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 3brd_1_A DATA FIRST_RESID 195 DATA SEQUENCE VQSLTSDRMI DFLSNKEKYE CVISIFHAKV AQKSYGNEKR FFCPPPCIYL DATA SEQUENCE IGQGWKLKKD RVAQLYKTLX XXXXXXXXXX XXXXXXQQAT ELVAYIGIGS DATA SEQUENCE DTSERQQLDF XXXXXXXXXX XXXXPNIYDY CAAKTLYISD SDKRKYFDLN DATA SEQUENCE AQFFYGCGME IGGFVSQRIK VISKPSKKKX XXXXTDCKYL CIASGTKVAL DATA SEQUENCE FNRLRSQTVS TRYLHVEGNA FHASSTKWGA FTIHLFDDXX XXQETDNFAV DATA SEQUENCE RDGFVYYGSV VKLVDSVTGI ALPRLRIRKV DKQQVILDAS CSEEPVSQLH DATA SEQUENCE KCAFQMIDNE LVYLCLSHDK IIQHQATAIN EHRHQINDGA AWTIISTDKA DATA SEQUENCE EYRFFEAMGQ VANPISPCPV VGSLEVDGHG EASRVELHGR DFKPNLKVWF DATA SEQUENCE GATPVETTFR SEESLHCSIP PVSQVRNEQT HWMFTNRTTG DVEVPISLVR DATA SEQUENCE DDGVVYSSGL TFSYKSL 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 195 V HA 0.000 nan 4.120 nan 0.000 0.244 195 V C 0.000 176.081 176.094 -0.022 0.000 1.182 195 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 195 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 196 Q N 0.962 120.743 119.800 -0.031 0.000 2.362 196 Q HA -0.179 4.181 4.340 0.034 0.000 0.220 196 Q C 0.277 176.244 176.000 -0.055 0.000 0.713 196 Q CA 0.840 56.610 55.803 -0.055 0.000 1.345 196 Q CB -1.584 27.114 28.738 -0.066 0.000 1.570 196 Q HN 0.944 nan 8.270 nan 0.000 0.701 197 S N 0.651 116.340 115.700 -0.018 0.000 2.533 197 S HA 0.238 4.728 4.470 0.034 0.000 0.282 197 S C 0.047 174.658 174.600 0.019 0.000 1.304 197 S CA -0.398 57.812 58.200 0.017 0.000 1.063 197 S CB 0.795 64.027 63.200 0.052 0.000 0.881 197 S HN 0.343 nan 8.310 nan 0.000 0.493 198 L N 4.536 125.770 121.223 0.019 0.000 2.490 198 L HA 0.195 4.555 4.340 0.034 0.000 0.274 198 L C 0.788 177.764 176.870 0.176 0.000 1.201 198 L CA 0.655 55.475 54.840 -0.033 0.000 0.869 198 L CB 0.096 41.969 42.059 -0.309 0.000 1.123 198 L HN 0.807 nan 8.230 nan 0.000 0.484 199 T N 0.656 115.282 114.554 0.121 0.000 2.929 199 T HA 0.331 4.701 4.350 0.034 0.000 0.284 199 T C 1.148 176.020 174.700 0.286 0.000 1.014 199 T CA -0.222 62.001 62.100 0.204 0.000 1.051 199 T CB 1.361 70.293 68.868 0.106 0.000 1.028 199 T HN 0.572 nan 8.240 nan 0.000 0.485 200 S N 1.162 117.071 115.700 0.348 0.000 2.365 200 S HA -0.145 4.345 4.470 0.034 0.000 0.225 200 S C 1.613 176.358 174.600 0.242 0.000 1.039 200 S CA 1.634 60.050 58.200 0.360 0.000 1.033 200 S CB -0.615 62.730 63.200 0.242 0.000 0.887 200 S HN 0.844 nan 8.310 nan 0.000 0.447 201 D N 0.435 120.936 120.400 0.168 0.000 2.123 201 D HA -0.111 4.549 4.640 0.034 0.000 0.196 201 D C 2.121 178.492 176.300 0.118 0.000 0.992 201 D CA 1.015 55.094 54.000 0.131 0.000 0.833 201 D CB -0.210 40.648 40.800 0.097 0.000 0.954 201 D HN 0.164 nan 8.370 nan 0.000 0.455 202 R N 0.063 120.618 120.500 0.092 0.000 2.073 202 R HA -0.013 4.348 4.340 0.034 0.000 0.229 202 R C 1.984 178.330 176.300 0.076 0.000 1.120 202 R CA 0.971 57.101 56.100 0.050 0.000 0.967 202 R CB -0.658 29.633 30.300 -0.014 0.000 0.862 202 R HN 0.061 nan 8.270 nan 0.000 0.436 203 M N 0.114 119.756 119.600 0.069 0.000 2.108 203 M HA -0.066 4.434 4.480 0.034 0.000 0.261 203 M C 1.752 178.187 176.300 0.224 0.000 1.066 203 M CA 1.680 57.044 55.300 0.107 0.000 1.107 203 M CB -0.279 32.356 32.600 0.059 0.000 1.356 203 M HN 0.288 nan 8.290 nan 0.000 0.406 204 I N -0.415 120.282 120.570 0.211 0.000 2.252 204 I HA -0.263 3.927 4.170 0.034 0.000 0.245 204 I C 2.052 178.274 176.117 0.174 0.000 1.102 204 I CA 1.676 63.090 61.300 0.191 0.000 1.385 204 I CB -0.622 37.489 38.000 0.185 0.000 1.064 204 I HN 0.341 nan 8.210 nan 0.000 0.414 205 D N 0.827 121.325 120.400 0.164 0.000 2.104 205 D HA -0.290 4.370 4.640 0.034 0.000 0.194 205 D C 2.071 178.481 176.300 0.183 0.000 0.994 205 D CA 1.440 55.535 54.000 0.159 0.000 0.830 205 D CB -0.143 40.721 40.800 0.107 0.000 0.959 205 D HN 0.259 nan 8.370 nan 0.000 0.452 206 F N 0.882 120.834 119.950 0.002 0.000 2.069 206 F HA -0.096 4.451 4.527 0.034 0.000 0.298 206 F C 1.914 177.756 175.800 0.070 0.000 1.113 206 F CA 1.432 59.430 58.000 -0.004 0.000 1.214 206 F CB -0.544 38.457 39.000 0.002 0.000 0.978 206 F HN 0.014 nan 8.300 nan 0.000 0.474 207 L N 0.076 121.231 121.223 -0.113 0.000 2.191 207 L HA -0.196 4.164 4.340 0.034 0.000 0.212 207 L C 2.316 179.081 176.870 -0.176 0.000 1.103 207 L CA 1.376 56.065 54.840 -0.251 0.000 0.769 207 L CB -0.891 41.180 42.059 0.019 0.000 0.908 207 L HN 0.217 nan 8.230 nan 0.000 0.438 208 S N -0.974 114.713 115.700 -0.021 0.000 2.522 208 S HA 0.019 4.509 4.470 0.034 0.000 0.227 208 S C 0.963 175.587 174.600 0.040 0.000 0.986 208 S CA 0.395 58.654 58.200 0.098 0.000 0.929 208 S CB -0.081 63.324 63.200 0.342 0.000 0.769 208 S HN 0.460 nan 8.310 nan 0.000 0.529 209 N N 0.341 119.019 118.700 -0.036 0.000 2.547 209 N HA 0.234 4.994 4.740 0.034 0.000 0.285 209 N C 0.076 175.483 175.510 -0.172 0.000 1.600 209 N CA -0.091 52.929 53.050 -0.051 0.000 0.872 209 N CB 0.685 39.230 38.487 0.097 0.000 1.412 209 N HN 0.245 nan 8.380 nan 0.000 0.489 210 K N 0.828 121.042 120.400 -0.311 0.000 2.103 210 K HA -0.074 4.266 4.320 0.034 0.000 0.207 210 K C 1.302 177.749 176.600 -0.255 0.000 1.048 210 K CA 0.992 57.010 56.287 -0.449 0.000 0.930 210 K CB 0.250 32.456 32.500 -0.490 0.000 0.716 210 K HN 0.187 nan 8.250 nan 0.000 0.444 211 E N 0.779 120.845 120.200 -0.223 0.000 2.409 211 E HA -0.166 4.204 4.350 0.034 0.000 0.198 211 E C 1.428 177.882 176.600 -0.244 0.000 1.024 211 E CA 0.991 57.281 56.400 -0.184 0.000 0.861 211 E CB 0.184 29.802 29.700 -0.136 0.000 0.788 211 E HN 0.449 nan 8.360 nan 0.000 0.521 212 K N -1.742 118.411 120.400 -0.412 0.000 2.355 212 K HA 0.077 4.417 4.320 0.034 0.000 0.198 212 K C 1.081 177.251 176.600 -0.717 0.000 1.039 212 K CA 0.175 56.132 56.287 -0.551 0.000 1.075 212 K CB 0.202 32.333 32.500 -0.616 0.000 0.870 212 K HN 0.058 nan 8.250 nan 0.000 0.540 213 Y N 1.254 121.349 120.300 -0.341 0.000 2.609 213 Y HA 0.187 4.758 4.550 0.035 0.000 0.281 213 Y C 0.490 176.080 175.900 -0.517 0.000 1.132 213 Y CA -0.778 56.925 58.100 -0.662 0.000 1.264 213 Y CB 0.588 38.291 38.460 -1.263 0.000 1.325 213 Y HN 0.065 nan 8.280 nan 0.000 0.514 214 E N 1.226 121.352 120.200 -0.123 0.000 2.290 214 E HA 0.185 4.555 4.350 0.034 0.000 0.277 214 E C -1.210 175.200 176.600 -0.316 0.000 1.035 214 E CA -0.395 55.964 56.400 -0.068 0.000 0.873 214 E CB 0.510 30.278 29.700 0.112 0.000 1.029 214 E HN 0.180 nan 8.360 nan 0.000 0.419 215 C N 4.964 123.866 119.300 -0.663 0.000 2.347 215 C HA 0.419 4.899 4.460 0.034 0.000 0.353 215 C C -0.238 174.421 174.990 -0.551 0.000 1.273 215 C CA -0.877 57.512 59.018 -1.049 0.000 1.861 215 C CB -0.118 26.288 27.740 -2.223 0.000 2.420 215 C HN 0.483 nan 8.230 nan 0.000 0.542 216 V N 5.313 125.208 119.914 -0.031 0.000 2.513 216 V HA 0.558 4.699 4.120 0.034 0.000 0.299 216 V C -0.147 176.136 176.094 0.314 0.000 1.035 216 V CA -0.354 62.031 62.300 0.142 0.000 0.889 216 V CB 1.612 33.505 31.823 0.117 0.000 0.988 216 V HN 0.718 nan 8.190 nan 0.000 0.440 217 I N 3.039 123.723 120.570 0.191 0.000 2.439 217 I HA 0.430 4.620 4.170 0.034 0.000 0.285 217 I C -0.342 175.840 176.117 0.108 0.000 1.021 217 I CA -0.046 61.306 61.300 0.086 0.000 1.091 217 I CB 2.004 39.900 38.000 -0.173 0.000 1.242 217 I HN 0.530 nan 8.210 nan 0.000 0.439 218 S N 7.080 122.852 115.700 0.119 0.000 2.498 218 S HA 0.617 5.107 4.470 0.034 0.000 0.317 218 S C -0.326 174.294 174.600 0.034 0.000 1.090 218 S CA -0.481 57.716 58.200 -0.005 0.000 1.089 218 S CB 1.275 64.479 63.200 0.007 0.000 0.997 218 S HN 0.355 nan 8.310 nan 0.000 0.470 219 I N 3.749 124.285 120.570 -0.057 0.000 2.339 219 I HA 0.455 4.645 4.170 0.034 0.000 0.290 219 I C -1.063 175.037 176.117 -0.029 0.000 0.994 219 I CA -0.428 60.947 61.300 0.124 0.000 1.191 219 I CB 0.787 38.944 38.000 0.262 0.000 1.343 219 I HN 0.451 nan 8.210 nan 0.000 0.458 220 F N 5.305 125.435 119.950 0.300 0.000 2.522 220 F HA 0.626 5.175 4.527 0.036 0.000 0.324 220 F C 0.364 176.497 175.800 0.556 0.000 1.077 220 F CA -0.404 57.765 58.000 0.283 0.000 0.944 220 F CB 1.405 40.427 39.000 0.037 0.000 1.175 220 F HN 0.494 nan 8.300 nan 0.000 0.468 221 H N -0.050 119.422 119.070 0.669 0.000 2.969 221 H HA 0.664 5.241 4.556 0.035 0.000 0.304 221 H C -1.682 173.804 175.328 0.264 0.000 1.400 221 H CA -1.337 54.969 56.048 0.430 0.000 1.182 221 H CB 0.660 30.570 29.762 0.247 0.000 1.865 221 H HN 0.814 nan 8.280 nan 0.000 0.512 222 A N 1.068 123.997 122.820 0.182 0.000 2.366 222 A HA 0.237 4.577 4.320 0.034 0.000 0.249 222 A C 0.938 178.630 177.584 0.180 0.000 1.084 222 A CA -0.329 51.769 52.037 0.100 0.000 0.794 222 A CB 0.460 19.493 19.000 0.055 0.000 1.034 222 A HN 0.717 nan 8.150 nan 0.000 0.491 223 K N -0.355 120.132 120.400 0.145 0.000 2.361 223 K HA 0.135 4.475 4.320 0.034 0.000 0.196 223 K C 0.216 176.950 176.600 0.222 0.000 1.039 223 K CA 0.878 57.303 56.287 0.229 0.000 1.001 223 K CB 0.008 32.637 32.500 0.216 0.000 0.795 223 K HN 0.672 nan 8.250 nan 0.000 0.495 224 V N -2.916 117.068 119.914 0.116 0.000 2.962 224 V HA 0.845 4.985 4.120 0.034 0.000 0.313 224 V C -1.353 174.733 176.094 -0.014 0.000 1.099 224 V CA -1.210 61.113 62.300 0.039 0.000 0.971 224 V CB 1.860 33.727 31.823 0.072 0.000 1.028 224 V HN -0.065 nan 8.190 nan 0.000 0.430 225 A N 2.795 125.601 122.820 -0.022 0.000 2.374 225 A HA 0.707 5.047 4.320 0.034 0.000 0.305 225 A C -0.526 177.116 177.584 0.097 0.000 1.053 225 A CA -0.700 51.334 52.037 -0.005 0.000 0.726 225 A CB 1.727 20.587 19.000 -0.235 0.000 1.229 225 A HN 1.109 nan 8.150 nan 0.000 0.431 226 Q N 2.209 122.097 119.800 0.147 0.000 2.304 226 Q HA 0.258 4.619 4.340 0.034 0.000 0.260 226 Q C 0.293 176.371 176.000 0.129 0.000 0.965 226 Q CA -0.335 55.544 55.803 0.127 0.000 0.898 226 Q CB 0.689 29.509 28.738 0.137 0.000 1.196 226 Q HN 0.731 nan 8.270 nan 0.000 0.402 227 K N 1.716 122.132 120.400 0.027 0.000 2.138 227 K HA 0.279 4.619 4.320 0.034 0.000 0.251 227 K C -0.910 175.596 176.600 -0.157 0.000 1.015 227 K CA -0.450 55.788 56.287 -0.082 0.000 0.917 227 K CB 0.968 33.330 32.500 -0.231 0.000 1.021 227 K HN 0.412 nan 8.250 nan 0.000 0.485 228 S N 0.908 116.493 115.700 -0.192 0.000 2.454 228 S HA 0.339 4.829 4.470 0.034 0.000 0.306 228 S C -1.307 173.126 174.600 -0.279 0.000 1.100 228 S CA -0.648 57.470 58.200 -0.137 0.000 1.087 228 S CB 0.405 63.603 63.200 -0.003 0.000 1.019 228 S HN 0.458 nan 8.310 nan 0.000 0.480 229 Y N 1.387 121.690 120.300 0.006 0.000 2.387 229 Y HA 0.604 5.174 4.550 0.034 0.000 0.330 229 Y C 1.295 177.189 175.900 -0.010 0.000 1.133 229 Y CA 0.637 58.738 58.100 0.001 0.000 1.152 229 Y CB 1.114 39.571 38.460 -0.004 0.000 1.215 229 Y HN 1.006 nan 8.280 nan 0.000 0.466 230 G N 2.036 110.926 108.800 0.150 0.000 2.550 230 G HA2 -0.361 3.619 3.960 0.034 0.000 0.277 230 G HA3 -0.361 3.619 3.960 0.034 0.000 0.277 230 G C 0.609 175.530 174.900 0.035 0.000 1.190 230 G CA 0.439 45.586 45.100 0.079 0.000 0.971 230 G HN 0.656 nan 8.290 nan 0.000 0.559 231 N N 2.475 121.178 118.700 0.006 0.000 2.353 231 N HA 0.108 4.868 4.740 0.034 0.000 0.185 231 N C 1.164 176.619 175.510 -0.091 0.000 1.098 231 N CA 1.165 54.198 53.050 -0.029 0.000 0.872 231 N CB 0.022 38.491 38.487 -0.030 0.000 0.970 231 N HN 0.912 nan 8.380 nan 0.000 0.467 232 E N 1.062 121.208 120.200 -0.089 0.000 2.409 232 E HA 0.126 4.496 4.350 0.034 0.000 0.257 232 E C -0.662 175.744 176.600 -0.323 0.000 1.150 232 E CA 0.093 56.392 56.400 -0.168 0.000 0.942 232 E CB 0.735 30.376 29.700 -0.098 0.000 0.979 232 E HN -0.109 nan 8.360 nan 0.000 0.447 233 K N 1.668 121.772 120.400 -0.492 0.000 2.535 233 K HA 0.316 4.656 4.320 0.034 0.000 0.253 233 K C -0.897 175.278 176.600 -0.708 0.000 0.953 233 K CA -0.467 55.342 56.287 -0.796 0.000 0.863 233 K CB 1.774 33.608 32.500 -1.110 0.000 1.111 233 K HN 0.366 nan 8.250 nan 0.000 0.431 234 R N 3.440 123.728 120.500 -0.353 0.000 2.247 234 R HA 0.278 4.638 4.340 0.034 0.000 0.329 234 R C -0.471 175.823 176.300 -0.010 0.000 1.014 234 R CA -0.508 55.471 56.100 -0.201 0.000 0.907 234 R CB 0.482 30.776 30.300 -0.010 0.000 1.146 234 R HN 0.422 nan 8.270 nan 0.000 0.499 235 F N 2.655 122.631 119.950 0.044 0.000 2.518 235 F HA 0.138 4.685 4.527 0.033 0.000 0.359 235 F C 0.908 176.821 175.800 0.188 0.000 1.118 235 F CA -0.499 57.520 58.000 0.031 0.000 1.287 235 F CB 0.518 39.516 39.000 -0.003 0.000 1.132 235 F HN 0.306 nan 8.300 nan 0.000 0.587 236 F N 1.960 122.088 119.950 0.297 0.000 2.578 236 F HA 0.175 4.722 4.527 0.033 0.000 0.381 236 F C 0.450 176.309 175.800 0.098 0.000 1.069 236 F CA -0.457 57.654 58.000 0.185 0.000 1.231 236 F CB 0.360 39.469 39.000 0.183 0.000 1.086 236 F HN 0.301 nan 8.300 nan 0.000 0.564 237 C N 5.678 125.114 119.300 0.228 0.000 2.481 237 C HA 0.399 4.880 4.460 0.034 0.000 0.324 237 C C -1.975 172.990 174.990 -0.042 0.000 1.170 237 C CA -1.580 57.433 59.018 -0.008 0.000 1.361 237 C CB 1.684 29.335 27.740 -0.147 0.000 1.977 237 C HN 0.545 nan 8.230 nan 0.000 0.459 238 P HA 0.202 nan 4.420 nan 0.000 0.270 238 P C -2.739 174.299 177.300 -0.436 0.000 1.223 238 P CA -0.871 61.782 63.100 -0.745 0.000 0.785 238 P CB -0.116 30.417 31.700 -1.946 0.000 0.923 239 P HA 0.229 nan 4.420 nan 0.000 0.276 239 P C -2.520 174.945 177.300 0.275 0.000 1.243 239 P CA -1.741 61.389 63.100 0.050 0.000 0.768 239 P CB -0.857 30.866 31.700 0.037 0.000 0.856 240 P HA -0.052 nan 4.420 nan 0.000 0.264 240 P C -0.081 177.407 177.300 0.314 0.000 1.183 240 P CA 0.474 63.820 63.100 0.410 0.000 0.763 240 P CB 0.061 31.964 31.700 0.339 0.000 0.807 241 C N 2.714 122.242 119.300 0.379 0.000 3.080 241 C HA 0.800 5.280 4.460 0.034 0.000 0.307 241 C C -0.867 174.226 174.990 0.171 0.000 1.311 241 C CA -1.088 57.992 59.018 0.103 0.000 1.533 241 C CB 0.768 28.521 27.740 0.022 0.000 1.970 241 C HN 0.424 nan 8.230 nan 0.000 0.467 242 I N 1.385 121.908 120.570 -0.079 0.000 2.478 242 I HA 0.374 4.565 4.170 0.034 0.000 0.287 242 I C -1.340 174.760 176.117 -0.027 0.000 1.042 242 I CA -0.317 61.039 61.300 0.094 0.000 1.067 242 I CB 1.405 39.510 38.000 0.175 0.000 1.233 242 I HN 0.641 nan 8.210 nan 0.000 0.431 243 Y N 6.041 126.463 120.300 0.204 0.000 2.328 243 Y HA 0.495 5.067 4.550 0.036 0.000 0.337 243 Y C -0.100 175.843 175.900 0.071 0.000 1.008 243 Y CA -0.602 57.616 58.100 0.198 0.000 1.129 243 Y CB 1.411 40.026 38.460 0.258 0.000 1.185 243 Y HN 0.303 nan 8.280 nan 0.000 0.476 244 L N 6.100 127.371 121.223 0.081 0.000 2.262 244 L HA 0.516 4.877 4.340 0.034 0.000 0.288 244 L C -0.649 176.261 176.870 0.066 0.000 1.035 244 L CA -0.306 54.419 54.840 -0.191 0.000 0.820 244 L CB 0.638 42.199 42.059 -0.830 0.000 1.204 244 L HN 0.558 nan 8.230 nan 0.000 0.424 245 I N 2.392 123.132 120.570 0.282 0.000 2.530 245 I HA 0.808 4.998 4.170 0.034 0.000 0.297 245 I C 0.341 176.682 176.117 0.372 0.000 1.011 245 I CA -0.368 61.110 