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 3n9p_1_A DATA FIRST_RESID 192 DATA SEQUENCE PKESDRCGGC GKFTHEDXXX XXXXXXXXXX XXXXXXXXXX XXXKKNDFQW DATA SEQUENCE IGCDSCQTWY HFLCSGLEQF EYYLYEKFFC PKCVPHTGHS IRYKVVAPHR DATA SEQUENCE YRWYSPNEKH LGIEVGSKTW IEDFITRENT VPSPTDDEVC IVEDGYEFRR DATA SEQUENCE EFEKLGGADN WGKVFMVKDM DGLNMTMPKP GFDLEDVVKI MGSDYEVDTI DATA SEQUENCE DVYNQSTYSM KLDTFRKLFR DTKNRPLLYN FLSLEFSDNN EMKEIAKPPR DATA SEQUENCE FVQEISMVNR LWPDVSGAEY IKLLQREEYL PEDQRPKVEQ FCLAGMAGSY DATA SEQUENCE TDFHVDFGGS SVYYHILKGE KIFYIAAPTE QNFAAYQAHE TSPDTTTWFG DATA SEQUENCE DIANGAVKRV VIKEGQTLLI PAGWIHAVLT PVDSLVFGGN FLHLGNLEMQ DATA SEQUENCE MRVYHLENAI RKEIRSEEKF YFPNFELLHW MYMRNVLLEK ITEANQEGSD DATA SEQUENCE MREQEKNIWT ASQIMKAEME RWMDRELRLG PEKNAILPTD DKNKIMISVR DATA SEQUENCE KQIEIQTKIQ NAK 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 192 P HA 0.000 nan 4.420 nan 0.000 0.216 192 P C 0.000 177.191 177.300 -0.181 0.000 1.155 192 P CA 0.000 62.880 63.100 -0.368 0.000 0.800 192 P CB 0.000 31.308 31.700 -0.654 0.000 0.726 193 K N 0.647 121.008 120.400 -0.066 0.000 2.218 193 K HA 0.194 4.525 4.320 0.018 0.000 0.276 193 K C 0.856 177.604 176.600 0.248 0.000 1.022 193 K CA -0.200 56.125 56.287 0.063 0.000 0.946 193 K CB 0.567 33.081 32.500 0.022 0.000 1.000 193 K HN 0.241 nan 8.250 nan 0.000 0.468 194 E N 0.937 121.260 120.200 0.206 0.000 2.347 194 E HA -0.108 4.253 4.350 0.018 0.000 0.196 194 E C 1.308 177.961 176.600 0.089 0.000 1.008 194 E CA 0.950 57.460 56.400 0.183 0.000 0.852 194 E CB 0.170 29.931 29.700 0.101 0.000 0.783 194 E HN 0.697 nan 8.360 nan 0.000 0.505 195 S N 0.323 116.077 115.700 0.091 0.000 2.522 195 S HA -0.050 4.431 4.470 0.018 0.000 0.227 195 S C 0.844 175.512 174.600 0.113 0.000 0.986 195 S CA 0.393 58.647 58.200 0.089 0.000 0.929 195 S CB 0.127 63.385 63.200 0.096 0.000 0.769 195 S HN -0.058 nan 8.310 nan 0.000 0.529 196 D N 1.489 121.926 120.400 0.062 0.000 2.491 196 D HA 0.230 4.881 4.640 0.018 0.000 0.228 196 D C 0.104 176.380 176.300 -0.040 0.000 1.183 196 D CA 0.006 53.942 54.000 -0.106 0.000 0.827 196 D CB 0.122 40.827 40.800 -0.159 0.000 0.989 196 D HN 0.397 nan 8.370 nan 0.000 0.494 197 R N 0.412 120.865 120.500 -0.077 0.000 2.445 197 R HA 0.381 4.732 4.340 0.018 0.000 0.308 197 R C -0.550 175.683 176.300 -0.112 0.000 0.961 197 R CA -0.575 55.338 56.100 -0.311 0.000 0.862 197 R CB 1.345 31.192 30.300 -0.754 0.000 1.144 197 R HN 0.064 nan 8.270 nan 0.000 0.447 198 C N 3.130 122.429 119.300 -0.002 0.000 2.689 198 C HA 0.608 5.079 4.460 0.018 0.000 0.409 198 C C 1.334 176.217 174.990 -0.179 0.000 1.293 198 C CA 1.451 60.407 59.018 -0.104 0.000 2.136 198 C CB 0.052 27.589 27.740 -0.338 0.000 2.719 198 C HN 1.024 nan 8.230 nan 0.000 0.644 199 G N 2.149 110.814 108.800 -0.225 0.000 3.815 199 G HA2 0.493 4.464 3.960 0.018 0.000 0.112 199 G HA3 0.493 4.464 3.960 0.018 0.000 0.112 199 G C 0.113 174.885 174.900 -0.213 0.000 2.124 199 G CA 0.653 45.479 45.100 -0.456 0.000 0.991 199 G HN 2.013 nan 8.290 nan 0.000 0.287 200 G N -2.270 106.609 108.800 0.130 0.000 2.333 200 G HA2 0.464 4.435 3.960 0.018 0.000 0.288 200 G HA3 0.464 4.435 3.960 0.018 0.000 0.288 200 G C 0.881 175.845 174.900 0.106 0.000 1.286 200 G CA 1.503 46.661 45.100 0.096 0.000 0.865 200 G HN 2.044 nan 8.290 nan 0.000 0.506 201 C N -1.302 118.039 119.300 0.068 0.000 5.812 201 C HA -0.159 4.312 4.460 0.018 0.000 0.320 201 C C 2.530 177.520 174.990 0.001 0.000 2.365 201 C CA 2.389 61.433 59.018 0.044 0.000 2.127 201 C CB -1.307 26.508 27.740 0.125 0.000 3.138 201 C HN 3.105 nan 8.230 nan 0.000 0.317 202 G N 1.569 110.348 108.800 -0.035 0.000 2.452 202 G HA2 -0.250 3.721 3.960 0.018 0.000 0.311 202 G HA3 -0.250 3.721 3.960 0.018 0.000 0.311 202 G C 0.113 174.940 174.900 -0.120 0.000 0.841 202 G CA 1.657 46.703 45.100 -0.091 0.000 0.907 202 G HN 0.915 nan 8.290 nan 0.000 0.502 203 K N -1.917 118.434 120.400 -0.082 0.000 2.400 203 K HA 0.570 4.901 4.320 0.018 0.000 0.246 203 K C 0.242 176.848 176.600 0.010 0.000 0.995 203 K CA -1.147 55.118 56.287 -0.036 0.000 0.840 203 K CB 1.126 33.672 32.500 0.076 0.000 1.293 203 K HN -0.080 nan 8.250 nan 0.000 0.445 204 F N 0.551 120.634 119.950 0.222 0.000 2.270 204 F HA 0.023 4.560 4.527 0.017 0.000 0.295 204 F C 1.090 177.196 175.800 0.511 0.000 1.087 204 F CA 0.718 58.893 58.000 0.292 0.000 1.365 204 F CB 0.598 39.694 39.000 0.160 0.000 1.056 204 F HN 0.297 nan 8.300 nan 0.000 0.506 205 T N -0.467 114.420 114.554 0.555 0.000 2.840 205 T HA 0.133 4.494 4.350 0.018 0.000 0.287 205 T C -0.943 173.847 174.700 0.150 0.000 0.991 205 T CA -0.478 61.877 62.100 0.425 0.000 0.964 205 T CB 0.815 69.866 68.868 0.306 0.000 0.954 205 T HN -0.008 nan 8.240 nan 0.000 0.438 206 H N 4.464 123.306 119.070 -0.380 0.000 2.955 206 H HA 0.045 4.613 4.556 0.020 0.000 0.290 206 H C 1.529 176.633 175.328 -0.372 0.000 1.047 206 H CA 0.297 55.938 56.048 -0.679 0.000 1.484 206 H CB 0.681 29.620 29.762 -1.373 0.000 1.501 206 H HN 0.884 nan 8.280 nan 0.000 0.521 207 E N 3.037 123.071 120.200 -0.277 0.000 2.464 207 E HA -0.360 4.001 4.350 0.018 0.000 0.250 207 E C 0.059 176.623 176.600 -0.060 0.000 1.063 207 E CA 1.780 58.106 56.400 -0.123 0.000 1.155 207 E CB -0.556 29.058 29.700 -0.144 0.000 1.041 207 E HN 0.630 nan 8.360 nan 0.000 0.495 236 K N 1.447 121.810 120.400 -0.061 0.000 2.276 236 K HA 0.253 4.584 4.320 0.018 0.000 0.283 236 K C 0.198 176.738 176.600 -0.101 0.000 1.044 236 K CA 0.109 56.350 56.287 -0.077 0.000 0.944 236 K CB 1.243 33.719 32.500 -0.041 0.000 1.012 236 K HN 0.408 nan 8.250 nan 0.000 0.472 237 N N 2.399 120.966 118.700 -0.221 0.000 2.381 237 N HA -0.185 4.566 4.740 0.018 0.000 0.182 237 N C -0.467 174.967 175.510 -0.127 0.000 1.025 237 N CA 1.137 54.026 53.050 -0.269 0.000 0.888 237 N CB 0.069 38.128 38.487 -0.714 0.000 0.965 237 N HN 0.915 nan 8.380 nan 0.000 0.438 238 D N -1.777 118.556 120.400 -0.112 0.000 5.134 238 D HA -0.282 4.369 4.640 0.018 0.000 0.314 238 D C -1.027 175.229 176.300 -0.073 0.000 2.492 238 D CA 0.784 54.806 54.000 0.037 0.000 1.177 238 D CB -0.806 40.085 40.800 0.151 0.000 1.155 238 D HN 0.062 nan 8.370 nan 0.000 1.318 239 F N 1.663 121.648 119.950 0.058 0.000 2.640 239 F HA 0.281 4.818 4.527 0.016 0.000 0.354 239 F C 1.046 176.961 175.800 0.191 0.000 1.213 239 F CA 0.225 58.294 58.000 0.115 0.000 1.314 239 F CB -0.020 39.078 39.000 0.163 0.000 1.679 239 F HN 0.068 nan 8.300 nan 0.000 0.622 240 Q N 0.288 120.177 119.800 0.149 0.000 2.365 240 Q HA 0.466 4.817 4.340 0.018 0.000 0.269 240 Q C -1.300 174.555 176.000 -0.242 0.000 1.061 240 Q CA -0.701 55.242 55.803 0.233 0.000 0.816 240 Q CB 2.422 31.517 28.738 0.595 0.000 1.325 240 Q HN 0.409 nan 8.270 nan 0.000 0.446 241 W N 2.042 123.064 121.300 -0.463 0.000 3.017 241 W HA 0.735 5.403 4.660 0.013 0.000 0.341 241 W C -0.793 175.257 176.519 -0.781 0.000 1.180 241 W CA -0.522 56.532 57.345 -0.486 0.000 1.097 241 W CB 1.268 30.616 29.460 -0.186 0.000 1.468 241 W HN 0.429 nan 8.180 nan 0.000 0.584 242 I N 1.029 121.620 120.570 0.035 0.000 2.680 242 I HA 0.617 4.798 4.170 0.018 0.000 0.291 242 I C -0.457 175.798 176.117 0.231 0.000 1.244 242 I CA -0.603 60.720 61.300 0.038 0.000 1.042 242 I CB 1.510 39.273 38.000 -0.395 0.000 1.277 242 I HN 0.498 nan 8.210 nan 0.000 0.423 243 G N 5.385 114.047 108.800 -0.231 0.000 2.348 243 G HA2 0.399 4.370 3.960 0.018 0.000 0.312 243 G HA3 0.399 4.370 3.960 0.018 0.000 0.312 243 G C -0.791 174.065 174.900 -0.074 0.000 1.126 243 G CA -0.383 44.298 45.100 -0.698 0.000 0.865 243 G HN 0.707 nan 8.290 nan 0.000 0.474 244 C N 2.503 121.821 119.300 0.030 0.000 2.629 244 C HA 0.201 4.672 4.460 0.018 0.000 0.410 244 C C 0.806 175.787 174.990 -0.015 0.000 1.339 244 C CA -0.708 58.349 59.018 0.065 0.000 1.810 244 C CB -0.471 27.280 27.740 0.018 0.000 2.549 244 C HN 0.728 nan 8.230 nan 0.000 0.589 245 D N 3.626 124.059 120.400 0.053 0.000 2.400 245 D HA 0.037 4.689 4.640 0.018 0.000 0.243 245 D C 1.022 177.378 176.300 0.092 0.000 1.184 245 D CA 0.510 54.533 54.000 0.039 0.000 0.853 245 D CB 0.559 41.368 40.800 0.016 0.000 0.944 245 D HN 0.654 nan 8.370 nan 0.000 0.501 246 S N -0.632 115.101 115.700 0.055 0.000 4.198 246 S HA -0.059 4.422 4.470 0.018 0.000 0.202 246 S C 1.789 176.384 174.600 -0.008 0.000 1.124 246 S CA 0.214 58.435 58.200 0.035 0.000 1.050 246 S CB -0.317 62.873 63.200 -0.017 0.000 1.401 246 S HN 0.480 nan 8.310 nan 0.000 0.589 247 C N 3.105 122.393 119.300 -0.020 0.000 2.562 247 C HA 0.398 4.869 4.460 0.018 0.000 0.266 247 C C 0.943 175.911 174.990 -0.037 0.000 1.382 247 C CA 0.470 59.478 59.018 -0.016 0.000 1.742 247 C CB -0.853 26.891 27.740 0.007 0.000 1.812 247 C HN 0.630 nan 8.230 nan 0.000 0.559 248 Q N 1.049 120.811 119.800 -0.063 0.000 2.452 248 Q HA -0.197 4.154 4.340 0.018 0.000 0.248 248 Q C 0.392 176.272 176.000 -0.200 0.000 0.874 248 Q CA 1.905 57.629 55.803 -0.132 0.000 1.208 248 Q CB -2.903 25.783 28.738 -0.087 0.000 1.569 248 Q HN 1.000 nan 8.270 nan 0.000 0.579 249 T N -3.340 111.129 114.554 -0.142 0.000 2.922 249 T HA 0.519 4.880 4.350 0.018 0.000 0.285 249 T C -0.008 174.569 174.700 -0.206 0.000 1.005 249 T CA -0.704 61.300 62.100 -0.160 0.000 1.061 249 T CB 1.116 69.889 68.868 -0.159 0.000 1.007 249 T HN 0.245 nan 8.240 nan 0.000 0.502 250 W N 1.223 122.482 121.300 -0.069 0.000 2.365 250 W HA 0.550 5.216 4.660 0.010 0.000 0.316 250 W C -0.676 175.846 176.519 0.005 0.000 1.164 250 W CA -0.693 56.683 57.345 0.051 0.000 1.204 250 W CB 0.717 30.167 29.460 -0.018 0.000 1.213 250 W HN 0.630 nan 8.180 nan 0.000 0.539 251 Y N 0.868 121.460 120.300 0.487 0.000 2.468 251 Y HA 0.284 4.844 4.550 0.017 0.000 0.342 251 Y C 0.370 176.312 175.900 0.070 0.000 1.021 251 Y CA -1.180 57.072 58.100 0.253 0.000 1.079 251 Y CB 1.223 39.812 38.460 0.214 0.000 1.226 251 Y HN 0.324 nan 8.280 nan 0.000 0.460 252 H N 1.888 120.910 119.070 -0.080 0.000 2.871 252 H HA 0.000 4.567 4.556 0.017 0.000 0.355 252 H C 0.508 175.753 175.328 -0.138 0.000 1.092 252 H CA 0.190 55.946 56.048 -0.487 0.000 1.420 252 H CB 0.719 30.251 29.762 -0.383 0.000 1.400 252 H HN 0.787 nan 8.280 nan 0.000 0.604 253 F N 1.049 120.934 119.950 -0.107 0.000 2.120 253 F HA -0.263 4.271 4.527 0.011 0.000 0.300 253 F C 1.856 177.685 175.800 0.049 0.000 1.095 253 F CA 0.876 58.813 58.000 -0.105 0.000 1.249 253 F CB -0.012 38.832 39.000 -0.259 0.000 0.995 253 F HN 0.477 nan 8.300 nan 0.000 0.480 254 L N -1.471 119.857 121.223 0.175 0.000 2.478 254 L HA -0.148 4.203 4.340 0.018 0.000 0.223 254 L C 1.525 178.505 176.870 0.184 0.000 1.140 254 L CA 0.201 55.114 54.840 0.121 0.000 0.842 254 L CB -0.650 41.373 42.059 -0.060 0.000 0.953 254 L HN 0.285 nan 8.230 nan 0.000 0.452 255 C N -1.206 118.239 119.300 0.242 0.000 2.906 255 C HA 0.053 4.524 4.460 0.018 0.000 0.274 255 C C 2.809 177.951 174.990 0.254 0.000 1.257 255 C CA 0.328 59.514 59.018 0.279 0.000 1.695 255 C CB -0.667 27.285 27.740 0.354 0.000 1.958 255 C HN 0.620 nan 8.230 nan 0.000 0.619 256 S N 0.649 116.476 115.700 0.211 0.000 2.461 256 S HA 0.234 4.715 4.470 0.018 0.000 0.228 256 S C 1.761 176.429 174.600 0.113 0.000 1.005 256 S CA 1.550 59.815 58.200 0.108 0.000 0.942 256 S CB -0.348 62.947 63.200 0.159 0.000 0.776 256 S HN 1.036 nan 8.310 nan 0.000 0.514 257 G N 0.710 109.592 108.800 0.136 0.000 2.217 257 G HA2 -0.218 3.753 3.960 0.018 0.000 0.246 257 G HA3 -0.218 3.753 3.960 0.018 0.000 0.246 257 G C 0.014 174.988 174.900 0.122 0.000 0.990 257 G CA 0.258 45.427 45.100 0.115 0.000 0.627 257 G HN 0.547 nan 8.290 nan 0.000 0.522 258 L N 1.035 122.355 121.223 0.162 0.000 2.418 258 L HA 0.517 4.868 4.340 0.018 0.000 0.265 258 L C 0.737 177.583 176.870 -0.039 0.000 1.143 258 L CA -0.481 54.413 54.840 0.089 0.000 0.809 258 L CB 0.713 42.883 42.059 0.185 0.000 1.124 258 L HN 0.235 nan 8.230 nan 0.000 0.456 259 E N 0.743 120.789 120.200 -0.257 0.000 2.248 259 E HA 0.077 4.438 4.350 0.018 0.000 0.272 259 E C 0.179 176.309 176.600 -0.784 0.000 1.008 259 E CA -0.528 55.687 56.400 -0.309 0.000 0.856 259 E CB 1.570 31.285 29.700 0.024 0.000 1.120 259 E HN 0.504 nan 8.360 nan 0.000 0.397 260 Q N 1.729 121.113 119.800 -0.693 0.000 2.133 260 Q HA -0.231 4.120 4.340 0.018 0.000 0.208 260 Q C 1.741 177.259 176.000 -0.804 0.000 0.991 260 Q CA 1.989 57.172 55.803 -1.033 0.000 0.867 260 Q CB -0.230 28.327 28.738 -0.301 0.000 0.911 260 Q HN 0.737 nan 8.270 nan 0.000 0.417 261 F N -0.497 119.182 119.950 -0.453 0.000 2.583 261 F HA -0.012 4.525 4.527 0.018 0.000 0.297 261 F C 1.199 176.726 175.800 -0.456 0.000 1.131 261 F CA 0.796 58.551 58.000 -0.407 0.000 1.467 261 F CB -0.087 38.888 39.000 -0.042 0.000 1.097 261 F HN 0.015 nan 8.300 nan 0.000 0.586 262 E N -0.968 118.549 120.200 -1.138 0.000 2.472 262 E HA -0.036 4.325 4.350 0.018 0.000 0.196 262 E C 1.178 177.453 176.600 -0.541 0.000 1.033 262 E CA -0.049 55.779 56.400 -0.954 0.000 0.886 262 E CB -0.153 29.039 29.700 -0.847 0.000 0.944 262 E HN 0.416 nan 8.360 nan 0.000 0.492 263 Y N -0.513 119.527 120.300 -0.433 0.000 2.403 263 Y HA -0.204 4.355 4.550 0.015 0.000 0.291 263 Y C 1.789 177.609 175.900 -0.132 0.000 1.143 263 Y CA 0.643 58.599 58.100 -0.239 0.000 1.257 263 Y CB -0.535 37.739 38.460 -0.311 0.000 0.984 263 Y HN 0.293 nan 8.280 nan 0.000 0.550 264 Y N -3.232 116.970 120.300 -0.164 0.000 2.481 264 Y HA 0.389 4.952 4.550 0.022 0.000 0.247 264 Y C 1.116 176.877 175.900 -0.232 0.000 1.151 264 Y CA -0.218 57.764 58.100 -0.196 0.000 1.238 264 Y CB -0.684 37.641 38.460 -0.225 0.000 1.179 264 Y HN -0.069 nan 8.280 nan 0.000 0.524 265 L N -0.323 120.441 121.223 -0.764 0.000 2.270 265 L HA 0.063 4.414 4.340 0.018 0.000 0.210 265 L C -0.279 176.393 176.870 -0.330 0.000 1.104 265 L CA 0.335 54.749 54.840 -0.711 0.000 0.804 265 L CB -0.178 41.308 42.059 -0.955 0.000 0.937 265 L HN 0.105 nan 8.230 nan 0.000 0.450 266 Y N -0.251 119.997 120.300 -0.086 0.000 2.328 266 Y HA 0.158 4.720 4.550 0.020 0.000 0.337 266 Y C 1.170 176.748 175.900 -0.536 0.000 1.008 266 Y CA -1.157 56.811 58.100 -0.219 0.000 1.129 266 Y CB 1.064 39.457 38.460 -0.112 0.000 1.185 266 Y HN -0.073 nan 8.280 nan 0.000 0.476 267 E N 2.271 121.955 120.200 -0.860 0.000 2.072 267 E HA -0.041 4.320 4.350 0.018 0.000 0.190 267 E C -0.262 176.089 176.600 -0.414 0.000 0.982 267 E CA 0.953 56.736 56.400 -1.028 0.000 0.803 267 E CB 0.345 29.466 29.700 -0.965 0.000 0.755 267 E HN 0.517 nan 8.360 nan 0.000 0.453 268 K N -0.091 120.075 120.400 -0.390 0.000 2.221 268 K HA 0.370 4.701 4.320 0.018 0.000 0.258 268 K C -1.363 174.942 176.600 -0.491 0.000 0.944 268 K CA -0.663 55.303 56.287 -0.536 0.000 0.823 268 K CB 1.913 33.846 32.500 -0.945 0.000 1.113 268 K HN -0.029 nan 8.250 nan 0.000 0.431 269 F N 3.105 122.780 119.950 -0.459 0.000 2.670 269 F HA 0.314 4.853 4.527 0.021 0.000 0.332 269 F C -1.306 174.574 175.800 0.134 0.000 1.179 269 F CA -0.432 57.492 58.000 -0.127 0.000 1.076 269 F CB 0.751 39.715 39.000 -0.061 0.000 1.322 269 F HN 0.763 nan 8.300 nan 0.000 0.515 270 F N 4.522 124.034 119.950 -0.730 0.000 2.468 270 F HA -0.208 4.333 4.527 0.023 0.000 0.337 270 F C 0.730 175.845 175.800 -1.143 0.000 0.938 270 F CA -0.174 57.375 58.000 -0.753 0.000 1.761 270 F CB -1.369 37.364 39.000 -0.445 0.000 2.088 270 F HN 0.845 nan 8.300 nan 0.000 0.506 271 C N -0.740 117.938 119.300 -1.037 0.000 2.713 271 C HA 0.301 4.772 4.460 0.018 0.000 0.330 271 C C -0.435 174.265 174.990 -0.484 0.000 1.416 271 C CA -0.354 58.123 59.018 -0.902 0.000 2.351 271 C CB 0.585 27.948 27.740 -0.628 0.000 2.388 271 C HN 0.265 nan 8.230 nan 0.000 0.729 272 P HA -0.050 nan 4.420 nan 0.000 0.215 272 P C 1.058 178.256 177.300 -0.170 0.000 1.153 272 P CA 1.779 64.764 63.100 -0.192 0.000 0.853 272 P CB -0.110 31.528 31.700 -0.103 0.000 0.788 273 K N -1.878 118.458 120.400 -0.107 0.000 2.589 273 K HA 0.018 4.349 4.320 0.018 0.000 0.192 273 K C 1.060 177.605 176.600 -0.091 0.000 1.029 273 K CA 0.565 56.830 56.287 -0.037 0.000 1.031 273 K CB -0.665 31.869 32.500 0.058 0.000 0.821 273 K HN 0.210 nan 8.250 nan 0.000 0.502 274 C N -2.630 116.450 119.300 -0.368 0.000 3.685 274 C HA 0.192 4.663 4.460 0.018 0.000 0.513 274 C C 2.130 176.431 174.990 -1.147 0.000 1.448 274 C CA -0.452 58.103 59.018 -0.773 0.000 2.275 274 C CB -0.075 27.387 27.740 -0.464 0.000 3.373 274 C HN 0.144 nan 8.230 nan 0.000 0.627 275 V N 2.762 122.241 119.914 -0.725 0.000 2.295 275 V HA -0.119 4.012 4.120 0.018 0.000 0.246 275 V C -0.587 175.154 176.094 -0.588 0.000 1.049 275 V CA 2.396 64.312 62.300 -0.638 0.000 1.024 275 V CB -1.334 30.224 31.823 -0.443 0.000 0.648 275 V HN 0.350 nan 8.190 nan 0.000 0.447 276 P HA -0.130 nan 4.420 nan 0.000 0.226 276 P C 0.799 177.964 177.300 -0.224 0.000 1.146 276 P CA 1.458 64.385 63.100 -0.289 0.000 0.773 276 P CB -0.185 31.422 31.700 -0.156 0.000 0.772 277 H N -5.907 113.027 119.070 -0.228 0.000 3.398 277 H HA 0.357 4.924 4.556 0.018 0.000 0.260 277 H C 0.656 175.826 175.328 -0.262 0.000 1.189 277 H CA 0.129 56.056 56.048 -0.203 0.000 1.145 277 H CB 0.242 29.907 29.762 -0.161 0.000 1.599 277 H HN -0.166 nan 8.280 