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 2cjz_1_A DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSMXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXSRVLQ AEELHEKALD PFLLQAEFFE IPMNFVDPKE DATA SEQUENCE YDIPGLVRKN RYKTILPNPH SRVCLTSPDP DDPLSSYINA NYIRGYGGEE DATA SEQUENCE KVYIATQGPI VSTVADFWRM VWQEHTPIIV MITXXXXXXX XXTEYWPEEQ DATA SEQUENCE VAYDGVEITV QKVIHTEDYR LRLISLKSXX EERGLKHYWF TSWPDQKTPD DATA SEQUENCE RAPPLLHLVR EVEEAAQQEG PHCAPIIVHS SAGIGRTGCF IATSICCQQL DATA SEQUENCE RQEGVVDILK TTCQLRQDRG GMIQTCEQYQ FVHHVMSLYE KQLS 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 -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.339 175.510 -0.286 0.000 1.280 -7 N CA 0.000 52.890 53.050 -0.266 0.000 0.885 -7 N CB 0.000 38.389 38.487 -0.164 0.000 1.341 -6 L N -0.621 120.383 121.223 -0.366 0.000 2.005 -6 L HA 0.073 10.978 4.340 10.943 0.000 0.207 -6 L C 1.954 178.533 176.870 -0.485 0.000 1.072 -6 L CA 1.776 56.331 54.840 -0.475 0.000 0.744 -6 L CB -1.562 40.077 42.059 -0.699 0.000 0.895 -6 L HN 0.230 nan 8.230 nan 0.000 0.433 -5 Y N -0.851 119.327 120.300 -0.203 0.000 2.509 -5 Y HA 0.445 11.561 4.550 10.942 0.000 0.270 -5 Y C 0.590 176.571 175.900 0.135 0.000 1.103 -5 Y CA -0.316 57.776 58.100 -0.014 0.000 1.278 -5 Y CB 0.199 38.730 38.460 0.118 0.000 1.087 -5 Y HN 0.560 nan 8.280 nan 0.000 0.542 -4 F N -2.886 117.112 119.950 0.080 0.000 2.770 -4 F HA 0.474 11.567 4.527 10.942 0.000 0.313 -4 F C -1.072 174.732 175.800 0.007 0.000 1.154 -4 F CA -2.044 55.977 58.000 0.035 0.000 0.923 -4 F CB 0.941 39.959 39.000 0.030 0.000 1.301 -4 F HN -0.424 nan 8.300 nan 0.000 0.449 -3 Q N 2.120 122.031 119.800 0.185 0.000 2.281 -3 Q HA 0.411 11.316 4.340 10.943 0.000 0.267 -3 Q C -0.538 175.536 176.000 0.122 0.000 1.053 -3 Q CA 0.317 56.160 55.803 0.067 0.000 0.905 -3 Q CB 0.932 29.717 28.738 0.078 0.000 1.195 -3 Q HN 0.730 nan 8.270 nan 0.000 0.398 -2 S N 4.154 119.827 115.700 -0.045 0.000 2.572 -2 S HA 0.348 11.384 4.470 10.943 0.000 0.279 -2 S C 0.042 174.686 174.600 0.074 0.000 1.341 -2 S CA -0.129 58.083 58.200 0.020 0.000 1.043 -2 S CB 0.396 63.553 63.200 -0.071 0.000 0.887 -2 S HN 0.703 nan 8.310 nan 0.000 0.516 259 R N 3.575 124.114 120.500 0.066 0.000 2.713 259 R HA 0.512 11.417 4.340 10.943 0.000 0.282 259 R C -1.879 174.448 176.300 0.047 0.000 1.472 259 R CA -0.315 55.821 56.100 0.061 0.000 1.060 259 R CB 0.983 31.333 30.300 0.084 0.000 1.237 259 R HN 0.490 nan 8.270 nan 0.000 0.484 260 V N 6.288 126.221 119.914 0.031 0.000 2.439 260 V HA 0.269 10.954 4.120 10.943 0.000 0.271 260 V C 0.212 176.310 176.094 0.008 0.000 1.040 260 V CA -0.189 62.122 62.300 0.018 0.000 1.002 260 V CB 0.759 32.592 31.823 0.015 0.000 1.000 260 V HN 0.570 nan 8.190 nan 0.000 0.477 261 L N 6.091 127.310 121.223 -0.006 0.000 2.265 261 L HA 0.453 11.359 4.340 10.943 0.000 0.289 261 L C 0.439 177.280 176.870 -0.048 0.000 1.033 261 L CA -0.239 54.587 54.840 -0.023 0.000 0.814 261 L CB 1.026 43.068 42.059 -0.030 0.000 1.203 261 L HN 0.629 nan 8.230 nan 0.000 0.423 262 Q N 1.173 120.945 119.800 -0.047 0.000 2.396 262 Q HA 0.285 11.190 4.340 10.943 0.000 0.221 262 Q C 1.169 177.098 176.000 -0.117 0.000 1.025 262 Q CA 0.014 55.778 55.803 -0.065 0.000 0.946 262 Q CB 1.236 29.950 28.738 -0.040 0.000 1.224 262 Q HN 0.815 nan 8.270 nan 0.000 0.539 263 A N 0.831 123.567 122.820 -0.141 0.000 1.884 263 A HA -0.307 10.578 4.320 10.943 0.000 0.219 263 A C 1.907 179.296 177.584 -0.326 0.000 1.197 263 A CA 2.307 54.180 52.037 -0.274 0.000 0.637 263 A CB -0.673 18.252 19.000 -0.126 0.000 0.827 263 A HN 0.944 nan 8.150 nan 0.000 0.450 264 E N -0.628 119.516 120.200 -0.093 0.000 2.058 264 E HA -0.276 10.640 4.350 10.943 0.000 0.194 264 E C 2.092 178.683 176.600 -0.016 0.000 0.997 264 E CA 1.562 57.965 56.400 0.005 0.000 0.801 264 E CB -0.193 29.523 29.700 0.027 0.000 0.746 264 E HN 0.768 nan 8.360 nan 0.000 0.450 265 E N -0.011 120.166 120.200 -0.040 0.000 2.106 265 E HA -0.189 10.726 4.350 10.943 0.000 0.192 265 E C 2.263 178.846 176.600 -0.029 0.000 0.984 265 E CA 0.726 57.117 56.400 -0.015 0.000 0.806 265 E CB -0.069 29.628 29.700 -0.006 0.000 0.750 265 E HN 0.242 nan 8.360 nan 0.000 0.458 266 L N 1.322 122.476 121.223 -0.115 0.000 2.012 266 L HA -0.229 10.677 4.340 