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 2wiv_1_A DATA FIRST_RESID 162 DATA SEQUENCE ASIDRELVPW SDPEFRNNPY PWYRRLQQDH PVHKLEDGTY LVSRYADVSH DATA SEQUENCE FAKLPIMSVE PGWADAGPWA VASDTALGSD PPHHTVLRRQ TNKWFTPKLV DATA SEQUENCE DGWVRTTREL VGDLLDGVEA GQVIEARRDL AVVPTHVTMA RVLQLPEDDA DATA SEQUENCE DAVMEAMFEA MLMQSAEPAD GDVDRAAVAF GYLSARVAEM LEDKRVNPGD DATA SEQUENCE GLADSLLDAA RAGEITESEA IATILVFYAV GHMAIGYLIA SGIELFARRP DATA SEQUENCE EVFTAFRNDE SARAAIINEM VRMDPPQLSF LRFPTEDVEI GGVLIEAGSP DATA SEQUENCE IRFMIGAANR DPEVFDDPDV FDHTRPPAAS RNLSFGLGPH SCAGQIISRA DATA SEQUENCE EATTVFAVLA ERYERIELAE EPTVAHNDFA RRYRKLPIVL S 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 162 A HA 0.000 nan 4.320 nan 0.000 0.244 162 A C 0.000 177.550 177.584 -0.057 0.000 1.274 162 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 162 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 163 S N 0.624 116.293 115.700 -0.052 0.000 2.428 163 S HA -0.040 4.425 4.470 -0.009 0.000 0.230 163 S C 1.771 176.325 174.600 -0.077 0.000 1.014 163 S CA 1.391 59.554 58.200 -0.060 0.000 0.957 163 S CB -0.453 62.720 63.200 -0.045 0.000 0.784 163 S HN 1.087 nan 8.310 nan 0.000 0.499 164 I N 3.383 123.911 120.570 -0.070 0.000 2.163 164 I HA -0.191 3.974 4.170 -0.009 0.000 0.243 164 I C 1.448 177.470 176.117 -0.158 0.000 1.085 164 I CA 1.770 63.009 61.300 -0.102 0.000 1.347 164 I CB -0.699 37.258 38.000 -0.072 0.000 1.044 164 I HN 0.037 nan 8.210 nan 0.000 0.408 165 D N 0.540 120.880 120.400 -0.100 0.000 2.133 165 D HA -0.253 4.381 4.640 -0.009 0.000 0.195 165 D C 2.303 178.429 176.300 -0.291 0.000 0.997 165 D CA 1.386 55.298 54.000 -0.147 0.000 0.840 165 D CB -0.512 40.250 40.800 -0.064 0.000 0.947 165 D HN 0.408 nan 8.370 nan 0.000 0.452 166 R N 0.558 120.923 120.500 -0.225 0.000 2.152 166 R HA -0.147 4.188 4.340 -0.009 0.000 0.232 166 R C 1.993 178.152 176.300 -0.234 0.000 1.117 166 R CA 1.267 57.215 56.100 -0.252 0.000 0.981 166 R CB 0.083 30.290 30.300 -0.155 0.000 0.870 166 R HN 0.266 nan 8.270 nan 0.000 0.451 167 E N -0.040 120.054 120.200 -0.177 0.000 2.122 167 E HA -0.088 4.257 4.350 -0.009 0.000 0.190 167 E C 1.886 178.449 176.600 -0.063 0.000 0.977 167 E CA 0.468 56.816 56.400 -0.087 0.000 0.820 167 E CB 0.055 29.708 29.700 -0.077 0.000 0.770 167 E HN 0.294 nan 8.360 nan 0.000 0.462 168 L N 0.532 121.628 121.223 -0.212 0.000 2.068 168 L HA 0.021 4.355 4.340 -0.009 0.000 0.204 168 L C 0.801 177.487 176.870 -0.307 0.000 1.076 168 L CA 0.765 55.481 54.840 -0.207 0.000 0.753 168 L CB 0.315 42.107 42.059 -0.444 0.000 0.910 168 L HN 0.155 nan 8.230 nan 0.000 0.439 169 V N -3.032 116.452 119.914 -0.717 0.000 2.467 169 V HA 0.321 4.436 4.120 -0.009 0.000 0.260 169 V C -2.617 172.470 176.094 -1.679 0.000 0.963 169 V CA -1.598 59.862 62.300 -1.400 0.000 0.856 169 V CB 0.591 31.345 31.823 -1.782 0.000 1.087 169 V HN -0.009 nan 8.190 nan 0.000 0.467 170 P HA 0.113 nan 4.420 nan 0.000 0.249 170 P C 0.644 177.330 177.300 -1.022 0.000 1.737 170 P CA -0.016 62.497 63.100 -0.979 0.000 1.128 170 P CB -0.151 31.152 31.700 -0.661 0.000 1.942 171 W N 1.641 122.515 121.300 -0.711 0.000 2.321 171 W HA -0.169 4.485 4.660 -0.011 0.000 0.285 171 W C 2.018 178.425 176.519 -0.186 0.000 1.213 171 W CA 0.727 57.805 57.345 -0.445 0.000 1.205 171 W CB -1.213 28.114 29.460 -0.221 0.000 1.134 171 W HN 0.210 nan 8.180 nan 0.000 0.549 172 S N -1.289 114.424 115.700 0.022 0.000 2.517 172 S HA -0.043 4.422 4.470 -0.009 0.000 0.214 172 S C 0.158 174.760 174.600 0.002 0.000 0.991 172 S CA -0.175 58.045 58.200 0.033 0.000 0.906 172 S CB -0.278 62.931 63.200 0.016 0.000 0.789 172 S HN 0.115 nan 8.310 nan 0.000 0.513 173 D N 2.212 122.569 120.400 -0.071 0.000 2.458 173 D HA 0.068 4.703 4.640 -0.009 0.000 0.243 173 D C -1.613 174.693 176.300 0.010 0.000 1.146 173 D CA -1.469 52.499 54.000 -0.054 0.000 0.877 173 D CB 0.989 41.702 40.800 -0.144 0.000 1.176 173 D HN -0.027 nan 8.370 nan 0.000 0.461 174 P HA -0.150 nan 4.420 nan 0.000 0.215 174 P C 0.995 178.326 177.300 0.051 0.000 1.153 174 P CA 0.924 64.051 63.100 0.044 0.000 0.853 174 P CB 0.208 31.935 31.700 0.045 0.000 0.788 175 E N -0.735 119.512 120.200 0.078 0.000 2.051 175 E HA -0.188 4.156 4.350 -0.009 0.000 0.192 175 E C 1.818 178.443 176.600 0.041 0.000 0.991 175 E CA 1.078 57.561 56.400 0.138 0.000 0.799 175 E CB -1.261 28.610 29.700 0.284 0.000 0.748 175 E HN 0.125 nan 8.360 nan 0.000 0.449 176 F N 1.077 120.767 119.950 -0.432 0.000 2.126 176 F HA -0.151 4.371 4.527 -0.009 0.000 0.299 176 F C 2.152 177.710 175.800 -0.403 0.000 1.096 176 F CA 1.745 59.218 58.000 -0.879 0.000 1.255 176 F CB -0.052 38.239 39.000 -1.182 0.000 0.997 176 F HN -0.056 nan 8.300 nan 0.000 0.479 177 R N -0.237 120.186 120.500 -0.129 0.000 2.092 177 R HA -0.173 4.161 4.340 -0.009 0.000 0.231 177 R C 1.973 178.212 176.300 -0.102 0.000 1.119 177 R CA 1.477 57.526 56.100 -0.085 0.000 0.970 177 R CB -0.662 29.675 30.300 0.060 0.000 0.864 177 R HN 0.314 nan 8.270 nan 0.000 0.440 178 N N 0.478 119.158 118.700 -0.033 0.000 2.216 178 N HA -0.124 4.610 4.740 -0.009 0.000 0.183 178 N C -0.206 175.268 175.510 -0.060 0.000 1.017 178 N CA 0.930 54.012 53.050 0.054 0.000 0.861 178 N CB 0.222 38.762 38.487 0.088 0.000 0.986 178 N HN -0.025 nan 8.380 nan 0.000 0.428 179 N N -1.122 117.510 118.700 -0.113 0.000 2.827 179 N HA 0.217 4.952 4.740 -0.009 0.000 0.240 179 N C -2.661 172.718 175.510 -0.219 0.000 1.352 179 N CA -1.382 51.620 53.050 -0.080 0.000 0.760 179 N CB 1.380 39.910 38.487 0.071 0.000 1.426 179 N HN -0.024 nan 8.380 nan 0.000 0.561 180 P HA 0.015 nan 4.420 nan 0.000 0.241 180 P C 0.812 177.577 177.300 -0.890 0.000 1.191 180 P CA 0.444 62.806 63.100 -1.229 0.000 0.771 180 P CB 0.169 30.522 31.700 -2.245 0.000 0.929 181 Y N 1.114 121.165 120.300 -0.415 0.000 2.207 181 Y HA -0.111 4.433 4.550 -0.010 0.000 0.287 181 Y C -0.218 175.694 175.900 0.021 0.000 1.156 181 Y CA 1.810 59.818 58.100 -0.153 0.000 1.182 181 Y CB -2.455 36.003 38.460 -0.003 0.000 0.979 181 Y HN 0.184 nan 8.280 nan 0.000 0.521 182 P HA -0.198 nan 4.420 nan 0.000 0.216 182 P C 1.433 178.756 177.300 0.038 0.000 1.153 182 P CA 1.703 64.813 63.100 0.018 0.000 0.848 182 P CB -0.170 31.431 31.700 -0.166 0.000 0.787 183 W N -1.620 119.654 121.300 -0.044 0.000 2.358 183 W HA -0.162 4.491 4.660 -0.011 0.000 0.303 183 W C 2.089 178.701 176.519 0.156 0.000 1.208 183 W CA 0.925 58.297 57.345 0.046 0.000 1.274 183 W CB -1.189 28.352 29.460 0.135 0.000 1.138 183 W HN 0.024 nan 8.180 nan 0.000 0.515 184 Y N 0.667 121.133 120.300 0.275 0.000 2.241 184 Y HA -0.224 4.321 4.550 -0.008 0.000 0.286 184 Y C 2.481 178.470 175.900 0.148 0.000 1.166 184 Y CA 0.731 58.930 58.100 0.164 0.000 1.203 184 Y CB -1.281 37.236 38.460 0.096 0.000 0.977 184 Y HN 0.018 nan 8.280 nan 0.000 0.529 185 R N -0.262 120.420 120.500 0.303 0.000 2.073 185 R HA -0.191 4.143 4.340 -0.009 0.000 0.234 185 R C 2.431 178.814 176.300 0.139 0.000 1.134 185 R CA 1.568 57.781 56.100 0.187 0.000 0.952 185 R CB -0.399 29.975 30.300 0.124 0.000 0.850 185 R HN 0.280 nan 8.270 nan 0.000 0.433 186 R N 0.859 121.436 120.500 0.129 0.000 2.073 186 R HA -0.167 4.167 4.340 -0.009 0.000 0.234 186 R C 2.290 178.680 176.300 0.149 0.000 1.134 186 R CA 1.307 57.471 56.100 0.106 0.000 0.952 186 R CB -0.364 29.994 30.300 0.096 0.000 0.850 186 R HN 0.089 nan 8.270 nan 0.000 0.433 187 L N 1.413 122.751 121.223 0.191 0.000 1.990 187 L HA -0.248 4.087 4.340 -0.009 0.000 0.213 187 L C 2.475 179.430 176.870 0.141 0.000 1.072 187 L CA 2.022 56.968 54.840 0.177 0.000 0.755 187 L CB -0.698 41.468 42.059 0.178 0.000 0.889 187 L HN 0.323 nan 8.230 nan 0.000 0.432 188 Q N -1.746 118.133 119.800 0.131 0.000 2.079 188 Q HA -0.208 4.126 4.340 -0.009 0.000 0.200 188 Q C 2.151 178.195 176.000 0.072 0.000 0.974 188 Q CA 1.482 57.348 55.803 0.104 0.000 0.840 188 Q CB 0.041 28.852 28.738 0.122 0.000 0.898 188 Q HN 0.591 nan 8.270 nan 0.000 0.430 189 Q N -0.008 119.826 119.800 0.057 0.000 2.049 189 Q HA -0.105 4.230 4.340 -0.009 0.000 0.198 189 Q C 1.038 177.007 176.000 -0.051 0.000 0.971 189 Q CA 1.159 56.971 55.803 0.014 0.000 0.833 189 Q CB 0.162 28.910 28.738 0.016 0.000 0.896 189 Q HN 0.406 nan 8.270 nan 0.000 0.434 190 D N -1.221 119.107 120.400 -0.119 0.000 2.423 190 D HA 0.031 4.666 4.640 -0.009 0.000 0.212 190 D C 0.214 176.119 176.300 -0.658 0.000 1.060 190 D CA 0.455 54.228 54.000 -0.378 0.000 0.872 190 D CB 0.511 41.032 40.800 -0.464 0.000 1.012 190 D HN 0.254 nan 8.370 nan 0.000 0.503 191 H N -0.086 118.997 119.070 0.021 0.000 2.616 191 H HA 0.175 4.725 4.556 -0.010 0.000 0.229 191 H C -1.808 173.560 175.328 0.066 0.000 1.418 191 H CA -0.987 55.084 56.048 0.038 0.000 1.248 191 H CB 1.398 31.133 29.762 -0.045 0.000 1.822 191 H HN 0.048 nan 8.280 nan 0.000 0.522 192 P HA -0.081 nan 4.420 nan 0.000 0.220 192 P C 0.604 177.962 177.300 0.095 0.000 1.148 192 P CA 0.685 63.844 63.100 0.098 0.000 0.803 192 P CB 0.788 32.533 31.700 0.074 0.000 0.782 193 V N 0.766 120.746 119.914 0.110 0.000 2.340 193 V HA 0.230 4.345 4.120 -0.009 0.000 0.277 193 V C -0.669 175.534 176.094 0.181 0.000 1.017 193 V CA -0.676 61.682 62.300 0.096 0.000 0.820 193 V CB 0.554 32.393 31.823 0.026 0.000 1.028 193 V HN 0.079 nan 8.190 nan 0.000 0.436 194 H N 3.634 122.747 119.070 0.071 0.000 2.511 194 H HA 0.491 5.041 4.556 -0.009 0.000 0.328 194 H C -0.169 175.112 175.328 -0.080 0.000 1.044 194 H CA -0.478 55.584 56.048 0.024 0.000 1.212 194 H CB 1.306 31.067 29.762 -0.002 0.000 1.428 194 H HN 0.525 nan 8.280 nan 0.000 0.483 195 K N 6.334 126.300 120.400 -0.725 0.000 2.285 195 K HA 0.237 4.552 4.320 -0.009 0.000 0.286 195 K C -0.566 175.514 176.600 -0.866 0.000 1.072 195 K CA -0.475 55.273 56.287 -0.898 0.000 0.913 195 K CB 0.337 32.321 32.500 -0.859 0.000 1.067 195 K HN 0.605 nan 8.250 nan 0.000 0.479 196 L N 3.156 124.040 121.223 -0.564 0.000 2.472 196 L HA 0.048 4.383 4.340 -0.009 0.000 0.260 196 L C 1.762 178.474 176.870 -0.263 0.000 1.209 196 L CA -0.288 54.369 54.840 -0.305 0.000 0.817 196 L CB 0.495 42.507 42.059 -0.079 0.000 1.106 196 L HN 0.760 nan 8.230 nan 0.000 0.479 197 E N 1.709 121.817 120.200 -0.154 0.000 2.181 197 E HA -0.331 4.013 4.350 -0.009 0.000 0.225 197 E C 1.252 177.781 176.600 -0.118 0.000 1.073 197 E CA 2.479 58.811 56.400 -0.114 0.000 0.916 197 E CB -0.104 29.559 29.700 -0.063 0.000 0.793 197 E HN 0.829 nan 8.360 nan 0.000 0.472 198 D N -2.030 118.307 120.400 -0.104 0.000 2.349 198 D HA 0.095 4.730 4.640 -0.009 0.000 0.224 198 D C 1.290 177.519 176.300 -0.118 0.000 1.029 198 D CA 0.929 54.874 54.000 -0.091 0.000 0.879 198 D CB 0.164 40.923 40.800 -0.068 0.000 0.906 198 D HN 0.433 nan 8.370 nan 0.000 0.528 199 G N -0.811 107.874 108.800 -0.192 0.000 2.213 199 G HA2 -0.239 3.715 3.960 -0.009 0.000 0.226 199 G HA3 -0.239 3.715 3.960 -0.009 0.000 0.226 199 G C 0.402 175.119 174.900 -0.304 0.000 0.992 199 G CA 0.122 45.083 45.100 -0.233 0.000 0.632 199 G HN 0.438 nan 8.290 nan 0.000 0.511 200 T N 1.643 116.045 114.554 -0.253 0.000 2.814 200 T HA 0.476 4.821 4.350 -0.009 0.000 0.297 200 T C -0.133 174.381 174.700 -0.310 0.000 0.956 200 T CA 0.203 62.177 62.100 -0.210 0.000 1.123 200 T CB 0.536 69.309 68.868 -0.159 0.000 0.902 200 T HN 0.237 nan 8.240 nan 0.000 0.528 201 Y N 2.657 122.820 120.300 -0.228 0.000 2.327 201 Y HA 0.376 4.920 4.550 -0.010 0.000 0.336 201 Y C 0.590 176.342 175.900 -0.248 0.000 1.035 201 Y CA -1.056 56.906 58.100 -0.231 0.000 1.165 201 Y CB 0.470 38.774 38.460 -0.260 0.000 1.181 201 Y HN 0.381 nan 8.280 nan 0.000 0.494 202 L N 4.752 125.969 121.223 -0.009 0.000 2.290 202 L HA 0.415 4.750 4.340 -0.009 0.000 0.284 202 L C -0.615 176.219 176.870 -0.060 0.000 1.078 202 L CA -0.754 54.072 54.840 -0.024 0.000 0.815 202 L CB 0.567 42.692 42.059 0.111 0.000 1.162 202 L HN 0.361 nan 8.230 nan 0.000 0.435 203 V N 2.502 122.305 119.914 -0.185 0.000 2.376 203 V HA 0.216 4.330 4.120 -0.009 0.000 0.287 203 V C 0.547 176.624 176.094 -0.029 0.000 1.015 203 V CA -0.060 62.159 62.300 -0.134 0.000 0.834 203 V CB 1.561 33.201 31.823 -0.304 0.000 1.001 203 V HN 0.964 nan 8.190 nan 0.000 0.428 204 S N 3.481 119.197 115.700 0.027 0.000 2.632 204 S HA 0.315 4.779 4.470 -0.009 0.000 0.237 204 S C 0.608 175.260 174.600 0.086 0.000 1.037 204 S CA -0.503 57.710 58.200 0.021 0.000 1.009 204 S CB 0.246 63.445 63.200 -0.001 0.000 0.974 204 S HN 0.604 nan 8.310 nan 0.000 0.544 205 R N 0.569 121.145 120.500 0.126 0.000 2.441 205 R HA 0.328 4.662 4.340 -0.009 0.000 0.284 205 R C 0.603 177.033 176.300 0.216 0.000 1.070 205 R CA -0.400 55.803 56.100 0.172 0.000 1.047 205 R CB 0.342 30.738 30.300 0.160 0.000 1.016 205 R HN 0.283 nan 8.270 nan 0.000 0.477 206 Y N 2.669 123.040 120.300 0.118 0.000 2.114 206 Y HA -0.365 4.179 4.550 -0.010 0.000 0.282 206 Y C 2.112 178.080 175.900 0.114 0.000 1.165 206 Y CA 2.349 60.520 58.100 0.120 0.000 1.148 206 Y CB -0.032 38.482 38.460 0.090 0.000 0.972 206 Y HN 0.800 nan 8.280 nan 0.000 0.504 207 A N -0.077 122.943 122.820 0.334 0.000 1.902 207 A HA -0.209 4.106 4.320 -0.009 0.000 0.217 207 A C 1.928 179.638 177.584 0.210 0.000 1.181 207 A CA 2.065 54.245 52.037 0.239 0.000 0.623 207 A CB -0.774 18.329 19.000 0.173 0.000 0.818 207 A HN 0.560 nan 8.150 nan 0.000 0.443 208 D N -0.336 120.230 120.400 0.277 0.000 2.123 208 D HA -0.069 4.566 4.640 -0.009 0.000 0.200 208 D C 2.163 178.734 176.300 0.451 0.000 0.976 208 D CA 1.405 55.691 54.000 0.475 0.000 0.831 208 D CB -0.436 40.609 40.800 0.408 0.000 0.974 208 D HN 0.228 nan 8.370 nan 0.000 0.469 209 V N 1.013 121.084 119.914 0.263 0.000 2.261 209 V HA -0.230 3.885 4.120 -0.009 0.000 0.246 209 V C 2.601 178.663 176.094 -0.053 0.000 