 0.002 0.000 0.267 264 G C 0.726 175.677 174.900 0.086 0.000 0.975 264 G CA 0.272 45.425 45.100 0.088 0.000 0.644 264 G HN 0.428 nan 8.290 nan 0.000 0.537 265 L N 0.516 121.783 121.223 0.074 0.000 2.675 265 L HA 0.327 4.668 4.340 0.002 0.000 0.238 265 L C 2.206 179.121 176.870 0.076 0.000 1.155 265 L CA 0.726 55.594 54.840 0.046 0.000 0.881 265 L CB -0.516 41.541 42.059 -0.003 0.000 1.008 265 L HN 0.954 nan 8.230 nan 0.000 0.443 266 G N 0.023 108.916 108.800 0.155 0.000 2.153 266 G HA2 -0.169 3.793 3.960 0.002 0.000 0.252 266 G HA3 -0.169 3.793 3.960 0.002 0.000 0.252 266 G C 0.137 175.194 174.900 0.262 0.000 0.994 266 G CA 0.198 45.431 45.100 0.222 0.000 0.698 266 G HN 0.695 nan 8.290 nan 0.000 0.521 267 A N -0.755 122.102 122.820 0.061 0.000 2.605 267 A HA 0.839 5.160 4.320 0.002 0.000 0.294 267 A C -2.899 173.971 177.584 -1.190 0.000 1.062 267 A CA -0.646 51.057 52.037 -0.555 0.000 0.682 267 A CB 1.833 20.599 19.000 -0.390 0.000 1.278 267 A HN 0.335 nan 8.150 nan 0.000 0.410 268 P HA 0.371 nan 4.420 nan 0.000 0.271 268 P C -0.680 176.171 177.300 -0.748 0.000 1.216 268 P CA 0.145 62.206 63.100 -1.733 0.000 0.771 268 P CB 1.099 31.677 31.700 -1.869 0.000 0.864 269 V N 4.683 124.374 119.914 -0.372 0.000 2.444 269 V HA 0.250 4.371 4.120 0.002 0.000 0.294 269 V C -0.014 176.112 176.094 0.053 0.000 1.022 269 V CA -0.599 61.603 62.300 -0.164 0.000 0.850 269 V CB 1.000 32.749 31.823 -0.123 0.000 0.992 269 V HN 0.326 nan 8.190 nan 0.000 0.426 270 F N 4.028 123.796 119.950 -0.304 0.000 2.472 270 F HA 0.299 4.828 4.527 0.003 0.000 0.364 270 F C 0.663 176.418 175.800 -0.075 0.000 1.090 270 F CA -0.276 57.514 58.000 -0.350 0.000 1.188 270 F CB -0.027 38.508 39.000 -0.774 0.000 1.105 270 F HN 0.528 nan 8.300 nan 0.000 0.536 271 H N 5.752 124.903 119.070 0.136 0.000 2.595 271 H HA 0.305 4.863 4.556 0.002 0.000 0.313 271 H C -0.385 175.083 175.328 0.234 0.000 1.023 271 H CA -0.927 55.208 56.048 0.145 0.000 1.218 271 H CB 0.959 30.780 29.762 0.099 0.000 1.403 271 H HN 0.686 nan 8.280 nan 0.000 0.477 272 M N 5.135 124.808 119.600 0.122 0.000 2.238 272 M HA 0.005 4.486 4.480 0.002 0.000 0.350 272 M C 0.248 176.340 176.300 -0.347 0.000 1.321 272 M CA 0.635 55.919 55.300 -0.025 0.000 1.097 272 M CB 0.661 33.287 32.600 0.043 0.000 1.713 272 M HN 0.772 nan 8.290 nan 0.000 0.455 273 T N 0.403 114.765 114.554 -0.321 0.000 3.004 273 T HA 0.334 4.685 4.350 0.002 0.000 0.266 273 T C -0.012 174.656 174.700 -0.053 0.000 0.986 273 T CA -0.426 61.531 62.100 -0.240 0.000 0.902 273 T CB 0.043 68.716 68.868 -0.326 0.000 1.118 273 T HN 0.669 nan 8.240 nan 0.000 0.522 274 N N 0.589 119.272 118.700 -0.029 0.000 2.555 274 N HA 0.466 5.207 4.740 0.002 0.000 0.265 274 N C -2.058 173.561 175.510 0.182 0.000 1.135 274 N CA -0.753 52.335 53.050 0.065 0.000 0.925 274 N CB 2.050 40.515 38.487 -0.036 0.000 1.662 274 N HN 0.393 nan 8.380 nan 0.000 0.489 275 Y N 1.058 121.343 120.300 -0.025 0.000 2.641 275 Y HA 0.758 5.309 4.550 0.002 0.000 0.333 275 Y C -2.333 173.586 175.900 0.032 0.000 1.174 275 Y CA -1.231 56.875 58.100 0.010 0.000 1.057 275 Y CB 0.725 39.201 38.460 0.026 0.000 1.322 275 Y HN 0.382 nan 8.280 nan 0.000 0.457 276 L N 2.152 123.394 121.223 0.031 0.000 2.438 276 L HA 0.667 5.008 4.340 0.002 0.000 0.270 276 L C -1.370 175.578 176.870 0.130 0.000 0.972 276 L CA -0.376 54.437 54.840 -0.044 0.000 0.831 276 L CB 2.225 44.283 42.059 -0.002 0.000 1.273 276 L HN 0.885 nan 8.230 nan 0.000 0.405 277 E N 3.437 123.660 120.200 0.039 0.000 2.222 277 E HA 0.578 4.929 4.350 0.002 0.000 0.267 277 E C -1.643 175.045 176.600 0.146 0.000 0.884 277 E CA -0.557 55.917 56.400 0.123 0.000 0.764 277 E CB 1.601 31.374 29.700 0.123 0.000 1.169 277 E HN 0.695 nan 8.360 nan 0.000 0.413 278 Q N 3.043 122.969 119.800 0.210 0.000 2.340 278 Q HA 0.561 4.902 4.340 0.002 0.000 0.276 278 Q C -2.852 173.275 176.000 0.210 0.000 1.048 278 Q CA -2.310 53.611 55.803 0.198 0.000 0.832 278 Q CB 2.718 31.541 28.738 0.141 0.000 1.373 278 Q HN 0.214 nan 8.270 nan 0.000 0.409 279 P HA 0.137 nan 4.420 nan 0.000 0.280 279 P C -0.386 176.828 177.300 -0.142 0.000 1.244 279 P CA -0.274 62.685 63.100 -0.235 0.000 0.784 279 P CB 1.459 32.995 31.700 -0.273 0.000 0.913 280 V N 0.087 119.888 119.914 -0.188 0.000 2.881 280 V HA 0.420 4.542 4.120 0.002 0.000 0.316 280 V C 1.175 177.205 176.094 -0.106 0.000 1.070 280 V CA -0.536 61.707 62.300 -0.094 0.000 0.976 280 V CB 1.181 32.969 31.823 -0.060 0.000 1.038 280 V HN 0.416 nan 8.190 nan 0.000 0.446 281 S N 2.117 117.781 115.700 -0.060 0.000 2.489 281 S HA 0.099 4.571 4.470 0.002 0.000 0.228 281 S C 0.529 175.098 174.600 -0.051 0.000 0.995 281 S CA 0.962 59.129 58.200 -0.055 0.000 0.934 281 S CB -0.861 62.318 63.200 -0.035 0.000 0.771 281 S HN 1.044 nan 8.310 nan 0.000 0.522 282 N N -0.130 118.543 118.700 -0.046 0.000 3.387 282 N HA 0.126 4.868 4.740 0.002 0.000 0.294 282 N C -2.035 173.459 175.510 -0.027 0.000 1.519 282 N CA -0.418 52.611 53.050 -0.035 0.000 0.875 282 N CB 0.467 38.939 38.487 -0.025 0.000 1.657 282 N HN -0.031 nan 8.380 nan 0.000 0.527 283 D N -0.392 120.000 120.400 -0.014 0.000 2.424 283 D HA 0.180 4.821 4.640 0.002 0.000 0.220 283 D C 1.184 177.489 176.300 0.008 0.000 1.150 283 D CA -0.446 53.553 54.000 -0.002 0.000 0.831 283 D CB 0.463 41.267 40.800 0.007 0.000 0.981 283 D HN 0.430 nan 8.370 nan 0.000 0.500 284 L N 0.793 122.017 121.223 0.003 0.000 2.017 284 L HA -0.087 4.254 4.340 0.002 0.000 0.208 284 L C 0.685 177.566 176.870 0.019 0.000 1.073 284 L CA 0.892 55.738 54.840 0.010 0.000 0.745 284 L CB -0.366 41.690 42.059 -0.006 0.000 0.894 284 L HN 0.175 nan 8.230 nan 0.000 0.432 285 S N 0.568 116.275 115.700 0.011 0.000 2.561 285 S HA -0.043 4.428 4.470 0.002 0.000 0.294 285 S C -0.285 174.339 174.600 0.040 0.000 1.294 285 S CA -0.292 57.922 58.200 0.024 0.000 1.055 285 S CB 0.080 63.292 63.200 0.021 0.000 0.819 285 S HN 0.448 nan 8.310 nan 0.000 0.503 286 N N 0.625 119.366 118.700 0.069 0.000 2.229 286 N HA 0.671 5.413 4.740 0.002 0.000 0.298 286 N C -1.592 173.972 175.510 0.089 0.000 1.114 286 N CA -0.785 52.311 53.050 0.077 0.000 0.776 286 N CB 1.927 40.477 38.487 0.106 0.000 1.501 286 N HN 0.688 nan 8.380 nan 0.000 0.474 287 c N 1.169 119.804 118.600 0.059 0.000 2.797 287 c HA 0.553 5.124 4.570 0.002 0.000 0.306 287 c C -0.383 173.704 174.090 -0.005 0.000 1.207 287 c CA -0.874 55.482 56.329 0.045 0.000 1.507 287 c CB 0.971 43.525 42.510 0.072 0.000 2.028 287 c HN 0.627 nan 8.230 nan 0.000 0.475 288 M N 1.950 121.454 119.600 -0.160 0.000 2.423 288 M HA 0.683 5.165 4.480 0.002 0.000 0.335 288 M C -0.758 175.494 176.300 -0.079 0.000 1.177 288 M CA -0.401 54.713 55.300 -0.310 0.000 1.038 288 M CB 1.520 33.455 32.600 -1.108 0.000 1.641 288 M HN 0.369 nan 8.290 nan 0.000 0.455 289 V N 1.421 121.518 119.914 0.305 0.000 2.823 289 V HA 0.932 5.054 4.120 0.002 0.000 0.312 289 V C -0.739 175.706 176.094 0.585 0.000 1.072 289 V CA -0.699 61.861 62.300 0.433 0.000 0.937 289 V CB 2.002 33.968 31.823 0.237 0.000 1.013 289 V HN 0.986 nan 8.190 nan 0.000 0.430 290 A N 4.224 127.256 122.820 0.354 0.000 2.520 290 A HA 0.925 5.246 4.320 0.002 0.000 0.298 290 A C -1.631 175.929 177.584 -0.040 0.000 1.051 290 A CA -0.448 51.591 52.037 0.004 0.000 0.690 290 A CB 1.572 20.325 19.000 -0.412 0.000 1.281 290 A HN 0.718 nan 8.150 nan 0.000 0.402 291 L N 0.923 122.088 121.223 -0.097 0.000 2.354 291 L HA 0.911 5.252 4.340 0.002 0.000 0.264 291 L C 0.401 177.203 176.870 -0.113 0.000 1.008 291 L CA -0.335 54.450 54.840 -0.090 0.000 0.819 291 L CB 2.631 44.651 42.059 -0.064 0.000 1.339 291 L HN 1.329 nan 8.230 nan 0.000 0.420 292 G N 0.061 108.800 108.800 -0.102 0.000 2.350 292 G HA2 0.155 4.116 3.960 0.002 0.000 0.305 292 G HA3 0.155 4.116 3.960 0.002 0.000 0.305 292 G C -1.042 173.814 174.900 -0.075 0.000 1.479 292 G CA -0.919 44.130 45.100 -0.085 0.000 0.949 292 G HN 0.639 nan 8.290 nan 0.000 0.651 293 E N 0.151 120.322 120.200 -0.048 0.000 2.149 293 E HA -0.212 4.139 4.350 0.002 0.000 0.191 293 E C 0.877 177.450 176.600 -0.044 0.000 1.384 293 E CA 0.760 57.141 56.400 -0.032 0.000 0.698 293 E CB -1.149 28.535 29.700 -0.026 0.000 1.086 293 E HN 1.314 nan 8.360 nan 0.000 0.338 294 L N -2.406 118.777 121.223 -0.066 0.000 3.737 294 L HA -0.330 4.012 4.340 0.002 0.000 0.418 294 L C 0.557 177.341 176.870 -0.143 0.000 1.216 294 L CA 1.842 56.617 54.840 -0.109 0.000 0.915 294 L CB -1.770 40.267 42.059 -0.037 0.000 1.834 294 L HN 0.606 nan 8.230 nan 0.000 0.943 295 K N -0.856 119.462 120.400 -0.137 0.000 2.615 295 K HA 0.812 5.134 4.320 0.002 0.000 0.291 295 K C -1.334 175.195 176.600 -0.119 0.000 1.017 295 K CA -1.292 54.916 56.287 -0.131 0.000 0.882 295 K CB 2.183 34.630 32.500 -0.089 0.000 1.522 295 K HN -0.038 nan 8.250 nan 0.000 0.412 296 L N 0.541 121.703 121.223 -0.100 0.000 2.362 296 L HA 0.850 5.192 4.340 0.002 0.000 0.271 296 L C -1.573 175.289 176.870 -0.014 0.000 1.002 296 L CA -0.250 54.556 54.840 -0.056 0.000 0.818 296 L CB 2.065 44.090 42.059 -0.057 0.000 1.298 296 L HN 0.921 nan 8.230 nan 0.000 0.420 297 A N 3.927 126.779 122.820 0.053 0.000 2.374 297 A HA 0.967 5.288 4.320 0.002 0.000 0.305 297 A C -1.055 176.693 177.584 0.272 0.000 1.053 297 A CA -0.037 52.072 52.037 0.120 0.000 0.726 297 A CB 1.405 20.476 19.000 0.118 0.000 1.229 297 A HN 1.255 nan 8.150 nan 0.000 0.431 298 A N 1.491 124.413 122.820 0.170 0.000 2.386 298 A HA 0.774 5.096 4.320 0.002 0.000 0.311 298 A C -1.526 176.058 177.584 0.000 0.000 1.068 298 A CA -0.428 51.706 52.037 0.161 0.000 0.743 298 A CB 1.260 20.428 19.000 0.280 0.000 1.258 298 A HN 1.259 nan 8.150 nan 0.000 0.429 299 L N 2.286 123.397 121.223 -0.186 0.000 2.372 299 L HA 0.605 4.946 4.340 0.002 0.000 0.273 299 L C -0.855 175.994 176.870 -0.035 0.000 0.989 299 L CA -0.002 54.697 54.840 -0.234 0.000 0.841 299 L CB 0.970 42.613 42.059 -0.694 0.000 1.225 299 L HN 0.797 nan 8.230 nan 0.000 0.414 300 c N 2.771 121.447 118.600 0.127 0.000 2.562 300 c HA 0.812 5.383 4.570 0.002 0.000 0.332 300 c C -0.402 173.865 174.090 0.294 0.000 1.201 300 c CA -0.807 55.637 56.329 0.191 0.000 1.803 300 c CB 1.351 43.944 42.510 0.138 0.000 2.328 300 c HN 0.883 nan 8.230 nan 0.000 0.500 301 H N -1.227 117.900 119.070 0.096 0.000 3.046 301 H HA 0.482 5.039 4.556 0.002 0.000 0.361 301 H C 0.679 175.997 175.328 -0.017 0.000 1.235 301 H CA 0.429 56.442 56.048 -0.058 0.000 1.146 301 H CB 1.358 30.887 29.762 -0.387 0.000 1.859 301 H HN 0.652 nan 8.280 nan 0.000 0.548 302 G N 1.882 110.387 108.800 -0.492 0.000 2.604 302 G HA2 -0.132 3.830 3.960 0.002 0.000 0.216 302 G HA3 -0.132 3.830 3.960 0.002 0.000 0.216 302 G C 0.082 174.973 174.900 -0.014 0.000 1.265 302 G CA 0.524 45.496 45.100 -0.214 0.000 0.804 302 G HN 0.675 nan 8.290 nan 0.000 0.579 303 E N 0.638 120.890 120.200 0.086 0.000 2.351 303 E HA 0.292 4.643 4.350 0.002 0.000 0.255 303 E C -0.199 176.506 176.600 0.174 0.000 1.188 303 E CA 0.203 56.680 56.400 0.128 0.000 0.940 303 E CB 0.606 30.360 29.700 0.090 0.000 1.094 303 E HN 0.459 nan 8.360 nan 0.000 0.474 304 D N -1.136 119.327 120.400 0.105 0.000 2.501 304 D HA 0.076 4.717 4.640 0.002 0.000 0.224 304 D C -0.439 175.889 176.300 0.046 0.000 1.202 304 D CA -0.289 53.779 54.000 0.112 0.000 0.829 304 D CB 0.518 41.408 40.800 0.150 0.000 1.023 304 D HN 0.109 nan 8.370 nan 0.000 0.499 305 S N 0.423 116.086 115.700 -0.063 0.000 2.775 305 S HA 0.566 5.038 4.470 0.002 0.000 0.277 305 S C -1.350 173.090 174.600 -0.266 0.000 1.156 305 S CA -0.700 57.334 58.200 -0.276 0.000 1.081 305 S CB -0.009 63.059 63.200 -0.219 0.000 1.054 305 S HN 0.214 nan 8.310 nan 0.000 0.482 306 I N 3.675 124.050 120.570 -0.324 0.000 2.436 306 I HA 0.318 4.489 4.170 0.002 0.000 0.289 306 I C 0.121 176.109 176.117 -0.215 0.000 1.010 306 I CA -0.672 60.471 61.300 -0.263 0.000 1.098 306 I CB 2.286 40.081 38.000 -0.342 0.000 1.266 306 I HN 0.376 nan 8.210 nan 0.000 0.434 307 T N 6.976 121.437 114.554 -0.155 0.000 2.779 307 T HA 0.406 4.757 4.350 0.002 0.000 0.296 307 T C 0.232 174.890 174.700 -0.069 0.000 0.938 307 T CA -0.081 61.955 62.100 -0.106 0.000 1.119 307 T CB 0.023 68.847 68.868 -0.074 0.000 0.891 307 T HN 0.267 nan 8.240 nan 0.000 0.526 308 I N 7.742 128.283 120.570 -0.049 0.000 2.379 308 I HA 0.232 4.403 4.170 0.002 0.000 0.290 308 I C -1.512 174.616 176.117 0.017 0.000 1.063 308 I CA -1.990 59.303 61.300 -0.012 0.000 1.351 308 I CB 0.601 38.597 38.000 -0.008 0.000 1.410 308 I HN 0.378 nan 8.210 nan 0.000 0.505 309 P HA 0.109 nan 4.420 nan 0.000 0.276 309 P C -1.513 175.865 177.300 0.131 0.000 1.252 309 P CA -0.259 62.876 63.100 0.059 0.000 0.802 309 P CB 1.074 32.790 31.700 0.026 0.000 1.035 310 Y N 1.278 121.569 120.300 -0.016 0.000 2.350 310 Y HA 0.217 4.768 4.550 0.002 0.000 0.338 310 Y C 1.095 176.988 175.900 -0.011 0.000 0.961 310 Y CA -0.050 58.042 58.100 -0.013 0.000 1.100 310 Y CB 1.037 39.489 38.460 -0.013 0.000 1.179 310 Y HN 0.706 nan 8.280 nan 0.000 0.454 311 Q N 2.863 122.384 119.800 -0.466 0.000 1.786 311 Q HA -0.282 4.059 4.340 0.002 0.000 0.369 311 Q C 0.775 176.662 176.000 -0.189 0.000 0.796 311 Q CA 1.596 57.145 55.803 -0.422 0.000 0.877 311 Q CB -1.555 26.815 28.738 -0.613 0.000 3.276 311 Q HN 1.035 nan 8.270 nan 0.000 0.718 312 G N 0.130 108.837 108.800 -0.155 0.000 3.518 312 G HA2 0.310 4.271 3.960 0.002 0.000 0.273 312 G HA3 0.310 4.271 3.960 0.002 0.000 0.273 312 G C -0.348 174.520 174.900 -0.053 0.000 1.199 312 G CA 0.213 45.262 45.100 -0.085 0.000 0.899 312 G HN 0.222 nan 8.290 nan 0.000 0.533 313 S N 1.307 116.984 115.700 -0.038 0.000 2.589 313 S HA 0.407 4.879 4.470 0.002 0.000 0.306 313 S C 1.459 176.051 174.600 -0.014 0.000 1.221 313 S CA 0.487 58.683 58.200 -0.007 0.000 1.159 313 S CB -0.133 63.085 63.200 0.030 0.000 0.990 313 S HN 1.124 nan 8.310 nan 0.000 0.514 314 G N 4.354 113.143 108.800 -0.018 0.000 2.581 314 G HA2 -0.309 3.653 3.960 0.002 0.000 0.291 314 G HA3 -0.309 3.653 3.960 0.002 0.000 0.291 314 G C -0.369 174.513 174.900 -0.030 0.000 1.277 314 G CA 0.579 45.664 45.100 -0.024 0.000 0.959 314 G HN 0.786 nan 8.290 nan 0.000 0.554 315 K N 0.562 120.941 120.400 -0.035 0.000 2.098 315 K HA 0.670 4.991 4.320 0.002 0.000 0.257 315 K C 0.836 177.415 176.600 -0.034 0.000 0.999 315 K CA -0.027 56.236 56.287 -0.041 0.000 0.924 315 K CB 0.382 32.848 32.500 -0.056 0.000 1.028 315 K HN 1.196 nan 8.250 nan 0.000 0.466 316 G N 0.086 108.867 108.800 -0.031 0.000 2.634 316 G HA2 0.393 4.355 3.960 0.002 0.000 0.255 316 G HA3 0.393 4.355 3.960 0.002 0.000 0.255 316 G C -0.888 174.004 174.900 -0.014 0.000 1.205 316 G CA -0.859 44.233 45.100 -0.013 0.000 0.884 316 G HN 0.384 nan 8.290 nan 0.000 0.549 317 V N 0.085 120.007 119.914 0.015 0.000 2.483 317 V HA 0.576 4.697 4.120 0.002 0.000 0.295 317 V C 0.108 176.249 176.094 0.079 0.000 1.035 317 V CA -0.468 61.842 62.300 0.016 0.000 0.896 317 V CB 1.664 33.478 31.823 -0.015 0.000 0.986 317 V HN 0.703 nan 8.190 nan 0.000 0.447 318 S N 3.671 119.421 115.700 0.082 0.000 2.521 318 S HA 0.771 5.242 4.470 0.002 0.000 0.295 318 S C -1.017 173.789 174.600 0.343 0.000 1.098 318 S CA -0.346 57.994 58.200 0.234 0.000 0.999 318 S CB 1.263 64.572 63.200 0.180 0.000 1.034 318 S HN 0.430 nan 8.310 nan 0.000 0.483 319 F N 1.694 121.870 119.950 0.377 0.000 2.483 319 F HA 0.500 5.029 4.527 0.002 0.000 0.329 319 F C 0.589 176.502 175.800 0.188 0.000 1.064 319 F CA -0.731 57.461 58.000 0.320 0.000 0.986 319 F CB 1.234 40.303 39.000 0.115 0.000 1.218 319 F HN 0.412 nan 8.300 nan 0.000 0.484 320 Q N 2.262 122.107 119.800 0.075 0.000 2.257 320 Q HA 0.501 4.842 4.340 0.002 0.000 0.255 320 Q C -1.689 174.185 176.000 -0.209 0.000 0.920 320 Q CA -0.931 54.598 55.803 -0.457 0.000 0.927 320 Q CB 1.495 29.739 28.738 -0.822 0.000 1.229 320 Q HN 0.639 nan 8.270 nan 0.000 0.433 321 L N 5.183 126.268 121.223 -0.229 0.000 2.287 321 L HA 0.512 4.854 4.340 0.002 0.000 0.287 321 L C -1.615 175.105 176.870 -0.251 0.000 1.022 321 L CA -0.449 54.296 54.840 -0.158 0.000 0.814 321 L CB 1.732 43.750 42.059 -0.069 0.000 1.217 321 L HN 0.461 nan 8.230 nan 0.000 0.420 322 V N 5.430 125.171 119.914 -0.287 0.000 2.495 322 V HA 0.544 4.665 4.120 0.002 0.000 0.298 322 V C -0.350 175.603 176.094 -0.234 0.000 1.031 322 V CA -0.749 61.306 62.300 -0.408 0.000 0.871 322 V CB 1.675 32.964 31.823 -0.890 0.000 0.988 322 V HN 0.770 nan 8.190 nan 0.000 0.432 323 K N 5.399 125.684 120.400 -0.191 0.000 2.426 323 K HA 0.734 5.055 4.320 0.002 0.000 0.254 323 K C -1.907 174.624 176.600 -0.115 0.000 0.936 323 K CA -0.611 55.608 56.287 -0.115 0.000 0.801 323 K CB 1.570 34.022 32.500 -0.079 0.000 1.139 323 K HN 0.630 nan 8.250 nan 0.000 0.424 324 L N 3.178 124.344 121.223 -0.096 0.000 2.409 324 L HA 0.477 4.818 4.340 0.002 0.000 0.272 324 L C 0.414 177.226 176.870 -0.097 0.000 0.980 324 L CA -1.138 53.648 54.840 -0.091 0.000 0.826 324 L CB 2.087 44.095 42.059 -0.084 0.000 1.268 324 L HN 0.799 nan 8.230 nan 0.000 0.407 325 G N 0.989 109.740 108.800 -0.082 0.000 2.476 325 G HA2 0.388 4.350 3.960 0.002 0.000 0.269 325 G HA3 0.388 4.350 3.960 0.002 0.000 0.269 325 G C 1.135 175.919 174.900 -0.192 0.000 1.195 325 G CA -0.422 44.618 45.100 -0.101 0.000 0.843 325 G HN 0.506 nan 8.290 nan 0.000 0.545 326 V N -1.302 118.393 119.914 -0.363 0.000 2.380 326 V HA -0.078 4.043 4.120 0.002 0.000 0.251 326 V C 0.767 176.485 176.094 -0.626 0.000 1.063 326 V CA 0.833 62.744 62.300 -0.648 0.000 1.055 326 V CB -1.246 29.937 31.823 -1.068 0.000 0.657 326 V HN 0.549 nan 8.190 nan 0.000 0.455 327 W N 0.400 121.666 121.300 -0.056 0.000 2.391 327 W HA 0.530 5.192 4.660 0.002 0.000 0.311 327 W C 0.470 176.968 176.519 -0.036 0.000 1.087 327 W CA -1.071 56.249 57.345 -0.041 0.000 1.209 327 W CB 0.723 30.166 29.460 -0.027 0.000 1.273 327 W HN -0.155 nan 8.180 nan 0.000 0.482 328 K N 2.444 122.960 120.400 0.193 0.000 2.561 328 K HA 0.111 4.433 4.320 0.002 0.000 0.280 328 K C 0.072 176.726 176.600 0.089 0.000 0.975 328 K CA 0.795 57.138 56.287 0.094 0.000 1.024 328 K CB 0.492 33.037 32.500 0.076 0.000 0.883 328 K HN 0.500 nan 8.250 nan 0.000 0.496 329 S N 3.333 119.058 115.700 0.043 0.000 2.565 329 S HA 0.365 4.836 4.470 0.002 0.000 0.269 329 S C -2.474 172.130 174.600 0.006 0.000 1.153 329 S CA -1.244 56.976 58.200 0.033 0.000 0.835 329 S CB 1.654 64.882 63.200 0.047 0.000 1.122 329 S HN 0.438 nan 8.310 nan 0.000 0.462 330 P HA -0.058 nan 4.420 nan 0.000 0.219 330 P C 1.496 178.788 177.300 -0.014 0.000 1.146 330 P CA 1.858 64.953 63.100 -0.007 0.000 0.808 330 P CB -0.222 31.476 31.700 -0.004 0.000 0.779 331 T N -4.364 110.185 114.554 -0.009 0.000 2.962 331 T HA -0.084 4.268 4.350 0.002 0.000 0.270 331 T C 0.646 175.327 174.700 -0.031 0.000 1.088 331 T CA 0.453 62.544 62.100 -0.016 0.000 1.127 331 T CB -0.976 67.887 68.868 -0.008 0.000 0.883 331 T HN 0.013 nan 8.240 nan 0.000 0.493 332 D N 2.740 123.119 120.400 -0.035 0.000 2.449 332 D HA 0.439 5.080 4.640 0.002 0.000 0.236 332 D C 0.228 176.485 176.300 -0.073 0.000 1.149 332 D CA 0.490 54.455 54.000 -0.059 0.000 0.878 332 D CB 0.590 41.354 40.800 -0.061 0.000 1.198 332 D HN 0.586 nan 8.370 nan 0.000 0.446 333 M N -0.468 119.072 119.600 -0.100 0.000 3.012 333 M HA 0.391 4.872 4.480 0.002 0.000 0.272 333 M C -1.533 174.668 176.300 -0.165 0.000 1.187 333 M CA -0.920 54.313 55.300 -0.111 0.000 0.813 333 M CB 1.959 34.511 32.600 -0.080 0.000 1.626 333 M HN 0.175 nan 8.290 nan 0.000 0.507 334 Q N 0.635 120.332 119.800 -0.171 0.000 2.340 334 Q HA 0.872 5.213 4.340 0.002 0.000 0.276 334 Q C -1.969 173.904 176.000 -0.211 0.000 1.048 334 Q CA -0.163 55.495 55.803 -0.242 0.000 0.832 334 Q CB 2.287 30.854 28.738 -0.284 0.000 1.373 334 Q HN 1.410 nan 8.270 nan 0.000 0.409 335 S N 0.961 116.500 115.700 -0.269 0.000 2.633 335 S HA 0.472 4.944 4.470 0.002 0.000 0.271 335 S C -1.766 172.671 174.600 -0.271 0.000 1.112 335 S CA -0.995 57.077 58.200 -0.213 0.000 0.828 335 S CB 0.150 63.312 63.200 -0.064 0.000 1.086 335 S HN 0.582 nan 8.310 nan 0.000 0.461 336 W N 0.956 122.256 121.300 0.000 0.000 2.272 336 W HA 0.616 5.277 4.660 0.002 0.000 0.318 336 W C -0.407 176.134 176.519 0.038 0.000 1.255 336 W CA -0.332 57.026 57.345 0.021 0.000 1.200 336 W CB 1.267 30.732 29.460 0.009 0.000 1.170 336 W HN 0.569 nan 8.180 nan 0.000 0.549 337 V N 5.457 125.556 119.914 0.308 0.000 2.531 337 V HA 0.379 4.500 4.120 0.002 0.000 0.301 337 V C -1.903 174.344 176.094 0.255 0.000 1.034 337 V CA -2.372 60.056 62.300 0.214 0.000 0.865 337 V CB 1.831 33.739 31.823 0.140 0.000 0.995 337 V HN 0.315 nan 8.190 nan 0.000 0.424 338 P HA 0.226 nan 4.420 nan 0.000 0.278 338 P C -0.761 176.636 177.300 0.161 0.000 1.238 338 P CA -0.426 62.769 63.100 0.159 0.000 0.794 338 P CB 1.612 33.369 31.700 0.095 0.000 0.955 339 L N 2.558 123.890 121.223 0.182 0.000 2.331 339 L HA 0.238 4.579 4.340 0.002 0.000 0.278 339 L C 0.708 177.631 176.870 0.087 0.000 1.106 339 L CA 0.029 54.966 54.840 0.162 0.000 0.824 339 L CB 0.403 42.594 42.059 0.221 0.000 1.142 339 L HN 0.402 nan 8.230 nan 0.000 0.443 340 S N 2.381 118.117 115.700 0.060 0.000 2.563 340 S HA 0.133 4.604 4.470 0.002 0.000 0.284 340 S C 0.723 175.351 174.600 0.047 0.000 1.331 340 S CA 0.371 58.596 58.200 0.042 0.000 1.047 340 S CB 0.162 63.380 63.200 0.029 0.000 0.859 340 S HN 0.875 nan 8.310 nan 0.000 0.514 341 T N 0.372 114.951 114.554 0.041 0.000 3.415 341 T HA 0.349 4.700 4.350 0.002 0.000 0.282 341 T C -0.132 174.626 174.700 0.097 0.000 1.007 341 T CA -0.651 61.486 62.100 0.061 0.000 0.958 341 T CB 0.078 68.954 68.868 0.013 0.000 1.171 341 T HN 0.533 nan 8.240 nan 0.000 0.500 342 D N 0.906 121.371 120.400 0.108 0.000 2.333 342 D HA 0.039 4.681 4.640 0.002 0.000 0.208 342 D C 0.167 176.627 176.300 0.266 0.000 0.984 342 D CA 0.295 54.387 54.000 0.153 0.000 0.873 342 D CB 0.255 41.103 40.800 0.079 0.000 0.935 342 D HN 0.475 nan 8.370 nan 0.000 0.521 343 D N 1.351 121.858 120.400 0.178 0.000 2.359 343 D HA 0.083 4.725 4.640 0.002 0.000 0.230 343 D C -1.603 174.649 176.300 -0.079 0.000 1.118 343 D CA -1.872 52.156 54.000 0.046 0.000 0.844 343 D CB 2.325 43.117 40.800 -0.013 0.000 1.059 343 D HN -0.043 nan 8.370 nan 0.000 0.493 344 P HA -0.022 nan 4.420 nan 0.000 0.240 344 P C 1.170 178.256 177.300 -0.356 0.000 1.190 344 P CA 0.114 62.734 63.100 -0.801 0.000 0.781 344 P CB 0.866 31.787 31.700 -1.298 0.000 0.931 345 V N 1.267 121.055 119.914 -0.210 0.000 2.685 345 V HA -0.009 4.112 4.120 0.002 0.000 0.244 345 V C 1.723 177.765 176.094 -0.087 0.000 1.054 345 V CA 0.311 62.538 62.300 -0.122 0.000 1.076 345 V CB -0.656 31.118 31.823 -0.081 0.000 0.725 345 V HN 0.020 nan 8.190 nan 0.000 0.467 346 I N -0.841 119.675 120.570 -0.089 0.000 2.618 346 I HA 0.177 4.349 4.170 0.002 0.000 0.284 346 I C 1.001 177.086 176.117 -0.052 0.000 1.146 346 I CA 0.275 61.531 61.300 -0.074 0.000 1.425 346 I CB 0.308 38.262 38.000 -0.076 0.000 1.383 346 I HN 0.020 nan 8.210 nan 0.000 0.562 347 D N 5.280 125.656 120.400 -0.040 0.000 2.628 347 D HA 0.201 4.842 4.640 0.002 0.000 0.258 347 D C 0.439 176.715 176.300 -0.040 0.000 1.165 347 D CA 0.872 54.853 54.000 -0.030 0.000 0.991 347 D CB 0.622 41.413 40.800 -0.015 0.000 1.104 347 D HN 0.630 nan 8.370 nan 0.000 0.438 348 R N -0.300 120.177 120.500 -0.038 0.000 2.808 348 R HA 0.599 4.940 4.340 0.002 0.000 0.272 348 R C -0.860 175.376 176.300 -0.106 0.000 0.995 348 R CA -0.772 55.259 56.100 -0.114 0.000 0.917 348 R CB 1.975 32.151 30.300 -0.208 0.000 1.217 348 R HN 0.014 nan 8.270 nan 0.000 0.471 349 L N 1.945 123.052 121.223 -0.193 0.000 2.307 349 L HA 0.469 4.810 4.340 0.002 0.000 0.284 349 L C -1.076 175.656 176.870 -0.230 0.000 1.023 349 L CA -0.779 54.001 54.840 -0.100 0.000 0.810 349 L CB 0.990 43.023 42.059 -0.043 0.000 1.231 349 L HN 0.510 nan 8.230 nan 0.000 0.423 350 Y N 3.760 124.099 120.300 0.064 0.000 2.575 350 Y HA 0.421 4.972 4.550 0.002 0.000 0.326 350 Y C 0.040 176.085 