nan 0.000 0.615 278 T N -0.070 114.175 114.554 -0.514 0.000 2.958 278 T HA 0.423 4.784 4.350 0.018 0.000 0.256 278 T C 0.769 175.132 174.700 -0.563 0.000 0.983 278 T CA 0.804 62.541 62.100 -0.605 0.000 0.924 278 T CB 0.110 68.325 68.868 -1.089 0.000 1.136 278 T HN 0.858 nan 8.240 nan 0.000 0.506 279 G N 1.223 109.740 108.800 -0.470 0.000 2.699 279 G HA2 -0.087 3.884 3.960 0.018 0.000 0.686 279 G HA3 -0.087 3.884 3.960 0.018 0.000 0.686 279 G C -0.963 173.780 174.900 -0.262 0.000 1.301 279 G CA -0.860 44.062 45.100 -0.297 0.000 0.816 279 G HN 0.471 nan 8.290 nan 0.000 0.595 280 H N 0.251 119.310 119.070 -0.018 0.000 2.790 280 H HA 0.345 4.911 4.556 0.018 0.000 0.358 280 H C 1.401 176.797 175.328 0.113 0.000 1.103 280 H CA 0.713 56.761 56.048 0.000 0.000 1.426 280 H CB 0.751 30.504 29.762 -0.015 0.000 1.424 280 H HN 0.590 nan 8.280 nan 0.000 0.599 281 S N 1.675 117.439 115.700 0.106 0.000 2.571 281 S HA -0.068 4.413 4.470 0.018 0.000 0.298 281 S C 0.584 175.043 174.600 -0.235 0.000 1.280 281 S CA -0.222 57.856 58.200 -0.202 0.000 1.052 281 S CB -0.033 62.639 63.200 -0.880 0.000 0.799 281 S HN 0.268 nan 8.310 nan 0.000 0.501 282 I N 4.162 124.527 120.570 -0.341 0.000 2.312 282 I HA 0.213 4.394 4.170 0.018 0.000 0.291 282 I C 0.877 176.985 176.117 -0.015 0.000 1.031 282 I CA -0.110 61.104 61.300 -0.143 0.000 1.293 282 I CB 0.553 38.428 38.000 -0.209 0.000 1.403 282 I HN 0.558 nan 8.210 nan 0.000 0.484 283 R N 4.880 125.494 120.500 0.189 0.000 2.500 283 R HA 0.401 4.752 4.340 0.018 0.000 0.275 283 R C -0.732 175.660 176.300 0.155 0.000 1.051 283 R CA -0.702 55.555 56.100 0.262 0.000 1.088 283 R CB 0.319 30.816 30.300 0.329 0.000 1.063 283 R HN 0.230 nan 8.270 nan 0.000 0.511 284 Y N 1.165 121.581 120.300 0.193 0.000 2.709 284 Y HA -0.067 4.505 4.550 0.036 0.000 0.348 284 Y C 0.735 176.838 175.900 0.339 0.000 1.267 284 Y CA 0.621 58.847 58.100 0.210 0.000 1.486 284 Y CB 0.475 39.009 38.460 0.122 0.000 1.356 284 Y HN 0.351 nan 8.280 nan 0.000 0.639 285 K N 1.217 121.901 120.400 0.474 0.000 2.276 285 K HA 0.260 4.591 4.320 0.018 0.000 0.283 285 K C -0.824 176.068 176.600 0.487 0.000 1.044 285 K CA -0.590 55.923 56.287 0.378 0.000 0.944 285 K CB 0.935 33.585 32.500 0.251 0.000 1.012 285 K HN 0.319 nan 8.250 nan 0.000 0.472 286 V N 4.695 124.864 119.914 0.426 0.000 2.357 286 V HA -0.078 4.053 4.120 0.018 0.000 0.239 286 V C 1.290 177.559 176.094 0.292 0.000 1.168 286 V CA 0.375 62.931 62.300 0.427 0.000 1.262 286 V CB -0.382 31.518 31.823 0.129 0.000 1.314 286 V HN 0.674 nan 8.190 nan 0.000 0.486 287 V N 3.210 123.305 119.914 0.302 0.000 2.788 287 V HA 0.177 4.308 4.120 0.018 0.000 0.251 287 V C 1.329 177.511 176.094 0.146 0.000 1.068 287 V CA 1.515 63.924 62.300 0.182 0.000 1.090 287 V CB 0.424 32.333 31.823 0.143 0.000 0.710 287 V HN 0.851 nan 8.190 nan 0.000 0.467 288 A N 0.048 122.957 122.820 0.148 0.000 2.984 288 A HA 0.603 4.934 4.320 0.018 0.000 0.320 288 A C -2.268 175.367 177.584 0.086 0.000 1.142 288 A CA -0.777 51.315 52.037 0.092 0.000 0.772 288 A CB 0.634 19.566 19.000 -0.113 0.000 1.195 288 A HN 0.217 nan 8.150 nan 0.000 0.459 289 P HA -0.072 nan 4.420 nan 0.000 0.242 289 P C 0.653 177.990 177.300 0.062 0.000 1.197 289 P CA 1.015 64.155 63.100 0.066 0.000 0.765 289 P CB -0.224 31.468 31.700 -0.013 0.000 0.936 290 H N -2.552 116.500 119.070 -0.030 0.000 2.672 290 H HA 0.350 4.921 4.556 0.026 0.000 0.277 290 H C 0.209 175.471 175.328 -0.110 0.000 1.074 290 H CA -0.295 55.726 56.048 -0.045 0.000 1.173 290 H CB 0.253 29.993 29.762 -0.036 0.000 1.558 290 H HN -0.110 nan 8.280 nan 0.000 0.539 291 R N 0.278 120.504 120.500 -0.457 0.000 2.832 291 R HA 0.229 4.580 4.340 0.018 0.000 0.271 291 R C 0.322 176.509 176.300 -0.188 0.000 0.996 291 R CA -0.859 54.957 56.100 -0.474 0.000 0.977 291 R CB 0.656 30.634 30.300 -0.536 0.000 1.168 291 R HN 0.153 nan 8.270 nan 0.000 0.482 292 Y N 0.772 121.021 120.300 -0.084 0.000 2.242 292 Y HA -0.017 4.537 4.550 0.006 0.000 0.291 292 Y C 1.116 176.954 175.900 -0.103 0.000 1.137 292 Y CA 0.676 58.781 58.100 0.008 0.000 1.181 292 Y CB 0.205 38.638 38.460 -0.044 0.000 0.989 292 Y HN 0.088 nan 8.280 nan 0.000 0.527 293 R N 2.182 122.527 120.500 -0.258 0.000 4.138 293 R HA -0.022 4.330 4.340 0.018 0.000 0.206 293 R C 0.479 176.175 176.300 -1.007 0.000 1.667 293 R CA -0.199 55.334 56.100 -0.944 0.000 1.481 293 R CB -0.603 29.202 30.300 -0.826 0.000 1.388 293 R HN 0.565 nan 8.270 nan 0.000 0.776 294 W N 0.718 121.782 121.300 -0.395 0.000 2.421 294 W HA -0.217 4.473 4.660 0.050 0.000 0.270 294 W C 0.489 176.915 176.519 -0.155 0.000 1.233 294 W CA 0.412 57.636 57.345 -0.201 0.000 1.226 294 W CB -0.726 28.734 29.460 -0.001 0.000 1.121 294 W HN 0.419 nan 8.180 nan 0.000 0.579 295 Y N 1.123 121.105 120.300 -0.530 0.000 2.529 295 Y HA 0.449 4.990 4.550 -0.014 0.000 0.290 295 Y C 0.768 176.478 175.900 -0.316 0.000 1.177 295 Y CA -0.234 57.592 58.100 -0.456 0.000 1.305 295 Y CB -1.124 36.684 38.460 -1.085 0.000 1.047 295 Y HN -0.178 nan 8.280 nan 0.000 0.522 296 S N 1.938 117.331 115.700 -0.512 0.000 2.438 296 S HA 0.366 4.847 4.470 0.018 0.000 0.316 296 S C -1.899 172.611 174.600 -0.150 0.000 1.084 296 S CA -1.688 56.335 58.200 -0.295 0.000 1.107 296 S CB 1.127 64.067 63.200 -0.434 0.000 0.981 296 S HN -0.002 nan 8.310 nan 0.000 0.466 297 P HA 0.004 nan 4.420 nan 0.000 0.219 297 P C 0.509 177.817 177.300 0.015 0.000 1.150 297 P CA 0.851 63.961 63.100 0.015 0.000 0.814 297 P CB 0.019 31.752 31.700 0.055 0.000 0.787 298 N N 0.020 118.719 118.700 -0.003 0.000 2.567 298 N HA -0.047 4.704 4.740 0.018 0.000 0.195 298 N C 0.740 176.211 175.510 -0.065 0.000 1.242 298 N CA 0.563 53.634 53.050 0.034 0.000 0.884 298 N CB -0.023 38.483 38.487 0.032 0.000 1.007 298 N HN 0.406 nan 8.380 nan 0.000 0.450 299 E N -0.025 120.074 120.200 -0.168 0.000 2.641 299 E HA 0.095 4.456 4.350 0.018 0.000 0.224 299 E C 0.846 177.262 176.600 -0.307 0.000 0.951 299 E CA -0.113 56.087 56.400 -0.334 0.000 1.102 299 E CB 0.460 29.967 29.700 -0.322 0.000 1.091 299 E HN 0.179 nan 8.360 nan 0.000 0.507 300 K N 0.994 121.327 120.400 -0.112 0.000 2.127 300 K HA -0.193 4.138 4.320 0.018 0.000 0.208 300 K C 1.977 178.653 176.600 0.127 0.000 1.047 300 K CA 1.750 58.075 56.287 0.064 0.000 0.927 300 K CB -0.226 32.343 32.500 0.115 0.000 0.716 300 K HN 0.387 nan 8.250 nan 0.000 0.450 301 H N -0.520 118.601 119.070 0.085 0.000 2.553 301 H HA 0.171 4.737 4.556 0.017 0.000 0.265 301 H C 0.651 176.028 175.328 0.081 0.000 0.964 301 H CA -0.230 55.861 56.048 0.071 0.000 1.156 301 H CB -0.185 29.596 29.762 0.032 0.000 1.411 301 H HN 0.020 nan 8.280 nan 0.000 0.558 302 L N 1.382 122.451 121.223 -0.257 0.000 2.475 302 L HA 0.292 4.643 4.340 0.018 0.000 0.253 302 L C 1.352 178.255 176.870 0.054 0.000 1.198 302 L CA -0.189 54.571 54.840 -0.133 0.000 0.814 302 L CB 0.562 42.459 42.059 -0.270 0.000 1.134 302 L HN 0.199 nan 8.230 nan 0.000 0.478 303 G N 0.426 109.246 108.800 0.032 0.000 2.716 303 G HA2 0.282 4.253 3.960 0.018 0.000 0.251 303 G HA3 0.282 4.253 3.960 0.018 0.000 0.251 303 G C -0.209 174.783 174.900 0.154 0.000 1.224 303 G CA -0.662 44.485 45.100 0.078 0.000 0.891 303 G HN 0.451 nan 8.290 nan 0.000 0.561 304 I N 0.862 121.528 120.570 0.160 0.000 2.396 304 I HA 0.122 4.303 4.170 0.018 0.000 0.289 304 I C 0.349 176.501 176.117 0.058 0.000 1.056 304 I CA 0.080 61.491 61.300 0.184 0.000 1.365 304 I CB 0.672 38.785 38.000 0.188 0.000 1.407 304 I HN 0.445 nan 8.210 nan 0.000 0.509 305 E N 5.634 125.773 120.200 -0.103 0.000 2.266 305 E HA 0.338 4.700 4.350 0.018 0.000 0.277 305 E C -0.736 175.677 176.600 -0.312 0.000 1.018 305 E CA -0.838 55.384 56.400 -0.296 0.000 0.840 305 E CB 1.996 31.224 29.700 -0.788 0.000 1.082 305 E HN 0.296 nan 8.360 nan 0.000 0.395 306 V N 1.835 121.466 119.914 -0.471 0.000 2.572 306 V HA 0.232 4.363 4.120 0.018 0.000 0.291 306 V C 0.768 176.715 176.094 -0.245 0.000 1.039 306 V CA -0.197 61.533 62.300 -0.949 0.000 1.055 306 V CB 0.983 32.395 31.823 -0.684 0.000 0.969 306 V HN 0.810 nan 8.190 nan 0.000 0.482 307 G N 3.412 112.104 108.800 -0.181 0.000 2.655 307 G HA2 0.496 4.467 3.960 0.018 0.000 0.334 307 G HA3 0.496 4.467 3.960 0.018 0.000 0.334 307 G C 0.212 175.256 174.900 0.241 0.000 1.099 307 G CA -0.133 44.793 45.100 -0.290 0.000 1.075 307 G HN 0.868 nan 8.290 nan 0.000 0.463 308 S N 1.909 117.754 115.700 0.241 0.000 2.634 308 S HA 0.261 4.742 4.470 0.018 0.000 0.261 308 S C 1.615 176.339 174.600 0.206 0.000 1.271 308 S CA -0.455 57.899 58.200 0.255 0.000 0.985 308 S CB 1.785 65.035 63.200 0.084 0.000 0.968 308 S HN 0.576 nan 8.310 nan 0.000 0.568 309 K N 0.304 120.624 120.400 -0.133 0.000 2.059 309 K HA -0.173 4.158 4.320 0.018 0.000 0.212 309 K C 1.990 178.497 176.600 -0.155 0.000 1.050 309 K CA 2.197 58.126 56.287 -0.597 0.000 0.927 309 K CB -1.066 30.701 32.500 -1.222 0.000 0.714 309 K HN 0.728 nan 8.250 nan 0.000 0.447 310 T N -0.178 114.345 114.554 -0.052 0.000 2.708 310 T HA -0.185 4.176 4.350 0.018 0.000 0.266 310 T C 1.195 175.931 174.700 0.060 0.000 1.037 310 T CA 1.523 63.629 62.100 0.010 0.000 1.146 310 T CB -0.439 68.472 68.868 0.070 0.000 0.865 310 T HN 0.538 nan 8.240 nan 0.000 0.435 311 W N 1.466 122.737 121.300 -0.048 0.000 2.354 311 W HA -0.069 4.604 4.660 0.022 0.000 0.315 311 W C 1.868 178.345 176.519 -0.070 0.000 1.206 311 W CA 0.902 58.207 57.345 -0.067 0.000 1.290 311 W CB -0.509 28.898 29.460 -0.087 0.000 1.152 311 W HN 0.148 nan 8.180 nan 0.000 0.489 312 I N 0.630 121.382 120.570 0.303 0.000 2.127 312 I HA -0.358 3.823 4.170 0.018 0.000 0.241 312 I C 2.369 178.483 176.117 -0.005 0.000 1.075 312 I CA 2.114 63.514 61.300 0.167 0.000 1.334 312 I CB -0.793 37.409 38.000 0.336 0.000 1.040 312 I HN -0.002 nan 8.210 nan 0.000 0.405 313 E N 0.749 120.952 120.200 0.005 0.000 2.108 313 E HA -0.342 4.019 4.350 0.018 0.000 0.203 313 E C 1.718 178.245 176.600 -0.122 0.000 1.022 313 E CA 2.245 58.619 56.400 -0.044 0.000 0.823 313 E CB -0.141 29.527 29.700 -0.054 0.000 0.744 313 E HN 0.497 nan 8.360 nan 0.000 0.456 314 D N -1.161 119.122 120.400 -0.196 0.000 2.123 314 D HA -0.152 4.499 4.640 0.018 0.000 0.200 314 D C 1.810 177.896 176.300 -0.357 0.000 0.976 314 D CA 0.872 54.716 54.000 -0.260 0.000 0.831 314 D CB -0.386 40.246 40.800 -0.281 0.000 0.974 314 D HN 0.287 nan 8.370 nan 0.000 0.469 315 F N 0.900 120.420 119.950 -0.717 0.000 2.171 315 F HA -0.064 4.476 4.527 0.021 0.000 0.300 315 F C 2.079 177.582 175.800 -0.494 0.000 1.090 315 F CA 1.174 58.646 58.000 -0.881 0.000 1.293 315 F CB -0.186 37.866 39.000 -1.581 0.000 1.013 315 F HN -0.054 nan 8.300 nan 0.000 0.486 316 I N 0.390 120.783 120.570 -0.295 0.000 2.300 316 I HA -0.374 3.807 4.170 0.018 0.000 0.252 316 I C 2.456 178.402 176.117 -0.285 0.000 1.119 316 I CA 2.009 63.170 61.300 -0.231 0.000 1.384 316 I CB -0.704 37.254 38.000 -0.070 0.000 1.062 316 I HN 0.413 nan 8.210 nan 0.000 0.426 317 T N -1.365 113.016 114.554 -0.288 0.000 3.009 317 T HA -0.075 4.286 4.350 0.018 0.000 0.258 317 T C 1.840 176.374 174.700 -0.277 0.000 1.063 317 T CA 0.413 62.373 62.100 -0.233 0.000 1.139 317 T CB -0.134 68.630 68.868 -0.174 0.000 0.890 317 T HN 0.487 nan 8.240 nan 0.000 0.471 318 R N 0.596 120.861 120.500 -0.392 0.000 2.334 318 R HA 0.275 4.626 4.340 0.018 0.000 0.212 318 R C 2.179 178.192 176.300 -0.479 0.000 0.897 318 R CA 0.303 56.183 56.100 -0.366 0.000 1.056 318 R CB -0.243 29.858 30.300 -0.333 0.000 1.046 318 R HN 0.330 nan 8.270 nan 0.000 0.513 319 E N 3.291 123.027 120.200 -0.773 0.000 2.204 319 E HA -0.238 4.123 4.350 0.018 0.000 0.195 319 E C 0.690 177.090 176.600 -0.332 0.000 0.990 319 E CA 1.818 57.649 56.400 -0.949 0.000 0.821 319 E CB -0.241 28.591 29.700 -1.447 0.000 0.750 319 E HN 0.724 nan 8.360 nan 0.000 0.477 320 N N 0.131 118.701 118.700 -0.218 0.000 2.573 320 N HA -0.120 4.631 4.740 0.018 0.000 0.187 320 N C 1.527 177.020 175.510 -0.028 0.000 1.107 320 N CA 1.507 54.517 53.050 -0.067 0.000 0.918 320 N CB -0.480 37.968 38.487 -0.065 0.000 0.966 320 N HN 0.164 nan 8.380 nan 0.000 0.448 321 T N -2.820 111.697 114.554 -0.061 0.000 3.067 321 T HA 0.011 4.372 4.350 0.018 0.000 0.261 321 T C 0.910 175.643 174.700 0.055 0.000 1.110 321 T CA 0.112 62.204 62.100 -0.013 0.000 1.113 321 T CB -0.646 68.200 68.868 -0.037 0.000 0.917 321 T HN 0.205 nan 8.240 nan 0.000 0.499 322 V N 2.928 122.909 119.914 0.111 0.000 2.655 322 V HA 0.373 4.504 4.120 0.018 0.000 0.300 322 V C -2.549 173.657 176.094 0.185 0.000 1.044 322 V CA -2.096 60.331 62.300 0.212 0.000 1.095 322 V CB 0.491 32.551 31.823 0.395 0.000 0.952 322 V HN 0.125 nan 8.190 nan 0.000 0.485 323 P HA 0.232 nan 4.420 nan 0.000 0.269 323 P C -0.238 177.144 177.300 0.136 0.000 1.215 323 P CA 0.019 63.193 63.100 0.123 0.000 0.780 323 P CB 0.419 32.181 31.700 0.105 0.000 0.898 324 S N 2.218 117.979 115.700 0.101 0.000 2.608 324 S HA 0.304 4.785 4.470 0.018 0.000 0.261 324 S C -2.038 172.618 174.600 0.093 0.000 1.314 324 S CA -0.574 57.680 58.200 0.091 0.000 0.992 324 S CB -0.650 62.588 63.200 0.063 0.000 0.935 324 S HN 0.416 nan 8.310 nan 0.000 0.564 325 P HA 0.291 nan 4.420 nan 0.000 0.278 325 P C -0.252 177.084 177.300 0.060 0.000 1.258 325 P CA -0.593 62.558 63.100 0.084 0.000 0.811 325 P CB 0.314 32.052 31.700 0.064 0.000 1.063 326 T N -2.705 111.889 114.554 0.067 0.000 2.847 326 T HA 0.185 4.546 4.350 0.018 0.000 0.279 326 T C 0.762 175.483 174.700 0.034 0.000 0.984 326 T CA -0.347 61.782 62.100 0.049 0.000 0.988 326 T CB 0.195 69.095 68.868 0.054 0.000 1.040 326 T HN 0.189 nan 8.240 nan 0.000 0.528 327 D N 0.087 120.502 120.400 0.024 0.000 2.264 327 D HA -0.060 4.591 4.640 0.018 0.000 0.208 327 D C 1.422 177.727 176.300 0.008 0.000 0.966 327 D CA 0.794 54.799 54.000 0.008 0.000 0.864 327 D CB -0.046 40.764 40.800 0.016 0.000 0.933 327 D HN 0.597 nan 8.370 nan 0.000 0.499 328 D N 0.456 120.878 120.400 0.036 0.000 2.277 328 D HA -0.058 4.593 4.640 0.018 0.000 0.208 328 D C 1.582 177.940 176.300 0.096 0.000 0.962 328 D CA 0.614 54.649 54.000 0.058 0.000 0.865 328 D CB 0.397 41.235 40.800 0.064 0.000 0.939 328 D HN 0.410 nan 8.370 nan 0.000 0.510 329 E N 0.015 120.277 120.200 0.103 0.000 2.110 329 E HA 0.027 4.388 4.350 0.018 0.000 0.193 329 E C 0.851 177.414 176.600 -0.060 0.000 0.950 329 E CA 0.166 56.685 56.400 0.197 0.000 0.840 329 E CB 0.871 30.744 29.700 0.288 0.000 0.809 329 E HN 0.033 nan 8.360 nan 0.000 0.465 330 V N -1.155 118.693 119.914 -0.110 0.000 2.735 330 V HA 0.566 4.697 4.120 0.018 0.000 0.310 330 V C -1.088 174.887 176.094 -0.198 0.000 1.061 330 V CA -1.201 60.964 62.300 -0.225 0.000 0.913 330 V CB 1.867 33.572 31.823 -0.198 0.000 1.005 330 V HN 0.257 nan 8.190 nan 0.000 0.428 331 C N 6.985 126.098 119.300 -0.312 0.000 2.316 331 C HA 0.680 5.151 4.460 0.018 0.000 0.324 331 C C -0.192 174.774 174.990 -0.040 0.000 1.226 331 C CA -0.578 58.316 59.018 -0.207 0.000 1.450 331 C CB -0.988 26.519 27.740 -0.388 0.000 2.123 331 C HN 0.894 nan 8.230 nan 0.000 0.454 332 I N 7.471 128.050 120.570 0.016 0.000 2.312 332 I HA 0.416 4.597 4.170 0.018 0.000 0.291 332 I C 0.502 176.682 176.117 0.106 0.000 1.031 332 I CA -0.040 61.293 61.300 0.056 0.000 1.293 332 I CB 0.968 38.984 38.000 0.026 0.000 1.403 332 I HN 0.622 nan 8.210 nan 0.000 0.484 333 V N 3.161 123.163 119.914 0.147 0.000 3.096 333 V HA 0.506 4.637 4.120 0.018 0.000 0.319 333 V C 0.637 176.792 176.094 0.100 0.000 1.103 333 V CA -0.547 61.840 62.300 0.146 0.000 1.016 333 V CB 2.118 34.070 31.823 0.214 0.000 1.090 333 V HN 0.629 nan 8.190 nan 0.000 0.449 334 E N 1.244 121.501 120.200 0.094 0.000 2.250 334 E HA 0.131 4.492 4.350 0.018 0.000 0.192 334 E C -0.081 176.565 176.600 0.078 0.000 0.986 334 E CA 1.158 57.604 56.400 0.077 0.000 0.849 334 E CB 0.170 29.914 29.700 0.074 0.000 0.797 334 E HN 1.044 nan 8.360 nan 0.000 0.482 335 D N -2.873 117.581 120.400 0.089 0.000 2.713 335 D HA 0.092 4.743 4.640 0.018 0.000 0.306 335 D C 1.060 177.384 176.300 0.039 0.000 1.299 335 D CA -0.119 53.922 54.000 0.067 0.000 0.823 335 D CB -0.056 40.817 40.800 0.122 0.000 1.353 335 D HN -0.132 nan 8.370 nan 0.000 0.447 336 G N -0.762 107.991 108.800 -0.078 0.000 2.450 336 G HA2 -0.241 3.730 3.960 0.018 0.000 0.220 336 G HA3 -0.241 3.730 3.960 0.018 0.000 0.220 336 G C 0.914 175.740 174.900 -0.123 0.000 1.130 336 G CA 1.028 46.039 45.100 -0.148 0.000 0.760 336 G HN 0.445 nan 8.290 nan 0.000 0.557 337 Y N 0.345 120.661 120.300 0.027 0.000 2.163 337 Y HA -0.004 4.557 4.550 0.019 0.000 0.288 337 Y C 2.695 178.587 175.900 -0.013 0.000 1.136 337 Y CA 1.317 59.416 58.100 -0.003 0.000 1.147 337 Y CB -0.493 37.964 38.460 -0.005 0.000 0.987 337 Y HN 0.303 nan 8.280 nan 0.000 0.509 338 E N -0.058 120.249 120.200 0.178 0.000 2.085 338 E HA -0.266 4.095 4.350 0.018 0.000 0.194 338 E C 2.070 178.711 176.600 0.069 0.000 0.994 338 E CA 1.353 57.822 56.400 0.114 0.000 0.801 338 E CB -0.404 29.372 29.700 0.127 0.000 0.743 338 E HN 0.382 nan 8.360 nan 0.000 0.453 339 F N 1.688 121.581 119.950 -0.095 0.000 2.065 339 F HA -0.241 4.297 4.527 0.019 0.000 0.298 339 F C 2.409 