10.943 0.000 0.210 266 L C 2.115 178.952 176.870 -0.054 0.000 1.073 266 L CA 1.999 56.766 54.840 -0.122 0.000 0.748 266 L CB -0.740 41.168 42.059 -0.252 0.000 0.891 266 L HN 0.252 nan 8.230 nan 0.000 0.431 267 H N 0.013 119.105 119.070 0.037 0.000 2.353 267 H HA -0.094 11.027 4.556 10.942 0.000 0.300 267 H C 2.191 177.549 175.328 0.049 0.000 1.090 267 H CA 1.810 57.884 56.048 0.043 0.000 1.327 267 H CB -0.212 29.567 29.762 0.028 0.000 1.383 267 H HN 0.566 nan 8.280 nan 0.000 0.508 268 E N 0.496 120.783 120.200 0.144 0.000 2.072 268 E HA -0.140 10.776 4.350 10.943 0.000 0.191 268 E C 2.242 178.882 176.600 0.066 0.000 0.985 268 E CA 0.750 57.206 56.400 0.095 0.000 0.801 268 E CB 0.124 29.866 29.700 0.070 0.000 0.750 268 E HN 0.096 nan 8.360 nan 0.000 0.452 269 K N 1.513 121.942 120.400 0.048 0.000 2.063 269 K HA -0.135 10.750 4.320 10.943 0.000 0.208 269 K C 1.855 178.413 176.600 -0.071 0.000 1.048 269 K CA 1.514 57.802 56.287 0.001 0.000 0.928 269 K CB -0.461 32.060 32.500 0.034 0.000 0.713 269 K HN 0.099 nan 8.250 nan 0.000 0.442 270 A N 0.040 122.861 122.820 0.001 0.000 2.070 270 A HA -0.042 10.844 4.320 10.943 0.000 0.220 270 A C 1.675 179.256 177.584 -0.005 0.000 1.159 270 A CA 1.349 53.358 52.037 -0.047 0.000 0.656 270 A CB -0.405 18.667 19.000 0.120 0.000 0.800 270 A HN 0.326 nan 8.150 nan 0.000 0.453 271 L N -0.657 120.609 121.223 0.072 0.000 2.818 271 L HA 0.211 11.116 4.340 10.943 0.000 0.243 271 L C -0.130 176.783 176.870 0.071 0.000 1.185 271 L CA -0.128 54.776 54.840 0.107 0.000 0.988 271 L CB 0.324 42.452 42.059 0.114 0.000 1.292 271 L HN 0.120 nan 8.230 nan 0.000 0.519 272 D N 0.747 121.170 120.400 0.038 0.000 2.456 272 D HA 0.195 11.400 4.640 10.943 0.000 0.287 272 D C -1.630 174.710 176.300 0.066 0.000 1.186 272 D CA -1.973 52.067 54.000 0.065 0.000 0.916 272 D CB 1.342 42.183 40.800 0.069 0.000 1.029 272 D HN -0.096 nan 8.370 nan 0.000 0.498 273 P HA -0.137 nan 4.420 nan 0.000 0.218 273 P C 1.555 178.938 177.300 0.138 0.000 1.149 273 P CA 0.472 63.624 63.100 0.088 0.000 0.817 273 P CB 0.126 31.888 31.700 0.104 0.000 0.785 274 F N 0.822 120.797 119.950 0.042 0.000 2.102 274 F HA -0.154 10.939 4.527 10.943 0.000 0.298 274 F C 2.143 177.981 175.800 0.062 0.000 1.105 274 F CA 1.175 59.208 58.000 0.054 0.000 1.239 274 F CB -0.868 38.157 39.000 0.042 0.000 0.991 274 F HN -0.236 nan 8.300 nan 0.000 0.474 275 L N 0.096 121.414 121.223 0.158 0.000 2.109 275 L HA -0.094 10.812 4.340 10.943 0.000 0.207 275 L C 2.047 178.931 176.870 0.022 0.000 1.086 275 L CA 1.598 56.476 54.840 0.064 0.000 0.760 275 L CB -0.918 41.205 42.059 0.107 0.000 0.910 275 L HN 0.214 nan 8.230 nan 0.000 0.437 276 L N -0.360 120.875 121.223 0.020 0.000 2.042 276 L HA -0.265 10.640 4.340 10.943 0.000 0.210 276 L C 2.802 179.733 176.870 0.101 0.000 1.076 276 L CA 1.970 56.835 54.840 0.041 0.000 0.749 276 L CB -0.677 41.346 42.059 -0.060 0.000 0.893 276 L HN 0.540 nan 8.230 nan 0.000 0.432 277 Q N -0.184 119.657 119.800 0.068 0.000 2.123 277 Q HA -0.153 10.752 4.340 10.943 0.000 0.199 277 Q C 2.222 178.327 176.000 0.176 0.000 0.966 277 Q CA 1.344 57.253 55.803 0.177 0.000 0.845 277 Q CB -0.375 28.485 28.738 0.203 0.000 0.907 277 Q HN 0.398 nan 8.270 nan 0.000 0.439 278 A N 1.798 124.601 122.820 -0.027 0.000 1.865 278 A HA -0.275 10.611 4.320 10.943 0.000 0.217 278 A C 2.056 179.649 177.584 0.014 0.000 1.191 278 A CA 1.708 53.711 52.037 -0.055 0.000 0.623 278 A CB -0.750 18.153 19.000 -0.160 0.000 0.826 278 A HN 0.620 nan 8.150 nan 0.000 0.444 279 E N -1.452 118.767 120.200 0.032 0.000 2.031 279 E HA -0.209 10.707 4.350 10.943 0.000 0.193 279 E C 1.827 178.390 176.600 -0.063 0.000 0.994 279 E CA 1.392 57.817 56.400 0.040 0.000 0.800 279 E CB -0.304 29.482 29.700 0.144 0.000 0.752 279 E HN 0.530 nan 8.360 nan 0.000 0.447 280 F N 0.369 120.109 119.950 -0.350 0.000 2.095 280 F HA -0.181 10.911 4.527 10.942 0.000 0.298 280 F C 1.551 176.983 175.800 -0.613 0.000 1.104 280 F CA 1.445 58.980 58.000 -0.775 0.000 1.232 280 F CB -0.331 38.071 39.000 -0.995 0.000 0.987 280 F HN 0.034 nan 8.300 nan 0.000 0.475 281 F N 0.498 120.318 119.950 -0.217 0.000 2.804 281 F HA 0.050 11.143 4.527 10.943 0.000 0.303 281 F C 1.959 177.608 175.800 -0.252 0.000 1.154 281 F CA 0.293 58.124 58.000 -0.282 0.000 1.401 281 F CB -0.529 38.398 39.000 -0.123 0.000 1.106 281 F HN 0.015 nan 8.300 nan 0.000 0.568 282 E N 0.330 120.457 120.200 -0.122 0.000 2.442 282 E HA 0.088 11.004 4.350 10.943 0.000 0.195 282 E C 0.673 177.142 176.600 -0.218 0.000 1.030 282 E CA 0.350 56.676 56.400 -0.124 0.000 0.869 282 E CB 0.306 29.965 29.700 -0.069 0.000 0.857 282 E HN 0.352 nan 8.360 nan 0.000 0.505 283 I N 3.517 123.869 120.570 -0.363 0.000 2.352 283 I HA 0.126 10.862 4.170 10.943 0.000 0.290 283 I C -2.178 173.607 176.117 -0.554 0.000 1.036 283 I CA -2.041 58.993 61.300 -0.443 0.000 1.336 283 I CB 0.566 38.279 38.000 -0.477 0.000 1.407 283 I HN -0.287 nan 8.210 nan 0.000 0.497 284 P HA 0.097 nan 4.420 nan 0.000 0.268 284 P C 0.665 177.587 177.300 -0.630 0.000 1.205 284 P CA -0.300 62.416 63.100 -0.641 0.000 0.771 284 P CB 0.556 31.761 31.700 -0.826 0.000 0.858 285 M N 1.586 120.896 119.600 -0.484 0.000 2.159 285 M HA -0.140 10.906 4.480 10.943 0.000 0.263 285 M C 0.613 176.543 176.300 -0.617 0.000 1.063 285 M CA 1.359 56.302 55.300 -0.594 0.000 1.110 285 M CB -1.659 30.585 32.600 -0.593 0.000 1.374 285 M HN 0.527 nan 8.290 nan 0.000 0.411 286 N N -0.151 118.302 118.700 -0.412 0.000 2.754 286 N HA -0.192 11.113 4.740 10.943 0.000 0.248 286 N C -1.107 174.269 175.510 -0.223 0.000 1.093 286 N CA 0.171 53.063 53.050 -0.263 0.000 0.699 286 N CB -1.402 37.002 38.487 -0.138 0.000 1.016 286 N HN 0.046 nan 8.380 nan 0.000 0.552 287 F N -0.394 119.507 119.950 -0.082 0.000 2.506 287 F HA 0.255 11.347 4.527 10.942 0.000 0.351 287 F C 1.351 177.128 175.800 -0.039 0.000 1.136 287 F CA -0.410 57.563 58.000 -0.045 0.000 1.298 287 F CB 0.535 39.520 39.000 -0.026 0.000 1.145 287 F HN -0.097 nan 8.300 nan 0.000 0.593 288 V N 3.526 123.581 119.914 0.236 0.000 2.607 288 V HA 0.119 10.805 4.120 10.943 0.000 0.289 288 V C -0.076 176.103 176.094 0.141 0.000 1.053 288 V CA -0.667 61.724 62.300 0.152 0.000 0.996 288 V CB 1.200 33.144 31.823 0.202 0.000 0.995 288 V HN 0.677 nan 8.190 nan 0.000 0.476 289 D N 7.183 127.643 120.400 0.101 0.000 2.401 289 D HA 0.155 11.361 4.640 10.943 0.000 0.254 289 D C -1.635 174.729 176.300 0.105 0.000 1.192 289 D CA -1.495 52.552 54.000 0.078 0.000 0.885 289 D CB 1.848 42.679 40.800 0.053 0.000 1.147 289 D HN 0.365 nan 8.370 nan 0.000 0.478 290 P HA -0.151 nan 4.420 nan 0.000 0.218 290 P C 0.781 178.152 177.300 0.118 0.000 1.146 290 P CA 1.343 64.512 63.100 0.116 0.000 0.813 290 P CB 0.209 31.939 31.700 0.050 0.000 0.778 291 K N -0.457 119.984 120.400 0.068 0.000 2.515 291 K HA -0.091 10.795 4.320 10.943 0.000 0.196 291 K C 1.660 178.275 176.600 0.024 0.000 1.038 291 K CA 0.598 56.911 56.287 0.044 0.000 0.967 291 K CB -0.194 32.320 32.500 0.024 0.000 0.780 291 K HN 0.202 nan 8.250 nan 0.000 0.483 292 E N 0.107 120.315 120.200 0.013 0.000 2.204 292 E HA -0.118 10.798 4.350 10.943 0.000 0.195 292 E C -0.178 176.270 176.600 -0.254 0.000 0.990 292 E CA 1.032 57.361 56.400 -0.119 0.000 0.821 292 E CB 0.034 29.633 29.700 -0.168 0.000 0.750 292 E HN 0.309 nan 8.360 nan 0.000 0.477 293 Y N 0.349 120.658 120.300 0.014 0.000 2.342 293 Y HA 0.231 11.348 4.550 10.945 0.000 0.338 293 Y C -0.021 175.858 175.900 -0.034 0.000 0.965 293 Y CA -0.884 57.209 58.100 -0.012 0.000 1.159 293 Y CB 1.192 39.626 38.460 -0.044 0.000 1.157 293 Y HN -0.267 nan 8.280 nan 0.000 0.486 294 D N 4.762 125.211 120.400 0.081 0.000 2.456 294 D HA 0.383 11.589 4.640 10.943 0.000 0.287 294 D C -1.172 175.145 176.300 0.028 0.000 1.186 294 D CA -0.027 53.996 54.000 0.038 0.000 0.916 294 D CB -0.094 40.715 40.800 0.016 0.000 1.029 294 D HN 0.447 nan 8.370 nan 0.000 0.498 295 I N 3.014 123.590 120.570 0.009 0.000 2.468 295 I HA 0.309 11.045 4.170 10.943 0.000 0.284 295 I C -2.140 173.949 176.117 -0.047 0.000 1.038 295 I CA -2.149 59.141 61.300 -0.017 0.000 1.083 295 I CB 2.050 40.025 38.000 -0.043 0.000 1.223 295 I HN 0.031 nan 8.210 nan 0.000 0.443 296 P HA 0.099 nan 4.420 nan 0.000 0.262 296 P C 0.939 178.211 177.300 -0.046 0.000 1.182 296 P CA 0.742 63.822 63.100 -0.032 0.000 0.761 296 P CB 0.607 32.297 31.700 -0.017 0.000 0.795 297 G N 2.032 110.800 108.800 -0.053 0.000 2.176 297 G HA2 -0.315 10.211 3.960 10.943 0.000 0.253 297 G HA3 -0.315 10.211 3.960 10.943 0.000 0.253 297 G C 0.706 