175.900 0.240 0.000 0.979 350 Y CA -0.481 57.704 58.100 0.142 0.000 1.286 350 Y CB 0.900 39.460 38.460 0.166 0.000 1.093 350 Y HN 0.362 nan 8.280 nan 0.000 0.501 351 L N 2.329 123.729 121.223 0.295 0.000 2.439 351 L HA 0.469 4.810 4.340 0.002 0.000 0.261 351 L C 0.805 177.920 176.870 0.410 0.000 1.153 351 L CA 0.090 55.169 54.840 0.398 0.000 0.808 351 L CB 1.164 43.380 42.059 0.260 0.000 1.126 351 L HN 0.723 nan 8.230 nan 0.000 0.460 352 S N -0.601 115.337 115.700 0.397 0.000 5.007 352 S HA 0.159 4.630 4.470 0.002 0.000 0.151 352 S C -0.121 174.389 174.600 -0.151 0.000 1.182 352 S CA -0.217 58.026 58.200 0.071 0.000 1.145 352 S CB 0.794 64.008 63.200 0.022 0.000 2.073 352 S HN 0.462 nan 8.310 nan 0.000 0.745 353 S N 1.606 117.000 115.700 -0.510 0.000 2.647 353 S HA 0.665 5.137 4.470 0.002 0.000 0.300 353 S C -1.919 172.280 174.600 -0.668 0.000 1.129 353 S CA -0.562 57.408 58.200 -0.383 0.000 1.029 353 S CB 0.428 63.540 63.200 -0.147 0.000 1.007 353 S HN 0.594 nan 8.310 nan 0.000 0.484 354 H N 3.588 122.709 119.070 0.086 0.000 2.759 354 H HA 0.434 4.991 4.556 0.003 0.000 0.354 354 H C -0.653 174.810 175.328 0.226 0.000 1.074 354 H CA -0.731 55.402 56.048 0.141 0.000 1.226 354 H CB 1.460 31.293 29.762 0.118 0.000 1.648 354 H HN 0.493 nan 8.280 nan 0.000 0.529 355 R N 1.266 121.953 120.500 0.312 0.000 2.445 355 R HA 0.575 4.916 4.340 0.002 0.000 0.308 355 R C 0.333 176.691 176.300 0.098 0.000 0.961 355 R CA -0.667 55.561 56.100 0.213 0.000 0.862 355 R CB 2.224 32.545 30.300 0.035 0.000 1.144 355 R HN 0.718 nan 8.270 nan 0.000 0.447 356 G N 0.820 109.586 108.800 -0.058 0.000 3.175 356 G HA2 0.653 4.614 3.960 0.002 0.000 0.255 356 G HA3 0.653 4.614 3.960 0.002 0.000 0.255 356 G C -0.914 173.646 174.900 -0.567 0.000 1.352 356 G CA -0.540 44.203 45.100 -0.596 0.000 1.037 356 G HN 0.431 nan 8.290 nan 0.000 0.556 357 V N -2.569 116.941 119.914 -0.674 0.000 3.007 357 V HA 0.773 4.895 4.120 0.002 0.000 0.311 357 V C -0.861 174.957 176.094 -0.460 0.000 1.120 357 V CA -1.092 60.901 62.300 -0.513 0.000 0.980 357 V CB 1.817 33.274 31.823 -0.610 0.000 1.033 357 V HN 0.643 nan 8.190 nan 0.000 0.429 358 I N 2.864 123.255 120.570 -0.299 0.000 2.389 358 I HA 0.859 5.031 4.170 0.002 0.000 0.288 358 I C 0.107 176.154 176.117 -0.116 0.000 0.999 358 I CA -0.594 60.574 61.300 -0.220 0.000 1.129 358 I CB 1.658 39.553 38.000 -0.176 0.000 1.288 358 I HN 1.052 nan 8.210 nan 0.000 0.444 359 A N 4.086 126.865 122.820 -0.069 0.000 2.486 359 A HA 0.546 4.868 4.320 0.002 0.000 0.300 359 A C -0.378 177.215 177.584 0.015 0.000 1.048 359 A CA -0.486 51.560 52.037 0.016 0.000 0.696 359 A CB 1.098 20.173 19.000 0.124 0.000 1.278 359 A HN 0.818 nan 8.150 nan 0.000 0.405 360 D N 0.898 121.315 120.400 0.029 0.000 2.751 360 D HA -0.213 4.428 4.640 0.002 0.000 0.233 360 D C 0.391 176.691 176.300 0.001 0.000 1.149 360 D CA 1.797 55.812 54.000 0.025 0.000 0.682 360 D CB -0.940 39.889 40.800 0.049 0.000 1.068 360 D HN 0.959 nan 8.370 nan 0.000 0.429 361 N N -0.390 118.300 118.700 -0.016 0.000 2.741 361 N HA -0.256 4.486 4.740 0.002 0.000 0.250 361 N C -0.423 175.061 175.510 -0.044 0.000 1.115 361 N CA 1.682 54.714 53.050 -0.029 0.000 0.724 361 N CB -0.490 37.988 38.487 -0.014 0.000 1.090 361 N HN 0.758 nan 8.380 nan 0.000 0.558 362 Q N -0.419 119.341 119.800 -0.066 0.000 2.304 362 Q HA 0.704 5.045 4.340 0.002 0.000 0.270 362 Q C -1.248 174.646 176.000 -0.177 0.000 1.035 362 Q CA -0.562 55.184 55.803 -0.095 0.000 0.781 362 Q CB 1.529 30.221 28.738 -0.077 0.000 1.261 362 Q HN 0.291 nan 8.270 nan 0.000 0.444 363 A N 4.137 126.819 122.820 -0.230 0.000 2.290 363 A HA 0.612 4.933 4.320 0.002 0.000 0.310 363 A C -0.950 176.299 177.584 -0.560 0.000 1.202 363 A CA -0.456 51.291 52.037 -0.484 0.000 0.837 363 A CB 0.708 19.382 19.000 -0.544 0.000 1.139 363 A HN 0.734 nan 8.150 nan 0.000 0.509 364 K N 1.763 121.720 120.400 -0.738 0.000 2.371 364 K HA 0.520 4.841 4.320 0.002 0.000 0.251 364 K C -1.600 174.613 176.600 -0.645 0.000 0.934 364 K CA -0.442 55.542 56.287 -0.504 0.000 0.798 364 K CB 2.095 34.390 32.500 -0.342 0.000 1.204 364 K HN 0.778 nan 8.250 nan 0.000 0.427 365 W N 0.414 121.648 121.300 -0.111 0.000 3.033 365 W HA 0.527 5.188 4.660 0.002 0.000 0.336 365 W C -0.952 175.528 176.519 -0.065 0.000 1.173 365 W CA -0.870 56.419 57.345 -0.092 0.000 1.185 365 W CB 2.187 31.575 29.460 -0.121 0.000 1.425 365 W HN 0.590 nan 8.180 nan 0.000 0.536 366 A N 2.395 125.346 122.820 0.218 0.000 2.303 366 A HA 0.800 5.121 4.320 0.002 0.000 0.320 366 A C -0.860 176.783 177.584 0.099 0.000 1.192 366 A CA -0.551 51.596 52.037 0.184 0.000 0.821 366 A CB 1.206 20.346 19.000 0.233 0.000 1.188 366 A HN 0.720 nan 8.150 nan 0.000 0.492 367 V N -0.167 119.771 119.914 0.040 0.000 2.888 367 V HA 0.718 4.839 4.120 0.002 0.000 0.309 367 V C -3.278 172.872 176.094 0.094 0.000 1.114 367 V CA -2.654 59.615 62.300 -0.051 0.000 0.940 367 V CB 1.831 33.469 31.823 -0.308 0.000 1.021 367 V HN 0.583 nan 8.190 nan 0.000 0.426 368 P HA 0.318 nan 4.420 nan 0.000 0.264 368 P C -0.441 176.954 177.300 0.157 0.000 1.193 368 P CA 0.767 63.978 63.100 0.184 0.000 0.763 368 P CB 0.404 32.353 31.700 0.415 0.000 0.810 369 T N 1.597 116.187 114.554 0.060 0.000 2.921 369 T HA 0.462 4.813 4.350 0.002 0.000 0.297 369 T C -0.276 174.419 174.700 -0.008 0.000 1.013 369 T CA -0.681 61.440 62.100 0.034 0.000 0.990 369 T CB 1.096 69.947 68.868 -0.028 0.000 1.023 369 T HN 0.332 nan 8.240 nan 0.000 0.447 370 T N 1.569 116.144 114.554 0.036 0.000 2.922 370 T HA 0.761 5.112 4.350 0.002 0.000 0.285 370 T C -0.175 174.519 174.700 -0.010 0.000 1.005 370 T CA -0.971 61.140 62.100 0.018 0.000 1.061 370 T CB 0.999 69.901 68.868 0.057 0.000 1.007 370 T HN 0.521 nan 8.240 nan 0.000 0.502 371 R N 0.517 121.032 120.500 0.025 0.000 2.673 371 R HA 0.434 4.775 4.340 0.002 0.000 0.281 371 R C 1.362 177.703 176.300 0.067 0.000 0.991 371 R CA -0.550 55.568 56.100 0.030 0.000 0.896 371 R CB 1.620 31.936 30.300 0.028 0.000 1.201 371 R HN 0.933 nan 8.270 nan 0.000 0.457 372 T N -2.827 111.741 114.554 0.022 0.000 3.051 372 T HA -0.134 4.217 4.350 0.002 0.000 0.269 372 T C 0.907 175.624 174.700 0.029 0.000 1.127 372 T CA 1.324 63.430 62.100 0.009 0.000 1.107 372 T CB -0.186 68.668 68.868 -0.024 0.000 0.898 372 T HN 0.681 nan 8.240 nan 0.000 0.517 373 D N 1.561 122.008 120.400 0.080 0.000 2.358 373 D HA -0.001 4.640 4.640 0.002 0.000 0.224 373 D C 1.015 177.368 176.300 0.088 0.000 1.123 373 D CA 0.067 54.117 54.000 0.083 0.000 0.833 373 D CB -0.174 40.688 40.800 0.103 0.000 0.946 373 D HN 0.488 nan 8.370 nan 0.000 0.505 374 D N 1.537 122.011 120.400 0.122 0.000 2.117 374 D HA -0.242 4.400 4.640 0.002 0.000 0.197 374 D C 1.543 177.736 176.300 -0.178 0.000 0.987 374 D CA 1.074 55.068 54.000 -0.010 0.000 0.829 374 D CB -0.103 40.759 40.800 0.104 0.000 0.961 374 D HN 0.019 nan 8.370 nan 0.000 0.460 375 K N 0.033 120.372 120.400 -0.101 0.000 2.057 375 K HA -0.008 4.314 4.320 0.002 0.000 0.206 375 K C 2.292 178.835 176.600 -0.094 0.000 1.050 375 K CA 0.327 56.554 56.287 -0.101 0.000 0.935 375 K CB -0.749 31.710 32.500 -0.068 0.000 0.715 375 K HN 0.251 nan 8.250 nan 0.000 0.439 376 L N 1.477 122.656 121.223 -0.075 0.000 2.042 376 L HA -0.186 4.156 4.340 0.002 0.000 0.210 376 L C 2.010 178.827 176.870 -0.087 0.000 1.076 376 L CA 1.813 56.618 54.840 -0.058 0.000 0.749 376 L CB -0.064 41.978 42.059 -0.028 0.000 0.893 376 L HN 0.043 nan 8.230 nan 0.000 0.432 377 R N -2.086 118.314 120.500 -0.166 0.000 2.254 377 R HA 0.211 4.552 4.340 0.002 0.000 0.193 377 R C 1.308 177.430 176.300 -0.296 0.000 0.929 377 R CA 0.473 56.441 56.100 -0.220 0.000 1.038 377 R CB 0.163 30.306 30.300 -0.262 0.000 1.009 377 R HN 0.305 nan 8.270 nan 0.000 0.512 378 M N -0.607 118.780 119.600 -0.356 0.000 2.279 378 M HA 0.133 4.614 4.480 0.002 0.000 0.306 378 M C 1.341 177.594 176.300 -0.078 0.000 0.965 378 M CA 0.403 55.547 55.300 -0.260 0.000 1.038 378 M CB 0.717 33.062 32.600 -0.425 0.000 1.636 378 M HN -0.076 nan 8.290 nan 0.000 0.574 379 E N 1.485 121.643 120.200 -0.069 0.000 2.065 379 E HA -0.163 4.188 4.350 0.002 0.000 0.201 379 E C 1.581 178.227 176.600 0.077 0.000 1.016 379 E CA 2.683 59.093 56.400 0.017 0.000 0.818 379 E CB -0.019 29.673 29.700 -0.012 0.000 0.749 379 E HN 0.357 nan 8.360 nan 0.000 0.453 380 T N -0.328 114.240 114.554 0.024 0.000 2.708 380 T HA -0.222 4.130 4.350 0.002 0.000 0.266 380 T C 2.035 176.751 174.700 0.026 0.000 1.037 380 T CA 1.303 63.415 62.100 0.020 0.000 1.146 380 T CB -0.835 68.031 68.868 -0.003 0.000 0.865 380 T HN 0.464 nan 8.240 nan 0.000 0.435 381 c N 0.920 119.537 118.600 0.028 0.000 2.429 381 c HA -0.047 4.524 4.570 0.002 0.000 0.277 381 c C 2.345 176.475 174.090 0.067 0.000 1.262 381 c CA 0.374 56.721 56.329 0.030 0.000 1.733 381 c CB -1.657 40.870 42.510 0.029 0.000 2.010 381 c HN 0.568 nan 8.230 nan 0.000 0.483 382 F N 1.528 121.460 119.950 -0.031 0.000 2.146 382 F HA -0.080 4.448 4.527 0.002 0.000 0.298 382 F C 2.468 178.258 175.800 -0.017 0.000 1.096 382 F CA 2.077 60.068 58.000 -0.016 0.000 1.275 382 F CB -0.589 38.398 39.000 -0.021 0.000 1.008 382 F HN 0.330 nan 8.300 nan 0.000 0.480 383 Q N -0.392 119.401 119.800 -0.011 0.000 2.079 383 Q HA -0.196 4.145 4.340 0.002 0.000 0.200 383 Q C 2.229 178.139 176.000 -0.149 0.000 0.974 383 Q CA 1.351 57.090 55.803 -0.106 0.000 0.840 383 Q CB -0.262 28.489 28.738 0.020 0.000 0.898 383 Q HN 0.439 nan 8.270 nan 0.000 0.430 384 Q N 0.312 120.056 119.800 -0.094 0.000 2.016 384 Q HA -0.105 4.236 4.340 0.002 0.000 0.200 384 Q C 2.180 178.109 176.000 -0.117 0.000 0.978 384 Q CA 1.564 57.317 55.803 -0.085 0.000 0.833 384 Q CB -0.508 28.198 28.738 -0.053 0.000 0.895 384 Q HN 0.381 nan 8.270 nan 0.000 0.427 385 A N 0.222 122.961 122.820 -0.135 0.000 1.940 385 A HA -0.185 4.136 4.320 0.002 0.000 0.219 385 A C 2.375 179.834 177.584 -0.207 0.000 1.176 385 A CA 1.481 53.436 52.037 -0.137 0.000 0.631 385 A CB -0.866 18.072 19.000 -0.103 0.000 0.814 385 A HN 0.475 nan 8.150 nan 0.000 0.446 386 c N -0.616 117.780 118.600 -0.340 0.000 2.511 386 c HA 0.078 4.649 4.570 0.002 0.000 0.277 386 c C 2.358 176.319 174.090 -0.215 0.000 1.451 386 c CA 0.719 56.833 56.329 -0.359 0.000 1.735 386 c CB -1.324 40.838 42.510 -0.581 0.000 1.704 386 c HN 0.570 nan 8.230 nan 0.000 0.571 387 K N 0.490 120.795 120.400 -0.158 0.000 2.262 387 K HA 0.101 4.422 4.320 0.002 0.000 0.200 387 K C 1.623 178.170 176.600 -0.087 0.000 1.049 387 K CA 0.610 56.834 56.287 -0.105 0.000 0.979 387 K CB -0.026 32.427 32.500 -0.078 0.000 0.773 387 K HN 0.530 nan 8.250 nan 0.000 0.474 388 G N 1.410 110.156 108.800 -0.090 0.000 2.481 388 G HA2 -0.085 3.876 3.960 0.002 0.000 0.251 388 G HA3 -0.085 3.876 3.960 0.002 0.000 0.251 388 G C 0.537 175.391 174.900 -0.076 0.000 1.492 388 G CA -0.201 44.861 45.100 -0.064 0.000 1.060 388 G HN 0.019 nan 8.290 nan 0.000 0.553 389 K N -0.298 120.074 120.400 -0.048 0.000 2.026 389 K HA -0.106 4.215 4.320 0.002 0.000 0.208 389 K C 2.430 178.889 176.600 -0.235 0.000 1.048 389 K CA 1.636 57.894 56.287 -0.048 0.000 0.929 389 K CB -0.430 32.117 32.500 0.079 0.000 0.713 389 K HN 0.584 nan 8.250 nan 0.000 0.439 390 I N -0.147 120.248 120.570 -0.292 0.000 2.953 390 I HA -0.245 3.927 4.170 0.002 0.000 0.271 390 I C 2.314 178.200 176.117 -0.386 0.000 1.286 390 I CA 1.053 62.047 61.300 -0.511 0.000 1.449 390 I CB -0.555 37.288 38.000 -0.261 0.000 1.086 390 I HN 0.193 nan 8.210 nan 0.000 0.483 391 Q N 2.089 121.730 119.800 -0.264 0.000 2.197 391 Q HA -0.300 4.041 4.340 0.002 0.000 0.211 391 Q C 2.326 178.222 176.000 -0.173 0.000 0.993 391 Q CA 2.619 58.305 55.803 -0.194 0.000 0.883 391 Q CB -0.187 28.469 28.738 -0.137 0.000 0.916 391 Q HN 0.732 nan 8.270 nan 0.000 0.418 392 A N 0.991 123.686 122.820 -0.209 0.000 1.851 392 A HA -0.229 4.093 4.320 0.002 0.000 0.216 392 A C 2.078 179.590 177.584 -0.121 0.000 1.195 392 A CA 1.585 53.537 52.037 -0.141 0.000 