1.047 209 V CA 1.637 64.029 62.300 0.153 0.000 1.015 209 V CB -0.699 31.155 31.823 0.052 0.000 0.642 209 V HN 0.122 nan 8.190 nan 0.000 0.446 210 S N -0.996 114.634 115.700 -0.117 0.000 2.359 210 S HA -0.312 4.152 4.470 -0.009 0.000 0.223 210 S C 2.013 176.571 174.600 -0.069 0.000 1.039 210 S CA 2.376 60.492 58.200 -0.138 0.000 1.042 210 S CB -0.423 62.712 63.200 -0.108 0.000 0.915 210 S HN 0.842 nan 8.310 nan 0.000 0.439 211 H N -0.157 118.837 119.070 -0.126 0.000 2.343 211 H HA 0.089 4.639 4.556 -0.010 0.000 0.303 211 H C 1.639 176.792 175.328 -0.292 0.000 1.068 211 H CA 1.663 57.551 56.048 -0.267 0.000 1.359 211 H CB -0.339 29.139 29.762 -0.473 0.000 1.402 211 H HN 0.396 nan 8.280 nan 0.000 0.515 212 F N -0.058 119.829 119.950 -0.104 0.000 2.335 212 F HA 0.211 4.732 4.527 -0.010 0.000 0.296 212 F C 2.672 178.319 175.800 -0.255 0.000 1.091 212 F CA 0.777 58.702 58.000 -0.124 0.000 1.399 212 F CB -0.557 38.565 39.000 0.203 0.000 1.067 212 F HN 0.312 nan 8.300 nan 0.000 0.520 213 A N 0.930 123.486 122.820 -0.441 0.000 1.969 213 A HA -0.196 4.119 4.320 -0.009 0.000 0.218 213 A C 2.067 179.490 177.584 -0.269 0.000 1.169 213 A CA 1.693 53.196 52.037 -0.891 0.000 0.635 213 A CB -0.734 17.623 19.000 -1.071 0.000 0.810 213 A HN 0.506 nan 8.150 nan 0.000 0.445 214 K N -0.316 119.963 120.400 -0.202 0.000 2.426 214 K HA 0.278 4.592 4.320 -0.009 0.000 0.193 214 K C 0.078 176.617 176.600 -0.101 0.000 1.028 214 K CA -0.177 56.034 56.287 -0.127 0.000 1.047 214 K CB -0.412 32.014 32.500 -0.123 0.000 0.821 214 K HN 0.371 nan 8.250 nan 0.000 0.513 215 L N 2.262 123.419 121.223 -0.110 0.000 2.514 215 L HA 0.038 4.372 4.340 -0.009 0.000 0.280 215 L C -1.437 175.429 176.870 -0.006 0.000 1.223 215 L CA -1.435 53.362 54.840 -0.073 0.000 0.864 215 L CB 0.281 42.313 42.059 -0.044 0.000 1.118 215 L HN -0.070 nan 8.230 nan 0.000 0.494 216 P HA -0.206 nan 4.420 nan 0.000 0.217 216 P C 1.506 178.837 177.300 0.052 0.000 1.148 216 P CA 1.325 64.439 63.100 0.024 0.000 0.828 216 P CB 0.016 31.729 31.700 0.021 0.000 0.783 217 I N -6.308 114.299 120.570 0.061 0.000 2.916 217 I HA -0.012 4.152 4.170 -0.009 0.000 0.267 217 I C 0.620 176.801 176.117 0.107 0.000 1.263 217 I CA 0.791 62.140 61.300 0.081 0.000 1.471 217 I CB -0.702 37.348 38.000 0.084 0.000 1.089 217 I HN -0.188 nan 8.210 nan 0.000 0.468 218 M N 2.328 121.995 119.600 0.112 0.000 2.201 218 M HA 0.226 4.700 4.480 -0.009 0.000 0.345 218 M C 0.218 176.614 176.300 0.160 0.000 1.352 218 M CA 0.333 55.724 55.300 0.151 0.000 1.218 218 M CB 0.305 32.999 32.600 0.156 0.000 1.512 218 M HN 0.168 nan 8.290 nan 0.000 0.447 219 S N 2.227 118.042 115.700 0.192 0.000 2.545 219 S HA 0.354 4.819 4.470 -0.009 0.000 0.275 219 S C 1.052 175.802 174.600 0.251 0.000 1.299 219 S CA -0.751 57.569 58.200 0.199 0.000 1.048 219 S CB 0.693 64.002 63.200 0.183 0.000 0.938 219 S HN 0.583 nan 8.310 nan 0.000 0.496 220 V N 2.850 122.870 119.914 0.177 0.000 3.621 220 V HA 0.290 4.404 4.120 -0.009 0.000 0.285 220 V C 1.649 177.879 176.094 0.227 0.000 1.346 220 V CA 0.669 63.082 62.300 0.188 0.000 1.104 220 V CB -0.544 31.269 31.823 -0.018 0.000 0.913 220 V HN 0.935 nan 8.190 nan 0.000 0.432 221 E N 2.027 122.310 120.200 0.139 0.000 2.046 221 E HA -0.087 4.257 4.350 -0.009 0.000 0.190 221 E C -0.401 176.146 176.600 -0.088 0.000 0.982 221 E CA 1.466 57.910 56.400 0.072 0.000 0.800 221 E CB -0.664 29.073 29.700 0.062 0.000 0.756 221 E HN 0.532 nan 8.360 nan 0.000 0.449 222 P HA -0.007 nan 4.420 nan 0.000 0.220 222 P C 1.182 178.061 177.300 -0.702 0.000 1.152 222 P CA 1.643 64.397 63.100 -0.577 0.000 0.812 222 P CB -0.234 30.951 31.700 -0.858 0.000 0.792 223 G N -1.073 107.171 108.800 -0.928 0.000 2.424 223 G HA2 -0.203 3.751 3.960 -0.009 0.000 0.214 223 G HA3 -0.203 3.751 3.960 -0.009 0.000 0.214 223 G C 1.179 175.875 174.900 -0.339 0.000 1.202 223 G CA 0.367 45.110 45.100 -0.595 0.000 0.793 223 G HN 0.219 nan 8.290 nan 0.000 0.534 224 W N 1.255 122.508 121.300 -0.078 0.000 2.321 224 W HA -0.020 4.634 4.660 -0.010 0.000 0.306 224 W C 3.026 179.520 176.519 -0.042 0.000 1.217 224 W CA 0.957 58.285 57.345 -0.029 0.000 1.257 224 W CB -0.209 29.259 29.460 0.012 0.000 1.145 224 W HN 0.277 nan 8.180 nan 0.000 0.509 225 A N -0.461 122.436 122.820 0.128 0.000 2.024 225 A HA -0.201 4.113 4.320 -0.009 0.000 0.220 225 A C 1.532 179.119 177.584 0.005 0.000 1.164 225 A CA 1.893 53.959 52.037 0.048 0.000 0.643 225 A CB -0.551 18.447 19.000 -0.003 0.000 0.806 225 A HN 0.240 nan 8.150 nan 0.000 0.451 226 D N -0.851 119.523 120.400 -0.043 0.000 2.342 226 D HA 0.327 4.962 4.640 -0.009 0.000 0.221 226 D C 1.139 177.431 176.300 -0.015 0.000 1.101 226 D CA 0.682 54.652 54.000 -0.049 0.000 0.837 226 D CB 0.361 41.098 40.800 -0.106 0.000 0.938 226 D HN 0.409 nan 8.370 nan 0.000 0.508 227 A N 0.222 123.072 122.820 0.050 0.000 2.337 227 A HA 0.473 4.787 4.320 -0.009 0.000 0.227 227 A C 1.513 179.179 177.584 0.137 0.000 1.259 227 A CA 0.609 52.708 52.037 0.104 0.000 0.870 227 A CB -0.140 19.014 19.000 0.257 0.000 0.927 227 A HN 0.261 nan 8.150 nan 0.000 0.497 228 G N 0.561 109.401 108.800 0.067 0.000 2.629 228 G HA2 -0.360 3.594 3.960 -0.009 0.000 0.313 228 G HA3 -0.360 3.594 3.960 -0.009 0.000 0.313 228 G C -0.684 174.214 174.900 -0.005 0.000 1.217 228 G CA 0.542 45.665 45.100 0.038 0.000 0.994 228 G HN 0.317 nan 8.290 nan 0.000 0.549 229 P HA -0.095 nan 4.420 nan 0.000 0.216 229 P C 1.391 178.304 177.300 -0.645 0.000 1.150 229 P CA 2.194 65.147 63.100 -0.245 0.000 0.843 229 P CB -0.167 31.506 31.700 -0.044 0.000 0.787 230 W N -0.557 120.565 121.300 -0.297 0.000 2.825 230 W HA 0.120 4.774 4.660 -0.010 0.000 0.243 230 W C 2.216 178.679 176.519 -0.094 0.000 1.293 230 W CA 0.475 57.682 57.345 -0.230 0.000 1.403 230 W CB -0.747 28.855 29.460 0.236 0.000 1.134 230 W HN -0.089 nan 8.180 nan 0.000 0.666 231 A N -0.155 122.726 122.820 0.102 0.000 2.131 231 A HA -0.189 4.125 4.320 -0.009 0.000 0.220 231 A C 1.983 179.556 177.584 -0.019 0.000 1.158 231 A CA 1.580 53.669 52.037 0.086 0.000 0.665 231 A CB -0.895 18.126 19.000 0.034 0.000 0.795 231 A HN 0.203 nan 8.150 nan 0.000 0.460 232 V N -0.223 119.588 119.914 -0.172 0.000 2.469 232 V HA -0.258 3.857 4.120 -0.009 0.000 0.251 232 V C 2.688 178.723 176.094 -0.098 0.000 1.064 232 V CA 2.317 64.514 62.300 -0.172 0.000 1.066 232 V CB -0.743 30.884 31.823 -0.326 0.000 0.667 232 V HN 0.632 nan 8.190 nan 0.000 0.461 233 A N -0.934 121.817 122.820 -0.114 0.000 2.019 233 A HA -0.167 4.147 4.320 -0.009 0.000 0.219 233 A C 2.377 179.842 177.584 -0.197 0.000 1.164 233 A CA 1.976 53.848 52.037 -0.274 0.000 0.644 233 A CB -0.703 17.745 19.000 -0.919 0.000 0.805 233 A HN 0.601 nan 8.150 nan 0.000 0.449 234 S N 0.192 115.880 115.700 -0.019 0.000 2.440 234 S HA -0.117 4.348 4.470 -0.009 0.000 0.238 234 S C 0.833 175.461 174.600 0.047 0.000 1.010 234 S CA 1.289 59.526 58.200 0.061 0.000 0.972 234 S CB -0.228 63.028 63.200 0.093 0.000 0.774 234 S HN 0.582 nan 8.310 nan 0.000 0.501 235 D N 1.445 121.856 120.400 0.019 0.000 2.358 235 D HA 0.132 4.766 4.640 -0.009 0.000 0.224 235 D C 0.778 177.102 176.300 0.040 0.000 1.123 235 D CA 0.205 54.230 54.000 0.042 0.000 0.833 235 D CB 0.381 41.198 40.800 0.028 0.000 0.946 235 D HN 0.510 nan 8.370 nan 0.000 0.505 236 T N -4.401 110.166 114.554 0.022 0.000 2.883 236 T HA 0.601 4.946 4.350 -0.009 0.000 0.284 236 T C 1.450 176.190 174.700 0.067 0.000 1.041 236 T CA -0.274 61.849 62.100 0.039 0.000 1.007 236 T CB 1.887 70.776 68.868 0.035 0.000 1.220 236 T HN -0.196 nan 8.240 nan 0.000 0.552 237 A N 0.170 123.045 122.820 0.092 0.000 1.948 237 A HA -0.005 4.309 4.320 -0.009 0.000 0.220 237 A C 2.169 179.954 177.584 0.334 0.000 1.177 237 A CA 1.779 53.929 52.037 0.189 0.000 0.636 237 A CB -1.209 17.851 19.000 0.100 0.000 0.815 237 A HN 0.799 nan 8.150 nan 0.000 0.449 238 L N -0.435 120.866 121.223 0.129 0.000 2.079 238 L HA -0.074 4.261 4.340 -0.009 0.000 0.210 238 L C 1.933 178.773 176.870 -0.050 0.000 1.081 238 L CA 2.139 56.977 54.840 -0.004 0.000 0.752 238 L CB -0.613 41.273 42.059 -0.290 0.000 0.896 238 L HN 0.324 nan 8.230 nan 0.000 0.433 239 G N -1.923 106.842 108.800 -0.060 0.000 3.774 239 G HA2 0.311 4.265 3.960 -0.009 0.000 0.287 239 G HA3 0.311 4.265 3.960 -0.009 0.000 0.287 239 G C -0.259 174.761 174.900 0.201 0.000 1.030 239 G CA 0.108 45.284 45.100 0.128 0.000 0.824 239 G HN 0.283 nan 8.290 nan 0.000 0.518 240 S N 0.607 116.461 115.700 0.256 0.000 2.532 240 S HA 0.462 4.926 4.470 -0.009 0.000 0.299 240 S C -1.306 173.496 174.600 0.338 0.000 1.105 240 S CA -0.780 57.582 58.200 0.269 0.000 1.018 240 S CB 2.331 65.679 63.200 0.248 0.000 1.021 240 S HN 0.149 nan 8.310 nan 0.000 0.483 241 D N 2.869 123.419 120.400 0.251 0.000 2.329 241 D HA 0.373 5.007 4.640 -0.009 0.000 0.246 241 D C -2.308 174.114 176.300 0.204 0.000 1.111 241 D CA -1.398 52.726 54.000 0.207 0.000 0.941 241 D CB 0.322 41.215 40.800 0.156 0.000 1.169 241 D HN 0.158 nan 8.370 nan 0.000 0.441 242 P HA 0.076 nan 4.420 nan 0.000 0.270 242 P C -1.698 175.679 177.300 0.129 0.000 1.223 242 P CA -0.741 62.444 63.100 0.142 0.000 0.785 242 P CB -0.001 31.746 31.700 0.077 0.000 0.923 243 P HA -0.089 nan 4.420 nan 0.000 0.227 243 P C 1.273 178.674 177.300 0.168 0.000 1.161 243 P CA 1.244 64.420 63.100 0.126 0.000 0.788 243 P CB -0.057 31.703 31.700 0.099 0.000 0.822 244 H N -0.138 118.982 119.070 0.083 0.000 2.421 244 H HA -0.156 4.395 4.556 -0.009 0.000 0.298 244 H C 2.170 177.544 175.328 0.078 0.000 1.087 244 H CA 1.464 57.553 56.048 0.069 0.000 1.330 244 H CB -0.878 28.922 29.762 0.065 0.000 1.388 244 H HN 0.168 nan 8.280 nan 0.000 0.526 245 H N -0.325 118.751 119.070 0.010 0.000 2.325 245 H HA -0.168 4.382 4.556 -0.010 0.000 0.293 245 H C 1.374 176.644 175.328 -0.096 0.000 1.106 245 H CA 2.242 58.258 56.048 -0.052 0.000 1.247 245 H CB -0.194 29.549 29.762 -0.032 0.000 1.359 245 H HN 0.437 nan 8.280 nan 0.000 0.488 246 T N 0.701 115.200 114.554 -0.092 0.000 2.746 246 T HA -0.085 4.259 4.350 -0.009 0.000 0.267 246 T C 2.401 177.005 174.700 -0.161 0.000 1.039 246 T CA 1.338 63.367 62.100 -0.118 0.000 1.142 246 T CB -0.452 68.420 68.868 0.006 0.000 0.866 246 T HN 0.168 nan 8.240 nan 0.000 0.444 247 V N 1.578 121.401 119.914 -0.152 0.000 2.307 247 V HA -0.113 4.001 4.120 -0.009 0.000 0.245 247 V C 2.496 178.454 176.094 -0.228 0.000 1.045 247 V CA 1.430 63.638 62.300 -0.153 0.000 1.024 247 V CB -0.800 30.959 31.823 -0.107 0.000 0.651 247 V HN 0.408 nan 8.190 nan 0.000 0.449 248 L N -0.652 120.350 121.223 -0.370 0.000 2.042 248 L HA -0.164 4.170 4.340 -0.009 0.000 0.210 248 L C 2.844 179.599 176.870 -0.192 0.000 1.076 248 L CA 1.474 56.150 54.840 -0.273 0.000 0.749 248 L CB -0.671 41.232 42.059 -0.260 0.000 0.893 248 L HN 0.187 nan 8.230 nan 0.000 0.432 249 R N -0.068 120.265 120.500 -0.279 0.000 2.096 249 R HA -0.129 4.205 4.340 -0.009 0.000 0.235 249 R C 2.271 178.530 176.300 -0.068 0.000 1.127 249 R CA 1.108 57.098 56.100 -0.183 0.000 0.968 249 R CB -0.689 29.435 30.300 -0.293 0.000 0.861 249 R HN 0.356 nan 8.270 nan 0.000 0.440 250 R N 0.826 121.279 120.500 -0.079 0.000 2.105 250 R HA -0.151 4.184 4.340 -0.009 0.000 0.239 250 R C 1.894 178.209 176.300 0.025 0.000 1.135 250 R CA 1.359 57.449 56.100 -0.016 0.000 0.967 250 R CB 0.080 30.367 30.300 -0.021 0.000 0.861 250 R HN 0.164 nan 8.270 nan 0.000 0.442 251 Q N -0.606 119.191 119.800 -0.005 0.000 2.170 251 Q HA -0.126 4.208 4.340 -0.009 0.000 0.203 251 Q C 1.947 177.984 176.000 0.062 0.000 0.976 251 Q CA 2.205 58.019 55.803 0.018 0.000 0.858 251 Q CB -0.107 28.600 28.738 -0.053 0.000 0.907 251 Q HN 0.593 nan 8.270 nan 0.000 0.433 252 T N -3.035 111.548 114.554 0.048 0.000 3.018 252 T HA 0.088 4.432 4.350 -0.009 0.000 0.246 252 T C 1.471 176.385 174.700 0.356 0.000 1.026 252 T CA 0.236 62.398 62.100 0.102 0.000 1.081 252 T CB -0.053 68.738 68.868 -0.128 0.000 0.970 252 T HN -0.028 nan 8.240 nan 0.000 0.475 253 N N 2.960 121.816 118.700 0.259 0.000 2.094 253 N HA -0.122 4.612 4.740 -0.009 0.000 0.191 253 N C 1.771 177.418 175.510 0.229 0.000 1.023 253 N CA 1.859 55.068 53.050 0.266 0.000 0.857 253 N CB -0.334 38.237 38.487 0.140 0.000 1.013 253 N HN 0.797 nan 8.380 nan 0.000 0.426 254 K N -0.971 119.517 120.400 0.146 0.000 2.362 254 K HA -0.091 4.224 4.320 -0.009 0.000 0.200 254 K C 1.229 177.752 176.600 -0.128 0.000 1.046 254 K CA 0.834 57.128 56.287 0.010 0.000 0.952 254 K CB -0.370 32.109 32.500 -0.036 0.000 0.753 254 K HN 0.204 nan 8.250 nan 0.000 0.466 255 W N 0.048 121.285 121.300 -0.105 0.000 2.905 255 W HA 0.192 4.846 4.660 -0.010 0.000 0.251 255 W C 0.116 176.419 176.519 -0.360 0.000 1.305 255 W CA -0.101 57.056 57.345 -0.313 0.000 1.465 255 W CB 0.244 29.282 29.460 -0.704 0.000 1.122 255 W HN -0.044 nan 8.180 nan 0.000 0.659 256 F N -0.042 120.131 119.950 0.371 0.000 2.790 256 F HA 0.191 4.712 4.527 -0.009 0.000 0.371 256 F C 0.989 176.896 175.800 0.179 0.000 1.293 256 F CA -0.977 57.229 58.000 0.344 0.000 1.205 256 F CB -0.881 38.303 39.000 0.307 0.000 1.047 256 F HN -0.394 nan 8.300 nan 0.000 0.510 257 T N -2.516 112.161 114.554 0.205 0.000 2.856 257 T HA 0.160 4.505 4.350 -0.009 0.000 0.306 257 T C -1.631 173.109 174.700 0.067 0.000 1.062 257 T CA -1.341 60.816 62.100 0.094 0.000 1.083 257 T CB 1.333 70.203 68.868 0.003 0.000 0.984 257 T HN -0.126 nan 8.240 nan 0.000 0.542 258 P HA -0.039 nan 4.420 nan 0.000 0.215 258 P C 1.448 178.726 177.300 -0.037 0.000 1.153 258 P CA 1.282 64.393 63.100 0.019 0.000 0.853 258 P CB 0.064 31.769 31.700 0.009 0.000 0.788 259 K N -0.780 119.575 120.400 -0.075 0.000 2.097 259 K HA -0.047 4.268 4.320 -0.009 0.000 0.205 259 K C 2.116 178.573 176.600 -0.239 