178.014 175.800 -0.324 0.000 1.112 339 F CA 2.195 60.032 58.000 -0.272 0.000 1.212 339 F CB -0.546 38.207 39.000 -0.412 0.000 0.975 339 F HN -0.108 nan 8.300 nan 0.000 0.476 340 R N 0.183 120.342 120.500 -0.568 0.000 2.094 340 R HA -0.198 4.153 4.340 0.018 0.000 0.239 340 R C 2.527 178.607 176.300 -0.365 0.000 1.137 340 R CA 2.153 57.901 56.100 -0.587 0.000 0.943 340 R CB -0.310 29.832 30.300 -0.263 0.000 0.850 340 R HN 0.295 nan 8.270 nan 0.000 0.433 341 R N 0.023 120.413 120.500 -0.184 0.000 2.103 341 R HA -0.169 4.182 4.340 0.018 0.000 0.234 341 R C 2.278 178.518 176.300 -0.099 0.000 1.132 341 R CA 1.840 57.879 56.100 -0.102 0.000 0.925 341 R CB -0.429 29.853 30.300 -0.029 0.000 0.842 341 R HN 0.247 nan 8.270 nan 0.000 0.430 342 E N 0.240 120.408 120.200 -0.053 0.000 2.097 342 E HA -0.230 4.131 4.350 0.018 0.000 0.196 342 E C 1.772 178.400 176.600 0.047 0.000 1.000 342 E CA 1.210 57.653 56.400 0.070 0.000 0.804 342 E CB -0.414 29.448 29.700 0.269 0.000 0.740 342 E HN 0.338 nan 8.360 nan 0.000 0.454 343 F N 1.570 121.220 119.950 -0.500 0.000 2.043 343 F HA -0.283 4.255 4.527 0.018 0.000 0.297 343 F C 2.437 178.023 175.800 -0.357 0.000 1.121 343 F CA 1.576 59.166 58.000 -0.684 0.000 1.199 343 F CB 0.159 38.272 39.000 -1.479 0.000 0.968 343 F HN -0.008 nan 8.300 nan 0.000 0.478 344 E N 0.615 120.618 120.200 -0.329 0.000 2.085 344 E HA -0.234 4.127 4.350 0.018 0.000 0.194 344 E C 1.984 178.479 176.600 -0.174 0.000 0.994 344 E CA 1.434 57.664 56.400 -0.283 0.000 0.801 344 E CB -0.235 29.352 29.700 -0.189 0.000 0.743 344 E HN 0.308 nan 8.360 nan 0.000 0.453 345 K N -0.147 120.194 120.400 -0.099 0.000 2.077 345 K HA -0.183 4.148 4.320 0.018 0.000 0.213 345 K C 1.712 178.295 176.600 -0.028 0.000 1.051 345 K CA 1.480 57.745 56.287 -0.037 0.000 0.929 345 K CB -0.304 32.202 32.500 0.010 0.000 0.715 345 K HN 0.171 nan 8.250 nan 0.000 0.451 346 L N -0.723 120.487 121.223 -0.022 0.000 2.599 346 L HA 0.085 4.436 4.340 0.018 0.000 0.230 346 L C 1.073 177.920 176.870 -0.038 0.000 1.141 346 L CA 0.391 55.244 54.840 0.021 0.000 0.877 346 L CB 0.196 42.337 42.059 0.137 0.000 1.009 346 L HN 0.527 nan 8.230 nan 0.000 0.447 347 G N -1.036 107.689 108.800 -0.126 0.000 2.163 347 G HA2 -0.067 3.904 3.960 0.018 0.000 0.213 347 G HA3 -0.067 3.904 3.960 0.018 0.000 0.213 347 G C 0.703 175.443 174.900 -0.266 0.000 0.991 347 G CA -0.205 44.816 45.100 -0.131 0.000 0.653 347 G HN 0.722 nan 8.290 nan 0.000 0.518 348 G N -0.154 108.300 108.800 -0.577 0.000 2.547 348 G HA2 0.158 4.129 3.960 0.018 0.000 0.271 348 G HA3 0.158 4.129 3.960 0.018 0.000 0.271 348 G C 1.345 175.683 174.900 -0.937 0.000 1.209 348 G CA 2.114 46.576 45.100 -1.065 0.000 0.959 348 G HN 1.902 nan 8.290 nan 0.000 0.563 349 A N -1.424 121.143 122.820 -0.421 0.000 2.072 349 A HA 0.246 4.577 4.320 0.018 0.000 0.216 349 A C 1.905 179.697 177.584 0.346 0.000 1.156 349 A CA 2.018 54.174 52.037 0.198 0.000 0.701 349 A CB -0.237 19.012 19.000 0.414 0.000 0.816 349 A HN 0.587 nan 8.150 nan 0.000 0.458 350 D N -0.016 120.483 120.400 0.164 0.000 2.219 350 D HA -0.080 4.571 4.640 0.018 0.000 0.205 350 D C 0.703 177.105 176.300 0.171 0.000 0.970 350 D CA 0.901 55.002 54.000 0.168 0.000 0.851 350 D CB 0.001 40.856 40.800 0.093 0.000 0.943 350 D HN 0.377 nan 8.370 nan 0.000 0.488 351 N N -0.178 118.618 118.700 0.159 0.000 2.553 351 N HA -0.025 4.726 4.740 0.018 0.000 0.298 351 N C -1.412 174.282 175.510 0.307 0.000 1.596 351 N CA -0.431 52.724 53.050 0.174 0.000 0.910 351 N CB 0.037 38.577 38.487 0.089 0.000 1.336 351 N HN 0.006 nan 8.380 nan 0.000 0.497 352 W N 0.881 122.302 121.300 0.201 0.000 2.357 352 W HA 0.575 5.247 4.660 0.019 0.000 0.317 352 W C 0.646 177.379 176.519 0.356 0.000 1.101 352 W CA -0.898 56.651 57.345 0.340 0.000 1.380 352 W CB 0.425 30.198 29.460 0.521 0.000 1.266 352 W HN 0.215 nan 8.180 nan 0.000 0.419 353 G N 4.861 113.973 108.800 0.519 0.000 2.695 353 G HA2 0.051 4.022 3.960 0.018 0.000 0.205 353 G HA3 0.051 4.022 3.960 0.018 0.000 0.205 353 G C -0.002 175.144 174.900 0.409 0.000 1.068 353 G CA -0.392 44.898 45.100 0.317 0.000 0.842 353 G HN 0.320 nan 8.290 nan 0.000 0.628 354 K N 0.533 121.192 120.400 0.433 0.000 2.156 354 K HA 0.694 5.025 4.320 0.018 0.000 0.250 354 K C -0.118 176.527 176.600 0.076 0.000 0.955 354 K CA -0.805 55.617 56.287 0.226 0.000 0.855 354 K CB 2.591 35.134 32.500 0.071 0.000 1.101 354 K HN 0.112 nan 8.250 nan 0.000 0.434 355 V N 0.492 120.159 119.914 -0.411 0.000 2.732 355 V HA 0.487 4.618 4.120 0.018 0.000 0.297 355 V C -1.071 174.880 176.094 -0.237 0.000 1.060 355 V CA -0.356 61.750 62.300 -0.323 0.000 1.038 355 V CB -0.043 31.341 31.823 -0.731 0.000 1.003 355 V HN 0.696 nan 8.190 nan 0.000 0.481 356 F N 4.741 124.711 119.950 0.034 0.000 2.532 356 F HA 0.684 5.222 4.527 0.018 0.000 0.321 356 F C 0.134 175.867 175.800 -0.111 0.000 1.089 356 F CA -0.726 57.272 58.000 -0.004 0.000 0.926 356 F CB 2.187 41.188 39.000 0.002 0.000 1.168 356 F HN 0.501 nan 8.300 nan 0.000 0.459 357 M N 4.437 124.081 119.600 0.073 0.000 2.181 357 M HA 0.491 4.983 4.480 0.018 0.000 0.323 357 M C -1.888 174.430 176.300 0.031 0.000 1.004 357 M CA -0.700 54.598 55.300 -0.003 0.000 0.941 357 M CB 1.505 34.074 32.600 -0.052 0.000 1.579 357 M HN 0.322 nan 8.290 nan 0.000 0.427 358 V N 7.000 126.909 119.914 -0.008 0.000 2.328 358 V HA 0.288 4.419 4.120 0.018 0.000 0.278 358 V C 0.973 177.082 176.094 0.025 0.000 1.021 358 V CA -0.431 61.866 62.300 -0.004 0.000 0.838 358 V CB 1.196 32.963 31.823 -0.092 0.000 0.999 358 V HN 0.873 nan 8.190 nan 0.000 0.447 359 K N 1.981 122.404 120.400 0.038 0.000 2.148 359 K HA -0.057 4.274 4.320 0.018 0.000 0.204 359 K C 0.297 176.929 176.600 0.054 0.000 1.050 359 K CA 1.188 57.501 56.287 0.043 0.000 0.942 359 K CB 0.158 32.684 32.500 0.043 0.000 0.724 359 K HN 0.709 nan 8.250 nan 0.000 0.446 360 D N -0.994 119.437 120.400 0.051 0.000 2.787 360 D HA 0.116 4.767 4.640 0.018 0.000 0.246 360 D C 0.565 176.879 176.300 0.024 0.000 1.150 360 D CA -0.442 53.590 54.000 0.054 0.000 0.864 360 D CB 1.289 42.122 40.800 0.055 0.000 1.481 360 D HN -0.034 nan 8.370 nan 0.000 0.509 361 M N 0.889 120.501 119.600 0.020 0.000 2.557 361 M HA 0.164 4.655 4.480 0.018 0.000 0.259 361 M C 0.304 176.541 176.300 -0.105 0.000 1.086 361 M CA 0.357 55.623 55.300 -0.057 0.000 1.096 361 M CB -0.174 32.357 32.600 -0.115 0.000 1.424 361 M HN 0.201 nan 8.290 nan 0.000 0.488 362 D N 1.736 122.099 120.400 -0.061 0.000 2.520 362 D HA 0.268 4.919 4.640 0.018 0.000 0.243 362 D C 1.227 177.357 176.300 -0.284 0.000 1.160 362 D CA 2.214 56.170 54.000 -0.074 0.000 0.877 362 D CB 0.292 41.130 40.800 0.063 0.000 1.150 362 D HN 0.615 nan 8.370 nan 0.000 0.494 363 G N 2.811 111.315 108.800 -0.494 0.000 2.195 363 G HA2 -0.251 3.720 3.960 0.018 0.000 0.224 363 G HA3 -0.251 3.720 3.960 0.018 0.000 0.224 363 G C 1.031 175.621 174.900 -0.516 0.000 0.990 363 G CA 0.237 44.703 45.100 -1.056 0.000 0.639 363 G HN 0.519 nan 8.290 nan 0.000 0.514 364 L N 0.293 121.339 121.223 -0.294 0.000 2.509 364 L HA 0.205 4.556 4.340 0.018 0.000 0.222 364 L C 1.174 177.960 176.870 -0.140 0.000 1.123 364 L CA 0.521 55.262 54.840 -0.165 0.000 0.856 364 L CB -0.257 41.708 42.059 -0.157 0.000 0.985 364 L HN 0.286 nan 8.230 nan 0.000 0.456 365 N N 1.044 119.645 118.700 -0.166 0.000 2.725 365 N HA -0.229 4.522 4.740 0.018 0.000 0.251 365 N C -0.188 175.220 175.510 -0.171 0.000 1.031 365 N CA 1.008 53.974 53.050 -0.141 0.000 0.720 365 N CB -0.961 37.464 38.487 -0.103 0.000 0.930 365 N HN 0.392 nan 8.380 nan 0.000 0.543 366 M N 0.483 119.962 119.600 -0.202 0.000 2.043 366 M HA 0.175 4.666 4.480 0.018 0.000 0.322 366 M C -0.541 175.611 176.300 -0.247 0.000 0.962 366 M CA -0.351 54.797 55.300 -0.254 0.000 0.927 366 M CB 0.790 33.219 32.600 -0.286 0.000 1.466 366 M HN -0.009 nan 8.290 nan 0.000 0.412 367 T N 6.537 120.956 114.554 -0.225 0.000 2.829 367 T HA 0.285 4.646 4.350 0.018 0.000 0.293 367 T C -0.118 174.417 174.700 -0.276 0.000 0.970 367 T CA 0.197 62.165 62.100 -0.220 0.000 1.168 367 T CB 0.071 68.828 68.868 -0.184 0.000 0.911 367 T HN 0.601 nan 8.240 nan 0.000 0.535 368 M N 3.753 123.168 119.600 -0.307 0.000 2.550 368 M HA 0.431 4.922 4.480 0.018 0.000 0.292 368 M C -2.466 173.600 176.300 -0.390 0.000 1.221 368 M CA -2.773 52.291 55.300 -0.393 0.000 0.873 368 M CB 1.733 34.100 32.600 -0.388 0.000 1.727 368 M HN 0.257 nan 8.290 nan 0.000 0.459 369 P HA 0.264 nan 4.420 nan 0.000 0.273 369 P C -0.837 176.296 177.300 -0.278 0.000 1.250 369 P CA -0.472 62.283 63.100 -0.574 0.000 0.793 369 P CB 0.503 31.455 31.700 -1.246 0.000 1.011 370 K N 1.564 121.868 120.400 -0.159 0.000 2.276 370 K HA 0.317 4.649 4.320 0.018 0.000 0.283 370 K C -2.306 174.344 176.600 0.083 0.000 1.044 370 K CA -2.025 54.248 56.287 -0.022 0.000 0.944 370 K CB -0.783 31.717 32.500 -0.001 0.000 1.012 370 K HN 0.259 nan 8.250 nan 0.000 0.472 371 P HA 0.041 nan 4.420 nan 0.000 0.267 371 P C 0.409 177.784 177.300 0.125 0.000 1.201 371 P CA 0.753 63.931 63.100 0.129 0.000 0.775 371 P CB 0.626 32.384 31.700 0.096 0.000 0.854 372 G N 0.902 109.777 108.800 0.126 0.000 2.336 372 G HA2 -0.283 3.688 3.960 0.018 0.000 0.233 372 G HA3 -0.283 3.688 3.960 0.018 0.000 0.233 372 G C 0.130 175.099 174.900 0.115 0.000 1.053 372 G CA -0.199 44.960 45.100 0.097 0.000 0.625 372 G HN 0.570 nan 8.290 nan 0.000 0.511 373 F N 3.919 123.884 119.950 0.026 0.000 2.578 373 F HA 0.463 5.001 4.527 0.018 0.000 0.381 373 F C 0.628 176.460 175.800 0.053 0.000 1.069 373 F CA 0.666 58.682 58.000 0.027 0.000 1.231 373 F CB 0.561 39.566 39.000 0.010 0.000 1.086 373 F HN 0.534 nan 8.300 nan 0.000 0.564 374 D N 3.919 124.006 120.400 -0.521 0.000 3.057 374 D HA 0.089 4.740 4.640 0.018 0.000 0.328 374 D C 0.422 176.476 176.300 -0.410 0.000 1.317 374 D CA -0.613 53.214 54.000 -0.288 0.000 0.973 374 D CB -0.039 40.707 40.800 -0.089 0.000 1.424 374 D HN 0.393 nan 8.370 nan 0.000 0.569 375 L N 0.384 121.469 121.223 -0.230 0.000 2.081 375 L HA -0.132 4.219 4.340 0.018 0.000 0.212 375 L C 1.907 178.658 176.870 -0.198 0.000 1.080 375 L CA 2.053 56.766 54.840 -0.211 0.000 0.754 375 L CB -0.927 40.978 42.059 -0.255 0.000 0.893 375 L HN 0.388 nan 8.230 nan 0.000 0.433 376 E N 0.055 120.143 120.200 -0.187 0.000 2.049 376 E HA -0.270 4.091 4.350 0.018 0.000 0.198 376 E C 1.837 178.319 176.600 -0.196 0.000 1.007 376 E CA 1.949 58.260 56.400 -0.149 0.000 0.809 376 E CB -0.749 28.882 29.700 -0.115 0.000 0.749 376 E HN 0.632 nan 8.360 nan 0.000 0.450 377 D N 0.909 121.104 120.400 -0.342 0.000 2.149 377 D HA -0.131 4.520 4.640 0.018 0.000 0.198 377 D C 2.129 178.294 176.300 -0.225 0.000 0.990 377 D CA 1.029 54.826 54.000 -0.338 0.000 0.839 377 D CB -0.283 40.115 40.800 -0.671 0.000 0.948 377 D HN -0.021 nan 8.370 nan 0.000 0.460 378 V N 0.757 120.506 119.914 -0.274 0.000 2.220 378 V HA -0.223 3.908 4.120 0.018 0.000 0.246 378 V C 2.526 178.552 176.094 -0.114 0.000 1.049 378 V CA 1.819 64.051 62.300 -0.112 0.000 1.003 378 V CB -0.659 31.112 31.823 -0.087 0.000 0.634 378 V HN 0.282 nan 8.190 nan 0.000 0.444 379 V N -0.647 119.205 119.914 -0.103 0.000 2.867 379 V HA -0.232 3.899 4.120 0.018 0.000 0.260 379 V C 2.255 178.313 176.094 -0.059 0.000 1.099 379 V CA 2.167 64.422 62.300 -0.075 0.000 1.122 379 V CB -0.572 31.230 31.823 -0.034 0.000 0.708 379 V HN 0.559 nan 8.190 nan 0.000 0.490 380 K N 0.243 120.605 120.400 -0.064 0.000 2.021 380 K HA 0.168 4.499 4.320 0.018 0.000 0.205 380 K C 1.973 178.551 176.600 -0.037 0.000 1.047 380 K CA 1.897 58.159 56.287 -0.042 0.000 0.943 380 K CB -0.339 32.136 32.500 -0.042 0.000 0.725 380 K HN 0.506 nan 8.250 nan 0.000 0.439 381 I N 0.757 121.302 120.570 -0.043 0.000 2.179 381 I HA -0.272 3.909 4.170 0.018 0.000 0.242 381 I C 2.063 178.139 176.117 -0.070 0.000 1.088 381 I CA 1.071 62.349 61.300 -0.036 0.000 1.357 381 I CB -0.175 37.815 38.000 -0.016 0.000 1.051 381 I HN 0.180 nan 8.210 nan 0.000 0.409 382 M N 0.226 119.744 119.600 -0.136 0.000 2.447 382 M HA 0.227 4.718 4.480 0.018 0.000 0.264 382 M C 1.078 177.324 176.300 -0.090 0.000 1.095 382 M CA 0.738 55.891 55.300 -0.246 0.000 1.125 382 M CB -1.210 31.050 32.600 -0.568 0.000 1.389 382 M HN 0.335 nan 8.290 nan 0.000 0.459 383 G N 0.012 108.791 108.800 -0.036 0.000 2.712 383 G HA2 -0.132 3.839 3.960 0.018 0.000 0.686 383 G HA3 -0.132 3.839 3.960 0.018 0.000 0.686 383 G C 0.255 175.184 174.900 0.049 0.000 1.181 383 G CA -0.217 44.901 45.100 0.030 0.000 0.762 383 G HN 0.209 nan 8.290 nan 0.000 0.641 384 S N 0.118 115.844 115.700 0.042 0.000 2.436 384 S HA 0.015 4.496 4.470 0.018 0.000 0.228 384 S C 1.559 176.194 174.600 0.058 0.000 1.014 384 S CA 1.516 59.740 58.200 0.041 0.000 0.950 384 S CB 0.013 63.231 63.200 0.030 0.000 0.784 384 S HN 0.646 nan 8.310 nan 0.000 0.504 385 D N 0.125 120.564 120.400 0.065 0.000 2.349 385 D HA 0.091 4.742 4.640 0.018 0.000 0.224 385 D C -0.014 176.318 176.300 0.054 0.000 1.029 385 D CA -0.013 54.017 54.000 0.051 0.000 0.879 385 D CB -0.114 40.708 40.800 0.036 0.000 0.906 385 D HN 0.417 nan 8.370 nan 0.000 0.528 386 Y N 2.070 122.344 120.300 -0.043 0.000 2.677 386 Y HA 0.014 4.576 4.550 0.019 0.000 0.335 386 Y C 0.389 176.230 175.900 -0.098 0.000 1.162 386 Y CA 0.073 58.135 58.100 -0.064 0.000 1.483 386 Y CB 0.109 38.527 38.460 -0.069 0.000 1.209 386 Y HN -0.142 nan 8.280 nan 0.000 0.528 387 E N 4.428 124.456 120.200 -0.287 0.000 2.266 387 E HA 0.457 4.818 4.350 0.018 0.000 0.277 387 E C -1.401 175.060 176.600 -0.232 0.000 1.018 387 E CA -0.725 55.556 56.400 -0.198 0.000 0.840 387 E CB 2.112 31.709 29.700 -0.172 0.000 1.082 387 E HN 0.429 nan 8.360 nan 0.000 0.395 388 V N 3.139 122.947 119.914 -0.177 0.000 2.808 388 V HA 0.111 4.242 4.120 0.018 0.000 0.308 388 V C -1.373 174.631 176.094 -0.151 0.000 1.099 388 V CA -0.897 61.285 62.300 -0.197 0.000 0.920 388 V CB 2.170 33.762 31.823 -0.385 0.000 1.014 388 V HN 0.616 nan 8.190 nan 0.000 0.425 389 D N 4.002 124.350 120.400 -0.087 0.000 2.426 389 D HA 0.229 4.880 4.640 0.018 0.000 0.261 389 D C 0.024 176.333 176.300 0.015 0.000 1.245 389 D CA 0.892 54.876 54.000 -0.026 0.000 0.917 389 D CB 0.768 41.550 40.800 -0.030 0.000 1.123 389 D HN 0.644 nan 8.370 nan 0.000 0.508 390 T N 3.039 117.633 114.554 0.067 0.000 2.829 390 T HA 0.456 4.817 4.350 0.018 0.000 0.280 390 T C 0.694 175.508 174.700 0.189 0.000 0.999 390 T CA -0.616 61.572 62.100 0.146 0.000 0.983 390 T CB 1.134 70.085 68.868 0.138 0.000 0.968 390 T HN 0.146 nan 8.240 nan 0.000 0.446 391 I N 2.994 123.667 120.570 0.172 0.000 2.337 391 I HA 0.120 4.301 4.170 0.018 0.000 0.291 391 I C 0.402 176.631 176.117 0.187 0.000 1.046 391 I CA -0.414 60.949 61.300 0.106 0.000 1.324 391 I CB 0.592 38.593 38.000 0.000 0.000 1.409 391 I HN 0.540 nan 8.210 nan 0.000 0.494 392 D N 7.010 127.544 120.400 0.224 0.000 2.359 392 D HA 0.048 4.699 4.640 0.018 0.000 0.250 392 D C 0.951 177.250 176.300 -0.003 0.000 1.264 392 D CA 0.018 54.100 54.000 0.137 0.000 0.911 392 D CB 1.193 42.300 40.800 0.512 0.000 1.056 392 D HN 0.259 nan 8.370 nan 0.000 0.499 393 V N 4.864 124.674 119.914 -0.173 0.000 2.237 393 V HA -0.300 3.831 4.120 0.018 0.000 0.245 393 V C 1.635 177.766 176.094 0.062 0.000 1.046 393 V CA 1.427 63.660 62.300 -0.111 0.000 1.007 393 V CB -0.834 30.853 31.823 -0.226 0.000 0.638 393 V HN 0.595 nan 8.190 nan 0.000 0.445 394 Y N 0.236 120.577 120.300 0.068 0.000 2.403 394 Y HA -0.110 4.449 4.550 0.015 0.000 0.291 394 Y C 2.244 178.330 175.900 0.310 0.000 1.143 394 Y CA 1.298 59.490 58.100 0.154 0.000 1.257 394 Y CB -0.920 37.564 38.460 0.039 0.000 0.984 394 Y HN 0.386 nan 8.280 nan 0.000 0.550 395 N N -0.190 118.756 118.700 0.410 0.000 2.280 395 N HA -0.051 4.700 4.740 0.018 0.000 0.192 395 N C 0.013 175.498 175.510 -0.041 0.000 1.109 395 N CA 0.199 53.458 53.050 0.349 0.000 0.855 395 N CB 0.041 38.790 38.487 0.437 0.000 0.974 395 N HN -0.057 nan 8.380 nan 0.000 0.482 396 Q N -0.227 119.512 119.800 -0.102 0.000 2.395 396 Q HA -0.180 4.171 4.340 0.018 0.000 0.326 396 Q C -0.886 174.900 176.000 -0.356 0.000 1.302 396 Q CA 0.758 56.373 55.803 -0.315 0.000 0.949 396 Q CB -2.079 26.276 28.738 -0.638 0.000 1.204 396 Q HN 0.331 nan 8.270 nan 0.000 0.444 397 S N -1.317 114.240 115.700 -0.239 0.000 2.697 397 S HA 0.698 5.179 4.470 0.018 0.000 0.289 397 S C -0.228 174.150 174.600 -0.370 0.000 1.149 397 S CA -0.587 57.402 58.200 -0.352 0.000 0.850 397 S CB 2.363 65.317 63.200 -0.409 0.000 1.151 397 S HN 0.134 nan 8.310 nan 0.000 0.491 398 T N 1.852 116.081 114.554 -0.541 0.000 2.824 398 T HA 0.730 5.091 4.350 0.018 0.000 0.282 398 T C -1.761 172.609 174.700 -0.550 0.000 0.993 398 T CA -0.222 61.675 62.100 -0.338 0.000 0.967 398 T CB 0.503 69.353 68.868 -0.029 0.000 0.960 398 T HN 0.449 nan 8.240 nan 0.000 0.441 399 Y N -0.146 120.233 120.300 0.132 0.000 2.597 399 Y HA 0.518 5.074 4.550 0.010 0.000 0.340 399 Y C 0.344 176.285 175.900 0.067 0.000 1.097 399 Y CA -1.135 57.030 58.100 0.108 0.000 1.037 399 Y CB 1.629 40.203 38.460 0.190 0.000 1.305 399 Y HN 0.462 nan 8.280 nan 0.000 0.463 400 S N 2.569 118.380 