61.300 0.297 0.000 1.107 245 I CB 2.125 40.248 38.000 0.206 0.000 1.285 245 I HN 0.707 nan 8.210 nan 0.000 0.436 246 G N 4.033 112.992 108.800 0.264 0.000 2.697 246 G HA2 -0.113 3.867 3.960 0.034 0.000 0.684 246 G HA3 -0.113 3.867 3.960 0.034 0.000 0.684 246 G C -0.233 174.739 174.900 0.121 0.000 1.274 246 G CA -0.700 44.480 45.100 0.133 0.000 0.806 246 G HN 0.549 nan 8.290 nan 0.000 0.644 247 Q N 0.253 120.063 119.800 0.016 0.000 2.364 247 Q HA -0.084 4.276 4.340 0.034 0.000 0.209 247 Q C 2.661 178.619 176.000 -0.071 0.000 0.977 247 Q CA 1.768 57.568 55.803 -0.005 0.000 0.885 247 Q CB -0.141 28.561 28.738 -0.060 0.000 0.941 247 Q HN 1.011 nan 8.270 nan 0.000 0.464 248 G N -0.323 108.379 108.800 -0.164 0.000 2.450 248 G HA2 -0.251 3.729 3.960 0.034 0.000 0.220 248 G HA3 -0.251 3.729 3.960 0.034 0.000 0.220 248 G C 0.833 175.537 174.900 -0.326 0.000 1.130 248 G CA 0.411 45.360 45.100 -0.252 0.000 0.760 248 G HN 0.417 nan 8.290 nan 0.000 0.557 249 W N 0.378 121.490 121.300 -0.312 0.000 2.363 249 W HA 0.068 4.747 4.660 0.032 0.000 0.296 249 W C 2.641 178.826 176.519 -0.557 0.000 1.212 249 W CA 1.035 58.026 57.345 -0.590 0.000 1.260 249 W CB 0.094 28.851 29.460 -1.172 0.000 1.131 249 W HN 0.107 nan 8.180 nan 0.000 0.530 250 K N 0.523 120.854 120.400 -0.115 0.000 2.097 250 K HA -0.144 4.196 4.320 0.034 0.000 0.205 250 K C 1.840 178.482 176.600 0.070 0.000 1.050 250 K CA 1.121 57.465 56.287 0.095 0.000 0.938 250 K CB -0.791 31.818 32.500 0.181 0.000 0.718 250 K HN 0.066 nan 8.250 nan 0.000 0.442 251 L N 1.158 122.399 121.223 0.031 0.000 2.046 251 L HA -0.101 4.259 4.340 0.034 0.000 0.208 251 L C 2.088 178.997 176.870 0.065 0.000 1.077 251 L CA 1.902 56.777 54.840 0.059 0.000 0.747 251 L CB -0.535 41.575 42.059 0.086 0.000 0.896 251 L HN 0.160 nan 8.230 nan 0.000 0.432 252 K N -0.482 119.944 120.400 0.044 0.000 2.057 252 K HA -0.256 4.084 4.320 0.034 0.000 0.207 252 K C 2.322 178.990 176.600 0.113 0.000 1.049 252 K CA 1.761 58.102 56.287 0.090 0.000 0.931 252 K CB -0.163 32.385 32.500 0.081 0.000 0.714 252 K HN 0.294 nan 8.250 nan 0.000 0.440 253 K N 0.527 121.008 120.400 0.134 0.000 2.063 253 K HA -0.199 4.141 4.320 0.034 0.000 0.208 253 K C 1.414 178.022 176.600 0.012 0.000 1.048 253 K CA 2.068 58.401 56.287 0.077 0.000 0.928 253 K CB -0.052 32.563 32.500 0.192 0.000 0.713 253 K HN 0.128 nan 8.250 nan 0.000 0.442 254 D N 0.447 120.875 120.400 0.047 0.000 2.104 254 D HA -0.149 4.511 4.640 0.034 0.000 0.194 254 D C 2.072 178.385 176.300 0.023 0.000 0.994 254 D CA 1.202 55.223 54.000 0.036 0.000 0.830 254 D CB -0.101 40.731 40.800 0.052 0.000 0.959 254 D HN 0.257 nan 8.370 nan 0.000 0.452 255 R N 0.171 120.687 120.500 0.027 0.000 2.096 255 R HA -0.066 4.295 4.340 0.034 0.000 0.235 255 R C 2.372 178.672 176.300 -0.002 0.000 1.127 255 R CA 0.640 56.752 56.100 0.021 0.000 0.968 255 R CB -0.345 29.973 30.300 0.030 0.000 0.861 255 R HN 0.092 nan 8.270 nan 0.000 0.440 256 V N 0.702 120.584 119.914 -0.053 0.000 2.548 256 V HA -0.162 3.978 4.120 0.034 0.000 0.249 256 V C 2.303 178.359 176.094 -0.063 0.000 1.055 256 V CA 1.768 63.994 62.300 -0.125 0.000 1.065 256 V CB -0.332 31.231 31.823 -0.434 0.000 0.681 256 V HN 0.396 nan 8.190 nan 0.000 0.462 257 A N -0.693 122.092 122.820 -0.058 0.000 1.872 257 A HA -0.234 4.106 4.320 0.034 0.000 0.214 257 A C 2.089 179.712 177.584 0.065 0.000 1.187 257 A CA 1.612 53.633 52.037 -0.026 0.000 0.614 257 A CB -0.421 18.553 19.000 -0.043 0.000 0.826 257 A HN 0.522 nan 8.150 nan 0.000 0.442 258 Q N -1.109 118.720 119.800 0.049 0.000 2.369 258 Q HA 0.089 4.449 4.340 0.034 0.000 0.206 258 Q C 1.054 177.092 176.000 0.064 0.000 0.963 258 Q CA 0.611 56.449 55.803 0.059 0.000 0.894 258 Q CB 0.084 28.846 28.738 0.040 0.000 0.965 258 Q HN 0.443 nan 8.270 nan 0.000 0.475 259 L N -1.473 119.789 121.223 0.066 0.000 2.616 259 L HA 0.066 4.426 4.340 0.034 0.000 0.229 259 L C 1.233 178.149 176.870 0.077 0.000 1.110 259 L CA 0.573 55.445 54.840 0.053 0.000 0.884 259 L CB -0.661 41.418 42.059 0.033 0.000 1.115 259 L HN 0.266 nan 8.230 nan 0.000 0.481 260 Y N 1.761 122.049 120.300 -0.020 0.000 2.314 260 Y HA -0.237 4.333 4.550 0.034 0.000 0.293 260 Y C 2.258 178.155 175.900 -0.005 0.000 1.129 260 Y CA 1.948 60.039 58.100 -0.015 0.000 1.201 260 Y CB 0.217 38.663 38.460 -0.023 0.000 0.999 260 Y HN 0.290 nan 8.280 nan 0.000 0.541 261 K N -1.828 118.624 120.400 0.086 0.000 2.361 261 K HA 0.089 4.429 4.320 0.034 0.000 0.196 261 K C 1.441 178.019 176.600 -0.036 0.000 1.039 261 K CA 1.237 57.525 56.287 0.002 0.000 1.001 261 K CB -0.191 32.370 32.500 0.102 0.000 0.795 261 K HN 0.095 nan 8.250 nan 0.000 0.495 262 T N 1.469 116.012 114.554 -0.019 0.000 2.770 262 T HA 0.044 4.414 4.350 0.034 0.000 0.258 262 T C 0.942 175.613 174.700 -0.049 0.000 1.039 262 T CA 0.404 62.489 62.100 -0.024 0.000 1.143 262 T CB -0.056 68.809 68.868 -0.005 0.000 0.866 262 T HN 0.140 nan 8.240 nan 0.000 0.428 282 Q N 0.790 120.490 119.800 -0.167 0.000 2.246 282 Q HA 0.453 4.814 4.340 0.034 0.000 0.202 282 Q C 0.848 176.818 176.000 -0.050 0.000 0.883 282 Q CA 0.782 56.530 55.803 -0.091 0.000 0.952 282 Q CB 1.322 30.037 28.738 -0.039 0.000 1.078 282 Q HN 0.516 nan 8.270 nan 0.000 0.493 283 A N 0.355 123.127 122.820 -0.079 0.000 2.276 283 A HA 0.030 4.370 4.320 0.034 0.000 0.212 283 A C 1.552 179.140 177.584 0.006 0.000 1.230 283 A CA 0.726 52.779 52.037 0.026 0.000 0.844 283 A CB 0.003 19.085 19.000 0.136 0.000 0.860 283 A HN 0.159 nan 8.150 nan 0.000 0.486 284 T N -0.920 113.585 114.554 -0.081 0.000 3.129 284 T HA 0.162 4.532 4.350 0.034 0.000 0.267 284 T C 0.297 175.057 174.700 0.100 0.000 1.018 284 T CA -0.273 61.753 62.100 -0.123 0.000 0.903 284 T CB -0.343 68.391 68.868 -0.223 0.000 1.067 284 T HN 0.576 nan 8.240 nan 0.000 0.549 285 E N 1.393 121.670 120.200 0.128 0.000 2.331 285 E HA 0.248 4.618 4.350 0.034 0.000 0.272 285 E C -0.627 176.079 176.600 0.177 0.000 1.036 285 E CA -0.715 55.749 56.400 0.107 0.000 0.864 285 E CB 0.527 30.240 29.700 0.022 0.000 1.035 285 E HN 0.130 nan 8.360 nan 0.000 0.408 286 L N 4.291 125.507 121.223 -0.011 0.000 2.367 286 L HA 0.190 4.550 4.340 0.034 0.000 0.275 286 L C -0.482 176.296 176.870 -0.153 0.000 1.129 286 L CA -0.015 54.738 54.840 -0.146 0.000 0.839 286 L CB 1.146 42.907 42.059 -0.497 0.000 1.133 286 L HN 0.310 nan 8.230 nan 0.000 0.453 287 V N 3.031 122.987 119.914 0.070 0.000 2.588 287 V HA 0.878 5.018 4.120 0.034 0.000 0.304 287 V C -0.011 176.159 176.094 0.125 0.000 1.042 287 V CA -0.793 61.558 62.300 0.085 0.000 0.877 287 V CB 1.477 33.352 31.823 0.088 0.000 0.996 287 V HN 0.911 nan 8.190 nan 0.000 0.425 288 A N 3.926 126.686 122.820 -0.100 0.000 2.454 288 A HA 0.985 5.325 4.320 0.034 0.000 0.302 288 A C -1.807 175.378 177.584 -0.666 0.000 1.079 288 A CA -0.542 51.261 52.037 -0.389 0.000 0.731 288 A CB 1.670 20.264 19.000 -0.677 0.000 1.299 288 A HN 0.723 nan 8.150 nan 0.000 0.413 289 Y N -0.453 119.753 120.300 -0.158 0.000 2.581 289 Y HA 0.773 5.343 4.550 0.034 0.000 0.345 289 Y C -0.343 175.484 175.900 -0.122 0.000 1.036 289 Y CA -0.740 57.302 58.100 -0.098 0.000 1.042 289 Y CB 2.307 40.758 38.460 -0.014 0.000 1.289 289 Y HN 0.719 nan 8.280 nan 0.000 0.471 290 I N 0.604 121.223 120.570 0.083 0.000 2.752 290 I HA 0.850 5.040 4.170 0.034 0.000 0.295 290 I C -0.735 175.413 176.117 0.052 0.000 1.219 290 I CA -0.223 61.104 61.300 0.044 0.000 1.030 290 I CB 2.100 40.102 38.000 0.004 0.000 1.259 290 I HN 0.777 nan 8.210 nan 0.000 0.423 291 G N 5.227 114.062 108.800 0.059 0.000 2.687 291 G HA2 0.467 4.447 3.960 0.034 0.000 0.291 291 G HA3 0.467 4.447 3.960 0.034 0.000 0.291 291 G C -0.678 174.274 174.900 0.087 0.000 1.420 291 G CA -0.625 44.498 45.100 0.038 0.000 0.796 291 G HN 0.774 nan 8.290 nan 0.000 0.485 292 I N -2.117 118.490 120.570 0.062 0.000 3.805 292 I HA 0.530 4.720 4.170 0.034 0.000 0.337 292 I C 1.194 177.375 176.117 0.107 0.000 1.539 292 I CA 0.083 61.469 61.300 0.144 0.000 1.176 292 I CB 0.446 38.446 38.000 -0.000 0.000 1.248 292 I HN 1.041 nan 8.210 nan 0.000 0.437 293 G N 1.680 110.525 108.800 0.076 0.000 2.233 293 G HA2 -0.325 3.655 3.960 0.034 0.000 0.270 293 G HA3 -0.325 3.655 3.960 0.034 0.000 0.270 293 G C 0.187 175.101 174.900 0.023 0.000 1.011 293 G CA 0.660 45.794 45.100 0.057 0.000 0.762 293 G HN 0.754 nan 8.290 nan 0.000 0.511 294 S N -0.971 114.720 115.700 -0.014 0.000 2.454 294 S HA 0.558 5.048 4.470 0.034 0.000 0.306 294 S C 0.648 175.223 174.600 -0.042 0.000 1.100 294 S CA -0.012 58.165 58.200 -0.038 0.000 1.087 294 S CB 1.358 64.508 63.200 -0.082 0.000 1.019 294 S HN 0.087 nan 8.310 nan 0.000 0.480 295 D N 2.302 122.682 120.400 -0.033 0.000 2.363 295 D HA 0.072 4.733 4.640 0.034 0.000 0.226 295 D C 1.354 177.632 176.300 -0.036 0.000 1.020 295 D CA 0.895 54.877 54.000 -0.031 0.000 0.892 295 D CB 0.239 41.027 40.800 -0.021 0.000 0.900 295 D HN 0.678 nan 8.370 nan 0.000 0.531 296 T N -4.133 110.393 114.554 -0.048 0.000 3.145 296 T HA 0.249 4.619 4.350 0.034 0.000 0.281 296 T C 0.399 175.056 174.700 -0.071 0.000 1.003 296 T CA -0.584 61.487 62.100 -0.049 0.000 0.901 296 T CB 0.330 69.173 68.868 -0.041 0.000 1.112 296 T HN -0.089 nan 8.240 nan 0.000 0.535 297 S N 1.099 116.744 115.700 -0.091 0.000 2.473 297 S HA 0.422 4.912 4.470 0.034 0.000 0.307 297 S C -0.627 173.910 174.600 -0.105 0.000 1.094 297 S CA -0.581 57.535 58.200 -0.139 0.000 1.070 297 S CB 1.519 64.608 63.200 -0.185 0.000 1.019 297 S HN 0.492 nan 8.310 nan 0.000 0.480 298 E N 3.030 123.167 120.200 -0.104 0.000 2.344 298 E HA 0.130 4.501 4.350 0.034 0.000 0.270 298 E C -0.174 176.391 176.600 -0.058 0.000 1.021 298 E CA -0.227 56.137 56.400 -0.061 0.000 0.887 298 E CB 0.531 30.216 29.700 -0.026 0.000 0.997 298 E HN 0.509 nan 8.360 nan 0.000 0.429 299 R N 2.878 123.357 120.500 -0.036 0.000 2.491 299 R HA 0.078 4.438 4.340 0.034 0.000 0.283 299 R C -0.161 176.163 176.300 0.040 0.000 1.072 299 R CA 0.344 56.444 56.100 -0.001 0.000 1.048 299 R CB 0.696 30.984 30.300 -0.020 0.000 0.983 299 R HN 0.520 nan 8.270 nan 0.000 0.450 300 Q N 1.605 121.440 119.800 0.058 0.000 2.342 300 Q HA 0.169 4.529 4.340 0.034 0.000 0.267 300 Q C -0.887 175.161 176.000 0.081 0.000 1.038 300 Q CA -0.758 55.075 55.803 0.051 0.000 0.832 300 Q CB 2.604 31.329 28.738 -0.021 0.000 1.323 300 Q HN 0.448 nan 8.270 nan 0.000 0.448 301 Q N 1.958 121.790 119.800 0.053 0.000 2.332 301 Q HA 0.234 4.594 4.340 0.034 0.000 0.263 301 Q C -1.007 174.881 176.000 -0.187 0.000 0.979 301 Q CA -0.117 55.609 55.803 -0.127 0.000 0.885 301 Q CB 0.631 29.293 28.738 -0.126 0.000 1.218 301 Q HN 0.512 nan 8.270 nan 0.000 0.405 302 L N 2.767 123.815 121.223 -0.291 0.000 2.421 302 L HA 0.091 4.451 4.340 0.034 0.000 0.263 302 L C 1.199 177.892 176.870 -0.294 0.000 1.122 302 L CA -0.410 54.235 54.840 -0.325 0.000 0.804 302 L CB 0.697 42.482 42.059 -0.457 0.000 1.150 302 L HN 0.836 nan 8.230 nan 0.000 0.457 303 D N 1.285 121.490 120.400 -0.325 0.000 2.091 303 D HA -0.099 4.562 4.640 0.034 0.000 0.199 303 D C 0.553 176.817 176.300 -0.061 0.000 0.980 303 D CA 0.383 54.273 54.000 -0.183 0.000 0.831 303 D CB -0.164 40.528 40.800 -0.180 0.000 0.987 303 D HN 0.264 nan 8.370 nan 0.000 0.460 320 N N 0.408 119.136 118.700 0.046 0.000 2.571 320 N HA 0.057 4.817 4.740 0.034 0.000 0.189 320 N C 0.633 176.227 175.510 0.139 0.000 1.154 320 N CA 0.354 53.452 53.050 0.081 0.000 0.907 320 N CB 0.197 38.717 38.487 0.055 0.000 0.977 320 N HN 0.392 nan 8.380 nan 0.000 0.449 321 I N 2.004 122.651 120.570 0.128 0.000 2.576 321 I HA -0.144 4.046 4.170 0.034 0.000 0.288 321 I C 1.375 177.603 176.117 0.186 0.000 1.126 321 I CA -0.108 61.299 61.300 0.179 0.000 1.362 321 I CB 0.152 38.257 38.000 0.176 0.000 1.419 321 I HN -0.010 nan 8.210 nan 0.000 0.533 322 Y N 5.844 126.191 120.300 0.079 0.000 2.206 322 Y HA 0.000 4.570 4.550 0.033 0.000 0.292 322 Y C 0.816 176.720 175.900 0.006 0.000 1.123 322 Y CA 1.217 59.341 58.100 0.040 0.000 1.142 322 Y CB 0.406 38.881 38.460 0.025 0.000 1.006 322 Y HN 0.528 nan 8.280 nan 0.000 0.518 323 D N -2.633 117.790 120.400 0.037 0.000 2.639 323 D HA 0.183 4.844 4.640 0.034 0.000 0.271 323 D C -2.296 174.092 176.300 0.147 0.000 1.254 323 D CA -0.468 53.551 54.000 0.031 0.000 0.810 323 D CB 1.617 42.419 40.800 0.004 0.000 1.351 323 D HN -0.058 nan 8.370 nan 0.000 0.427 324 Y N 1.084 121.378 120.300 -0.011 0.000 2.441 324 Y HA 0.516 5.089 4.550 0.038 0.000 0.334 324 Y C -1.198 174.512 175.900 -0.317 0.000 1.061 324 Y CA -0.946 56.987 58.100 -0.279 0.000 1.032 324 Y CB 0.853 39.066 38.460 -0.411 0.000 1.266 324 Y HN 0.697 nan 8.280 nan 0.000 0.441 325 C N 3.078 121.666 119.300 -1.186 0.000 2.994 325 C HA 1.056 5.536 4.460 0.034 0.000 0.304 325 C C -0.807 173.542 174.990 -1.069 0.000 1.273 325 C CA -0.356 57.964 59.018 -1.163 0.000 1.537 325 C CB 1.020 27.936 27.740 -1.373 0.000 2.001 325 C HN 1.321 nan 8.230 nan 0.000 0.471 326 A N 0.867 123.277 122.820 -0.684 0.000 2.475 326 A HA 0.935 5.275 4.320 0.034 0.000 0.301 326 A C -0.446 177.006 177.584 -0.219 0.000 1.059 326 A CA 0.052 51.866 52.037 -0.373 0.000 0.710 326 A CB 1.302 20.174 19.000 -0.214 0.000 1.288 326 A HN 2.448 nan 8.150 nan 0.000 0.408 327 A N 1.495 124.250 122.820 -0.109 0.000 2.322 327 A HA 0.559 4.899 4.320 0.034 0.000 0.327 327 A C 0.369 177.903 177.584 -0.084 0.000 1.394 327 A CA -0.463 51.516 52.037 -0.097 0.000 0.921 327 A CB 0.046 19.018 19.000 -0.046 0.000 1.153 327 A HN 0.782 nan 8.150 nan 0.000 0.523 328 K N 0.807 121.113 120.400 -0.156 0.000 2.379 328 K HA 0.023 4.363 4.320 0.034 0.000 0.194 328 K C 0.662 176.980 176.600 -0.469 0.000 1.031 328 K CA 1.214 57.383 56.287 -0.198 0.000 1.037 328 K CB 0.428 32.831 32.500 -0.162 0.000 0.824 328 K HN 0.735 nan 8.250 nan 0.000 0.516 329 T N -1.499 112.721 114.554 -0.557 0.000 3.415 329 T HA 0.360 4.730 4.350 0.034 0.000 0.282 329 T C -0.040 174.431 174.700 -0.381 0.000 1.007 329 T CA -0.568 60.896 62.100 -1.061 0.000 0.958 329 T CB -0.239 68.070 68.868 -0.932 0.000 1.171 329 T HN -0.125 nan 8.240 nan 0.000 0.500 330 L N 2.787 123.842 121.223 -0.280 0.000 2.350 330 L HA 0.695 5.055 4.340 0.034 0.000 0.275 330 L C -0.274 176.194 176.870 -0.670 0.000 1.099 330 L CA -1.289 53.290 54.840 -0.436 0.000 0.808 330 L CB 0.763 42.516 42.059 -0.511 0.000 1.149 330 L HN 0.573 nan 8.230 nan 0.000 0.442 331 Y N 1.392 121.199 120.300 -0.821 0.000 2.638 331 Y HA 0.722 5.292 4.550 0.033 0.000 0.335 331 Y C -1.372 174.332 175.900 -0.328 0.000 1.155 331 Y CA -1.307 56.439 58.100 -0.589 0.000 1.046 331 Y CB 1.536 39.900 38.460 -0.160 0.000 1.303 331 Y HN 0.384 nan 8.280 nan 0.000 0.460 332 I N 2.345 122.889 120.570 -0.043 0.000 2.499 332 I HA 0.535 4.725 4.170 0.034 0.000 0.288 332 I C -0.980 175.100 176.117 -0.062 0.000 1.048 332 I CA -0.473 60.724 61.300 -0.171 0.000 1.062 332 I CB 1.827 39.683 38.000 -0.240 0.000 1.238 332 I HN 0.851 nan 8.210 nan 0.000 0.426 333 S N 4.951 120.599 115.700 -0.087 0.000 2.603 333 S HA 0.080 4.570 4.470 0.034 0.000 0.268 333 S C 0.902 175.420 174.600 -0.137 0.000 1.317 333 S CA -0.501 57.666 58.200 -0.054 0.000 1.012 333 S CB 0.963 64.160 63.200 -0.005 0.000 0.926 333 S HN 0.785 nan 8.310 nan 0.000 0.539 334 D N 1.190 121.474 120.400 -0.193 0.000 2.309 334 D HA -0.133 4.527 4.640 0.034 0.000 0.212 334 D C 1.619 177.875 176.300 -0.073 0.000 0.968 334 D CA 1.166 55.048 54.000 -0.197 0.000 0.882 334 D CB -0.474 40.188 40.800 -0.231 0.000 0.918 334 D HN 0.495 nan 8.370 nan 0.000 0.503 335 S N -0.528 115.143 115.700 -0.048 0.000 2.474 335 S HA -0.151 4.340 4.470 0.034 0.000 0.235 335 S C 0.840 175.417 174.600 -0.039 0.000 0.997 335 S CA 0.249 58.434 58.200 -0.025 0.000 0.949 335 S CB -0.249 62.943 63.200 -0.014 0.000 0.766 335 S HN 0.159 nan 8.310 nan 0.000 0.517 336 D N 1.744 122.103 120.400 -0.067 0.000 2.365 336 D HA 0.176 4.836 4.640 0.034 0.000 0.237 336 D C 0.190 176.452 176.300 -0.063 0.000 1.190 336 D CA -0.206 53.749 54.000 -0.075 0.000 0.867 336 D CB 0.728 41.453 40.800 -0.125 0.000 1.050 336 D HN 0.013 nan 8.370 nan 0.000 0.491 337 K N 2.984 123.363 120.400 -0.035 0.000 2.458 337 K HA 0.096 4.437 4.320 0.034 0.000 0.194 337 K C 0.576 177.168 176.600 -0.015 0.000 1.024 337 K CA -0.112 56.162 56.287 -0.022 0.000 1.108 337 K CB 0.219 32.714 32.500 -0.008 0.000 0.846 337 K HN 0.327 nan 8.250 nan 0.000 0.518 338 R N 0.697 121.192 120.500 -0.010 0.000 2.490 338 R HA 0.104 4.464 4.340 0.034 0.000 0.280 338 R C 1.029 177.324 176.300 -0.009 0.000 1.077 338 R CA -0.078 56.035 56.100 0.022 0.000 1.065 338 R CB 0.625 30.966 30.300 0.069 0.000 1.003 338 R HN -0.155 nan 8.270 nan 0.000 0.470 339 K N 1.283 121.660 120.400 -0.039 0.000 2.155 339 K HA -0.034 4.306 4.320 0.034 0.000 0.203 339 K C -0.246 176.060 176.600 -0.489 0.000 1.052 339 K CA 1.247 57.381 56.287 -0.255 0.000 0.948 339 K CB 0.197 32.535 32.500 -0.269 0.000 0.728 339 K HN 0.392 nan 8.250 nan 0.000 0.448 340 Y N -0.975 119.343 120.300 0.031 0.000 2.545 340 Y HA 0.430 5.000 4.550 0.033 0.000 0.348 340 Y C -0.359 175.632 175.900 0.150 0.000 1.002 340 Y CA -1.701 56.403 58.100 0.007 0.000 1.039 340 Y CB 1.606 40.019 38.460 -0.079 0.000 1.271 340 Y HN -0.102 nan 8.280 nan 0.000 0.467 341 F N -0.934 119.071 119.950 0.091 0.000 2.715 341 F HA 0.868 5.415 4.527 0.034 0.000 0.318 341 F C -1.690 174.130 175.800 0.032 0.000 1.141 341 F CA -1.130 56.899 58.000 0.048 0.000 0.950 341 F CB 1.696 40.706 39.000 0.016 0.000 1.374 341 F HN 0.426 nan 8.300 nan 0.000 0.477 342 D N 0.108 120.531 120.400 0.037 0.000 2.592 342 D HA 0.615 5.275 4.640 0.034 0.000 0.263 342 D C -1.510 174.853 176.300 0.104 0.000 1.132 342 D CA -0.632 53.308 54.000 -0.101 0.000 0.996 342 D CB 1.705 42.477 40.800 -0.047 0.000 1.442 342 D HN 0.730 nan 8.370 nan 0.000 0.486 343 L N 0.052 121.291 121.223 0.028 0.000 2.325 343 L HA 0.515 4.875 4.340 0.034 0.000 0.278 343 L C -0.421 176.510 176.870 0.102 0.000 1.023 343 L CA -0.959 53.952 54.840 0.118 0.000 0.811 343 L CB 1.303 43.424 42.059 0.103 0.000 1.249 343 L HN 0.385 nan 8.230 nan 0.000 0.431 344 N N 1.919 120.681 118.700 0.104 0.000 2.446 344 N HA 0.569 5.329 4.740 0.034 0.000 0.265 344 N C -1.014 174.553 175.510 0.096 0.000 0.975 344 N CA -0.277 52.826 53.050 0.089 0.000 0.928 344 N CB 1.699 40.216 38.487 0.050 0.000 1.160 344 N HN 0.693 nan 8.380 nan 0.000 0.495 345 A N 3.210 126.116 122.820 0.142 0.000 2.260 345 A HA 0.425 4.765 4.320 0.034 0.000 0.314 345 A C -0.361 177.296 177.584 0.121 0.000 1.257 345 A CA -0.569 51.527 52.037 0.097 0.000 0.871 345 A CB 0.473 19.593 19.000 0.199 0.000 1.166 345 A HN 0.712 nan 8.150 nan 0.000 0.522 346 Q N 1.887 121.685 119.800 -0.003 0.000 2.316 346 Q HA 0.636 4.996 4.340 0.034 0.000 0.264 346 Q C -1.863 174.090 176.000 -0.077 0.000 0.987 346 Q CA -0.339 55.483 55.803 0.030 0.000 0.852 346 Q CB 1.021 29.830 28.738 0.118 0.000 1.287 346 Q HN 0.645 nan 8.270 nan 0.000 0.448 347 F N 3.063 123.019 119.950 0.010 0.000 2.495 347 F HA 0.594 5.141 4.527 0.033 0.000 0.327 347 F C -0.712 174.932 175.800 -0.261 0.000 1.103 347 F CA -0.429 57.604 58.000 0.054 0.000 0.949 347 F CB 1.224 40.314 39.000 0.150 0.000 1.142 347 F HN 0.461 nan 8.300 nan 0.000 0.457 348 F N 0.738 120.811 119.950 0.205 0.000 2.613 348 F HA 0.474 5.021 4.527 0.033 0.000 0.314 348 F C -0.941 174.868 175.800 0.015 0.000 1.075 348 F CA -1.411 56.661 58.000 0.120 0.000 0.945 348 F CB 1.455 40.561 39.000 0.177 0.000 1.310 348 F HN 0.274 nan 8.300 nan 0.000 0.467 349 Y N -0.077 120.448 120.300 0.376 0.000 2.320 349 Y HA 0.341 4.911 4.550 0.033 0.000 0.324 349 Y C 1.425 177.456 175.900 0.217 0.000 1.190 349 Y CA -0.227 58.022 58.100 0.248 0.000 1.215 349 Y CB 1.580 40.161 38.460 0.202 0.000 1.221 349 Y HN 0.814 nan 8.280 nan 0.000 0.486 350 G N 0.388 109.389 108.800 0.334 0.000 2.549 350 G HA2 -0.317 3.663 3.960 0.034 0.000 0.222 350 G HA3 -0.317 3.663 3.960 0.034 0.000 0.222 350 G C 1.351 176.359 174.900 0.180 0.000 1.100 350 G CA 1.297 46.516 45.100 0.199 0.000 0.739 350 G HN 0.913 nan 8.290 nan 0.000 0.577 351 C N -1.896 117.538 119.300 0.224 0.000 2.562 351 C HA 0.595 5.075 4.460 0.034 0.000 0.266 351 C C 2.224 177.322 174.990 0.180 0.000 1.382 351 C CA 0.070 59.202 59.018 0.190 0.000 1.742 351 C CB -0.549 27.313 27.740 0.204 0.000 1.812 351 C HN 1.139 nan 8.230 nan 0.000 0.559 352 G N 0.440 109.376 108.800 0.226 0.000 2.253 352 G HA2 -0.230 3.750 3.960 0.034 0.000 0.209 352 G HA3 -0.230 3.750 3.960 0.034 0.000 0.209 352 G C 0.050 175.158 174.900 0.346 0.000 0.997 352 G CA 0.154 45.383 45.100 0.214 0.000 0.640 352 G HN 0.759 nan 8.290 nan 0.000 0.496 353 M N 2.592 122.395 119.600 0.339 0.000 2.327 353 M HA 0.433 4.934 4.480 0.034 0.000 0.353 353 M C 0.357 176.869 176.300 0.353 0.000 1.539 353 M CA 0.388 55.885 55.300 0.329 0.000 1.039 353 M CB 0.337 33.140 32.600 0.338 0.000 1.967 353 M HN 0.281 nan 8.290 nan 0.000 0.459 354 E N 4.744 125.068 120.200 0.205 0.000 2.259 354 E HA 0.200 4.570 4.350 0.034 0.000 0.281 354 E C 0.045 176.580 176.600 -0.110 0.000 1.027 354 E CA -0.301 56.038 56.400 -0.101 0.000 0.838 354 E CB 0.721 30.315 29.700 -0.176 0.000 1.066 354 E HN 0.949 nan 8.360 nan 0.000 0.401 355 I N 2.890 123.355 120.570 -0.175 0.000 2.364 355 I HA 0.240 4.431 4.170 0.034 0.000 0.241 355 I C 1.200 177.247 176.117 -0.116 0.000 1.082 355 I CA 0.778 62.047 61.300 -0.051 0.000 1.401 355 I CB 0.100 38.151 38.000 0.085 0.000 1.126 355 I HN 0.673 nan 8.210 nan 0.000 0.429 356 G N -0.526 108.171 108.800 -0.170 0.000 2.341 356 G HA2 0.391 4.371 3.960 0.034 0.000 0.293 356 G HA3 0.391 4.371 3.960 0.034 0.000 0.293 356 G C -1.285 173.306 174.900 -0.516 0.000 1.298 356 G CA -0.262 44.577 45.100 -0.435 0.000 0.868 356 G HN 0.330 nan 8.290 nan 0.000 0.540 357 G N -1.065 107.301 108.800 -0.723 0.000 2.415 357 G HA2 0.737 4.717 3.960 0.034 0.000 0.327 357 G HA3 0.737 4.717 3.960 0.034 0.000 0.327 357 G C -1.300 173.091 174.900 -0.848 0.000 1.182 357 G CA -0.583 44.217 45.100 -0.501 0.000 0.924 357 G HN 0.558 nan 8.290 nan 0.000 0.470 358 F N 1.395 121.308 119.950 -0.062 0.000 2.547 358 F HA 0.469 5.018 4.527 0.035 0.000 0.316 358 F C 0.354 176.141 175.800 -0.022 0.000 1.121 358 F CA -1.049 56.814 58.000 -0.229 0.000 0.911 358 F CB 2.492 41.365 39.000 -0.212 0.000 1.179 358 F HN 0.481 nan 8.300 nan 0.000 0.443 359 V N 0.360 120.370 119.914 0.160 0.000 2.617 359 V HA 0.773 4.913 4.120 0.034 0.000 0.298 359 V C 0.209 176.487 176.094 0.306 0.000 1.048 359 V CA -0.659 61.764 62.300 0.205 0.000 0.964 359 V CB 1.260 33.160 31.823 0.127 0.000 1.004 359 V HN 0.853 nan 8.190 nan 0.000 0.466 360 S N 3.575 119.374 115.700 0.165 0.000 2.641 360 S HA 0.367 4.857 4.470 0.034 0.000 0.261 360 S C 0.213 174.888 174.600 0.125 0.000 1.257 360 S CA -0.574 57.694 58.200 0.115 0.000 0.983 360 S CB 0.475 63.513 63.200 -0.270 0.000 0.990 360 S HN 0.897 nan 8.310 nan 0.000 0.572 361 Q N 0.166 120.126 119.800 0.266 0.000 2.500 361 Q HA 0.310 4.670 4.340 0.034 0.000 0.215 361 Q C -0.002 176.052 176.000 0.090 0.000 1.062 361 Q CA -0.181 55.740 55.803 0.197 0.000 0.996 361 Q CB 0.148 29.028 28.738 0.236 0.000 1.239 361 Q HN 0.639 nan 8.270 nan 0.000 0.578 362 R N 0.201 120.752 120.500 0.084 0.000 2.539 362 R HA 0.354 4.715 4.340 0.034 0.000 0.275 362 R C -0.491 175.832 176.300 0.039 0.000 1.077 362 R CA 0.206 56.314 56.100 0.014 0.000 1.097 362 R CB 0.246 30.567 30.300 0.034 0.000 1.018 362 R HN 0.468 nan 8.270 nan 0.000 0.483 363 I N 2.922 123.347 120.570 -0.242 0.000 2.436 363 I HA 0.307 4.497 4.170 0.034 0.000 0.289 363 I C -0.186 175.737 176.117 -0.323 0.000 1.010 363 I CA -0.895 60.181 61.300 -0.373 0.000 1.098 363 I CB 1.985 39.392 38.000 -0.987 0.000 1.266 363 I HN 0.412 nan 8.210 nan 0.000 0.434 364 K N 5.547 125.781 120.400 -0.277 0.000 2.201 364 K HA 0.474 4.814 4.320 0.034 0.000 0.278 364 K C -0.911 175.549 176.600 -0.233 0.000 1.027 364 K CA -0.497 55.511 56.287 -0.464 0.000 0.909 364 K CB 1.391 33.411 32.500 -0.800 0.000 1.062 364 K HN 0.407 nan 8.250 nan 0.000 0.465 365 V N 6.790 126.589 119.914 -0.192 0.000 2.508 365 V HA 0.178 4.318 4.120 0.034 0.000 0.281 365 V C 0.343 176.382 176.094 -0.092 0.000 1.041 365 V CA -0.345 61.931 62.300 -0.040 0.000 1.016 365 V CB 0.173 31.984 31.823 -0.020 0.000 0.984 365 V HN 0.674 nan 8.190 nan 0.000 0.478 366 I N 2.217 122.771 120.570 -0.026 0.000 2.693 366 I HA 0.595 4.785 4.170 0.034 0.000 0.303 366 I C 1.099 177.233 176.117 0.028 0.000 1.025 366 I CA -0.391 60.903 61.300 -0.010 0.000 1.086 366 I CB 2.272 40.277 38.000 0.009 0.000 1.268 366 I HN 0.515 nan 8.210 nan 0.000 0.440 367 S N 2.163 117.896 115.700 0.055 0.000 2.414 367 S HA 0.239 4.729 4.470 0.034 0.000 0.227 367 S C 0.593 175.281 174.600 0.146 0.000 1.022 367 S CA 0.448 58.725 58.200 0.128 0.000 0.958 367 S CB -0.144 63.150 63.200 0.156 0.000 0.797 367 S HN 0.769 nan 8.310 nan 0.000 0.493 368 K N 0.235 120.697 120.400 0.104 0.000 2.660 368 K HA 0.365 4.705 4.320 0.034 0.000 0.285 368 K C -3.332 173.321 176.600 0.088 0.000 0.997 368 K CA -1.666 54.683 56.287 0.103 0.000 0.861 368 K CB 1.234 33.791 32.500 0.095 0.000 1.469 368 K HN -0.082 nan 8.250 nan 0.000 0.395 369 P HA -0.023 nan 4.420 nan 0.000 0.265 369 P C -0.693 176.675 177.300 0.113 0.000 1.187 369 P CA 0.028 63.191 63.100 0.105 0.000 0.766 369 P CB 0.704 32.504 31.700 0.166 0.000 0.820 370 S N 1.964 117.719 115.700 0.091 0.000 2.562 370 S HA 0.143 4.633 4.470 0.034 0.000 0.281 370 S C 0.120 174.846 174.600 0.211 0.000 1.333 370 S CA -0.350 57.914 58.200 0.106 0.000 1.052 370 S CB -0.119 63.110 63.200 0.049 0.000 0.884 370 S HN 0.332 nan 8.310 nan 0.000 0.506 371 K N 3.070 123.548 120.400 0.131 0.000 3.122 371 K HA 0.332 4.672 4.320 0.034 0.000 0.193 371 K C -0.281 176.364 176.600 0.075 0.000 1.141 371 K CA -0.748 55.604 56.287 0.108 0.000 0.975 371 K CB 0.591 33.123 32.500 0.054 0.000 1.173 371 K HN 0.233 nan 8.250 nan 0.000 0.546 372 K N 1.675 122.127 120.400 0.086 0.000 2.126 372 K HA 0.242 4.582 4.320 0.034 0.000 0.257 372 K C -0.362 176.278 176.600 0.065 0.000 1.007 372 K CA -0.210 56.111 56.287 0.057 0.000 0.928 372 K CB 0.780 33.303 32.500 0.038 0.000 1.013 372 K HN 0.049 nan 8.250 nan 0.000 0.473 380 D N 3.647 124.070 120.400 0.038 0.000 2.359 380 D HA 0.278 4.938 4.640 0.034 0.000 0.230 380 D C 1.092 177.418 176.300 0.045 0.000 1.118 380 D CA -0.497 53.545 54.000 0.072 0.000 0.844 380 D CB 0.865 41.753 40.800 0.146 0.000 1.059 380 D HN 0.485 nan 8.370 nan 0.000 0.493 381 C N 3.090 122.388 119.300 -0.003 0.000 2.495 381 C HA -0.042 4.438 4.460 0.034 0.000 0.275 381 C C 2.351 177.361 174.990 0.034 0.000 1.392 381 C CA 0.355 59.317 59.018 -0.093 0.000 1.766 381 C CB -0.561 26.997 27.740 -0.303 0.000 1.933 381 C HN 0.763 nan 8.230 nan 0.000 0.519 382 K N -0.283 120.162 120.400 0.075 0.000 2.209 382 K HA -0.168 4.173 4.320 0.034 0.000 0.204 382 K C 1.205 177.703 176.600 -0.170 0.000 1.048 382 K CA 1.890 58.169 56.287 -0.013 0.000 0.940 382 K CB -0.383 32.083 32.500 -0.058 0.000 0.729 382 K HN 0.539 nan 8.250 nan 0.000 0.451 383 Y N 0.363 120.703 120.300 0.066 0.000 2.558 383 Y HA 0.234 4.804 4.550 0.034 0.000 0.273 383 Y C 1.964 177.876 175.900 0.020 0.000 1.100 383 Y CA -0.103 58.032 58.100 0.059 0.000 1.276 383 Y CB 0.541 39.054 38.460 0.089 0.000 1.196 383 Y HN -0.141 nan 8.280 nan 0.000 0.527 384 L N -1.489 119.810 121.223 0.125 0.000 2.298 384 L HA 0.045 4.405 4.340 0.034 0.000 0.209 384 L C 0.540 177.376 176.870 -0.056 0.000 1.084 384 L CA 0.136 54.988 54.840 0.021 0.000 0.816 384 L CB -0.113 41.941 42.059 -0.009 0.000 0.967 384 L HN 0.161 nan 8.230 nan 0.000 0.460 385 C N -0.030 119.222 119.300 -0.080 0.000 2.352 385 C HA 0.464 4.944 4.460 0.034 0.000 0.387 385 C C 0.455 175.489 174.990 0.073 0.000 1.294 385 C CA -0.658 58.298 59.018 -0.104 0.000 2.137 385 C CB 1.369 28.878 27.740 -0.385 0.000 2.146 385 C HN 0.097 nan 8.230 nan 0.000 0.559 386 I N 1.864 122.514 120.570 0.134 0.000 2.420 386 I HA 0.390 4.580 4.170 0.034 0.000 0.282 386 I C 0.321 176.554 176.117 0.193 0.000 1.019 386 I CA 0.032 61.410 61.300 0.129 0.000 1.130 386 I CB 0.688 38.715 38.000 0.044 0.000 1.262 386 I HN 0.724 nan 8.210 nan 0.000 0.454 387 A N 4.447 127.332 122.820 0.108 0.000 2.354 387 A HA 0.376 4.716 4.320 0.034 0.000 0.269 387 A C 0.465 178.002 177.584 -0.078 0.000 1.109 387 A CA -0.157 51.800 52.037 -0.132 0.000 0.800 387 A CB 0.774 19.608 19.000 -0.277 0.000 1.045 387 A HN 0.677 nan 8.150 nan 0.000 0.489 388 S N 1.177 116.827 115.700 -0.084 0.000 2.546 388 S HA 0.397 4.888 4.470 0.034 0.000 0.290 388 S C 1.445 176.024 174.600 -0.036 0.000 1.290 388 S CA 1.243 59.433 58.200 -0.017 0.000 1.069 388 S CB -0.193 63.027 63.200 0.033 0.000 0.846 388 S HN 2.409 nan 8.310 nan 0.000 0.495 389 G N 3.041 111.782 108.800 -0.097 0.000 2.213 389 G HA2 -0.229 3.751 3.960 0.034 0.000 0.226 389 G HA3 -0.229 3.751 3.960 0.034 0.000 0.226 389 G C 0.271 175.107 174.900 -0.107 0.000 0.992 389 G CA 0.374 45.410 45.100 -0.106 0.000 0.632 389 G HN 1.355 nan 8.290 nan 0.000 0.511 390 T N -1.136 113.368 114.554 -0.084 0.000 2.897 390 T HA 0.709 5.079 4.350 0.034 0.000 0.278 390 T C 0.039 174.727 174.700 -0.019 0.000 0.981 390 T CA -0.473 61.602 62.100 -0.041 0.000 0.973 390 T CB 2.031 70.885 68.868 -0.023 0.000 1.092 390 T HN 0.306 nan 8.240 nan 0.000 0.543 391 K N 0.557 120.972 120.400 0.026 0.000 2.123 391 K HA 0.669 5.010 4.320 0.034 0.000 0.259 391 K C -0.570 176.107 176.600 0.128 0.000 0.960 391 K CA -0.915 55.420 56.287 0.081 0.000 0.872 391 K CB 1.901 34.456 32.500 0.093 0.000 1.079 391 K HN 0.671 nan 8.250 nan 0.000 0.440 392 V N -2.282 117.750 119.914 