0.000 1.050 259 K CA 0.990 57.200 56.287 -0.130 0.000 0.938 259 K CB -0.612 31.815 32.500 -0.120 0.000 0.718 259 K HN 0.144 nan 8.250 nan 0.000 0.442 260 L N 0.482 121.540 121.223 -0.275 0.000 2.046 260 L HA -0.189 4.145 4.340 -0.009 0.000 0.208 260 L C 2.312 178.673 176.870 -0.849 0.000 1.077 260 L CA 0.898 55.389 54.840 -0.581 0.000 0.747 260 L CB -0.427 41.416 42.059 -0.361 0.000 0.896 260 L HN -0.009 nan 8.230 nan 0.000 0.432 261 V N -0.108 119.652 119.914 -0.256 0.000 2.332 261 V HA -0.315 3.800 4.120 -0.009 0.000 0.248 261 V C 2.141 178.205 176.094 -0.051 0.000 1.055 261 V CA 1.876 64.191 62.300 0.025 0.000 1.038 261 V CB -0.577 31.394 31.823 0.247 0.000 0.651 261 V HN 0.466 nan 8.190 nan 0.000 0.450 262 D N 0.660 121.000 120.400 -0.101 0.000 2.149 262 D HA -0.179 4.455 4.640 -0.009 0.000 0.194 262 D C 2.145 178.380 176.300 -0.109 0.000 1.001 262 D CA 1.878 55.832 54.000 -0.076 0.000 0.849 262 D CB -0.525 40.226 40.800 -0.081 0.000 0.939 262 D HN 0.523 nan 8.370 nan 0.000 0.449 263 G N -0.236 108.397 108.800 -0.277 0.000 2.394 263 G HA2 -0.190 3.764 3.960 -0.009 0.000 0.215 263 G HA3 -0.190 3.764 3.960 -0.009 0.000 0.215 263 G C 1.559 176.427 174.900 -0.054 0.000 1.165 263 G CA 0.243 45.190 45.100 -0.255 0.000 0.784 263 G HN 0.337 nan 8.290 nan 0.000 0.535 264 W N 0.745 122.097 121.300 0.086 0.000 2.342 264 W HA -0.066 4.588 4.660 -0.010 0.000 0.297 264 W C 2.541 179.121 176.519 0.103 0.000 1.213 264 W CA 0.816 58.229 57.345 0.114 0.000 1.251 264 W CB -0.305 29.264 29.460 0.182 0.000 1.136 264 W HN 0.114 nan 8.180 nan 0.000 0.526 265 V N -1.025 119.063 119.914 0.290 0.000 3.573 265 V HA 0.110 4.224 4.120 -0.009 0.000 0.270 265 V C 1.920 178.100 176.094 0.144 0.000 1.221 265 V CA 0.802 63.223 62.300 0.202 0.000 1.163 265 V CB -0.649 31.269 31.823 0.158 0.000 0.847 265 V HN 0.163 nan 8.190 nan 0.000 0.468 266 R N 0.630 121.210 120.500 0.134 0.000 2.096 266 R HA -0.114 4.220 4.340 -0.009 0.000 0.235 266 R C 2.379 178.747 176.300 0.113 0.000 1.127 266 R CA 2.138 58.299 56.100 0.102 0.000 0.968 266 R CB -0.553 29.799 30.300 0.088 0.000 0.861 266 R HN 0.625 nan 8.270 nan 0.000 0.440 267 T N -0.137 114.504 114.554 0.145 0.000 2.708 267 T HA -0.128 4.216 4.350 -0.009 0.000 0.266 267 T C 1.703 176.470 174.700 0.111 0.000 1.037 267 T CA 1.924 64.101 62.100 0.129 0.000 1.146 267 T CB -0.324 68.634 68.868 0.150 0.000 0.865 267 T HN 0.389 nan 8.240 nan 0.000 0.435 268 T N 1.825 116.451 114.554 0.120 0.000 2.684 268 T HA -0.159 4.186 4.350 -0.009 0.000 0.267 268 T C 1.995 176.749 174.700 0.089 0.000 1.036 268 T CA 1.478 63.639 62.100 0.101 0.000 1.148 268 T CB -0.234 68.694 68.868 0.100 0.000 0.863 268 T HN 0.369 nan 8.240 nan 0.000 0.436 269 R N 1.221 121.776 120.500 0.091 0.000 2.073 269 R HA -0.118 4.217 4.340 -0.009 0.000 0.234 269 R C 2.349 178.697 176.300 0.079 0.000 1.134 269 R CA 1.715 57.866 56.100 0.085 0.000 0.952 269 R CB -0.177 30.171 30.300 0.081 0.000 0.850 269 R HN 0.492 nan 8.270 nan 0.000 0.433 270 E N 0.105 120.351 120.200 0.077 0.000 2.058 270 E HA -0.216 4.128 4.350 -0.009 0.000 0.194 270 E C 1.933 178.574 176.600 0.068 0.000 0.997 270 E CA 1.411 57.853 56.400 0.069 0.000 0.801 270 E CB -0.065 29.677 29.700 0.069 0.000 0.746 270 E HN 0.204 nan 8.360 nan 0.000 0.450 271 L N 0.049 121.316 121.223 0.072 0.000 2.072 271 L HA -0.133 4.201 4.340 -0.009 0.000 0.205 271 L C 2.259 179.169 176.870 0.067 0.000 1.079 271 L CA 1.079 55.960 54.840 0.068 0.000 0.752 271 L CB -0.528 41.574 42.059 0.072 0.000 0.906 271 L HN 0.028 nan 8.230 nan 0.000 0.436 272 V N -0.315 119.643 119.914 0.074 0.000 2.295 272 V HA -0.217 3.897 4.120 -0.009 0.000 0.246 272 V C 2.548 178.693 176.094 0.085 0.000 1.049 272 V CA 1.909 64.257 62.300 0.079 0.000 1.024 272 V CB -1.405 30.472 31.823 0.090 0.000 0.648 272 V HN 0.562 nan 8.190 nan 0.000 0.447 273 G N -0.462 108.387 108.800 0.081 0.000 2.418 273 G HA2 -0.261 3.693 3.960 -0.009 0.000 0.217 273 G HA3 -0.261 3.693 3.960 -0.009 0.000 0.217 273 G C 1.240 176.181 174.900 0.067 0.000 1.158 273 G CA 1.074 46.220 45.100 0.076 0.000 0.771 273 G HN 0.498 nan 8.290 nan 0.000 0.545 274 D N 0.033 120.469 120.400 0.061 0.000 2.097 274 D HA -0.086 4.548 4.640 -0.009 0.000 0.195 274 D C 2.396 178.727 176.300 0.053 0.000 0.989 274 D CA 0.553 54.584 54.000 0.052 0.000 0.827 274 D CB -0.370 40.460 40.800 0.049 0.000 0.966 274 D HN 0.270 nan 8.370 nan 0.000 0.456 275 L N 0.375 121.632 121.223 0.056 0.000 2.017 275 L HA -0.123 4.211 4.340 -0.009 0.000 0.208 275 L C 2.213 179.118 176.870 0.059 0.000 1.073 275 L CA 1.348 56.217 54.840 0.049 0.000 0.745 275 L CB -0.274 41.812 42.059 0.045 0.000 0.894 275 L HN 0.014 nan 8.230 nan 0.000 0.432 276 L N -0.725 120.548 121.223 0.084 0.000 2.141 276 L HA -0.186 4.148 4.340 -0.009 0.000 0.209 276 L C 2.058 178.994 176.870 0.110 0.000 1.094 276 L CA 0.964 55.878 54.840 0.123 0.000 0.763 276 L CB -0.792 41.380 42.059 0.188 0.000 0.908 276 L HN 0.302 nan 8.230 nan 0.000 0.437 277 D N 0.207 120.655 120.400 0.079 0.000 2.218 277 D HA -0.119 4.516 4.640 -0.009 0.000 0.204 277 D C 2.060 178.391 176.300 0.053 0.000 0.976 277 D CA 1.302 55.338 54.000 0.060 0.000 0.853 277 D CB -0.119 40.708 40.800 0.046 0.000 0.939 277 D HN 0.326 nan 8.370 nan 0.000 0.481 278 G N 0.287 109.116 108.800 0.049 0.000 2.813 278 G HA2 0.079 4.033 3.960 -0.009 0.000 0.209 278 G HA3 0.079 4.033 3.960 -0.009 0.000 0.209 278 G C 0.800 175.721 174.900 0.035 0.000 1.150 278 G CA 0.436 45.558 45.100 0.037 0.000 0.785 278 G HN 0.273 nan 8.290 nan 0.000 0.535 279 V N -2.367 117.575 119.914 0.047 0.000 2.743 279 V HA 0.618 4.732 4.120 -0.009 0.000 0.301 279 V C -0.545 175.574 176.094 0.043 0.000 1.057 279 V CA -1.385 60.938 62.300 0.038 0.000 1.006 279 V CB 1.945 33.788 31.823 0.033 0.000 1.024 279 V HN -0.021 nan 8.190 nan 0.000 0.473 280 E N 1.848 122.065 120.200 0.029 0.000 2.283 280 E HA 0.581 4.925 4.350 -0.009 0.000 0.267 280 E C 0.252 176.872 176.600 0.033 0.000 1.045 280 E CA -0.317 56.100 56.400 0.029 0.000 0.884 280 E CB 1.736 31.447 29.700 0.018 0.000 1.106 280 E HN 1.118 nan 8.360 nan 0.000 0.408 281 A N 0.512 123.356 122.820 0.039 0.000 2.546 281 A HA 0.384 4.699 4.320 -0.009 0.000 0.243 281 A C 1.251 178.848 177.584 0.021 0.000 1.063 281 A CA 0.877 52.941 52.037 0.045 0.000 0.757 281 A CB -0.541 18.489 19.000 0.050 0.000 0.991 281 A HN 0.795 nan 8.150 nan 0.000 0.503 282 G N 0.773 109.579 108.800 0.010 0.000 2.184 282 G HA2 -0.294 3.661 3.960 -0.009 0.000 0.264 282 G HA3 -0.294 3.661 3.960 -0.009 0.000 0.264 282 G C 0.419 175.304 174.900 -0.025 0.000 0.975 282 G CA 0.669 45.762 45.100 -0.012 0.000 0.642 282 G HN 1.224 nan 8.290 nan 0.000 0.536 283 Q N 0.422 120.209 119.800 -0.022 0.000 2.337 283 Q HA 0.438 4.772 4.340 -0.009 0.000 0.270 283 Q C 0.543 176.516 176.000 -0.046 0.000 1.002 283 Q CA -0.371 55.416 55.803 -0.026 0.000 0.888 283 Q CB 0.790 29.520 28.738 -0.015 0.000 1.222 283 Q HN 0.248 nan 8.270 nan 0.000 0.400 284 V N 6.335 126.224 119.914 -0.041 0.000 2.479 284 V HA 0.087 4.201 4.120 -0.009 0.000 0.281 284 V C 0.313 176.376 176.094 -0.052 0.000 1.031 284 V CA 0.398 62.668 62.300 -0.050 0.000 1.038 284 V CB 0.200 31.999 31.823 -0.041 0.000 0.981 284 V HN 0.650 nan 8.190 nan 0.000 0.478 285 I N 4.187 124.716 120.570 -0.069 0.000 2.412 285 I HA 0.338 4.503 4.170 -0.009 0.000 0.296 285 I C 0.372 176.451 176.117 -0.064 0.000 0.987 285 I CA -0.485 60.777 61.300 -0.064 0.000 1.180 285 I CB 1.730 39.681 38.000 -0.082 0.000 1.340 285 I HN 0.482 nan 8.210 nan 0.000 0.455 286 E N 5.851 126.021 120.200 -0.051 0.000 1.893 286 E HA 0.230 4.575 4.350 -0.009 0.000 0.269 286 E C 0.593 177.158 176.600 -0.059 0.000 1.129 286 E CA -0.210 56.159 56.400 -0.051 0.000 0.904 286 E CB 1.191 30.868 29.700 -0.039 0.000 1.077 286 E HN 0.760 nan 8.360 nan 0.000 0.407 287 A N 5.180 127.950 122.820 -0.084 0.000 2.019 287 A HA -0.178 4.137 4.320 -0.009 0.000 0.219 287 A C 2.121 179.650 177.584 -0.092 0.000 1.164 287 A CA 1.381 53.362 52.037 -0.094 0.000 0.644 287 A CB -0.193 18.728 19.000 -0.132 0.000 0.805 287 A HN 0.585 nan 8.150 nan 0.000 0.449 288 R N -0.474 119.964 120.500 -0.103 0.000 2.062 288 R HA -0.123 4.211 4.340 -0.009 0.000 0.231 288 R C 2.477 178.766 176.300 -0.018 0.000 1.136 288 R CA 1.618 57.672 56.100 -0.078 0.000 0.948 288 R CB -0.305 29.973 30.300 -0.038 0.000 0.845 288 R HN 0.543 nan 8.270 nan 0.000 0.430 289 R N -0.006 120.483 120.500 -0.018 0.000 2.066 289 R HA -0.111 4.223 4.340 -0.009 0.000 0.232 289 R C 1.118 177.414 176.300 -0.006 0.000 1.131 289 R CA 2.057 58.148 56.100 -0.015 0.000 0.955 289 R CB -0.067 30.215 30.300 -0.030 0.000 0.851 289 R HN 0.275 nan 8.270 nan 0.000 0.432 290 D N -0.158 120.234 120.400 -0.012 0.000 2.305 290 D HA -0.008 4.627 4.640 -0.009 0.000 0.206 290 D C 1.637 177.944 176.300 0.012 0.000 0.974 290 D CA 0.708 54.708 54.000 -0.000 0.000 0.871 290 D CB 0.391 41.187 40.800 -0.007 0.000 0.947 290 D HN 0.295 nan 8.370 nan 0.000 0.516 291 L N -0.382 120.844 121.223 0.004 0.000 2.609 291 L HA 0.304 4.638 4.340 -0.009 0.000 0.230 291 L C 1.805 178.690 176.870 0.025 0.000 1.087 291 L CA 0.111 54.963 54.840 0.020 0.000 0.874 291 L CB 0.442 42.508 42.059 0.013 0.000 1.114 291 L HN -0.088 nan 8.230 nan 0.000 0.488 292 A N -0.684 122.147 122.820 0.018 0.000 2.080 292 A HA 0.121 4.435 4.320 -0.009 0.000 0.211 292 A C 1.930 179.558 177.584 0.072 0.000 1.708 292 A CA 0.352 52.406 52.037 0.029 0.000 0.825 292 A CB -0.420 18.580 19.000 0.001 0.000 1.261 292 A HN -0.082 nan 8.150 nan 0.000 0.573 293 V N 0.098 120.062 119.914 0.082 0.000 2.244 293 V HA -0.188 3.926 4.120 -0.009 0.000 0.244 293 V C 2.565 178.731 176.094 0.121 0.000 1.042 293 V CA 2.156 64.533 62.300 0.129 0.000 1.006 293 V CB -0.701 31.165 31.823 0.072 0.000 0.641 293 V HN 0.307 nan 8.190 nan 0.000 0.446 294 V N 0.298 120.253 119.914 0.069 0.000 2.307 294 V HA -0.123 3.992 4.120 -0.009 0.000 0.245 294 V C 0.066 176.234 176.094 0.122 0.000 1.045 294 V CA 2.423 64.775 62.300 0.087 0.000 1.024 294 V CB -1.697 30.153 31.823 0.045 0.000 0.651 294 V HN 0.511 nan 8.190 nan 0.000 0.449 295 P HA -0.165 nan 4.420 nan 0.000 0.215 295 P C 1.919 179.281 177.300 0.104 0.000 1.153 295 P CA 2.365 65.520 63.100 0.092 0.000 0.853 295 P CB -0.274 31.470 31.700 0.073 0.000 0.788 296 T N -4.292 110.331 114.554 0.115 0.000 2.904 296 T HA -0.173 4.171 4.350 -0.009 0.000 0.267 296 T C 1.840 176.618 174.700 0.130 0.000 1.059 296 T CA 1.283 63.453 62.100 0.116 0.000 1.137 296 T CB -1.295 67.640 68.868 0.112 0.000 0.879 296 T HN 0.129 nan 8.240 nan 0.000 0.467 297 H N 1.299 120.424 119.070 0.092 0.000 2.321 297 H HA 0.053 4.603 4.556 -0.009 0.000 0.300 297 H C 2.011 177.374 175.328 0.058 0.000 1.087 297 H CA 1.811 57.897 56.048 0.064 0.000 1.319 297 H CB -0.624 29.140 29.762 0.002 0.000 1.379 297 H HN 0.213 nan 8.280 nan 0.000 0.501 298 V N -0.016 119.904 119.914 0.010 0.000 2.427 298 V HA -0.233 3.881 4.120 -0.009 0.000 0.248 298 V C 2.407 178.493 176.094 -0.013 0.000 1.051 298 V CA 2.005 64.293 62.300 -0.020 0.000 1.048 298 V CB -0.799 31.074 31.823 0.084 0.000 0.666 298 V HN 0.554 nan 8.190 nan 0.000 0.456 299 T N 0.140 114.716 114.554 0.036 0.000 2.635 299 T HA -0.329 4.015 4.350 -0.009 0.000 0.267 299 T C 1.902 176.618 174.700 0.027 0.000 1.040 299 T CA 2.478 64.624 62.100 0.075 0.000 1.156 299 T CB -0.348 68.592 68.868 0.121 0.000 0.863 299 T HN 0.351 nan 8.240 nan 0.000 0.430 300 M N 1.325 120.921 119.600 -0.008 0.000 2.229 300 M HA 0.215 4.689 4.480 -0.009 0.000 0.264 300 M C 2.255 178.518 176.300 -0.062 0.000 1.063 300 M CA 1.131 56.423 55.300 -0.012 0.000 1.114 300 M CB -0.742 31.872 32.600 0.024 0.000 1.387 300 M HN 0.205 nan 8.290 nan 0.000 0.420 301 A N -0.004 122.739 122.820 -0.127 0.000 1.930 301 A HA -0.147 4.168 4.320 -0.009 0.000 0.217 301 A C 2.273 179.819 177.584 -0.063 0.000 1.175 301 A CA 1.567 53.567 52.037 -0.062 0.000 0.627 301 A CB -0.592 18.357 19.000 -0.086 0.000 0.815 301 A HN 0.565 nan 8.150 nan 0.000 0.443 302 R N -0.611 119.856 120.500 -0.055 0.000 2.081 302 R HA -0.088 4.247 4.340 -0.009 0.000 0.235 302 R C 2.035 178.247 176.300 -0.147 0.000 1.131 302 R CA 1.469 57.546 56.100 -0.039 0.000 0.960 302 R CB -0.568 29.758 30.300 0.044 0.000 0.856 302 R HN 0.414 nan 8.270 nan 0.000 0.436 303 V N 1.608 121.343 119.914 -0.299 0.000 2.295 303 V HA -0.233 3.881 4.120 -0.009 0.000 0.246 303 V C 2.279 178.058 176.094 -0.526 0.000 1.049 303 V CA 1.671 63.557 62.300 -0.690 0.000 1.024 303 V CB -0.424 30.862 31.823 -0.894 0.000 0.648 303 V HN 0.269 nan 8.190 nan 0.000 0.447 304 L N -0.910 120.107 121.223 -0.344 0.000 2.201 304 L HA -0.107 4.227 4.340 -0.009 0.000 0.212 304 L C 1.145 177.855 176.870 -0.266 0.000 1.105 304 L CA 0.902 55.545 54.840 -0.328 0.000 0.775 304 L CB -0.568 41.389 42.059 -0.170 0.000 0.913 304 L HN 0.439 nan 8.230 nan 0.000 0.440 305 Q N 0.287 119.981 119.800 -0.177 0.000 2.459 305 Q HA -0.163 4.171 4.340 -0.009 0.000 0.314 305 Q C -0.892 175.048 176.000 -0.100 0.000 1.432 305 Q CA 0.265 56.006 55.803 -0.103 0.000 0.823 305 Q CB -1.563 27.125 28.738 -0.083 0.000 1.124 305 Q HN 0.424 nan 8.270 nan 0.000 0.392 306 L N -0.560 120.611 121.223 -0.088 0.000 2.301 306 L HA 0.674 5.009 4.340 -0.009 0.000 0.264 306 L C -2.038 174.813 176.870 -0.031 0.000 1.016 306 L CA -2.481 52.297 54.840 -0.103 0.000 0.821 306 L CB 1.319 43.261 42.059 -0.196 0.000 1.346 306 L HN -0.082 nan 8.230 nan 0.000 0.429 307 P HA 0.027 nan 4.420 nan 0.000 0.267 307 P C -0.239 177.146 177.300 0.141 0.000 1.200 307 P CA 0.180 63.305 63.100 0.041 0.000 0.772 307 P CB 0.709 32.425 31.700 0.026 0.000 0.855 308 E N 0.680 120.965 120.200 0.142 0.000 2.473 308 