0.622 392 A CB -1.059 17.864 19.000 -0.128 0.000 0.831 392 A HN 0.574 nan 8.150 nan 0.000 0.444 393 L N -0.392 120.708 121.223 -0.204 0.000 2.042 393 L HA -0.277 4.065 4.340 0.002 0.000 0.210 393 L C 2.639 179.500 176.870 -0.016 0.000 1.076 393 L CA 2.067 56.853 54.840 -0.090 0.000 0.749 393 L CB -0.421 41.563 42.059 -0.125 0.000 0.893 393 L HN 0.572 nan 8.230 nan 0.000 0.432 394 c N -0.108 118.459 118.600 -0.055 0.000 2.413 394 c HA -0.184 4.387 4.570 0.002 0.000 0.276 394 c C 2.442 176.559 174.090 0.046 0.000 1.236 394 c CA 0.896 57.230 56.329 0.008 0.000 1.735 394 c CB -0.947 41.482 42.510 -0.136 0.000 2.031 394 c HN 0.561 nan 8.230 nan 0.000 0.474 395 E N 0.866 121.066 120.200 -0.000 0.000 2.021 395 E HA -0.136 4.215 4.350 0.002 0.000 0.200 395 E C 0.714 177.335 176.600 0.034 0.000 1.015 395 E CA 1.158 57.567 56.400 0.015 0.000 0.824 395 E CB -0.168 29.529 29.700 -0.005 0.000 0.762 395 E HN 0.680 nan 8.360 nan 0.000 0.454 396 N N 0.741 119.459 118.700 0.031 0.000 2.776 396 N HA 0.242 4.983 4.740 0.002 0.000 0.245 396 N C -2.699 172.846 175.510 0.058 0.000 1.121 396 N CA -1.197 51.877 53.050 0.041 0.000 0.852 396 N CB 1.607 40.113 38.487 0.032 0.000 1.142 396 N HN 0.003 nan 8.380 nan 0.000 0.514 397 P HA 0.205 nan 4.420 nan 0.000 0.282 397 P C 0.141 177.507 177.300 0.109 0.000 1.249 397 P CA -0.301 62.865 63.100 0.110 0.000 0.806 397 P CB 1.386 33.167 31.700 0.134 0.000 0.984 398 E N -0.053 120.233 120.200 0.143 0.000 2.489 398 E HA 0.047 4.399 4.350 0.002 0.000 0.204 398 E C -0.465 176.267 176.600 0.220 0.000 1.006 398 E CA 0.033 56.517 56.400 0.141 0.000 0.936 398 E CB 0.154 29.921 29.700 0.113 0.000 1.002 398 E HN 0.480 nan 8.360 nan 0.000 0.488 399 W N 2.063 123.373 121.300 0.017 0.000 2.335 399 W HA 0.419 5.080 4.660 0.002 0.000 0.306 399 W C 1.288 177.769 176.519 -0.062 0.000 1.216 399 W CA -0.562 56.778 57.345 -0.010 0.000 1.237 399 W CB 0.535 29.993 29.460 -0.003 0.000 1.243 399 W HN 0.035 nan 8.180 nan 0.000 0.493 400 A N 8.539 131.269 122.820 -0.150 0.000 1.887 400 A HA -0.295 4.026 4.320 0.002 0.000 0.225 400 A C -0.146 177.135 177.584 -0.505 0.000 1.464 400 A CA 2.696 54.565 52.037 -0.281 0.000 0.717 400 A CB -2.171 16.743 19.000 -0.143 0.000 0.848 400 A HN 0.621 nan 8.150 nan 0.000 0.477 401 P HA -0.151 nan 4.420 nan 0.000 0.217 401 P C 1.570 178.548 177.300 -0.537 0.000 1.148 401 P CA 1.490 64.045 63.100 -0.909 0.000 0.828 401 P CB -0.221 30.575 31.700 -1.506 0.000 0.783 402 L N 0.171 121.116 121.223 -0.464 0.000 2.131 402 L HA -0.065 4.276 4.340 0.002 0.000 0.206 402 L C 2.648 179.454 176.870 -0.107 0.000 1.087 402 L CA 1.518 56.245 54.840 -0.188 0.000 0.767 402 L CB -0.809 41.269 42.059 0.032 0.000 0.917 402 L HN 0.056 nan 8.230 nan 0.000 0.441 403 K N -1.230 119.116 120.400 -0.089 0.000 2.486 403 K HA -0.097 4.225 4.320 0.002 0.000 0.194 403 K C 1.077 177.639 176.600 -0.064 0.000 1.033 403 K CA 0.860 57.124 56.287 -0.038 0.000 1.004 403 K CB -0.014 32.482 32.500 -0.007 0.000 0.798 403 K HN 0.120 nan 8.250 nan 0.000 0.495 404 D N 1.540 121.870 120.400 -0.117 0.000 2.363 404 D HA 0.021 4.663 4.640 0.002 0.000 0.214 404 D C -0.358 175.871 176.300 -0.119 0.000 1.093 404 D CA 0.000 53.938 54.000 -0.104 0.000 0.837 404 D CB 0.082 40.811 40.800 -0.118 0.000 0.948 404 D HN 0.191 nan 8.370 nan 0.000 0.507 405 N N 1.383 119.998 118.700 -0.141 0.000 2.747 405 N HA -0.158 4.584 4.740 0.002 0.000 0.249 405 N C -0.637 174.734 175.510 -0.232 0.000 1.107 405 N CA 0.673 53.615 53.050 -0.180 0.000 0.707 405 N CB -0.462 37.954 38.487 -0.117 0.000 1.054 405 N HN 0.305 nan 8.380 nan 0.000 0.555 406 R N 0.359 120.708 120.500 -0.252 0.000 2.664 406 R HA 0.566 4.907 4.340 0.002 0.000 0.286 406 R C 0.549 176.686 176.300 -0.271 0.000 0.967 406 R CA -0.624 55.339 56.100 -0.228 0.000 0.933 406 R CB 1.075 31.265 30.300 -0.184 0.000 1.146 406 R HN 0.116 nan 8.270 nan 0.000 0.468 407 I N 3.853 124.315 120.570 -0.179 0.000 2.388 407 I HA 0.253 4.425 4.170 0.002 0.000 0.281 407 I C -2.071 174.102 176.117 0.092 0.000 1.046 407 I CA -2.092 59.151 61.300 -0.094 0.000 1.187 407 I CB 1.465 39.400 38.000 -0.109 0.000 1.351 407 I HN 0.109 nan 8.210 nan 0.000 0.472 408 P HA 0.040 nan 4.420 nan 0.000 0.268 408 P C -0.275 177.056 177.300 0.050 0.000 1.208 408 P CA 0.037 63.141 63.100 0.006 0.000 0.777 408 P CB 0.693 32.367 31.700 -0.042 0.000 0.875 409 S N 1.090 116.722 115.700 -0.115 0.000 2.726 409 S HA 0.547 5.018 4.470 0.002 0.000 0.308 409 S C -1.144 173.325 174.600 -0.217 0.000 1.115 409 S CA -0.709 57.327 58.200 -0.274 0.000 0.965 409 S CB 0.578 63.314 63.200 -0.774 0.000 1.145 409 S HN 0.240 nan 8.310 nan 0.000 0.532 410 Y N 0.559 120.883 120.300 0.038 0.000 2.425 410 Y HA 0.564 5.115 4.550 0.002 0.000 0.347 410 Y C 1.084 177.067 175.900 0.139 0.000 0.976 410 Y CA -0.043 58.142 58.100 0.142 0.000 1.190 410 Y CB 0.835 39.424 38.460 0.215 0.000 1.136 410 Y HN 0.959 nan 8.280 nan 0.000 0.517 411 G N 1.962 110.877 108.800 0.192 0.000 2.400 411 G HA2 0.575 4.536 3.960 0.002 0.000 0.333 411 G HA3 0.575 4.536 3.960 0.002 0.000 0.333 411 G C -1.469 173.531 174.900 0.165 0.000 1.143 411 G CA -0.677 44.483 45.100 0.100 0.000 0.914 411 G HN 0.410 nan 8.290 nan 0.000 0.480 412 V N 2.380 122.378 119.914 0.140 0.000 2.407 412 V HA 0.318 4.440 4.120 0.002 0.000 0.291 412 V C -0.674 175.452 176.094 0.054 0.000 1.018 412 V CA -0.690 61.697 62.300 0.147 0.000 0.842 412 V CB 1.295 33.270 31.823 0.253 0.000 0.996 412 V HN 0.517 nan 8.190 nan 0.000 0.426 413 L N 5.147 126.404 121.223 0.057 0.000 2.275 413 L HA 0.679 5.020 4.340 0.002 0.000 0.288 413 L C 0.452 177.372 176.870 0.083 0.000 1.046 413 L CA 0.602 55.458 54.840 0.027 0.000 0.805 413 L CB 1.713 43.744 42.059 -0.047 0.000 1.193 413 L HN 0.856 nan 8.230 nan 0.000 0.426 414 S N 2.394 118.106 115.700 0.020 0.000 2.548 414 S HA 0.954 5.425 4.470 0.002 0.000 0.286 414 S C -0.889 173.716 174.600 0.010 0.000 1.098 414 S CA -0.778 57.414 58.200 -0.012 0.000 0.930 414 S CB 2.085 65.238 63.200 -0.079 0.000 1.070 414 S HN 0.192 nan 8.310 nan 0.000 0.480 415 V N 1.544 121.462 119.914 0.006 0.000 2.686 415 V HA 0.449 4.571 4.120 0.002 0.000 0.306 415 V C -0.947 175.141 176.094 -0.011 0.000 1.065 415 V CA -0.795 61.517 62.300 0.021 0.000 0.894 415 V CB 1.897 33.768 31.823 0.080 0.000 1.004 415 V HN 1.040 nan 8.190 nan 0.000 0.424 416 D N 3.266 123.662 120.400 -0.006 0.000 2.343 416 D HA 0.222 4.863 4.640 0.002 0.000 0.255 416 D C 0.865 177.159 176.300 -0.010 0.000 1.187 416 D CA 0.053 54.046 54.000 -0.012 0.000 0.875 416 D CB 1.568 42.366 40.800 -0.003 0.000 1.136 416 D HN 0.525 nan 8.370 nan 0.000 0.469 417 L N 2.550 123.761 121.223 -0.020 0.000 2.478 417 L HA -0.048 4.293 4.340 0.002 0.000 0.223 417 L C 1.096 177.956 176.870 -0.017 0.000 1.140 417 L CA 0.320 55.148 54.840 -0.020 0.000 0.842 417 L CB -0.260 41.779 42.059 -0.033 0.000 0.953 417 L HN 0.308 nan 8.230 nan 0.000 0.452 418 S N -0.728 114.965 115.700 -0.012 0.000 2.489 418 S HA 0.287 4.758 4.470 0.002 0.000 0.291 418 S C 0.250 174.847 174.600 -0.004 0.000 1.151 418 S CA -0.686 57.509 58.200 -0.008 0.000 1.082 418 S CB 1.867 65.064 63.200 -0.005 0.000 1.019 418 S HN 0.124 nan 8.310 nan 0.000 0.492 419 L N 2.941 124.162 121.223 -0.004 0.000 2.798 419 L HA 0.016 4.358 4.340 0.002 0.000 0.254 419 L C 1.490 178.361 176.870 0.003 0.000 1.176 419 L CA 0.126 54.966 54.840 0.000 0.000 0.991 419 L CB -1.006 41.053 42.059 -0.000 0.000 1.225 419 L HN 0.920 nan 8.230 nan 0.000 0.420 420 T N -1.107 113.448 114.554 0.002 0.000 2.803 420 T HA -0.111 4.241 4.350 0.002 0.000 0.269 420 T C 0.717 175.420 174.700 0.006 0.000 1.052 420 T CA 1.371 63.473 62.100 0.004 0.000 1.136 420 T CB -0.222 68.648 68.868 0.004 0.000 0.864 420 T HN 0.379 nan 8.240 nan 0.000 0.467 421 V N -1.355 118.562 119.914 0.006 0.000 3.113 421 V HA 0.549 4.670 4.120 0.002 0.000 0.316 421 V C -0.328 175.772 176.094 0.010 0.000 1.125 421 V CA -1.697 60.609 62.300 0.008 0.000 1.026 421 V CB 2.017 33.845 31.823 0.009 0.000 1.080 421 V HN 0.140 nan 8.190 nan 0.000 0.444 422 E N 1.310 121.517 120.200 0.012 0.000 2.417 422 E HA 0.145 4.496 4.350 0.002 0.000 0.261 422 E C -0.581 176.032 176.600 0.020 0.000 1.000 422 E CA -0.311 56.099 56.400 0.016 0.000 0.919 422 E CB 0.562 30.272 29.700 0.016 0.000 0.955 422 E HN 0.693 nan 8.360 nan 0.000 0.455 423 L N 5.748 126.985 121.223 0.024 0.000 2.678 423 L HA 0.027 4.369 4.340 0.002 0.000 0.276 423 L C 0.436 177.332 176.870 0.043 0.000 1.142 423 L CA 0.804 55.662 54.840 0.031 0.000 0.961 423 L CB -0.146 41.932 42.059 0.033 0.000 1.291 423 L HN 0.459 nan 8.230 nan 0.000 0.476 424 K N 4.057 124.480 120.400 0.038 0.000 2.498 424 K HA 0.513 4.834 4.320 0.002 0.000 0.254 424 K C -0.988 175.633 176.600 0.034 0.000 0.933 424 K CA -0.712 55.602 56.287 0.044 0.000 0.806 424 K CB 1.789 34.310 32.500 0.034 0.000 1.301 424 K HN 0.340 nan 8.250 nan 0.000 0.432 425 I N 4.586 125.179 120.570 0.038 0.000 2.301 425 I HA 0.169 4.341 4.170 0.002 0.000 0.292 425 I C 0.049 176.165 176.117 -0.003 0.000 1.046 425 I CA -0.366 60.934 61.300 0.001 0.000 1.282 425 I CB 0.925 38.893 38.000 -0.054 0.000 1.409 425 I HN 0.381 nan 8.210 nan 0.000 0.484 426 K N 6.900 127.296 120.400 -0.007 0.000 2.118 426 K HA 0.677 4.999 4.320 0.002 0.000 0.264 426 K C -0.634 175.952 176.600 -0.023 0.000 1.000 426 K CA -0.490 55.792 56.287 -0.009 0.000 0.929 426 K CB 1.630 34.127 32.500 -0.006 0.000 1.021 426 K HN 0.470 nan 8.250 nan 0.000 0.463 427 I N 0.976 121.528 120.570 -0.029 0.000 2.582 427 I HA 0.473 4.644 4.170 0.002 0.000 0.292 427 I C -0.820 175.243 176.117 -0.089 0.000 1.066 427 I CA -0.896 60.373 61.300 -0.051 0.000 1.053 427 I CB 2.177 40.145 38.000 -0.052 0.000 1.241 427 I HN 0.641 nan 8.210 nan 0.000 0.421 428 A N 3.833 126.570 122.820 -0.139 0.000 2.469 428 A HA 0.974 5.296 4.320 0.002 0.000 0.299 428 A C -0.699 176.548 177.584 -0.562 0.000 1.098 428 A CA -0.471 51.371 52.037 -0.325 0.000 0.737 428 A CB 2.015 20.865 19.000 -0.249 0.000 1.312 428 A HN 0.796 nan 8.150 nan 0.000 0.414 429 S N -0.691 114.463 115.700 -0.909 0.000 2.567 429 S HA 0.892 5.363 4.470 0.002 0.000 0.270 429 S C -0.475 173.686 174.600 -0.732 0.000 1.152 429 S CA -0.109 57.635 58.200 -0.759 0.000 0.835 429 S CB 1.167 64.159 63.200 -0.347 0.000 1.115 429 S HN 2.451 nan 8.310 nan 0.000 0.459 430 G N 0.223 108.894 108.800 -0.216 0.000 2.632 430 G HA2 0.591 4.552 3.960 0.002 0.000 0.292 430 G HA3 0.591 4.552 3.960 0.002 0.000 0.292 430 G C -1.660 173.288 174.900 0.080 0.000 1.465 430 G CA -0.825 44.292 45.100 0.030 0.000 0.824 430 G HN 0.554 nan 8.290 nan 0.000 0.509 431 F N 0.101 120.228 119.950 0.294 0.000 2.370 431 F HA 0.721 5.249 4.527 0.002 0.000 0.324 431 F C 1.222 177.253 175.800 0.384 0.000 1.116 431 F CA 1.084 59.276 58.000 0.320 0.000 1.123 431 F CB 2.059 41.180 39.000 0.202 0.000 1.238 431 F HN 0.768 nan 8.300 nan 0.000 0.536 432 G N 0.568 109.788 108.800 0.700 0.000 2.753 432 G HA2 0.506 4.467 3.960 0.002 0.000 0.303 432 G HA3 0.506 4.467 3.960 0.002 0.000 0.303 432 G C -3.137 172.102 174.900 0.564 0.000 1.242 432 G CA -1.153 44.246 45.100 0.498 0.000 0.810 432 G HN 0.274 nan 8.290 nan 0.000 0.515 433 P HA 0.195 nan 4.420 nan 0.000 0.266 433 P C 0.083 177.652 177.300 0.448 0.000 1.186 433 P CA -0.027 63.327 63.100 0.424 0.000 0.767 433 P CB 0.351 32.250 31.700 0.333 0.000 0.820 434 L N 3.105 124.529 121.223 0.334 0.000 2.540 434 L HA 0.038 4.380 4.340 0.002 0.000 0.276 434 L C 0.668 177.684 176.870 0.244 0.000 1.212 434 L CA 0.367 55.377 54.840 0.284 0.000 0.893 434 L CB -0.418 41.798 42.059 0.261 0.000 1.138 434 L HN 0.277 nan 8.230 nan 0.000 0.491 435 I N 2.814 123.493 120.570 0.181 0.000 2.304 435 I HA 0.082 4.253 4.170 0.002 0.000 0.291 435 I C 1.128 177.380 176.117 0.224 0.000 1.018 435 I CA -0.091 61.277 61.300 0.112 0.000 1.260 435 I CB 1.383 39.388 38.000 0.008 0.000 1.390 435 I HN 0.692 nan 8.210 nan 0.000 0.475 436 T N 0.981 