175.549 174.900 -0.095 0.000 0.979 297 G CA 0.205 45.270 45.100 -0.058 0.000 0.641 297 G HN 0.545 nan 8.290 nan 0.000 0.530 298 L N 0.892 122.028 121.223 -0.145 0.000 2.191 298 L HA 0.192 11.098 4.340 10.943 0.000 0.212 298 L C 2.803 179.557 176.870 -0.193 0.000 1.103 298 L CA 2.374 57.059 54.840 -0.258 0.000 0.769 298 L CB -0.342 41.500 42.059 -0.363 0.000 0.908 298 L HN 0.450 nan 8.230 nan 0.000 0.438 299 V N -0.182 119.657 119.914 -0.125 0.000 2.380 299 V HA -0.348 10.338 4.120 10.943 0.000 0.251 299 V C 2.597 178.640 176.094 -0.085 0.000 1.063 299 V CA 2.043 64.286 62.300 -0.094 0.000 1.055 299 V CB -0.393 31.390 31.823 -0.067 0.000 0.657 299 V HN 0.540 nan 8.190 nan 0.000 0.455 300 R N -0.711 119.743 120.500 -0.076 0.000 2.276 300 R HA 0.010 10.916 4.340 10.943 0.000 0.203 300 R C 1.825 178.092 176.300 -0.055 0.000 1.017 300 R CA 0.531 56.594 56.100 -0.061 0.000 1.010 300 R CB -0.035 30.237 30.300 -0.046 0.000 0.900 300 R HN 0.401 nan 8.270 nan 0.000 0.469 301 K N -0.166 120.204 120.400 -0.051 0.000 2.361 301 K HA 0.137 11.022 4.320 10.943 0.000 0.194 301 K C -0.029 176.591 176.600 0.032 0.000 1.032 301 K CA 0.275 56.573 56.287 0.018 0.000 1.048 301 K CB 0.411 32.977 32.500 0.110 0.000 0.842 301 K HN 0.076 nan 8.250 nan 0.000 0.526 302 N N 0.928 119.609 118.700 -0.031 0.000 2.342 302 N HA 0.152 11.458 4.740 10.943 0.000 0.293 302 N C 0.690 176.122 175.510 -0.130 0.000 1.026 302 N CA -0.198 52.828 53.050 -0.041 0.000 0.857 302 N CB 2.278 40.747 38.487 -0.031 0.000 1.256 302 N HN -0.072 nan 8.380 nan 0.000 0.484 303 R N 1.672 122.046 120.500 -0.209 0.000 2.090 303 R HA 0.017 10.923 4.340 10.943 0.000 0.228 303 R C -0.364 175.549 176.300 -0.644 0.000 1.110 303 R CA 1.448 57.263 56.100 -0.474 0.000 0.973 303 R CB 0.158 30.070 30.300 -0.647 0.000 0.869 303 R HN 0.519 nan 8.270 nan 0.000 0.440 304 Y N -0.604 119.671 120.300 -0.041 0.000 2.338 304 Y HA 0.243 11.361 4.550 10.946 0.000 0.333 304 Y C 0.726 176.587 175.900 -0.064 0.000 0.968 304 Y CA -0.997 57.072 58.100 -0.052 0.000 1.123 304 Y CB 2.179 40.604 38.460 -0.058 0.000 1.165 304 Y HN -0.311 nan 8.280 nan 0.000 0.452 305 K N -0.584 119.852 120.400 0.060 0.000 2.211 305 K HA -0.103 10.782 4.320 10.943 0.000 0.204 305 K C 1.518 178.111 176.600 -0.011 0.000 1.047 305 K CA 1.778 58.067 56.287 0.003 0.000 0.935 305 K CB -0.610 31.885 32.500 -0.008 0.000 0.728 305 K HN 0.914 nan 8.250 nan 0.000 0.452 306 T N -2.111 112.424 114.554 -0.033 0.000 3.086 306 T HA 0.331 11.246 4.350 10.943 0.000 0.250 306 T C 0.556 175.126 174.700 -0.217 0.000 1.074 306 T CA -0.143 61.883 62.100 -0.123 0.000 0.988 306 T CB -0.309 68.450 68.868 -0.183 0.000 0.988 306 T HN 0.208 nan 8.240 nan 0.000 0.530 307 I N 2.330 122.842 120.570 -0.098 0.000 2.388 307 I HA 0.459 11.195 4.170 10.943 0.000 0.281 307 I C -0.762 175.391 176.117 0.059 0.000 1.046 307 I CA -0.757 60.509 61.300 -0.055 0.000 1.187 307 I CB 1.083 39.086 38.000 0.005 0.000 1.351 307 I HN 0.098 nan 8.210 nan 0.000 0.472 308 L N 7.265 128.543 121.223 0.093 0.000 2.333 308 L HA 0.655 11.560 4.340 10.943 0.000 0.263 308 L C -2.439 174.516 176.870 0.141 0.000 1.014 308 L CA -2.025 52.870 54.840 0.093 0.000 0.820 308 L CB 2.418 44.532 42.059 0.091 0.000 1.352 308 L HN 0.262 nan 8.230 nan 0.000 0.421 309 P HA 0.141 nan 4.420 nan 0.000 0.280 309 P C -1.324 176.121 177.300 0.241 0.000 1.244 309 P CA -0.493 62.672 63.100 0.107 0.000 0.784 309 P CB 0.421 32.109 31.700 -0.020 0.000 0.913 310 N N 4.828 123.640 118.700 0.187 0.000 2.447 310 N HA 0.024 11.329 4.740 10.943 0.000 0.263 310 N C -1.494 174.175 175.510 0.267 0.000 1.226 310 N CA -0.783 52.401 53.050 0.222 0.000 0.906 310 N CB -0.422 38.184 38.487 0.199 0.000 1.060 310 N HN 0.324 nan 8.380 nan 0.000 0.468 311 P HA -0.238 nan 4.420 nan 0.000 0.216 311 P C 1.167 178.599 177.300 0.221 0.000 1.153 311 P CA 1.322 64.566 63.100 0.240 0.000 0.858 311 P CB -0.063 31.704 31.700 0.111 0.000 0.789 312 H N -0.620 118.572 119.070 0.203 0.000 2.457 312 H HA 0.042 11.164 4.556 10.944 0.000 0.294 312 H C 1.074 176.506 175.328 0.173 0.000 1.064 312 H CA 1.950 58.099 56.048 0.168 0.000 1.330 312 H CB -0.696 29.164 29.762 0.163 0.000 1.395 312 H HN 0.191 nan 8.280 nan 0.000 0.541 313 S N 0.511 115.875 115.700 -0.561 0.000 2.578 