E HA -0.064 4.280 4.350 -0.009 0.000 0.204 308 E C 0.472 177.217 176.600 0.242 0.000 0.994 308 E CA 0.160 56.664 56.400 0.174 0.000 0.945 308 E CB 0.197 29.962 29.700 0.108 0.000 0.990 308 E HN 0.513 nan 8.360 nan 0.000 0.493 309 D N -0.097 120.414 120.400 0.186 0.000 2.328 309 D HA -0.080 4.554 4.640 -0.009 0.000 0.221 309 D C 0.477 176.846 176.300 0.115 0.000 1.072 309 D CA 0.178 54.258 54.000 0.132 0.000 0.850 309 D CB 0.113 40.965 40.800 0.088 0.000 0.922 309 D HN -0.084 nan 8.370 nan 0.000 0.516 310 D N -0.125 120.378 120.400 0.172 0.000 2.460 310 D HA 0.327 4.962 4.640 -0.009 0.000 0.229 310 D C 1.725 177.919 176.300 -0.176 0.000 1.170 310 D CA 0.015 54.063 54.000 0.081 0.000 0.827 310 D CB 0.271 41.206 40.800 0.224 0.000 0.973 310 D HN 0.135 nan 8.370 nan 0.000 0.496 311 A N 0.283 122.906 122.820 -0.328 0.000 1.908 311 A HA -0.202 4.112 4.320 -0.009 0.000 0.218 311 A C 1.876 179.185 177.584 -0.458 0.000 1.181 311 A CA 1.448 53.063 52.037 -0.704 0.000 0.627 311 A CB -0.190 18.556 19.000 -0.423 0.000 0.818 311 A HN 0.225 nan 8.150 nan 0.000 0.445 312 D N -0.102 120.142 120.400 -0.259 0.000 2.117 312 D HA -0.048 4.587 4.640 -0.009 0.000 0.198 312 D C 2.184 178.346 176.300 -0.230 0.000 0.982 312 D CA 1.527 55.397 54.000 -0.217 0.000 0.828 312 D CB -0.269 40.446 40.800 -0.143 0.000 0.967 312 D HN 0.468 nan 8.370 nan 0.000 0.464 313 A N 0.760 123.455 122.820 -0.209 0.000 1.970 313 A HA -0.026 4.288 4.320 -0.009 0.000 0.216 313 A C 2.529 179.954 177.584 -0.266 0.000 1.170 313 A CA 0.461 52.331 52.037 -0.277 0.000 0.645 313 A CB -0.510 18.312 19.000 -0.297 0.000 0.816 313 A HN 0.083 nan 8.150 nan 0.000 0.447 314 V N 0.539 120.344 119.914 -0.182 0.000 2.287 314 V HA -0.353 3.761 4.120 -0.009 0.000 0.248 314 V C 2.721 178.678 176.094 -0.229 0.000 1.053 314 V CA 2.613 64.810 62.300 -0.173 0.000 1.027 314 V CB -0.864 30.758 31.823 -0.336 0.000 0.646 314 V HN 0.826 nan 8.190 nan 0.000 0.447 315 M N 0.616 119.964 119.600 -0.420 0.000 2.086 315 M HA -0.132 4.343 4.480 -0.009 0.000 0.261 315 M C 1.873 178.143 176.300 -0.049 0.000 1.067 315 M CA 1.856 56.955 55.300 -0.336 0.000 1.116 315 M CB -1.037 31.278 32.600 -0.474 0.000 1.348 315 M HN 0.261 nan 8.290 nan 0.000 0.407 316 E N 0.957 121.087 120.200 -0.117 0.000 2.085 316 E HA -0.158 4.187 4.350 -0.009 0.000 0.194 316 E C 2.251 178.854 176.600 0.005 0.000 0.994 316 E CA 1.758 58.113 56.400 -0.075 0.000 0.801 316 E CB -0.921 28.677 29.700 -0.170 0.000 0.743 316 E HN 0.720 nan 8.360 nan 0.000 0.453 317 A N 1.294 124.062 122.820 -0.087 0.000 1.902 317 A HA -0.173 4.141 4.320 -0.009 0.000 0.217 317 A C 2.202 179.766 177.584 -0.033 0.000 1.181 317 A CA 1.623 53.613 52.037 -0.078 0.000 0.623 317 A CB -0.317 18.638 19.000 -0.076 0.000 0.818 317 A HN 0.113 nan 8.150 nan 0.000 0.443 318 M N -1.844 117.779 119.600 0.039 0.000 2.200 318 M HA 0.021 4.495 4.480 -0.009 0.000 0.265 318 M C 2.064 178.463 176.300 0.165 0.000 1.066 318 M CA 0.845 56.194 55.300 0.082 0.000 1.127 318 M CB -1.464 31.252 32.600 0.193 0.000 1.379 318 M HN 0.570 nan 8.290 nan 0.000 0.420 319 F N 1.861 121.852 119.950 0.069 0.000 2.091 319 F HA -0.262 4.260 4.527 -0.009 0.000 0.299 319 F C 2.154 177.993 175.800 0.064 0.000 1.103 319 F CA 1.998 60.042 58.000 0.073 0.000 1.228 319 F CB -0.130 38.894 39.000 0.039 0.000 0.984 319 F HN 0.235 nan 8.300 nan 0.000 0.477 320 E N 0.082 120.432 120.200 0.251 0.000 2.072 320 E HA -0.157 4.187 4.350 -0.009 0.000 0.191 320 E C 2.327 178.954 176.600 0.046 0.000 0.985 320 E CA 0.878 57.352 56.400 0.124 0.000 0.801 320 E CB -0.418 29.362 29.700 0.134 0.000 0.750 320 E HN 0.513 nan 8.360 nan 0.000 0.452 321 A N 0.878 123.711 122.820 0.023 0.000 2.019 321 A HA -0.141 4.174 4.320 -0.009 0.000 0.219 321 A C 2.018 179.866 177.584 0.442 0.000 1.164 321 A CA 1.042 53.130 52.037 0.085 0.000 0.644 321 A CB -0.190 18.568 19.000 -0.404 0.000 0.805 321 A HN 0.135 nan 8.150 nan 0.000 0.449 322 M N -0.621 119.142 119.600 0.273 0.000 2.506 322 M HA 0.126 4.600 4.480 -0.009 0.000 0.260 322 M C 1.783 178.132 176.300 0.082 0.000 1.104 322 M CA 0.660 56.115 55.300 0.257 0.000 1.112 322 M CB -1.012 31.685 32.600 0.162 0.000 1.401 322 M HN 0.398 nan 8.290 nan 0.000 0.473 323 L N 0.360 121.581 121.223 -0.003 0.000 2.079 323 L HA -0.186 4.148 4.340 -0.009 0.000 0.210 323 L C 2.388 179.250 176.870 -0.012 0.000 1.081 323 L CA 1.224 56.029 54.840 -0.059 0.000 0.752 323 L CB -0.640 41.376 42.059 -0.072 0.000 0.896 323 L HN 0.387 nan 8.230 nan 0.000 0.433 324 M N -2.384 117.255 119.600 0.066 0.000 2.561 324 M HA 0.018 4.493 4.480 -0.009 0.000 0.238 324 M C 1.315 177.548 176.300 -0.112 0.000 1.131 324 M CA 0.874 56.188 55.300 0.024 0.000 1.046 324 M CB 0.054 32.730 32.600 0.128 0.000 1.532 324 M HN 0.087 nan 8.290 nan 0.000 0.497 325 Q N 1.004 120.683 119.800 -0.201 0.000 2.425 325 Q HA 0.198 4.532 4.340 -0.009 0.000 0.204 325 Q C 0.750 176.432 176.000 -0.531 0.000 0.933 325 Q CA 0.267 55.727 55.803 -0.571 0.000 0.939 325 Q CB 0.179 28.396 28.738 -0.867 0.000 1.044 325 Q HN 0.646 nan 8.270 nan 0.000 0.513 326 S N 0.085 115.634 115.700 -0.252 0.000 2.573 326 S HA 0.210 4.674 4.470 -0.009 0.000 0.277 326 S C 1.234 175.639 174.600 -0.325 0.000 1.346 326 S CA 0.315 58.399 58.200 -0.194 0.000 1.034 326 S CB 1.044 64.183 63.200 -0.102 0.000 0.879 326 S HN 0.332 nan 8.310 nan 0.000 0.528 327 A N 3.179 125.714 122.820 -0.474 0.000 2.121 327 A HA 0.103 4.417 4.320 -0.009 0.000 0.218 327 A C 0.893 178.245 177.584 -0.387 0.000 1.154 327 A CA 0.926 52.582 52.037 -0.634 0.000 0.679 327 A CB -0.243 17.907 19.000 -1.418 0.000 0.795 327 A HN 0.884 nan 8.150 nan 0.000 0.458 328 E N 0.279 120.340 120.200 -0.233 0.000 3.108 328 E HA 0.242 4.587 4.350 -0.009 0.000 0.228 328 E C -2.787 173.774 176.600 -0.064 0.000 1.176 328 E CA -1.934 54.412 56.400 -0.090 0.000 0.881 328 E CB 0.873 30.580 29.700 0.011 0.000 1.354 328 E HN 0.245 nan 8.360 nan 0.000 0.400 329 P HA 0.001 nan 4.420 nan 0.000 0.268 329 P C -0.471 176.816 177.300 -0.023 0.000 1.205 329 P CA -0.001 63.070 63.100 -0.048 0.000 0.771 329 P CB 0.767 32.439 31.700 -0.047 0.000 0.858 330 A N 2.700 125.514 122.820 -0.009 0.000 2.366 330 A HA 0.131 4.446 4.320 -0.009 0.000 0.249 330 A C 0.109 177.696 177.584 0.005 0.000 1.084 330 A CA -0.409 51.629 52.037 0.001 0.000 0.794 330 A CB -0.195 18.811 19.000 0.010 0.000 1.034 330 A HN 0.507 nan 8.150 nan 0.000 0.491 331 D N 0.443 120.847 120.400 0.007 0.000 2.586 331 D HA 0.293 4.927 4.640 -0.009 0.000 0.234 331 D C 1.331 177.641 176.300 0.018 0.000 1.132 331 D CA 2.271 56.277 54.000 0.010 0.000 0.860 331 D CB 0.418 41.224 40.800 0.009 0.000 1.159 331 D HN 1.145 nan 8.370 nan 0.000 0.490 332 G N 3.045 111.858 108.800 0.021 0.000 2.195 332 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.246 332 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.246 332 G C 0.908 175.831 174.900 0.038 0.000 0.984 332 G CA 0.228 45.345 45.100 0.029 0.000 0.633 332 G HN 0.475 nan 8.290 nan 0.000 0.525 333 D N 0.296 120.717 120.400 0.035 0.000 2.183 333 D HA 0.059 4.694 4.640 -0.009 0.000 0.203 333 D C 2.647 178.989 176.300 0.070 0.000 0.969 333 D CA 1.204 55.231 54.000 0.045 0.000 0.842 333 D CB -0.194 40.622 40.800 0.028 0.000 0.957 333 D HN 0.357 nan 8.370 nan 0.000 0.484 334 V N 1.664 121.616 119.914 0.064 0.000 2.407 334 V HA -0.205 3.910 4.120 -0.009 0.000 0.248 334 V C 1.827 177.971 176.094 0.084 0.000 1.055 334 V CA 1.611 63.962 62.300 0.085 0.000 1.049 334 V CB -0.334 31.526 31.823 0.062 0.000 0.662 334 V HN 0.110 nan 8.190 nan 0.000 0.455 335 D N 0.002 120.440 120.400 0.062 0.000 2.117 335 D HA -0.133 4.501 4.640 -0.009 0.000 0.198 335 D C 2.393 178.732 176.300 0.065 0.000 0.982 335 D CA 1.112 55.146 54.000 0.057 0.000 0.828 335 D CB -0.250 40.576 40.800 0.043 0.000 0.967 335 D HN 0.383 nan 8.370 nan 0.000 0.464 336 R N 0.760 121.300 120.500 0.067 0.000 2.105 336 R HA -0.059 4.275 4.340 -0.009 0.000 0.239 336 R C 2.275 178.624 176.300 0.081 0.000 1.135 336 R CA 1.256 57.398 56.100 0.070 0.000 0.967 336 R CB -0.202 30.142 30.300 0.073 0.000 0.861 336 R HN 0.101 nan 8.270 nan 0.000 0.442 337 A N 0.987 123.875 122.820 0.114 0.000 1.929 337 A HA -0.034 4.281 4.320 -0.009 0.000 0.216 337 A C 2.347 180.044 177.584 0.189 0.000 1.176 337 A CA 1.387 53.517 52.037 0.156 0.000 0.628 337 A CB -0.554 18.601 19.000 0.259 0.000 0.816 337 A HN 0.376 nan 8.150 nan 0.000 0.444 338 A N -0.383 122.524 122.820 0.144 0.000 1.908 338 A HA -0.048 4.266 4.320 -0.009 0.000 0.218 338 A C 2.221 179.875 177.584 0.116 0.000 1.181 338 A CA 1.918 54.030 52.037 0.124 0.000 0.627 338 A CB -0.922 18.124 19.000 0.077 0.000 0.818 338 A HN 0.387 nan 8.150 nan 0.000 0.445 339 V N -0.252 119.714 119.914 0.087 0.000 2.307 339 V HA -0.228 3.887 4.120 -0.009 0.000 0.245 339 V C 3.060 179.198 176.094 0.075 0.000 1.045 339 V CA 1.879 64.222 62.300 0.073 0.000 1.024 339 V CB -1.305 30.549 31.823 0.052 0.000 0.651 339 V HN 0.630 nan 8.190 nan 0.000 0.449 340 A N -0.280 122.557 122.820 0.029 0.000 1.865 340 A HA -0.223 4.091 4.320 -0.009 0.000 0.217 340 A C 2.031 179.557 177.584 -0.096 0.000 1.191 340 A CA 2.083 54.080 52.037 -0.067 0.000 0.623 340 A CB -0.809 18.078 19.000 -0.189 0.000 0.826 340 A HN 0.465 nan 8.150 nan 0.000 0.444 341 F N 0.369 120.293 119.950 -0.044 0.000 2.293 341 F HA 0.045 4.567 4.527 -0.008 0.000 0.300 341 F C 2.568 178.354 175.800 -0.023 0.000 1.086 341 F CA 0.756 58.708 58.000 -0.079 0.000 1.375 341 F CB -0.720 38.176 39.000 -0.174 0.000 1.045 341 F HN 0.279 nan 8.300 nan 0.000 0.516 342 G N -1.024 107.879 108.800 0.173 0.000 2.421 342 G HA2 -0.357 3.597 3.960 -0.009 0.000 0.216 342 G HA3 -0.357 3.597 3.960 -0.009 0.000 0.216 342 G C 1.605 176.563 174.900 0.096 0.000 1.171 342 G CA 0.953 46.120 45.100 0.112 0.000 0.775 342 G HN 0.416 nan 8.290 nan 0.000 0.543 343 Y N 1.215 121.523 120.300 0.014 0.000 2.128 343 Y HA -0.064 4.481 4.550 -0.009 0.000 0.284 343 Y C 2.521 178.434 175.900 0.021 0.000 1.154 343 Y CA 1.575 59.679 58.100 0.006 0.000 1.149 343 Y CB -0.287 38.164 38.460 -0.015 0.000 0.976 343 Y HN 0.119 nan 8.280 nan 0.000 0.505 344 L N -1.024 120.185 121.223 -0.023 0.000 2.109 344 L HA -0.183 4.151 4.340 -0.009 0.000 0.207 344 L C 2.562 179.390 176.870 -0.070 0.000 1.086 344 L CA 1.296 56.102 54.840 -0.057 0.000 0.760 344 L CB -0.701 41.390 42.059 0.054 0.000 0.910 344 L HN 0.105 nan 8.230 nan 0.000 0.437 345 S N 0.030 115.725 115.700 -0.008 0.000 2.356 345 S HA -0.187 4.278 4.470 -0.009 0.000 0.223 345 S C 2.234 176.788 174.600 -0.077 0.000 1.032 345 S CA 1.277 59.469 58.200 -0.014 0.000 1.005 345 S CB -0.302 62.911 63.200 0.023 0.000 0.867 345 S HN 0.495 nan 8.310 nan 0.000 0.449 346 A N 1.665 124.418 122.820 -0.111 0.000 1.877 346 A HA -0.129 4.186 4.320 -0.009 0.000 0.216 346 A C 2.130 179.601 177.584 -0.189 0.000 1.186 346 A CA 1.758 53.718 52.037 -0.130 0.000 0.620 346 A CB -0.545 18.382 19.000 -0.122 0.000 0.822 346 A HN 0.296 nan 8.150 nan 0.000 0.443 347 R N -0.436 119.871 120.500 -0.322 0.000 2.081 347 R HA -0.064 4.271 4.340 -0.009 0.000 0.235 347 R C 2.011 178.174 176.300 -0.228 0.000 1.131 347 R CA 1.676 57.594 56.100 -0.303 0.000 0.960 347 R CB -1.068 28.982 30.300 -0.417 0.000 0.856 347 R HN 0.323 nan 8.270 nan 0.000 0.436 348 V N 0.491 120.283 119.914 -0.202 0.000 2.295 348 V HA -0.224 3.890 4.120 -0.009 0.000 0.246 348 V C 2.303 178.310 176.094 -0.146 0.000 1.049 348 V CA 1.887 64.070 62.300 -0.196 0.000 1.024 348 V CB -0.930 30.820 31.823 -0.122 0.000 0.648 348 V HN 0.468 nan 8.190 nan 0.000 0.447 349 A N -0.153 122.601 122.820 -0.110 0.000 1.873 349 A HA -0.309 4.006 4.320 -0.009 0.000 0.218 349 A C 2.147 179.678 177.584 -0.088 0.000 1.193 349 A CA 2.241 54.227 52.037 -0.084 0.000 0.629 349 A CB -0.645 18.317 19.000 -0.064 0.000 0.826 349 A HN 0.617 nan 8.150 nan 0.000 0.447 350 E N -0.764 119.378 120.200 -0.096 0.000 2.097 350 E HA -0.235 4.110 4.350 -0.009 0.000 0.196 350 E C 2.113 178.657 176.600 -0.093 0.000 1.000 350 E CA 1.841 58.190 56.400 -0.085 0.000 0.804 350 E CB -0.292 29.358 29.700 -0.083 0.000 0.740 350 E HN 0.693 nan 8.360 nan 0.000 0.454 351 M N 0.079 119.601 119.600 -0.129 0.000 2.175 351 M HA -0.112 4.362 4.480 -0.009 0.000 0.264 351 M C 2.169 178.397 176.300 -0.121 0.000 1.063 351 M CA 1.147 56.362 55.300 -0.141 0.000 1.119 351 M CB -0.087 32.380 32.600 -0.222 0.000 1.377 351 M HN 0.114 nan 8.290 nan 0.000 0.415 352 L N -0.543 120.609 121.223 -0.117 0.000 2.109 352 L HA -0.150 4.184 4.340 -0.009 0.000 0.207 352 L C 2.483 179.312 176.870 -0.070 0.000 1.086 352 L CA 0.910 55.694 54.840 -0.094 0.000 0.760 352 L CB -0.804 41.201 42.059 -0.090 0.000 0.910 352 L HN 0.241 nan 8.230 nan 0.000 0.437 353 E N 1.128 121.291 120.200 -0.063 0.000 2.070 353 E HA -0.264 4.080 4.350 -0.009 0.000 0.197 353 E C 1.663 178.236 176.600 -0.045 0.000 1.004 353 E CA 1.897 58.268 56.400 -0.048 0.000 0.805 353 E CB -0.169 29.506 29.700 -0.043 0.000 0.744 353 E HN 0.350 nan 8.360 nan 0.000 0.451 354 D N -0.156 120.213 120.400 -0.050 0.000 2.182 354 D HA -0.146 4.489 4.640 -0.009 0.000 0.201 354 D C 1.725 177.999 176.300 -0.043 0.000 0.986 354 D CA 1.207 55.181 54.000 -0.043 0.000 0.847 354 D CB -0.190 40.583 40.800 -0.045 0.000 0.942 354 D HN 0.194 nan 8.370 nan 0.000 0.467 355 K N 0.359 120.726 120.400 -0.054 0.000 2.296 355 K HA 0.010 4.324 4.320 -0.009 0.000 0.200 355 K C 2.009 178.584 176.600 -0.042 0.000 1.048 355 K CA 0.230 56.486 56.287 -0.052 0.000 0.966 355 K CB 0.276 32.734 32.500 -0.071 0.000 0.754 355 K HN -0.065 nan 8.250 nan 0.000 0.466 356 R N -0.050 120.426 120.500 -0.040 0.000 2.092 356 R HA -0.078 4.256 4.340 -0.009 0.000 0.231 356 R C 1.356 