115.625 114.554 0.151 0.000 3.069 436 T HA 0.226 4.577 4.350 0.002 0.000 0.252 436 T C 0.059 174.879 174.700 0.200 0.000 1.053 436 T CA -0.047 62.207 62.100 0.256 0.000 0.964 436 T CB -0.364 68.667 68.868 0.271 0.000 1.005 436 T HN 0.807 nan 8.240 nan 0.000 0.532 437 H N -3.233 115.614 119.070 -0.371 0.000 3.005 437 H HA 0.565 5.122 4.556 0.002 0.000 0.311 437 H C -0.273 174.106 175.328 -1.580 0.000 1.366 437 H CA -0.989 54.495 56.048 -0.940 0.000 1.210 437 H CB 0.808 30.316 29.762 -0.423 0.000 1.894 437 H HN 0.045 nan 8.280 nan 0.000 0.520 438 G N 0.213 107.874 108.800 -1.898 0.000 4.873 438 G HA2 0.215 4.176 3.960 0.002 0.000 0.314 438 G HA3 0.215 4.176 3.960 0.002 0.000 0.314 438 G C 0.180 174.872 174.900 -0.346 0.000 1.426 438 G CA 0.130 44.611 45.100 -1.031 0.000 1.136 438 G HN 0.618 nan 8.290 nan 0.000 0.589 439 S N 0.360 115.970 115.700 -0.150 0.000 2.631 439 S HA 0.507 4.978 4.470 0.002 0.000 0.217 439 S C 0.997 175.576 174.600 -0.035 0.000 0.958 439 S CA 0.645 58.838 58.200 -0.011 0.000 0.920 439 S CB -0.338 62.922 63.200 0.099 0.000 0.776 439 S HN 1.461 nan 8.310 nan 0.000 0.517 440 G N 0.888 109.638 108.800 -0.085 0.000 2.316 440 G HA2 0.264 4.225 3.960 0.002 0.000 0.468 440 G HA3 0.264 4.225 3.960 0.002 0.000 0.468 440 G C -1.323 173.580 174.900 0.005 0.000 1.523 440 G CA -0.607 44.431 45.100 -0.105 0.000 0.972 440 G HN 0.388 nan 8.290 nan 0.000 0.667 441 M N 1.904 121.560 119.600 0.094 0.000 2.265 441 M HA 0.371 4.852 4.480 0.002 0.000 0.251 441 M C -1.979 174.520 176.300 0.331 0.000 1.005 441 M CA -0.677 54.786 55.300 0.272 0.000 0.998 441 M CB 1.405 34.229 32.600 0.374 0.000 2.070 441 M HN 0.574 nan 8.290 nan 0.000 0.476 442 D N 4.609 125.149 120.400 0.233 0.000 2.350 442 D HA 0.653 5.295 4.640 0.002 0.000 0.238 442 D C -0.964 175.389 176.300 0.089 0.000 0.989 442 D CA -0.331 53.760 54.000 0.151 0.000 0.921 442 D CB 2.563 43.430 40.800 0.111 0.000 1.297 442 D HN 0.542 nan 8.370 nan 0.000 0.490 443 L N 0.967 122.122 121.223 -0.114 0.000 2.342 443 L HA 0.503 4.844 4.340 0.002 0.000 0.271 443 L C -1.191 175.410 176.870 -0.448 0.000 1.008 443 L CA -0.795 53.962 54.840 -0.139 0.000 0.818 443 L CB 1.220 43.174 42.059 -0.175 0.000 1.296 443 L HN 0.307 nan 8.230 nan 0.000 0.427 444 Y N 0.524 120.823 120.300 -0.002 0.000 2.534 444 Y HA 0.355 4.907 4.550 0.002 0.000 0.345 444 Y C -0.322 175.572 175.900 -0.011 0.000 1.031 444 Y CA -1.016 57.093 58.100 0.016 0.000 1.022 444 Y CB 2.032 40.610 38.460 0.197 0.000 1.292 444 Y HN 0.380 nan 8.280 nan 0.000 0.459 445 K N 1.234 121.698 120.400 0.107 0.000 2.258 445 K HA 0.519 4.840 4.320 0.002 0.000 0.264 445 K C 0.018 176.843 176.600 0.375 0.000 1.007 445 K CA -0.302 56.093 56.287 0.179 0.000 0.941 445 K CB 0.784 33.372 32.500 0.146 0.000 0.966 445 K HN 0.736 nan 8.250 nan 0.000 0.480 446 S N 0.075 115.948 115.700 0.288 0.000 2.806 446 S HA 0.293 4.764 4.470 0.002 0.000 0.315 446 S C 0.505 175.222 174.600 0.194 0.000 1.127 446 S CA -0.882 57.445 58.200 0.212 0.000 0.918 446 S CB 1.018 64.009 63.200 -0.347 0.000 1.240 446 S HN 0.507 nan 8.310 nan 0.000 0.552 447 N N 0.376 119.188 118.700 0.187 0.000 2.300 447 N HA 0.038 4.779 4.740 0.002 0.000 0.179 447 N C -0.315 175.157 175.510 -0.062 0.000 1.016 447 N CA 0.841 53.927 53.050 0.059 0.000 0.876 447 N CB -0.747 37.742 38.487 0.003 0.000 0.979 447 N HN 0.641 nan 8.380 nan 0.000 0.432 448 H N 0.702 119.741 119.070 -0.052 0.000 2.722 448 H HA 0.091 4.648 4.556 0.002 0.000 0.328 448 H C 1.286 176.545 175.328 -0.115 0.000 1.067 448 H CA -0.044 55.945 56.048 -0.099 0.000 1.447 448 H CB 0.566 30.233 29.762 -0.159 0.000 1.469 448 H HN 0.139 nan 8.280 nan 0.000 0.544 449 N N 2.718 121.399 118.700 -0.032 0.000 2.096 449 N HA -0.302 4.439 4.740 0.002 0.000 0.198 449 N C 0.084 175.492 175.510 -0.171 0.000 1.017 449 N CA 1.502 54.508 53.050 -0.073 0.000 0.889 449 N CB 0.047 38.475 38.487 -0.098 0.000 1.081 449 N HN 0.576 nan 8.380 nan 0.000 0.549 450 N N 0.281 118.731 118.700 -0.417 0.000 2.546 450 N HA 0.174 4.915 4.740 0.002 0.000 0.286 450 N C -1.409 173.339 175.510 -1.270 0.000 1.259 450 N CA 0.004 52.442 53.050 -1.019 0.000 0.939 450 N CB 1.381 39.122 38.487 -1.244 0.000 1.243 450 N HN -0.003 nan 8.380 nan 0.000 0.511 451 V N 1.528 121.080 119.914 -0.603 0.000 2.588 451 V HA 0.419 4.540 4.120 0.002 0.000 0.304 451 V C -1.006 175.017 176.094 -0.120 0.000 1.042 451 V CA -0.709 61.345 62.300 -0.411 0.000 0.877 451 V CB 1.646 33.238 31.823 -0.386 0.000 0.996 451 V HN 0.083 nan 8.190 nan 0.000 0.425 452 Y N 1.316 121.608 120.300 -0.014 0.000 2.509 452 Y HA 0.576 5.127 4.550 0.003 0.000 0.341 452 Y C -0.357 175.437 175.900 -0.176 0.000 1.038 452 Y CA -2.198 55.878 58.100 -0.040 0.000 1.089 452 Y CB 1.501 40.019 38.460 0.097 0.000 1.241 452 Y HN 0.620 nan 8.280 nan 0.000 0.468 453 W N 3.292 124.733 121.300 0.236 0.000 2.315 453 W HA 0.611 5.273 4.660 0.003 0.000 0.316 453 W C -0.600 176.010 176.519 0.152 0.000 1.211 453 W CA -0.427 56.988 57.345 0.116 0.000 1.201 453 W CB 0.867 30.394 29.460 0.112 0.000 1.184 453 W HN 0.221 nan 8.180 nan 0.000 0.544 454 L N 4.810 126.232 121.223 0.332 0.000 2.349 454 L HA 0.623 4.964 4.340 0.002 0.000 0.278 454 L C -0.004 177.019 176.870 0.256 0.000 0.996 454 L CA -0.306 54.683 54.840 0.249 0.000 0.825 454 L CB 1.124 43.264 42.059 0.135 0.000 1.243 454 L HN 0.497 nan 8.230 nan 0.000 0.412 455 T N 2.440 117.155 114.554 0.269 0.000 2.908 455 T HA 0.702 5.053 4.350 0.002 0.000 0.290 455 T C -0.474 174.340 174.700 0.191 0.000 1.034 455 T CA -0.676 61.553 62.100 0.215 0.000 1.010 455 T CB 1.832 70.820 68.868 0.199 0.000 1.068 455 T HN 0.431 nan 8.240 nan 0.000 0.481 456 I N 3.189 123.847 120.570 0.147 0.000 2.499 456 I HA 0.394 4.566 4.170 0.002 0.000 0.288 456 I C -2.317 173.859 176.117 0.099 0.000 1.048 456 I CA -2.803 58.563 61.300 0.109 0.000 1.062 456 I CB 2.890 40.932 38.000 0.070 0.000 1.238 456 I HN 0.515 nan 8.210 nan 0.000 0.426 457 P HA 0.192 nan 4.420 nan 0.000 0.270 457 P C -2.694 174.656 177.300 0.084 0.000 1.223 457 P CA -1.447 61.694 63.100 0.069 0.000 0.785 457 P CB -0.279 31.459 31.700 0.064 0.000 0.923 458 P HA 0.162 nan 4.420 nan 0.000 0.268 458 P C 0.405 177.581 177.300 -0.207 0.000 1.205 458 P CA 0.253 63.282 63.100 -0.118 0.000 0.771 458 P CB 0.264 31.860 31.700 -0.172 0.000 0.858 459 M N 2.826 122.155 119.600 -0.451 0.000 2.232 459 M HA 0.066 4.548 4.480 0.002 0.000 0.321 459 M C 0.676 176.785 176.300 -0.319 0.000 1.101 459 M CA -0.092 54.811 55.300 -0.662 0.000 1.181 459 M CB 0.348 32.410 32.600 -0.897 0.000 1.432 459 M HN 0.179 nan 8.290 nan 0.000 0.457 460 K N 2.950 123.206 120.400 -0.240 0.000 2.524 460 K HA -0.123 4.199 4.320 0.002 0.000 0.279 460 K C -0.095 176.415 176.600 -0.151 0.000 0.993 460 K CA 0.452 56.645 56.287 -0.156 0.000 1.030 460 K CB 0.184 32.616 32.500 -0.112 0.000 0.891 460 K HN 0.898 nan 8.250 nan 0.000 0.488 461 N N 0.503 119.121 118.700 -0.137 0.000 2.753 461 N HA -0.231 4.510 4.740 0.002 0.000 0.251 461 N C -1.182 174.225 175.510 -0.172 0.000 1.097 461 N CA 0.968 53.937 53.050 -0.135 0.000 0.786 461 N CB -0.870 37.553 38.487 -0.107 0.000 1.137 461 N HN 0.274 nan 8.380 nan 0.000 0.566 462 L N -0.796 120.307 121.223 -0.200 0.000 2.323 462 L HA 0.701 5.042 4.340 0.002 0.000 0.265 462 L C 1.231 177.961 176.870 -0.234 0.000 1.012 462 L CA -0.092 54.602 54.840 -0.242 0.000 0.820 462 L CB 1.601 43.502 42.059 -0.263 0.000 1.334 462 L HN -0.010 nan 8.230 nan 0.000 0.427 463 A N 2.035 124.702 122.820 -0.255 0.000 2.063 463 A HA 0.401 4.723 4.320 0.002 0.000 0.211 463 A C 0.376 177.761 177.584 -0.333 0.000 1.177 463 A CA 0.434 52.302 52.037 -0.281 0.000 0.759 463 A CB -0.010 18.825 19.000 -0.276 0.000 0.857 463 A HN 0.463 nan 8.150 nan 0.000 0.468 464 L N -0.277 120.749 121.223 -0.328 0.000 2.317 464 L HA 0.630 4.971 4.340 0.002 0.000 0.281 464 L C 0.795 177.492 176.870 -0.288 0.000 1.024 464 L CA -0.717 53.863 54.840 -0.434 0.000 0.810 464 L CB 1.654 43.440 42.059 -0.455 0.000 1.240 464 L HN 0.254 nan 8.230 nan 0.000 0.427 465 G N 1.830 110.434 108.800 -0.326 0.000 2.736 465 G HA2 0.672 4.633 3.960 0.002 0.000 0.229 465 G HA3 0.672 4.633 3.960 0.002 0.000 0.229 465 G C -0.954 173.980 174.900 0.057 0.000 1.380 465 G CA -0.446 44.605 45.100 -0.082 0.000 1.040 465 G HN 0.300 nan 8.290 nan 0.000 0.568 466 V N 0.119 120.133 119.914 0.167 0.000 2.709 466 V HA 0.476 4.598 4.120 0.002 0.000 0.308 466 V C -0.771 175.459 176.094 0.227 0.000 1.062 466 V CA -0.436 62.028 62.300 0.273 0.000 0.901 466 V CB 1.868 33.830 31.823 0.233 0.000 1.003 466 V HN 0.536 nan 8.190 nan 0.000 0.425 467 I N 4.635 125.330 120.570 0.208 0.000 2.410 467 I HA 0.506 4.677 4.170 0.002 0.000 0.286 467 I C -0.560 175.667 176.117 0.182 0.000 1.009 467 I CA -0.362 61.022 61.300 0.140 0.000 1.111 467 I CB 1.675 39.679 38.000 0.008 0.000 1.262 467 I HN 0.581 nan 8.210 nan 0.000 0.443 468 N N 3.170 121.978 118.700 0.179 0.000 2.545 468 N HA 0.587 5.329 4.740 0.002 0.000 0.289 468 N C -0.550 175.022 175.510 0.102 0.000 1.279 468 N CA -0.497 52.618 53.050 0.108 0.000 0.824 468 N CB 2.121 40.571 38.487 -0.062 0.000 1.395 468 N HN 0.550 nan 8.380 nan 0.000 0.526 469 T N -2.007 112.530 114.554 -0.028 0.000 2.912 469 T HA 0.686 5.037 4.350 0.002 0.000 0.288 469 T C -0.721 173.874 174.700 -0.175 0.000 1.030 469 T CA -0.751 61.257 62.100 -0.154 0.000 1.020 469 T CB 1.316 70.015 68.868 -0.281 0.000 1.056 469 T HN 0.300 nan 8.240 nan 0.000 0.480 470 L N 1.226 122.353 121.223 -0.159 0.000 2.376 470 L HA 0.644 4.985 4.340 0.002 0.000 0.275 470 L C -0.766 176.016 176.870 -0.147 0.000 0.987 470 L CA -0.350 54.383 54.840 -0.178 0.000 0.828 470 L CB 1.607 43.617 42.059 -0.081 0.000 1.249 470 L HN 0.852 nan 8.230 nan 0.000 0.409 471 E N 3.739 123.788 120.200 -0.251 0.000 2.207 471 E HA 0.420 4.772 4.350 0.002 0.000 0.270 471 E C -1.138 175.360 176.600 -0.171 0.000 0.927 471 E CA -0.151 56.072 56.400 -0.296 0.000 0.799 471 E CB 1.429 30.944 29.700 -0.308 0.000 1.172 471 E HN 0.797 nan 8.360 nan 0.000 0.404 472 W N 2.482 123.621 121.300 -0.268 0.000 2.055 472 W HA 0.492 5.153 4.660 0.003 0.000 0.293 472 W C -0.796 175.686 176.519 -0.062 0.000 0.886 472 W CA -0.338 56.929 57.345 -0.130 0.000 1.384 472 W CB 0.469 29.876 29.460 -0.088 0.000 1.068 472 W HN 0.141 nan 8.180 nan 0.000 0.513 473 I N 3.297 123.597 120.570 -0.450 0.000 2.627 473 I HA 0.205 4.377 4.170 0.002 0.000 0.288 473 I C -1.082 174.864 176.117 -0.284 0.000 1.202 473 I CA -1.710 59.394 61.300 -0.326 0.000 1.050 473 I CB 2.606 40.336 38.000 -0.450 0.000 1.264 473 I HN -0.301 nan 8.210 nan 0.000 0.429 474 P HA -0.053 nan 4.420 nan 0.000 0.215 474 P C -0.024 177.266 177.300 -0.018 0.000 1.157 474 P CA 1.027 64.082 63.100 -0.075 0.000 0.859 474 P CB 0.292 31.960 31.700 -0.053 0.000 0.786 475 R N -1.023 119.472 120.500 -0.008 0.000 2.720 475 R HA 0.458 4.799 4.340 0.002 0.000 0.272 475 R C -0.706 175.663 176.300 0.114 0.000 0.991 475 R CA -0.999 55.143 56.100 0.070 0.000 1.010 475 R CB 0.592 30.930 30.300 0.064 0.000 1.141 475 R HN -0.080 nan 8.270 nan 0.000 0.494 476 F N 1.842 121.820 119.950 0.048 0.000 2.495 476 F HA 0.262 4.790 4.527 0.002 0.000 0.365 476 F C -0.112 175.717 175.800 0.048 0.000 1.090 476 F CA 0.667 58.713 58.000 0.076 0.000 1.235 476 F CB 0.621 39.669 39.000 0.081 0.000 1.119 476 F HN 0.559 nan 8.300 nan 0.000 0.562 477 K N 5.485 125.725 120.400 -0.267 0.000 2.575 477 K HA 0.456 4.777 4.320 0.002 0.000 0.255 477 K C -2.278 174.160 176.600 -0.271 0.000 0.953 477 K CA -0.704 55.507 56.287 -0.127 0.000 0.840 477 K CB 1.761 34.227 32.500 -0.058 0.000 1.303 477 K HN 0.455 nan 8.250 nan 0.000 0.438 478 V N 3.047 122.860 119.914 -0.167 0.000 2.384 478 V HA 0.448 4.570 4.120 0.002 0.000 0.287 478 V C -0.519 175.484 176.094 -0.152 0.000 1.020 478 V CA -0.469 61.682 62.300 -0.248 0.000 0.850 478 V CB 1.556 33.144 31.823 -0.391 0.000 0.987 478 V HN 0.797 nan 8.190 nan 0.000 0.436 