115.700 0.185 0.000 2.565 400 S HA 0.551 5.032 4.470 0.018 0.000 0.276 400 S C -0.589 174.071 174.600 0.100 0.000 1.326 400 S CA -0.376 57.866 58.200 0.069 0.000 1.045 400 S CB 0.155 63.355 63.200 -0.000 0.000 0.918 400 S HN 0.596 nan 8.310 nan 0.000 0.505 401 M N 3.054 122.652 119.600 -0.004 0.000 2.386 401 M HA 0.443 4.934 4.480 0.018 0.000 0.293 401 M C -1.363 174.900 176.300 -0.062 0.000 1.120 401 M CA -0.856 54.413 55.300 -0.052 0.000 0.909 401 M CB 1.410 33.836 32.600 -0.290 0.000 1.661 401 M HN 0.340 nan 8.290 nan 0.000 0.452 402 K N 2.509 122.909 120.400 -0.001 0.000 2.451 402 K HA 0.046 4.377 4.320 0.018 0.000 0.280 402 K C 0.797 177.398 176.600 0.002 0.000 1.020 402 K CA -0.117 56.173 56.287 0.006 0.000 1.008 402 K CB 0.492 33.019 32.500 0.044 0.000 0.917 402 K HN 0.585 nan 8.250 nan 0.000 0.478 403 L N 3.187 124.406 121.223 -0.007 0.000 2.051 403 L HA -0.280 4.072 4.340 0.018 0.000 0.214 403 L C 1.463 178.374 176.870 0.069 0.000 1.076 403 L CA 2.014 56.846 54.840 -0.013 0.000 0.758 403 L CB -0.698 41.349 42.059 -0.021 0.000 0.890 403 L HN 0.869 nan 8.230 nan 0.000 0.433 404 D N -2.261 118.170 120.400 0.052 0.000 2.117 404 D HA -0.175 4.476 4.640 0.018 0.000 0.197 404 D C 1.915 178.249 176.300 0.057 0.000 0.987 404 D CA 1.602 55.633 54.000 0.052 0.000 0.829 404 D CB 0.144 40.968 40.800 0.041 0.000 0.961 404 D HN 0.333 nan 8.370 nan 0.000 0.460 405 T N -0.579 114.007 114.554 0.054 0.000 2.833 405 T HA -0.127 4.235 4.350 0.018 0.000 0.269 405 T C 1.513 176.204 174.700 -0.016 0.000 1.054 405 T CA 0.692 62.812 62.100 0.033 0.000 1.135 405 T CB -0.421 68.483 68.868 0.060 0.000 0.869 405 T HN 0.215 nan 8.240 nan 0.000 0.466 406 F N 1.907 121.782 119.950 -0.125 0.000 2.163 406 F HA 0.076 4.613 4.527 0.017 0.000 0.297 406 F C 2.516 178.329 175.800 0.022 0.000 1.094 406 F CA 0.964 58.907 58.000 -0.095 0.000 1.290 406 F CB -0.138 38.852 39.000 -0.017 0.000 1.017 406 F HN -0.126 nan 8.300 nan 0.000 0.483 407 R N 0.673 121.249 120.500 0.127 0.000 2.120 407 R HA -0.165 4.186 4.340 0.018 0.000 0.234 407 R C 2.106 178.417 176.300 0.019 0.000 1.123 407 R CA 1.631 57.770 56.100 0.064 0.000 0.975 407 R CB -0.112 30.230 30.300 0.070 0.000 0.866 407 R HN 0.302 nan 8.270 nan 0.000 0.446 408 K N 0.281 120.677 120.400 -0.006 0.000 1.984 408 K HA -0.109 4.222 4.320 0.018 0.000 0.209 408 K C 2.173 178.748 176.600 -0.041 0.000 1.046 408 K CA 1.417 57.698 56.287 -0.011 0.000 0.934 408 K CB -0.249 32.248 32.500 -0.004 0.000 0.717 408 K HN 0.163 nan 8.250 nan 0.000 0.438 409 L N 0.097 121.260 121.223 -0.101 0.000 2.079 409 L HA -0.189 4.162 4.340 0.018 0.000 0.210 409 L C 2.452 179.236 176.870 -0.144 0.000 1.081 409 L CA 1.142 55.907 54.840 -0.126 0.000 0.752 409 L CB -0.396 41.540 42.059 -0.205 0.000 0.896 409 L HN 0.123 nan 8.230 nan 0.000 0.433 410 F N 0.668 120.390 119.950 -0.380 0.000 2.163 410 F HA -0.113 4.425 4.527 0.017 0.000 0.297 410 F C 2.671 178.366 175.800 -0.175 0.000 1.094 410 F CA 1.285 59.069 58.000 -0.360 0.000 1.290 410 F CB -0.059 38.663 39.000 -0.462 0.000 1.017 410 F HN -0.163 nan 8.300 nan 0.000 0.483 411 R N -0.348 120.195 120.500 0.071 0.000 2.235 411 R HA -0.098 4.253 4.340 0.018 0.000 0.213 411 R C 0.080 176.351 176.300 -0.048 0.000 1.059 411 R CA 0.725 56.845 56.100 0.033 0.000 0.997 411 R CB -0.496 29.841 30.300 0.062 0.000 0.884 411 R HN 0.134 nan 8.270 nan 0.000 0.462 412 D N 0.826 121.185 120.400 -0.069 0.000 2.422 412 D HA -0.016 4.635 4.640 0.018 0.000 0.227 412 D C 0.900 177.132 176.300 -0.113 0.000 1.190 412 D CA 0.083 54.041 54.000 -0.070 0.000 0.905 412 D CB 1.103 41.875 40.800 -0.046 0.000 1.034 412 D HN 0.130 nan 8.370 nan 0.000 0.507 413 T N 0.697 115.181 114.554 -0.117 0.000 3.067 413 T HA -0.001 4.360 4.350 0.018 0.000 0.261 413 T C 1.574 176.219 174.700 -0.092 0.000 1.110 413 T CA 0.528 62.543 62.100 -0.142 0.000 1.113 413 T CB 0.269 69.057 68.868 -0.134 0.000 0.917 413 T HN 0.053 nan 8.240 nan 0.000 0.499 414 K N 1.484 121.847 120.400 -0.061 0.000 2.166 414 K HA 0.231 4.562 4.320 0.018 0.000 0.201 414 K C 0.977 177.560 176.600 -0.028 0.000 1.052 414 K CA 0.302 56.565 56.287 -0.039 0.000 0.969 414 K CB 0.194 32.678 32.500 -0.027 0.000 0.761 414 K HN 0.406 nan 8.250 nan 0.000 0.459 415 N N 1.069 119.753 118.700 -0.027 0.000 2.621 415 N HA 0.172 4.923 4.740 0.018 0.000 0.237 415 N C -1.160 174.345 175.510 -0.009 0.000 0.997 415 N CA -0.108 52.936 53.050 -0.011 0.000 0.918 415 N CB 0.433 38.919 38.487 -0.001 0.000 1.122 415 N HN -0.053 nan 8.380 nan 0.000 0.510 416 R N 3.465 123.962 120.500 -0.005 0.000 2.651 416 R HA 0.247 4.598 4.340 0.018 0.000 0.282 416 R C -1.742 174.574 176.300 0.027 0.000 1.565 416 R CA -1.348 54.753 56.100 0.003 0.000 1.661 416 R CB 1.118 31.397 30.300 -0.034 0.000 1.189 416 R HN 0.452 nan 8.270 nan 0.000 0.621 417 P HA -0.147 nan 4.420 nan 0.000 0.218 417 P C -0.240 177.069 177.300 0.016 0.000 1.146 417 P CA 1.068 64.175 63.100 0.012 0.000 0.813 417 P CB 0.363 32.065 31.700 0.005 0.000 0.778 418 L N -1.756 119.464 121.223 -0.006 0.000 2.393 418 L HA 0.413 4.764 4.340 0.018 0.000 0.260 418 L C -0.562 176.070 176.870 -0.396 0.000 1.002 418 L CA -1.181 53.545 54.840 -0.190 0.000 0.818 418 L CB 1.659 43.615 42.059 -0.171 0.000 1.369 418 L HN -0.239 nan 8.230 nan 0.000 0.412 419 L N 2.180 122.914 121.223 -0.815 0.000 2.331 419 L HA 0.567 4.918 4.340 0.018 0.000 0.275 419 L C -1.337 175.098 176.870 -0.726 0.000 1.022 419 L CA -0.714 53.761 54.840 -0.609 0.000 0.812 419 L CB 1.565 43.261 42.059 -0.605 0.000 1.257 419 L HN 0.434 nan 8.230 nan 0.000 0.435 420 Y N 0.808 121.094 120.300 -0.024 0.000 2.545 420 Y HA 0.486 5.047 4.550 0.017 0.000 0.348 420 Y C -0.266 175.785 175.900 0.250 0.000 1.002 420 Y CA -0.945 57.240 58.100 0.141 0.000 1.039 420 Y CB 2.095 40.702 38.460 0.245 0.000 1.271 420 Y HN 0.462 nan 8.280 nan 0.000 0.467 421 N N 2.027 120.936 118.700 0.350 0.000 2.503 421 N HA 0.330 5.081 4.740 0.018 0.000 0.287 421 N C -1.919 173.622 175.510 0.052 0.000 1.096 421 N CA -0.753 52.380 53.050 0.138 0.000 0.936 421 N CB 0.890 39.402 38.487 0.043 0.000 1.570 421 N HN 0.469 nan 8.380 nan 0.000 0.504 422 F N 1.989 121.866 119.950 -0.122 0.000 2.458 422 F HA 0.653 5.191 4.527 0.017 0.000 0.330 422 F C -0.145 175.548 175.800 -0.178 0.000 1.082 422 F CA -0.937 56.942 58.000 -0.202 0.000 0.995 422 F CB 1.083 39.867 39.000 -0.360 0.000 1.170 422 F HN 0.314 nan 8.300 nan 0.000 0.478 423 L N 1.150 122.421 121.223 0.080 0.000 3.086 423 L HA 0.324 4.675 4.340 0.018 0.000 0.274 423 L C 0.309 177.100 176.870 -0.132 0.000 1.184 423 L CA 0.124 54.922 54.840 -0.069 0.000 1.002 423 L CB 0.452 42.407 42.059 -0.174 0.000 1.383 423 L HN 0.736 nan 8.230 nan 0.000 0.582 424 S N 1.193 116.927 115.700 0.058 0.000 2.835 424 S HA 0.270 4.751 4.470 0.018 0.000 0.248 424 S C -0.226 174.570 174.600 0.327 0.000 1.070 424 S CA -0.329 57.911 58.200 0.067 0.000 1.090 424 S CB 0.545 63.746 63.200 0.002 0.000 0.978 424 S HN 0.130 nan 8.310 nan 0.000 0.510 425 L N 3.215 124.655 121.223 0.361 0.000 2.328 425 L HA 0.457 4.808 4.340 0.018 0.000 0.280 425 L C -0.038 177.054 176.870 0.370 0.000 1.111 425 L CA 0.224 55.217 54.840 0.254 0.000 0.909 425 L CB -0.167 41.918 42.059 0.042 0.000 1.277 425 L HN 0.052 nan 8.230 nan 0.000 0.433 426 E N 4.053 124.365 120.200 0.187 0.000 2.167 426 E HA 0.140 4.501 4.350 0.018 0.000 0.284 426 E C -0.360 176.163 176.600 -0.128 0.000 1.016 426 E CA -0.236 55.974 56.400 -0.316 0.000 0.817 426 E CB 0.745 30.057 29.700 -0.647 0.000 1.080 426 E HN 0.598 nan 8.360 nan 0.000 0.397 427 F N 1.391 121.272 119.950 -0.115 0.000 2.688 427 F HA 0.188 4.726 4.527 0.018 0.000 0.310 427 F C 1.572 177.336 175.800 -0.059 0.000 1.098 427 F CA -0.131 57.831 58.000 -0.064 0.000 1.228 427 F CB -0.375 38.604 39.000 -0.034 0.000 1.042 427 F HN 0.284 nan 8.300 nan 0.000 0.557 428 S N 0.517 116.005 115.700 -0.354 0.000 2.441 428 S HA -0.301 4.180 4.470 0.018 0.000 0.242 428 S C 1.325 175.893 174.600 -0.054 0.000 1.018 428 S CA 1.743 59.816 58.200 -0.213 0.000 0.988 428 S CB -0.808 62.225 63.200 -0.277 0.000 0.778 428 S HN 0.683 nan 8.310 nan 0.000 0.498 429 D N 0.316 120.704 120.400 -0.021 0.000 2.363 429 D HA 0.106 4.757 4.640 0.018 0.000 0.214 429 D C 0.014 176.346 176.300 0.052 0.000 1.093 429 D CA -0.377 53.629 54.000 0.010 0.000 0.837 429 D CB -0.923 39.876 40.800 -0.001 0.000 0.948 429 D HN 0.545 nan 8.370 nan 0.000 0.507 430 N N 0.635 119.387 118.700 0.088 0.000 2.457 430 N HA 0.090 4.841 4.740 0.018 0.000 0.250 430 N C 0.847 176.398 175.510 0.068 0.000 0.982 430 N CA -0.434 52.664 53.050 0.080 0.000 0.941 430 N CB 0.637 39.172 38.487 0.079 0.000 1.120 430 N HN -0.172 nan 8.380 nan 0.000 0.505 431 N N 2.262 120.986 118.700 0.040 0.000 2.094 431 N HA -0.233 4.519 4.740 0.018 0.000 0.191 431 N C 0.997 176.519 175.510 0.020 0.000 1.023 431 N CA 1.250 54.316 53.050 0.027 0.000 0.857 431 N CB 0.124 38.620 38.487 0.015 0.000 1.013 431 N HN 0.735 nan 8.380 nan 0.000 0.426 432 E N 0.227 120.434 120.200 0.012 0.000 2.001 432 E HA -0.102 4.259 4.350 0.018 0.000 0.193 432 E C 2.065 178.655 176.600 -0.016 0.000 0.994 432 E CA 0.729 57.126 56.400 -0.006 0.000 0.815 432 E CB 0.028 29.723 29.700 -0.009 0.000 0.770 432 E HN 0.041 nan 8.360 nan 0.000 0.453 433 M N 1.605 121.192 119.600 -0.022 0.000 2.088 433 M HA -0.245 4.246 4.480 0.018 0.000 0.256 433 M C 2.214 178.540 176.300 0.044 0.000 1.071 433 M CA 1.957 57.195 55.300 -0.104 0.000 1.097 433 M CB -1.150 31.327 32.600 -0.205 0.000 1.315 433 M HN 0.190 nan 8.290 nan 0.000 0.406 434 K N -0.707 119.845 120.400 0.252 0.000 2.520 434 K HA -0.168 4.163 4.320 0.018 0.000 0.197 434 K C 1.016 177.681 176.600 0.108 0.000 1.043 434 K CA 1.185 57.639 56.287 0.278 0.000 0.944 434 K CB -0.122 32.469 32.500 0.151 0.000 0.770 434 K HN 0.302 nan 8.250 nan 0.000 0.480 435 E N 0.641 120.855 120.200 0.024 0.000 2.364 435 E HA 0.120 4.481 4.350 0.018 0.000 0.196 435 E C 1.907 178.446 176.600 -0.101 0.000 0.990 435 E CA 0.308 56.687 56.400 -0.035 0.000 0.886 435 E CB 0.148 29.825 29.700 -0.039 0.000 0.866 435 E HN 0.428 nan 8.360 nan 0.000 0.493 436 I N 0.443 120.918 120.570 -0.158 0.000 2.703 436 I HA 0.028 4.209 4.170 0.018 0.000 0.259 436 I C 0.895 176.776 176.117 -0.393 0.000 1.151 436 I CA 0.334 61.448 61.300 -0.310 0.000 1.470 436 I CB 0.248 37.987 38.000 -0.436 0.000 1.112 436 I HN -0.148 nan 8.210 nan 0.000 0.437 437 A N 1.430 124.080 122.820 -0.284 0.000 2.375 437 A HA 0.688 5.019 4.320 0.018 0.000 0.295 437 A C -0.646 176.962 177.584 0.039 0.000 1.066 437 A CA -0.495 51.389 52.037 -0.255 0.000 0.722 437 A CB 0.977 19.645 19.000 -0.553 0.000 1.206 437 A HN 0.041 nan 8.150 nan 0.000 0.435 438 K N 2.295 122.652 120.400 -0.071 0.000 2.443 438 K HA 0.643 4.974 4.320 0.018 0.000 0.251 438 K C -2.986 173.432 176.600 -0.305 0.000 0.972 438 K CA -2.067 54.156 56.287 -0.106 0.000 0.833 438 K CB 2.369 34.785 32.500 -0.139 0.000 1.317 438 K HN 0.359 nan 8.250 nan 0.000 0.441 439 P HA 0.117 nan 4.420 nan 0.000 0.272 439 P C -2.564 174.327 177.300 -0.682 0.000 1.230 439 P CA -1.176 61.322 63.100 -1.004 0.000 0.788 439 P CB -0.116 31.104 31.700 -0.800 0.000 0.949 440 P HA 0.043 nan 4.420 nan 0.000 0.268 440 P C 1.105 178.148 177.300 -0.427 0.000 1.208 440 P CA -0.001 62.815 63.100 -0.474 0.000 0.777 440 P CB 0.387 31.814 31.700 -0.456 0.000 0.875 441 R N 2.000 122.369 120.500 -0.217 0.000 2.103 441 R HA -0.198 4.153 4.340 0.018 0.000 0.242 441 R C 2.070 178.293 176.300 -0.129 0.000 1.142 441 R CA 2.083 58.097 56.100 -0.143 0.000 0.960 441 R CB -0.834 29.431 30.300 -0.057 0.000 0.858 441 R HN 0.594 nan 8.270 nan 0.000 0.439 442 F N -0.456 119.399 119.950 -0.158 0.000 2.216 442 F HA -0.083 4.455 4.527 0.018 0.000 0.300 442 F C 1.761 177.462 175.800 -0.165 0.000 1.085 442 F CA 0.710 58.639 58.000 -0.119 0.000 1.326 442 F CB -0.739 38.207 39.000 -0.090 0.000 1.027 442 F HN -0.233 nan 8.300 nan 0.000 0.497 443 V N 1.240 120.427 119.914 -1.212 0.000 2.358 443 V HA -0.271 3.860 4.120 0.018 0.000 0.246 443 V C 2.500 178.233 176.094 -0.601 0.000 1.047 443 V CA 2.255 63.848 62.300 -1.180 0.000 1.035 443 V CB -0.966 29.963 31.823 -1.491 0.000 0.658 443 V HN 0.453 nan 8.190 nan 0.000 0.452 444 Q N -0.175 119.368 119.800 -0.429 0.000 2.124 444 Q HA -0.240 4.111 4.340 0.018 0.000 0.202 444 Q C 2.176 178.125 176.000 -0.084 0.000 0.977 444 Q CA 1.703 57.379 55.803 -0.211 0.000 0.850 444 Q CB -0.224 28.411 28.738 -0.173 0.000 0.901 444 Q HN 0.697 nan 8.270 nan 0.000 0.429 445 E N 0.574 120.736 120.200 -0.063 0.000 2.204 445 E HA -0.125 4.236 4.350 0.018 0.000 0.194 445 E C 1.842 178.496 176.600 0.089 0.000 0.989 445 E CA 1.012 57.429 56.400 0.028 0.000 0.824 445 E CB 0.009 29.741 29.700 0.055 0.000 0.756 445 E HN 0.560 nan 8.360 nan 0.000 0.477 446 I N -2.868 117.761 120.570 0.098 0.000 4.139 446 I HA 0.196 4.377 4.170 0.018 0.000 0.335 446 I C 0.879 177.152 176.117 0.260 0.000 1.327 446 I CA -0.408 61.017 61.300 0.209 0.000 1.112 446 I CB 0.697 38.868 38.000 0.284 0.000 1.058 446 I HN -0.212 nan 8.210 nan 0.000 0.396 447 S N 1.680 117.485 115.700 0.175 0.000 2.515 447 S HA 0.196 4.677 4.470 0.018 0.000 0.285 447 S C 1.084 175.841 174.600 0.262 0.000 1.265 447 S CA -0.228 58.120 58.200 0.247 0.000 1.079 447 S CB 0.494 63.777 63.200 0.140 0.000 0.877 447 S HN 0.403 nan 8.310 nan 0.000 0.493 448 M N 4.746 124.507 119.600 0.268 0.000 2.229 448 M HA -0.071 4.420 4.480 0.018 0.000 0.264 448 M C 1.962 178.464 176.300 0.337 0.000 1.063 448 M CA 1.128 56.580 55.300 0.253 0.000 1.114 448 M CB -0.360 32.206 32.600 -0.056 0.000 1.387 448 M HN 0.600 nan 8.290 nan 0.000 0.420 449 V N 0.828 120.936 119.914 0.324 0.000 2.295 449 V HA -0.263 3.868 4.120 0.018 0.000 0.246 449 V C 2.095 178.436 176.094 0.413 0.000 1.049 449 V CA 2.106 64.644 62.300 0.396 0.000 1.024 449 V CB -0.883 31.087 31.823 0.244 0.000 0.648 449 V HN 0.502 nan 8.190 nan 0.000 0.447 450 N N 0.485 119.345 118.700 0.267 0.000 2.149 450 N HA -0.223 4.528 4.740 0.018 0.000 0.188 450 N C 1.870 177.501 175.510 0.201 0.000 1.019 450 N CA 1.603 54.776 53.050 0.204 0.000 0.857 450 N CB -0.287 38.272 38.487 0.120 0.000 0.997 450 N HN 0.345 nan 8.380 nan 0.000 0.426 451 R N 0.013 120.638 120.500 0.208 0.000 2.148 451 R HA 0.142 4.493 4.340 0.018 0.000 0.227 451 R C 1.740 178.075 176.300 0.059 0.000 1.103 451 R CA 1.072 57.255 56.100 0.138 0.000 0.983 451 R CB -0.272 30.143 30.300 0.190 0.000 0.874 451 R HN 0.336 nan 8.270 nan 0.000 0.451 452 L N -1.783 119.508 121.223 0.114 0.000 2.357 452 L HA 0.187 4.538 4.340 0.018 0.000 0.211 452 L C 0.529 177.224 176.870 -0.290 0.000 1.075 452 L CA 0.066 54.812 54.840 -0.156 0.000 0.830 452 L CB 0.045 41.959 42.059 -0.242 0.000 0.996 452 L HN 0.198 nan 8.230 nan 0.000 0.467 453 W N 1.912 123.226 121.300 0.023 0.000 1.993 453 W HA 0.312 4.983 4.660 0.019 0.000 0.288 453 W C -2.320 174.226 176.519 0.045 0.000 0.844 453 W CA -1.856 55.504 57.345 0.024 0.000 2.039 453 W CB -0.037 29.434 29.460 0.018 0.000 2.270 453 W HN -0.081 nan 8.180 nan 0.000 0.389 454 P HA -0.045 nan 4.420 nan 0.000 0.268 454 P C -0.024 177.374 177.300 0.163 0.000 1.205 454 P CA 0.299 63.482 63.100 0.139 0.000 0.771 454 P CB 0.974 32.722 31.700 0.081 0.000 0.858 455 D N 2.879 123.354 120.400 0.126 0.000 2.435 455 D HA 0.211 4.862 4.640 0.018 0.000 0.230 455 D C -0.795 175.569 176.300 0.106 0.000 1.215 455 D CA 0.308 54.376 54.000 0.113 0.000 0.947 455 D CB -0.174 40.667 40.800 0.068 0.000 1.048 455 D HN -0.084 nan 8.370 nan 0.000 0.512 456 V N 2.069 122.076 119.914 0.156 0.000 3.078 456 V HA 0.700 4.831 4.120 0.018 0.000 0.311 456 V C -0.388 175.811 176.094 0.175 0.000 1.138 456 V CA -0.508 61.887 62.300 0.157 0.000 1.007 456 V CB 2.385 34.307 31.823 0.166 0.000 1.045 456 V HN 0.682 nan 8.190 nan 0.000 0.432 457 S N 1.351 117.127 115.700 0.127 0.000 2.625 457 S HA 0.920 5.401 4.470 0.018 0.000 0.271 457 S C 0.155 174.806 174.600 0.084 0.000 1.161 457 S CA 0.135 58.376 58.200 0.068 0.000 0.820 457 S CB 1.416 64.615 63.200 -0.002 0.000 1.137 457 S HN 2.331 nan 8.310 nan 0.000 0.470 458 G N 1.528 110.357 108.800 0.049 0.000 2.583 458 G HA2 -0.037 3.934 3.960 0.018 0.000 0.292 458 G HA3 -0.037 3.934 3.960 0.018 0.000 0.292 458 G C 1.129 176.083 174.900 0.090 0.000 1.203 458 G CA 1.085 46.215 45.100 0.051 0.000 0.987 458 G HN 1.961 nan 8.290 nan 0.000 0.554 459 A N -0.792 122.065 122.820 0.062 0.000 1.933 459 A HA 0.079 4.410 4.320 0.018 0.000 0.218 459 A C 2.153 179.774 177.584 0.062 0.000 1.175 459 A CA 2.337 54.407 52.037 0.054 0.000 0.628 459 A CB -0.570 18.448 19.000 0.031 0.000 0.814 459 A HN 0.761 nan 8.150 nan 0.000 0.444 460 E N -1.480 118.762 120.200 0.070 0.000 2.049 460 E HA -0.259 4.102 4.350 0.018 0.000 0.198 460 E C 1.897 178.545 176.600 0.081 0.000 1.007 460 E CA 1.764 58.202 56.400 0.063 0.000 0.809 460 E CB -0.360 29.382 29.700 0.069 0.000 0.749 460 E HN 0.807 nan 8.360 nan 0.000 0.450 461 Y N 1.419 121.726 120.300 0.012 0.000 2.181 461 Y HA -0.231 4.330 4.550 0.018 0.000 0.288 461 Y C 2.163 178.064 175.900 0.003 0.000 1.146 461 Y CA 