177.642 176.300 -0.024 0.000 1.119 356 R CA 1.464 57.546 56.100 -0.031 0.000 0.970 356 R CB 0.036 30.318 30.300 -0.030 0.000 0.864 356 R HN 0.044 nan 8.270 nan 0.000 0.440 357 V N 0.639 120.539 119.914 -0.024 0.000 2.878 357 V HA -0.014 4.101 4.120 -0.009 0.000 0.250 357 V C 0.526 176.610 176.094 -0.016 0.000 1.075 357 V CA 1.036 63.325 62.300 -0.018 0.000 1.096 357 V CB -0.245 31.568 31.823 -0.018 0.000 0.724 357 V HN 0.346 nan 8.190 nan 0.000 0.467 358 N N 0.626 119.314 118.700 -0.019 0.000 2.765 358 N HA 0.292 5.026 4.740 -0.009 0.000 0.277 358 N C -2.924 172.575 175.510 -0.018 0.000 1.750 358 N CA -1.542 51.499 53.050 -0.016 0.000 0.827 358 N CB 0.916 39.394 38.487 -0.015 0.000 1.200 358 N HN 0.164 nan 8.380 nan 0.000 0.494 359 P HA 0.286 nan 4.420 nan 0.000 0.269 359 P C 0.385 177.679 177.300 -0.010 0.000 1.215 359 P CA -0.151 62.939 63.100 -0.018 0.000 0.780 359 P CB 1.065 32.758 31.700 -0.012 0.000 0.898 360 G N 0.557 109.349 108.800 -0.014 0.000 3.107 360 G HA2 0.528 4.482 3.960 -0.009 0.000 0.232 360 G HA3 0.528 4.482 3.960 -0.009 0.000 0.232 360 G C -0.992 173.921 174.900 0.021 0.000 1.339 360 G CA -0.562 44.539 45.100 0.001 0.000 1.033 360 G HN 0.526 nan 8.290 nan 0.000 0.567 361 D N -0.964 119.468 120.400 0.053 0.000 2.895 361 D HA 0.357 4.991 4.640 -0.009 0.000 0.350 361 D C 0.655 177.075 176.300 0.200 0.000 1.389 361 D CA -0.269 53.802 54.000 0.118 0.000 0.812 361 D CB 0.375 41.251 40.800 0.127 0.000 1.164 361 D HN 0.587 nan 8.370 nan 0.000 0.455 362 G N -0.079 108.732 108.800 0.018 0.000 2.568 362 G HA2 0.360 4.314 3.960 -0.009 0.000 0.293 362 G HA3 0.360 4.314 3.960 -0.009 0.000 0.293 362 G C 0.558 175.041 174.900 -0.695 0.000 1.347 362 G CA -0.758 44.227 45.100 -0.192 0.000 1.039 362 G HN 0.178 nan 8.290 nan 0.000 0.523 363 L N 0.166 120.627 121.223 -1.270 0.000 2.141 363 L HA 0.100 4.435 4.340 -0.009 0.000 0.209 363 L C 2.845 179.246 176.870 -0.781 0.000 1.094 363 L CA 2.587 56.438 54.840 -1.648 0.000 0.763 363 L CB -0.791 40.372 42.059 -1.493 0.000 0.908 363 L HN 0.521 nan 8.230 nan 0.000 0.437 364 A N -0.642 121.876 122.820 -0.502 0.000 1.902 364 A HA -0.205 4.109 4.320 -0.009 0.000 0.217 364 A C 1.991 179.436 177.584 -0.230 0.000 1.181 364 A CA 1.824 53.678 52.037 -0.305 0.000 0.623 364 A CB -0.790 18.073 19.000 -0.229 0.000 0.818 364 A HN 0.594 nan 8.150 nan 0.000 0.443 365 D N -0.473 119.807 120.400 -0.201 0.000 2.144 365 D HA -0.125 4.510 4.640 -0.009 0.000 0.199 365 D C 2.152 178.402 176.300 -0.083 0.000 0.984 365 D CA 1.537 55.473 54.000 -0.108 0.000 0.834 365 D CB -0.236 40.531 40.800 -0.056 0.000 0.955 365 D HN 0.447 nan 8.370 nan 0.000 0.465 366 S N 0.417 116.049 115.700 -0.115 0.000 2.368 366 S HA -0.104 4.360 4.470 -0.009 0.000 0.225 366 S C 2.205 176.767 174.600 -0.063 0.000 1.030 366 S CA 0.593 58.782 58.200 -0.018 0.000 0.999 366 S CB -0.189 63.067 63.200 0.093 0.000 0.844 366 S HN 0.156 nan 8.310 nan 0.000 0.459 367 L N 0.915 122.044 121.223 -0.158 0.000 2.056 367 L HA -0.043 4.292 4.340 -0.009 0.000 0.207 367 L C 2.410 179.235 176.870 -0.075 0.000 1.078 367 L CA 1.039 55.803 54.840 -0.126 0.000 0.749 367 L CB -0.486 41.467 42.059 -0.176 0.000 0.901 367 L HN 0.338 nan 8.230 nan 0.000 0.433 368 L N -0.607 120.569 121.223 -0.078 0.000 2.079 368 L HA -0.245 4.090 4.340 -0.009 0.000 0.210 368 L C 2.120 178.973 176.870 -0.028 0.000 1.081 368 L CA 1.073 55.883 54.840 -0.051 0.000 0.752 368 L CB -0.668 41.358 42.059 -0.055 0.000 0.896 368 L HN 0.279 nan 8.230 nan 0.000 0.433 369 D N 0.120 120.507 120.400 -0.021 0.000 2.178 369 D HA -0.107 4.527 4.640 -0.009 0.000 0.202 369 D C 2.212 178.514 176.300 0.004 0.000 0.974 369 D CA 1.336 55.335 54.000 -0.003 0.000 0.841 369 D CB 0.079 40.885 40.800 0.011 0.000 0.953 369 D HN 0.291 nan 8.370 nan 0.000 0.478 370 A N 0.587 123.408 122.820 0.002 0.000 1.969 370 A HA 0.062 4.376 4.320 -0.009 0.000 0.218 370 A C 2.231 179.823 177.584 0.013 0.000 1.169 370 A CA 1.743 53.787 52.037 0.011 0.000 0.635 370 A CB -0.395 18.608 19.000 0.006 0.000 0.810 370 A HN 0.219 nan 8.150 nan 0.000 0.445 371 A N 0.133 122.955 122.820 0.004 0.000 1.872 371 A HA -0.075 4.240 4.320 -0.009 0.000 0.214 371 A C 2.180 179.768 177.584 0.007 0.000 1.187 371 A CA 1.267 53.310 52.037 0.009 0.000 0.614 371 A CB -0.414 18.585 19.000 -0.000 0.000 0.826 371 A HN 0.514 nan 8.150 nan 0.000 0.442 372 R N -0.155 120.346 120.500 0.001 0.000 2.105 372 R HA -0.086 4.248 4.340 -0.009 0.000 0.239 372 R C 2.047 178.351 176.300 0.005 0.000 1.135 372 R CA 1.268 57.369 56.100 0.001 0.000 0.967 372 R CB -0.438 29.860 30.300 -0.002 0.000 0.861 372 R HN 0.468 nan 8.270 nan 0.000 0.442 373 A N -0.068 122.758 122.820 0.010 0.000 2.238 373 A HA 0.228 4.542 4.320 -0.009 0.000 0.208 373 A C 1.506 179.100 177.584 0.017 0.000 1.177 373 A CA 0.737 52.782 52.037 0.013 0.000 0.804 373 A CB -0.202 18.807 19.000 0.016 0.000 0.823 373 A HN 0.470 nan 8.150 nan 0.000 0.482 374 G N -0.714 108.097 108.800 0.019 0.000 2.176 374 G HA2 -0.302 3.653 3.960 -0.009 0.000 0.253 374 G HA3 -0.302 3.653 3.960 -0.009 0.000 0.253 374 G C 0.656 175.581 174.900 0.041 0.000 0.979 374 G CA 0.682 45.795 45.100 0.022 0.000 0.641 374 G HN 0.584 nan 8.290 nan 0.000 0.530 375 E N -0.276 119.954 120.200 0.050 0.000 2.107 375 E HA 0.179 4.523 4.350 -0.009 0.000 0.191 375 E C 1.628 178.316 176.600 0.146 0.000 0.982 375 E CA 1.257 57.702 56.400 0.076 0.000 0.809 375 E CB 0.089 29.819 29.700 0.050 0.000 0.756 375 E HN 0.900 nan 8.360 nan 0.000 0.459 376 I N -2.683 117.958 120.570 0.117 0.000 3.264 376 I HA 0.379 4.543 4.170 -0.009 0.000 0.315 376 I C 0.126 176.305 176.117 0.104 0.000 1.154 376 I CA -1.255 60.152 61.300 0.179 0.000 0.962 376 I CB 1.965 40.022 38.000 0.094 0.000 1.265 376 I HN -0.228 nan 8.210 nan 0.000 0.463 377 T N -2.075 112.543 114.554 0.106 0.000 2.816 377 T HA 0.247 4.591 4.350 -0.009 0.000 0.282 377 T C 0.791 175.510 174.700 0.031 0.000 0.993 377 T CA 0.052 62.180 62.100 0.047 0.000 0.994 377 T CB 1.658 70.546 68.868 0.034 0.000 1.025 377 T HN 0.906 nan 8.240 nan 0.000 0.529 378 E N 0.337 120.545 120.200 0.014 0.000 2.051 378 E HA -0.147 4.198 4.350 -0.009 0.000 0.192 378 E C 2.230 178.832 176.600 0.003 0.000 0.991 378 E CA 1.355 57.757 56.400 0.003 0.000 0.799 378 E CB -0.325 29.372 29.700 -0.004 0.000 0.748 378 E HN 0.684 nan 8.360 nan 0.000 0.449 379 S N 0.557 116.261 115.700 0.008 0.000 2.383 379 S HA -0.203 4.261 4.470 -0.009 0.000 0.229 379 S C 1.723 176.333 174.600 0.017 0.000 1.030 379 S CA 1.503 59.707 58.200 0.008 0.000 1.002 379 S CB -0.253 62.953 63.200 0.010 0.000 0.829 379 S HN 0.331 nan 8.310 nan 0.000 0.467 380 E N 1.042 121.262 120.200 0.034 0.000 2.072 380 E HA -0.066 4.279 4.350 -0.009 0.000 0.191 380 E C 2.400 179.012 176.600 0.019 0.000 0.985 380 E CA 0.939 57.365 56.400 0.043 0.000 0.801 380 E CB -0.264 29.487 29.700 0.084 0.000 0.750 380 E HN 0.503 nan 8.360 nan 0.000 0.452 381 A N 1.081 123.904 122.820 0.005 0.000 1.883 381 A HA -0.199 4.116 4.320 -0.009 0.000 0.217 381 A C 2.172 179.741 177.584 -0.025 0.000 1.186 381 A CA 1.285 53.308 52.037 -0.024 0.000 0.624 381 A CB -0.591 18.390 19.000 -0.032 0.000 0.822 381 A HN 0.160 nan 8.150 nan 0.000 0.444 382 I N -0.619 119.942 120.570 -0.015 0.000 2.353 382 I HA -0.185 3.979 4.170 -0.009 0.000 0.248 382 I C 2.895 179.019 176.117 0.010 0.000 1.119 382 I CA 0.849 62.139 61.300 -0.016 0.000 1.417 382 I CB -0.235 37.754 38.000 -0.018 0.000 1.078 382 I HN 0.351 nan 8.210 nan 0.000 0.421 383 A N 0.325 123.158 122.820 0.020 0.000 1.930 383 A HA -0.164 4.151 4.320 -0.009 0.000 0.217 383 A C 2.364 179.998 177.584 0.083 0.000 1.175 383 A CA 2.195 54.257 52.037 0.041 0.000 0.627 383 A CB -0.953 18.059 19.000 0.020 0.000 0.815 383 A HN 0.348 nan 8.150 nan 0.000 0.443 384 T N 0.413 115.013 114.554 0.077 0.000 2.777 384 T HA -0.073 4.271 4.350 -0.009 0.000 0.266 384 T C 1.796 176.603 174.700 0.179 0.000 1.040 384 T CA 1.432 63.617 62.100 0.142 0.000 1.141 384 T CB -0.398 68.496 68.868 0.044 0.000 0.868 384 T HN 0.422 nan 8.240 nan 0.000 0.444 385 I N 0.818 121.423 120.570 0.058 0.000 2.163 385 I HA -0.163 4.002 4.170 -0.009 0.000 0.243 385 I C 2.397 178.611 176.117 0.162 0.000 1.085 385 I CA 1.250 62.578 61.300 0.046 0.000 1.347 385 I CB -0.381 37.592 38.000 -0.045 0.000 1.044 385 I HN 0.195 nan 8.210 nan 0.000 0.408 386 L N 0.250 121.561 121.223 0.146 0.000 2.056 386 L HA -0.179 4.155 4.340 -0.009 0.000 0.207 386 L C 2.520 179.545 176.870 0.258 0.000 1.078 386 L CA 1.282 56.242 54.840 0.199 0.000 0.749 386 L CB -0.077 42.070 42.059 0.147 0.000 0.901 386 L HN -0.030 nan 8.230 nan 0.000 0.433 387 V N -0.303 119.747 119.914 0.228 0.000 2.295 387 V HA -0.297 3.817 4.120 -0.009 0.000 0.246 387 V C 2.247 178.427 176.094 0.143 0.000 1.049 387 V CA 2.065 64.476 62.300 0.185 0.000 1.024 387 V CB -0.691 31.218 31.823 0.144 0.000 0.648 387 V HN 0.343 nan 8.190 nan 0.000 0.447 388 F N -0.960 119.043 119.950 0.088 0.000 2.146 388 F HA -0.136 4.386 4.527 -0.009 0.000 0.298 388 F C 2.320 178.181 175.800 0.101 0.000 1.096 388 F CA 1.865 59.903 58.000 0.063 0.000 1.275 388 F CB -0.697 38.329 39.000 0.044 0.000 1.008 388 F HN 0.193 nan 8.300 nan 0.000 0.480 389 Y N 0.601 121.016 120.300 0.192 0.000 2.145 389 Y HA -0.191 4.354 4.550 -0.008 0.000 0.286 389 Y C 2.308 178.325 175.900 0.195 0.000 1.145 389 Y CA 1.383 59.561 58.100 0.130 0.000 1.148 389 Y CB -0.855 37.660 38.460 0.092 0.000 0.981 389 Y HN -0.029 nan 8.280 nan 0.000 0.507 390 A N -0.262 122.599 122.820 0.067 0.000 1.930 390 A HA -0.096 4.218 4.320 -0.009 0.000 0.217 390 A C 2.102 179.725 177.584 0.066 0.000 1.175 390 A CA 2.243 54.290 52.037 0.016 0.000 0.627 390 A CB -1.310 17.732 19.000 0.071 0.000 0.815 390 A HN 0.659 nan 8.150 nan 0.000 0.443 391 V N -3.206 116.711 119.914 0.005 0.000 3.621 391 V HA 0.359 4.473 4.120 -0.009 0.000 0.285 391 V C 1.862 177.868 176.094 -0.146 0.000 1.346 391 V CA 0.876 63.112 62.300 -0.107 0.000 1.104 391 V CB -0.675 31.102 31.823 -0.076 0.000 0.913 391 V HN 0.346 nan 8.190 nan 0.000 0.432 392 G N 1.932 110.711 108.800 -0.036 0.000 2.507 392 G HA2 -0.326 3.628 3.960 -0.009 0.000 0.221 392 G HA3 -0.326 3.628 3.960 -0.009 0.000 0.221 392 G C 1.486 176.409 174.900 0.037 0.000 1.119 392 G CA 1.643 46.743 45.100 0.001 0.000 0.751 392 G HN 0.884 nan 8.290 nan 0.000 0.574 393 H N -1.512 117.598 119.070 0.066 0.000 2.563 393 H HA 0.301 4.851 4.556 -0.010 0.000 0.264 393 H C 2.052 177.429 175.328 0.080 0.000 0.957 393 H CA 0.520 56.619 56.048 0.084 0.000 1.173 393 H CB -0.185 29.635 29.762 0.097 0.000 1.420 393 H HN 0.415 nan 8.280 nan 0.000 0.551 394 M N 1.025 120.243 119.600 -0.637 0.000 2.206 394 M HA 0.148 4.622 4.480 -0.009 0.000 0.249 394 M C 2.491 178.746 176.300 -0.076 0.000 1.125 394 M CA 1.433 56.412 55.300 -0.536 0.000 1.166 394 M CB -0.128 32.143 32.600 -0.549 0.000 1.266 394 M HN 0.243 nan 8.290 nan 0.000 0.445 395 A N 0.209 123.001 122.820 -0.046 0.000 1.933 395 A HA -0.156 4.159 4.320 -0.009 0.000 0.218 395 A C 1.965 179.604 177.584 0.092 0.000 1.175 395 A CA 1.616 53.673 52.037 0.034 0.000 0.628 395 A CB -1.000 17.987 19.000 -0.022 0.000 0.814 395 A HN 0.649 nan 8.150 nan 0.000 0.444 396 I N 0.249 120.852 120.570 0.054 0.000 2.315 396 I HA -0.073 4.091 4.170 -0.009 0.000 0.248 396 I C 2.268 178.432 176.117 0.079 0.000 1.117 396 I CA 1.519 62.865 61.300 0.076 0.000 1.404 396 I CB -0.803 37.236 38.000 0.064 0.000 1.071 396 I HN 0.199 nan 8.210 nan 0.000 0.419 397 G N -0.687 108.168 108.800 0.092 0.000 2.442 397 G HA2 -0.367 3.588 3.960 -0.009 0.000 0.219 397 G HA3 -0.367 3.588 3.960 -0.009 0.000 0.219 397 G C 1.743 176.721 174.900 0.130 0.000 1.141 397 G CA 1.154 46.325 45.100 0.117 0.000 0.763 397 G HN 0.511 nan 8.290 nan 0.000 0.554 398 Y N 0.655 121.020 120.300 0.108 0.000 2.163 398 Y HA -0.042 4.503 4.550 -0.008 0.000 0.288 398 Y C 2.488 178.478 175.900 0.149 0.000 1.136 398 Y CA 1.555 59.762 58.100 0.179 0.000 1.147 398 Y CB -0.329 38.226 38.460 0.158 0.000 0.987 398 Y HN 0.136 nan 8.280 nan 0.000 0.509 399 L N 0.442 121.742 121.223 0.129 0.000 2.046 399 L HA -0.195 4.139 4.340 -0.009 0.000 0.208 399 L C 2.155 179.051 176.870 0.043 0.000 1.077 399 L CA 1.758 56.645 54.840 0.078 0.000 0.747 399 L CB -0.872 41.258 42.059 0.118 0.000 0.896 399 L HN 0.377 nan 8.230 nan 0.000 0.432 400 I N -0.386 120.199 120.570 0.025 0.000 2.163 400 I HA -0.331 3.834 4.170 -0.009 0.000 0.243 400 I C 2.591 178.732 176.117 0.039 0.000 1.085 400 I CA 1.380 62.727 61.300 0.077 0.000 1.347 400 I CB -0.674 37.307 38.000 -0.031 0.000 1.044 400 I HN 0.381 nan 8.210 nan 0.000 0.408 401 A N -0.433 122.269 122.820 -0.196 0.000 1.898 401 A HA -0.231 4.084 4.320 -0.009 0.000 0.216 401 A C 2.480 179.717 177.584 -0.579 0.000 1.181 401 A CA 2.106 53.846 52.037 -0.494 0.000 0.620 401 A CB -0.862 17.659 19.000 -0.799 0.000 0.819 401 A HN 0.396 nan 8.150 nan 0.000 0.442 402 S N -0.530 114.901 115.700 -0.450 0.000 2.359 402 S HA -0.089 4.375 4.470 -0.009 0.000 0.224 402 S C 2.050 176.493 174.600 -0.262 0.000 1.035 402 S CA 1.963 60.018 58.200 -0.241 0.000 1.018 402 S CB -0.736 62.309 63.200 -0.260 0.000 0.876 402 S HN 0.709 nan 8.310 nan 0.000 0.448 403 G N 1.315 109.951 108.800 -0.273 0.000 2.418 403 G HA2 -0.112 3.842 3.960 -0.009 0.000 0.217 403 G HA3 -0.112 3.842 3.960 -0.009 0.000 0.217 403 G C 1.431 175.740 174.900 -0.984 0.000 1.158 403 G CA 0.912 45.609 45.100 -0.672 0.000 0.771 403 G HN 0.572 nan 8.290 nan 0.000 0.545 404 I N 0.528 120.764 120.570 -0.556 0.000 2.163 404 I HA -0.204 3.960 4.170 -0.009 0.000 0.243 404 I C 2.678 178.603 176.117 -0.319 0.000 1.085 404 I CA 1.700 62.783 61.300 -0.362 0.000 1.347 404 I CB -0.222 37.657 