0.197 0.000 3.049 392 V HA 0.829 4.969 4.120 0.034 0.000 0.309 392 V C -0.968 175.344 176.094 0.363 0.000 1.148 392 V CA -1.130 61.312 62.300 0.236 0.000 0.990 392 V CB 1.701 33.644 31.823 0.200 0.000 1.039 392 V HN 0.862 nan 8.190 nan 0.000 0.430 393 A N 3.553 126.582 122.820 0.348 0.000 2.325 393 A HA 0.953 5.293 4.320 0.034 0.000 0.333 393 A C -0.825 177.007 177.584 0.412 0.000 1.155 393 A CA -0.778 51.532 52.037 0.454 0.000 0.814 393 A CB 1.207 20.363 19.000 0.259 0.000 1.206 393 A HN 1.060 nan 8.150 nan 0.000 0.482 394 L N 2.282 123.786 121.223 0.468 0.000 2.376 394 L HA 0.639 4.999 4.340 0.034 0.000 0.275 394 L C -0.994 176.241 176.870 0.608 0.000 0.987 394 L CA -0.381 54.674 54.840 0.358 0.000 0.828 394 L CB 1.515 43.580 42.059 0.010 0.000 1.249 394 L HN 0.799 nan 8.230 nan 0.000 0.409 395 F N 0.746 120.986 119.950 0.483 0.000 2.577 395 F HA 0.669 5.215 4.527 0.032 0.000 0.318 395 F C -0.627 175.291 175.800 0.198 0.000 1.065 395 F CA -1.098 57.089 58.000 0.311 0.000 0.929 395 F CB 1.469 40.428 39.000 -0.070 0.000 1.237 395 F HN 0.296 nan 8.300 nan 0.000 0.468 396 N N 1.647 120.446 118.700 0.164 0.000 2.400 396 N HA 0.517 5.277 4.740 0.034 0.000 0.288 396 N C -1.570 173.931 175.510 -0.015 0.000 1.024 396 N CA -0.638 52.303 53.050 -0.181 0.000 0.894 396 N CB 1.429 39.591 38.487 -0.543 0.000 1.173 396 N HN 0.839 nan 8.380 nan 0.000 0.487 397 R N 3.465 123.957 120.500 -0.013 0.000 2.621 397 R HA 0.454 4.815 4.340 0.034 0.000 0.284 397 R C -1.735 174.539 176.300 -0.043 0.000 0.998 397 R CA -0.700 55.409 56.100 0.014 0.000 0.895 397 R CB 0.694 31.074 30.300 0.133 0.000 1.195 397 R HN 0.384 nan 8.270 nan 0.000 0.450 398 L N 4.778 125.971 121.223 -0.049 0.000 2.295 398 L HA 0.467 4.827 4.340 0.034 0.000 0.285 398 L C 0.254 177.102 176.870 -0.036 0.000 1.035 398 L CA -0.221 54.582 54.840 -0.061 0.000 0.806 398 L CB 1.352 43.367 42.059 -0.073 0.000 1.214 398 L HN 0.673 nan 8.230 nan 0.000 0.426 399 R N 2.067 122.545 120.500 -0.038 0.000 3.266 399 R HA -0.226 4.134 4.340 0.034 0.000 0.245 399 R C 0.416 176.708 176.300 -0.012 0.000 0.941 399 R CA 0.754 56.839 56.100 -0.026 0.000 0.638 399 R CB -2.594 27.690 30.300 -0.028 0.000 1.019 399 R HN 0.731 nan 8.270 nan 0.000 0.462 400 S N -1.554 114.145 115.700 -0.002 0.000 3.587 400 S HA -0.173 4.317 4.470 0.034 0.000 0.337 400 S C 0.096 174.701 174.600 0.009 0.000 1.119 400 S CA 1.268 59.474 58.200 0.010 0.000 0.976 400 S CB -0.536 62.666 63.200 0.002 0.000 0.922 400 S HN 0.495 nan 8.310 nan 0.000 0.503 401 Q N 0.387 120.193 119.800 0.009 0.000 2.372 401 Q HA 0.365 4.725 4.340 0.034 0.000 0.259 401 Q C 1.166 177.179 176.000 0.021 0.000 0.993 401 Q CA -0.097 55.712 55.803 0.010 0.000 0.854 401 Q CB 1.446 30.186 28.738 0.003 0.000 1.231 401 Q HN 0.355 nan 8.270 nan 0.000 0.462 402 T N 1.412 115.987 114.554 0.034 0.000 2.699 402 T HA -0.150 4.220 4.350 0.034 0.000 0.268 402 T C 1.608 176.335 174.700 0.046 0.000 1.036 402 T CA 1.802 63.936 62.100 0.056 0.000 1.147 402 T CB 0.192 69.124 68.868 0.106 0.000 0.862 402 T HN 0.387 nan 8.240 nan 0.000 0.446 403 V N 1.771 121.709 119.914 0.041 0.000 2.568 403 V HA -0.106 4.034 4.120 0.034 0.000 0.253 403 V C 2.462 178.570 176.094 0.023 0.000 1.072 403 V CA 2.457 64.778 62.300 0.035 0.000 1.084 403 V CB -0.634 31.208 31.823 0.032 0.000 0.676 403 V HN 0.798 nan 8.190 nan 0.000 0.469 404 S N -1.333 114.373 115.700 0.010 0.000 2.603 404 S HA 0.026 4.516 4.470 0.034 0.000 0.220 404 S C 0.856 175.438 174.600 -0.030 0.000 0.967 404 S CA 0.392 58.589 58.200 -0.006 0.000 0.920 404 S CB -0.685 62.505 63.200 -0.016 0.000 0.773 404 S HN 0.584 nan 8.310 nan 0.000 0.529 405 T N 4.335 118.861 114.554 -0.046 0.000 2.817 405 T HA 0.320 4.690 4.350 0.034 0.000 0.295 405 T C -0.095 174.477 174.700 -0.214 0.000 0.958 405 T CA -0.116 61.892 62.100 -0.153 0.000 1.157 405 T CB 0.193 68.920 68.868 -0.234 0.000 0.898 405 T HN 0.203 nan 8.240 nan 0.000 0.536 406 R N 2.335 122.688 120.500 -0.245 0.000 2.686 406 R HA 0.402 4.762 4.340 0.034 0.000 0.286 406 R C -1.342 174.869 176.300 -0.149 0.000 0.969 406 R CA -0.793 55.226 56.100 -0.135 0.000 0.898 406 R CB 1.392 31.694 30.300 0.004 0.000 1.183 406 R HN 0.626 nan 8.270 nan 0.000 0.456 407 Y N 1.338 121.816 120.300 0.297 0.000 2.335 407 Y HA 0.307 4.876 4.550 0.031 0.000 0.338 407 Y C 0.550 176.713 175.900 0.437 0.000 0.977 407 Y CA -1.095 57.259 58.100 0.424 0.000 1.114 407 Y CB 1.483 40.188 38.460 0.409 0.000 1.182 407 Y HN 0.379 nan 8.280 nan 0.000 0.463 408 L N 5.319 126.914 121.223 0.620 0.000 2.540 408 L HA 0.080 4.440 4.340 0.034 0.000 0.276 408 L C -0.365 176.930 176.870 0.709 0.000 1.212 408 L CA 0.890 56.014 54.840 0.472 0.000 0.893 408 L CB -0.293 41.804 42.059 0.063 0.000 1.138 408 L HN 0.743 nan 8.230 nan 0.000 0.491 409 H N 3.899 123.252 119.070 0.471 0.000 3.086 409 H HA 0.394 4.977 4.556 0.044 0.000 0.353 409 H C -1.658 173.854 175.328 0.307 0.000 1.134 409 H CA -0.758 55.515 56.048 0.375 0.000 1.248 409 H CB 1.887 31.798 29.762 0.248 0.000 1.878 409 H HN 0.552 nan 8.280 nan 0.000 0.527 410 V N 3.761 123.392 119.914 -0.473 0.000 2.439 410 V HA 0.541 4.681 4.120 0.034 0.000 0.282 410 V C -0.645 175.021 176.094 -0.714 0.000 1.039 410 V CA -0.144 61.811 62.300 -0.575 0.000 0.913 410 V CB 1.389 32.765 31.823 -0.746 0.000 0.983 410 V HN 0.869 nan 8.190 nan 0.000 0.460 411 E N 4.271 124.188 120.200 -0.470 0.000 2.304 411 E HA 0.530 4.900 4.350 0.034 0.000 0.277 411 E C 0.308 176.738 176.600 -0.284 0.000 0.898 411 E CA -0.128 56.048 56.400 -0.374 0.000 0.764 411 E CB 1.612 31.082 29.700 -0.382 0.000 1.216 411 E HN 1.677 nan 8.360 nan 0.000 0.419 412 G N 4.211 112.896 108.800 -0.191 0.000 2.221 412 G HA2 -0.359 3.621 3.960 0.034 0.000 0.265 412 G HA3 -0.359 3.621 3.960 0.034 0.000 0.265 412 G C 0.325 175.159 174.900 -0.111 0.000 1.041 412 G CA 0.742 45.763 45.100 -0.132 0.000 0.807 412 G HN 0.932 nan 8.290 nan 0.000 0.502 413 N N -2.639 115.982 118.700 -0.131 0.000 2.829 413 N HA -0.072 4.688 4.740 0.034 0.000 0.250 413 N C 0.319 175.794 175.510 -0.058 0.000 1.090 413 N CA 1.546 54.540 53.050 -0.093 0.000 0.781 413 N CB -1.037 37.421 38.487 -0.049 0.000 1.124 413 N HN 1.938 nan 8.380 nan 0.000 0.559 414 A N -0.522 122.244 122.820 -0.091 0.000 2.539 414 A HA 0.742 5.082 4.320 0.034 0.000 0.296 414 A C -0.788 176.788 177.584 -0.013 0.000 1.073 414 A CA -0.551 51.496 52.037 0.017 0.000 0.700 414 A CB 0.858 19.876 19.000 0.030 0.000 1.296 414 A HN 0.086 nan 8.150 nan 0.000 0.405 415 F N 2.909 122.888 119.950 0.047 0.000 2.399 415 F HA 0.520 5.050 4.527 0.005 0.000 0.342 415 F C 1.230 177.163 175.800 0.221 0.000 1.106 415 F CA 0.946 59.012 58.000 0.110 0.000 1.196 415 F CB 0.959 39.975 39.000 0.026 0.000 1.163 415 F HN 0.796 nan 8.300 nan 0.000 0.547 416 H N 0.702 119.917 119.070 0.242 0.000 2.984 416 H HA 0.843 5.420 4.556 0.036 0.000 0.277 416 H C -1.991 173.526 175.328 0.316 0.000 1.502 416 H CA -1.680 54.515 56.048 0.245 0.000 1.195 416 H CB 1.082 30.954 29.762 0.184 0.000 1.866 416 H HN 0.617 nan 8.280 nan 0.000 0.594 417 A N 0.766 123.547 122.820 -0.066 0.000 2.356 417 A HA 0.575 4.915 4.320 0.034 0.000 0.310 417 A C -0.630 176.835 177.584 -0.199 0.000 1.075 417 A CA -0.135 51.895 52.037 -0.011 0.000 0.746 417 A CB 1.376 20.495 19.000 0.199 0.000 1.221 417 A HN 0.845 nan 8.150 nan 0.000 0.443 418 S N 0.674 116.335 115.700 -0.065 0.000 2.568 418 S HA 0.593 5.083 4.470 0.034 0.000 0.293 418 S C 0.840 175.542 174.600 0.170 0.000 1.089 418 S CA 0.219 58.404 58.200 -0.026 0.000 0.945 418 S CB 1.569 64.726 63.200 -0.072 0.000 1.077 418 S HN 1.500 nan 8.310 nan 0.000 0.485 419 S N 1.212 117.005 115.700 0.155 0.000 2.540 419 S HA 0.102 4.593 4.470 0.034 0.000 0.218 419 S C 1.157 175.910 174.600 0.254 0.000 0.977 419 S CA 0.575 58.905 58.200 0.216 0.000 0.918 419 S CB -0.237 63.040 63.200 0.128 0.000 0.806 419 S HN 0.886 nan 8.310 nan 0.000 0.496 420 T N -1.602 113.059 114.554 0.179 0.000 2.964 420 T HA 0.396 4.767 4.350 0.034 0.000 0.250 420 T C 0.319 175.081 174.700 0.104 0.000 0.982 420 T CA -0.236 61.949 62.100 0.142 0.000 0.959 420 T CB 0.116 69.042 68.868 0.098 0.000 1.141 420 T HN 0.162 nan 8.240 nan 0.000 0.494 421 K N 1.108 121.474 120.400 -0.056 0.000 2.328 421 K HA 0.603 4.943 4.320 0.034 0.000 0.246 421 K C -1.393 175.122 176.600 -0.143 0.000 0.955 421 K CA -1.042 55.052 56.287 -0.321 0.000 0.817 421 K CB 2.148 34.133 32.500 -0.857 0.000 1.208 421 K HN 0.453 nan 8.250 nan 0.000 0.432 422 W N -0.080 121.086 121.300 -0.224 0.000 3.138 422 W HA 0.518 5.198 4.660 0.034 0.000 0.331 422 W C -0.710 175.848 176.519 0.064 0.000 1.166 422 W CA -1.287 56.072 57.345 0.024 0.000 1.212 422 W CB 0.622 30.021 29.460 -0.102 0.000 1.399 422 W HN 0.663 nan 8.180 nan 0.000 0.514 423 G N 1.001 110.006 108.800 0.342 0.000 2.420 423 G HA2 0.550 4.530 3.960 0.034 0.000 0.284 423 G HA3 0.550 4.530 3.960 0.034 0.000 0.284 423 G C -0.948 173.769 174.900 -0.305 0.000 1.177 423 G CA -0.660 44.243 45.100 -0.328 0.000 0.841 423 G HN 0.776 nan 8.290 nan 0.000 0.527 424 A N 1.488 124.019 122.820 -0.481 0.000 2.260 424 A HA 0.739 5.079 4.320 0.034 0.000 0.314 424 A C -0.947 176.403 177.584 -0.390 0.000 1.257 424 A CA -0.537 51.414 52.037 -0.142 0.000 0.871 424 A CB 0.241 19.242 19.000 0.002 0.000 1.166 424 A HN 0.516 nan 8.150 nan 0.000 0.522 425 F N 1.118 121.142 119.950 0.124 0.000 2.458 425 F HA 0.386 4.926 4.527 0.022 0.000 0.336 425 F C 0.874 176.702 175.800 0.046 0.000 1.114 425 F CA -0.320 57.730 58.000 0.082 0.000 0.987 425 F CB 2.172 41.225 39.000 0.087 0.000 1.130 425 F HN 0.455 nan 8.300 nan 0.000 0.458 426 T N 4.599 119.251 114.554 0.164 0.000 2.834 426 T HA 0.257 4.627 4.350 0.034 0.000 0.298 426 T C -0.175 174.494 174.700 -0.053 0.000 0.966 426 T CA -0.012 62.084 62.100 -0.008 0.000 1.141 426 T CB 0.360 69.186 68.868 -0.071 0.000 0.905 426 T HN 0.475 nan 8.240 nan 0.000 0.535 427 I N 4.719 125.218 120.570 -0.119 0.000 2.330 427 I HA 0.298 4.488 4.170 0.034 0.000 0.289 427 I C -0.419 175.623 176.117 -0.125 0.000 1.001 427 I CA -0.688 60.586 61.300 -0.045 0.000 1.193 427 I CB 0.304 38.334 38.000 0.051 0.000 1.345 427 I HN 0.616 nan 8.210 nan 0.000 0.461 428 H N 7.226 126.387 119.070 0.152 0.000 2.524 428 H HA 0.316 4.890 4.556 0.031 0.000 0.353 428 H C -0.796 174.632 175.328 0.167 0.000 1.136 428 H CA -0.910 55.243 56.048 0.174 0.000 1.193 428 H CB 2.384 32.319 29.762 0.289 0.000 1.558 428 H HN 0.368 nan 8.280 nan 0.000 0.515 429 L N 3.687 125.073 121.223 0.273 0.000 2.456 429 L HA 0.014 4.375 4.340 0.034 0.000 0.277 429 L C 0.208 177.235 176.870 0.262 0.000 1.124 429 L CA -0.001 54.973 54.840 0.222 0.000 0.880 429 L CB -1.389 40.761 42.059 0.151 0.000 1.192 429 L HN 0.425 nan 8.230 nan 0.000 0.463 430 F N 2.971 122.982 119.950 0.101 0.000 2.563 430 F HA -0.045 4.501 4.527 0.032 0.000 0.363 430 F C 1.371 177.219 175.800 0.080 0.000 1.123 430 F CA 0.422 58.470 58.000 0.081 0.000 1.307 430 F CB 0.583 39.572 39.000 -0.018 0.000 1.115 430 F HN 0.697 nan 8.300 nan 0.000 0.592 431 D N 1.339 121.375 120.400 -0.607 0.000 2.278 431 D HA 0.125 4.785 4.640 0.034 0.000 0.228 431 D C -0.548 175.476 176.300 -0.460 0.000 1.020 431 D CA 1.285 55.028 54.000 -0.429 0.000 0.922 431 D CB 0.266 40.894 40.800 -0.287 0.000 1.051 431 D HN 0.767 nan 8.370 nan 0.000 0.452 438 E N 0.537 120.732 120.200 -0.009 0.000 2.396 438 E HA 0.738 5.108 4.350 0.034 0.000 0.251 438 E C -0.946 175.680 176.600 0.043 0.000 0.949 438 E CA -0.407 55.992 56.400 -0.002 0.000 0.834 438 E CB 2.076 31.726 29.700 -0.083 0.000 1.309 438 E HN 0.641 nan 8.360 nan 0.000 0.405 439 T N -1.959 112.642 114.554 0.078 0.000 2.802 439 T HA 0.227 4.597 4.350 0.034 0.000 0.311 439 T C -0.281 174.516 174.700 0.163 0.000 1.405 439 T CA -0.772 61.399 62.100 0.119 0.000 1.016 439 T CB 1.160 70.124 68.868 0.160 0.000 1.352 439 T HN 0.211 nan 8.240 nan 0.000 0.498 440 D N 0.966 121.451 120.400 0.142 0.000 2.162 440 D HA 0.053 4.713 4.640 0.034 0.000 0.203 440 D C 0.434 176.857 176.300 0.205 0.000 0.967 440 D CA 1.121 55.218 54.000 0.161 0.000 0.840 440 D CB -0.059 40.797 40.800 0.092 0.000 0.972 440 D HN 0.686 nan 8.370 nan 0.000 0.482 441 N N 0.979 119.767 118.700 0.147 0.000 2.422 441 N HA 0.340 5.100 4.740 0.034 0.000 0.266 441 N C -0.772 174.838 175.510 0.168 0.000 1.007 441 N CA -0.659 52.428 53.050 0.061 0.000 0.941 441 N CB 0.471 38.955 38.487 -0.007 0.000 1.115 441 N HN 0.015 nan 8.380 nan 0.000 0.492 442 F N -1.412 118.554 119.950 0.027 0.000 2.588 442 F HA 0.887 5.425 4.527 0.018 0.000 0.310 442 F C -0.638 175.113 175.800 -0.083 0.000 1.082 442 F CA -1.727 56.290 58.000 0.027 0.000 0.929 442 F CB 0.967 40.106 39.000 0.232 0.000 1.254 442 F HN 0.535 nan 8.300 nan 0.000 0.455 443 A N 1.918 124.718 122.820 -0.034 0.000 2.316 443 A HA 0.814 5.154 4.320 0.034 0.000 0.284 443 A C -0.379 177.165 177.584 -0.066 0.000 1.115 443 A CA -0.113 51.848 52.037 -0.127 0.000 0.812 443 A CB 0.894 19.807 19.000 -0.145 0.000 1.064 443 A HN 1.699 nan 8.150 nan 0.000 0.489 444 V N -0.252 119.625 119.914 -0.062 0.000 3.074 444 V HA 0.870 5.010 4.120 0.034 0.000 0.314 444 V C -0.409 175.691 176.094 0.009 0.000 1.117 444 V CA -1.116 61.200 62.300 0.027 0.000 1.014 444 V CB 1.794 33.648 31.823 0.050 0.000 1.057 444 V HN 0.969 nan 8.190 nan 0.000 0.438 445 R N 0.567 121.099 120.500 0.054 0.000 2.750 445 R HA 0.545 4.905 4.340 0.034 0.000 0.281 445 R C -1.290 175.034 176.300 0.041 0.000 0.972 445 R CA -0.748 55.370 56.100 0.029 0.000 0.912 445 R CB 1.820 32.138 30.300 0.030 0.000 1.187 445 R HN 0.904 nan 8.270 nan 0.000 0.464 446 D N 0.283 120.685 120.400 0.005 0.000 2.354 446 D HA 0.539 5.199 4.640 0.034 0.000 0.247 446 D C 0.373 176.642 176.300 -0.052 0.000 1.138 446 D CA 0.573 54.554 54.000 -0.032 0.000 0.958 446 D CB 1.671 42.439 40.800 -0.053 0.000 1.144 446 D HN 0.719 nan 8.370 nan 0.000 0.458 447 G N -0.448 108.263 108.800 -0.148 0.000 2.340 447 G HA2 0.049 4.030 3.960 0.034 0.000 0.527 447 G HA3 0.049 4.030 3.960 0.034 0.000 0.527 447 G C -1.299 173.468 174.900 -0.222 0.000 1.381 447 G CA -1.097 43.905 45.100 -0.164 0.000 1.001 447 G HN 0.235 nan 8.290 nan 0.000 0.626 448 F N -0.267 119.766 119.950 0.138 0.000 2.389 448 F HA 0.498 5.046 4.527 0.034 0.000 0.337 448 F C 1.247 177.123 175.800 0.127 0.000 1.112 448 F CA -0.499 57.546 58.000 0.076 0.000 1.192 448 F CB 1.641 40.637 39.000 -0.007 0.000 1.185 448 F HN 0.241 nan 8.300 nan 0.000 0.552 449 V N 4.054 124.078 119.914 0.183 0.000 2.455 449 V HA 0.078 4.218 4.120 0.034 0.000 0.273 449 V C -0.448 175.627 176.094 -0.030 0.000 1.045 449 V CA -0.403 61.966 62.300 0.114 0.000 0.976 449 V CB -0.132 31.718 31.823 0.044 0.000 0.993 449 V HN 0.478 nan 8.190 nan 0.000 0.475 450 Y N 3.018 123.304 120.300 -0.024 0.000 2.534 450 Y HA 0.508 