313 S HA 0.134 11.169 4.470 10.943 0.000 0.231 313 S C 0.883 175.457 174.600 -0.044 0.000 0.994 313 S CA -0.826 57.170 58.200 -0.340 0.000 0.956 313 S CB 0.143 63.038 63.200 -0.508 0.000 0.870 313 S HN 0.568 nan 8.310 nan 0.000 0.494 314 R N 0.980 121.466 120.500 -0.022 0.000 2.643 314 R HA 0.402 11.308 4.340 10.943 0.000 0.270 314 R C -0.780 175.432 176.300 -0.145 0.000 1.061 314 R CA -0.500 55.558 56.100 -0.069 0.000 1.107 314 R CB 0.232 30.546 30.300 0.023 0.000 0.999 314 R HN 0.044 nan 8.270 nan 0.000 0.460 315 V N 3.805 123.495 119.914 -0.373 0.000 2.427 315 V HA 0.063 10.749 4.120 10.943 0.000 0.268 315 V C 0.118 176.100 176.094 -0.187 0.000 1.046 315 V CA -0.552 61.471 62.300 -0.462 0.000 0.970 315 V CB 0.478 31.920 31.823 -0.635 0.000 1.001 315 V HN 0.791 nan 8.190 nan 0.000 0.476 316 C N 6.711 125.994 119.300 -0.028 0.000 2.347 316 C HA 0.470 11.496 4.460 10.943 0.000 0.353 316 C C 0.473 175.473 174.990 0.016 0.000 1.273 316 C CA -0.959 58.067 59.018 0.014 0.000 1.861 316 C CB -0.104 27.679 27.740 0.071 0.000 2.420 316 C HN 0.706 nan 8.230 nan 0.000 0.542 317 L N 4.169 125.394 121.223 0.005 0.000 2.283 317 L HA 0.229 11.134 4.340 10.943 0.000 0.287 317 L C 1.540 178.439 176.870 0.049 0.000 1.073 317 L CA 0.144 54.996 54.840 0.020 0.000 0.822 317 L CB 0.737 42.798 42.059 0.004 0.000 1.186 317 L HN 0.925 nan 8.230 nan 0.000 0.436 318 T N -2.262 112.330 114.554 0.062 0.000 3.107 318 T HA 0.023 10.938 4.350 10.943 0.000 0.249 318 T C 0.692 175.432 174.700 0.067 0.000 1.096 318 T CA -0.126 62.013 62.100 0.066 0.000 1.012 318 T CB 0.266 69.175 68.868 0.069 0.000 0.977 318 T HN 0.406 nan 8.240 nan 0.000 0.527 319 S N 1.915 117.658 115.700 0.073 0.000 2.521 319 S HA 0.586 11.622 4.470 10.943 0.000 0.295 319 S C -2.440 172.196 174.600 0.061 0.000 1.098 319 S CA -1.414 56.828 58.200 0.071 0.000 0.999 319 S CB 2.144 65.400 63.200 0.092 0.000 1.034 319 S HN 0.071 nan 8.310 nan 0.000 0.483 320 P HA 0.376 nan 4.420 nan 0.000 0.268 320 P C -0.662 176.663 177.300 0.042 0.000 1.329 320 P CA 0.231 63.358 63.100 0.045 0.000 0.899 320 P CB 0.058 31.780 31.700 0.036 0.000 1.378 321 D N 0.640 121.067 120.400 0.045 0.000 2.823 321 D HA 0.120 11.325 4.640 10.943 0.000 0.255 321 D C -1.857 174.471 176.300 0.047 0.000 1.257 321 D CA -1.437 52.588 54.000 0.042 0.000 0.803 321 D CB 1.046 41.869 40.800 0.038 0.000 1.384 321 D HN -0.041 nan 8.370 nan 0.000 0.541 322 P HA -0.041 nan 4.420 nan 0.000 0.220 322 P C 0.549 177.881 177.300 0.053 0.000 1.148 322 P CA 0.723 63.855 63.100 0.053 0.000 0.803 322 P CB 0.635 32.365 31.700 0.050 0.000 0.782 323 D N -0.349 120.079 120.400 0.046 0.000 2.349 323 D HA -0.016 11.190 4.640 10.943 0.000 0.224 323 D C 0.216 176.543 176.300 0.046 0.000 1.029 323 D CA 0.650 54.676 54.000 0.044 0.000 0.879 323 D CB -0.329 40.492 40.800 0.035 0.000 0.906 323 D HN 0.253 nan 8.370 nan 0.000 0.528 324 D N 0.173 120.602 120.400 0.049 0.000 2.317 324 D HA 0.126 11.332 4.640 10.943 0.000 0.234 324 D C -1.658 174.682 176.300 0.066 0.000 1.112 324 D CA -2.074 51.956 54.000 0.049 0.000 0.840 324 D CB 2.009 42.834 40.800 0.043 0.000 1.078 324 D HN -0.235 nan 8.370 nan 0.000 0.486 325 P HA -0.179 nan 4.420 nan 0.000 0.215 325 P C 1.351 178.718 177.300 0.111 0.000 1.157 325 P CA 0.527 63.686 63.100 0.098 0.000 0.874 325 P CB 0.176 31.925 31.700 0.082 0.000 0.790 326 L N -0.669 120.595 121.223 0.068 0.000 2.027 326 L HA -0.085 10.821 4.340 10.943 0.000 0.206 326 L C 2.477 179.403 176.870 0.094 0.000 1.074 326 L CA 2.087 56.963 54.840 0.059 0.000 0.745 326 L CB -1.614 40.455 42.059 0.016 0.000 0.898 326 L HN -0.083 nan 8.230 nan 0.000 0.433 327 S N -0.962 114.782 115.700 0.072 0.000 2.383 327 S HA -0.190 10.845 4.470 10.943 0.000 0.229 327 S C 2.030 176.677 174.600 0.079 0.000 1.030 327 S CA 1.696 59.937 58.200 0.067 0.000 1.002 327 S CB -0.586 62.646 63.200 0.053 0.000 0.829 327 S HN 0.751 nan 8.310 nan 0.000 0.467 328 S N -1.068 114.689 115.700 0.096 0.000 2.603 328 S HA 0.143 11.179 4.470 10.943 0.000 0.220 328 S C 0.272 174.928 174.600 0.092 0.000 0.967 328 S CA -0.530 57.722 58.200 0.087 0.000 0.920 328 S CB -0.512 62.742 63.200 0.091 0.000 0.773 328 S HN 0.616 nan 8.310 nan 0.000 0.529 329 Y N 1.382 121.681 120.300 -0.002 0.000 2.313 329 Y HA 0.683 