38.000 -0.202 0.000 1.044 404 I HN 0.315 nan 8.210 nan 0.000 0.408 405 E N 1.017 121.037 120.200 -0.301 0.000 2.110 405 E HA -0.272 4.073 4.350 -0.009 0.000 0.193 405 E C 2.232 178.715 176.600 -0.195 0.000 0.988 405 E CA 1.165 57.450 56.400 -0.192 0.000 0.804 405 E CB -0.016 29.639 29.700 -0.075 0.000 0.745 405 E HN 0.354 nan 8.360 nan 0.000 0.458 406 L N 0.179 121.222 121.223 -0.299 0.000 2.017 406 L HA -0.137 4.198 4.340 -0.009 0.000 0.208 406 L C 1.998 178.709 176.870 -0.265 0.000 1.073 406 L CA 1.617 56.256 54.840 -0.335 0.000 0.745 406 L CB -0.609 41.150 42.059 -0.499 0.000 0.894 406 L HN 0.116 nan 8.230 nan 0.000 0.432 407 F N 0.423 120.161 119.950 -0.353 0.000 2.154 407 F HA -0.217 4.302 4.527 -0.013 0.000 0.301 407 F C 2.562 178.201 175.800 -0.269 0.000 1.087 407 F CA 1.016 58.820 58.000 -0.328 0.000 1.274 407 F CB -1.572 37.094 39.000 -0.555 0.000 1.009 407 F HN 0.261 nan 8.300 nan 0.000 0.485 408 A N -0.503 122.269 122.820 -0.080 0.000 1.970 408 A HA -0.084 4.231 4.320 -0.009 0.000 0.216 408 A C 2.305 179.852 177.584 -0.062 0.000 1.170 408 A CA 1.046 53.024 52.037 -0.098 0.000 0.645 408 A CB -0.367 18.560 19.000 -0.121 0.000 0.816 408 A HN 0.315 nan 8.150 nan 0.000 0.447 409 R N -1.255 119.205 120.500 -0.067 0.000 2.237 409 R HA 0.151 4.485 4.340 -0.009 0.000 0.195 409 R C -0.050 176.225 176.300 -0.042 0.000 0.956 409 R CA 0.190 56.260 56.100 -0.050 0.000 1.029 409 R CB 0.339 30.607 30.300 -0.053 0.000 0.972 409 R HN 0.144 nan 8.270 nan 0.000 0.493 410 R N 1.130 121.598 120.500 -0.052 0.000 2.724 410 R HA 0.198 4.532 4.340 -0.009 0.000 0.284 410 R C -2.246 174.070 176.300 0.028 0.000 1.481 410 R CA -1.632 54.448 56.100 -0.034 0.000 1.652 410 R CB 0.997 31.233 30.300 -0.106 0.000 1.175 410 R HN 0.049 nan 8.270 nan 0.000 0.613 411 P HA -0.214 nan 4.420 nan 0.000 0.219 411 P C 1.093 178.461 177.300 0.113 0.000 1.146 411 P CA 1.230 64.385 63.100 0.092 0.000 0.808 411 P CB 0.368 32.105 31.700 0.063 0.000 0.779 412 E N 0.470 120.720 120.200 0.082 0.000 2.204 412 E HA -0.092 4.252 4.350 -0.009 0.000 0.195 412 E C 1.836 178.508 176.600 0.119 0.000 0.990 412 E CA 0.974 57.426 56.400 0.086 0.000 0.821 412 E CB -1.501 28.247 29.700 0.078 0.000 0.750 412 E HN 0.117 nan 8.360 nan 0.000 0.477 413 V N 0.789 120.788 119.914 0.142 0.000 2.323 413 V HA -0.189 3.925 4.120 -0.009 0.000 0.244 413 V C 2.234 178.499 176.094 0.285 0.000 1.041 413 V CA 1.735 64.160 62.300 0.208 0.000 1.025 413 V CB -0.823 31.043 31.823 0.071 0.000 0.656 413 V HN 0.154 nan 8.190 nan 0.000 0.451 414 F N 1.615 121.585 119.950 0.032 0.000 2.134 414 F HA -0.196 4.329 4.527 -0.004 0.000 0.299 414 F C 2.419 178.101 175.800 -0.197 0.000 1.097 414 F CA 2.213 59.941 58.000 -0.454 0.000 1.264 414 F CB -0.788 37.855 39.000 -0.594 0.000 1.001 414 F HN 0.128 nan 8.300 nan 0.000 0.479 415 T N 0.495 114.975 114.554 -0.124 0.000 2.746 415 T HA -0.141 4.203 4.350 -0.009 0.000 0.267 415 T C 2.256 176.892 174.700 -0.107 0.000 1.039 415 T CA 1.365 63.369 62.100 -0.160 0.000 1.142 415 T CB -0.829 68.017 68.868 -0.037 0.000 0.866 415 T HN 0.339 nan 8.240 nan 0.000 0.444 416 A N 0.886 123.703 122.820 -0.005 0.000 1.908 416 A HA -0.063 4.251 4.320 -0.009 0.000 0.218 416 A C 2.023 179.585 177.584 -0.036 0.000 1.181 416 A CA 1.397 53.442 52.037 0.013 0.000 0.627 416 A CB -1.018 18.035 19.000 0.087 0.000 0.818 416 A HN 0.514 nan 8.150 nan 0.000 0.445 417 F N 0.309 120.159 119.950 -0.167 0.000 2.134 417 F HA -0.156 4.367 4.527 -0.007 0.000 0.299 417 F C 2.491 178.148 175.800 -0.237 0.000 1.097 417 F CA 1.824 59.733 58.000 -0.152 0.000 1.264 417 F CB -0.092 38.843 39.000 -0.108 0.000 1.001 417 F HN 0.109 nan 8.300 nan 0.000 0.479 418 R N 0.008 120.394 120.500 -0.190 0.000 2.070 418 R HA -0.153 4.181 4.340 -0.009 0.000 0.233 418 R C 1.770 177.969 176.300 -0.168 0.000 1.137 418 R CA 1.640 57.593 56.100 -0.245 0.000 0.945 418 R CB -0.530 29.528 30.300 -0.404 0.000 0.845 418 R HN 0.272 nan 8.270 nan 0.000 0.430 419 N N 0.203 118.819 118.700 -0.141 0.000 2.409 419 N HA -0.081 4.654 4.740 -0.009 0.000 0.179 419 N C -0.338 175.120 175.510 -0.087 0.000 1.032 419 N CA 0.868 53.862 53.050 -0.094 0.000 0.898 419 N CB 0.178 38.629 38.487 -0.061 0.000 0.971 419 N HN 0.094 nan 8.380 nan 0.000 0.441 420 D N 0.264 120.594 120.400 -0.117 0.000 2.378 420 D HA 0.028 4.662 4.640 -0.009 0.000 0.265 420 D C 0.797 176.991 176.300 -0.176 0.000 1.229 420 D CA -0.276 53.661 54.000 -0.106 0.000 0.914 420 D CB 0.726 41.492 40.800 -0.056 0.000 1.140 420 D HN -0.083 nan 8.370 nan 0.000 0.516 421 E N 1.704 121.806 120.200 -0.164 0.000 2.130 421 E HA -0.208 4.137 4.350 -0.009 0.000 0.196 421 E C 1.132 177.636 176.600 -0.159 0.000 0.998 421 E CA 1.462 57.745 56.400 -0.195 0.000 0.806 421 E CB 0.116 29.742 29.700 -0.122 0.000 0.738 421 E HN 0.391 nan 8.360 nan 0.000 0.459 422 S N -0.449 115.196 115.700 -0.092 0.000 2.515 422 S HA 0.133 4.598 4.470 -0.009 0.000 0.231 422 S C 1.873 176.452 174.600 -0.035 0.000 0.987 422 S CA 0.712 58.883 58.200 -0.049 0.000 0.936 422 S CB 0.032 63.222 63.200 -0.017 0.000 0.766 422 S HN 0.371 nan 8.310 nan 0.000 0.528 423 A N 1.421 124.197 122.820 -0.073 0.000 2.195 423 A HA 0.325 4.639 4.320 -0.009 0.000 0.210 423 A C 2.200 179.721 177.584 -0.104 0.000 1.165 423 A CA -0.048 51.955 52.037 -0.057 0.000 0.806 423 A CB -0.262 18.671 19.000 -0.112 0.000 0.847 423 A HN 0.492 nan 8.150 nan 0.000 0.482 424 R N -0.029 120.347 120.500 -0.207 0.000 2.080 424 R HA -0.129 4.205 4.340 -0.009 0.000 0.236 424 R C 2.471 178.827 176.300 0.094 0.000 1.137 424 R CA 1.464 57.407 56.100 -0.261 0.000 0.943 424 R CB -0.448 29.516 30.300 -0.560 0.000 0.846 424 R HN 0.465 nan 8.270 nan 0.000 0.431 425 A N 1.183 124.049 122.820 0.077 0.000 1.908 425 A HA -0.154 4.160 4.320 -0.009 0.000 0.218 425 A C 2.364 180.047 177.584 0.166 0.000 1.181 425 A CA 1.810 53.931 52.037 0.139 0.000 0.627 425 A CB -0.703 18.353 19.000 0.093 0.000 0.818 425 A HN 0.436 nan 8.150 nan 0.000 0.445 426 A N -0.254 122.651 122.820 0.141 0.000 1.933 426 A HA -0.046 4.269 4.320 -0.009 0.000 0.218 426 A C 2.108 179.813 177.584 0.202 0.000 1.175 426 A CA 1.460 53.596 52.037 0.166 0.000 0.628 426 A CB -0.543 18.576 19.000 0.198 0.000 0.814 426 A HN 0.508 nan 8.150 nan 0.000 0.444 427 I N -0.529 120.181 120.570 0.233 0.000 2.252 427 I HA -0.222 3.942 4.170 -0.009 0.000 0.245 427 I C 2.266 178.633 176.117 0.415 0.000 1.102 427 I CA 1.180 62.699 61.300 0.366 0.000 1.385 427 I CB -0.252 38.008 38.000 0.433 0.000 1.064 427 I HN 0.293 nan 8.210 nan 0.000 0.414 428 I N 0.634 121.453 120.570 0.415 0.000 2.252 428 I HA -0.285 3.880 4.170 -0.009 0.000 0.245 428 I C 2.250 178.540 176.117 0.288 0.000 1.102 428 I CA 1.322 62.865 61.300 0.405 0.000 1.385 428 I CB -0.418 37.850 38.000 0.447 0.000 1.064 428 I HN 0.273 nan 8.210 nan 0.000 0.414 429 N N 0.854 119.695 118.700 0.235 0.000 2.166 429 N HA -0.246 4.488 4.740 -0.009 0.000 0.186 429 N C 1.735 177.297 175.510 0.087 0.000 1.019 429 N CA 1.294 54.451 53.050 0.179 0.000 0.856 429 N CB -0.013 38.571 38.487 0.161 0.000 0.993 429 N HN 0.211 nan 8.380 nan 0.000 0.426 430 E N -0.003 120.204 120.200 0.012 0.000 2.110 430 E HA -0.090 4.255 4.350 -0.009 0.000 0.193 430 E C 1.900 178.471 176.600 -0.048 0.000 0.988 430 E CA 1.193 57.455 56.400 -0.230 0.000 0.804 430 E CB -0.145 29.115 29.700 -0.734 0.000 0.745 430 E HN 0.416 nan 8.360 nan 0.000 0.458 431 M N -0.713 119.050 119.600 0.270 0.000 2.080 431 M HA -0.190 4.285 4.480 -0.009 0.000 0.260 431 M C 2.183 178.570 176.300 0.146 0.000 1.068 431 M CA 1.376 56.859 55.300 0.304 0.000 1.109 431 M CB -0.305 32.432 32.600 0.228 0.000 1.342 431 M HN 0.042 nan 8.290 nan 0.000 0.405 432 V N 0.112 120.100 119.914 0.124 0.000 2.407 432 V HA -0.277 3.837 4.120 -0.009 0.000 0.248 432 V C 2.429 178.529 176.094 0.011 0.000 1.055 432 V CA 1.961 64.299 62.300 0.064 0.000 1.049 432 V CB -0.787 31.101 31.823 0.108 0.000 0.662 432 V HN 0.466 nan 8.190 nan 0.000 0.455 433 R N -0.304 120.187 120.500 -0.017 0.000 2.066 433 R HA -0.110 4.224 4.340 -0.009 0.000 0.232 433 R C 2.198 178.428 176.300 -0.116 0.000 1.131 433 R CA 1.747 57.782 56.100 -0.108 0.000 0.955 433 R CB -0.167 29.974 30.300 -0.265 0.000 0.851 433 R HN 0.407 nan 8.270 nan 0.000 0.432 434 M N -0.619 118.927 119.600 -0.089 0.000 2.506 434 M HA 0.001 4.476 4.480 -0.009 0.000 0.260 434 M C -0.048 176.202 176.300 -0.084 0.000 1.104 434 M CA 0.791 56.017 55.300 -0.124 0.000 1.112 434 M CB 0.410 32.986 32.600 -0.039 0.000 1.401 434 M HN -0.028 nan 8.290 nan 0.000 0.473 435 D N 0.973 121.396 120.400 0.038 0.000 2.968 435 D HA 0.215 4.849 4.640 -0.009 0.000 0.301 435 D C -2.557 173.837 176.300 0.156 0.000 1.226 435 D CA -1.747 52.331 54.000 0.131 0.000 0.746 435 D CB 0.988 41.904 40.800 0.194 0.000 1.278 435 D HN -0.033 nan 8.370 nan 0.000 0.544 436 P HA 0.083 nan 4.420 nan 0.000 0.264 436 P C -1.994 175.244 177.300 -0.103 0.000 1.183 436 P CA -0.791 62.296 63.100 -0.021 0.000 0.763 436 P CB 1.016 32.703 31.700 -0.022 0.000 0.807 437 P HA -0.023 nan 4.420 nan 0.000 0.227 437 P C 0.479 177.547 177.300 -0.387 0.000 1.161 437 P CA 1.097 63.967 63.100 -0.384 0.000 0.788 437 P CB 0.648 32.247 31.700 -0.168 0.000 0.822 438 Q N 0.232 119.836 119.800 -0.327 0.000 2.333 438 Q HA 0.326 4.660 4.340 -0.009 0.000 0.265 438 Q C 0.444 176.219 176.000 -0.376 0.000 0.989 438 Q CA -0.410 55.109 55.803 -0.473 0.000 0.842 438 Q CB 1.398 29.915 28.738 -0.368 0.000 1.262 438 Q HN -0.008 nan 8.270 nan 0.000 0.451 439 L N 1.963 122.899 121.223 -0.479 0.000 2.477 439 L HA 0.189 4.523 4.340 -0.009 0.000 0.220 439 L C 0.396 177.159 176.870 -0.178 0.000 1.106 439 L CA 0.246 54.943 54.840 -0.238 0.000 0.851 439 L CB 0.322 42.290 42.059 -0.150 0.000 0.994 439 L HN 0.679 nan 8.230 nan 0.000 0.462 440 S N -0.936 114.639 115.700 -0.208 0.000 2.661 440 S HA 0.673 5.137 4.470 -0.009 0.000 0.268 440 S C -0.996 173.693 174.600 0.149 0.000 1.162 440 S CA -0.880 57.264 58.200 -0.093 0.000 0.817 440 S CB 1.934 65.096 63.200 -0.063 0.000 1.141 440 S HN 0.059 nan 8.310 nan 0.000 0.477 441 F N -1.318 118.722 119.950 0.151 0.000 2.711 441 F HA 0.825 5.346 4.527 -0.010 0.000 0.313 441 F C -1.887 173.972 175.800 0.100 0.000 1.141 441 F CA -1.464 56.637 58.000 0.169 0.000 0.941 441 F CB 0.740 39.833 39.000 0.156 0.000 1.349 441 F HN 0.641 nan 8.300 nan 0.000 0.464 442 L N 2.439 123.830 121.223 0.280 0.000 2.331 442 L HA 0.741 5.075 4.340 -0.009 0.000 0.275 442 L C -0.308 176.642 176.870 0.133 0.000 1.022 442 L CA -0.985 53.859 54.840 0.006 0.000 0.812 442 L CB 1.747 43.687 42.059 -0.199 0.000 1.257 442 L HN 0.603 nan 8.230 nan 0.000 0.435 443 R N 1.871 122.301 120.500 -0.117 0.000 2.774 443 R HA 0.531 4.865 4.340 -0.009 0.000 0.272 443 R C -1.654 174.386 176.300 -0.433 0.000 1.000 443 R CA -0.734 55.380 56.100 0.022 0.000 0.906 443 R CB 2.015 32.533 30.300 0.363 0.000 1.227 443 R HN 0.342 nan 8.270 nan 0.000 0.468 444 F N 2.831 122.829 119.950 0.081 0.000 2.532 444 F HA 0.327 4.848 4.527 -0.010 0.000 0.365 444 F C -1.795 174.035 175.800 0.051 0.000 1.112 444 F CA -1.852 56.172 58.000 0.040 0.000 1.082 444 F CB 1.861 40.869 39.000 0.012 0.000 1.319 444 F HN 0.092 nan 8.300 nan 0.000 0.457 445 P HA 0.018 nan 4.420 nan 0.000 0.268 445 P C 0.696 178.060 177.300 0.106 0.000 1.204 445 P CA 0.053 63.215 63.100 0.103 0.000 0.768 445 P CB 1.277 32.998 31.700 0.035 0.000 0.842 446 T N -0.840 113.772 114.554 0.098 0.000 3.100 446 T HA 0.058 4.403 4.350 -0.009 0.000 0.253 446 T C 0.523 175.258 174.700 0.059 0.000 1.118 446 T CA 0.133 62.282 62.100 0.081 0.000 1.058 446 T CB -0.090 68.824 68.868 0.076 0.000 0.953 446 T HN 0.638 nan 8.240 nan 0.000 0.515 447 E N 0.296 120.528 120.200 0.053 0.000 2.433 447 E HA 0.353 4.697 4.350 -0.009 0.000 0.278 447 E C -1.855 174.758 176.600 0.022 0.000 0.976 447 E CA -0.979 55.443 56.400 0.038 0.000 0.793 447 E CB 0.924 30.648 29.700 0.040 0.000 1.311 447 E HN -0.105 nan 8.360 nan 0.000 0.460 448 D N 0.578 120.982 120.400 0.007 0.000 2.506 448 D HA 0.211 4.845 4.640 -0.009 0.000 0.234 448 D C -0.706 175.583 176.300 -0.018 0.000 1.143 448 D CA 0.344 54.332 54.000 -0.021 0.000 0.871 448 D CB 1.293 42.083 40.800 -0.017 0.000 1.190 448 D HN 0.273 nan 8.370 nan 0.000 0.459 449 V N 1.528 121.400 119.914 -0.070 0.000 2.851 449 V HA 0.219 4.333 4.120 -0.009 0.000 0.307 449 V C -1.117 174.884 176.094 -0.154 0.000 1.129 449 V CA -0.768 61.497 62.300 -0.057 0.000 0.932 449 V CB 2.150 33.956 31.823 -0.028 0.000 1.024 449 V HN 0.523 nan 8.190 nan 0.000 0.426 450 E N 5.815 125.958 120.200 -0.096 0.000 2.146 450 E HA 0.574 4.918 4.350 -0.009 0.000 0.282 450 E C -1.251 175.178 176.600 -0.284 0.000 0.989 450 E CA -0.488 55.826 56.400 -0.143 0.000 0.799 450 E CB 1.197 30.880 29.700 -0.029 0.000 1.088 450 E HN 0.662 nan 8.360 nan 0.000 0.397 451 I N 3.211 123.535 120.570 -0.410 0.000 2.466 451 I HA 0.304 4.468 4.170 -0.009 0.000 0.289 451 I C 0.783 176.788 176.117 -0.187 0.000 1.026 451 I CA -0.731 60.249 61.300 -0.533 0.000 1.078 451 I CB 1.983 39.503 38.000 -0.800 0.000 1.249 451 I HN 0.864 nan 8.210 nan 0.000 0.429 452 G N 4.207 112.990 108.800 -0.030 0.000 2.341 452 G HA2 -0.151 3.804 3.960 -0.009 0.000 0.292 452 G HA3 -0.151 3.804 3.960 -0.009 0.000 0.292 452 G C 0.997 175.898 174.900 0.002 0.000 1.021 452 G CA 0.754 45.866 45.100 0.020 0.000 0.905 452 G HN 1.586 nan 8.290 nan 0.000 0.508 453 G N -3.333 105.464 108.800 -0.005 0.000 2.162 453 G HA2 -0.030 3.924 3.960 -0.009 0.000 0.260 453 G HA3 -0.030 3.924 3.960 -0.009 0.000 0.260 453 G C 0.334 175.221 174.900 -0.021 0.000 0.976 453 G CA 0.581 45.680 45.100 -0.002 0.000 0.655 453 G HN 1.649 nan 8.290 nan 0.000 0.533 454 V N 1.086 