479 S N 6.726 122.335 115.700 -0.150 0.000 2.566 479 S HA 0.663 5.134 4.470 0.002 0.000 0.298 479 S C -2.728 171.813 174.600 -0.099 0.000 1.083 479 S CA -1.208 56.929 58.200 -0.104 0.000 0.978 479 S CB 2.432 65.584 63.200 -0.079 0.000 1.073 479 S HN 0.620 nan 8.310 nan 0.000 0.491 480 P HA 0.232 nan 4.420 nan 0.000 0.274 480 P C -0.743 176.561 177.300 0.007 0.000 1.237 480 P CA -0.080 62.947 63.100 -0.122 0.000 0.793 480 P CB 0.893 32.380 31.700 -0.356 0.000 0.977 481 Y N 0.684 120.937 120.300 -0.079 0.000 3.147 481 Y HA 0.383 4.934 4.550 0.002 0.000 0.219 481 Y C -0.229 175.590 175.900 -0.135 0.000 1.021 481 Y CA 0.330 58.405 58.100 -0.042 0.000 1.440 481 Y CB 0.582 39.103 38.460 0.103 0.000 1.472 481 Y HN 0.094 nan 8.280 nan 0.000 0.408 482 L N 0.190 121.363 121.223 -0.083 0.000 2.393 482 L HA 0.289 4.630 4.340 0.002 0.000 0.260 482 L C -0.741 175.898 176.870 -0.386 0.000 1.002 482 L CA -0.948 53.582 54.840 -0.516 0.000 0.818 482 L CB 2.446 43.836 42.059 -1.116 0.000 1.369 482 L HN 0.417 nan 8.230 nan 0.000 0.412 483 F N -0.780 119.175 119.950 0.009 0.000 2.926 483 F HA -0.245 4.284 4.527 0.003 0.000 0.288 483 F C 0.464 176.296 175.800 0.054 0.000 0.756 483 F CA 0.444 58.452 58.000 0.013 0.000 1.292 483 F CB -1.853 37.136 39.000 -0.017 0.000 1.482 483 F HN 0.619 nan 8.300 nan 0.000 0.400 484 T N -1.683 112.987 114.554 0.193 0.000 2.906 484 T HA 0.815 5.166 4.350 0.002 0.000 0.295 484 T C -0.375 174.429 174.700 0.174 0.000 1.075 484 T CA -0.317 61.898 62.100 0.191 0.000 1.005 484 T CB 2.637 71.621 68.868 0.193 0.000 1.136 484 T HN 0.710 nan 8.240 nan 0.000 0.498 485 V N -1.504 118.525 119.914 0.192 0.000 2.769 485 V HA 0.885 5.006 4.120 0.002 0.000 0.312 485 V C -2.942 173.268 176.094 0.193 0.000 1.061 485 V CA -2.997 59.406 62.300 0.172 0.000 0.931 485 V CB 1.773 33.663 31.823 0.112 0.000 1.010 485 V HN 0.912 nan 8.190 nan 0.000 0.433 486 P HA 0.388 nan 4.420 nan 0.000 0.279 486 P C -0.999 176.253 177.300 -0.080 0.000 1.239 486 P CA -0.123 62.938 63.100 -0.065 0.000 0.789 486 P CB 1.208 32.907 31.700 -0.001 0.000 0.933 487 I N 2.680 123.159 120.570 -0.152 0.000 2.339 487 I HA 0.312 4.483 4.170 0.002 0.000 0.290 487 I C 0.804 176.871 176.117 -0.083 0.000 0.994 487 I CA -1.068 60.182 61.300 -0.084 0.000 1.191 487 I CB 0.976 38.932 38.000 -0.072 0.000 1.343 487 I HN 0.237 nan 8.210 nan 0.000 0.458 488 K N 3.951 124.320 120.400 -0.051 0.000 2.138 488 K HA 0.268 4.589 4.320 0.002 0.000 0.251 488 K C 0.358 176.937 176.600 -0.036 0.000 1.015 488 K CA -0.201 56.062 56.287 -0.040 0.000 0.917 488 K CB 0.246 32.731 32.500 -0.024 0.000 1.021 488 K HN 0.468 nan 8.250 nan 0.000 0.485 489 E N -1.432 118.751 120.200 -0.028 0.000 2.389 489 E HA -0.279 4.072 4.350 0.002 0.000 0.243 489 E C -0.685 175.899 176.600 -0.027 0.000 1.154 489 E CA 0.532 56.918 56.400 -0.023 0.000 0.723 489 E CB -1.379 28.308 29.700 -0.021 0.000 1.261 489 E HN 0.551 nan 8.360 nan 0.000 0.390 490 A N -0.764 122.036 122.820 -0.032 0.000 2.539 490 A HA 0.775 5.097 4.320 0.002 0.000 0.272 490 A C 1.361 178.929 177.584 -0.027 0.000 1.286 490 A CA -0.126 51.892 52.037 -0.032 0.000 0.792 490 A CB 0.275 19.247 19.000 -0.045 0.000 1.355 490 A HN 0.294 nan 8.150 nan 0.000 0.472 491 G N -1.272 107.514 108.800 -0.023 0.000 2.601 491 G HA2 0.292 4.253 3.960 0.002 0.000 0.214 491 G HA3 0.292 4.253 3.960 0.002 0.000 0.214 491 G C 1.395 176.292 174.900 -0.006 0.000 1.132 491 G CA 1.688 46.781 45.100 -0.012 0.000 0.761 491 G HN 2.403 nan 8.290 nan 0.000 0.550 492 G N -0.316 108.471 108.800 -0.022 0.000 2.336 492 G HA2 -0.284 3.677 3.960 0.002 0.000 0.233 492 G HA3 -0.284 3.677 3.960 0.002 0.000 0.233 492 G C 0.435 175.326 174.900 -0.015 0.000 1.053 492 G CA 0.618 45.709 45.100 -0.014 0.000 0.625 492 G HN 0.702 nan 8.290 nan 0.000 0.511 493 D N 0.137 120.535 120.400 -0.003 0.000 2.861 493 D HA 0.485 5.126 4.640 0.002 0.000 0.357 493 D C -0.216 176.085 176.300 0.001 0.000 1.250 493 D CA 0.088 54.118 54.000 0.050 0.000 0.802 493 D CB -0.153 40.731 40.800 0.139 0.000 1.141 493 D HN 0.469 nan 8.370 nan 0.000 0.489 494 c N 2.303 120.763 118.600 -0.233 0.000 2.351 494 c HA 0.674 5.245 4.570 0.002 0.000 0.326 494 c C -0.964 172.845 174.090 -0.469 0.000 1.272 494 c CA -0.310 55.915 56.329 -0.173 0.000 1.650 494 c CB 0.110 42.562 42.510 -0.096 0.000 2.257 494 c HN 0.507 nan 8.230 nan 0.000 0.505 495 H N 3.228 122.361 119.070 0.105 0.000 2.851 495 H HA 0.720 5.277 4.556 0.002 0.000 0.372 495 H C -0.425 174.981 175.328 0.130 0.000 1.158 495 H CA -0.224 55.889 56.048 0.107 0.000 1.159 495 H CB 2.023 31.852 29.762 0.112 0.000 1.757 495 H HN 0.890 nan 8.280 nan 0.000 0.546 496 A N 2.871 125.823 122.820 0.220 0.000 2.454 496 A HA 0.623 4.945 4.320 0.002 0.000 0.302 496 A C -2.879 174.821 177.584 0.194 0.000 1.079 496 A CA -1.858 50.290 52.037 0.186 0.000 0.731 496 A CB 1.618 20.684 19.000 0.111 0.000 1.299 496 A HN 0.305 nan 8.150 nan 0.000 0.413 497 P HA 0.224 nan 4.420 nan 0.000 0.269 497 P C -0.260 177.152 177.300 0.187 0.000 1.209 497 P CA 0.334 63.557 63.100 0.205 0.000 0.776 497 P CB 0.482 32.313 31.700 0.218 0.000 0.876 498 T N 2.468 117.126 114.554 0.174 0.000 2.851 498 T HA 0.087 4.439 4.350 0.002 0.000 0.298 498 T C -0.396 174.400 174.700 0.161 0.000 0.977 498 T CA 0.380 62.570 62.100 0.150 0.000 1.126 498 T CB -0.237 68.705 68.868 0.123 0.000 0.916 498 T HN 0.186 nan 8.240 nan 0.000 0.529 499 Y N 4.132 124.443 120.300 0.019 0.000 2.404 499 Y HA 0.484 5.035 4.550 0.002 0.000 0.344 499 Y C -0.561 175.328 175.900 -0.018 0.000 0.970 499 Y CA -1.510 56.589 58.100 -0.002 0.000 1.180 499 Y CB 0.481 38.941 38.460 -0.000 0.000 1.138 499 Y HN 0.441 nan 8.280 nan 0.000 0.510 500 L N 10.225 131.224 121.223 -0.374 0.000 2.470 500 L HA 0.539 4.881 4.340 0.002 0.000 0.253 500 L C -2.645 173.960 176.870 -0.441 0.000 1.163 500 L CA -2.115 52.536 54.840 -0.315 0.000 0.932 500 L CB 0.595 42.538 42.059 -0.193 0.000 1.213 500 L HN 0.387 nan 8.230 nan 0.000 0.485 501 P HA 0.323 nan 4.420 nan 0.000 0.275 501 P C -0.477 176.685 177.300 -0.230 0.000 1.227 501 P CA -0.208 62.636 63.100 -0.427 0.000 0.781 501 P CB 1.533 33.013 31.700 -0.366 0.000 0.906 502 A N 2.896 125.604 122.820 -0.188 0.000 2.450 502 A HA 0.244 4.565 4.320 0.002 0.000 0.281 502 A C 0.120 177.648 177.584 -0.094 0.000 1.372 502 A CA -0.643 51.315 52.037 -0.133 0.000 0.886 502 A CB -0.248 18.673 19.000 -0.131 0.000 1.462 502 A HN 0.578 nan 8.150 nan 0.000 0.514 503 E N 0.485 120.641 120.200 -0.075 0.000 1.909 503 E HA 0.188 4.539 4.350 0.002 0.000 0.253 503 E C -0.913 175.656 176.600 -0.052 0.000 1.268 503 E CA -0.195 56.172 56.400 -0.055 0.000 0.999 503 E CB -0.164 29.508 29.700 -0.047 0.000 1.072 503 E HN 0.280 nan 8.360 nan 0.000 0.428 504 V N 4.630 124.517 119.914 -0.045 0.000 2.356 504 V HA -0.048 4.073 4.120 0.002 0.000 0.244 504 V C 0.130 176.206 176.094 -0.029 0.000 1.120 504 V CA 0.670 62.948 62.300 -0.037 0.000 1.181 504 V CB -0.364 31.444 31.823 -0.024 0.000 1.244 504 V HN 0.585 nan 8.190 nan 0.000 0.487 505 D N 4.083 124.463 120.400 -0.032 0.000 2.945 505 D HA 0.258 4.899 4.640 0.002 0.000 0.340 505 D C 1.332 177.616 176.300 -0.027 0.000 1.240 505 D CA 0.385 54.369 54.000 -0.026 0.000 0.749 505 D CB 1.174 41.958 40.800 -0.027 0.000 1.217 505 D HN 0.636 nan 8.370 nan 0.000 0.514 506 G N 1.255 110.039 108.800 -0.025 0.000 2.200 506 G HA2 -0.267 3.695 3.960 0.002 0.000 0.268 506 G HA3 -0.267 3.695 3.960 0.002 0.000 0.268 506 G C 0.217 175.097 174.900 -0.033 0.000 0.986 506 G CA 0.526 45.612 45.100 -0.025 0.000 0.677 506 G HN 0.376 nan 8.290 nan 0.000 0.532 507 D N -0.951 119.423 120.400 -0.043 0.000 2.387 507 D HA 0.578 5.219 4.640 0.002 0.000 0.255 507 D C 0.166 176.420 176.300 -0.075 0.000 1.081 507 D CA -0.260 53.706 54.000 -0.058 0.000 0.994 507 D CB 1.933 42.697 40.800 -0.062 0.000 1.127 507 D HN 0.049 nan 8.370 nan 0.000 0.513 508 V N 1.162 121.013 119.914 -0.104 0.000 2.444 508 V HA 0.246 4.368 4.120 0.002 0.000 0.294 508 V C 0.027 176.029 176.094 -0.153 0.000 1.022 508 V CA -0.750 61.476 62.300 -0.122 0.000 0.850 508 V CB 1.696 33.440 31.823 -0.133 0.000 0.992 508 V HN 0.329 nan 8.190 nan 0.000 0.426 509 K N 5.714 126.039 120.400 -0.125 0.000 2.339 509 K HA 0.689 5.010 4.320 0.002 0.000 0.264 509 K C -1.471 175.065 176.600 -0.106 0.000 0.986 509 K CA -0.519 55.696 56.287 -0.119 0.000 0.866 509 K CB 1.174 33.607 32.500 -0.111 0.000 1.103 509 K HN 0.619 nan 8.250 nan 0.000 0.441 510 L N 2.188 123.362 121.223 -0.081 0.000 2.333 510 L HA 0.476 4.818 4.340 0.002 0.000 0.269 510 L C -0.572 176.276 176.870 -0.037 0.000 1.010 510 L CA -0.793 54.015 54.840 -0.053 0.000 0.818 510 L CB 2.329 44.376 42.059 -0.021 0.000 1.306 510 L HN 0.640 nan 8.230 nan 0.000 0.430 511 S N 0.182 115.855 115.700 -0.045 0.000 2.538 511 S HA 0.421 4.892 4.470 0.002 0.000 0.288 511 S C -0.346 174.250 174.600 -0.007 0.000 1.108 511 S CA -0.738 57.437 58.200 -0.042 0.000 0.971 511 S CB 1.995 65.144 63.200 -0.085 0.000 1.041 511 S HN 0.732 nan 8.310 nan 0.000 0.483 512 S N 2.728 118.440 115.700 0.019 0.000 2.633 512 S HA 0.277 4.748 4.470 0.002 0.000 0.257 512 S C 0.273 174.918 174.600 0.075 0.000 1.265 512 S CA -0.767 57.472 58.200 0.065 0.000 0.980 512 S CB -0.093 63.167 63.200 0.100 0.000 1.017 512 S HN 0.793 nan 8.310 nan 0.000 0.577 513 N N 0.159 118.927 118.700 0.113 0.000 2.381 513 N HA 0.041 4.783 4.740 0.002 0.000 0.241 513 N C -0.739 174.853 175.510 0.136 0.000 1.279 513 N CA -0.385 52.741 53.050 0.128 0.000 0.896 513 N CB 0.138 38.727 38.487 0.169 0.000 1.118 513 N HN 0.726 nan 8.380 nan 0.000 0.438 514 L N 1.201 122.498 121.223 0.122 0.000 2.265 514 L HA 0.310 4.651 4.340 0.002 0.000 0.289 514 L C -0.318 176.615 176.870 0.105 0.000 1.033 514 L CA -0.893 53.991 54.840 0.073 0.000 0.814 514 L CB 1.002 43.028 42.059 -0.056 0.000 1.203 514 L HN 0.535 nan 8.230 nan 0.000 0.423 515 V N 5.315 125.275 119.914 0.076 0.000 2.483 515 V HA 0.509 4.631 4.120 0.002 0.000 0.295 515 V C -0.082 175.798 176.094 -0.355 0.000 1.035 515 V CA -0.675 61.543 62.300 -0.136 0.000 0.896 515 V CB 1.667 33.538 31.823 0.080 0.000 0.986 515 V HN 0.519 nan 8.190 nan 0.000 0.447 516 I N 6.271 126.248 120.570 -0.987 0.000 2.371 516 I HA 0.349 4.520 4.170 0.002 0.000 0.290 516 I C 0.150 176.053 176.117 -0.356 0.000 1.028 516 I CA -0.148 60.783 61.300 -0.614 0.000 1.345 516 I CB 1.033 38.640 38.000 -0.656 0.000 1.407 516 I HN 0.606 nan 8.210 nan 0.000 0.501 517 L N 8.390 129.528 121.223 -0.142 0.000 2.289 517 L HA 0.394 4.735 4.340 0.002 0.000 0.285 517 L C -1.858 175.023 176.870 0.019 0.000 1.049 517 L CA -1.754 53.072 54.840 -0.022 0.000 0.804 517 L CB 1.009 43.072 42.059 0.005 0.000 1.195 517 L HN 0.380 nan 8.230 nan 0.000 0.428 518 P HA 0.289 nan 4.420 nan 0.000 0.269 518 P C -0.164 177.192 177.300 0.093 0.000 1.209 518 P CA 0.127 63.295 63.100 0.114 0.000 0.776 518 P CB 1.355 33.133 31.700 0.130 0.000 0.876 519 G N 0.932 109.795 108.800 0.106 0.000 2.315 519 G HA2 0.010 3.971 3.960 0.002 0.000 0.294 519 G HA3 0.010 3.971 3.960 0.002 0.000 0.294 519 G C 0.201 175.160 174.900 0.100 0.000 1.300 519 G CA -0.474 44.677 45.100 0.085 0.000 0.843 519 G HN 0.345 nan 8.290 nan 0.000 0.527 520 Q N -0.476 119.371 119.800 0.079 0.000 2.124 520 Q HA 0.034 4.376 4.340 0.002 0.000 0.202 520 Q C 0.502 176.577 176.000 0.125 0.000 0.977 520 Q CA 2.038 57.891 55.803 0.084 0.000 0.850 520 Q CB -0.049 28.725 28.738 0.060 0.000 0.901 520 Q HN 0.704 nan 8.270 nan 0.000 0.429 521 D N -1.488 118.985 120.400 0.122 0.000 2.732 521 D HA 0.242 4.883 4.640 0.002 0.000 0.292 521 D C -0.949 175.422 176.300 0.118 0.000 1.135 521 D CA -0.949 53.150 54.000 0.166 0.000 1.071 521 D CB 0.244 41.127 40.800 0.139 0.000 1.457 521 D HN -0.126 nan 8.370 nan 0.000 0.547 522 L N 0.088 121.372 121.223 0.102 0.000 2.559 522 L HA 0.202 4.543 4.340 0.002 0.000 0.274 522 L C -0.663 176.181 176.870 -0.043 0.000 1.205 522 L CA 1.241 56.006 54.840 -0.125 0.000 0.907 522 L CB -0.641 41.294 42.059 -0.207 0.000 1.153 522 L HN 0.356 nan 8.230 nan 0.000 0.490 523 Q N 5.444 125.187 119.800 -0.095 0.000 2.309 523 Q HA 0.506 4.847 4.340 0.002 0.000 0.273 523 Q C -1.723 174.259 176.000 -0.030 0.000 1.040 523 Q CA -0.658 55.103 55.803 -0.070 0.000 0.834 523 Q CB 2.431 31.124 28.738 -0.075 0.000 1.345 523 Q HN 0.697 nan 8.270 nan 0.000 0.414 524 Y N -1.728 118.559 120.300 -0.021 0.000 2.655 524 Y HA 0.897 5.448 4.550 0.002 0.000 0.336 524 Y C -1.446 174.449 175.900 -0.008 0.000 1.154 524 Y CA -1.190 56.872 58.100 -0.062 0.000 1.055 524 Y CB 1.116 39.528 38.460 -0.080 0.000 1.295 524 Y HN 0.304 nan 8.280 nan 0.000 0.465 525 V N 2.452 122.542 119.914 0.294 0.000 3.007 525 V HA 0.786 4.907 4.120 0.002 0.000 0.311 525 V C -0.838 175.443 176.094 0.310 0.000 1.120 525 V CA -0.805 61.633 62.300 0.229 0.000 0.980 525 V CB 1.813 33.716 31.823 0.133 0.000 1.033 525 V HN 1.064 nan 8.190 nan 0.000 0.429 526 L N 1.038 122.446 121.223 0.307 0.000 2.612 526 L HA 1.054 5.396 4.340 0.002 0.000 0.256 526 L C -0.836 176.151 176.870 0.194 0.000 0.949 526 L CA -0.619 54.363 54.840 0.237 0.000 0.867 526 L CB 1.910 44.071 42.059 0.169 0.000 1.417 526 L HN 0.858 nan 8.230 nan 0.000 0.414 527 A N 1.224 124.073 122.820 0.048 0.000 2.320 527 A HA 0.896 5.218 4.320 0.002 0.000 0.334 527 A C -0.408 177.109 177.584 -0.111 0.000 1.147 527 A CA -0.330 51.574 52.037 -0.222 0.000 0.820 527 A CB 1.835 20.525 19.000 -0.517 0.000 1.218 527 A HN 0.864 nan 8.150 nan 0.000 0.482 528 T N 0.015 114.487 114.554 -0.136 0.000 2.916 528 T HA 0.563 4.915 4.350 0.002 0.000 0.305 528 T C -1.883 172.797 174.700 -0.034 0.000 1.119 528 T CA -0.272 61.796 62.100 -0.053 0.000 1.008 528 T CB 0.933 69.789 68.868 -0.019 0.000 1.129 528 T HN 0.586 nan 8.240 nan 0.000 0.480 529 Y N 3.387 123.603 120.300 -0.140 0.000 2.329 529 Y HA 0.431 4.982 4.550 0.001 0.000 0.328 529 Y C -1.113 174.738 175.900 -0.082 0.000 0.992 529 Y CA -0.956 57.070 58.100 -0.123 0.000 1.151 529 Y CB 1.140 39.535 38.460 -0.108 0.000 1.150 529 Y HN 0.532 nan 8.280 nan 0.000 0.450 530 D N 4.228 124.717 120.400 0.148 0.000 2.440 530 D HA 0.086 4.727 4.640 0.002 0.000 0.239 530 D C 0.977 177.229 176.300 -0.081 0.000 1.084 530 D CA -0.123 53.853 54.000 -0.039 0.000 0.843 530 D CB 1.982 42.768 40.800 -0.023 0.000 1.097 530 D HN 0.798 nan 8.370 nan 0.000 0.531 531 T N 0.011 114.452 114.554 -0.188 0.000 2.929 531 T HA -0.116 4.236 4.350 0.002 0.000 0.271 531 T C 1.759 176.374 174.700 -0.141 0.000 1.085 531 T CA 0.917 62.942 62.100 -0.124 0.000 1.125 531 T CB 0.072 68.905 68.868 -0.057 0.000 0.874 531 T HN 0.161 nan 8.240 nan 0.000 0.494 532 S N 1.433 117.072 115.700 -0.101 0.000 2.359 532 S HA -0.023 4.448 4.470 0.002 0.000 0.224 532 S C 1.207 175.752 174.600 -0.091 0.000 1.035 532 S CA 0.719 58.871 58.200 -0.080 0.000 1.018 532 S CB -0.320 62.846 63.200 -0.057 0.000 0.876 532 S HN 0.441 nan 8.310 nan 0.000 0.448 533 R N 2.680 123.135 120.500 -0.076 0.000 2.540 533 R HA 0.067 4.408 4.340 0.002 0.000 0.317 533 R C -0.809 175.398 176.300 -0.156 0.000 1.233 533 R CA 0.045 56.114 56.100 -0.052 0.000 1.003 533 R CB -0.939 29.379 30.300 0.031 0.000 1.034 533 R HN 0.133 nan 8.270 nan 0.000 0.483 534 V N 5.309 125.135 119.914 -0.145 0.000 2.415 534 V HA -0.086 4.036 4.120 0.002 0.000 0.252 534 V C 1.410 177.422 176.094 -0.136 0.000 1.043 534 V CA 0.953 63.139 62.300 -0.191 0.000 1.149 534 V CB -0.808 30.960 31.823 -0.092 0.000 1.143 534 V HN 0.850 nan 8.190 nan 0.000 0.478 535 E N 2.293 122.376 120.200 -0.196 0.000 1.337 535 E HA -0.044 4.307 4.350 0.002 0.000 0.210 535 E C -0.169 176.470 176.600 0.065 0.000 1.024 535 E CA -0.625 55.757 56.400 -0.030 0.000 1.046 535 E CB 0.026 29.732 29.700 0.010 0.000 4.653 535 E HN 0.555 nan 8.360 nan 0.000 0.704 536 H N 1.260 120.408 119.070 0.130 0.000 3.275 536 H HA 0.035 4.593 4.556 0.003 0.000 0.306 536 H C -0.558 174.789 175.328 0.032 0.000 0.881 536 H CA 1.137 57.309 56.048 0.207 0.000 0.946 536 H CB -1.244 28.633 29.762 0.190 0.000 1.536 536 H HN 0.667 nan 8.280 nan 0.000 0.332 537 A N 1.813 124.648 122.820 0.024 0.000 2.604 537 A HA 0.611 4.932 4.320 0.002 0.000 0.295 537 A C -0.111 177.231 177.584 -0.403 0.000 1.067 537 A CA -0.290 51.637 52.037 -0.184 0.000 0.683 537 A CB 1.465 20.471 19.000 0.010 0.000 1.281 537 A HN 0.772 nan 8.150 nan 0.000 0.407 538 V N -0.051 119.529 119.914 -0.557 0.000 2.546 538 V HA 0.772 4.894 4.120 0.002 0.000 0.284 538 V C -0.237 175.521 176.094 -0.560 0.000 1.050 538 V CA -0.471 61.439 62.300 -0.650 0.000 0.981 538 V CB 0.939 32.203 31.823 -0.932 0.000 0.990 538 V HN 0.805 nan 8.190 nan 0.000 0.474 539 V N 5.555 125.135 119.914 -0.556 0.000 2.448 539 V HA 0.456 4.577 4.120 0.002 0.000 0.295 539 V C -0.722 175.077 176.094 -0.491 0.000 1.025 539 V CA -0.498 61.436 62.300 -0.610 0.000 0.859 539 V CB 1.322 32.680 31.823 -0.776 0.000 0.988 539 V HN 0.859 nan 8.190 nan 0.000 0.431 540 Y N 3.590 123.739 120.300 -0.251 0.000 2.308 540 Y HA 0.550 5.102 4.550 0.002 0.000 0.329 540 Y C -0.421 175.283 175.900 -0.326 0.000 1.111 540 Y CA -0.315 57.708 58.100 -0.129 0.000 1.179 540 Y CB 1.200 39.659 38.460 -0.002 0.000 1.201 540 Y HN 0.528 nan 8.280 nan 0.000 0.483 541 Y N 1.652 121.979 120.300 0.046 0.000 2.326 541 Y HA 0.547 5.098 4.550 0.002 0.000 0.331 541 Y C -0.734 175.071 175.900 -0.158 0.000 0.962 541 Y CA -0.997 57.065 58.100 -0.063 0.000 1.167 541 Y CB 1.446 39.898 38.460 -0.013 0.000 1.148 541 Y HN 0.227 nan 8.280 nan 0.000 0.463 542 V N 4.839 124.521 119.914 -0.386 0.000 2.459 542 V HA 0.312 4.434 4.120 0.002 0.000 0.295 542 V C -1.032 174.781 176.094 -0.469 0.000 1.029 542 V CA -1.123 60.849 62.300 -0.546 0.000 0.874 542 V CB 1.339 32.520 31.823 -1.071 0.000 0.985 542 V HN 0.628 nan 8.190 nan 0.000 0.438 543 Y N 3.151 123.043 120.300 -0.680 0.000 2.468 543 Y HA 0.753 5.304 4.550 0.002 0.000 0.342 543 Y C 0.024 175.668 175.900 -0.426 0.000 1.021 543 Y CA -0.221 57.499 58.100 -0.633 0.000 1.079 543 Y CB 2.203 39.982 38.460 -1.136 0.000 1.226 543 Y HN 0.635 nan 8.280 nan 0.000 0.460 544 S N 4.747 119.733 115.700 -1.190 0.000 2.564 544 S HA 0.417 4.888 4.470 0.002 0.000 0.274 544 S C -2.372 171.565 174.600 -1.106 0.000 1.124 544 S CA -1.738 55.996 58.200 -0.777 0.000 0.869 544 S CB 1.816 64.788 63.200 -0.379 0.000 1.105 544 S HN 0.551 nan 8.310 nan 0.000 0.472 545 P HA -0.087 nan 4.420 nan 0.000 0.218 545 P C 0.964 178.160 177.300 -0.173 0.000 1.146 545 P CA 1.420 64.406 63.100 -0.191 0.000 0.813 545 P CB 0.156 31.862 31.700 0.011 0.000 0.778 546 S N -3.742 111.840 115.700 -0.197 0.000 2.554 546 S HA 0.244 4.715 4.470 0.002 0.000 0.227 546 S C 0.811 175.344 174.600 -0.112 0.000 1.050 546 S CA -0.377 57.761 58.200 -0.104 0.000 0.927 546 S CB 0.302 63.471 63.200 -0.052 0.000 0.859 546 S HN -0.078 nan 8.310 nan 0.000 0.494 547 R N 0.490 120.882 120.500 -0.179 0.000 2.744 547 R HA 0.770 5.112 4.340 0.002 0.000 0.279 547 R C -1.408 174.797 176.300 -0.158 0.000 0.977 547 R CA -0.353 55.684 56.100 -0.106 0.000 0.906 547 R CB 2.246 32.525 30.300 -0.036 0.000 1.197 547 R HN 0.162 nan 8.270 nan 0.000 0.463 548 S N 1.504 117.184 115.700 -0.032 0.000 2.588 548 S HA 0.752 5.223 4.470 0.002 0.000 0.275 548 S C -1.373 173.306 174.600 0.133 0.000 1.130 548 S CA -0.777 57.408 58.200 -0.024 0.000 0.855 548 S CB 1.623 64.863 63.200 0.066 0.000 1.116 548 S HN 0.534 nan 8.310 nan 0.000 0.472 549 F N -0.662 119.296 119.950 0.013 0.000 2.711 549 F HA 0.889 5.418 4.527 0.002 0.000 0.313 549 F C -0.678 175.104 175.800 -0.029 0.000 1.141 549 F CA -0.936 57.068 58.000 0.006 0.000 0.941 549 F CB 1.060 40.052 39.000 -0.014 0.000 1.349 549 F HN 0.569 nan 8.300 nan 0.000 0.464 550 S N 0.567 116.414 115.700 0.244 0.000 2.570 550 S HA 0.744 5.216 4.470 0.002 0.000 0.286 550 S C -2.025 172.754 174.600 0.299 0.000 1.099 550 S CA -0.694 57.452 58.200 -0.089 0.000 0.913 550 S CB 2.109 64.992 63.200 -0.529 0.000 1.085 550 S HN 1.164 nan 8.310 nan 0.000 0.480 551 Y N 1.315 121.655 120.300 0.067 0.000 2.361 551 Y HA 0.632 5.183 4.550 0.003 0.000 0.328 551 Y C -2.018 173.975 175.900 0.155 0.000 1.044 551 Y CA -1.484 56.733 58.100 0.194 0.000 1.085 551 Y CB 0.865 39.454 38.460 0.215 0.000 1.194 551 Y HN 0.720 nan 8.280 nan 0.000 0.438 552 F N 5.543 125.134 119.950 -0.598 0.000 2.412 552 F HA 0.220 4.748 4.527 0.002 0.000 0.348 552 F C 0.039 175.443 175.800 -0.660 0.000 1.102 552 F CA -0.386 57.333 58.000 -0.468 0.000 1.196 552 F CB 0.279 39.067 39.000 -0.354 0.000 1.144 552 F HN 0.516 nan 8.300 nan 0.000 0.541 553 Y N 6.337 126.473 120.300 -0.273 0.000 2.721 553 Y HA 0.004 4.555 4.550 0.002 0.000 0.329 553 Y C -1.224 174.548 175.900 -0.212 0.000 1.211 553 Y CA -1.437 56.571 58.100 -0.154 0.000 1.512 553 Y CB 0.141 38.536 38.460 -0.107 0.000 1.249 553 Y HN 0.455 nan 8.280 nan 0.000 0.549 554 P HA -0.250 nan 4.420 nan 0.000 0.296 554 P C 0.782 177.826 177.300 -0.427 0.000 1.358 554 P CA 0.596 63.358 63.100 -0.563 0.000 0.876 554 P CB 0.288 31.670 31.700 -0.531 0.000 1.471 555 F N -1.629 118.205 119.950 -0.195 0.000 2.346 555 F HA -0.124 4.404 4.527 0.002 0.000 0.301 555 F C 2.042 177.761 175.800 -0.135 0.000 1.070 555 F CA 1.446 59.361 58.000 -0.142 0.000 1.407 555 F CB -1.761 37.164 39.000 -0.126 0.000 1.072 555 F HN 0.173 nan 8.300 nan 0.000 0.543 556 R N 0.617 121.079 120.500 -0.064 0.000 2.265 556 R HA 0.765 5.106 4.340 0.002 0.000 0.314 556 R C 0.291 176.693 176.300 0.169 0.000 1.053 556 R CA 0.571 56.683 56.100 0.020 0.000 0.931 556 R CB -0.425 29.847 30.300 -0.047 0.000 1.024 556 R HN 0.500 nan 8.270 nan 0.000 0.457 557 L N 0.958 122.257 121.223 0.126 0.000 3.760 557 L HA 0.344 4.685 4.340 0.002 0.000 0.405 557 L C -1.730 175.152 176.870 0.020 0.000 0.943 557 L CA -0.095 54.785 54.840 0.067 0.000 1.739 557 L CB -1.333 40.766 42.059 0.066 0.000 2.459 557 L HN 0.649 nan 8.230 nan 0.000 0.586 558 P HA 0.491 nan 4.420 nan 0.000 0.253 558 P C -0.294 177.011 177.300 0.009 0.000 1.170 558 P CA 2.037 65.159 63.100 0.037 0.000 0.806 558 P CB -0.043 31.684 31.700 0.045 0.000 0.775 559 I N 0.166 120.725 120.570 -0.019 0.000 2.690 559 I HA 0.620 4.792 4.170 0.002 0.000 0.286 559 I C -0.242 175.814 176.117 -0.100 0.000 1.313 559 I CA -0.969 60.302 61.300 -0.049 0.000 1.070 559 I CB 1.064 38.999 38.000 -0.108 0.000 1.323 559 I HN 0.147 nan 8.210 nan 0.000 0.432 560 K N 3.274 123.624 120.400 -0.083 0.000 2.414 560 K HA 0.958 5.280 4.320 0.002 0.000 0.251 560 K C 0.137 176.680 176.600 -0.097 0.000 1.037 560 K CA -0.225 55.984 56.287 -0.131 0.000 0.980 560 K CB 1.237 33.697 32.500 -0.067 0.000 1.280 560 K HN 2.853 nan 8.250 nan 0.000 0.451 561 G N -0.044 108.674 108.800 -0.136 0.000 2.443 561 G HA2 0.462 4.423 3.960 0.002 0.000 0.303 561 G HA3 0.462 4.423 3.960 0.002 0.000 0.303 561 G C -0.674 174.164 174.900 -0.103 0.000 1.613 561 G CA 0.049 45.101 45.100 -0.079 0.000 0.879 561 G HN 1.442 nan 8.290 nan 0.000 0.632 562 V N 0.560 120.419 119.914 -0.093 0.000 2.479 562 V HA 0.549 4.670 4.120 0.002 0.000 0.281 562 V C -1.689 174.340 176.094 -0.107 0.000 1.031 562 V CA -1.553 60.673 62.300 -0.123 0.000 1.038 562 V CB 0.672 32.440 31.823 -0.092 0.000 0.981 562 V HN 0.632 nan 8.190 nan 0.000 0.478 563 P HA 0.264 nan 4.420 nan 0.000 0.271 563 P C 0.449 177.704 177.300 -0.076 0.000 1.216 563 P CA -0.091 62.979 63.100 -0.050 0.000 0.771 563 P CB 1.310 33.018 31.700 0.014 0.000 0.864 564 I N -1.149 119.377 120.570 -0.073 0.000 4.240 564 I HA 0.468 4.639 4.170 0.002 0.000 0.331 564 I C 0.220 176.309 176.117 -0.048 0.000 1.381 564 I CA -0.064 61.181 61.300 -0.093 0.000 1.136 564 I CB 0.577 38.464 38.000 -0.188 0.000 1.137 564 I HN 0.247 nan 8.210 nan 0.000 0.411 565 E N 1.596 121.794 120.200 -0.004 0.000 2.378 565 E HA 0.551 4.902 4.350 0.002 0.000 0.283 565 E C -2.228 174.423 176.600 0.086 0.000 0.979 565 E CA -0.723 55.697 56.400 0.034 0.000 0.795 565 E CB 2.905 32.624 29.700 0.031 0.000 