11.797 4.550 10.939 0.000 0.332 329 Y C -0.478 175.385 175.900 -0.062 0.000 1.071 329 Y CA -1.260 56.822 58.100 -0.030 0.000 1.169 329 Y CB 0.697 39.131 38.460 -0.043 0.000 1.192 329 Y HN 0.274 nan 8.280 nan 0.000 0.487 330 I N 5.877 125.969 120.570 -0.796 0.000 2.722 330 I HA 0.277 11.013 4.170 10.943 0.000 0.295 330 I C -1.340 174.207 176.117 -0.951 0.000 1.161 330 I CA -0.895 60.003 61.300 -0.671 0.000 1.032 330 I CB 1.682 39.481 38.000 -0.335 0.000 1.244 330 I HN 0.640 nan 8.210 nan 0.000 0.421 331 N N 6.099 124.446 118.700 -0.588 0.000 2.605 331 N HA 0.540 11.845 4.740 10.943 0.000 0.258 331 N C -1.252 174.111 175.510 -0.245 0.000 1.156 331 N CA 0.245 53.075 53.050 -0.366 0.000 1.008 331 N CB 0.253 38.675 38.487 -0.109 0.000 1.354 331 N HN 0.687 nan 8.380 nan 0.000 0.509 332 A N 2.940 125.593 122.820 -0.278 0.000 2.594 332 A HA 0.582 11.467 4.320 10.943 0.000 0.296 332 A C -1.301 176.141 177.584 -0.237 0.000 1.061 332 A CA -0.903 51.000 52.037 -0.222 0.000 0.689 332 A CB 0.992 19.834 19.000 -0.264 0.000 1.280 332 A HN 0.590 nan 8.150 nan 0.000 0.406 333 N N -0.072 118.519 118.700 -0.182 0.000 2.225 333 N HA 0.587 11.893 4.740 10.943 0.000 0.298 333 N C -1.550 173.872 175.510 -0.146 0.000 1.076 333 N CA -0.461 52.489 53.050 -0.167 0.000 0.792 333 N CB 1.138 39.601 38.487 -0.039 0.000 1.498 333 N HN 0.555 nan 8.380 nan 0.000 0.474 334 Y N 1.258 121.544 120.300 -0.024 0.000 2.511 334 Y HA 0.176 11.293 4.550 10.945 0.000 0.332 334 Y C 0.255 176.175 175.900 0.035 0.000 1.177 334 Y CA 0.094 58.195 58.100 0.001 0.000 1.422 334 Y CB 0.350 38.795 38.460 -0.024 0.000 1.271 334 Y HN 0.234 nan 8.280 nan 0.000 0.550 335 I N 4.142 124.868 120.570 0.259 0.000 2.436 335 I HA 0.336 11.071 4.170 10.943 0.000 0.289 335 I C 0.030 176.293 176.117 0.243 0.000 1.010 335 I CA -1.240 60.200 61.300 0.233 0.000 1.098 335 I CB 1.588 39.739 38.000 0.251 0.000 1.266 335 I HN 0.567 nan 8.210 nan 0.000 0.434 336 R N 2.717 123.324 120.500 0.177 0.000 2.643 336 R HA 0.434 11.340 4.340 10.943 0.000 0.270 336 R C 0.790 177.211 176.300 0.202 0.000 1.061 336 R CA 0.033 56.214 56.100 0.134 0.000 1.107 336 R CB 0.819 31.166 30.300 0.079 0.000 0.999 336 R HN 0.862 nan 8.270 nan 0.000 0.460 337 G N 0.985 109.882 108.800 0.162 0.000 2.782 337 G HA2 0.056 10.581 3.960 10.943 0.000 0.201 337 G HA3 0.056 10.581 3.960 10.943 0.000 0.201 337 G C -1.173 173.828 174.900 0.168 0.000 1.374 337 G CA -0.499 44.749 45.100 0.247 0.000 1.039 337 G HN 0.583 nan 8.290 nan 0.000 0.576 338 Y N 0.625 120.970 120.300 0.075 0.000 2.717 338 Y HA 0.312 11.428 4.550 10.942 0.000 0.330 338 Y C 1.361 177.271 175.900 0.016 0.000 1.217 338 Y CA 0.962 59.083 58.100 0.035 0.000 1.506 338 Y CB 0.403 38.873 38.460 0.017 0.000 1.268 338 Y HN 1.254 nan 8.280 nan 0.000 0.561 339 G N 3.195 111.534 108.800 -0.770 0.000 2.155 339 G HA2 -0.114 10.411 3.960 10.943 0.000 0.257 339 G HA3 -0.114 10.411 3.960 10.943 0.000 0.257 339 G C 1.041 175.777 174.900 -0.272 0.000 0.983 339 G CA 0.827 45.539 45.100 -0.647 0.000 0.676 339 G HN 2.208 nan 8.290 nan 0.000 0.528 340 G N -0.960 107.747 108.800 -0.156 0.000 2.159 340 G HA2 -0.102 10.424 3.960 10.943 0.000 0.256 340 G HA3 -0.102 10.424 3.960 10.943 0.000 0.256 340 G C 0.170 175.039 174.900 -0.052 0.000 0.977 340 G CA 1.123 46.178 45.100 -0.075 0.000 0.652 340 G HN 1.791 nan 8.290 nan 0.000 0.531 341 E N 1.473 121.641 120.200 -0.054 0.000 2.558 341 E HA 0.263 11.179 4.350 10.943 0.000 0.255 341 E C 0.728 177.314 176.600 -0.023 0.000 0.968 341 E CA 0.163 56.541 56.400 -0.036 0.000 0.939 341 E CB 0.346 30.032 29.700 -0.023 0.000 0.921 341 E HN 0.359 nan 8.360 nan 0.000 0.477 342 E N 4.139 124.315 120.200 -0.039 0.000 2.373 342 E HA 0.002 10.917 4.350 10.943 0.000 0.267 342 E C -0.058 176.507 176.600 -0.057 0.000 1.032 342 E CA 0.040 56.411 56.400 -0.048 0.000 0.889 342 E CB 0.646 30.296 29.700 -0.083 0.000 0.984 342 E HN 0.567 nan 8.360 nan 0.000 0.425 343 K N 0.410 120.791 120.400 -0.032 0.000 3.035 343 K HA -0.182 10.704 4.320 10.943 0.000 0.262 343 K C 0.956 177.542 176.600 -0.023 0.000 1.024 343 K CA 0.190 56.475 56.287 -0.003 0.000 0.748 343 K CB -1.881 30.540 32.500 -0.132 0.000 1.247 343 K HN 0.245 nan 8.250 nan 0.000 0.482 344 V N -0.851 119.017 119.914 -0.076 0.000 