5.077 4.550 0.033 0.000 0.329 450 Y C 0.158 175.979 175.900 -0.133 0.000 1.154 450 Y CA -1.136 56.922 58.100 -0.071 0.000 1.192 450 Y CB 0.914 39.391 38.460 0.029 0.000 1.275 450 Y HN 0.507 nan 8.280 nan 0.000 0.491 451 Y N 0.377 120.788 120.300 0.185 0.000 2.610 451 Y HA 0.286 4.856 4.550 0.033 0.000 0.332 451 Y C 1.352 177.311 175.900 0.098 0.000 1.201 451 Y CA 1.394 59.550 58.100 0.094 0.000 1.465 451 Y CB 0.316 38.806 38.460 0.051 0.000 1.283 451 Y HN 0.861 nan 8.280 nan 0.000 0.563 452 G N 1.401 110.328 108.800 0.212 0.000 2.175 452 G HA2 -0.285 3.695 3.960 0.034 0.000 0.244 452 G HA3 -0.285 3.695 3.960 0.034 0.000 0.244 452 G C 0.120 175.081 174.900 0.102 0.000 0.982 452 G CA 0.021 45.198 45.100 0.129 0.000 0.641 452 G HN 0.559 nan 8.290 nan 0.000 0.527 453 S N -0.056 115.713 115.700 0.114 0.000 2.545 453 S HA 0.515 5.005 4.470 0.034 0.000 0.275 453 S C 0.722 175.378 174.600 0.093 0.000 1.299 453 S CA -0.301 57.964 58.200 0.109 0.000 1.048 453 S CB 1.665 64.946 63.200 0.134 0.000 0.938 453 S HN 0.640 nan 8.310 nan 0.000 0.496 454 V N 4.784 124.757 119.914 0.097 0.000 2.488 454 V HA 0.351 4.491 4.120 0.034 0.000 0.277 454 V C 0.136 176.300 176.094 0.116 0.000 1.046 454 V CA -0.157 62.189 62.300 0.078 0.000 0.986 454 V CB 1.066 32.933 31.823 0.072 0.000 0.989 454 V HN 0.593 nan 8.190 nan 0.000 0.475 455 V N 5.688 125.643 119.914 0.069 0.000 2.789 455 V HA 0.550 4.690 4.120 0.034 0.000 0.311 455 V C -0.489 175.607 176.094 0.003 0.000 1.073 455 V CA -0.924 61.436 62.300 0.100 0.000 0.921 455 V CB 2.501 34.410 31.823 0.144 0.000 1.009 455 V HN 0.750 nan 8.190 nan 0.000 0.426 456 K N 5.374 125.798 120.400 0.040 0.000 2.307 456 K HA 0.580 4.920 4.320 0.034 0.000 0.263 456 K C -1.109 175.539 176.600 0.080 0.000 0.973 456 K CA -0.326 55.923 56.287 -0.063 0.000 0.846 456 K CB 1.778 34.127 32.500 -0.253 0.000 1.100 456 K HN 0.503 nan 8.250 nan 0.000 0.438 457 L N 3.154 124.364 121.223 -0.022 0.000 2.264 457 L HA 0.428 4.788 4.340 0.034 0.000 0.289 457 L C -0.345 176.643 176.870 0.198 0.000 1.044 457 L CA -1.009 53.847 54.840 0.026 0.000 0.807 457 L CB 1.407 43.318 42.059 -0.247 0.000 1.192 457 L HN 0.102 nan 8.230 nan 0.000 0.425 458 V N 1.837 121.964 119.914 0.355 0.000 2.483 458 V HA 0.177 4.318 4.120 0.034 0.000 0.297 458 V C -0.370 175.970 176.094 0.410 0.000 1.027 458 V CA -0.779 61.761 62.300 0.399 0.000 0.855 458 V CB 1.962 34.024 31.823 0.398 0.000 0.995 458 V HN 0.623 nan 8.190 nan 0.000 0.424 459 D N 3.155 123.793 120.400 0.396 0.000 2.434 459 D HA 0.033 4.693 4.640 0.034 0.000 0.252 459 D C 1.478 177.760 176.300 -0.030 0.000 1.185 459 D CA 0.834 54.890 54.000 0.094 0.000 0.886 459 D CB 1.451 42.216 40.800 -0.058 0.000 1.148 459 D HN 0.672 nan 8.370 nan 0.000 0.483 460 S N 2.064 117.680 115.700 -0.141 0.000 2.447 460 S HA -0.126 4.364 4.470 0.034 0.000 0.233 460 S C 1.679 176.210 174.600 -0.115 0.000 1.006 460 S CA 0.827 58.973 58.200 -0.090 0.000 0.957 460 S CB -0.104 63.041 63.200 -0.090 0.000 0.773 460 S HN 0.350 nan 8.310 nan 0.000 0.507 461 V N 2.348 122.144 119.914 -0.197 0.000 2.374 461 V HA -0.014 4.127 4.120 0.034 0.000 0.241 461 V C 2.896 178.907 176.094 -0.139 0.000 1.034 461 V CA 1.762 63.947 62.300 -0.191 0.000 1.037 461 V CB -0.996 30.654 31.823 -0.289 0.000 0.682 461 V HN 0.810 nan 8.190 nan 0.000 0.463 462 T N -2.515 111.953 114.554 -0.143 0.000 3.060 462 T HA 0.263 4.634 4.350 0.034 0.000 0.249 462 T C 1.637 176.312 174.700 -0.041 0.000 1.079 462 T CA 0.760 62.800 62.100 -0.100 0.000 1.013 462 T CB 0.467 69.256 68.868 -0.132 0.000 0.975 462 T HN 0.882 nan 8.240 nan 0.000 0.518 463 G N 2.001 110.795 108.800 -0.011 0.000 2.200 463 G HA2 -0.234 3.746 3.960 0.034 0.000 0.267 463 G HA3 -0.234 3.746 3.960 0.034 0.000 0.267 463 G C 0.175 175.133 174.900 0.097 0.000 0.993 463 G CA 0.351 45.482 45.100 0.052 0.000 0.701 463 G HN 0.631 nan 8.290 nan 0.000 0.524 464 I N 0.835 121.455 120.570 0.084 0.000 2.575 464 I HA 0.516 4.707 4.170 0.034 0.000 0.285 464 I C 0.858 177.154 176.117 0.298 0.000 1.085 464 I CA 0.279 61.668 61.300 0.148 0.000 1.403 464 I CB 1.087 39.135 38.000 0.080 0.000 1.409 464 I HN 0.304 nan 8.210 nan 0.000 0.557 465 A N 6.659 129.662 122.820 0.304 0.000 2.354 465 A HA 0.772 5.112 4.320 0.034 0.000 0.321 465 A C -0.493 177.154 177.584 0.104 0.000 1.125 465 A CA -0.671 51.526 52.037 0.268 0.000 0.799 465 A CB 1.308 20.418 19.000 0.184 0.000 1.293 465 A HN 0.655 nan 8.150 nan 0.000 0.452 466 L N 1.746 122.858 121.223 -0.185 0.000 2.439 466 L HA 0.378 4.738 4.340 0.034 0.000 0.259 466 L C -1.642 175.061 176.870 -0.278 0.000 1.129 466 L CA -1.809 52.773 54.840 -0.431 0.000 0.803 466 L CB 0.921 42.554 42.059 -0.710 0.000 1.161 466 L HN 0.538 nan 8.230 nan 0.000 0.462 467 P HA 0.043 nan 4.420 nan 0.000 0.271 467 P C -0.890 176.229 177.300 -0.303 0.000 1.244 467 P CA -0.393 62.560 63.100 -0.246 0.000 0.793 467 P CB 0.373 31.954 31.700 -0.197 0.000 0.984 468 R N 0.179 120.456 120.500 -0.371 0.000 2.585 468 R HA 0.217 4.577 4.340 0.034 0.000 0.275 468 R C -0.146 176.001 176.300 -0.254 0.000 1.018 468 R CA 0.383 56.234 56.100 -0.415 0.000 1.072 468 R CB -0.424 29.520 30.300 -0.593 0.000 0.953 468 R HN 0.423 nan 8.270 nan 0.000 0.419 469 L N 2.641 123.766 121.223 -0.162 0.000 2.401 469 L HA 0.512 4.872 4.340 0.034 0.000 0.266 469 L C -0.157 176.732 176.870 0.032 0.000 0.991 469 L CA -0.886 53.934 54.840 -0.034 0.000 0.818 469 L CB 2.227 44.329 42.059 0.070 0.000 1.321 469 L HN 0.475 nan 8.230 nan 0.000 0.413 470 R N 2.519 123.031 120.500 0.020 0.000 2.229 470 R HA 0.492 4.852 4.340 0.034 0.000 0.328 470 R C -0.672 175.641 176.300 0.021 0.000 1.009 470 R CA -0.570 55.546 56.100 0.027 0.000 0.864 470 R CB 1.256 31.556 30.300 0.001 0.000 1.085 470 R HN 0.645 nan 8.270 nan 0.000 0.453 471 I N 4.481 125.048 120.570 -0.005 0.000 2.496 471 I HA 0.197 4.387 4.170 0.034 0.000 0.285 471 I C -0.569 175.572 176.117 0.039 0.000 1.080 471 I CA -0.128 61.067 61.300 -0.174 0.000 1.404 471 I CB 0.207 38.087 38.000 -0.200 0.000 1.403 471 I HN 0.573 nan 8.210 nan 0.000 0.539 472 R N 5.331 125.848 120.500 0.028 0.000 2.686 472 R HA 0.395 4.755 4.340 0.034 0.000 0.283 472 R C -1.019 175.254 176.300 -0.044 0.000 0.978 472 R CA -1.232 54.920 56.100 0.087 0.000 0.897 472 R CB 1.574 31.929 30.300 0.092 0.000 1.192 472 R HN 0.421 nan 8.270 nan 0.000 0.457 473 K N 1.380 121.529 120.400 -0.417 0.000 2.270 473 K HA 0.303 4.643 4.320 0.034 0.000 0.276 473 K C -0.519 175.879 176.600 -0.336 0.000 1.023 473 K CA -0.408 55.431 56.287 -0.748 0.000 0.955 473 K CB 0.812 32.594 32.500 -1.197 0.000 0.975 473 K HN 0.453 nan 8.250 nan 0.000 0.471 474 V N 0.920 120.682 119.914 -0.253 0.000 2.769 474 V HA 0.648 4.789 4.120 0.034 0.000 0.312 474 V C -1.266 174.728 176.094 -0.166 0.000 1.061 474 V CA -0.673 61.522 62.300 -0.176 0.000 0.931 474 V CB 2.040 33.787 31.823 -0.126 0.000 1.010 474 V HN 0.784 nan 8.190 nan 0.000 0.433 475 D N 3.350 123.667 120.400 -0.138 0.000 2.620 475 D HA 0.370 5.030 4.640 0.034 0.000 0.252 475 D C -0.329 175.917 176.300 -0.089 0.000 1.207 475 D CA -0.318 53.615 54.000 -0.111 0.000 0.884 475 D CB 1.464 42.199 40.800 -0.109 0.000 1.262 475 D HN 0.804 nan 8.370 nan 0.000 0.552 476 K N 3.411 123.764 120.400 -0.079 0.000 3.257 476 K HA -0.263 4.077 4.320 0.034 0.000 0.270 476 K C -0.084 176.476 176.600 -0.068 0.000 0.984 476 K CA 0.433 56.680 56.287 -0.067 0.000 0.739 476 K CB -0.737 31.729 32.500 -0.056 0.000 1.351 476 K HN 0.562 nan 8.250 nan 0.000 0.463 477 Q N -2.650 117.101 119.800 -0.082 0.000 2.424 477 Q HA -0.232 4.128 4.340 0.034 0.000 0.234 477 Q C -0.748 175.201 176.000 -0.083 0.000 0.748 477 Q CA 2.041 57.793 55.803 -0.086 0.000 1.286 477 Q CB -0.991 27.704 28.738 -0.072 0.000 1.494 477 Q HN 0.731 nan 8.270 nan 0.000 0.683 478 Q N -0.121 119.628 119.800 -0.084 0.000 2.353 478 Q HA 0.626 4.987 4.340 0.034 0.000 0.268 478 Q C -0.563 175.374 176.000 -0.104 0.000 1.045 478 Q CA -0.891 54.865 55.803 -0.077 0.000 0.811 478 Q CB 2.492 31.201 28.738 -0.048 0.000 1.305 478 Q HN 0.000 nan 8.270 nan 0.000 0.447 479 V N 4.024 123.875 119.914 -0.106 0.000 2.432 479 V HA 0.250 4.390 4.120 0.034 0.000 0.271 479 V C 0.342 176.380 176.094 -0.093 0.000 1.046 479 V CA -0.502 61.730 62.300 -0.114 0.000 0.945 479 V CB 0.379 32.137 31.823 -0.109 0.000 0.992 479 V HN 0.624 nan 8.190 nan 0.000 0.471 480 I N 3.774 124.274 120.570 -0.116 0.000 2.297 480 I HA 0.400 4.590 4.170 0.034 0.000 0.291 480 I C 0.419 176.482 176.117 -0.091 0.000 1.033 480 I CA -0.125 61.113 61.300 -0.103 0.000 1.253 480 I CB 0.749 38.677 38.000 -0.119 0.000 1.396 480 I HN 0.462 nan 8.210 nan 0.000 0.476 481 L N 3.721 124.905 121.223 -0.064 0.000 2.640 481 L HA 0.217 4.577 4.340 0.034 0.000 0.230 481 L C 0.531 177.401 176.870 0.000 0.000 1.123 481 L CA -0.115 54.689 54.840 -0.060 0.000 0.900 481 L CB -0.294 41.678 42.059 -0.144 0.000 1.146 481 L HN 0.654 nan 8.230 nan 0.000 0.484 482 D N 1.886 122.304 120.400 0.030 0.000 2.571 482 D HA -0.074 4.586 4.640 0.034 0.000 0.231 482 D C 0.844 177.176 176.300 0.052 0.000 1.133 482 D CA 0.439 54.481 54.000 0.070 0.000 0.862 482 D CB 1.363 42.167 40.800 0.006 0.000 1.179 482 D HN 0.125 nan 8.370 nan 0.000 0.474 483 A N 2.214 125.078 122.820 0.073 0.000 2.358 483 A HA 0.065 4.405 4.320 0.034 0.000 0.232 483 A C 1.230 178.838 177.584 0.041 0.000 1.498 483 A CA 0.645 52.714 52.037 0.052 0.000 1.400 483 A CB -0.504 18.529 19.000 0.055 0.000 0.852 483 A HN 0.505 nan 8.150 nan 0.000 0.605 484 S N -3.772 111.951 115.700 0.039 0.000 2.490 484 S HA -0.062 4.428 4.470 0.034 0.000 0.280 484 S C 1.307 175.940 174.600 0.056 0.000 1.048 484 S CA 0.830 59.053 58.200 0.037 0.000 1.263 484 S CB -0.689 62.519 63.200 0.014 0.000 1.053 484 S HN 0.458 nan 8.310 nan 0.000 0.538 485 C N 3.011 122.340 119.300 0.048 0.000 2.448 485 C HA 0.187 4.667 4.460 0.034 0.000 0.280 485 C C 2.831 177.940 174.990 0.198 0.000 1.398 485 C CA 1.022 60.084 59.018 0.074 0.000 1.774 485 C CB -1.481 26.239 27.740 -0.034 0.000 1.888 485 C HN 0.708 nan 8.230 nan 0.000 0.519 486 S N 1.112 116.909 115.700 0.162 0.000 2.442 486 S HA -0.173 4.317 4.470 0.034 0.000 0.236 486 S C 1.544 176.275 174.600 0.218 0.000 1.007 486 S CA 1.157 59.471 58.200 0.191 0.000 0.965 486 S CB -0.357 62.905 63.200 0.103 0.000 0.773 486 S HN 0.722 nan 8.310 nan 0.000 0.504 487 E N 0.965 121.274 120.200 0.181 0.000 2.268 487 E HA -0.046 4.324 4.350 0.034 0.000 0.195 487 E C 0.889 177.691 176.600 0.336 0.000 0.995 487 E CA 0.424 56.941 56.400 0.196 0.000 0.836 487 E CB 0.146 29.917 29.700 0.118 0.000 0.763 487 E HN 0.537 nan 8.360 nan 0.000 0.491 488 E N 1.693 122.091 120.200 0.330 0.000 2.200 488 E HA 0.132 4.502 4.350 0.034 0.000 0.283 488 E C -2.500 174.196 176.600 0.159 0.000 1.015 488 E CA -2.857 53.707 56.400 0.274 0.000 0.819 488 E CB 0.934 30.802 29.700 0.280 0.000 1.081 488 E HN -0.177 nan 8.360 nan 0.000 0.397 489 P HA 0.037 nan 4.420 nan 0.000 0.278 489 P C -0.695 176.399 177.300 -0.343 0.000 1.238 489 P CA -0.424 62.288 63.100 -0.646 0.000 0.794 489 P CB 0.875 32.117 31.700 -0.765 0.000 0.955 490 V N 2.163 121.782 119.914 -0.492 0.000 2.655 490 V HA 0.225 4.366 4.120 0.034 0.000 0.300 490 V C 0.959 176.929 176.094 -0.207 0.000 1.044 490 V CA 0.864 62.918 62.300 -0.410 0.000 1.095 490 V CB 0.454 31.993 31.823 -0.473 0.000 0.952 490 V HN 0.641 nan 8.190 nan 0.000 0.485 491 S N 2.350 117.901 115.700 -0.248 0.000 2.709 491 S HA 0.449 4.939 4.470 0.034 0.000 0.302 491 S C -0.779 173.544 174.600 -0.462 0.000 1.127 491 S CA -0.875 57.053 58.200 -0.454 0.000 0.905 491 S CB 1.701 64.548 63.200 -0.587 0.000 1.151 491 S HN 0.718 nan 8.310 nan 0.000 0.510 492 Q N 1.611 121.251 119.800 -0.267 0.000 2.300 492 Q HA 0.263 4.623 4.340 0.034 0.000 0.280 492 Q C 0.358 176.308 176.000 -0.083 0.000 1.033 492 Q CA 0.415 56.158 55.803 -0.099 0.000 0.903 492 Q CB 0.052 28.785 28.738 -0.009 0.000 1.195 492 Q HN 0.781 nan 8.270 nan 0.000 0.386 493 L N 0.966 122.207 121.223 0.031 0.000 4.089 493 L HA -0.280 4.080 4.340 0.034 0.000 0.408 493 L C 0.067 177.037 176.870 0.167 0.000 1.184 493 L CA 0.371 55.271 54.840 0.100 0.000 0.947 493 L CB -1.719 40.422 42.059 0.137 0.000 2.066 493 L HN 0.712 nan 8.230 nan 0.000 0.851 494 H N -0.229 118.882 119.070 0.069 0.000 2.511 494 H HA 0.359 4.935 4.556 0.033 0.000 0.346 494 H C 0.457 175.820 175.328 0.058 0.000 1.128 494 H CA -0.698 55.400 56.048 0.083 0.000 1.342 494 H CB 1.206 31.071 29.762 0.171 0.000 1.470 494 H HN 0.009 nan 8.280 nan 0.000 0.546 495 K N 2.107 122.587 120.400 0.133 0.000 2.172 495 K HA 0.300 4.640 4.320 0.034 0.000 0.276 495 K C -1.099 175.539 176.600 0.064 0.000 1.013 495 K CA -0.288 56.032 56.287 0.054 0.000 0.913 495 K CB 0.381 32.871 32.500 -0.018 0.000 1.055 495 K HN 0.621 nan 8.250 nan 0.000 0.461 496 C N 0.659 120.021 119.300 0.104 0.000 3.323 496 C HA 0.970 5.451 4.460 0.034 0.000 0.324 496 C C -0.755 174.275 174.990 0.067 0.000 1.428 496 C CA -1.147 57.903 59.018 0.054 0.000 1.368 496 C CB 0.827 28.608 27.740 0.069 0.000 1.731 496 C HN 0.834 nan 8.230 nan 0.000 0.455 497 A N -0.084 122.703 122.820 -0.054 0.000 2.479 497 A HA 0.931 5.271 4.320 0.034 0.000 0.296 497 A C -1.656 175.876 177.584 -0.087 0.000 1.121 497 A CA -0.419 51.700 52.037 0.137 0.000 0.743 497 A CB 1.014 20.091 19.000 0.130 0.000 1.323 497 A HN 0.861 nan 8.150 nan 0.000 0.415 498 F N 0.840 121.019 119.950 0.382 0.000 2.496 498 F HA 0.411 4.962 4.527 0.041 0.000 0.341 498 F C 0.392 176.249 175.800 0.095 0.000 1.134 498 F CA -0.242 57.859 58.000 0.169 0.000 0.968 498 F CB 2.118 41.120 39.000 0.003 0.000 1.205 498 F HN 0.671 nan 8.300 nan 0.000 0.436 499 Q N 2.564 122.367 119.800 0.004 0.000 2.230 499 Q HA 0.578 4.938 4.340 0.034 0.000 0.253 499 Q C -0.455 175.433 176.000 -0.187 0.000 0.919 499 Q CA -1.068 54.516 55.803 -0.366 0.000 0.908 499 Q CB 1.592 29.923 28.738 -0.679 0.000 1.245 499 Q HN 0.384 nan 8.270 nan 0.000 0.437 500 M N 2.911 122.384 119.600 -0.211 0.000 2.248 500 M HA 0.000 4.501 4.480 0.034 0.000 0.345 500 M C 0.842 177.055 176.300 -0.145 0.000 1.243 500 M CA 0.020 55.229 55.300 -0.153 0.000 1.090 500 M CB 0.136 32.657 32.600 -0.132 0.000 1.683 500 M HN 0.839 nan 8.290 nan 0.000 0.450 501 I N 2.171 122.661 120.570 -0.133 0.000 2.394 501 I HA -0.249 3.941 4.170 0.034 0.000 0.251 501 I C 1.936 177.999 176.117 -0.090 0.000 1.136 501 I CA 1.251 62.482 61.300 -0.115 0.000 1.425 501 I CB -1.092 36.822 38.000 -0.143 0.000 1.079 501 I HN 0.627 nan 8.210 nan 0.000 0.425 502 D N 0.322 120.668 120.400 -0.090 0.000 2.103 502 D HA -0.166 4.495 4.640 0.034 0.000 0.199 502 D C 0.981 177.244 176.300 -0.062 0.000 0.978 502 D CA 0.597 54.556 54.000 -0.068 0.000 0.829 502 D CB -0.320 40.440 40.800 -0.066 0.000 0.981 502 D HN 0.372 nan 8.370 nan 0.000 0.464 