1.221 565 E HN 0.165 nan 8.360 nan 0.000 0.428 566 L N 3.678 124.958 121.223 0.094 0.000 2.528 566 L HA 0.431 4.773 4.340 0.002 0.000 0.267 566 L C -1.571 175.385 176.870 0.144 0.000 0.961 566 L CA -0.011 54.904 54.840 0.126 0.000 0.866 566 L CB 1.702 43.814 42.059 0.089 0.000 1.248 566 L HN 0.656 nan 8.230 nan 0.000 0.404 567 Q N 3.302 123.236 119.800 0.222 0.000 2.413 567 Q HA 0.862 5.203 4.340 0.002 0.000 0.276 567 Q C -2.186 174.028 176.000 0.356 0.000 1.099 567 Q CA -0.684 55.274 55.803 0.259 0.000 0.814 567 Q CB 2.990 31.877 28.738 0.248 0.000 1.379 567 Q HN 0.587 nan 8.270 nan 0.000 0.436 568 V N 1.768 121.892 119.914 0.349 0.000 3.087 568 V HA 0.572 4.694 4.120 0.002 0.000 0.306 568 V C -2.096 174.233 176.094 0.391 0.000 1.187 568 V CA -0.339 62.193 62.300 0.386 0.000 0.999 568 V CB 2.363 34.406 31.823 0.366 0.000 1.049 568 V HN 0.968 nan 8.190 nan 0.000 0.431 569 E N 4.516 124.961 120.200 0.408 0.000 2.278 569 E HA 0.682 5.034 4.350 0.002 0.000 0.272 569 E C -1.642 175.205 176.600 0.412 0.000 0.890 569 E CA -0.642 56.012 56.400 0.423 0.000 0.770 569 E CB 1.771 31.768 29.700 0.495 0.000 1.212 569 E HN 0.634 nan 8.360 nan 0.000 0.415 570 c N 2.416 121.243 118.600 0.379 0.000 2.994 570 c HA 0.880 5.451 4.570 0.002 0.000 0.304 570 c C -1.080 173.254 174.090 0.405 0.000 1.273 570 c CA -0.757 55.742 56.329 0.283 0.000 1.537 570 c CB 0.530 43.109 42.510 0.116 0.000 2.001 570 c HN 0.855 nan 8.230 nan 0.000 0.471 571 F N -1.118 118.966 119.950 0.224 0.000 2.719 571 F HA 0.662 5.191 4.527 0.002 0.000 0.309 571 F C -0.236 175.731 175.800 0.279 0.000 1.138 571 F CA -0.760 57.372 58.000 0.221 0.000 0.943 571 F CB 0.621 39.750 39.000 0.214 0.000 1.304 571 F HN 0.569 nan 8.300 nan 0.000 0.445 572 T N -1.330 113.423 114.554 0.331 0.000 2.889 572 T HA 0.520 4.871 4.350 0.002 0.000 0.291 572 T C -1.511 173.497 174.700 0.514 0.000 0.995 572 T CA -0.243 62.032 62.100 0.290 0.000 1.092 572 T CB 1.422 70.411 68.868 0.202 0.000 0.954 572 T HN 0.892 nan 8.240 nan 0.000 0.506 573 W N 3.357 124.827 121.300 0.284 0.000 3.216 573 W HA 0.400 5.062 4.660 0.003 0.000 0.335 573 W C -1.046 175.627 176.519 0.257 0.000 1.077 573 W CA -0.369 57.140 57.345 0.273 0.000 1.252 573 W CB 1.050 30.648 29.460 0.230 0.000 1.312 573 W HN 0.963 nan 8.180 nan 0.000 0.446 574 D N 4.733 124.993 120.400 -0.232 0.000 2.737 574 D HA -0.267 4.375 4.640 0.002 0.000 0.238 574 D C 0.514 176.829 176.300 0.024 0.000 1.157 574 D CA 2.229 56.083 54.000 -0.242 0.000 0.694 574 D CB -0.728 39.782 40.800 -0.483 0.000 1.021 574 D HN 0.803 nan 8.370 nan 0.000 0.420 575 Q N -1.903 117.916 119.800 0.032 0.000 2.480 575 Q HA -0.274 4.067 4.340 0.002 0.000 0.265 575 Q C -0.330 175.699 176.000 0.050 0.000 1.072 575 Q CA 1.546 57.369 55.803 0.034 0.000 1.018 575 Q CB -0.751 27.985 28.738 -0.003 0.000 1.433 575 Q HN 0.624 nan 8.270 nan 0.000 0.513 576 K N 0.147 120.624 120.400 0.129 0.000 2.512 576 K HA 0.561 4.883 4.320 0.002 0.000 0.263 576 K C -1.080 175.545 176.600 0.042 0.000 0.966 576 K CA -0.929 55.371 56.287 0.022 0.000 0.851 576 K CB 1.871 34.339 32.500 -0.055 0.000 1.395 576 K HN 0.029 nan 8.250 nan 0.000 0.440 577 L N 2.759 123.898 121.223 -0.139 0.000 2.259 577 L HA 0.376 4.717 4.340 0.002 0.000 0.288 577 L C -1.485 175.195 176.870 -0.317 0.000 1.051 577 L CA -0.520 54.245 54.840 -0.126 0.000 0.824 577 L CB 0.242 42.251 42.059 -0.083 0.000 1.206 577 L HN 0.584 nan 8.230 nan 0.000 0.429 578 W N 4.632 125.663 121.300 -0.449 0.000 2.390 578 W HA 0.448 5.109 4.660 0.002 0.000 0.312 578 W C -0.301 175.884 176.519 -0.558 0.000 1.123 578 W CA -0.197 56.804 57.345 -0.573 0.000 1.202 578 W CB 1.498 30.455 29.460 -0.837 0.000 1.251 578 W HN 0.405 nan 8.180 nan 0.000 0.511 579 c N 3.477 121.984 118.600 -0.156 0.000 2.547 579 c HA 0.619 5.190 4.570 0.002 0.000 0.313 579 c C -0.141 174.004 174.090 0.091 0.000 1.191 579 c CA -1.145 55.147 56.329 -0.062 0.000 1.474 579 c CB 1.641 43.955 42.510 -0.327 0.000 2.081 579 c HN 0.673 nan 8.230 nan 0.000 0.476 580 R N 2.976 123.573 120.500 0.163 0.000 2.437 580 R HA 0.552 4.893 4.340 0.002 0.000 0.310 580 R C -0.598 175.693 176.300 -0.015 0.000 0.955 580 R CA -0.194 55.908 56.100 0.003 0.000 0.851 580 R CB 0.687 30.926 30.300 -0.102 0.000 1.161 580 R HN 1.016 nan 8.270 nan 0.000 0.446 581 H N 2.374 121.317 119.070 -0.213 0.000 2.670 581 H HA 0.437 4.994 4.556 0.002 0.000 0.361 581 H C -1.450 173.573 175.328 -0.507 0.000 1.169 581 H CA -0.890 55.059 56.048 -0.166 0.000 1.198 581 H CB 1.386 31.126 29.762 -0.036 0.000 1.700 581 H HN 0.386 nan 8.280 nan 0.000 0.542 582 F N 0.790 120.764 119.950 0.040 0.000 2.539 582 F HA 0.326 4.854 4.527 0.002 0.000 0.328 582 F C -0.340 175.519 175.800 0.098 0.000 1.148 582 F CA -0.766 57.228 58.000 -0.010 0.000 0.940 582 F CB 1.609 40.616 39.000 0.011 0.000 1.194 582 F HN 0.538 nan 8.300 nan 0.000 0.438 583 C N 4.483 123.939 119.300 0.260 0.000 2.345 583 C HA 0.822 5.283 4.460 0.002 0.000 0.323 583 C C -0.490 174.609 174.990 0.182 0.000 1.276 583 C CA -0.551 58.601 59.018 0.224 0.000 1.543 583 C CB 0.433 28.288 27.740 0.193 0.000 2.211 583 C HN 0.608 nan 8.230 nan 0.000 0.493 584 V N 7.905 127.898 119.914 0.131 0.000 2.333 584 V HA 0.396 4.518 4.120 0.002 0.000 0.274 584 V C -0.047 176.064 176.094 0.028 0.000 1.028 584 V CA -0.276 62.071 62.300 0.078 0.000 0.851 584 V CB 0.789 32.634 31.823 0.036 0.000 1.000 584 V HN 0.677 nan 8.190 nan 0.000 0.456 585 L N 3.939 125.189 121.223 0.046 0.000 2.416 585 L HA 0.946 5.287 4.340 0.002 0.000 0.263 585 L C 0.379 177.243 176.870 -0.010 0.000 1.065 585 L CA 0.030 54.882 54.840 0.019 0.000 0.798 585 L CB 1.434 43.523 42.059 0.051 0.000 1.267 585 L HN 0.771 nan 8.230 nan 0.000 0.467 586 A N -0.034 122.783 122.820 -0.006 0.000 2.574 586 A HA 0.672 4.994 4.320 0.002 0.000 0.297 586 A C -1.844 175.768 177.584 0.047 0.000 1.062 586 A CA -0.660 51.413 52.037 0.061 0.000 0.686 586 A CB 1.390 20.387 19.000 -0.005 0.000 1.285 586 A HN 0.690 nan 8.150 nan 0.000 0.403 587 D N 0.291 120.735 120.400 0.074 0.000 2.423 587 D HA 0.451 5.092 4.640 0.002 0.000 0.235 587 D C -0.578 175.745 176.300 0.038 0.000 1.011 587 D CA -0.572 53.451 54.000 0.038 0.000 0.963 587 D CB 1.518 42.338 40.800 0.032 0.000 1.349 587 D HN 0.181 nan 8.370 nan 0.000 0.508 588 S N 0.167 115.879 115.700 0.021 0.000 2.670 588 S HA 0.073 4.544 4.470 0.002 0.000 0.328 588 S C 0.628 175.239 174.600 0.018 0.000 1.179 588 S CA 0.059 58.270 58.200 0.018 0.000 1.194 588 S CB -0.343 62.863 63.200 0.010 0.000 1.359 588 S HN 0.615 nan 8.310 nan 0.000 0.555 589 E N 2.236 122.450 120.200 0.023 0.000 2.436 589 E HA -0.032 4.319 4.350 0.002 0.000 0.167 589 E C 0.319 176.925 176.600 0.009 0.000 0.898 589 E CA 0.706 57.114 56.400 0.014 0.000 1.354 589 E CB -0.218 29.490 29.700 0.012 0.000 1.442 589 E HN 0.677 nan 8.360 nan 0.000 0.671 590 S N -1.440 114.273 115.700 0.021 0.000 3.521 590 S HA -0.152 4.320 4.470 0.002 0.000 0.328 590 S C 0.126 174.721 174.600 -0.009 0.000 1.165 590 S CA 1.429 59.640 58.200 0.018 0.000 0.941 590 S CB -2.118 61.087 63.200 0.009 0.000 0.951 590 S HN 0.825 nan 8.310 nan 0.000 0.539 591 G N -1.356 107.434 108.800 -0.017 0.000 2.356 591 G HA2 0.688 4.650 3.960 0.002 0.000 0.294 591 G HA3 0.688 4.650 3.960 0.002 0.000 0.294 591 G C 0.213 175.072 174.900 -0.068 0.000 1.423 591 G CA 0.616 45.649 45.100 -0.111 0.000 0.806 591 G HN 2.304 nan 8.290 nan 0.000 0.527 592 G N -0.493 108.224 108.800 -0.138 0.000 2.830 592 G HA2 -0.007 3.954 3.960 0.002 0.000 0.298 592 G HA3 -0.007 3.954 3.960 0.002 0.000 0.298 592 G C -0.469 174.530 174.900 0.164 0.000 1.031 592 G CA 0.087 45.182 45.100 -0.007 0.000 1.179 592 G HN 1.118 nan 8.290 nan 0.000 0.527 593 H N 1.255 120.339 119.070 0.023 0.000 2.572 593 H HA 0.378 4.936 4.556 0.002 0.000 0.248 593 H C 0.735 176.089 175.328 0.043 0.000 1.397 593 H CA -1.004 55.063 56.048 0.033 0.000 1.319 593 H CB 1.046 30.829 29.762 0.034 0.000 1.452 593 H HN 0.546 nan 8.280 nan 0.000 0.535 594 I N 2.365 123.030 120.570 0.158 0.000 2.692 594 I HA -0.008 4.163 4.170 0.002 0.000 0.284 594 I C 0.036 176.229 176.117 0.126 0.000 1.159 594 I CA 0.568 61.939 61.300 0.119 0.000 1.423 594 I CB 0.843 38.902 38.000 0.097 0.000 1.380 594 I HN 0.329 nan 8.210 nan 0.000 0.580 595 T N 7.151 121.780 114.554 0.125 0.000 2.809 595 T HA 0.245 4.596 4.350 0.002 0.000 0.296 595 T C -0.574 174.213 174.700 0.145 0.000 1.015 595 T CA -0.232 61.951 62.100 0.139 0.000 0.954 595 T CB -0.123 68.821 68.868 0.126 0.000 0.950 595 T HN 0.551 nan 8.240 nan 0.000 0.450 596 H N 2.609 121.711 119.070 0.052 0.000 2.472 596 H HA 0.686 5.243 4.556 0.002 0.000 0.335 596 H C -0.592 174.681 175.328 -0.092 0.000 1.136 596 H CA -0.364 55.688 56.048 0.005 0.000 1.264 596 H CB 1.378 31.148 29.762 0.013 0.000 1.486 596 H HN 0.709 nan 8.280 nan 0.000 0.517 597 S N 2.858 118.126 115.700 -0.720 0.000 2.570 597 S HA 0.563 5.035 4.470 0.002 0.000 0.286 597 S C -0.834 173.323 174.600 -0.739 0.000 1.143 597 S CA -0.347 57.383 58.200 -0.785 0.000 0.921 597 S CB 1.285 64.143 63.200 -0.569 0.000 1.108 597 S HN 0.972 nan 8.310 nan 0.000 0.456 598 G N 1.199 109.530 108.800 -0.782 0.000 2.694 598 G HA2 0.732 4.694 3.960 0.002 0.000 0.290 598 G HA3 0.732 4.694 3.960 0.002 0.000 0.290 598 G C -1.645 173.269 174.900 0.023 0.000 1.386 598 G CA -0.932 44.136 45.100 -0.053 0.000 0.872 598 G HN 0.961 nan 8.290 nan 0.000 0.475 599 M N 1.325 121.053 119.600 0.213 0.000 2.259 599 M HA 0.683 5.165 4.480 0.002 0.000 0.304 599 M C -1.764 174.711 176.300 0.291 0.000 1.019 599 M CA -0.924 54.463 55.300 0.145 0.000 0.922 599 M CB 2.087 34.640 32.600 -0.077 0.000 1.600 599 M HN 0.553 nan 8.290 nan 0.000 0.433 600 V N 4.290 124.360 119.914 0.260 0.000 2.709 600 V HA 0.914 5.035 4.120 0.002 0.000 0.308 600 V C -0.482 175.321 176.094 -0.485 0.000 1.062 600 V CA -0.211 62.107 62.300 0.030 0.000 0.901 600 V CB 2.128 34.089 31.823 0.230 0.000 1.003 600 V HN 0.960 nan 8.190 nan 0.000 0.425 601 G N 6.181 114.254 108.800 -1.212 0.000 2.335 601 G HA2 0.590 4.552 3.960 0.002 0.000 0.314 601 G HA3 0.590 4.552 3.960 0.002 0.000 0.314 601 G C -0.654 173.592 174.900 -1.091 0.000 1.129 601 G CA -0.702 43.186 45.100 -2.021 0.000 0.912 601 G HN 0.695 nan 8.290 nan 0.000 0.443 602 M N 2.511 121.613 119.600 -0.829 0.000 2.129 602 M HA 0.479 4.960 4.480 0.002 0.000 0.348 602 M C 0.493 176.502 176.300 -0.485 0.000 1.116 602 M CA -0.318 54.583 55.300 -0.665 0.000 1.022 602 M CB 2.006 34.297 32.600 -0.514 0.000 1.599 602 M HN 0.537 nan 8.290 nan 0.000 0.449 603 G N 1.813 110.344 108.800 -0.449 0.000 2.519 603 G HA2 0.620 4.582 3.960 0.002 0.000 0.307 603 G HA3 0.620 4.582 3.960 0.002 0.000 0.307 603 G C -1.165 173.550 174.900 -0.309 0.000 1.266 603 G CA -0.612 44.302 45.100 -0.309 0.000 0.970 603 G HN 0.478 nan 8.290 nan 0.000 0.481 604 V N 1.947 121.713 119.914 -0.247 0.000 2.405 604 V HA 0.407 4.529 4.120 0.002 0.000 0.264 604 V C 0.664 176.660 176.094 -0.163 0.000 1.048 604 V CA -0.290 61.870 62.300 -0.233 0.000 0.966 604 V CB 0.179 31.890 31.823 -0.188 0.000 1.015 604 V HN 0.886 nan 8.190 nan 0.000 0.477 605 S N 4.857 120.462 115.700 -0.157 0.000 2.621 605 S HA 0.859 5.331 4.470 0.002 0.000 0.302 605 S C -0.412 174.134 174.600 -0.090 0.000 1.093 605 S CA -0.673 57.461 58.200 -0.109 0.000 1.017 605 S CB 1.965 65.105 63.200 -0.100 0.000 1.077 605 S HN 1.129 nan 8.310 nan 0.000 0.517 606 c N 0.094 118.655 118.600 -0.066 0.000 3.171 606 c HA 0.920 5.491 4.570 0.002 0.000 0.336 606 c C -0.059 174.006 174.090 -0.040 0.000 1.198 606 c CA -0.155 56.142 56.329 -0.054 0.000 1.319 606 c CB 0.718 43.196 42.510 -0.053 0.000 1.682 606 c HN 1.215 nan 8.230 nan 0.000 0.497 607 T N 0.000 114.533 114.554 -0.035 0.000 3.816 607 T HA 0.000 4.351 4.350 0.002 0.000 0.228 607 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 607 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 607 T HN 0.000 nan 8.240 nan 0.000 0.658