1.246 59.357 58.100 0.018 0.000 1.164 461 Y CB -0.036 38.438 38.460 0.023 0.000 0.982 461 Y HN -0.017 nan 8.280 nan 0.000 0.515 462 I N 0.701 121.353 120.570 0.138 0.000 2.151 462 I HA -0.342 3.839 4.170 0.018 0.000 0.243 462 I C 2.192 178.278 176.117 -0.050 0.000 1.080 462 I CA 1.712 63.035 61.300 0.039 0.000 1.339 462 I CB -1.269 36.764 38.000 0.055 0.000 1.039 462 I HN 0.311 nan 8.210 nan 0.000 0.409 463 K N 0.309 120.688 120.400 -0.034 0.000 2.032 463 K HA -0.181 4.150 4.320 0.018 0.000 0.209 463 K C 2.110 178.657 176.600 -0.088 0.000 1.048 463 K CA 0.967 57.225 56.287 -0.048 0.000 0.927 463 K CB -0.358 32.126 32.500 -0.027 0.000 0.712 463 K HN 0.220 nan 8.250 nan 0.000 0.441 464 L N 1.760 122.904 121.223 -0.131 0.000 2.043 464 L HA -0.209 4.142 4.340 0.018 0.000 0.212 464 L C 1.939 178.694 176.870 -0.192 0.000 1.075 464 L CA 1.725 56.459 54.840 -0.177 0.000 0.752 464 L CB -0.690 41.217 42.059 -0.254 0.000 0.891 464 L HN 0.254 nan 8.230 nan 0.000 0.432 465 L N -0.687 120.380 121.223 -0.260 0.000 2.056 465 L HA -0.231 4.120 4.340 0.018 0.000 0.207 465 L C 2.748 179.553 176.870 -0.108 0.000 1.078 465 L CA 1.108 55.824 54.840 -0.207 0.000 0.749 465 L CB -0.392 41.519 42.059 -0.246 0.000 0.901 465 L HN 0.328 nan 8.230 nan 0.000 0.433 466 Q N 0.162 119.909 119.800 -0.088 0.000 2.020 466 Q HA -0.118 4.233 4.340 0.018 0.000 0.202 466 Q C 0.516 176.487 176.000 -0.048 0.000 0.982 466 Q CA 1.048 56.818 55.803 -0.055 0.000 0.838 466 Q CB -0.109 28.604 28.738 -0.042 0.000 0.899 466 Q HN 0.471 nan 8.270 nan 0.000 0.423 467 R N 1.558 122.026 120.500 -0.054 0.000 2.590 467 R HA 0.035 4.386 4.340 0.018 0.000 0.274 467 R C 0.073 176.343 176.300 -0.049 0.000 1.061 467 R CA 0.050 56.120 56.100 -0.050 0.000 1.081 467 R CB 0.140 30.406 30.300 -0.057 0.000 0.984 467 R HN 0.218 nan 8.270 nan 0.000 0.448 468 E N 1.697 121.874 120.200 -0.038 0.000 2.357 468 E HA -0.090 4.271 4.350 0.018 0.000 0.194 468 E C -0.020 176.556 176.600 -0.040 0.000 1.177 468 E CA 0.279 56.665 56.400 -0.024 0.000 0.998 468 E CB -0.051 29.640 29.700 -0.015 0.000 1.106 468 E HN 0.538 nan 8.360 nan 0.000 0.470 469 E N 0.350 120.509 120.200 -0.067 0.000 2.463 469 E HA -0.060 4.301 4.350 0.018 0.000 0.191 469 E C -0.442 176.070 176.600 -0.146 0.000 1.083 469 E CA -0.144 56.183 56.400 -0.121 0.000 0.872 469 E CB 0.109 29.731 29.700 -0.130 0.000 0.966 469 E HN 0.323 nan 8.360 nan 0.000 0.491 470 Y N 1.149 121.324 120.300 -0.208 0.000 2.316 470 Y HA 0.319 4.880 4.550 0.019 0.000 0.331 470 Y C -0.801 174.984 175.900 -0.192 0.000 1.083 470 Y CA -0.502 57.467 58.100 -0.219 0.000 1.206 470 Y CB 0.412 38.760 38.460 -0.186 0.000 1.195 470 Y HN -0.180 nan 8.280 nan 0.000 0.497 471 L N 8.618 129.201 121.223 -1.066 0.000 2.365 471 L HA 0.523 4.874 4.340 0.018 0.000 0.273 471 L C -2.418 173.944 176.870 -0.847 0.000 1.000 471 L CA -2.443 51.853 54.840 -0.906 0.000 0.819 471 L CB 1.998 43.454 42.059 -1.005 0.000 1.284 471 L HN 0.550 nan 8.230 nan 0.000 0.418 472 P HA -0.004 nan 4.420 nan 0.000 0.268 472 P C 0.240 177.687 177.300 0.245 0.000 1.205 472 P CA -0.108 62.969 63.100 -0.038 0.000 0.771 472 P CB 0.842 32.588 31.700 0.077 0.000 0.858 473 E N 2.570 122.897 120.200 0.212 0.000 2.204 473 E HA -0.209 4.152 4.350 0.018 0.000 0.194 473 E C 0.950 177.538 176.600 -0.019 0.000 0.989 473 E CA 1.584 58.050 56.400 0.111 0.000 0.824 473 E CB -0.502 29.269 29.700 0.117 0.000 0.756 473 E HN 0.461 nan 8.360 nan 0.000 0.477 474 D N -0.442 119.976 120.400 0.030 0.000 2.363 474 D HA -0.124 4.527 4.640 0.018 0.000 0.220 474 D C 1.172 177.456 176.300 -0.026 0.000 0.994 474 D CA 0.344 54.338 54.000 -0.010 0.000 0.890 474 D CB -0.027 40.786 40.800 0.021 0.000 0.906 474 D HN 0.367 nan 8.370 nan 0.000 0.530 475 Q N 0.077 119.886 119.800 0.015 0.000 2.319 475 Q HA 0.103 4.454 4.340 0.018 0.000 0.209 475 Q C 0.661 176.576 176.000 -0.141 0.000 0.884 475 Q CA -0.322 55.511 55.803 0.049 0.000 0.938 475 Q CB 0.837 29.702 28.738 0.211 0.000 1.098 475 Q HN 0.109 nan 8.270 nan 0.000 0.517 476 R N 2.527 122.719 120.500 -0.514 0.000 2.442 476 R HA 0.121 4.472 4.340 0.018 0.000 0.291 476 R C -2.477 173.409 176.300 -0.689 0.000 1.069 476 R CA -1.596 53.737 56.100 -1.279 0.000 1.022 476 R CB 0.439 29.826 30.300 -1.522 0.000 0.976 476 R HN -0.175 nan 8.270 nan 0.000 0.443 477 P HA 0.054 nan 4.420 nan 0.000 0.270 477 P C -1.222 175.842 177.300 -0.393 0.000 1.242 477 P CA 0.196 63.059 63.100 -0.395 0.000 0.768 477 P CB 0.537 32.097 31.700 -0.233 0.000 0.820 478 K N 3.246 123.429 120.400 -0.360 0.000 2.244 478 K HA 0.248 4.579 4.320 0.018 0.000 0.263 478 K C 0.432 176.819 176.600 -0.354 0.000 1.103 478 K CA -0.207 55.879 56.287 -0.334 0.000 0.966 478 K CB 0.426 32.754 32.500 -0.287 0.000 1.429 478 K HN 0.300 nan 8.250 nan 0.000 0.434 479 V N -0.438 119.283 119.914 -0.322 0.000 3.623 479 V HA 0.098 4.230 4.120 0.018 0.000 0.283 479 V C 1.004 177.051 176.094 -0.078 0.000 1.643 479 V CA -0.266 61.929 62.300 -0.175 0.000 1.121 479 V CB 0.335 32.208 31.823 0.083 0.000 0.933 479 V HN 0.543 nan 8.190 nan 0.000 0.420 480 E N 0.910 121.035 120.200 -0.125 0.000 2.478 480 E HA 0.182 4.543 4.350 0.018 0.000 0.194 480 E C 0.609 177.208 176.600 -0.002 0.000 1.045 480 E CA 0.310 56.753 56.400 0.072 0.000 0.868 480 E CB 0.276 30.023 29.700 0.080 0.000 0.885 480 E HN 0.772 nan 8.360 nan 0.000 0.505 481 Q N 0.254 119.811 119.800 -0.404 0.000 2.589 481 Q HA 0.277 4.628 4.340 0.018 0.000 0.245 481 Q C -1.721 173.705 176.000 -0.956 0.000 0.931 481 Q CA -0.347 55.095 55.803 -0.602 0.000 0.730 481 Q CB 1.013 29.203 28.738 -0.913 0.000 1.315 481 Q HN 0.028 nan 8.270 nan 0.000 0.469 482 F N 0.451 120.292 119.950 -0.181 0.000 2.532 482 F HA 0.537 5.075 4.527 0.019 0.000 0.321 482 F C -0.175 175.771 175.800 0.243 0.000 1.089 482 F CA -1.026 56.979 58.000 0.008 0.000 0.926 482 F CB 1.468 40.455 39.000 -0.022 0.000 1.168 482 F HN 0.394 nan 8.300 nan 0.000 0.459 483 C N 4.943 124.516 119.300 0.456 0.000 2.382 483 C HA 0.916 5.387 4.460 0.018 0.000 0.327 483 C C -1.141 173.869 174.990 0.033 0.000 1.250 483 C CA -0.592 58.391 59.018 -0.059 0.000 1.707 483 C CB -0.227 27.387 27.740 -0.212 0.000 2.272 483 C HN 0.661 nan 8.230 nan 0.000 0.506 484 L N 5.135 126.220 121.223 -0.230 0.000 2.401 484 L HA 0.867 5.218 4.340 0.018 0.000 0.266 484 L C 0.004 176.541 176.870 -0.556 0.000 0.991 484 L CA -0.194 54.455 54.840 -0.318 0.000 0.818 484 L CB 1.652 43.565 42.059 -0.244 0.000 1.321 484 L HN 0.885 nan 8.230 nan 0.000 0.413 485 A N 1.046 123.253 122.820 -1.023 0.000 2.427 485 A HA 0.923 5.254 4.320 0.018 0.000 0.298 485 A C -0.528 176.791 177.584 -0.440 0.000 1.036 485 A CA -0.125 51.456 52.037 -0.761 0.000 0.701 485 A CB 1.647 20.077 19.000 -0.951 0.000 1.250 485 A HN 0.788 nan 8.150 nan 0.000 0.412 486 G N 1.166 109.970 108.800 0.007 0.000 2.638 486 G HA2 0.568 4.539 3.960 0.018 0.000 0.302 486 G HA3 0.568 4.539 3.960 0.018 0.000 0.302 486 G C -0.540 174.553 174.900 0.322 0.000 1.365 486 G CA -0.735 44.471 45.100 0.177 0.000 0.987 486 G HN 0.671 nan 8.290 nan 0.000 0.495 487 M N 1.816 121.555 119.600 0.232 0.000 2.238 487 M HA 0.398 4.889 4.480 0.018 0.000 0.347 487 M C 1.096 177.396 176.300 -0.001 0.000 1.173 487 M CA -0.226 55.080 55.300 0.009 0.000 1.147 487 M CB 1.264 33.824 32.600 -0.066 0.000 1.547 487 M HN 0.681 nan 8.290 nan 0.000 0.455 488 A N 2.503 125.293 122.820 -0.050 0.000 2.603 488 A HA 0.316 4.647 4.320 0.018 0.000 0.235 488 A C 1.291 178.886 177.584 0.018 0.000 1.035 488 A CA 0.918 52.951 52.037 -0.008 0.000 0.755 488 A CB -0.808 18.169 19.000 -0.037 0.000 0.954 488 A HN 1.280 nan 8.150 nan 0.000 0.511 489 G N 1.549 110.391 108.800 0.071 0.000 2.195 489 G HA2 -0.207 3.764 3.960 0.018 0.000 0.246 489 G HA3 -0.207 3.764 3.960 0.018 0.000 0.246 489 G C 0.565 175.551 174.900 0.143 0.000 0.984 489 G CA 0.394 45.564 45.100 0.116 0.000 0.633 489 G HN 1.318 nan 8.290 nan 0.000 0.525 490 S N 0.028 115.790 115.700 0.103 0.000 2.560 490 S HA 0.488 4.969 4.470 0.018 0.000 0.284 490 S C -0.455 174.278 174.600 0.221 0.000 1.327 490 S CA 0.245 58.508 58.200 0.106 0.000 1.055 490 S CB 0.952 64.186 63.200 0.057 0.000 0.868 490 S HN 0.788 nan 8.310 nan 0.000 0.506 491 Y N 1.804 122.145 120.300 0.069 0.000 2.373 491 Y HA 0.402 4.962 4.550 0.016 0.000 0.336 491 Y C -0.604 175.293 175.900 -0.005 0.000 0.979 491 Y CA -0.563 57.585 58.100 0.080 0.000 1.080 491 Y CB 1.337 39.890 38.460 0.155 0.000 1.190 491 Y HN 0.528 nan 8.280 nan 0.000 0.446 492 T N 6.031 120.182 114.554 -0.672 0.000 2.758 492 T HA 0.175 4.536 4.350 0.018 0.000 0.285 492 T C -0.809 173.242 174.700 -1.082 0.000 0.981 492 T CA -0.517 61.186 62.100 -0.661 0.000 0.965 492 T CB 0.742 69.376 68.868 -0.390 0.000 0.927 492 T HN 0.581 nan 8.240 nan 0.000 0.448 493 D N 1.202 121.152 120.400 -0.750 0.000 2.360 493 D HA 0.213 4.864 4.640 0.018 0.000 0.242 493 D C -0.006 176.156 176.300 -0.231 0.000 1.184 493 D CA -0.733 53.002 54.000 -0.441 0.000 0.930 493 D CB 0.426 41.218 40.800 -0.013 0.000 1.161 493 D HN 0.297 nan 8.370 nan 0.000 0.447 494 F N 2.014 121.939 119.950 -0.041 0.000 2.629 494 F HA 0.126 4.662 4.527 0.017 0.000 0.369 494 F C 1.193 176.974 175.800 -0.032 0.000 1.125 494 F CA 0.855 58.773 58.000 -0.136 0.000 1.330 494 F CB 0.261 39.130 39.000 -0.218 0.000 1.071 494 F HN 0.292 nan 8.300 nan 0.000 0.595 495 H N -0.911 118.063 119.070 -0.160 0.000 2.967 495 H HA 0.618 5.185 4.556 0.019 0.000 0.318 495 H C -1.999 173.106 175.328 -0.373 0.000 1.375 495 H CA -1.149 54.813 56.048 -0.144 0.000 1.132 495 H CB 0.613 30.264 29.762 -0.186 0.000 1.848 495 H HN 0.340 nan 8.280 nan 0.000 0.524 496 V N 1.424 121.258 119.914 -0.133 0.000 2.547 496 V HA 0.146 4.277 4.120 0.018 0.000 0.299 496 V C -0.149 176.077 176.094 0.219 0.000 1.040 496 V CA -0.570 61.706 62.300 -0.040 0.000 0.913 496 V CB 1.477 33.288 31.823 -0.020 0.000 0.992 496 V HN 0.676 nan 8.190 nan 0.000 0.449 497 D N 3.328 123.895 120.400 0.279 0.000 2.399 497 D HA 0.226 4.877 4.640 0.018 0.000 0.241 497 D C 0.012 176.479 176.300 0.278 0.000 1.133 497 D CA 0.076 54.207 54.000 0.218 0.000 0.890 497 D CB 0.366 41.289 40.800 0.205 0.000 1.201 497 D HN 0.346 nan 8.370 nan 0.000 0.432 498 F N -0.178 119.934 119.950 0.270 0.000 2.602 498 F HA 0.340 4.877 4.527 0.017 0.000 0.367 498 F C 1.559 177.602 175.800 0.405 0.000 1.126 498 F CA -1.259 56.939 58.000 0.329 0.000 1.321 498 F CB -0.812 38.377 39.000 0.314 0.000 1.094 498 F HN 0.499 nan 8.300 nan 0.000 0.594 499 G N 0.778 109.868 108.800 0.483 0.000 2.168 499 G HA2 0.083 4.054 3.960 0.018 0.000 0.263 499 G HA3 0.083 4.054 3.960 0.018 0.000 0.263 499 G C 1.119 176.117 174.900 0.163 0.000 0.977 499 G CA 0.526 45.716 45.100 0.149 0.000 0.659 499 G HN 2.506 nan 8.290 nan 0.000 0.533 500 G N -1.036 107.890 108.800 0.210 0.000 2.221 500 G HA2 0.088 4.059 3.960 0.018 0.000 0.265 500 G HA3 0.088 4.059 3.960 0.018 0.000 0.265 500 G C 0.669 175.661 174.900 0.154 0.000 1.041 500 G CA 1.296 46.484 45.100 0.147 0.000 0.807 500 G HN 2.374 nan 8.290 nan 0.000 0.502 501 S N -0.635 115.220 115.700 0.258 0.000 2.585 501 S HA 0.673 5.154 4.470 0.018 0.000 0.273 501 S C 0.680 175.302 174.600 0.036 0.000 1.339 501 S CA 0.228 58.556 58.200 0.213 0.000 1.028 501 S CB 1.782 65.278 63.200 0.493 0.000 0.906 501 S HN 0.714 nan 8.310 nan 0.000 0.528 502 S N 0.742 116.300 115.700 -0.236 0.000 2.617 502 S HA 0.542 5.023 4.470 0.018 0.000 0.269 502 S C -0.317 174.036 174.600 -0.411 0.000 1.292 502 S CA -0.761 57.157 58.200 -0.470 0.000 1.010 502 S CB 0.854 63.579 63.200 -0.793 0.000 0.944 502 S HN 0.643 nan 8.310 nan 0.000 0.536 503 V N 2.773 122.674 119.914 -0.022 0.000 2.656 503 V HA 0.464 4.595 4.120 0.018 0.000 0.307 503 V C -1.060 175.341 176.094 0.512 0.000 1.051 503 V CA -0.875 61.573 62.300 0.247 0.000 0.893 503 V CB 1.295 33.190 31.823 0.121 0.000 0.999 503 V HN 0.855 nan 8.190 nan 0.000 0.426 504 Y N 3.281 123.884 120.300 0.506 0.000 2.409 504 Y HA 0.830 5.392 4.550 0.019 0.000 0.339 504 Y C -1.322 174.787 175.900 0.348 0.000 1.033 504 Y CA -1.714 56.592 58.100 0.343 0.000 1.094 504 Y CB 1.439 40.011 38.460 0.187 0.000 1.210 504 Y HN 0.620 nan 8.280 nan 0.000 0.456 505 Y N 4.024 124.428 120.300 0.172 0.000 2.287 505 Y HA 0.349 4.910 4.550 0.018 0.000 0.321 505 Y C -1.849 174.161 175.900 0.182 0.000 1.173 505 Y CA -0.765 57.388 58.100 0.087 0.000 1.124 505 Y CB 0.909 39.376 38.460 0.010 0.000 1.201 505 Y HN 1.024 nan 8.280 nan 0.000 0.421 506 H N 6.083 125.183 119.070 0.050 0.000 2.529 506 H HA 0.550 5.117 4.556 0.018 0.000 0.348 506 H C -1.187 174.171 175.328 0.050 0.000 1.079 506 H CA -0.761 55.352 56.048 0.108 0.000 1.198 506 H CB 1.059 30.915 29.762 0.158 0.000 1.521 506 H HN 0.534 nan 8.280 nan 0.000 0.514 507 I N 7.256 127.523 120.570 -0.505 0.000 2.322 507 I HA -0.036 4.145 4.170 0.018 0.000 0.292 507 I C 0.705 176.625 176.117 -0.329 0.000 1.060 507 I CA -0.237 60.893 61.300 -0.282 0.000 1.309 507 I CB 0.699 38.633 38.000 -0.110 0.000 1.415 507 I HN 0.670 nan 8.210 nan 0.000 0.492 508 L N 6.809 128.020 121.223 -0.021 0.000 2.127 508 L HA 0.140 4.491 4.340 0.018 0.000 0.203 508 L C 0.602 177.529 176.870 0.094 0.000 1.080 508 L CA 1.723 56.642 54.840 0.131 0.000 0.768 508 L CB -0.119 42.145 42.059 0.343 0.000 0.924 508 L HN 0.522 nan 8.230 nan 0.000 0.444 509 K N -1.858 118.588 120.400 0.077 0.000 2.523 509 K HA 0.557 4.888 4.320 0.018 0.000 0.257 509 K C -0.211 176.431 176.600 0.071 0.000 0.932 509 K CA -0.076 56.258 56.287 0.078 0.000 0.812 509 K CB 1.860 34.422 32.500 0.103 0.000 1.326 509 K HN 0.180 nan 8.250 nan 0.000 0.433 510 G N 1.576 110.417 108.800 0.069 0.000 2.481 510 G HA2 -0.193 3.778 3.960 0.018 0.000 0.230 510 G HA3 -0.193 3.778 3.960 0.018 0.000 0.230 510 G C -1.131 173.809 174.900 0.067 0.000 1.210 510 G CA -0.049 45.095 45.100 0.073 0.000 0.936 510 G HN 0.667 nan 8.290 nan 0.000 0.583 511 E N -0.628 119.624 120.200 0.085 0.000 2.400 511 E HA 0.550 4.911 4.350 0.018 0.000 0.285 511 E C -1.415 175.260 176.600 0.125 0.000 1.005 511 E CA -0.883 55.572 56.400 0.092 0.000 0.816 511 E CB 1.176 30.918 29.700 0.070 0.000 1.220 511 E HN 0.437 nan 8.360 nan 0.000 0.426 512 K N 3.112 123.606 120.400 0.157 0.000 2.375 512 K HA 0.546 4.877 4.320 0.018 0.000 0.249 512 K C -0.816 175.874 176.600 0.149 0.000 0.942 512 K CA -0.708 55.691 56.287 0.188 0.000 0.806 512 K CB 1.731 34.445 32.500 0.357 0.000 1.227 512 K HN 0.502 nan 8.250 nan 0.000 0.430 513 I N 2.752 123.357 120.570 0.060 0.000 2.354 513 I HA 0.278 4.459 4.170 0.018 0.000 0.286 513 I C -0.568 175.345 176.117 -0.340 0.000 1.007 513 I CA -0.728 60.522 61.300 -0.084 0.000 1.167 513 I CB 0.547 38.484 38.000 -0.105 0.000 1.320 513 I HN 0.278 nan 8.210 nan 0.000 0.458 514 F N 5.723 125.426 119.950 -0.411 0.000 2.396 514 F HA 0.383 4.922 4.527 0.020 0.000 0.343 514 F C -0.276 175.257 175.800 -0.444 0.000 1.104 514 F CA -0.242 57.537 58.000 -0.368 0.000 1.161 514 F CB 0.705 39.568 39.000 -0.229 0.000 1.146 514 F HN 0.234 nan 8.300 nan 0.000 0.522 515 Y N 4.671 125.150 120.300 0.299 0.000 2.334 515 Y HA 0.564 5.126 4.550 0.018 0.000 0.336 515 Y C 0.155 176.313 175.900 0.429 0.000 0.960 515 Y CA -1.241 57.102 58.100 0.406 0.000 1.164 515 Y CB 0.894 39.685 38.460 0.552 0.000 1.155 515 Y HN 0.391 nan 8.280 nan 0.000 0.478 516 I N 0.134 121.017 120.570 0.523 0.000 2.892 516 I HA 1.087 5.268 4.170 0.018 0.000 0.306 516 I C -1.053 175.329 176.117 0.442 0.000 1.078 516 I CA -1.230 60.365 61.300 0.491 0.000 1.032 516 I CB 2.541 40.789 38.000 0.413 0.000 1.229 516 I HN 0.565 nan 8.210 nan 0.000 0.435 517 A N 3.164 126.219 122.820 0.392 0.000 2.488 517 A HA 0.834 5.165 4.320 0.018 0.000 0.298 517 A C -0.331 177.077 177.584 -0.294 0.000 1.044 517 A CA -0.458 51.649 52.037 0.117 0.000 0.693 517 A CB 1.358 20.409 19.000 0.085 0.000 1.272 517 A HN 1.312 nan 8.150 nan 0.000 0.402 518 A N 2.838 125.274 122.820 -0.640 0.000 2.520 518 A HA 0.554 4.885 4.320 0.018 0.000 0.235 518 A C -2.077 174.866 177.584 -1.068 0.000 1.065 518 A CA -0.862 50.378 52.037 -1.327 0.000 0.764 518 A CB -0.466 18.066 19.000 -0.780 0.000 1.002 518 A HN 0.509 nan 8.150 nan 0.000 0.502 519 P HA 0.098 nan 4.420 nan 0.000 0.232 519 P C 0.066 176.803 177.300 -0.938 0.000 1.738 519 P CA 0.184 62.617 63.100 -1.112 0.000 0.948 519 P CB -0.902 30.439 31.700 -0.598 0.000 1.943 520 T N -2.946 111.121 114.554 -0.812 0.000 2.927 520 T HA 0.272 4.633 4.350 0.018 0.000 0.281 520 T C 1.242 175.715 174.700 -0.378 0.000 0.998 520 T CA -0.653 61.177 62.100 -0.451 0.000 1.019 520 T CB 1.472 70.167 68.868 -0.288 0.000 1.061 520 T HN -0.057 nan 8.240 nan 0.000 0.518 521 E N 0.287 120.426 120.200 -0.101 0.000 2.150 521 E HA -0.179 4.182 4.350 0.018 0.000 0.193 521 E C 2.069 178.689 176.600 0.033 0.000 0.985 521 E CA 1.212 57.648 56.400 0.059 0.000 0.814 521 E CB -0.281 29.460 29.700 0.069 0.000 0.752 521 E HN 0.909 nan 8.360 nan 0.000 0.466 522 Q N 0.989 120.768 119.800 -0.035 0.000 2.050 522 Q HA -0.173 4.178 4.340 0.018 0.000 0.202 522 Q C 1.689 177.681 176.000 -0.013 0.000 0.980 522 Q CA 1.619 57.408 55.803 -0.024 