2.358 344 V HA -0.167 10.518 4.120 10.943 0.000 0.246 344 V C 1.042 176.842 176.094 -0.491 0.000 1.047 344 V CA 1.538 63.639 62.300 -0.332 0.000 1.035 344 V CB -0.415 31.130 31.823 -0.464 0.000 0.658 344 V HN 0.305 nan 8.190 nan 0.000 0.452 345 Y N -2.176 118.178 120.300 0.091 0.000 2.602 345 Y HA 0.710 11.825 4.550 10.941 0.000 0.342 345 Y C -0.302 175.657 175.900 0.098 0.000 1.029 345 Y CA -1.214 56.941 58.100 0.092 0.000 1.080 345 Y CB 1.607 40.126 38.460 0.097 0.000 1.284 345 Y HN -0.174 nan 8.280 nan 0.000 0.485 346 I N 1.784 122.490 120.570 0.226 0.000 2.418 346 I HA 0.610 11.346 4.170 10.943 0.000 0.287 346 I C -0.670 175.498 176.117 0.084 0.000 1.008 346 I CA -0.891 60.462 61.300 0.088 0.000 1.104 346 I CB 1.631 39.608 38.000 -0.037 0.000 1.264 346 I HN 0.722 nan 8.210 nan 0.000 0.438 347 A N 4.525 127.376 122.820 0.052 0.000 2.274 347 A HA 0.773 11.659 4.320 10.943 0.000 0.309 347 A C -0.250 177.340 177.584 0.009 0.000 1.226 347 A CA -0.292 51.771 52.037 0.043 0.000 0.853 347 A CB 1.188 20.213 19.000 0.041 0.000 1.146 347 A HN 0.640 nan 8.150 nan 0.000 0.518 348 T N 1.001 115.576 114.554 0.036 0.000 2.883 348 T HA 0.478 11.394 4.350 10.943 0.000 0.301 348 T C -0.451 174.264 174.700 0.025 0.000 1.158 348 T CA -0.560 61.541 62.100 0.002 0.000 1.007 348 T CB 1.186 70.045 68.868 -0.015 0.000 1.186 348 T HN 0.910 nan 8.240 nan 0.000 0.499 349 Q N 1.458 121.244 119.800 -0.023 0.000 2.417 349 Q HA 0.514 11.420 4.340 10.943 0.000 0.241 349 Q C 0.570 176.479 176.000 -0.152 0.000 1.008 349 Q CA -0.623 55.164 55.803 -0.025 0.000 0.901 349 Q CB 0.150 28.871 28.738 -0.027 0.000 1.259 349 Q HN 0.754 nan 8.270 nan 0.000 0.489 350 G N 2.155 110.873 108.800 -0.135 0.000 2.340 350 G HA2 0.282 10.807 3.960 10.943 0.000 0.245 350 G HA3 0.282 10.807 3.960 10.943 0.000 0.245 350 G C -2.355 172.290 174.900 -0.424 0.000 1.294 350 G CA -0.992 43.893 45.100 -0.357 0.000 0.896 350 G HN 0.501 nan 8.290 nan 0.000 0.522 351 P HA 0.107 nan 4.420 nan 0.000 0.266 351 P C 0.372 177.492 177.300 -0.301 0.000 1.195 351 P CA 0.199 62.974 63.100 -0.542 0.000 0.768 351 P CB 0.626 31.794 31.700 -0.887 0.000 0.838 352 I N -0.622 119.816 120.570 -0.219 0.000 3.100 352 I HA 0.335 11.071 4.170 10.943 0.000 0.312 352 I C 1.247 177.293 176.117 -0.119 0.000 1.063 352 I CA -1.078 60.131 61.300 -0.153 0.000 1.031 352 I CB 0.958 38.871 38.000 -0.144 0.000 1.243 352 I HN -0.011 nan 8.210 nan 0.000 0.483 353 V N 1.781 121.643 119.914 -0.086 0.000 2.324 353 V HA -0.268 10.418 4.120 10.943 0.000 0.250 353 V C 2.541 178.607 176.094 -0.046 0.000 1.060 353 V CA 2.786 65.053 62.300 -0.056 0.000 1.042 353 V CB -1.081 30.718 31.823 -0.041 0.000 0.650 353 V HN 1.001 nan 8.190 nan 0.000 0.450 354 S N -0.433 115.235 115.700 -0.053 0.000 2.607 354 S HA -0.068 10.967 4.470 10.943 0.000 0.224 354 S C 1.489 176.062 174.600 -0.044 0.000 0.969 354 S CA 0.945 59.122 58.200 -0.039 0.000 0.927 354 S CB -0.251 62.925 63.200 -0.039 0.000 0.772 354 S HN 0.779 nan 8.310 nan 0.000 0.533 355 T N -2.676 111.833 114.554 -0.075 0.000 3.111 355 T HA 0.343 11.258 4.350 10.943 0.000 0.284 355 T C 1.294 175.918 174.700 -0.127 0.000 0.983 355 T CA 0.057 62.104 62.100 -0.087 0.000 0.900 355 T CB -0.139 68.669 68.868 -0.098 0.000 1.132 355 T HN 0.091 nan 8.240 nan 0.000 0.531 356 V N 2.146 121.975 119.914 -0.141 0.000 2.255 356 V HA -0.113 10.572 4.120 10.943 0.000 0.247 356 V C 3.226 179.200 176.094 -0.200 0.000 1.051 356 V CA 2.311 64.502 62.300 -0.183 0.000 1.018 356 V CB -1.320 30.440 31.823 -0.105 0.000 0.641 356 V HN 0.711 nan 8.190 nan 0.000 0.445 357 A N -0.134 122.543 122.820 -0.239 0.000 1.902 357 A HA -0.258 10.627 4.320 10.943 0.000 0.217 357 A C 1.971 179.540 177.584 -0.025 0.000 1.181 357 A CA 2.028 53.946 52.037 -0.198 0.000 0.623 357 A CB -0.666 18.316 19.000 -0.031 0.000 0.818 357 A HN 0.576 nan 8.150 nan 0.000 0.443 358 D N -0.920 119.460 120.400 -0.034 0.000 2.104 358 D HA -0.169 11.037 4.640 10.943 0.000 0.194 358 D C 1.618 177.877 176.300 -0.068 0.000 0.994 358 D CA 1.388 55.369 54.000 -0.031 0.000 0.830 358 D CB -0.568 40.209 40.800 -0.039 0.000 0.959 358 D HN 0.491 nan 8.370 nan 0.000 0.452 359 F N 0.107 119.884 119.950 -0.288 0.000 2.091 359 F HA -0.211 10.863 4.527 10.912 0.000 0.299 359 F C 2.072 