120.965 119.914 -0.059 0.000 2.417 454 V HA 0.626 4.740 4.120 -0.009 0.000 0.291 454 V C 0.331 176.341 176.094 -0.141 0.000 1.024 454 V CA -0.856 61.407 62.300 -0.062 0.000 0.861 454 V CB 1.677 33.480 31.823 -0.032 0.000 0.985 454 V HN 0.388 nan 8.190 nan 0.000 0.436 455 L N 7.201 128.362 121.223 -0.105 0.000 2.325 455 L HA 0.475 4.810 4.340 -0.009 0.000 0.284 455 L C -0.275 176.453 176.870 -0.236 0.000 1.089 455 L CA 0.664 55.420 54.840 -0.140 0.000 0.836 455 L CB 0.253 42.272 42.059 -0.068 0.000 1.184 455 L HN 0.491 nan 8.230 nan 0.000 0.444 456 I N 5.035 125.377 120.570 -0.381 0.000 2.336 456 I HA 0.254 4.418 4.170 -0.009 0.000 0.292 456 I C 0.276 176.230 176.117 -0.272 0.000 0.991 456 I CA -0.549 60.399 61.300 -0.587 0.000 1.227 456 I CB 1.057 38.544 38.000 -0.854 0.000 1.366 456 I HN 0.584 nan 8.210 nan 0.000 0.466 457 E N 4.513 124.627 120.200 -0.143 0.000 2.366 457 E HA 0.367 4.711 4.350 -0.009 0.000 0.266 457 E C 0.055 176.638 176.600 -0.027 0.000 1.051 457 E CA -0.639 55.732 56.400 -0.048 0.000 0.884 457 E CB 1.130 30.835 29.700 0.007 0.000 1.006 457 E HN 0.711 nan 8.360 nan 0.000 0.417 458 A N 1.799 124.617 122.820 -0.004 0.000 2.603 458 A HA 0.197 4.512 4.320 -0.009 0.000 0.235 458 A C 1.366 178.983 177.584 0.055 0.000 1.035 458 A CA 1.028 53.081 52.037 0.027 0.000 0.755 458 A CB -0.610 18.409 19.000 0.031 0.000 0.954 458 A HN 0.892 nan 8.150 nan 0.000 0.511 459 G N 1.637 110.495 108.800 0.096 0.000 2.267 459 G HA2 -0.248 3.706 3.960 -0.009 0.000 0.257 459 G HA3 -0.248 3.706 3.960 -0.009 0.000 0.257 459 G C 0.637 175.656 174.900 0.199 0.000 0.998 459 G CA 0.592 45.783 45.100 0.152 0.000 0.620 459 G HN 1.387 nan 8.290 nan 0.000 0.529 460 S N 2.814 118.583 115.700 0.115 0.000 2.562 460 S HA 0.474 4.938 4.470 -0.009 0.000 0.281 460 S C -2.032 172.572 174.600 0.008 0.000 1.333 460 S CA -0.442 57.828 58.200 0.117 0.000 1.052 460 S CB 1.327 64.624 63.200 0.162 0.000 0.884 460 S HN 0.305 nan 8.310 nan 0.000 0.506 461 P HA 0.283 nan 4.420 nan 0.000 0.271 461 P C -0.880 176.218 177.300 -0.336 0.000 1.220 461 P CA -0.013 62.803 63.100 -0.473 0.000 0.768 461 P CB 0.185 31.715 31.700 -0.284 0.000 0.848 462 I N 3.269 123.533 120.570 -0.511 0.000 2.389 462 I HA 0.386 4.551 4.170 -0.009 0.000 0.288 462 I C 0.719 176.496 176.117 -0.568 0.000 0.999 462 I CA -0.770 60.228 61.300 -0.503 0.000 1.129 462 I CB 1.730 39.356 38.000 -0.624 0.000 1.288 462 I HN 0.156 nan 8.210 nan 0.000 0.444 463 R N 6.393 126.604 120.500 -0.481 0.000 2.215 463 R HA 0.427 4.761 4.340 -0.009 0.000 0.336 463 R C -1.422 174.592 176.300 -0.476 0.000 0.996 463 R CA -0.494 55.380 56.100 -0.378 0.000 0.847 463 R CB 0.558 30.718 30.300 -0.234 0.000 1.127 463 R HN 0.339 nan 8.270 nan 0.000 0.465 464 F N 4.511 124.177 119.950 -0.474 0.000 2.420 464 F HA 0.289 4.810 4.527 -0.010 0.000 0.352 464 F C 0.567 176.056 175.800 -0.517 0.000 1.108 464 F CA -0.447 57.225 58.000 -0.546 0.000 1.162 464 F CB 1.290 39.740 39.000 -0.917 0.000 1.118 464 F HN 0.225 nan 8.300 nan 0.000 0.510 465 M N 6.014 125.515 119.600 -0.165 0.000 2.365 465 M HA 0.209 4.683 4.480 -0.009 0.000 0.350 465 M C 1.096 177.290 176.300 -0.176 0.000 1.274 465 M CA 0.088 55.267 55.300 -0.202 0.000 1.252 465 M CB 0.440 32.894 32.600 -0.242 0.000 1.297 465 M HN 0.716 nan 8.290 nan 0.000 0.438 466 I N 1.479 121.965 120.570 -0.140 0.000 2.127 466 I HA -0.224 3.940 4.170 -0.009 0.000 0.241 466 I C 2.295 178.417 176.117 0.009 0.000 1.075 466 I CA 1.700 62.981 61.300 -0.032 0.000 1.334 466 I CB -0.291 37.717 38.000 0.013 0.000 1.040 466 I HN 0.782 nan 8.210 nan 0.000 0.405 467 G N 0.427 109.215 108.800 -0.020 0.000 2.446 467 G HA2 -0.286 3.669 3.960 -0.009 0.000 0.217 467 G HA3 -0.286 3.669 3.960 -0.009 0.000 0.217 467 G C 1.848 176.842 174.900 0.155 0.000 1.168 467 G CA 0.948 46.146 45.100 0.163 0.000 0.771 467 G HN 0.510 nan 8.290 nan 0.000 0.551 468 A N 1.165 123.769 122.820 -0.359 0.000 1.883 468 A HA 0.221 4.535 4.320 -0.009 0.000 0.217 468 A C 2.829 180.465 177.584 0.085 0.000 1.186 468 A CA 2.453 54.333 52.037 -0.261 0.000 0.624 468 A CB -0.855 17.776 19.000 -0.615 0.000 0.822 468 A HN 0.890 nan 8.150 nan 0.000 0.444 469 A N -0.078 122.799 122.820 0.095 0.000 1.972 469 A HA -0.162 4.152 4.320 -0.009 0.000 0.219 469 A C 1.778 179.641 177.584 0.465 0.000 1.169 469 A CA 1.725 53.918 52.037 0.260 0.000 0.635 469 A CB -0.583 18.517 19.000 0.166 0.000 0.810 469 A HN 0.514 nan 8.150 nan 0.000 0.446 470 N N -0.272 118.630 118.700 0.336 0.000 2.512 470 N HA -0.043 4.692 4.740 -0.009 0.000 0.183 470 N C 0.885 176.457 175.510 0.103 0.000 1.073 470 N CA 0.546 53.745 53.050 0.250 0.000 0.911 470 N CB -0.049 38.486 38.487 0.081 0.000 0.964 470 N HN 0.319 nan 8.380 nan 0.000 0.447 471 R N 0.334 120.983 120.500 0.250 0.000 2.507 471 R HA 0.127 4.462 4.340 -0.009 0.000 0.298 471 R C -0.424 176.062 176.300 0.310 0.000 0.999 471 R CA -0.287 55.946 56.100 0.220 0.000 1.082 471 R CB -0.313 30.115 30.300 0.214 0.000 1.246 471 R HN 0.074 nan 8.270 nan 0.000 0.553 472 D N 3.254 123.895 120.400 0.403 0.000 2.363 472 D HA 0.016 4.650 4.640 -0.009 0.000 0.263 472 D C -1.176 175.230 176.300 0.176 0.000 1.258 472 D CA -1.807 52.348 54.000 0.259 0.000 0.907 472 D CB 1.396 42.348 40.800 0.254 0.000 1.107 472 D HN 0.024 nan 8.370 nan 0.000 0.495 473 P HA -0.123 nan 4.420 nan 0.000 0.225 473 P C 0.886 178.184 177.300 -0.005 0.000 1.148 473 P CA 0.424 63.566 63.100 0.070 0.000 0.779 473 P CB 0.605 32.344 31.700 0.065 0.000 0.780 474 E N -0.192 119.996 120.200 -0.020 0.000 2.338 474 E HA -0.049 4.296 4.350 -0.009 0.000 0.197 474 E C 1.734 178.223 176.600 -0.184 0.000 1.007 474 E CA 0.543 56.903 56.400 -0.065 0.000 0.849 474 E CB -0.492 29.194 29.700 -0.024 0.000 0.774 474 E HN 0.135 nan 8.360 nan 0.000 0.506 475 V N -1.197 118.524 119.914 -0.322 0.000 3.090 475 V HA 0.133 4.248 4.120 -0.009 0.000 0.237 475 V C -0.007 175.636 176.094 -0.751 0.000 1.209 475 V CA 0.291 62.157 62.300 -0.724 0.000 1.209 475 V CB 0.286 31.284 31.823 -1.374 0.000 0.971 475 V HN -0.037 nan 8.190 nan 0.000 0.477 476 F N 1.336 121.212 119.950 -0.124 0.000 2.382 476 F HA 0.503 5.025 4.527 -0.008 0.000 0.361 476 F C -0.038 175.730 175.800 -0.053 0.000 1.109 476 F CA -1.449 56.498 58.000 -0.088 0.000 1.031 476 F CB 0.376 39.332 39.000 -0.073 0.000 1.234 476 F HN -0.025 nan 8.300 nan 0.000 0.445 477 D N 3.618 124.066 120.400 0.080 0.000 2.488 477 D HA -0.015 4.619 4.640 -0.009 0.000 0.238 477 D C 0.147 176.487 176.300 0.066 0.000 1.138 477 D CA 0.761 54.792 54.000 0.052 0.000 0.873 477 D CB 0.436 41.248 40.800 0.021 0.000 1.183 477 D HN 0.537 nan 8.370 nan 0.000 0.458 478 D N 1.620 122.050 120.400 0.050 0.000 2.803 478 D HA -0.134 4.500 4.640 -0.009 0.000 0.233 478 D C -1.548 174.778 176.300 0.042 0.000 1.182 478 D CA -0.002 54.022 54.000 0.040 0.000 0.726 478 D CB -0.458 40.358 40.800 0.027 0.000 0.987 478 D HN 0.389 nan 8.370 nan 0.000 0.412 479 P HA -0.101 nan 4.420 nan 0.000 0.226 479 P C 0.664 177.953 177.300 -0.020 0.000 1.153 479 P CA 0.813 63.944 63.100 0.052 0.000 0.777 479 P CB 0.427 32.200 31.700 0.122 0.000 0.794 480 D N -0.651 119.747 120.400 -0.004 0.000 2.340 480 D HA 0.077 4.711 4.640 -0.009 0.000 0.217 480 D C 0.304 176.601 176.300 -0.005 0.000 1.081 480 D CA 0.122 54.105 54.000 -0.027 0.000 0.842 480 D CB 0.418 41.214 40.800 -0.007 0.000 0.934 480 D HN 0.045 nan 8.370 nan 0.000 0.511 481 V N 1.719 121.637 119.914 0.007 0.000 2.407 481 V HA 0.198 4.313 4.120 -0.009 0.000 0.278 481 V C -0.050 176.076 176.094 0.053 0.000 1.037 481 V CA -0.994 61.331 62.300 0.043 0.000 0.900 481 V CB 1.282 33.128 31.823 0.038 0.000 0.983 481 V HN -0.013 nan 8.190 nan 0.000 0.459 482 F N 4.871 124.810 119.950 -0.018 0.000 2.506 482 F HA 0.432 4.956 4.527 -0.005 0.000 0.371 482 F C 0.144 175.959 175.800 0.024 0.000 1.078 482 F CA 0.421 58.419 58.000 -0.004 0.000 1.195 482 F CB 0.467 39.471 39.000 0.006 0.000 1.099 482 F HN 0.571 nan 8.300 nan 0.000 0.548 483 D N 5.418 125.604 120.400 -0.356 0.000 2.354 483 D HA 0.044 4.678 4.640 -0.009 0.000 0.230 483 D C 0.331 176.461 176.300 -0.283 0.000 1.361 483 D CA -0.357 53.542 54.000 -0.167 0.000 0.992 483 D CB 0.300 41.046 40.800 -0.091 0.000 1.409 483 D HN 0.736 nan 8.370 nan 0.000 0.573 484 H N 1.672 120.645 119.070 -0.162 0.000 2.556 484 H HA 0.037 4.587 4.556 -0.010 0.000 0.268 484 H C 0.524 175.842 175.328 -0.017 0.000 0.996 484 H CA 1.040 57.023 56.048 -0.108 0.000 1.157 484 H CB 0.033 29.852 29.762 0.096 0.000 1.355 484 H HN 0.255 nan 8.280 nan 0.000 0.597 485 T N -1.511 112.833 114.554 -0.350 0.000 3.122 485 T HA 0.194 4.538 4.350 -0.009 0.000 0.250 485 T C 0.687 175.337 174.700 -0.083 0.000 1.067 485 T CA -0.676 61.295 62.100 -0.215 0.000 0.966 485 T CB -0.016 68.694 68.868 -0.263 0.000 1.002 485 T HN 0.179 nan 8.240 nan 0.000 0.542 486 R N 2.920 123.384 120.500 -0.061 0.000 2.638 486 R HA 0.212 4.546 4.340 -0.009 0.000 0.268 486 R C -2.167 174.143 176.300 0.016 0.000 1.006 486 R CA -1.009 55.087 56.100 -0.008 0.000 1.088 486 R CB -0.094 30.221 30.300 0.025 0.000 0.950 486 R HN 0.355 nan 8.270 nan 0.000 0.419 487 P HA 0.134 nan 4.420 nan 0.000 0.276 487 P C -2.286 175.032 177.300 0.030 0.000 1.252 487 P CA -1.794 61.315 63.100 0.016 0.000 0.802 487 P CB 0.598 32.300 31.700 0.003 0.000 1.035 488 P HA -0.176 nan 4.420 nan 0.000 0.216 488 P C 1.425 178.743 177.300 0.031 0.000 1.150 488 P CA 2.051 65.175 63.100 0.040 0.000 0.843 488 P CB -0.495 31.224 31.700 0.033 0.000 0.787 489 A N -0.751 122.075 122.820 0.010 0.000 2.125 489 A HA 0.118 4.432 4.320 -0.009 0.000 0.219 489 A C 1.605 179.165 177.584 -0.039 0.000 1.156 489 A CA 1.587 53.617 52.037 -0.011 0.000 0.671 489 A CB -0.970 18.017 19.000 -0.023 0.000 0.794 489 A HN 0.230 nan 8.150 nan 0.000 0.459 490 A N -0.445 122.363 122.820 -0.020 0.000 3.234 490 A HA 0.525 4.839 4.320 -0.009 0.000 0.247 490 A C 0.465 178.126 177.584 0.129 0.000 0.938 490 A CA 0.488 52.489 52.037 -0.058 0.000 1.039 490 A CB -0.294 18.642 19.000 -0.106 0.000 1.197 490 A HN 0.820 nan 8.150 nan 0.000 0.498 491 S N -1.313 114.494 115.700 0.180 0.000 3.082 491 S HA 0.342 4.806 4.470 -0.009 0.000 0.253 491 S C -0.034 174.725 174.600 0.266 0.000 0.961 491 S CA -0.423 57.922 58.200 0.243 0.000 1.129 491 S CB -0.012 63.265 63.200 0.128 0.000 1.083 491 S HN 0.326 nan 8.310 nan 0.000 0.605 492 R N 3.562 124.253 120.500 0.319 0.000 2.198 492 R HA 0.531 4.865 4.340 -0.009 0.000 0.339 492 R C -0.352 176.257 176.300 0.515 0.000 1.020 492 R CA -0.361 55.938 56.100 0.331 0.000 0.864 492 R CB 0.084 30.552 30.300 0.280 0.000 1.105 492 R HN 0.675 nan 8.270 nan 0.000 0.463 493 N N 2.211 121.149 118.700 0.396 0.000 2.518 493 N HA 0.273 5.007 4.740 -0.009 0.000 0.284 493 N C -0.183 175.517 175.510 0.316 0.000 1.230 493 N CA -0.778 52.515 53.050 0.406 0.000 0.941 493 N CB 0.828 39.414 38.487 0.164 0.000 1.219 493 N HN 0.463 nan 8.380 nan 0.000 0.560 494 L N -0.002 121.367 121.223 0.243 0.000 2.818 494 L HA 0.281 4.615 4.340 -0.009 0.000 0.243 494 L C 0.993 177.949 176.870 0.143 0.000 1.185 494 L CA -0.113 54.823 54.840 0.159 0.000 0.988 494 L CB -0.036 42.064 42.059 0.069 0.000 1.292 494 L HN 0.582 nan 8.230 nan 0.000 0.519 495 S N 0.182 115.938 115.700 0.093 0.000 2.419 495 S HA -0.039 4.426 4.470 -0.009 0.000 0.233 495 S C 1.209 175.708 174.600 -0.167 0.000 1.016 495 S CA 1.288 59.447 58.200 -0.068 0.000 0.974 495 S CB -0.138 62.954 63.200 -0.180 0.000 0.786 495 S HN 0.358 nan 8.310 nan 0.000 0.492 496 F N 1.559 121.553 119.950 0.074 0.000 2.645 496 F HA 0.386 4.908 4.527 -0.009 0.000 0.300 496 F C 1.570 177.383 175.800 0.021 0.000 1.115 496 F CA 0.062 58.089 58.000 0.045 0.000 1.355 496 F CB -0.365 38.660 39.000 0.043 0.000 1.026 496 F HN 0.269 nan 8.300 nan 0.000 0.536 497 G N 1.266 110.171 108.800 0.175 0.000 2.645 497 G HA2 -0.150 3.804 3.960 -0.009 0.000 0.239 497 G HA3 -0.150 3.804 3.960 -0.009 0.000 0.239 497 G C -0.929 174.008 174.900 0.061 0.000 1.331 497 G CA -0.298 44.838 45.100 0.060 0.000 0.890 497 G HN 0.656 nan 8.290 nan 0.000 0.572 498 L N -3.919 117.288 121.223 -0.027 0.000 2.775 498 L HA 0.807 5.141 4.340 -0.009 0.000 0.263 498 L C 0.744 177.584 176.870 -0.050 0.000 1.017 498 L CA -0.173 54.660 54.840 -0.011 0.000 0.891 498 L CB 1.373 43.427 42.059 -0.008 0.000 1.482 498 L HN 2.929 nan 8.230 nan 0.000 0.410 499 G N 0.770 109.548 108.800 -0.037 0.000 2.642 499 G HA2 -0.143 3.811 3.960 -0.009 0.000 0.231 499 G HA3 -0.143 3.811 3.960 -0.009 0.000 0.231 499 G C -1.937 172.929 174.900 -0.057 0.000 1.338 499 G CA -0.008 45.060 45.100 -0.052 0.000 0.883 499 G HN 0.757 nan 8.290 nan 0.000 0.570 500 P HA -0.076 nan 4.420 nan 0.000 0.218 500 P C 0.963 178.137 177.300 -0.209 0.000 1.149 500 P CA 1.789 64.785 63.100 -0.174 0.000 0.817 500 P CB -0.176 31.299 31.700 -0.375 0.000 0.785 501 H N -0.073 118.937 119.070 -0.100 0.000 2.533 501 H HA 0.133 4.684 4.556 -0.009 0.000 0.271 501 H C 0.903 176.205 175.328 -0.042 0.000 1.000 501 H CA 0.129 56.150 56.048 -0.045 0.000 1.149 501 H CB -0.164 29.510 29.762 -0.148 0.000 1.375 501 H HN 0.218 nan 8.280 nan 0.000 0.582 502 S N 0.720 116.446 115.700 0.043 0.000 2.563 502 S HA -0.081 4.383 4.470 -0.009 0.000 0.284 502 S C 0.865 175.511 174.600 0.077 0.000 1.331 502 S CA -0.689 57.538 58.200 0.046 0.000 1.047 502 S CB 0.708 63.934 63.200 0.044 0.000 0.859 502 S HN 0.440 nan 8.310 nan 0.000 0.514 503 C N 3.957 123.324 119.300 0.113 0.000 2.334 503 C HA 0.290 4.745 4.460 -0.009 0.000 0.395 503 C C 1.749 176.769 174.990 0.050 0.000 1.507 503 C CA 0.181 59.271 59.018 0.120 0.000 1.494 503 C CB -1.712 26.208 27.740 0.300 0.000 2.509 503 C HN 1.099 nan 8.230 nan 0.000 0.599 504 A N 4.342 127.186 