0.000 0.840 522 Q CB 0.017 28.724 28.738 -0.053 0.000 0.898 522 Q HN 0.089 nan 8.270 nan 0.000 0.424 523 N N -0.257 118.386 118.700 -0.095 0.000 2.142 523 N HA -0.111 4.640 4.740 0.018 0.000 0.186 523 N C 1.475 177.037 175.510 0.087 0.000 1.023 523 N CA 1.054 54.066 53.050 -0.064 0.000 0.852 523 N CB -0.397 37.947 38.487 -0.238 0.000 0.998 523 N HN 0.239 nan 8.380 nan 0.000 0.424 524 F N 1.512 121.484 119.950 0.038 0.000 2.134 524 F HA -0.006 4.531 4.527 0.018 0.000 0.299 524 F C 2.407 178.277 175.800 0.117 0.000 1.097 524 F CA 0.501 58.547 58.000 0.075 0.000 1.264 524 F CB -1.105 37.911 39.000 0.027 0.000 1.001 524 F HN 0.004 nan 8.300 nan 0.000 0.479 525 A N -0.097 122.882 122.820 0.266 0.000 1.902 525 A HA -0.058 4.273 4.320 0.018 0.000 0.217 525 A C 2.470 180.151 177.584 0.161 0.000 1.181 525 A CA 1.875 54.011 52.037 0.164 0.000 0.623 525 A CB -1.292 17.770 19.000 0.102 0.000 0.818 525 A HN 0.298 nan 8.150 nan 0.000 0.443 526 A N -1.377 121.556 122.820 0.188 0.000 1.883 526 A HA -0.149 4.182 4.320 0.018 0.000 0.217 526 A C 2.180 179.996 177.584 0.386 0.000 1.186 526 A CA 1.770 53.949 52.037 0.235 0.000 0.624 526 A CB -0.873 18.240 19.000 0.190 0.000 0.822 526 A HN 0.768 nan 8.150 nan 0.000 0.444 527 Y N 0.219 120.673 120.300 0.256 0.000 2.200 527 Y HA -0.210 4.352 4.550 0.020 0.000 0.290 527 Y C 2.544 178.474 175.900 0.051 0.000 1.137 527 Y CA 2.234 60.338 58.100 0.006 0.000 1.163 527 Y CB -0.436 37.930 38.460 -0.157 0.000 0.988 527 Y HN 0.494 nan 8.280 nan 0.000 0.518 528 Q N -0.125 119.699 119.800 0.040 0.000 2.079 528 Q HA -0.162 4.189 4.340 0.018 0.000 0.200 528 Q C 2.305 178.242 176.000 -0.105 0.000 0.974 528 Q CA 1.522 57.270 55.803 -0.092 0.000 0.840 528 Q CB -0.319 28.425 28.738 0.010 0.000 0.898 528 Q HN 0.574 nan 8.270 nan 0.000 0.430 529 A N 0.411 123.226 122.820 -0.008 0.000 1.898 529 A HA -0.224 4.107 4.320 0.018 0.000 0.216 529 A C 2.012 179.587 177.584 -0.015 0.000 1.181 529 A CA 1.530 53.565 52.037 -0.003 0.000 0.620 529 A CB -1.043 17.982 19.000 0.041 0.000 0.819 529 A HN 0.670 nan 8.150 nan 0.000 0.442 530 H N -0.958 118.070 119.070 -0.070 0.000 2.421 530 H HA -0.101 4.468 4.556 0.021 0.000 0.298 530 H C 1.735 176.954 175.328 -0.182 0.000 1.087 530 H CA 1.776 57.784 56.048 -0.067 0.000 1.330 530 H CB 0.150 29.942 29.762 0.050 0.000 1.388 530 H HN 0.394 nan 8.280 nan 0.000 0.526 531 E N 0.057 120.019 120.200 -0.397 0.000 2.299 531 E HA -0.057 4.304 4.350 0.018 0.000 0.193 531 E C 2.058 178.478 176.600 -0.301 0.000 0.998 531 E CA 1.371 57.491 56.400 -0.466 0.000 0.851 531 E CB -0.026 29.308 29.700 -0.610 0.000 0.795 531 E HN 0.687 nan 8.360 nan 0.000 0.492 532 T N -3.296 111.126 114.554 -0.221 0.000 3.014 532 T HA 0.159 4.520 4.350 0.018 0.000 0.250 532 T C 1.172 175.799 174.700 -0.123 0.000 1.060 532 T CA 0.185 62.196 62.100 -0.148 0.000 1.040 532 T CB 0.003 68.805 68.868 -0.109 0.000 0.971 532 T HN 0.017 nan 8.240 nan 0.000 0.497 533 S N 2.631 118.253 115.700 -0.130 0.000 2.572 533 S HA 0.241 4.722 4.470 0.018 0.000 0.279 533 S C -1.546 172.986 174.600 -0.112 0.000 1.341 533 S CA -1.056 57.085 58.200 -0.098 0.000 1.043 533 S CB 0.871 64.026 63.200 -0.075 0.000 0.887 533 S HN 0.119 nan 8.310 nan 0.000 0.516 534 P HA 0.119 nan 4.420 nan 0.000 0.236 534 P C -0.119 177.146 177.300 -0.059 0.000 1.177 534 P CA 0.139 63.200 63.100 -0.065 0.000 0.773 534 P CB -0.128 31.546 31.700 -0.044 0.000 0.878 535 D N -0.898 119.470 120.400 -0.054 0.000 2.423 535 D HA 0.035 4.686 4.640 0.018 0.000 0.238 535 D C 0.737 177.010 176.300 -0.044 0.000 1.142 535 D CA 0.995 54.976 54.000 -0.032 0.000 0.884 535 D CB 0.487 41.286 40.800 -0.002 0.000 1.199 535 D HN -0.211 nan 8.370 nan 0.000 0.438 536 T N 0.267 114.808 114.554 -0.020 0.000 3.186 536 T HA 0.038 4.399 4.350 0.018 0.000 0.292 536 T C 1.147 175.834 174.700 -0.022 0.000 0.915 536 T CA 0.517 62.608 62.100 -0.015 0.000 0.902 536 T CB 0.026 68.880 68.868 -0.024 0.000 1.192 536 T HN 0.584 nan 8.240 nan 0.000 0.563 537 T N -0.704 113.855 114.554 0.008 0.000 3.054 537 T HA 0.228 4.589 4.350 0.018 0.000 0.255 537 T C 0.571 175.341 174.700 0.117 0.000 1.035 537 T CA -0.065 62.055 62.100 0.033 0.000 0.941 537 T CB 0.178 69.070 68.868 0.039 0.000 1.026 537 T HN 0.103 nan 8.240 nan 0.000 0.533 538 T N 2.404 117.049 114.554 0.152 0.000 2.758 538 T HA 0.373 4.734 4.350 0.018 0.000 0.285 538 T C -1.134 173.765 174.700 0.330 0.000 0.981 538 T CA -0.711 61.527 62.100 0.230 0.000 0.965 538 T CB 0.705 69.683 68.868 0.183 0.000 0.927 538 T HN 0.415 nan 8.240 nan 0.000 0.448 539 W N 4.706 126.108 121.300 0.171 0.000 2.251 539 W HA 0.236 4.905 4.660 0.016 0.000 0.327 539 W C 0.872 177.425 176.519 0.056 0.000 1.361 539 W CA -1.523 55.942 57.345 0.200 0.000 1.234 539 W CB 0.014 29.682 29.460 0.348 0.000 1.212 539 W HN 0.758 nan 8.180 nan 0.000 0.557 540 F N 4.594 124.131 119.950 -0.688 0.000 2.333 540 F HA -0.015 4.522 4.527 0.018 0.000 0.300 540 F C 1.865 177.053 175.800 -1.020 0.000 1.083 540 F CA 2.169 59.493 58.000 -1.125 0.000 1.395 540 F CB -0.449 37.534 39.000 -1.695 0.000 1.056 540 F HN 0.430 nan 8.300 nan 0.000 0.529 541 G N -0.103 107.842 108.800 -1.425 0.000 2.432 541 G HA2 -0.244 3.727 3.960 0.018 0.000 0.219 541 G HA3 -0.244 3.727 3.960 0.018 0.000 0.219 541 G C 1.201 175.889 174.900 -0.354 0.000 1.135 541 G CA 0.938 45.383 45.100 -1.090 0.000 0.767 541 G HN 0.370 nan 8.290 nan 0.000 0.550 542 D N 0.307 120.672 120.400 -0.058 0.000 2.363 542 D HA -0.021 4.630 4.640 0.018 0.000 0.220 542 D C 2.229 178.463 176.300 -0.110 0.000 0.994 542 D CA 0.490 54.511 54.000 0.036 0.000 0.890 542 D CB 0.102 41.015 40.800 0.188 0.000 0.906 542 D HN 0.673 nan 8.370 nan 0.000 0.530 543 I N -3.643 116.751 120.570 -0.292 0.000 4.082 543 I HA 0.387 4.568 4.170 0.018 0.000 0.337 543 I C 1.540 177.424 176.117 -0.388 0.000 1.352 543 I CA -0.232 60.909 61.300 -0.266 0.000 1.097 543 I CB 0.512 38.393 38.000 -0.199 0.000 1.048 543 I HN -0.216 nan 8.210 nan 0.000 0.393 544 A N 1.498 123.967 122.820 -0.585 0.000 2.251 544 A HA 0.066 4.397 4.320 0.018 0.000 0.209 544 A C 1.067 178.462 177.584 -0.315 0.000 1.187 544 A CA 0.355 52.013 52.037 -0.632 0.000 0.823 544 A CB -0.646 17.760 19.000 -0.991 0.000 0.846 544 A HN 0.637 nan 8.150 nan 0.000 0.486 545 N N -1.446 117.126 118.700 -0.214 0.000 2.738 545 N HA -0.182 4.569 4.740 0.018 0.000 0.249 545 N C 0.700 176.151 175.510 -0.098 0.000 1.047 545 N CA 1.698 54.674 53.050 -0.123 0.000 0.707 545 N CB -1.808 36.617 38.487 -0.103 0.000 0.937 545 N HN 1.470 nan 8.380 nan 0.000 0.545 546 G N -1.666 107.079 108.800 -0.090 0.000 2.225 546 G HA2 -0.179 3.792 3.960 0.018 0.000 0.267 546 G HA3 -0.179 3.792 3.960 0.018 0.000 0.267 546 G C 1.111 175.986 174.900 -0.041 0.000 1.024 546 G CA 1.120 46.196 45.100 -0.040 0.000 0.784 546 G HN 1.333 nan 8.290 nan 0.000 0.507 547 A N -1.061 121.700 122.820 -0.098 0.000 1.970 547 A HA 0.501 4.832 4.320 0.018 0.000 0.216 547 A C 1.480 179.066 177.584 0.002 0.000 1.170 547 A CA 1.359 53.352 52.037 -0.072 0.000 0.645 547 A CB 0.182 19.104 19.000 -0.131 0.000 0.816 547 A HN 1.079 nan 8.150 nan 0.000 0.447 548 V N 2.514 122.420 119.914 -0.013 0.000 2.521 548 V HA 0.199 4.330 4.120 0.018 0.000 0.286 548 V C -0.123 176.112 176.094 0.236 0.000 1.034 548 V CA 0.016 62.397 62.300 0.134 0.000 1.045 548 V CB 0.521 32.385 31.823 0.068 0.000 0.974 548 V HN 0.340 nan 8.190 nan 0.000 0.480 549 K N 4.311 124.895 120.400 0.306 0.000 2.350 549 K HA 0.601 4.932 4.320 0.018 0.000 0.241 549 K C -0.540 176.275 176.600 0.358 0.000 0.994 549 K CA -0.999 55.458 56.287 0.285 0.000 0.839 549 K CB 2.215 34.845 32.500 0.217 0.000 1.244 549 K HN 0.545 nan 8.250 nan 0.000 0.443 550 R N 0.845 121.519 120.500 0.290 0.000 2.387 550 R HA 0.474 4.825 4.340 0.018 0.000 0.314 550 R C -1.303 175.071 176.300 0.124 0.000 0.958 550 R CA -0.600 55.657 56.100 0.262 0.000 0.846 550 R CB 1.285 31.765 30.300 0.300 0.000 1.147 550 R HN 0.406 nan 8.270 nan 0.000 0.447 551 V N 5.171 125.121 119.914 0.060 0.000 2.569 551 V HA 0.429 4.560 4.120 0.018 0.000 0.301 551 V C -1.209 174.887 176.094 0.003 0.000 1.044 551 V CA -0.573 61.737 62.300 0.017 0.000 0.874 551 V CB 1.967 33.773 31.823 -0.028 0.000 1.002 551 V HN 0.499 nan 8.190 nan 0.000 0.424 552 V N 7.896 127.815 119.914 0.009 0.000 2.432 552 V HA 0.519 4.650 4.120 0.018 0.000 0.275 552 V C -0.063 176.038 176.094 0.012 0.000 1.043 552 V CA -0.222 62.091 62.300 0.022 0.000 0.925 552 V CB 1.187 33.027 31.823 0.029 0.000 0.985 552 V HN 0.780 nan 8.190 nan 0.000 0.466 553 I N 5.513 126.103 120.570 0.033 0.000 2.362 553 I HA 0.448 4.629 4.170 0.018 0.000 0.289 553 I C 0.251 176.398 176.117 0.050 0.000 0.994 553 I CA -0.119 61.194 61.300 0.022 0.000 1.158 553 I CB 1.275 39.278 38.000 0.005 0.000 1.315 553 I HN 0.506 nan 8.210 nan 0.000 0.451 554 K N 3.800 124.218 120.400 0.030 0.000 2.139 554 K HA 0.377 4.708 4.320 0.018 0.000 0.243 554 K C -0.193 176.414 176.600 0.012 0.000 0.983 554 K CA -1.059 55.246 56.287 0.030 0.000 0.890 554 K CB 1.192 33.708 32.500 0.027 0.000 1.090 554 K HN 0.514 nan 8.250 nan 0.000 0.445 555 E N 0.182 120.390 120.200 0.013 0.000 2.900 555 E HA -0.190 4.171 4.350 0.018 0.000 0.259 555 E C 0.598 177.185 176.600 -0.021 0.000 0.918 555 E CA 1.439 57.835 56.400 -0.007 0.000 0.960 555 E CB -0.152 29.561 29.700 0.022 0.000 0.908 555 E HN 0.780 nan 8.360 nan 0.000 0.511 556 G N 3.253 111.995 108.800 -0.097 0.000 2.195 556 G HA2 -0.295 3.677 3.960 0.018 0.000 0.246 556 G HA3 -0.295 3.677 3.960 0.018 0.000 0.246 556 G C 0.008 174.922 174.900 0.023 0.000 0.984 556 G CA 0.306 45.394 45.100 -0.021 0.000 0.633 556 G HN 0.562 nan 8.290 nan 0.000 0.525 557 Q N 0.382 120.153 119.800 -0.048 0.000 2.214 557 Q HA 0.626 4.977 4.340 0.018 0.000 0.251 557 Q C -0.720 175.310 176.000 0.051 0.000 0.936 557 Q CA -0.110 55.708 55.803 0.024 0.000 0.894 557 Q CB 1.600 30.345 28.738 0.012 0.000 1.252 557 Q HN 0.194 nan 8.270 nan 0.000 0.448 558 T N 1.849 116.470 114.554 0.112 0.000 2.809 558 T HA 0.382 4.743 4.350 0.018 0.000 0.284 558 T C -0.940 173.791 174.700 0.051 0.000 0.992 558 T CA -0.610 61.588 62.100 0.164 0.000 0.957 558 T CB 0.865 69.855 68.868 0.204 0.000 0.942 558 T HN 0.254 nan 8.240 nan 0.000 0.439 559 L N 4.045 125.296 121.223 0.046 0.000 2.334 559 L HA 0.632 4.983 4.340 0.018 0.000 0.277 559 L C -1.108 175.782 176.870 0.034 0.000 1.075 559 L CA -0.520 54.269 54.840 -0.084 0.000 0.804 559 L CB 0.712 42.540 42.059 -0.385 0.000 1.174 559 L HN 0.595 nan 8.230 nan 0.000 0.438 560 L N 6.571 127.830 121.223 0.060 0.000 2.415 560 L HA 0.505 4.856 4.340 0.018 0.000 0.268 560 L C -0.915 176.162 176.870 0.345 0.000 0.984 560 L CA -0.291 54.722 54.840 0.288 0.000 0.853 560 L CB 1.262 43.487 42.059 0.277 0.000 1.215 560 L HN 0.460 nan 8.230 nan 0.000 0.419 561 I N 4.447 125.102 120.570 0.142 0.000 2.339 561 I HA 0.425 4.606 4.170 0.018 0.000 0.290 561 I C -2.094 173.832 176.117 -0.318 0.000 0.994 561 I CA -1.864 59.338 61.300 -0.164 0.000 1.191 561 I CB 1.644 39.480 38.000 -0.274 0.000 1.343 561 I HN 0.293 nan 8.210 nan 0.000 0.458 562 P HA 0.212 nan 4.420 nan 0.000 0.289 562 P C -0.585 176.595 177.300 -0.199 0.000 1.299 562 P CA -0.585 61.974 63.100 -0.903 0.000 0.766 562 P CB 0.467 31.449 31.700 -1.196 0.000 1.226 563 A N -0.491 122.263 122.820 -0.110 0.000 2.511 563 A HA 0.431 4.762 4.320 0.018 0.000 0.242 563 A C 1.378 179.042 177.584 0.134 0.000 1.069 563 A CA 1.041 53.098 52.037 0.032 0.000 0.763 563 A CB -1.656 17.344 19.000 0.000 0.000 1.001 563 A HN 0.838 nan 8.150 nan 0.000 0.498 564 G N 1.164 110.069 108.800 0.176 0.000 2.475 564 G HA2 -0.235 3.736 3.960 0.018 0.000 0.209 564 G HA3 -0.235 3.736 3.960 0.018 0.000 0.209 564 G C 0.097 175.078 174.900 0.135 0.000 1.127 564 G CA -0.049 45.189 45.100 0.230 0.000 0.681 564 G HN 0.918 nan 8.290 nan 0.000 0.517 565 W N 2.390 123.693 121.300 0.005 0.000 2.513 565 W HA 0.423 5.094 4.660 0.018 0.000 0.339 565 W C 1.097 177.647 176.519 0.052 0.000 1.257 565 W CA 0.160 57.495 57.345 -0.016 0.000 1.280 565 W CB -0.036 29.392 29.460 -0.054 0.000 1.214 565 W HN 0.268 nan 8.180 nan 0.000 0.567 566 I N 6.354 126.975 120.570 0.085 0.000 2.395 566 I HA 0.172 4.353 4.170 0.018 0.000 0.289 566 I C 0.533 176.762 176.117 0.187 0.000 1.023 566 I CA -0.328 60.923 61.300 -0.082 0.000 1.350 566 I CB 0.465 38.264 38.000 -0.335 0.000 1.409 566 I HN 0.407 nan 8.210 nan 0.000 0.507 567 H N 4.422 123.422 119.070 -0.116 0.000 3.046 567 H HA 0.840 5.408 4.556 0.020 0.000 0.361 567 H C -1.804 173.338 175.328 -0.311 0.000 1.235 567 H CA -1.250 54.776 56.048 -0.036 0.000 1.146 567 H CB 1.342 31.108 29.762 0.008 0.000 1.859 567 H HN 0.618 nan 8.280 nan 0.000 0.548 568 A N 1.453 124.071 122.820 -0.337 0.000 2.423 568 A HA 0.707 5.038 4.320 0.018 0.000 0.304 568 A C -0.852 176.523 177.584 -0.348 0.000 1.104 568 A CA -0.324 51.340 52.037 -0.621 0.000 0.757 568 A CB 2.051 20.260 19.000 -1.317 0.000 1.313 568 A HN 1.002 nan 8.150 nan 0.000 0.423 569 V N 1.743 121.399 119.914 -0.431 0.000 2.808 569 V HA 0.746 4.877 4.120 0.018 0.000 0.308 569 V C -1.808 174.260 176.094 -0.044 0.000 1.099 569 V CA -0.642 61.416 62.300 -0.404 0.000 0.920 569 V CB 1.531 32.767 31.823 -0.979 0.000 1.014 569 V HN 1.191 nan 8.190 nan 0.000 0.425 570 L N 5.266 126.621 121.223 0.220 0.000 2.322 570 L HA 0.834 5.185 4.340 0.018 0.000 0.279 570 L C 0.304 177.287 176.870 0.189 0.000 1.036 570 L CA 0.446 55.519 54.840 0.387 0.000 0.807 570 L CB 2.218 44.682 42.059 0.675 0.000 1.226 570 L HN 0.874 nan 8.230 nan 0.000 0.433 571 T N 5.317 119.978 114.554 0.178 0.000 2.929 571 T HA 0.331 4.692 4.350 0.018 0.000 0.331 571 T C -2.090 172.683 174.700 0.121 0.000 1.120 571 T CA -1.002 61.175 62.100 0.128 0.000 0.973 571 T CB 0.888 69.818 68.868 0.104 0.000 1.036 571 T HN 0.490 nan 8.240 nan 0.000 0.502 572 P HA 0.030 nan 4.420 nan 0.000 0.221 572 P C 0.012 177.346 177.300 0.057 0.000 1.150 572 P CA 0.497 63.647 63.100 0.083 0.000 0.800 572 P CB 0.321 32.063 31.700 0.071 0.000 0.787 573 V N -0.367 119.583 119.914 0.059 0.000 2.808 573 V HA 0.176 4.307 4.120 0.018 0.000 0.308 573 V C -0.759 175.366 176.094 0.052 0.000 1.099 573 V CA -1.081 61.242 62.300 0.040 0.000 0.920 573 V CB 1.968 33.816 31.823 0.041 0.000 1.014 573 V HN -0.229 nan 8.190 nan 0.000 0.425 574 D N 2.494 122.903 120.400 0.014 0.000 2.877 574 D HA 0.158 4.809 4.640 0.018 0.000 0.220 574 D C 0.080 176.492 176.300 0.188 0.000 1.089 574 D CA 1.242 55.276 54.000 0.056 0.000 0.811 574 D CB 0.385 41.123 40.800 -0.103 0.000 1.162 574 D HN 0.560 nan 8.370 nan 0.000 0.513 575 S N 0.728 116.590 115.700 0.270 0.000 2.588 575 S HA 0.730 5.211 4.470 0.018 0.000 0.275 575 S C -1.346 173.297 174.600 0.071 0.000 1.130 575 S CA -0.765 57.526 58.200 0.152 0.000 0.855 575 S CB 1.869 65.131 63.200 0.103 0.000 1.116 575 S HN 0.354 nan 8.310 nan 0.000 0.472 576 L N 2.421 123.652 121.223 0.014 0.000 2.470 576 L HA 0.845 5.196 4.340 0.018 0.000 0.268 576 L C -1.743 175.086 176.870 -0.068 0.000 0.964 576 L CA -0.265 54.532 54.840 -0.073 0.000 0.839 576 L CB 1.657 43.706 42.059 -0.016 0.000 1.276 576 L HN 0.499 nan 8.230 nan 0.000 0.403 577 V N 4.406 124.194 119.914 -0.210 0.000 2.971 577 V HA 0.563 4.694 4.120 0.018 0.000 0.309 577 V C -1.194 174.712 176.094 -0.313 0.000 1.130 577 V CA -0.529 61.637 62.300 -0.223 0.000 0.964 577 V CB 2.224 33.781 31.823 -0.443 0.000 1.029 577 V HN 0.535 nan 8.190 nan 0.000 0.427 578 F N 1.662 121.592 119.950 -0.032 0.000 2.493 578 F HA 0.869 5.407 4.527 0.020 0.000 0.329 578 F C 0.667 176.465 175.800 -0.004 0.000 1.126 578 F CA -0.145 57.914 58.000 0.098 0.000 0.937 578 F CB 2.273 41.403 39.000 0.217 0.000 1.146 578 F HN 0.683 nan 8.300 nan 0.000 0.442 579 G N 0.591 109.404 108.800 0.021 0.000 2.721 579 G HA2 0.742 4.713 3.960 0.018 0.000 0.296 579 G HA3 0.742 4.713 3.960 0.018 0.000 0.296 579 G C -1.289 173.256 174.900 -0.592 0.000 1.383 579 G CA -0.678 44.129 45.100 -0.489 0.000 0.788 579 G HN 0.928 nan 8.290 nan 0.000 0.500 580 G N -0.903 107.415 108.800 -0.803 0.000 2.579 580 G HA2 0.497 4.468 3.960 0.018 0.000 0.292 580 G HA3 0.497 4.468 3.960 0.018 0.000 0.292 580 G C -1.832 173.250 174.900 0.304 0.000 1.484 580 G CA -0.875 44.200 45.100 -0.042 0.000 0.813 580 G HN 0.651 nan 8.290 nan 0.000 0.515 581 N N -0.657 118.351 118.700 0.514 0.000 2.417 581 N HA 0.839 5.590 4.740 0.018 0.000 0.300 581 N C -0.789 175.151 175.510 0.717 0.000 1.102 581 N CA -0.479 52.913 53.050 0.569 0.000 0.886 581 N CB 1.727 40.587 38.487 0.621 0.000 1.203 581 N HN 0.616 nan 8.380 nan 0.000 0.496 582 F N -1.293 118.927 119.950 0.451 0.000 2.654 582 F HA 0.614 5.152 4.527 0.019 0.000 0.308 582 F C -1.794 174.264 175.800 0.430 0.000 1.108 582 F CA -1.295 56.955 58.000 0.418 0.000 0.957 582 F CB 1.188 40.377 39.000 0.315 0.000 1.309 582 F HN 0.055 nan 8.300 nan 0.000 0.446 583 L N 2.726 124.215 121.223 0.443 0.000 2.329 583 L HA 0.691 5.042 4.340 0.018 0.000 0.279 583 L C -0.892 176.188 176.870 0.350 0.000 1.014 583 L CA -0.785 54.196 54.840 0.234 0.000 0.814 583 L CB 1.883 43.923 42.059 -0.032 