503 N N -0.064 118.590 118.700 -0.077 0.000 2.491 503 N HA 0.103 4.863 4.740 0.034 0.000 0.274 503 N C -0.053 175.396 175.510 -0.101 0.000 1.023 503 N CA -0.317 52.688 53.050 -0.074 0.000 0.902 503 N CB 1.777 40.222 38.487 -0.070 0.000 1.267 503 N HN -0.168 nan 8.380 nan 0.000 0.503 504 E N 2.208 122.369 120.200 -0.064 0.000 2.268 504 E HA -0.073 4.298 4.350 0.034 0.000 0.195 504 E C 0.939 177.535 176.600 -0.006 0.000 0.995 504 E CA 0.886 57.266 56.400 -0.034 0.000 0.836 504 E CB 0.212 29.946 29.700 0.057 0.000 0.763 504 E HN 0.662 nan 8.360 nan 0.000 0.491 505 L N 0.394 121.579 121.223 -0.064 0.000 2.592 505 L HA 0.099 4.460 4.340 0.034 0.000 0.227 505 L C -0.114 176.723 176.870 -0.055 0.000 1.127 505 L CA -0.198 54.576 54.840 -0.109 0.000 0.884 505 L CB 0.620 42.573 42.059 -0.176 0.000 1.065 505 L HN -0.089 nan 8.230 nan 0.000 0.457 506 V N -0.824 118.997 119.914 -0.157 0.000 2.435 506 V HA 0.339 4.479 4.120 0.034 0.000 0.290 506 V C -0.800 175.174 176.094 -0.201 0.000 1.030 506 V CA -0.604 61.645 62.300 -0.085 0.000 0.881 506 V CB 1.306 33.085 31.823 -0.073 0.000 0.983 506 V HN -0.039 nan 8.190 nan 0.000 0.445 507 Y N 2.693 123.040 120.300 0.079 0.000 2.545 507 Y HA 0.591 5.161 4.550 0.034 0.000 0.348 507 Y C -0.190 175.819 175.900 0.182 0.000 1.002 507 Y CA -1.050 57.140 58.100 0.149 0.000 1.039 507 Y CB 1.902 40.474 38.460 0.187 0.000 1.271 507 Y HN 0.506 nan 8.280 nan 0.000 0.467 508 L N 2.728 124.179 121.223 0.380 0.000 2.410 508 L HA 0.445 4.805 4.340 0.034 0.000 0.273 508 L C -0.454 176.730 176.870 0.524 0.000 1.152 508 L CA 0.242 55.273 54.840 0.318 0.000 0.855 508 L CB 0.037 42.178 42.059 0.137 0.000 1.129 508 L HN 0.795 nan 8.230 nan 0.000 0.463 509 C N 5.768 125.316 119.300 0.415 0.000 2.985 509 C HA 0.651 5.131 4.460 0.034 0.000 0.314 509 C C -1.154 173.984 174.990 0.247 0.000 1.215 509 C CA -1.139 58.063 59.018 0.306 0.000 1.414 509 C CB 1.281 29.148 27.740 0.211 0.000 1.842 509 C HN 0.857 nan 8.230 nan 0.000 0.477 510 L N 4.572 125.843 121.223 0.079 0.000 2.296 510 L HA 0.799 5.159 4.340 0.034 0.000 0.286 510 L C -0.212 176.633 176.870 -0.041 0.000 1.023 510 L CA 0.516 55.388 54.840 0.053 0.000 0.812 510 L CB 1.572 43.593 42.059 -0.063 0.000 1.223 510 L HN 0.808 nan 8.230 nan 0.000 0.421 511 S N 3.765 119.471 115.700 0.009 0.000 2.707 511 S HA 0.447 4.938 4.470 0.034 0.000 0.312 511 S C -0.238 174.393 174.600 0.053 0.000 1.116 511 S CA -0.292 57.882 58.200 -0.044 0.000 1.078 511 S CB -0.227 62.960 63.200 -0.022 0.000 0.997 511 S HN 0.915 nan 8.310 nan 0.000 0.477 512 H N 3.039 122.119 119.070 0.017 0.000 2.604 512 H HA -0.160 4.415 4.556 0.032 0.000 0.321 512 H C -0.311 175.055 175.328 0.062 0.000 1.132 512 H CA 0.882 56.949 56.048 0.032 0.000 1.129 512 H CB -1.202 28.578 29.762 0.031 0.000 1.526 512 H HN 0.904 nan 8.280 nan 0.000 0.415 513 D N -1.851 118.650 120.400 0.170 0.000 3.046 513 D HA -0.188 4.472 4.640 0.034 0.000 0.210 513 D C 0.276 176.698 176.300 0.203 0.000 1.124 513 D CA 1.574 55.670 54.000 0.160 0.000 0.986 513 D CB -0.488 40.401 40.800 0.148 0.000 1.118 513 D HN 0.624 nan 8.370 nan 0.000 0.416 514 K N 0.270 120.786 120.400 0.193 0.000 2.185 514 K HA 0.399 4.739 4.320 0.034 0.000 0.269 514 K C -0.091 176.626 176.600 0.195 0.000 0.987 514 K CA -0.782 55.623 56.287 0.196 0.000 0.865 514 K CB 1.201 33.797 32.500 0.160 0.000 1.090 514 K HN -0.088 nan 8.250 nan 0.000 0.450 515 I N 6.516 127.216 120.570 0.216 0.000 2.325 515 I HA 0.254 4.445 4.170 0.034 0.000 0.291 515 I C 0.259 176.465 176.117 0.149 0.000 1.019 515 I CA -0.322 61.103 61.300 0.208 0.000 1.302 515 I CB 0.352 38.478 38.000 0.211 0.000 1.401 515 I HN 0.561 nan 8.210 nan 0.000 0.485 516 I N 3.690 124.348 120.570 0.148 0.000 3.042 516 I HA 0.500 4.690 4.170 0.034 0.000 0.310 516 I C -0.559 175.638 176.117 0.133 0.000 1.117 516 I CA -1.027 60.346 61.300 0.121 0.000 1.003 516 I CB 1.793 39.862 38.000 0.116 0.000 1.228 516 I HN 0.355 nan 8.210 nan 0.000 0.443 517 Q N 2.165 122.030 119.800 0.109 0.000 2.294 517 Q HA 0.303 4.664 4.340 0.034 0.000 0.257 517 Q C -1.309 174.793 176.000 0.170 0.000 0.955 517 Q CA -0.239 55.632 55.803 0.113 0.000 0.936 517 Q CB 0.826 29.594 28.738 0.051 0.000 1.188 517 Q HN 0.631 nan 8.270 nan 0.000 0.420 518 H N 1.687 120.818 119.070 0.101 0.000 2.529 518 H HA 0.177 4.752 4.556 0.032 0.000 0.348 518 H C -1.205 174.191 175.328 0.113 0.000 1.079 518 H CA -0.537 55.566 56.048 0.091 0.000 1.198 518 H CB 1.336 31.149 29.762 0.086 0.000 1.521 518 H HN 0.486 nan 8.280 nan 0.000 0.514 519 Q N 4.011 123.553 119.800 -0.430 0.000 2.288 519 Q HA 0.527 4.888 4.340 0.034 0.000 0.258 519 Q C -0.531 175.198 176.000 -0.451 0.000 0.957 519 Q CA -0.657 54.954 55.803 -0.320 0.000 0.919 519 Q CB 0.799 29.420 28.738 -0.196 0.000 1.185 519 Q HN 0.842 nan 8.270 nan 0.000 0.408 520 A N 3.185 125.905 122.820 -0.167 0.000 2.296 520 A HA 0.424 4.764 4.320 0.034 0.000 0.264 520 A C -0.338 177.144 177.584 -0.170 0.000 1.097 520 A CA -0.283 51.678 52.037 -0.127 0.000 0.811 520 A CB 0.716 19.715 19.000 -0.001 0.000 1.072 520 A HN 0.743 nan 8.150 nan 0.000 0.495 521 T N 1.376 115.857 114.554 -0.123 0.000 2.770 521 T HA 0.551 4.921 4.350 0.034 0.000 0.283 521 T C 0.179 174.819 174.700 -0.100 0.000 0.988 521 T CA 0.298 62.335 62.100 -0.105 0.000 0.957 521 T CB 1.163 70.001 68.868 -0.049 0.000 0.930 521 T HN 1.068 nan 8.240 nan 0.000 0.443 522 A N 4.469 127.215 122.820 -0.122 0.000 2.545 522 A HA 0.242 4.582 4.320 0.034 0.000 0.253 522 A C 1.302 178.912 177.584 0.043 0.000 1.074 522 A CA -0.294 51.732 52.037 -0.018 0.000 0.760 522 A CB -0.349 18.646 19.000 -0.008 0.000 1.005 522 A HN 0.802 nan 8.150 nan 0.000 0.506 523 I N 1.736 122.364 120.570 0.096 0.000 2.201 523 I HA -0.058 4.133 4.170 0.034 0.000 0.233 523 I C 1.275 177.431 176.117 0.065 0.000 1.067 523 I CA 1.907 63.247 61.300 0.067 0.000 1.354 523 I CB -1.140 36.900 38.000 0.067 0.000 1.108 523 I HN 0.979 nan 8.210 nan 0.000 0.411 524 N N -0.766 117.983 118.700 0.082 0.000 3.479 524 N HA 0.116 4.876 4.740 0.034 0.000 0.336 524 N C 0.199 175.720 175.510 0.018 0.000 1.623 524 N CA -0.440 52.640 53.050 0.049 0.000 0.759 524 N CB 0.242 38.768 38.487 0.065 0.000 2.016 524 N HN -0.183 nan 8.380 nan 0.000 0.637 525 E N -1.071 119.064 120.200 -0.107 0.000 2.208 525 E HA -0.040 4.331 4.350 0.034 0.000 0.193 525 E C 0.688 177.126 176.600 -0.270 0.000 0.988 525 E CA 1.296 57.569 56.400 -0.211 0.000 0.828 525 E CB -0.412 29.094 29.700 -0.322 0.000 0.763 525 E HN 0.520 nan 8.360 nan 0.000 0.478 526 H N -0.294 118.759 119.070 -0.027 0.000 2.539 526 H HA 0.350 4.926 4.556 0.033 0.000 0.269 526 H C 0.265 175.546 175.328 -0.079 0.000 0.980 526 H CA 0.241 56.257 56.048 -0.053 0.000 1.152 526 H CB 0.659 30.398 29.762 -0.037 0.000 1.407 526 H HN -0.080 nan 8.280 nan 0.000 0.564 527 R N 0.029 120.547 120.500 0.030 0.000 2.604 527 R HA 0.331 4.691 4.340 0.034 0.000 0.270 527 R C -1.306 175.061 176.300 0.112 0.000 1.052 527 R CA -0.502 55.611 56.100 0.021 0.000 0.902 527 R CB 2.427 32.759 30.300 0.052 0.000 1.233 527 R HN 0.288 nan 8.270 nan 0.000 0.455 528 H N 0.836 119.912 119.070 0.011 0.000 2.637 528 H HA 0.174 4.750 4.556 0.033 0.000 0.363 528 H C -0.808 174.491 175.328 -0.047 0.000 1.131 528 H CA -0.970 55.081 56.048 0.005 0.000 1.183 528 H CB 2.831 32.627 29.762 0.057 0.000 1.637 528 H HN 0.164 nan 8.280 nan 0.000 0.531 529 Q N 3.548 123.391 119.800 0.071 0.000 2.296 529 Q HA 0.324 4.684 4.340 0.034 0.000 0.257 529 Q C -0.891 175.095 176.000 -0.023 0.000 0.942 529 Q CA -0.285 55.520 55.803 0.004 0.000 0.939 529 Q CB 0.292 29.032 28.738 0.003 0.000 1.198 529 Q HN 0.583 nan 8.270 nan 0.000 0.429 530 I N 0.278 120.818 120.570 -0.051 0.000 3.869 530 I HA 0.744 4.934 4.170 0.034 0.000 0.260 530 I C -0.632 175.473 176.117 -0.020 0.000 1.160 530 I CA -1.401 59.876 61.300 -0.040 0.000 1.248 530 I CB 1.657 39.542 38.000 -0.192 0.000 1.393 530 I HN 0.615 nan 8.210 nan 0.000 0.473 531 N N -1.588 117.080 118.700 -0.054 0.000 2.697 531 N HA 0.303 5.063 4.740 0.034 0.000 0.272 531 N C -0.722 174.706 175.510 -0.137 0.000 1.381 531 N CA -0.460 52.532 53.050 -0.096 0.000 0.797 531 N CB 0.577 38.995 38.487 -0.116 0.000 1.523 531 N HN 0.642 nan 8.380 nan 0.000 0.518 532 D N -1.883 118.432 120.400 -0.142 0.000 2.384 532 D HA 0.024 4.684 4.640 0.034 0.000 0.222 532 D C 1.440 177.597 176.300 -0.238 0.000 0.976 532 D CA 0.907 54.808 54.000 -0.166 0.000 0.915 532 D CB -0.687 40.032 40.800 -0.135 0.000 0.896 532 D HN 0.750 nan 8.370 nan 0.000 0.523 533 G N 0.068 108.723 108.800 -0.241 0.000 2.551 533 G HA2 0.089 4.069 3.960 0.034 0.000 0.216 533 G HA3 0.089 4.069 3.960 0.034 0.000 0.216 533 G C 1.377 176.082 174.900 -0.326 0.000 1.137 533 G CA 0.287 45.211 45.100 -0.293 0.000 0.798 533 G HN 0.444 nan 8.290 nan 0.000 0.536 534 A N -0.310 122.380 122.820 -0.216 0.000 2.345 534 A HA 0.755 5.095 4.320 0.034 0.000 0.225 534 A C 1.098 178.605 177.584 -0.127 0.000 1.243 534 A CA 0.628 52.626 52.037 -0.066 0.000 0.875 534 A CB 0.042 19.061 19.000 0.031 0.000 0.929 534 A HN 0.572 nan 8.150 nan 0.000 0.502 535 A N -0.360 122.252 122.820 -0.347 0.000 2.271 535 A HA 0.612 4.952 4.320 0.034 0.000 0.317 535 A C -1.195 176.158 177.584 -0.386 0.000 1.245 535 A CA -0.382 51.518 52.037 -0.229 0.000 0.857 535 A CB 0.223 19.120 19.000 -0.172 0.000 1.175 535 A HN 0.432 nan 8.150 nan 0.000 0.512 536 W N 1.014 122.330 121.300 0.027 0.000 2.736 536 W HA 0.532 5.216 4.660 0.039 0.000 0.335 536 W C -0.039 176.422 176.519 -0.097 0.000 1.059 536 W CA -0.275 57.075 57.345 0.007 0.000 1.226 536 W CB 2.120 31.690 29.460 0.183 0.000 1.416 536 W HN 0.565 nan 8.180 nan 0.000 0.505 537 T N 4.121 118.597 114.554 -0.130 0.000 2.845 537 T HA 0.483 4.853 4.350 0.034 0.000 0.288 537 T C -0.612 173.968 174.700 -0.200 0.000 0.980 537 T CA -0.356 61.544 62.100 -0.334 0.000 1.071 537 T CB 0.834 69.122 68.868 -0.967 0.000 0.941 537 T HN 0.330 nan 8.240 nan 0.000 0.487 538 I N 3.670 124.242 120.570 0.003 0.000 2.493 538 I HA 0.740 4.930 4.170 0.034 0.000 0.298 538 I C -1.106 175.071 176.117 0.101 0.000 0.998 538 I CA -1.169 60.196 61.300 0.109 0.000 1.137 538 I CB 1.073 39.177 38.000 0.174 0.000 1.310 538 I HN 0.639 nan 8.210 nan 0.000 0.445 539 I N 5.026 125.684 120.570 0.146 0.000 2.775 539 I HA 0.315 4.505 4.170 0.034 0.000 0.295 539 I C -0.744 175.455 176.117 0.136 0.000 1.287 539 I CA -0.284 61.099 61.300 0.138 0.000 1.029 539 I CB 2.348 40.458 38.000 0.183 0.000 1.282 539 I HN 0.480 nan 8.210 nan 0.000 0.426 540 S N 3.781 119.546 115.700 0.108 0.000 2.549 540 S HA 0.412 4.902 4.470 0.034 0.000 0.279 540 S C -0.125 174.536 174.600 0.101 0.000 1.321 540 S CA -0.283 57.977 58.200 0.100 0.000 1.054 540 S CB 0.777 64.018 63.200 0.069 0.000 0.899 540 S HN 0.678 nan 8.310 nan 0.000 0.497 541 T N -0.125 114.497 114.554 0.113 0.000 2.930 541 T HA 0.707 5.077 4.350 0.034 0.000 0.290 541 T C -0.952 173.773 174.700 0.041 0.000 1.052 541 T CA -0.865 61.308 62.100 0.122 0.000 1.017 541 T CB 1.956 71.012 68.868 0.313 0.000 1.137 541 T HN 0.427 nan 8.240 nan 0.000 0.511 542 D N -0.610 119.728 120.400 -0.103 0.000 2.636 542 D HA 0.541 5.201 4.640 0.034 0.000 0.275 542 D C -1.372 174.785 176.300 -0.239 0.000 1.130 542 D CA -0.618 53.262 54.000 -0.201 0.000 1.031 542 D CB 2.413 43.063 40.800 -0.250 0.000 1.451 542 D HN 0.727 nan 8.370 nan 0.000 0.505 543 K N 0.264 120.532 120.400 -0.220 0.000 2.550 543 K HA 0.679 5.019 4.320 0.034 0.000 0.252 543 K C -1.988 174.479 176.600 -0.221 0.000 0.943 543 K CA -0.633 55.457 56.287 -0.328 0.000 0.806 543 K CB 1.701 33.957 32.500 -0.407 0.000 1.289 543 K HN 0.361 nan 8.250 nan 0.000 0.435 544 A N 3.631 126.341 122.820 -0.184 0.000 2.304 544 A HA 0.453 4.793 4.320 0.034 0.000 0.314 544 A C -1.097 176.296 177.584 -0.318 0.000 1.187 544 A CA -0.557 51.374 52.037 -0.177 0.000 0.810 544 A CB 1.099 20.137 19.000 0.063 0.000 1.183 544 A HN 0.792 nan 8.150 nan 0.000 0.487 545 E N 1.945 121.848 120.200 -0.495 0.000 2.222 545 E HA 0.633 5.003 4.350 0.034 0.000 0.267 545 E C -1.934 174.319 176.600 -0.578 0.000 0.884 545 E CA -0.424 55.749 56.400 -0.378 0.000 0.764 545 E CB 1.305 30.870 29.700 -0.225 0.000 1.169 545 E HN 0.632 nan 8.360 nan 0.000 0.413 546 Y N 1.798 122.134 120.300 0.060 0.000 2.477 546 Y HA 0.519 5.090 4.550 0.034 0.000 0.347 546 Y C -0.166 175.828 175.900 0.157 0.000 0.981 546 Y CA -0.993 57.191 58.100 0.141 0.000 1.033 546 Y CB 2.108 40.680 38.460 0.187 0.000 1.245 546 Y HN 0.340 nan 8.280 nan 0.000 0.455 547 R N 2.910 123.633 120.500 0.371 0.000 2.621 547 R HA 0.720 5.080 4.340 0.034 0.000 0.292 547 R C -1.709 174.842 176.300 0.419 0.000 0.969 547 R CA -0.843 55.412 56.100 0.259 0.000 0.887 547 R CB 1.982 32.389 30.300 0.179 0.000 1.180 547 R HN 0.642 nan 8.270 nan 0.000 0.450 548 F N 0.335 120.357 119.950 0.119 0.000 2.668 548 F HA 0.712 5.260 4.527 0.035 0.000 0.309 548 F C -1.886 173.873 175.800 -0.069 0.000 1.117 548 F CA -1.390 56.602 58.000 -0.014 0.000 0.951 548 F CB 1.508 40.508 39.000 -0.000 0.000 1.323 548 F HN 0.347 nan 8.300 nan 0.000 0.451 549 F N 1.683 121.463 119.950 -0.284 0.000 2.573 549 F HA 0.502 5.050 4.527 0.035 0.000 0.316 549 F C -1.058 174.555 175.800 -0.311 0.000 1.148 549 F CA -1.253 56.519 58.000 -0.380 0.000 0.940 549 F CB 2.284 40.920 39.000 -0.606 0.000 1.214 549 F HN 0.682 nan 8.300 nan 0.000 0.448 550 E N 5.209 125.024 120.200 -0.641 0.000 1.802 550 E HA 0.373 4.743 4.350 0.034 0.000 0.265 550 E C 0.851 176.662 176.600 -1.315 0.000 1.168 550 E CA 0.050 56.011 56.400 -0.732 0.000 1.033 550 E CB 0.769 30.271 29.700 -0.330 0.000 1.095 550 E HN 0.708 nan 8.360 nan 0.000 0.436 551 A N 3.358 125.316 122.820 -1.436 0.000 2.019 551 A HA -0.131 4.209 4.320 0.034 0.000 0.219 551 A C 1.427 178.640 177.584 -0.618 0.000 1.164 551 A CA 1.036 52.312 52.037 -1.269 0.000 0.644 551 A CB 0.130 18.681 19.000 -0.748 0.000 0.805 551 A HN 0.411 nan 8.150 nan 0.000 0.449 552 M N -0.361 118.959 119.600 -0.467 0.000 2.756 552 M HA 0.315 4.816 4.480 0.034 0.000 0.320 552 M C 0.646 176.813 176.300 -0.221 0.000 1.245 552 M CA 0.357 55.495 55.300 -0.269 0.000 0.972 552 M CB -0.944 31.535 32.600 -0.201 0.000 1.327 552 M HN 0.591 nan 8.290 nan 0.000 0.505 553 G N 1.033 109.674 108.800 -0.264 0.000 2.663 553 G HA2 -0.152 3.828 3.960 0.034 0.000 0.686 553 G HA3 -0.152 3.828 3.960 0.034 0.000 0.686 553 G C -0.658 174.149 174.900 -0.155 0.000 1.288 553 G CA -0.905 44.096 45.100 -0.164 0.000 0.836 553 G HN 0.445 nan 8.290 nan 0.000 0.584 554 Q N -0.637 119.111 119.800 -0.086 0.000 2.283 554 Q HA 0.338 4.698 4.340 0.034 0.000 0.301 554 Q C 0.973 176.939 176.000 -0.056 0.000 1.063 554 Q CA 0.495 56.268 55.803 -0.050 0.000 0.952 554 Q CB 0.631 29.365 28.738 -0.006 0.000 1.166 554 Q HN 1.592 nan 8.270 nan 0.000 0.381 555 