122.820 0.040 0.000 2.239 504 A HA 0.214 4.529 4.320 -0.009 0.000 0.209 504 A C 1.851 179.410 177.584 -0.041 0.000 1.171 504 A CA 1.273 53.349 52.037 0.064 0.000 0.768 504 A CB -0.366 18.752 19.000 0.196 0.000 0.790 504 A HN 1.403 nan 8.150 nan 0.000 0.478 505 G N -1.482 107.250 108.800 -0.114 0.000 3.453 505 G HA2 0.171 4.125 3.960 -0.009 0.000 0.263 505 G HA3 0.171 4.125 3.960 -0.009 0.000 0.263 505 G C 1.058 175.876 174.900 -0.137 0.000 1.060 505 G CA 0.561 45.544 45.100 -0.194 0.000 0.793 505 G HN 0.536 nan 8.290 nan 0.000 0.532 506 Q N 0.012 119.692 119.800 -0.200 0.000 2.049 506 Q HA 0.007 4.342 4.340 -0.009 0.000 0.198 506 Q C 2.176 177.956 176.000 -0.367 0.000 0.971 506 Q CA 0.985 56.462 55.803 -0.544 0.000 0.833 506 Q CB -0.117 28.154 28.738 -0.778 0.000 0.896 506 Q HN 0.510 nan 8.270 nan 0.000 0.434 507 I N 0.544 121.012 120.570 -0.170 0.000 2.252 507 I HA -0.260 3.904 4.170 -0.009 0.000 0.245 507 I C 2.444 178.576 176.117 0.026 0.000 1.102 507 I CA 0.886 62.155 61.300 -0.051 0.000 1.385 507 I CB -0.202 37.826 38.000 0.046 0.000 1.064 507 I HN 0.353 nan 8.210 nan 0.000 0.414 508 I N 0.005 120.605 120.570 0.051 0.000 2.315 508 I HA -0.270 3.894 4.170 -0.009 0.000 0.248 508 I C 2.586 178.750 176.117 0.077 0.000 1.117 508 I CA 1.150 62.525 61.300 0.124 0.000 1.404 508 I CB 0.107 38.210 38.000 0.172 0.000 1.071 508 I HN 0.149 nan 8.210 nan 0.000 0.419 509 S N 0.921 116.643 115.700 0.037 0.000 2.351 509 S HA -0.215 4.250 4.470 -0.009 0.000 0.220 509 S C 1.955 176.620 174.600 0.108 0.000 1.035 509 S CA 1.469 59.731 58.200 0.104 0.000 1.031 509 S CB -0.311 63.039 63.200 0.251 0.000 0.928 509 S HN 0.452 nan 8.310 nan 0.000 0.433 510 R N 1.059 121.606 120.500 0.080 0.000 2.091 510 R HA -0.067 4.268 4.340 -0.009 0.000 0.238 510 R C 2.518 178.865 176.300 0.079 0.000 1.136 510 R CA 1.348 57.507 56.100 0.098 0.000 0.959 510 R CB -0.511 29.821 30.300 0.054 0.000 0.856 510 R HN 0.420 nan 8.270 nan 0.000 0.437 511 A N 1.253 124.117 122.820 0.073 0.000 1.930 511 A HA -0.155 4.159 4.320 -0.009 0.000 0.217 511 A C 1.882 179.507 177.584 0.068 0.000 1.175 511 A CA 1.149 53.236 52.037 0.084 0.000 0.627 511 A CB -0.208 18.856 19.000 0.106 0.000 0.815 511 A HN 0.309 nan 8.150 nan 0.000 0.443 512 E N -0.174 120.061 120.200 0.059 0.000 2.072 512 E HA -0.079 4.265 4.350 -0.009 0.000 0.191 512 E C 2.325 178.872 176.600 -0.089 0.000 0.985 512 E CA 0.857 57.271 56.400 0.023 0.000 0.801 512 E CB -0.256 29.468 29.700 0.040 0.000 0.750 512 E HN 0.610 nan 8.360 nan 0.000 0.452 513 A N 1.031 123.763 122.820 -0.147 0.000 1.898 513 A HA -0.166 4.149 4.320 -0.009 0.000 0.216 513 A C 2.390 179.663 177.584 -0.520 0.000 1.181 513 A CA 1.823 53.563 52.037 -0.496 0.000 0.620 513 A CB -0.912 17.869 19.000 -0.366 0.000 0.819 513 A HN 0.166 nan 8.150 nan 0.000 0.442 514 T N -0.001 114.511 114.554 -0.070 0.000 2.665 514 T HA -0.158 4.186 4.350 -0.009 0.000 0.268 514 T C 2.007 176.818 174.700 0.186 0.000 1.035 514 T CA 2.064 64.282 62.100 0.198 0.000 1.151 514 T CB -0.661 68.331 68.868 0.208 0.000 0.862 514 T HN 0.561 nan 8.240 nan 0.000 0.438 515 T N 1.833 116.437 114.554 0.083 0.000 2.684 515 T HA -0.096 4.248 4.350 -0.009 0.000 0.267 515 T C 2.200 176.962 174.700 0.103 0.000 1.036 515 T CA 1.232 63.393 62.100 0.101 0.000 1.148 515 T CB -0.569 68.346 68.868 0.077 0.000 0.863 515 T HN 0.177 nan 8.240 nan 0.000 0.436 516 V N 1.037 120.953 119.914 0.004 0.000 2.343 516 V HA -0.109 4.005 4.120 -0.009 0.000 0.247 516 V C 2.259 178.494 176.094 0.236 0.000 1.051 516 V CA 1.515 63.847 62.300 0.054 0.000 1.036 516 V CB -0.810 30.982 31.823 -0.052 0.000 0.654 516 V HN 0.360 nan 8.190 nan 0.000 0.451 517 F N 1.054 121.081 119.950 0.129 0.000 2.171 517 F HA -0.047 4.475 4.527 -0.008 0.000 0.300 517 F C 2.474 178.386 175.800 0.187 0.000 1.090 517 F CA 0.733 58.765 58.000 0.053 0.000 1.293 517 F CB -1.636 37.191 39.000 -0.288 0.000 1.013 517 F HN 0.127 nan 8.300 nan 0.000 0.486 518 A N 0.270 123.401 122.820 0.518 0.000 1.877 518 A HA -0.112 4.203 4.320 -0.009 0.000 0.216 518 A C 2.478 180.236 177.584 0.290 0.000 1.186 518 A CA 1.961 54.275 52.037 0.462 0.000 0.620 518 A CB -1.233 17.967 19.000 0.334 0.000 0.822 518 A HN 0.150 nan 8.150 nan 0.000 0.443 519 V N 0.277 120.332 119.914 0.235 0.000 2.252 519 V HA -0.316 3.798 4.120 -0.009 0.000 0.249 519 V C 2.601 178.831 176.094 0.227 0.000 1.056 519 V CA 2.165 64.576 62.300 0.186 0.000 1.022 519 V CB -0.941 30.975 31.823 0.156 0.000 0.641 519 V HN 0.577 nan 8.190 nan 0.000 0.445 520 L N 0.107 121.505 121.223 0.290 0.000 2.013 520 L HA -0.239 4.096 4.340 -0.009 0.000 0.212 520 L C 2.737 179.876 176.870 0.449 0.000 1.073 520 L CA 1.875 56.940 54.840 0.375 0.000 0.753 520 L CB -0.864 41.373 42.059 0.297 0.000 0.890 520 L HN 0.381 nan 8.230 nan 0.000 0.432 521 A N -0.252 122.784 122.820 0.360 0.000 1.933 521 A HA -0.228 4.086 4.320 -0.009 0.000 0.218 521 A C 2.135 179.754 177.584 0.059 0.000 1.175 521 A CA 1.730 53.837 52.037 0.117 0.000 0.628 521 A CB -0.488 18.586 19.000 0.123 0.000 0.814 521 A HN 0.492 nan 8.150 nan 0.000 0.444 522 E N -0.781 119.473 120.200 0.091 0.000 2.160 522 E HA -0.194 4.150 4.350 -0.009 0.000 0.195 522 E C 2.055 178.630 176.600 -0.042 0.000 0.991 522 E CA 1.324 57.739 56.400 0.025 0.000 0.810 522 E CB -0.103 29.623 29.700 0.044 0.000 0.742 522 E HN 0.576 nan 8.360 nan 0.000 0.466 523 R N -1.394 119.066 120.500 -0.067 0.000 2.344 523 R HA 0.167 4.501 4.340 -0.009 0.000 0.209 523 R C -0.225 175.669 176.300 -0.677 0.000 0.886 523 R CA 0.096 55.977 56.100 -0.366 0.000 1.040 523 R CB 0.713 30.734 30.300 -0.464 0.000 1.114 523 R HN 0.043 nan 8.270 nan 0.000 0.547 524 Y N -0.702 119.667 120.300 0.114 0.000 2.609 524 Y HA 0.266 4.815 4.550 -0.003 0.000 0.342 524 Y C 0.667 176.676 175.900 0.181 0.000 1.058 524 Y CA -1.029 57.152 58.100 0.135 0.000 1.055 524 Y CB 1.762 40.304 38.460 0.137 0.000 1.292 524 Y HN -0.220 nan 8.280 nan 0.000 0.476 525 E N 0.291 120.691 120.200 0.333 0.000 2.473 525 E HA 0.144 4.488 4.350 -0.009 0.000 0.204 525 E C -0.179 176.641 176.600 0.368 0.000 0.994 525 E CA 0.110 56.653 56.400 0.238 0.000 0.945 525 E CB 0.902 30.670 29.700 0.113 0.000 0.990 525 E HN 0.287 nan 8.360 nan 0.000 0.493 526 R N 0.907 121.607 120.500 0.333 0.000 2.535 526 R HA 0.377 4.711 4.340 -0.009 0.000 0.274 526 R C -2.055 174.195 176.300 -0.084 0.000 1.090 526 R CA -0.223 55.961 56.100 0.140 0.000 0.930 526 R CB 0.829 31.178 30.300 0.081 0.000 1.223 526 R HN -0.113 nan 8.270 nan 0.000 0.441 527 I N 3.104 123.522 120.570 -0.254 0.000 2.433 527 I HA 0.462 4.626 4.170 -0.009 0.000 0.292 527 I C -0.168 175.839 176.117 -0.183 0.000 1.001 527 I CA -0.738 60.373 61.300 -0.316 0.000 1.119 527 I CB 2.151 39.858 38.000 -0.488 0.000 1.289 527 I HN 0.540 nan 8.210 nan 0.000 0.438 528 E N 5.536 125.644 120.200 -0.153 0.000 2.312 528 E HA 0.557 4.902 4.350 -0.009 0.000 0.267 528 E C -1.240 175.299 176.600 -0.102 0.000 0.894 528 E CA -0.938 55.400 56.400 -0.104 0.000 0.773 528 E CB 2.880 32.535 29.700 -0.074 0.000 1.241 528 E HN 0.414 nan 8.360 nan 0.000 0.432 529 L N 1.838 123.015 121.223 -0.076 0.000 2.319 529 L HA 0.236 4.570 4.340 -0.009 0.000 0.280 529 L C 1.071 177.910 176.870 -0.052 0.000 1.099 529 L CA -0.165 54.637 54.840 -0.063 0.000 0.828 529 L CB 0.858 42.892 42.059 -0.041 0.000 1.150 529 L HN 0.770 nan 8.230 nan 0.000 0.442 530 A N 3.452 126.241 122.820 -0.052 0.000 2.067 530 A HA 0.005 4.320 4.320 -0.009 0.000 0.217 530 A C 0.650 178.217 177.584 -0.027 0.000 1.156 530 A CA 0.923 52.935 52.037 -0.041 0.000 0.683 530 A CB -0.091 18.883 19.000 -0.044 0.000 0.808 530 A HN 0.889 nan 8.150 nan 0.000 0.455 531 E N -1.796 118.391 120.200 -0.021 0.000 2.432 531 E HA 0.305 4.650 4.350 -0.009 0.000 0.279 531 E C -1.501 175.098 176.600 -0.001 0.000 1.099 531 E CA -1.059 55.335 56.400 -0.010 0.000 0.859 531 E CB 0.180 29.875 29.700 -0.009 0.000 1.402 531 E HN -0.098 nan 8.360 nan 0.000 0.451 532 E N 1.463 121.667 120.200 0.007 0.000 2.414 532 E HA 0.170 4.515 4.350 -0.009 0.000 0.263 532 E C -2.088 174.533 176.600 0.035 0.000 1.000 532 E CA -1.344 55.068 56.400 0.020 0.000 0.914 532 E CB 0.263 29.975 29.700 0.020 0.000 0.948 532 E HN 0.276 nan 8.360 nan 0.000 0.444 533 P HA 0.048 nan 4.420 nan 0.000 0.269 533 P C -0.647 176.704 177.300 0.085 0.000 1.215 533 P CA 0.064 63.235 63.100 0.119 0.000 0.780 533 P CB 0.500 32.354 31.700 0.257 0.000 0.898 534 T N 1.278 115.886 114.554 0.090 0.000 2.758 534 T HA 0.475 4.819 4.350 -0.009 0.000 0.285 534 T C 0.004 174.704 174.700 -0.000 0.000 0.981 534 T CA -0.470 61.648 62.100 0.031 0.000 0.965 534 T CB 0.411 69.292 68.868 0.021 0.000 0.927 534 T HN 0.265 nan 8.240 nan 0.000 0.448 535 V N 0.080 119.922 119.914 -0.120 0.000 3.019 535 V HA 1.029 5.143 4.120 -0.009 0.000 0.317 535 V C -0.138 175.795 176.094 -0.268 0.000 1.094 535 V CA -1.418 60.676 62.300 -0.343 0.000 1.000 535 V CB 1.739 33.119 31.823 -0.738 0.000 1.060 535 V HN 0.927 nan 8.190 nan 0.000 0.443 536 A N 0.522 123.154 122.820 -0.313 0.000 3.415 536 A HA 0.506 4.821 4.320 -0.009 0.000 0.244 536 A C -0.186 177.355 177.584 -0.072 0.000 0.988 536 A CA -0.452 51.544 52.037 -0.068 0.000 0.991 536 A CB -0.767 18.361 19.000 0.212 0.000 1.240 536 A HN 1.059 nan 8.150 nan 0.000 0.541 537 H N 1.192 120.252 119.070 -0.015 0.000 2.690 537 H HA 0.405 4.956 4.556 -0.009 0.000 0.365 537 H C 0.639 175.940 175.328 -0.045 0.000 1.142 537 H CA 0.788 56.796 56.048 -0.066 0.000 1.417 537 H CB 0.849 30.553 29.762 -0.096 0.000 1.446 537 H HN 0.786 nan 8.280 nan 0.000 0.599 538 N N -0.021 118.733 118.700 0.090 0.000 3.167 538 N HA -0.000 4.734 4.740 -0.009 0.000 0.323 538 N C 0.204 175.756 175.510 0.070 0.000 1.478 538 N CA -0.661 52.432 53.050 0.072 0.000 0.753 538 N CB 0.255 38.769 38.487 0.045 0.000 1.721 538 N HN 0.624 nan 8.380 nan 0.000 0.618 539 D N -1.247 119.241 120.400 0.147 0.000 2.310 539 D HA -0.155 4.480 4.640 -0.009 0.000 0.212 539 D C 0.838 177.218 176.300 0.133 0.000 0.965 539 D CA 0.908 55.054 54.000 0.244 0.000 0.879 539 D CB -0.125 40.937 40.800 0.437 0.000 0.921 539 D HN 0.395 nan 8.370 nan 0.000 0.510 540 F N 1.554 121.459 119.950 -0.075 0.000 2.419 540 F HA 0.426 4.948 4.527 -0.009 0.000 0.283 540 F C 0.508 176.245 175.800 -0.105 0.000 1.044 540 F CA 0.305 58.235 58.000 -0.117 0.000 1.376 540 F CB 0.382 39.284 39.000 -0.164 0.000 1.131 540 F HN -0.006 nan 8.300 nan 0.000 0.585 541 A N 0.933 123.654 122.820 -0.165 0.000 2.414 541 A HA 0.676 4.990 4.320 -0.009 0.000 0.306 541 A C -0.771 176.693 177.584 -0.199 0.000 1.054 541 A CA -0.834 51.046 52.037 -0.262 0.000 0.724 541 A CB 1.169 20.127 19.000 -0.070 0.000 1.267 541 A HN 0.175 nan 8.150 nan 0.000 0.418 542 R N 0.744 121.013 120.500 -0.384 0.000 2.457 542 R HA 0.689 5.024 4.340 -0.009 0.000 0.284 542 R C -0.266 175.887 176.300 -0.244 0.000 1.024 542 R CA -0.501 55.359 56.100 -0.400 0.000 1.025 542 R CB 1.583 31.198 30.300 -1.141 0.000 1.063 542 R HN 0.806 nan 8.270 nan 0.000 0.493 543 R N 1.914 122.557 120.500 0.239 0.000 2.579 543 R HA 0.206 4.540 4.340 -0.009 0.000 0.260 543 R C -1.721 174.662 176.300 0.139 0.000 1.103 543 R CA -0.554 55.703 56.100 0.262 0.000 0.942 543 R CB 1.143 31.552 30.300 0.181 0.000 1.251 543 R HN 0.537 nan 8.270 nan 0.000 0.450 544 Y N 2.412 122.888 120.300 0.293 0.000 2.352 544 Y HA 0.395 4.937 4.550 -0.013 0.000 0.326 544 Y C 1.423 177.380 175.900 0.094 0.000 1.166 544 Y CA -0.312 57.865 58.100 0.128 0.000 1.182 544 Y CB 1.848 40.357 38.460 0.083 0.000 1.216 544 Y HN 0.504 nan 8.280 nan 0.000 0.474 545 R N 1.022 121.629 120.500 0.178 0.000 2.123 545 R HA 0.224 4.558 4.340 -0.009 0.000 0.209 545 R C -0.352 175.997 176.300 0.082 0.000 1.078 545 R CA 0.601 56.756 56.100 0.092 0.000 1.028 545 R CB 0.433 30.745 30.300 0.020 0.000 0.939 545 R HN 0.501 nan 8.270 nan 0.000 0.463 546 K N 0.548 121.014 120.400 0.111 0.000 2.523 546 K HA 0.318 4.632 4.320 -0.009 0.000 0.257 546 K C -1.840 174.805 176.600 0.075 0.000 0.932 546 K CA -0.762 55.560 56.287 0.058 0.000 0.812 546 K CB 2.514 35.028 32.500 0.022 0.000 1.326 546 K HN -0.172 nan 8.250 nan 0.000 0.433 547 L N 3.683 124.897 121.223 -0.015 0.000 2.470 547 L HA 0.384 4.719 4.340 -0.009 0.000 0.256 547 L C -2.899 173.922 176.870 -0.082 0.000 1.357 547 L CA -1.532 53.265 54.840 -0.072 0.000 0.902 547 L CB 1.317 43.213 42.059 -0.271 0.000 1.121 547 L HN 0.288 nan 8.230 nan 0.000 0.507 548 P HA 0.366 nan 4.420 nan 0.000 0.276 548 P C -0.693 176.562 177.300 -0.075 0.000 1.253 548 P CA 0.171 63.236 63.100 -0.058 0.000 0.766 548 P CB 0.668 32.346 31.700 -0.038 0.000 0.845 549 I N 0.007 120.520 120.570 -0.095 0.000 3.042 549 I HA 0.756 4.920 4.170 -0.009 0.000 0.310 549 I C -1.237 174.806 176.117 -0.123 0.000 1.117 549 I CA -1.381 59.848 61.300 -0.118 0.000 1.003 549 I CB 2.442 40.348 38.000 -0.156 0.000 1.228 549 I HN -0.083 nan 8.210 nan 0.000 0.443 550 V N 4.088 123.920 119.914 -0.137 0.000 2.656 550 V HA 0.502 4.617 4.120 -0.009 0.000 0.307 550 V C -0.236 175.730 176.094 -0.213 0.000 1.051 550 V CA -0.495 61.717 62.300 -0.146 0.000 0.893 550 V CB 1.929 33.696 31.823 -0.094 0.000 0.999 550 V HN 0.537 nan 8.190 nan 0.000 0.426 551 L N 4.388 125.425 121.223 -0.311 0.000 2.325 551 L HA 0.845 5.179 4.340 -0.009 0.000 0.278 551 L C 0.190 176.893 176.870 -0.279 0.000 1.023 551 L CA 0.012 54.549 54.840 -0.505 0.000 0.811 551 L CB 2.035 43.398 42.059 -1.160 0.000 1.249 551 L HN 0.878 nan 8.230 nan 0.000 0.431 552 S N 0.000 115.667 115.700 -0.055 0.000 2.498 552 S HA 0.000 4.464 4.470 -0.009 0.000 0.327 552 S CA 0.000 58.285 58.200 0.142 0.000 1.107 552 S CB 0.000 63.233 63.200 0.055 0.000 0.593 552 S HN 0.000 nan 8.310 nan 0.000 0.517