0.000 1.257 583 L HN 0.972 nan 8.230 nan 0.000 0.424 584 H N 0.463 119.622 119.070 0.147 0.000 2.961 584 H HA 0.370 4.937 4.556 0.018 0.000 0.371 584 H C -0.103 175.273 175.328 0.079 0.000 1.190 584 H CA -1.081 55.069 56.048 0.170 0.000 1.138 584 H CB 1.201 31.183 29.762 0.366 0.000 1.816 584 H HN 0.193 nan 8.280 nan 0.000 0.551 585 L N 1.967 123.220 121.223 0.050 0.000 2.131 585 L HA 0.003 4.354 4.340 0.018 0.000 0.210 585 L C 2.563 179.428 176.870 -0.009 0.000 1.092 585 L CA 2.169 56.990 54.840 -0.033 0.000 0.759 585 L CB -1.327 40.750 42.059 0.031 0.000 0.903 585 L HN 1.103 nan 8.230 nan 0.000 0.435 586 G N -0.639 108.240 108.800 0.133 0.000 2.475 586 G HA2 -0.296 3.675 3.960 0.018 0.000 0.220 586 G HA3 -0.296 3.675 3.960 0.018 0.000 0.220 586 G C 1.265 176.179 174.900 0.023 0.000 1.125 586 G CA 0.850 46.067 45.100 0.196 0.000 0.755 586 G HN 0.409 nan 8.290 nan 0.000 0.565 587 N N -0.354 118.155 118.700 -0.319 0.000 2.328 587 N HA 0.188 4.939 4.740 0.018 0.000 0.247 587 N C 1.397 176.792 175.510 -0.191 0.000 1.165 587 N CA -0.383 52.517 53.050 -0.251 0.000 0.873 587 N CB 0.740 39.013 38.487 -0.357 0.000 1.125 587 N HN 0.162 nan 8.380 nan 0.000 0.513 588 L N 1.186 122.317 121.223 -0.153 0.000 2.013 588 L HA -0.183 4.169 4.340 0.018 0.000 0.212 588 L C 1.771 178.590 176.870 -0.085 0.000 1.073 588 L CA 2.001 56.773 54.840 -0.113 0.000 0.753 588 L CB -0.121 41.875 42.059 -0.105 0.000 0.890 588 L HN 0.227 nan 8.230 nan 0.000 0.432 589 E N -1.342 118.818 120.200 -0.068 0.000 2.047 589 E HA -0.282 4.079 4.350 0.018 0.000 0.191 589 E C 2.139 178.710 176.600 -0.049 0.000 0.987 589 E CA 1.455 57.821 56.400 -0.057 0.000 0.799 589 E CB -0.405 29.276 29.700 -0.032 0.000 0.752 589 E HN 0.418 nan 8.360 nan 0.000 0.449 590 M N 1.536 121.122 119.600 -0.024 0.000 2.108 590 M HA -0.213 4.279 4.480 0.018 0.000 0.261 590 M C 1.961 178.247 176.300 -0.023 0.000 1.066 590 M CA 1.780 57.082 55.300 0.004 0.000 1.107 590 M CB -0.148 32.471 32.600 0.031 0.000 1.356 590 M HN -0.020 nan 8.290 nan 0.000 0.406 591 Q N -1.010 118.772 119.800 -0.029 0.000 2.096 591 Q HA -0.191 4.160 4.340 0.018 0.000 0.204 591 Q C 1.970 177.977 176.000 0.011 0.000 0.982 591 Q CA 1.859 57.669 55.803 0.012 0.000 0.850 591 Q CB -0.273 28.483 28.738 0.030 0.000 0.901 591 Q HN 0.468 nan 8.270 nan 0.000 0.422 592 M N -0.013 119.553 119.600 -0.058 0.000 2.132 592 M HA -0.108 4.383 4.480 0.018 0.000 0.263 592 M C 2.099 178.109 176.300 -0.484 0.000 1.065 592 M CA 1.315 56.503 55.300 -0.188 0.000 1.122 592 M CB -0.869 31.600 32.600 -0.217 0.000 1.365 592 M HN 0.064 nan 8.290 nan 0.000 0.411 593 R N 0.926 121.239 120.500 -0.312 0.000 2.094 593 R HA -0.112 4.239 4.340 0.018 0.000 0.239 593 R C 1.990 178.108 176.300 -0.304 0.000 1.137 593 R CA 1.862 57.806 56.100 -0.260 0.000 0.943 593 R CB -1.147 29.093 30.300 -0.100 0.000 0.850 593 R HN 0.239 nan 8.270 nan 0.000 0.433 594 V N 0.115 119.879 119.914 -0.251 0.000 2.407 594 V HA -0.230 3.901 4.120 0.018 0.000 0.248 594 V C 2.021 178.032 176.094 -0.138 0.000 1.055 594 V CA 1.894 64.052 62.300 -0.238 0.000 1.049 594 V CB -0.847 30.919 31.823 -0.094 0.000 0.662 594 V HN 0.346 nan 8.190 nan 0.000 0.455 595 Y N 1.123 121.237 120.300 -0.311 0.000 2.165 595 Y HA -0.246 4.315 4.550 0.018 0.000 0.286 595 Y C 2.729 178.538 175.900 -0.151 0.000 1.155 595 Y CA 1.854 59.743 58.100 -0.351 0.000 1.164 595 Y CB -0.530 37.664 38.460 -0.443 0.000 0.978 595 Y HN 0.396 nan 8.280 nan 0.000 0.513 596 H N -0.831 118.145 119.070 -0.156 0.000 2.353 596 H HA -0.143 4.424 4.556 0.018 0.000 0.300 596 H C 2.276 177.468 175.328 -0.226 0.000 1.090 596 H CA 1.496 57.420 56.048 -0.208 0.000 1.327 596 H CB -0.989 28.702 29.762 -0.119 0.000 1.383 596 H HN 0.419 nan 8.280 nan 0.000 0.508 597 L N 1.306 122.461 121.223 -0.113 0.000 2.017 597 L HA -0.155 4.196 4.340 0.018 0.000 0.208 597 L C 2.108 178.906 176.870 -0.120 0.000 1.073 597 L CA 1.703 56.452 54.840 -0.150 0.000 0.745 597 L CB -0.369 41.522 42.059 -0.280 0.000 0.894 597 L HN 0.171 nan 8.230 nan 0.000 0.432 598 E N -0.404 119.714 120.200 -0.138 0.000 2.038 598 E HA -0.228 4.133 4.350 0.018 0.000 0.195 598 E C 1.917 178.348 176.600 -0.281 0.000 1.000 598 E CA 1.455 57.756 56.400 -0.165 0.000 0.803 598 E CB -0.294 29.283 29.700 -0.205 0.000 0.750 598 E HN 0.563 nan 8.360 nan 0.000 0.448 599 N N 0.686 119.167 118.700 -0.366 0.000 2.166 599 N HA -0.128 4.623 4.740 0.018 0.000 0.186 599 N C 1.720 177.096 175.510 -0.222 0.000 1.019 599 N CA 1.209 54.043 53.050 -0.360 0.000 0.856 599 N CB -0.294 37.929 38.487 -0.440 0.000 0.993 599 N HN 0.134 nan 8.380 nan 0.000 0.426 600 A N 1.394 124.110 122.820 -0.173 0.000 1.902 600 A HA -0.050 4.281 4.320 0.018 0.000 0.217 600 A C 2.321 179.839 177.584 -0.109 0.000 1.181 600 A CA 0.856 52.818 52.037 -0.124 0.000 0.623 600 A CB -0.601 18.340 19.000 -0.098 0.000 0.818 600 A HN 0.196 nan 8.150 nan 0.000 0.443 601 I N -0.984 119.521 120.570 -0.109 0.000 2.226 601 I HA -0.234 3.947 4.170 0.018 0.000 0.245 601 I C 2.601 178.669 176.117 -0.081 0.000 1.100 601 I CA 1.093 62.337 61.300 -0.092 0.000 1.374 601 I CB -0.386 37.567 38.000 -0.078 0.000 1.057 601 I HN 0.253 nan 8.210 nan 0.000 0.413 602 R N 0.992 121.428 120.500 -0.106 0.000 2.200 602 R HA -0.156 4.196 4.340 0.018 0.000 0.234 602 R C 2.117 178.370 176.300 -0.079 0.000 1.127 602 R CA 0.983 57.028 56.100 -0.092 0.000 0.989 602 R CB -0.232 29.958 30.300 -0.183 0.000 0.869 602 R HN 0.425 nan 8.270 nan 0.000 0.459 603 K N 0.182 120.528 120.400 -0.090 0.000 2.148 603 K HA -0.144 4.187 4.320 0.018 0.000 0.204 603 K C 1.653 178.220 176.600 -0.056 0.000 1.050 603 K CA 1.210 57.454 56.287 -0.072 0.000 0.942 603 K CB 0.143 32.597 32.500 -0.076 0.000 0.724 603 K HN 0.044 nan 8.250 nan 0.000 0.446 604 E N 0.052 120.217 120.200 -0.058 0.000 2.166 604 E HA 0.031 4.392 4.350 0.018 0.000 0.192 604 E C -0.020 176.552 176.600 -0.046 0.000 0.967 604 E CA 0.401 56.769 56.400 -0.052 0.000 0.840 604 E CB 0.341 30.004 29.700 -0.061 0.000 0.795 604 E HN 0.249 nan 8.360 nan 0.000 0.470 605 I N -1.845 118.698 120.570 -0.044 0.000 2.509 605 I HA 0.432 4.613 4.170 0.018 0.000 0.293 605 I C -0.884 175.228 176.117 -0.009 0.000 1.020 605 I CA -1.100 60.178 61.300 -0.036 0.000 1.088 605 I CB 2.064 40.031 38.000 -0.055 0.000 1.267 605 I HN -0.272 nan 8.210 nan 0.000 0.430 606 R N 3.941 124.439 120.500 -0.003 0.000 2.267 606 R HA 0.637 4.988 4.340 0.018 0.000 0.319 606 R C -0.216 176.112 176.300 0.046 0.000 1.067 606 R CA -0.434 55.680 56.100 0.023 0.000 0.936 606 R CB 1.088 31.397 30.300 0.015 0.000 1.006 606 R HN 0.828 nan 8.270 nan 0.000 0.452 607 S N 1.715 117.482 115.700 0.111 0.000 2.704 607 S HA 0.297 4.778 4.470 0.018 0.000 0.296 607 S C -1.094 173.641 174.600 0.224 0.000 1.138 607 S CA -0.905 57.395 58.200 0.167 0.000 0.875 607 S CB 1.423 64.756 63.200 0.222 0.000 1.151 607 S HN 0.582 nan 8.310 nan 0.000 0.500 608 E N 0.965 121.337 120.200 0.287 0.000 2.231 608 E HA 0.257 4.618 4.350 0.018 0.000 0.277 608 E C 0.242 176.946 176.600 0.173 0.000 0.999 608 E CA -0.357 56.157 56.400 0.189 0.000 0.827 608 E CB 1.092 30.855 29.700 0.104 0.000 1.101 608 E HN 0.627 nan 8.360 nan 0.000 0.393 609 E N 2.112 122.390 120.200 0.131 0.000 2.265 609 E HA -0.238 4.123 4.350 0.018 0.000 0.196 609 E C 1.583 178.210 176.600 0.044 0.000 0.996 609 E CA 1.038 57.549 56.400 0.186 0.000 0.832 609 E CB -0.029 29.735 29.700 0.107 0.000 0.756 609 E HN 0.422 nan 8.360 nan 0.000 0.491 610 K N 0.451 120.745 120.400 -0.176 0.000 2.211 610 K HA -0.124 4.207 4.320 0.018 0.000 0.203 610 K C 1.231 177.618 176.600 -0.355 0.000 1.050 610 K CA 1.193 57.285 56.287 -0.325 0.000 0.945 610 K CB -0.254 31.959 32.500 -0.478 0.000 0.732 610 K HN 0.103 nan 8.250 nan 0.000 0.451 611 F N 0.412 120.272 119.950 -0.151 0.000 2.804 611 F HA 0.174 4.711 4.527 0.017 0.000 0.303 611 F C 0.275 175.871 175.800 -0.340 0.000 1.154 611 F CA -0.325 57.513 58.000 -0.271 0.000 1.401 611 F CB -0.129 38.586 39.000 -0.476 0.000 1.106 611 F HN -0.097 nan 8.300 nan 0.000 0.568 612 Y N -1.909 118.560 120.300 0.281 0.000 2.621 612 Y HA 0.334 4.894 4.550 0.017 0.000 0.334 612 Y C -0.270 175.588 175.900 -0.070 0.000 1.074 612 Y CA -2.009 56.232 58.100 0.234 0.000 1.149 612 Y CB 0.795 39.351 38.460 0.159 0.000 1.302 612 Y HN -0.265 nan 8.280 nan 0.000 0.501 613 F N 4.424 124.351 119.950 -0.038 0.000 2.533 613 F HA 0.245 4.783 4.527 0.018 0.000 0.378 613 F C -2.105 173.601 175.800 -0.156 0.000 1.070 613 F CA -2.103 55.667 58.000 -0.384 0.000 1.172 613 F CB 0.438 39.424 39.000 -0.023 0.000 1.085 613 F HN 0.154 nan 8.300 nan 0.000 0.552 614 P HA -0.018 nan 4.420 nan 0.000 0.262 614 P C -0.616 176.742 177.300 0.096 0.000 1.199 614 P CA 0.452 63.456 63.100 -0.161 0.000 0.763 614 P CB 0.268 31.759 31.700 -0.348 0.000 0.790 615 N N 1.293 120.081 118.700 0.148 0.000 2.735 615 N HA -0.239 4.512 4.740 0.018 0.000 0.248 615 N C 0.508 176.194 175.510 0.292 0.000 1.083 615 N CA 0.422 53.586 53.050 0.189 0.000 0.703 615 N CB -1.866 36.702 38.487 0.135 0.000 1.005 615 N HN 0.400 nan 8.380 nan 0.000 0.550 616 F N 1.202 121.255 119.950 0.172 0.000 2.043 616 F HA -0.285 4.253 4.527 0.020 0.000 0.297 616 F C 2.160 177.977 175.800 0.028 0.000 1.118 616 F CA 2.450 60.459 58.000 0.015 0.000 1.202 616 F CB -0.047 38.785 39.000 -0.282 0.000 0.965 616 F HN 0.253 nan 8.300 nan 0.000 0.482 617 E N -0.113 120.089 120.200 0.003 0.000 2.031 617 E HA -0.249 4.112 4.350 0.018 0.000 0.193 617 E C 2.095 178.898 176.600 0.337 0.000 0.994 617 E CA 1.335 57.666 56.400 -0.114 0.000 0.800 617 E CB -0.596 28.904 29.700 -0.333 0.000 0.752 617 E HN 0.379 nan 8.360 nan 0.000 0.447 618 L N 1.530 122.965 121.223 0.355 0.000 2.021 618 L HA -0.236 4.115 4.340 0.018 0.000 0.215 618 L C 2.281 179.367 176.870 0.360 0.000 1.074 618 L CA 1.555 56.633 54.840 0.398 0.000 0.760 618 L CB -0.620 41.593 42.059 0.256 0.000 0.889 618 L HN 0.201 nan 8.230 nan 0.000 0.433 619 L N -1.395 119.984 121.223 0.260 0.000 2.013 619 L HA -0.324 4.027 4.340 0.018 0.000 0.212 619 L C 2.406 179.303 176.870 0.045 0.000 1.073 619 L CA 1.981 56.930 54.840 0.181 0.000 0.753 619 L CB -0.447 41.632 42.059 0.033 0.000 0.890 619 L HN 0.434 nan 8.230 nan 0.000 0.432 620 H N -2.077 116.993 119.070 -0.001 0.000 2.395 620 H HA -0.132 4.435 4.556 0.018 0.000 0.299 620 H C 1.713 177.046 175.328 0.009 0.000 1.070 620 H CA 2.317 58.326 56.048 -0.064 0.000 1.356 620 H CB -0.316 29.355 29.762 -0.151 0.000 1.401 620 H HN 0.447 nan 8.280 nan 0.000 0.524 621 W N 0.054 121.503 121.300 0.250 0.000 2.338 621 W HA -0.215 4.456 4.660 0.018 0.000 0.304 621 W C 2.046 178.621 176.519 0.093 0.000 1.212 621 W CA 0.682 58.130 57.345 0.172 0.000 1.264 621 W CB -0.109 29.446 29.460 0.158 0.000 1.142 621 W HN 0.171 nan 8.180 nan 0.000 0.512 622 M N -1.682 118.090 119.600 0.285 0.000 2.200 622 M HA -0.151 4.340 4.480 0.018 0.000 0.265 622 M C 1.833 178.156 176.300 0.038 0.000 1.066 622 M CA 1.247 56.608 55.300 0.103 0.000 1.127 622 M CB -1.861 30.734 32.600 -0.009 0.000 1.379 622 M HN 0.128 nan 8.290 nan 0.000 0.420 623 Y N 0.712 120.988 120.300 -0.040 0.000 2.181 623 Y HA -0.279 4.282 4.550 0.019 0.000 0.288 623 Y C 2.651 178.526 175.900 -0.043 0.000 1.146 623 Y CA 2.118 60.176 58.100 -0.071 0.000 1.164 623 Y CB -0.153 38.228 38.460 -0.132 0.000 0.982 623 Y HN 0.172 nan 8.280 nan 0.000 0.515 624 M N -0.057 119.628 119.600 0.143 0.000 2.077 624 M HA -0.151 4.340 4.480 0.018 0.000 0.261 624 M C 2.392 178.712 176.300 0.034 0.000 1.070 624 M CA 1.747 57.094 55.300 0.077 0.000 1.125 624 M CB -0.501 32.123 32.600 0.039 0.000 1.339 624 M HN 0.041 nan 8.290 nan 0.000 0.409 625 R N -0.070 120.469 120.500 0.064 0.000 2.096 625 R HA -0.167 4.184 4.340 0.018 0.000 0.240 625 R C 1.185 177.466 176.300 -0.030 0.000 1.139 625 R CA 1.974 58.099 56.100 0.042 0.000 0.952 625 R CB -0.459 29.884 30.300 0.072 0.000 0.854 625 R HN 0.480 nan 8.270 nan 0.000 0.436 626 N N -0.966 117.679 118.700 -0.093 0.000 2.356 626 N HA 0.009 4.760 4.740 0.018 0.000 0.178 626 N C 1.226 176.616 175.510 -0.199 0.000 1.075 626 N CA 0.442 53.404 53.050 -0.148 0.000 0.889 626 N CB 0.786 39.157 38.487 -0.195 0.000 0.999 626 N HN 0.050 nan 8.380 nan 0.000 0.464 627 V N -0.467 119.290 119.914 -0.262 0.000 3.054 627 V HA 0.133 4.264 4.120 0.018 0.000 0.227 627 V C 1.620 177.616 176.094 -0.164 0.000 1.252 627 V CA 0.176 62.280 62.300 -0.327 0.000 1.279 627 V CB 0.083 31.424 31.823 -0.803 0.000 1.118 627 V HN -0.015 nan 8.190 nan 0.000 0.504 628 L N -0.050 121.109 121.223 -0.108 0.000 2.068 628 L HA 0.098 4.449 4.340 0.018 0.000 0.204 628 L C 2.193 179.079 176.870 0.026 0.000 1.076 628 L CA 1.559 56.407 54.840 0.013 0.000 0.753 628 L CB -1.024 41.082 42.059 0.079 0.000 0.910 628 L HN 0.211 nan 8.230 nan 0.000 0.439 629 L N -0.276 120.955 121.223 0.014 0.000 2.129 629 L HA -0.286 4.065 4.340 0.018 0.000 0.212 629 L C 2.566 179.449 176.870 0.022 0.000 1.087 629 L CA 1.528 56.386 54.840 0.029 0.000 0.757 629 L CB -0.119 41.955 42.059 0.026 0.000 0.896 629 L HN 0.485 nan 8.230 nan 0.000 0.434 630 E N 0.342 120.540 120.200 -0.003 0.000 2.007 630 E HA -0.288 4.073 4.350 0.018 0.000 0.194 630 E C 2.106 178.713 176.600 0.011 0.000 0.999 630 E CA 1.576 57.972 56.400 -0.006 0.000 0.811 630 E CB -0.050 29.632 29.700 -0.030 0.000 0.762 630 E HN 0.421 nan 8.360 nan 0.000 0.450 631 K N 0.249 120.659 120.400 0.016 0.000 2.074 631 K HA -0.165 4.166 4.320 0.018 0.000 0.209 631 K C 2.298 178.927 176.600 0.049 0.000 1.048 631 K CA 1.828 58.134 56.287 0.032 0.000 0.926 631 K CB -0.271 32.257 32.500 0.047 0.000 0.713 631 K HN 0.304 nan 8.250 nan 0.000 0.444 632 I N 0.824 121.441 120.570 0.078 0.000 2.179 632 I HA -0.263 3.918 4.170 0.018 0.000 0.242 632 I C 2.166 178.314 176.117 0.052 0.000 1.088 632 I CA 1.323 62.683 61.300 0.101 0.000 1.357 632 I CB -0.638 37.465 38.000 0.172 0.000 1.051 632 I HN 0.192 nan 8.210 nan 0.000 0.409 633 T N 0.230 114.810 114.554 0.043 0.000 2.720 633 T HA -0.186 4.175 4.350 0.018 0.000 0.268 633 T C 1.691 176.396 174.700 0.009 0.000 1.037 633 T CA 1.409 63.524 62.100 0.024 0.000 1.144 633 T CB -0.298 68.583 68.868 0.021 0.000 0.864 633 T HN 0.409 nan 8.240 nan 0.000 0.444 634 E N 1.218 121.422 120.200 0.008 0.000 2.021 634 E HA -0.153 4.208 4.350 0.018 0.000 0.200 634 E C 2.646 179.240 176.600 -0.009 0.000 1.015 634 E CA 1.193 57.592 56.400 -0.001 0.000 0.824 634 E CB -0.353 29.347 29.700 0.000 0.000 0.762 634 E HN 0.471 nan 8.360 nan 0.000 0.454 635 A N 1.714 124.526 122.820 -0.013 0.000 1.917 635 A HA -0.276 4.055 4.320 0.018 0.000 0.219 635 A C 1.873 179.431 177.584 -0.043 0.000 1.182 635 A CA 1.957 53.973 52.037 -0.034 0.000 0.633 635 A CB -0.709 18.260 19.000 -0.052 0.000 0.819 635 A HN 0.167 nan 8.150 nan 0.000 0.448 636 N N -0.298 118.381 118.700 -0.035 0.000 2.223 636 N HA -0.145 4.607 4.740 0.018 0.000 0.185 636 N C 1.861 177.357 175.510 -0.023 0.000 1.016 636 N CA 1.593 54.623 53.050 -0.033 0.000 0.863 636 N CB -0.365 38.114 38.487 -0.014 0.000 0.983 636 N HN 0.732 nan 8.380 nan 0.000 0.429 637 Q N 0.185 119.976 119.800 -0.016 0.000 2.123 637 Q HA 0.032 4.383 4.340 0.018 0.000 0.196 637 Q C 1.006 176.996 176.000 -0.017 0.000 0.958 637 Q CA 0.700 56.495 55.803 -0.013 0.000 0.841 637 Q CB 0.212 28.945 28.738 -0.008 0.000 0.915 637 Q HN 0.471 nan 8.270 nan 0.000 0.455 638 E N -0.049 120.139 120.200 -0.020 0.000 4.191 638 E HA 0.020 4.381 4.350 0.018 0.000 0.576 638 E C 1.408 177.991 176.600 -0.028 0.000 0.354 638 E CA 0.064 56.451 56.400 -0.021 0.000 3.711 638 E CB -0.306 29.382 29.700 -0.021 0.000 2.371 638 E HN 0.244 nan 8.360 nan 0.000 0.331 639 G N 0.133 108.914 108.800 -0.032 0.000 2.981 639 G HA2 -0.195 3.776 3.960 0.018 0.000 0.199 639 G HA3 -0.195 3.776 3.960 0.018 0.000 0.199 639 G C 0.196 175.065 174.900 -0.051 0.000 1.434 639 G CA 0.975 46.051 45.100 -0.039 0.000 0.800 639 G HN 0.309 nan 8.290 nan 0.000 0.702 640 S N -0.674 114.984 115.700 -0.071 0.000 2.550 640 S HA 0.256 4.737 4.470 0.018 0.000 0.274 640 S C -1.899 172.629 174.600 -0.120 0.000 1.110 640 S CA -0.602 57.552 58.200 -0.076 0.000 1.013 640 S CB 1.156 64.320 63.200 -0.059 0.000 1.152 640 S HN 0.477 nan 8.310 nan 0.000 0.450 641 D N 4.545 124.871 120.400 -0.124 0.000 2.343 641 D HA 0.197 4.848 4.640 0.018 0.000 0.255 641 D C 1.310 177.504 176.300 -0.175 0.000 1.187 641 D CA -0.121 53.772 54.000 -0.179 0.000 0.875 641 D CB 0.818 41.533 40.800 -0.141 0.000 1.136 641 D HN 0.651 nan 8.370 nan 0.000 0.469 642 M N 3.026 122.465 119.600 -0.268 0.000 2.394 642 M HA -0.051 4.440 4.480 0.018 0.000 0.264 642 M C 1.498 177.748 176.300 -0.083 0.000 1.073 642 M CA 0.674 55.872 55.300 -0.170 0.000 1.111 642 M CB 0.054 32.540 32.600 -0.190 0.000 1.401 642 M HN 0.205 nan 8.290 nan 0.000 0.448 643 R N 0.632 121.064 120.500 -0.113 0.000 2.369 643 R HA -0.054 4.297 4.340 0.018 0.000 0.200 643 R C 1.489 177.784 176.300 -0.008 0.000 1.046 643 R CA 0.517 56.604 56.100 -0.023 0.000 1.057 643 R CB -0.343 29.941 30.300 -0.027 0.000 0.888 643 R HN 0.429 nan 8.270 nan 0.000 0.474 644 E N 0.027 120.214 