V N 0.502 120.384 119.914 -0.053 0.000 2.834 555 V HA 0.640 4.780 4.120 0.034 0.000 0.313 555 V C 0.569 176.650 176.094 -0.021 0.000 1.060 555 V CA 0.184 62.452 62.300 -0.054 0.000 0.989 555 V CB 1.246 33.017 31.823 -0.085 0.000 1.041 555 V HN 0.885 nan 8.190 nan 0.000 0.459 556 A N 2.311 125.118 122.820 -0.021 0.000 2.016 556 A HA 0.189 4.529 4.320 0.034 0.000 0.217 556 A C 1.038 178.620 177.584 -0.004 0.000 1.162 556 A CA 0.554 52.588 52.037 -0.004 0.000 0.662 556 A CB -0.640 18.356 19.000 -0.007 0.000 0.812 556 A HN 0.868 nan 8.150 nan 0.000 0.450 557 N N 0.238 118.924 118.700 -0.023 0.000 2.489 557 N HA 0.409 5.169 4.740 0.034 0.000 0.284 557 N C -2.955 172.523 175.510 -0.053 0.000 1.158 557 N CA -1.688 51.343 53.050 -0.033 0.000 0.965 557 N CB 0.235 38.699 38.487 -0.039 0.000 1.195 557 N HN -0.065 nan 8.380 nan 0.000 0.506 558 P HA 0.025 nan 4.420 nan 0.000 0.264 558 P C 0.912 178.125 177.300 -0.146 0.000 1.179 558 P CA -0.172 62.854 63.100 -0.123 0.000 0.763 558 P CB 0.556 32.162 31.700 -0.157 0.000 0.806 559 I N 1.014 121.462 120.570 -0.204 0.000 2.567 559 I HA -0.144 4.047 4.170 0.034 0.000 0.257 559 I C 1.232 177.260 176.117 -0.148 0.000 1.184 559 I CA 1.272 62.425 61.300 -0.246 0.000 1.451 559 I CB -0.901 36.711 38.000 -0.646 0.000 1.089 559 I HN 0.323 nan 8.210 nan 0.000 0.441 560 S N 1.146 116.679 115.700 -0.278 0.000 2.687 560 S HA 0.536 5.026 4.470 0.034 0.000 0.283 560 S C -2.434 172.029 174.600 -0.229 0.000 1.170 560 S CA -1.325 56.663 58.200 -0.353 0.000 1.008 560 S CB 0.793 63.564 63.200 -0.715 0.000 1.026 560 S HN -0.007 nan 8.310 nan 0.000 0.541 561 P HA 0.204 nan 4.420 nan 0.000 0.271 561 P C -0.690 176.482 177.300 -0.214 0.000 1.226 561 P CA -0.365 62.606 63.100 -0.214 0.000 0.765 561 P CB -0.086 31.535 31.700 -0.132 0.000 0.835 562 C N 7.359 126.528 119.300 -0.219 0.000 2.555 562 C HA 0.208 4.688 4.460 0.034 0.000 0.385 562 C C -1.461 173.436 174.990 -0.155 0.000 1.296 562 C CA -0.929 57.950 59.018 -0.232 0.000 1.757 562 C CB -0.453 27.355 27.740 0.114 0.000 2.445 562 C HN 0.528 nan 8.230 nan 0.000 0.571 563 P HA 0.231 nan 4.420 nan 0.000 0.271 563 P C -0.901 176.463 177.300 0.107 0.000 1.218 563 P CA 0.202 63.309 63.100 0.012 0.000 0.780 563 P CB 0.657 32.452 31.700 0.159 0.000 0.901 564 V N 3.071 123.043 119.914 0.097 0.000 2.540 564 V HA 0.242 4.382 4.120 0.034 0.000 0.302 564 V C 0.141 176.307 176.094 0.119 0.000 1.035 564 V CA -0.776 61.582 62.300 0.097 0.000 0.873 564 V CB 2.242 34.088 31.823 0.038 0.000 0.992 564 V HN 0.241 nan 8.190 nan 0.000 0.428 565 V N 3.951 123.970 119.914 0.175 0.000 2.347 565 V HA 0.455 4.595 4.120 0.034 0.000 0.280 565 V C 1.180 177.344 176.094 0.117 0.000 1.021 565 V CA 0.417 62.848 62.300 0.218 0.000 0.847 565 V CB 1.024 32.972 31.823 0.208 0.000 0.990 565 V HN 0.998 nan 8.190 nan 0.000 0.444 566 G N 3.621 112.486 108.800 0.107 0.000 2.459 566 G HA2 0.221 4.201 3.960 0.034 0.000 0.213 566 G HA3 0.221 4.201 3.960 0.034 0.000 0.213 566 G C 0.490 175.441 174.900 0.085 0.000 1.155 566 G CA 0.869 46.010 45.100 0.068 0.000 0.811 566 G HN 0.851 nan 8.290 nan 0.000 0.534 567 S N -1.367 114.417 115.700 0.139 0.000 2.587 567 S HA 0.649 5.139 4.470 0.034 0.000 0.269 567 S C -1.410 173.286 174.600 0.160 0.000 1.154 567 S CA -0.932 57.350 58.200 0.137 0.000 0.824 567 S CB 1.397 64.677 63.200 0.133 0.000 1.118 567 S HN 0.097 nan 8.310 nan 0.000 0.462 568 L N 1.284 122.579 121.223 0.120 0.000 2.322 568 L HA 0.636 4.996 4.340 0.034 0.000 0.281 568 L C -0.081 176.865 176.870 0.126 0.000 1.014 568 L CA -0.427 54.465 54.840 0.088 0.000 0.815 568 L CB 1.692 43.791 42.059 0.066 0.000 1.247 568 L HN 0.850 nan 8.230 nan 0.000 0.421 569 E N 3.259 123.526 120.200 0.111 0.000 2.145 569 E HA 0.398 4.768 4.350 0.034 0.000 0.262 569 E C -1.122 175.524 176.600 0.077 0.000 0.883 569 E CA -0.581 55.899 56.400 0.133 0.000 0.748 569 E CB 2.006 31.847 29.700 0.234 0.000 1.140 569 E HN 0.438 nan 8.360 nan 0.000 0.417 570 V N 2.092 122.062 119.914 0.094 0.000 2.612 570 V HA 0.654 4.794 4.120 0.034 0.000 0.301 570 V C -0.789 175.346 176.094 0.069 0.000 1.046 570 V CA -0.372 61.980 62.300 0.087 0.000 0.946 570 V CB 1.838 33.774 31.823 0.190 0.000 1.003 570 V HN 0.732 nan 8.190 nan 0.000 0.459 571 D N 2.292 122.713 120.400 0.036 0.000 2.645 571 D HA 0.731 5.392 4.640 0.034 0.000 0.228 571 D C -0.036 176.229 176.300 -0.059 0.000 1.148 571 D CA 1.013 55.011 54.000 -0.003 0.000 0.860 571 D CB 1.978 42.786 40.800 0.013 0.000 1.548 571 D HN 1.673 nan 8.370 nan 0.000 0.460 572 G N 1.278 109.958 108.800 -0.200 0.000 2.846 572 G HA2 0.005 3.986 3.960 0.034 0.000 0.660 572 G HA3 0.005 3.986 3.960 0.034 0.000 0.660 572 G C -1.164 173.536 174.900 -0.333 0.000 1.464 572 G CA -0.511 44.401 45.100 -0.313 0.000 0.891 572 G HN 0.699 nan 8.290 nan 0.000 0.552 573 H N -0.140 118.949 119.070 0.032 0.000 2.821 573 H HA 0.720 5.296 4.556 0.033 0.000 0.373 573 H C 0.980 176.328 175.328 0.033 0.000 1.165 573 H CA 0.649 56.721 56.048 0.040 0.000 1.154 573 H CB 0.982 30.767 29.762 0.038 0.000 1.765 573 H HN 2.285 nan 8.280 nan 0.000 0.549 574 G N 1.669 110.574 108.800 0.174 0.000 2.509 574 G HA2 -0.339 3.641 3.960 0.034 0.000 0.259 574 G HA3 -0.339 3.641 3.960 0.034 0.000 0.259 574 G C 0.486 175.421 174.900 0.059 0.000 1.169 574 G CA 0.625 45.785 45.100 0.101 0.000 0.953 574 G HN 0.563 nan 8.290 nan 0.000 0.563 575 E N 1.071 121.289 120.200 0.031 0.000 2.502 575 E HA 0.488 4.858 4.350 0.034 0.000 0.194 575 E C 2.277 178.874 176.600 -0.006 0.000 1.062 575 E CA 1.411 57.813 56.400 0.004 0.000 0.867 575 E CB -0.171 29.527 29.700 -0.002 0.000 0.888 575 E HN 0.978 nan 8.360 nan 0.000 0.510 576 A N 0.943 123.765 122.820 0.003 0.000 2.081 576 A HA 0.043 4.383 4.320 0.034 0.000 0.214 576 A C 1.155 178.728 177.584 -0.019 0.000 1.158 576 A CA 0.100 52.131 52.037 -0.010 0.000 0.724 576 A CB -0.198 18.793 19.000 -0.015 0.000 0.826 576 A HN 0.226 nan 8.150 nan 0.000 0.463 577 S N 1.011 116.703 115.700 -0.013 0.000 2.533 577 S HA 0.512 5.002 4.470 0.034 0.000 0.282 577 S C 0.061 174.617 174.600 -0.073 0.000 1.304 577 S CA -0.371 57.817 58.200 -0.021 0.000 1.063 577 S CB 0.903 64.124 63.200 0.034 0.000 0.881 577 S HN 0.415 nan 8.310 nan 0.000 0.493 578 R N 0.680 121.134 120.500 -0.076 0.000 2.855 578 R HA 0.742 5.103 4.340 0.034 0.000 0.266 578 R C -1.486 174.701 176.300 -0.188 0.000 1.034 578 R CA -0.907 55.103 56.100 -0.151 0.000 0.944 578 R CB 1.940 32.201 30.300 -0.065 0.000 1.219 578 R HN 0.570 nan 8.270 nan 0.000 0.474 579 V N 0.626 120.339 119.914 -0.336 0.000 2.686 579 V HA 0.321 4.461 4.120 0.034 0.000 0.306 579 V C -1.006 174.842 176.094 -0.409 0.000 1.065 579 V CA -0.593 61.550 62.300 -0.262 0.000 0.894 579 V CB 1.988 33.710 31.823 -0.168 0.000 1.004 579 V HN 0.791 nan 8.190 nan 0.000 0.424 580 E N 6.115 126.185 120.200 -0.217 0.000 2.134 580 E HA 0.487 4.857 4.350 0.034 0.000 0.278 580 E C -1.191 175.247 176.600 -0.270 0.000 0.959 580 E CA -0.642 55.644 56.400 -0.190 0.000 0.783 580 E CB 1.239 30.887 29.700 -0.086 0.000 1.095 580 E HN 0.724 nan 8.360 nan 0.000 0.399 581 L N 5.318 126.402 121.223 -0.231 0.000 2.276 581 L HA 0.340 4.700 4.340 0.034 0.000 0.286 581 L C 0.057 176.881 176.870 -0.077 0.000 1.061 581 L CA -0.667 54.098 54.840 -0.125 0.000 0.807 581 L CB 0.651 42.647 42.059 -0.104 0.000 1.177 581 L HN 0.525 nan 8.230 nan 0.000 0.429 582 H N 2.100 121.285 119.070 0.192 0.000 2.457 582 H HA 0.713 5.289 4.556 0.033 0.000 0.335 582 H C 0.288 175.703 175.328 0.144 0.000 1.115 582 H CA -0.083 56.063 56.048 0.164 0.000 1.219 582 H CB 2.301 32.106 29.762 0.072 0.000 1.471 582 H HN 0.860 nan 8.280 nan 0.000 0.491 583 G N 1.548 110.393 108.800 0.075 0.000 2.485 583 G HA2 0.260 4.241 3.960 0.034 0.000 0.182 583 G HA3 0.260 4.241 3.960 0.034 0.000 0.182 583 G C -1.338 173.248 174.900 -0.523 0.000 1.172 583 G CA -0.787 44.193 45.100 -0.200 0.000 0.996 583 G HN 0.521 nan 8.290 nan 0.000 0.496 584 R N -0.435 119.621 120.500 -0.740 0.000 2.643 584 R HA 0.493 4.853 4.340 0.034 0.000 0.269 584 R C -1.212 174.783 176.300 -0.509 0.000 1.037 584 R CA -0.153 55.644 56.100 -0.505 0.000 0.894 584 R CB 1.450 31.625 30.300 -0.207 0.000 1.238 584 R HN 0.529 nan 8.270 nan 0.000 0.459 585 D N 1.650 121.874 120.400 -0.293 0.000 3.017 585 D HA -0.186 4.474 4.640 0.034 0.000 0.220 585 D C -0.642 175.695 176.300 0.061 0.000 1.141 585 D CA 1.132 55.074 54.000 -0.098 0.000 0.848 585 D CB -1.157 39.606 40.800 -0.061 0.000 1.102 585 D HN 0.356 nan 8.370 nan 0.000 0.427 586 F N 0.247 120.257 119.950 0.099 0.000 2.450 586 F HA 0.233 4.780 4.527 0.033 0.000 0.339 586 F C 1.638 177.604 175.800 0.278 0.000 1.146 586 F CA -0.074 58.033 58.000 0.179 0.000 1.267 586 F CB 0.779 39.915 39.000 0.226 0.000 1.178 586 F HN -0.413 nan 8.300 nan 0.000 0.585 587 K N 1.857 122.473 120.400 0.359 0.000 2.482 587 K HA 0.278 4.619 4.320 0.034 0.000 0.257 587 K C -2.295 174.095 176.600 -0.351 0.000 0.969 587 K CA -1.719 54.528 56.287 -0.066 0.000 0.842 587 K CB 1.776 34.234 32.500 -0.068 0.000 1.359 587 K HN 0.074 nan 8.250 nan 0.000 0.441 588 P HA -0.047 nan 4.420 nan 0.000 0.242 588 P C 0.266 177.440 177.300 -0.210 0.000 1.197 588 P CA 0.731 63.470 63.100 -0.603 0.000 0.765 588 P CB -0.064 31.229 31.700 -0.679 0.000 0.936 589 N N -0.626 117.988 118.700 -0.144 0.000 2.268 589 N HA 0.024 4.784 4.740 0.034 0.000 0.204 589 N C -0.087 175.429 175.510 0.010 0.000 1.124 589 N CA 0.069 53.087 53.050 -0.055 0.000 0.838 589 N CB -0.529 37.928 38.487 -0.050 0.000 0.994 589 N HN 0.144 nan 8.380 nan 0.000 0.489 590 L N -0.222 121.016 121.223 0.025 0.000 2.331 590 L HA 0.486 4.846 4.340 0.034 0.000 0.275 590 L C 0.115 177.031 176.870 0.076 0.000 1.022 590 L CA -0.786 54.096 54.840 0.070 0.000 0.812 590 L CB 1.818 43.912 42.059 0.059 0.000 1.257 590 L HN -0.009 nan 8.230 nan 0.000 0.435 591 K N 1.549 122.029 120.400 0.133 0.000 2.427 591 K HA 0.468 4.808 4.320 0.034 0.000 0.252 591 K C -1.202 175.546 176.600 0.246 0.000 0.931 591 K CA -0.636 55.751 56.287 0.166 0.000 0.793 591 K CB 2.588 35.218 32.500 0.217 0.000 1.211 591 K HN 0.398 nan 8.250 nan 0.000 0.426 592 V N 3.356 123.362 119.914 0.153 0.000 2.583 592 V HA 0.423 4.563 4.120 0.034 0.000 0.287 592 V C -1.426 174.846 176.094 0.296 0.000 1.051 592 V CA -0.173 62.232 62.300 0.176 0.000 1.010 592 V CB 0.209 32.035 31.823 0.005 0.000 0.988 592 V HN 0.652 nan 8.190 nan 0.000 0.478 593 W N 5.192 126.502 121.300 0.017 0.000 2.475 593 W HA 0.611 5.291 4.660 0.034 0.000 0.317 593 W C -0.700 175.829 176.519 0.016 0.000 1.046 593 W CA -1.021 56.368 57.345 0.072 0.000 1.215 593 W CB 1.453 30.951 29.460 0.064 0.000 1.335 593 W HN 0.486 nan 8.180 nan 0.000 0.471 594 F N 3.622 123.603 119.950 0.052 0.000 2.375 594 F HA 0.457 5.004 4.527 0.034 0.000 0.362 594 F C 1.327 177.093 175.800 -0.057 0.000 1.129 594 F CA 0.609 58.590 58.000 -0.031 0.000 1.154 594 F CB 0.274 39.214 39.000 -0.100 0.000 1.205 594 F HN 0.677 nan 8.300 nan 0.000 0.513 595 G N 2.916 111.715 108.800 -0.002 0.000 2.629 595 G HA2 -0.317 3.664 3.960 0.034 0.000 0.313 595 G HA3 -0.317 3.664 3.960 0.034 0.000 0.313 595 G C 0.896 176.016 174.900 0.367 0.000 1.217 595 G CA 0.280 45.347 45.100 -0.054 0.000 0.994 595 G HN 1.082 nan 8.290 nan 0.000 0.549 596 A N -0.199 122.888 122.820 0.444 0.000 2.462 596 A HA 0.606 4.947 4.320 0.034 0.000 0.261 596 A C 0.795 178.597 177.584 0.364 0.000 1.323 596 A CA 1.464 53.849 52.037 0.581 0.000 0.913 596 A CB 0.014 19.296 19.000 0.469 0.000 1.028 596 A HN 1.057 nan 8.150 nan 0.000 0.511 597 T N 3.621 118.255 114.554 0.132 0.000 2.821 597 T HA 0.436 4.806 4.350 0.034 0.000 0.307 597 T C -2.925 171.449 174.700 -0.545 0.000 1.034 597 T CA -1.262 60.721 62.100 -0.195 0.000 0.953 597 T CB 1.585 70.409 68.868 -0.074 0.000 0.968 597 T HN 0.191 nan 8.240 nan 0.000 0.462 598 P HA 0.395 nan 4.420 nan 0.000 0.275 598 P C -0.948 176.028 177.300 -0.539 0.000 1.228 598 P CA -0.400 61.900 63.100 -1.332 0.000 0.786 598 P CB 0.982 31.837 31.700 -1.409 0.000 0.927 599 V N 2.480 122.201 119.914 -0.323 0.000 2.686 599 V HA 0.160 4.300 4.120 0.034 0.000 0.306 599 V C 0.244 176.275 176.094 -0.105 0.000 1.065 599 V CA -0.977 61.216 62.300 -0.179 0.000 0.894 599 V CB 1.748 33.498 31.823 -0.122 0.000 1.004 599 V HN 0.590 nan 8.190 nan 0.000 0.424 600 E N 2.028 122.172 120.200 -0.094 0.000 2.652 600 E HA 0.011 4.381 4.350 0.034 0.000 0.255 600 E C -0.402 176.184 176.600 -0.023 0.000 0.952 600 E CA 0.260 56.630 56.400 -0.050 0.000 0.947 600 E CB -0.035 29.637 29.700 -0.047 0.000 0.912 600 E HN 0.584 nan 8.360 nan 0.000 0.489 601 T N 3.283 117.840 114.554 0.004 0.000 2.841 601 T HA 0.309 4.679 4.350 0.034 0.000 0.285 601 T C -0.476 174.256 174.700 0.054 0.000 0.991 601 T CA -0.712 61.401 62.100 0.021 0.000 0.966 601 T CB 1.394 70.274 68.868 0.021 0.000 0.962 601 T HN 0.361 nan 8.240 nan 0.000 0.438 602 T N 3.616 118.213 114.554 0.071 0.000 2.743 602 T HA 0.346 4.716 4.350 0.034 0.000 0.293 602 T C -0.345 174.428 174.700 0.121 0.000 0.945 602 T CA -0.420 61.738 62.100 0.097 0.000 1.030 602 T CB -0.069 68.850 68.868 0.085 0.000 0.912 602 T HN 0.473 nan 8.240 nan 0.000 0.483 603 F N 4.149 124.104 119.950 0.008 0.000 2.438 603 F HA 0.306 4.853 4.527 0.033 0.000 0.360 603 F C 1.203 177.023 175.800 0.034 0.000 1.118 603 F CA -0.668 57.343 58.000 0.018 0.000 1.164 603 F CB 0.386 39.399 39.000 0.023 0.000 1.131 603 F HN 0.509 nan 8.300 nan 0.000 0.527 604 R N 2.362 122.588 120.500 -0.456 0.000 2.103 604 R HA 0.195 4.555 4.340 0.034 0.000 0.212 604 R C 0.154 176.081 176.300 -0.621 0.000 1.107 604 R CA 0.879 56.755 56.100 -0.373 0.000 1.025 604 R CB 0.068 30.253 30.300 -0.192 0.000 0.929 604 R HN 0.683 nan 8.270 nan 0.000 0.456 605 S N -1.037 114.131 115.700 -0.887 0.000 2.703 605 S HA 0.181 4.671 4.470 0.034 0.000 0.273 605 S C -0.124 174.177 174.600 -0.497 0.000 1.178 605 S CA -0.945 56.871 58.200 -0.639 0.000 0.838 605 S CB 1.446 64.515 63.200 -0.219 0.000 1.178 605 S HN 0.076 nan 8.310 nan 0.000 0.494 606 E N 0.916 121.088 120.200 -0.048 0.000 2.511 606 E HA -0.003 4.367 4.350 0.034 0.000 0.196 606 E C 0.597 177.146 176.600 -0.086 0.000 1.066 606 E CA 0.832 57.311 56.400 0.132 0.000 0.871 606 E CB 0.008 29.783 29.700 0.125 0.000 0.863 606 E HN 0.633 nan 8.360 nan 0.000 0.520 607 E N -0.060 120.091 120.200 -0.081 0.000 2.583 607 E HA 0.099 4.469 4.350 0.034 0.000 0.213 607 E C -0.042 176.629 176.600 0.119 0.000 0.989 607 E CA -0.091 56.216 56.400 -0.155 0.000 0.991 607 E CB 0.978 30.618 29.700 -0.099 0.000 1.040 607 E HN -0.058 nan 8.360 nan 0.000 0.481 608 S N 1.026 116.881 115.700 0.258 0.000 2.720 608 S HA 0.562 5.052 4.470 0.034 0.000 0.278 608 S C -1.129 173.505 174.600 0.055 0.000 1.172 608 S CA -0.672 57.625 58.200 0.162 0.000 1.019 608 S CB 0.490 63.696 63.200 0.010 0.000 1.049 608 S HN 0.198 nan 8.310 nan 0.000 0.483 609 L N 4.803 126.007 121.223 -0.033 0.000 2.333 609 L HA 0.656 5.016 4.340 0.034 0.000 0.269 609 L C -0.255 176.583 176.870 -0.054 0.000 1.010 609 L CA -0.969 53.788 54.840 -0.138 0.000 0.818 609 L CB 2.031 43.865 42.059 -0.376 0.000 1.306 609 L HN 0.682 nan 8.230 nan 0.000 0.430 610 H N 1.433 120.438 119.070 -0.108 0.000 2.679 610 H HA 0.597 5.173 4.556 0.034 0.000 0.360 610 H C -1.433 173.860 175.328 -0.058 0.000 1.105 610 H CA -0.434 55.563 56.048 -0.085 0.000 1.196 610 H CB 2.224 31.942 29.762 -0.073 0.000 1.636 610 H HN 0.903 nan 8.280 nan 0.000 0.531 611 C N 1.998 121.072 119.300 -0.376 0.000 3.332 611 C HA 0.652 5.132 4.460 0.034 0.000 0.329 611 C C 0.046 174.881 174.990 -0.258 0.000 1.434 611 C CA -0.904 58.002 59.018 -0.187 0.000 1.314 611 C CB 0.995 28.689 27.740 -0.076 0.000 1.664 611 C HN 0.825 nan 8.230 nan 0.000 0.457 612 S N 0.153 115.746 115.700 -0.179 0.000 2.586 612 S HA 0.686 5.176 4.470 0.034 0.000 0.274 612 S C -0.535 173.837 174.600 -0.380 0.000 1.281 612 S CA -0.470 57.600 58.200 -0.216 0.000 1.035 612 S CB 0.269 63.378 63.200 -0.151 0.000 0.962 612 S HN 0.700 nan 8.310 nan 0.000 0.512 613 I N 3.869 124.181 120.570 -0.430 0.000 2.379 613 I HA 0.263 4.453 4.170 0.034 0.000 0.290 613 I C -1.828 173.958 176.117 -0.552 0.000 1.063 613 I CA -2.061 58.791 61.300 -0.746 0.000 1.351 613 I CB 0.598 38.239 38.000 -0.598 0.000 1.410 613 I HN 0.522 nan 8.210 nan 0.000 0.505 614 P HA 0.227 nan 4.420 nan 0.000 0.272 614 P C -2.607 174.625 177.300 -0.113 0.000 1.223 614 P CA -1.540 61.351 63.100 -0.348 0.000 0.784 614 P CB -0.276 31.202 31.700 -0.371 0.000 0.923 615 P HA -0.047 nan 4.420 nan 0.000 0.268 615 P C 1.367 178.607 177.300 -0.100 0.000 1.205 615 P CA -0.118 62.967 63.100 -0.025 0.000 0.771 615 P CB 0.155 31.828 31.700 -0.044 0.000 0.858 616 V N 1.006 120.779 119.914 -0.235 0.000 2.313 616 V HA -0.315 3.826 4.120 0.034 0.000 0.253 616 V C 1.761 177.719 176.094 -0.227 0.000 1.070 616 V CA 2.520 64.523 62.300 -0.496 0.000 1.057 616 V CB -2.190 29.337 31.823 -0.494 0.000 0.653 616 V HN 0.490 nan 8.190 nan 0.000 0.450 617 S N 0.713 116.339 115.700 -0.124 0.000 2.399 617 S HA -0.265 4.225 4.470 0.034 0.000 0.231 617 S C 1.989 176.567 174.600 -0.037 0.000 1.022 617 S CA 1.843 60.008 58.200 -0.059 0.000 0.983 617 S CB -0.441 62.737 63.200 -0.038 0.000 0.803 617 S HN 0.922 nan 8.310 nan 0.000 0.480 618 Q N 0.577 120.346 119.800 -0.053 0.000 2.402 618 Q HA 0.184 4.544 4.340 0.034 0.000 0.206 618 Q C 1.880 177.869 176.000 -0.018 0.000 0.919 618 Q CA 0.529 56.310 55.803 -0.035 0.000 0.923 618 Q CB -0.081 28.625 28.738 -0.054 0.000 1.048 618 Q HN 0.377 nan 8.270 nan 0.000 0.515 619 V N 0.640 120.532 119.914 -0.036 0.000 2.599 619 V HA 0.077 4.217 4.120 0.034 0.000 0.245 619 V C 0.825 176.977 176.094 0.097 0.000 1.046 619 V CA 0.999 63.300 62.300 0.002 0.000 1.065 619 V CB 0.095 31.915 31.823 -0.005 0.000 0.703 619 V HN 0.305 nan 8.190 nan 0.000 0.464 620 R N 1.417 121.958 120.500 0.069 0.000 2.310 620 R HA 0.400 4.760 4.340 0.034 0.000 0.324 620 R C -0.497 175.878 176.300 0.124 0.000 0.955 620 R CA -0.263 55.934 56.100 0.163 0.000 0.830 620 R CB 0.836 31.191 30.300 0.091 0.000 1.154 620 R HN 0.676 nan 8.270 nan 0.000 0.458 621 N N 1.183 119.975 118.700 0.153 0.000 3.091 621 N HA 0.123 4.884 4.740 0.034 0.000 0.329 621 N C 0.082 175.684 175.510 0.153 0.000 1.430 621 N CA -0.805 52.321 53.050 0.127 0.000 0.755 621 N CB 0.526 39.072 38.487 0.098 0.000 1.626 621 N HN 0.561 nan 8.380 nan 0.000 0.614 622 E N -1.144 119.123 120.200 0.112 0.000 2.204 622 E HA -0.219 4.151 4.350 0.034 0.000 0.195 622 E C 1.103 177.789 176.600 0.142 0.000 0.990 622 E CA 1.084 57.544 56.400 0.099 0.000 0.821 622 E CB -0.251 29.478 29.700 0.048 0.000 0.750 622 E HN 0.497 nan 8.360 nan 0.000 0.477 623 Q N 0.460 120.349 119.800 0.148 0.000 2.123 623 Q HA -0.054 4.306 4.340 0.034 0.000 0.199 623 Q C 2.024 178.171 176.000 0.244 0.000 0.966 623 Q CA 2.130 58.048 55.803 0.191 0.000 0.845 623 Q CB 0.092 28.924 28.738 0.155 0.000 0.907 623 Q HN 0.563 nan 8.270 nan 0.000 0.439 624 T N -4.352 110.270 114.554 0.115 0.000 3.023 624 T HA 0.091 4.461 4.350 0.034 0.000 0.253 624 T C 1.306 175.835 174.700 -0.286 0.000 1.038 624 T CA 0.209 62.196 62.100 -0.188 0.000 0.962 624 T CB -0.197 68.633 68.868 -0.063 0.000 1.018 624 T HN 0.294 nan 8.240 nan 0.000 0.521 625 H N 1.436 120.480 119.070 -0.044 0.000 2.353 625 H HA -0.146 4.430 4.556 0.034 0.000 0.298 625 H C 2.119 177.418 175.328 -0.049 0.000 1.103 625 H CA 2.780 58.827 56.048 -0.001 0.000 1.293 625 H CB -0.378 29.428 29.762 0.073 0.000 1.372 625 H HN 0.676 nan 8.280 nan 0.000 0.501 626 W N 1.253 122.588 121.300 0.059 0.000 2.364 626 W HA -0.199 4.480 4.660 0.032 0.000 0.281 626 W C 1.487 177.931 176.519 -0.125 0.000 1.219 626 W CA 1.419 58.761 57.345 -0.005 0.000 1.220 626 W CB -0.809 28.642 29.460 -0.014 0.000 1.127 626 W HN 0.409 nan 8.180 nan 0.000 0.556 627 M N -1.931 116.946 119.600 -1.206 0.000 2.486 627 M HA 0.208 4.709 4.480 0.034 0.000 0.264 627 M C 0.763 176.658 176.300 -0.674 0.000 1.125 627 M CA 1.060 55.559 55.300 -1.336 0.000 1.144 627 M CB -0.878 30.480 32.600 -2.070 0.000 1.353 627 M HN -0.219 nan 8.290 nan 0.000 0.466 628 F N 1.494 121.253 119.950 -0.319 0.000 2.654 628 F HA 0.359 4.906 4.527 0.033 0.000 0.303 628 F C 0.062 175.754 175.800 -0.180 0.000 1.099 628 F CA -0.556 57.330 58.000 -0.190 0.000 1.270 628 F CB -0.203 38.718 39.000 -0.133 0.000 1.024 628 F HN -0.072 nan 8.300 nan 0.000 0.548 629 T N 0.259 114.761 114.554 -0.088 0.000 2.770 629 T HA 0.167 4.537 4.350 0.034 0.000 0.283 629 T C -0.231 174.442 174.700 -0.046 0.000 0.988 629 T CA -0.661 61.361 62.100 -0.131 0.000 0.957 629 T CB 1.066 69.735 68.868 -0.332 0.000 0.930 629 T HN 0.043 nan 8.240 nan 0.000 0.443 630 N N 2.092 120.779 118.700 -0.021 0.000 2.452 630 N HA 0.063 4.823 4.740 0.034 0.000 0.266 630 N C 1.530 177.042 175.510 0.003 0.000 1.175 630 N CA -0.550 52.498 53.050 -0.003 0.000 0.945 630 N CB 0.533 39.018 38.487 -0.004 0.000 1.063 630 N HN 0.405 nan 8.380 nan 0.000 0.472 631 R N 1.919 122.428 120.500 0.015 0.000 2.153 631 R HA -0.041 4.319 4.340 0.034 0.000 0.218 631 R C 1.119 177.432 176.300 0.021 0.000 1.072 631 R CA 1.166 57.282 56.100 0.028 0.000 0.990 631 R CB -0.349 29.973 30.300 0.037 0.000 0.889 631 R HN 0.606 nan 8.270 nan 0.000 0.452 632 T N 0.481 115.042 114.554 0.012 0.000 2.732 632 T HA -0.103 4.267 4.350 0.034 0.000 0.261 632 T C 2.059 176.763 174.700 0.005 0.000 1.040 632 T CA 1.960 64.065 62.100 0.007 0.000 1.145 632 T CB -0.261 68.609 68.868 0.002 0.000 0.866 632 T HN 0.437 nan 8.240 nan 0.000 0.427 633 T N -1.668 112.887 114.554 0.002 0.000 3.014 633 T HA 0.442 4.812 4.350 0.034 0.000 0.250 633 T C 1.905 176.606 174.700 0.001 0.000 1.060 633 T CA 0.858 62.958 62.100 -0.001 0.000 1.040 633 T CB 0.012 68.876 68.868 -0.008 0.000 0.971 633 T HN 0.591 nan 8.240 nan 0.000 0.497 634 G N 1.649 110.452 108.800 0.004 0.000 2.179 634 G HA2 -0.216 3.764 3.960 0.034 0.000 0.260 634 G HA3 -0.216 3.764 3.960 0.034 0.000 0.260 634 G C -0.271 174.625 174.900 -0.007 0.000 0.977 634 G CA 0.113 45.216 45.100 0.004 0.000 0.641 634 G HN 0.613 nan 8.290 nan 0.000 0.533 635 D N 0.034 120.429 120.400 -0.007 0.000 2.382 635 D HA 0.377 5.037 4.640 0.034 0.000 0.240 635 D C 0.731 177.030 176.300 -0.001 0.000 1.146 635 D CA 0.015 54.013 54.000 -0.003 0.000 0.897 635 D CB 1.519 42.313 40.800 -0.009 0.000 1.197 635 D HN 0.126 nan 8.370 nan 0.000 0.432 636 V N 2.189 122.116 119.914 0.023 0.000 2.385 636 V HA 0.147 4.287 4.120 0.034 0.000 0.269 636 V C 0.311 176.494 176.094 0.148 0.000 1.043 636 V CA -0.172 62.156 62.300 0.048 0.000 0.906 636 V CB 0.485 32.267 31.823 -0.067 0.000 0.995 636 V HN 0.363 nan 8.190 nan 0.000 0.467 637 E N 3.686 123.954 120.200 0.113 0.000 2.191 637 E HA 0.624 4.994 4.350 0.034 0.000 0.263 637 E C -1.017 175.638 176.600 0.091 0.000 0.881 637 E CA -0.616 55.836 56.400 0.085 0.000 0.757 637 E CB 2.546 32.268 29.700 0.036 0.000 1.147 637 E HN 0.585 nan 8.360 nan 0.000 0.414 638 V N 0.413 120.350 119.914 0.038 0.000 2.735 638 V HA 0.689 4.829 4.120 0.034 0.000 0.310 638 V C -2.738 173.321 176.094 -0.058 0.000 1.061 638 V CA -2.872 59.316 62.300 -0.186 0.000 0.913 638 V CB 1.660 33.269 31.823 -0.355 0.000 1.005 638 V HN 0.456 nan 8.190 nan 0.000 0.428 639 P HA 0.422 nan 4.420 nan 0.000 0.278 639 P C -0.837 176.438 177.300 -0.042 0.000 1.238 639 P CA -0.263 62.840 63.100 0.005 0.000 0.794 639 P CB 1.056 32.796 31.700 0.066 0.000 0.955 640 I N 1.986 122.513 120.570 -0.072 0.000 2.315 640 I HA 0.241 4.431 4.170 0.034 0.000 0.291 640 I C 0.631 176.745 176.117 -0.005 0.000 1.006 640 I CA -0.009 61.205 61.300 -0.144 0.000 1.265 640 I CB 0.464 38.318 38.000 -0.242 0.000 1.387 640 I HN 0.274 nan 8.210 nan 0.000 0.475 641 S N 6.847 122.580 115.700 0.056 0.000 2.566 641 S HA 0.725 5.215 4.470 0.034 0.000 0.298 641 S C -0.311 174.358 174.600 0.115 0.000 1.083 641 S CA -0.750 57.515 58.200 0.107 0.000 0.978 641 S CB 2.503 65.765 63.200 0.104 0.000 1.073 641 S HN 0.364 nan 8.310 nan 0.000 0.491 642 L N 2.106 123.415 121.223 0.144 0.000 2.296 642 L HA 0.668 5.028 4.340 0.034 0.000 0.286 642 L C -1.154 175.819 176.870 0.172 0.000 1.023 642 L CA -0.758 54.183 54.840 0.168 0.000 0.812 642 L CB 1.566 43.731 42.059 0.177 0.000 1.223 642 L HN 0.330 nan 8.230 nan 0.000 0.421 643 V N 3.863 123.842 119.914 0.109 0.000 2.531 643 V HA 0.445 4.585 4.120 0.034 0.000 0.301 643 V C 0.082 176.210 176.094 0.056 0.000 1.034 643 V CA -0.718 61.549 62.300 -0.054 0.000 0.865 643 V CB 2.088 33.705 31.823 -0.343 0.000 0.995 643 V HN 0.696 nan 8.190 nan 0.000 0.424 644 R N 2.155 122.663 120.500 0.014 0.000 2.560 644 R HA 0.205 4.565 4.340 0.034 0.000 0.270 644 R C 0.865 177.159 176.300 -0.009 0.000 1.074 644 R CA -0.329 55.798 56.100 0.044 0.000 1.140 644 R CB 0.966 31.300 30.300 0.056 0.000 1.073 644 R HN 0.931 nan 8.270 nan 0.000 0.527 645 D N 0.454 120.857 120.400 0.006 0.000 2.348 645 D HA -0.153 4.507 4.640 0.034 0.000 0.216 645 D C 0.510 176.793 176.300 -0.029 0.000 0.970 645 D CA 0.741 54.743 54.000 0.003 0.000 0.889 645 D CB -0.031 40.773 40.800 0.007 0.000 0.912 645 D HN 0.583 nan 8.370 nan 0.000 0.524 646 D N -1.178 119.189 120.400 -0.054 0.000 2.342 646 D HA 0.225 4.885 4.640 0.034 0.000 0.221 646 D C 1.578 177.795 176.300 -0.138 0.000 1.101 646 D CA 0.246 54.197 54.000 -0.081 0.000 0.837 646 D CB -0.043 40.713 40.800 -0.074 0.000 0.938 646 D HN 0.298 nan 8.370 nan 0.000 0.508 647 G N -0.494 108.207 108.800 -0.165 0.000 2.176 647 G HA2 -0.250 3.730 3.960 0.034 0.000 0.232 647 G HA3 -0.250 3.730 3.960 0.034 0.000 0.232 647 G C 0.151 174.816 174.900 -0.391 0.000 0.986 647 G CA 0.006 44.948 45.100 -0.263 0.000 0.643 647 G HN 0.368 nan 8.290 nan 0.000 0.522 648 V N 1.611 121.302 119.914 -0.372 0.000 2.479 648 V HA 0.423 4.563 4.120 0.034 0.000 0.281 648 V C 0.979 176.676 176.094 -0.661 0.000 1.031 648 V CA -0.311 61.670 62.300 -0.532 0.000 1.038 648 V CB 1.440 32.943 31.823 -0.532 0.000 0.981 648 V HN 0.270 nan 8.190 nan 0.000 0.478 649 V N 6.208 125.713 119.914 -0.681 0.000 2.439 649 V HA 0.367 4.507 4.120 0.034 0.000 0.282 649 V C -0.637 175.156 176.094 -0.502 0.000 1.039 649 V CA -0.517 61.436 62.300 -0.578 0.000 0.913 649 V CB 1.054 32.485 31.823 -0.655 0.000 0.983 649 V HN 0.756 nan 8.190 nan 0.000 0.460 650 Y N 2.133 122.431 120.300 -0.003 0.000 2.464 650 Y HA 0.358 4.928 4.550 0.033 0.000 0.326 650 Y C 0.933 176.905 175.900 0.120 0.000 0.969 650 Y CA -0.510 57.654 58.100 0.106 0.000 1.270 650 Y CB 1.444 39.984 38.460 0.132 0.000 1.103 650 Y HN 0.568 nan 8.280 nan 0.000 0.491 651 S N 1.294 117.166 115.700 0.287 0.000 2.537 651 S HA -0.062 4.428 4.470 0.034 0.000 0.286 651 S C 1.295 176.013 174.600 0.197 0.000 1.299 651 S CA 0.185 58.529 58.200 0.240 0.000 1.067 651 S CB 0.617 63.958 63.200 0.234 0.000 0.864 651 S HN 0.889 nan 8.310 nan 0.000 0.494 652 S N 3.108 118.894 115.700 0.144 0.000 2.461 652 S HA 0.132 4.623 4.470 0.034 0.000 0.228 652 S C 1.658 176.308 174.600 0.083 0.000 1.005 652 S CA 0.715 58.985 58.200 0.117 0.000 0.942 652 S CB -0.434 62.812 63.200 0.078 0.000 0.776 652 S HN 1.471 nan 8.310 nan 0.000 0.514 653 G N 0.160 109.001 108.800 0.068 0.000 2.225 653 G HA2 -0.187 3.793 3.960 0.034 0.000 0.254 653 G HA3 -0.187 3.793 3.960 0.034 0.000 0.254 653 G C -0.234 174.682 174.900 0.026 0.000 0.988 653 G CA 0.326 45.450 45.100 0.040 0.000 0.625 653 G HN 0.499 nan 8.290 nan 0.000 0.527 654 L N 1.177 122.416 121.223 0.026 0.000 2.331 654 L HA 0.797 5.157 4.340 0.034 0.000 0.275 654 L C 0.403 177.275 176.870 0.004 0.000 1.022 654 L CA -0.463 54.386 54.840 0.014 0.000 0.812 654 L CB 1.874 43.942 42.059 0.015 0.000 1.257 654 L HN 0.076 nan 8.230 nan 0.000 0.435 655 T N 2.548 117.105 114.554 0.004 0.000 2.807 655 T HA 0.397 4.767 4.350 0.034 0.000 0.279 655 T C -0.813 173.901 174.700 0.024 0.000 0.993 655 T CA -0.229 61.875 62.100 0.006 0.000 0.970 655 T CB 0.679 69.547 68.868 -0.000 0.000 0.950 655 T HN 0.234 nan 8.240 nan 0.000 0.441 656 F N 3.166 123.042 119.950 -0.124 0.000 2.411 656 F HA 0.571 5.118 4.527 0.034 0.000 0.350 656 F C 0.392 176.155 175.800 -0.063 0.000 1.114 656 F CA -0.449 57.479 58.000 -0.121 0.000 1.135 656 F CB 0.881 39.777 39.000 -0.174 0.000 1.120 656 F HN 0.433 nan 8.300 nan 0.000 0.495 657 S N 5.175 120.322 115.700 -0.921 0.000 2.451 657 S HA 0.280 4.771 4.470 0.034 0.000 0.301 657 S C 0.415 174.423 174.600 -0.987 0.000 1.116 657 S CA -0.492 57.322 58.200 -0.642 0.000 1.093 657 S CB 0.497 63.501 63.200 -0.326 0.000 1.017 657 S HN 0.668 nan 8.310 nan 0.000 0.482 658 Y N 3.009 123.022 120.300 -0.478 0.000 2.509 658 Y HA 0.070 4.640 4.550 0.033 0.000 0.293 658 Y C 2.177 177.972 175.900 -0.175 0.000 1.133 658 Y CA 0.653 58.612 58.100 -0.235 0.000 1.283 658 Y CB 0.005 38.465 38.460 -0.001 0.000 1.001 658 Y HN 0.552 nan 8.280 nan 0.000 0.555 659 K N 0.662 121.017 120.400 -0.076 0.000 2.280 659 K HA -0.047 4.293 4.320 0.034 0.000 0.202 659 K C 0.995 177.535 176.600 -0.101 0.000 1.047 659 K CA 0.478 56.724 56.287 -0.069 0.000 0.942 659 K CB -0.324 32.138 32.500 -0.063 0.000 0.739 659 K HN 0.097 nan 8.250 nan 0.000 0.457 660 S N 0.095 115.684 115.700 -0.186 0.000 2.775 660 S HA 0.094 4.584 4.470 0.034 0.000 0.250 660 S C -0.083 174.502 174.600 -0.026 0.000 1.391 660 S CA 0.086 58.216 58.200 -0.118 0.000 0.972 660 S CB -0.045 63.041 63.200 -0.189 0.000 0.963 660 S HN 0.204 nan 8.310 nan 0.000 0.570 661 L N 0.000 121.278 121.223 0.092 0.000 2.949 661 L HA 0.000 4.360 4.340 0.034 0.000 0.249 661 L CA 0.000 54.945 54.840 0.174 0.000 0.813 661 L CB 0.000 42.172 42.059 0.189 0.000 0.961 661 L HN 0.000 nan 8.230 nan 0.000 0.502