120.200 -0.021 0.000 2.079 644 E HA -0.012 4.349 4.350 0.018 0.000 0.191 644 E C 1.272 177.873 176.600 0.002 0.000 0.961 644 E CA 0.671 57.064 56.400 -0.012 0.000 0.823 644 E CB 0.313 29.998 29.700 -0.025 0.000 0.789 644 E HN 0.253 nan 8.360 nan 0.000 0.459 645 Q N -0.328 119.476 119.800 0.007 0.000 2.073 645 Q HA 0.155 4.506 4.340 0.018 0.000 0.215 645 Q C -0.172 175.849 176.000 0.034 0.000 0.776 645 Q CA 0.136 55.950 55.803 0.018 0.000 1.008 645 Q CB 1.413 30.158 28.738 0.011 0.000 1.196 645 Q HN 0.180 nan 8.270 nan 0.000 0.458 646 E N 0.138 120.363 120.200 0.042 0.000 3.428 646 E HA 0.094 4.455 4.350 0.018 0.000 0.191 646 E C 0.721 177.392 176.600 0.119 0.000 0.980 646 E CA -0.000 56.443 56.400 0.073 0.000 1.305 646 E CB 0.836 30.575 29.700 0.064 0.000 1.105 646 E HN 0.049 nan 8.360 nan 0.000 0.455 647 K N 1.474 121.941 120.400 0.110 0.000 2.001 647 K HA -0.169 4.162 4.320 0.018 0.000 0.208 647 K C 1.637 178.347 176.600 0.183 0.000 1.048 647 K CA 2.099 58.483 56.287 0.161 0.000 0.932 647 K CB -0.002 32.566 32.500 0.113 0.000 0.715 647 K HN 0.232 nan 8.250 nan 0.000 0.437 648 N N 1.020 119.796 118.700 0.125 0.000 2.069 648 N HA -0.239 4.512 4.740 0.018 0.000 0.196 648 N C 1.774 177.354 175.510 0.116 0.000 1.024 648 N CA 1.785 54.899 53.050 0.107 0.000 0.869 648 N CB -0.393 38.150 38.487 0.094 0.000 1.035 648 N HN 0.102 nan 8.380 nan 0.000 0.434 649 I N 0.027 120.684 120.570 0.144 0.000 2.179 649 I HA -0.249 3.932 4.170 0.018 0.000 0.242 649 I C 2.327 178.556 176.117 0.186 0.000 1.088 649 I CA 1.240 62.633 61.300 0.155 0.000 1.357 649 I CB -1.554 36.541 38.000 0.159 0.000 1.051 649 I HN 0.514 nan 8.210 nan 0.000 0.409 650 W N 2.247 123.562 121.300 0.024 0.000 2.317 650 W HA -0.368 4.303 4.660 0.019 0.000 0.318 650 W C 2.804 179.328 176.519 0.009 0.000 1.227 650 W CA 2.709 60.063 57.345 0.014 0.000 1.269 650 W CB -0.258 29.208 29.460 0.011 0.000 1.155 650 W HN 0.309 nan 8.180 nan 0.000 0.484 651 T N -0.371 114.136 114.554 -0.079 0.000 2.777 651 T HA -0.150 4.211 4.350 0.018 0.000 0.266 651 T C 2.020 176.595 174.700 -0.207 0.000 1.040 651 T CA 2.346 64.318 62.100 -0.213 0.000 1.141 651 T CB -0.675 68.161 68.868 -0.053 0.000 0.868 651 T HN 0.147 nan 8.240 nan 0.000 0.444 652 A N 1.291 124.050 122.820 -0.101 0.000 1.917 652 A HA -0.089 4.242 4.320 0.018 0.000 0.219 652 A C 2.774 180.270 177.584 -0.147 0.000 1.182 652 A CA 2.502 54.485 52.037 -0.091 0.000 0.633 652 A CB -1.296 17.695 19.000 -0.015 0.000 0.819 652 A HN 0.615 nan 8.150 nan 0.000 0.448 653 S N -0.435 115.158 115.700 -0.179 0.000 2.356 653 S HA -0.205 4.276 4.470 0.018 0.000 0.223 653 S C 2.142 176.540 174.600 -0.337 0.000 1.032 653 S CA 1.489 59.557 58.200 -0.220 0.000 1.005 653 S CB -0.393 62.686 63.200 -0.201 0.000 0.867 653 S HN 0.701 nan 8.310 nan 0.000 0.449 654 Q N 0.452 119.945 119.800 -0.513 0.000 2.030 654 Q HA -0.131 4.220 4.340 0.018 0.000 0.204 654 Q C 2.244 178.063 176.000 -0.301 0.000 0.986 654 Q CA 1.438 56.961 55.803 -0.467 0.000 0.843 654 Q CB -0.496 27.912 28.738 -0.549 0.000 0.904 654 Q HN 0.518 nan 8.270 nan 0.000 0.420 655 I N 0.412 120.826 120.570 -0.259 0.000 2.099 655 I HA -0.333 3.848 4.170 0.018 0.000 0.239 655 I C 2.643 178.612 176.117 -0.245 0.000 1.066 655 I CA 1.241 62.416 61.300 -0.208 0.000 1.324 655 I CB -0.248 37.654 38.000 -0.164 0.000 1.037 655 I HN 0.273 nan 8.210 nan 0.000 0.401 656 M N 0.489 119.941 119.600 -0.247 0.000 2.108 656 M HA -0.290 4.201 4.480 0.018 0.000 0.261 656 M C 2.385 178.450 176.300 -0.391 0.000 1.066 656 M CA 1.856 56.976 55.300 -0.301 0.000 1.107 656 M CB -0.153 32.326 32.600 -0.202 0.000 1.356 656 M HN 0.095 nan 8.290 nan 0.000 0.406 657 K N -0.185 120.027 120.400 -0.312 0.000 2.057 657 K HA -0.121 4.210 4.320 0.018 0.000 0.206 657 K C 1.817 178.234 176.600 -0.306 0.000 1.050 657 K CA 1.334 57.443 56.287 -0.297 0.000 0.935 657 K CB -0.174 32.198 32.500 -0.214 0.000 0.715 657 K HN 0.365 nan 8.250 nan 0.000 0.439 658 A N 1.393 124.054 122.820 -0.266 0.000 1.892 658 A HA -0.249 4.082 4.320 0.018 0.000 0.218 658 A C 2.023 179.433 177.584 -0.290 0.000 1.188 658 A CA 2.155 54.058 52.037 -0.223 0.000 0.631 658 A CB -0.727 18.171 19.000 -0.170 0.000 0.822 658 A HN 0.542 nan 8.150 nan 0.000 0.447 659 E N -0.215 119.747 120.200 -0.396 0.000 2.077 659 E HA -0.156 4.205 4.350 0.018 0.000 0.193 659 E C 1.982 177.935 176.600 -1.079 0.000 0.989 659 E CA 1.788 57.839 56.400 -0.583 0.000 0.800 659 E CB -0.386 28.960 29.700 -0.590 0.000 0.746 659 E HN 0.631 nan 8.360 nan 0.000 0.452 660 M N 0.244 119.191 119.600 -1.087 0.000 2.159 660 M HA -0.131 4.360 4.480 0.018 0.000 0.263 660 M C 1.971 178.031 176.300 -0.401 0.000 1.063 660 M CA 1.388 56.078 55.300 -1.016 0.000 1.110 660 M CB -0.185 31.875 32.600 -0.900 0.000 1.374 660 M HN 0.073 nan 8.290 nan 0.000 0.411 661 E N 0.324 120.354 120.200 -0.283 0.000 2.110 661 E HA -0.161 4.200 4.350 0.018 0.000 0.193 661 E C 2.035 178.613 176.600 -0.035 0.000 0.988 661 E CA 1.098 57.443 56.400 -0.091 0.000 0.804 661 E CB -0.258 29.389 29.700 -0.090 0.000 0.745 661 E HN 0.563 nan 8.360 nan 0.000 0.458 662 R N -0.018 120.415 120.500 -0.112 0.000 2.073 662 R HA -0.138 4.213 4.340 0.018 0.000 0.234 662 R C 2.329 178.751 176.300 0.204 0.000 1.134 662 R CA 1.530 57.633 56.100 0.005 0.000 0.952 662 R CB -0.253 30.030 30.300 -0.029 0.000 0.850 662 R HN 0.250 nan 8.270 nan 0.000 0.433 663 W N 0.506 121.866 121.300 0.099 0.000 2.338 663 W HA -0.097 4.575 4.660 0.020 0.000 0.304 663 W C 2.114 178.754 176.519 0.201 0.000 1.212 663 W CA 0.465 57.913 57.345 0.172 0.000 1.264 663 W CB -0.866 28.742 29.460 0.245 0.000 1.142 663 W HN 0.090 nan 8.180 nan 0.000 0.512 664 M N 0.011 119.882 119.600 0.452 0.000 2.117 664 M HA -0.197 4.294 4.480 0.018 0.000 0.262 664 M C 1.670 178.096 176.300 0.210 0.000 1.065 664 M CA 2.072 57.578 55.300 0.344 0.000 1.114 664 M CB -1.425 31.362 32.600 0.311 0.000 1.361 664 M HN -0.007 nan 8.290 nan 0.000 0.408 665 D N -0.053 120.446 120.400 0.165 0.000 2.087 665 D HA -0.205 4.446 4.640 0.018 0.000 0.192 665 D C 2.110 178.476 176.300 0.109 0.000 0.993 665 D CA 1.653 55.718 54.000 0.108 0.000 0.828 665 D CB -0.100 40.744 40.800 0.073 0.000 0.968 665 D HN 0.206 nan 8.370 nan 0.000 0.448 666 R N 0.565 121.148 120.500 0.138 0.000 2.094 666 R HA -0.241 4.110 4.340 0.018 0.000 0.239 666 R C 2.266 178.628 176.300 0.102 0.000 1.137 666 R CA 2.006 58.174 56.100 0.113 0.000 0.943 666 R CB -0.485 29.896 30.300 0.136 0.000 0.850 666 R HN 0.311 nan 8.270 nan 0.000 0.433 667 E N 0.320 120.604 120.200 0.140 0.000 2.130 667 E HA -0.206 4.155 4.350 0.018 0.000 0.196 667 E C 2.080 178.724 176.600 0.074 0.000 0.998 667 E CA 1.616 58.079 56.400 0.106 0.000 0.806 667 E CB -0.105 29.675 29.700 0.134 0.000 0.738 667 E HN 0.473 nan 8.360 nan 0.000 0.459 668 L N -0.259 121.013 121.223 0.080 0.000 2.179 668 L HA -0.002 4.349 4.340 0.018 0.000 0.208 668 L C 2.526 179.421 176.870 0.043 0.000 1.096 668 L CA 0.770 55.644 54.840 0.057 0.000 0.779 668 L CB -0.230 41.865 42.059 0.060 0.000 0.922 668 L HN 0.084 nan 8.230 nan 0.000 0.443 669 R N 0.559 121.085 120.500 0.045 0.000 2.280 669 R HA -0.032 4.319 4.340 0.018 0.000 0.207 669 R C 0.032 176.347 176.300 0.024 0.000 1.043 669 R CA 0.729 56.848 56.100 0.031 0.000 1.006 669 R CB 0.099 30.417 30.300 0.029 0.000 0.885 669 R HN 0.317 nan 8.270 nan 0.000 0.467 670 L N -5.030 116.209 121.223 0.027 0.000 3.153 670 L HA 0.445 4.796 4.340 0.018 0.000 0.354 670 L C -0.274 176.608 176.870 0.019 0.000 1.300 670 L CA -0.143 54.708 54.840 0.019 0.000 0.831 670 L CB 0.418 42.485 42.059 0.014 0.000 1.209 670 L HN 0.053 nan 8.230 nan 0.000 0.574 671 G N 0.011 108.824 108.800 0.022 0.000 2.716 671 G HA2 -0.005 3.966 3.960 0.018 0.000 0.686 671 G HA3 -0.005 3.966 3.960 0.018 0.000 0.686 671 G C -2.948 171.964 174.900 0.021 0.000 1.337 671 G CA -0.407 44.704 45.100 0.018 0.000 0.829 671 G HN 0.278 nan 8.290 nan 0.000 0.599 672 P HA 0.409 nan 4.420 nan 0.000 0.276 672 P C 0.511 177.816 177.300 0.008 0.000 1.252 672 P CA -0.420 62.687 63.100 0.011 0.000 0.802 672 P CB 0.622 32.320 31.700 -0.003 0.000 1.035 673 E N 0.618 120.822 120.200 0.008 0.000 3.876 673 E HA 0.037 4.398 4.350 0.018 0.000 0.398 673 E C 0.559 177.162 176.600 0.005 0.000 1.531 673 E CA 0.121 56.525 56.400 0.007 0.000 2.239 673 E CB -0.374 29.331 29.700 0.009 0.000 1.198 673 E HN 0.274 nan 8.360 nan 0.000 0.720 674 K N 0.838 121.242 120.400 0.007 0.000 2.251 674 K HA -0.019 4.312 4.320 0.018 0.000 0.247 674 K C 0.384 176.986 176.600 0.004 0.000 1.098 674 K CA 0.140 56.431 56.287 0.007 0.000 0.800 674 K CB -0.298 32.208 32.500 0.010 0.000 1.086 674 K HN 0.530 nan 8.250 nan 0.000 0.520 675 N N 0.305 119.008 118.700 0.005 0.000 2.479 675 N HA 0.241 4.992 4.740 0.018 0.000 0.257 675 N C -0.119 175.392 175.510 0.003 0.000 1.232 675 N CA 0.393 53.445 53.050 0.003 0.000 0.920 675 N CB 0.240 38.730 38.487 0.006 0.000 1.105 675 N HN 0.764 nan 8.380 nan 0.000 0.444 676 A N 0.550 123.369 122.820 -0.002 0.000 6.641 676 A HA -0.225 4.106 4.320 0.018 0.000 0.244 676 A C 0.872 178.452 177.584 -0.006 0.000 2.164 676 A CA 0.803 52.838 52.037 -0.003 0.000 0.704 676 A CB -1.580 17.425 19.000 0.008 0.000 0.982 676 A HN 0.763 nan 8.150 nan 0.000 0.376 677 I N -1.096 119.471 120.570 -0.004 0.000 2.494 677 I HA 0.102 4.283 4.170 0.018 0.000 0.250 677 I C 0.963 177.065 176.117 -0.026 0.000 1.112 677 I CA 0.732 62.032 61.300 0.001 0.000 1.438 677 I CB -0.075 37.941 38.000 0.025 0.000 1.111 677 I HN 0.443 nan 8.210 nan 0.000 0.431 678 L N 2.879 124.064 121.223 -0.064 0.000 2.264 678 L HA 0.345 4.697 4.340 0.018 0.000 0.289 678 L C -2.240 174.543 176.870 -0.145 0.000 1.044 678 L CA -1.771 52.991 54.840 -0.130 0.000 0.807 678 L CB 1.222 43.133 42.059 -0.246 0.000 1.192 678 L HN -0.158 nan 8.230 nan 0.000 0.425 679 P HA 0.110 nan 4.420 nan 0.000 0.271 679 P C 0.686 177.901 177.300 -0.143 0.000 1.218 679 P CA -0.247 62.793 63.100 -0.101 0.000 0.780 679 P CB 0.765 32.423 31.700 -0.069 0.000 0.901 680 T N 0.442 114.933 114.554 -0.106 0.000 2.665 680 T HA -0.230 4.131 4.350 0.018 0.000 0.268 680 T C 1.380 176.019 174.700 -0.102 0.000 1.035 680 T CA 2.139 64.177 62.100 -0.103 0.000 1.151 680 T CB -0.765 68.076 68.868 -0.045 0.000 0.862 680 T HN 0.598 nan 8.240 nan 0.000 0.438 681 D N 0.802 121.161 120.400 -0.068 0.000 2.218 681 D HA -0.111 4.540 4.640 0.018 0.000 0.204 681 D C 1.677 177.941 176.300 -0.061 0.000 0.976 681 D CA 0.908 54.880 54.000 -0.047 0.000 0.853 681 D CB -0.174 40.609 40.800 -0.028 0.000 0.939 681 D HN 0.275 nan 8.370 nan 0.000 0.481 682 D N -0.075 120.267 120.400 -0.097 0.000 2.149 682 D HA -0.084 4.567 4.640 0.018 0.000 0.201 682 D C 1.944 178.149 176.300 -0.158 0.000 0.972 682 D CA 0.671 54.609 54.000 -0.103 0.000 0.835 682 D CB -0.127 40.607 40.800 -0.109 0.000 0.966 682 D HN 0.285 nan 8.370 nan 0.000 0.476 683 K N 0.706 120.907 120.400 -0.332 0.000 2.032 683 K HA -0.126 4.205 4.320 0.018 0.000 0.209 683 K C 1.971 178.522 176.600 -0.081 0.000 1.048 683 K CA 0.930 56.869 56.287 -0.580 0.000 0.927 683 K CB -0.118 31.796 32.500 -0.977 0.000 0.712 683 K HN 0.112 nan 8.250 nan 0.000 0.441 684 N N 0.945 119.627 118.700 -0.031 0.000 2.120 684 N HA -0.172 4.579 4.740 0.018 0.000 0.188 684 N C 1.485 177.038 175.510 0.072 0.000 1.024 684 N CA 1.137 54.223 53.050 0.061 0.000 0.852 684 N CB 0.153 38.661 38.487 0.036 0.000 1.003 684 N HN 0.162 nan 8.380 nan 0.000 0.424 685 K N 0.573 120.995 120.400 0.037 0.000 2.147 685 K HA -0.088 4.243 4.320 0.018 0.000 0.205 685 K C 2.110 178.756 176.600 0.076 0.000 1.049 685 K CA 0.782 57.096 56.287 0.044 0.000 0.936 685 K CB -0.025 32.487 32.500 0.020 0.000 0.722 685 K HN 0.314 nan 8.250 nan 0.000 0.446 686 I N 0.718 121.356 120.570 0.114 0.000 2.202 686 I HA -0.271 3.910 4.170 0.018 0.000 0.242 686 I C 2.450 178.685 176.117 0.196 0.000 1.091 686 I CA 0.916 62.325 61.300 0.182 0.000 1.368 686 I CB -0.171 38.018 38.000 0.316 0.000 1.058 686 I HN 0.162 nan 8.210 nan 0.000 0.410 687 M N 0.282 120.031 119.600 0.248 0.000 2.086 687 M HA -0.196 4.295 4.480 0.018 0.000 0.261 687 M C 2.452 178.817 176.300 0.109 0.000 1.067 687 M CA 1.919 57.333 55.300 0.190 0.000 1.116 687 M CB -0.981 31.754 32.600 0.225 0.000 1.348 687 M HN 0.179 nan 8.290 nan 0.000 0.407 688 I N -0.587 120.040 120.570 0.094 0.000 2.118 688 I HA -0.362 3.819 4.170 0.018 0.000 0.241 688 I C 2.713 178.866 176.117 0.060 0.000 1.070 688 I CA 1.624 62.964 61.300 0.065 0.000 1.327 688 I CB -0.521 37.511 38.000 0.053 0.000 1.034 688 I HN 0.302 nan 8.210 nan 0.000 0.405 689 S N 0.005 115.744 115.700 0.064 0.000 2.370 689 S HA -0.151 4.330 4.470 0.018 0.000 0.226 689 S C 2.055 176.691 174.600 0.060 0.000 1.033 689 S CA 1.559 59.794 58.200 0.058 0.000 1.011 689 S CB -0.232 63.002 63.200 0.058 0.000 0.852 689 S HN 0.243 nan 8.310 nan 0.000 0.457 690 V N 2.098 122.052 119.914 0.067 0.000 2.270 690 V HA -0.146 3.985 4.120 0.018 0.000 0.245 690 V C 2.579 178.703 176.094 0.050 0.000 1.043 690 V CA 2.027 64.359 62.300 0.054 0.000 1.014 690 V CB -0.769 31.076 31.823 0.036 0.000 0.645 690 V HN 0.434 nan 8.190 nan 0.000 0.447 691 R N 0.315 120.842 120.500 0.045 0.000 2.096 691 R HA -0.243 4.108 4.340 0.018 0.000 0.240 691 R C 2.434 178.767 176.300 0.055 0.000 1.139 691 R CA 2.056 58.181 56.100 0.042 0.000 0.952 691 R CB -0.504 29.819 30.300 0.037 0.000 0.854 691 R HN 0.497 nan 8.270 nan 0.000 0.436 692 K N 0.649 121.080 120.400 0.052 0.000 2.020 692 K HA -0.218 4.113 4.320 0.018 0.000 0.212 692 K C 2.112 178.749 176.600 0.061 0.000 1.050 692 K CA 1.657 57.974 56.287 0.050 0.000 0.929 692 K CB 0.079 32.604 32.500 0.042 0.000 0.714 692 K HN 0.117 nan 8.250 nan 0.000 0.443 693 Q N 0.285 120.128 119.800 0.071 0.000 2.172 693 Q HA -0.078 4.273 4.340 0.018 0.000 0.200 693 Q C 2.237 178.322 176.000 0.143 0.000 0.964 693 Q CA 1.057 56.912 55.803 0.086 0.000 0.855 693 Q CB -0.075 28.714 28.738 0.085 0.000 0.918 693 Q HN 0.465 nan 8.270 nan 0.000 0.444 694 I N 0.593 121.266 120.570 0.171 0.000 2.193 694 I HA -0.247 3.934 4.170 0.018 0.000 0.240 694 I C 2.363 178.622 176.117 0.237 0.000 1.084 694 I CA 0.937 62.411 61.300 0.291 0.000 1.365 694 I CB -0.094 38.003 38.000 0.162 0.000 1.064 694 I HN 0.130 nan 8.210 nan 0.000 0.410 695 E N 1.231 121.512 120.200 0.133 0.000 2.086 695 E HA -0.260 4.101 4.350 0.018 0.000 0.200 695 E C 2.047 178.692 176.600 0.075 0.000 1.012 695 E CA 1.761 58.218 56.400 0.094 0.000 0.812 695 E CB -0.213 29.523 29.700 0.061 0.000 0.743 695 E HN 0.433 nan 8.360 nan 0.000 0.453 696 I N -0.069 120.539 120.570 0.063 0.000 2.315 696 I HA -0.245 3.936 4.170 0.018 0.000 0.248 696 I C 2.411 178.527 176.117 -0.001 0.000 1.117 696 I CA 1.123 62.440 61.300 0.029 0.000 1.404 696 I CB -0.182 37.833 38.000 0.024 0.000 1.071 696 I HN 0.221 nan 8.210 nan 0.000 0.419 697 Q N 1.028 120.829 119.800 0.001 0.000 2.123 697 Q HA -0.179 4.172 4.340 0.018 0.000 0.199 697 Q C 2.156 178.051 176.000 -0.175 0.000 0.966 697 Q CA 2.550 58.265 55.803 -0.147 0.000 0.845 697 Q CB -0.499 28.063 28.738 -0.293 0.000 0.907 697 Q HN 0.566 nan 8.270 nan 0.000 0.439 698 T N -1.432 113.115 114.554 -0.012 0.000 2.759 698 T HA -0.173 4.188 4.350 0.018 0.000 0.269 698 T C 1.726 176.415 174.700 -0.018 0.000 1.042 698 T CA 1.364 63.481 62.100 0.027 0.000 1.140 698 T CB -0.264 68.682 68.868 0.130 0.000 0.864 698 T HN 0.248 nan 8.240 nan 0.000 0.455 699 K N 0.450 120.841 120.400 -0.015 0.000 2.001 699 K HA -0.070 4.261 4.320 0.018 0.000 0.214 699 K C 2.198 178.770 176.600 -0.047 0.000 1.050 699 K CA 1.691 57.965 56.287 -0.021 0.000 0.934 699 K CB -0.549 31.942 32.500 -0.015 0.000 0.718 699 K HN 0.301 nan 8.250 nan 0.000 0.443 700 I N 2.059 122.584 120.570 -0.075 0.000 2.381 700 I HA -0.280 3.901 4.170 0.018 0.000 0.255 700 I C 1.751 177.809 176.117 -0.099 0.000 1.140 700 I CA 1.551 62.795 61.300 -0.092 0.000 1.404 700 I CB -0.398 37.527 38.000 -0.126 0.000 1.075 700 I HN 0.213 nan 8.210 nan 0.000 0.433 701 Q N 0.074 119.806 119.800 -0.112 0.000 2.282 701 Q HA 0.077 4.428 4.340 0.018 0.000 0.205 701 Q C 0.381 176.352 176.000 -0.049 0.000 0.915 701 Q CA 0.110 55.852 55.803 -0.101 0.000 0.949 701 Q CB -0.053 28.607 28.738 -0.129 0.000 1.035 701 Q HN 0.517 nan 8.270 nan 0.000 0.484 702 N N -0.636 118.040 118.700 -0.039 0.000 2.197 702 N HA 0.191 4.942 4.740 0.018 0.000 0.228 702 N C 0.027 175.524 175.510 -0.022 0.000 1.212 702 N CA 0.229 53.267 53.050 -0.021 0.000 0.883 702 N CB 1.167 39.648 38.487 -0.011 0.000 1.107 702 N HN 0.168 nan 8.380 nan 0.000 0.519 703 A N 0.758 123.559 122.820 -0.031 0.000 2.336 703 A HA 0.270 4.601 4.320 0.018 0.000 0.212 703 A C 0.842 178.408 177.584 -0.030 0.000 2.317 703 A CA 0.046 52.066 52.037 -0.027 0.000 1.564 703 A CB 0.150 19.132 19.000 -0.030 0.000 1.096 703 A HN -0.026 nan 8.150 nan 0.000 0.441 704 K N 0.000 120.377 120.400 -0.038 0.000 2.780 704 K HA 0.000 4.331 4.320 0.018 0.000 0.191 704 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 704 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 704 K HN 0.000 nan 8.250 nan 0.000 0.543