177.645 175.800 -0.378 0.000 1.103 359 F CA 1.634 59.364 58.000 -0.449 0.000 1.228 359 F CB -0.491 38.056 39.000 -0.755 0.000 0.984 359 F HN -0.019 nan 8.300 nan 0.000 0.477 360 W N 0.465 121.763 121.300 -0.004 0.000 2.402 360 W HA -0.058 11.125 4.660 10.871 0.000 0.286 360 W C 2.624 179.142 176.519 -0.002 0.000 1.221 360 W CA 0.861 58.210 57.345 0.007 0.000 1.257 360 W CB -0.410 29.090 29.460 0.066 0.000 1.120 360 W HN -0.165 nan 8.180 nan 0.000 0.551 361 R N -0.037 120.564 120.500 0.169 0.000 2.091 361 R HA -0.219 10.687 4.340 10.943 0.000 0.238 361 R C 2.186 178.535 176.300 0.082 0.000 1.136 361 R CA 1.929 58.108 56.100 0.132 0.000 0.959 361 R CB -0.746 29.597 30.300 0.072 0.000 0.856 361 R HN 0.294 nan 8.270 nan 0.000 0.437 362 M N 0.454 120.006 119.600 -0.080 0.000 2.086 362 M HA -0.167 10.879 4.480 10.943 0.000 0.261 362 M C 2.070 178.289 176.300 -0.136 0.000 1.067 362 M CA 1.577 56.782 55.300 -0.158 0.000 1.116 362 M CB 0.026 32.427 32.600 -0.332 0.000 1.348 362 M HN -0.034 nan 8.290 nan 0.000 0.407 363 V N 0.001 119.786 119.914 -0.215 0.000 2.282 363 V HA -0.352 10.334 4.120 10.943 0.000 0.249 363 V C 2.116 178.269 176.094 0.100 0.000 1.057 363 V CA 2.384 64.637 62.300 -0.078 0.000 1.032 363 V CB -1.121 30.716 31.823 0.023 0.000 0.645 363 V HN 0.767 nan 8.190 nan 0.000 0.447 364 W N 0.607 121.921 121.300 0.024 0.000 2.379 364 W HA -0.226 11.012 4.660 10.964 0.000 0.307 364 W C 2.567 179.053 176.519 -0.056 0.000 1.200 364 W CA 2.091 59.428 57.345 -0.014 0.000 1.297 364 W CB -0.227 29.247 29.460 0.023 0.000 1.140 364 W HN 0.383 nan 8.180 nan 0.000 0.507 365 Q N 0.285 120.160 119.800 0.124 0.000 2.096 365 Q HA -0.221 10.684 4.340 10.943 0.000 0.204 365 Q C 1.593 177.640 176.000 0.079 0.000 0.982 365 Q CA 1.837 57.690 55.803 0.083 0.000 0.850 365 Q CB -0.263 28.539 28.738 0.107 0.000 0.901 365 Q HN 0.103 nan 8.270 nan 0.000 0.422 366 E N -0.351 119.884 120.200 0.059 0.000 2.479 366 E HA -0.042 10.873 4.350 10.943 0.000 0.193 366 E C -0.419 176.275 176.600 0.156 0.000 1.049 366 E CA 0.152 56.616 56.400 0.106 0.000 0.870 366 E CB 0.084 29.823 29.700 0.065 0.000 0.944 366 E HN 0.470 nan 8.360 nan 0.000 0.492 367 H N 0.210 119.189 119.070 -0.153 0.000 2.776 367 H HA -0.119 11.006 4.556 10.948 0.000 0.300 367 H C -0.352 174.930 175.328 -0.076 0.000 1.161 367 H CA 0.767 56.708 56.048 -0.178 0.000 1.147 367 H CB -2.060 27.599 29.762 -0.172 0.000 1.366 367 H HN 0.013 nan 8.280 nan 0.000 0.397 368 T N 2.782 117.364 114.554 0.048 0.000 2.829 368 T HA 0.033 10.949 4.350 10.943 0.000 0.293 368 T C -0.699 174.051 174.700 0.084 0.000 0.970 368 T CA -0.643 61.491 62.100 0.057 0.000 1.168 368 T CB 1.225 70.108 68.868 0.025 0.000 0.911 368 T HN 0.377 nan 8.240 nan 0.000 0.535 369 P HA 0.241 nan 4.420 nan 0.000 0.234 369 P C -0.010 177.369 177.300 0.131 0.000 1.175 369 P CA 0.461 63.620 63.100 0.098 0.000 0.801 369 P CB 0.555 32.299 31.700 0.074 0.000 0.891 370 I N -0.179 120.474 120.570 0.137 0.000 2.607 370 I HA 0.355 11.090 4.170 10.943 0.000 0.290 370 I C -0.475 175.740 176.117 0.163 0.000 1.129 370 I CA -0.952 60.453 61.300 0.176 0.000 1.042 370 I CB 2.927 41.032 38.000 0.174 0.000 1.242 370 I HN -0.314 nan 8.210 nan 0.000 0.421 371 I N 5.949 126.629 120.570 0.184 0.000 2.433 371 I HA 0.445 11.180 4.170 10.943 0.000 0.292 371 I C -0.734 175.366 176.117 -0.027 0.000 1.001 371 I CA -0.983 60.399 61.300 0.137 0.000 1.119 371 I CB 2.104 40.289 38.000 0.308 0.000 1.289 371 I HN 0.137 nan 8.210 nan 0.000 0.438 372 V N 6.962 126.782 119.914 -0.158 0.000 2.357 372 V HA 0.402 11.087 4.120 10.943 0.000 0.284 372 V C -0.118 175.676 176.094 -0.500 0.000 1.018 372 V CA -0.488 61.585 62.300 -0.378 0.000 0.841 372 V CB 1.449 32.839 31.823 -0.722 0.000 0.991 372 V HN 0.711 nan 8.190 nan 0.000 0.437 373 M N 6.972 126.276 119.600 -0.493 0.000 2.227 373 M HA 0.652 11.698 4.480 10.943 0.000 0.335 373 M C -1.582 174.633 176.300 -0.141 0.000 1.053 373 M CA -0.319 54.607 55.300 -0.624 0.000 0.973 373 M CB 1.220 33.477 32.600 -0.573 0.000 1.623 373 M HN 0.539 nan 8.290 nan 0.000 0.434 374 I N 5.321 125.821 120.570 -0.116 0.000 2.411 374 I HA 0.384 11.119 4.170 10.943 0.000 0.284 374 I C 0.033 176.263 176.117 0.189 0.000 1.012 374 I CA -0.483 60.905 61.300 0.146 0.000 1.119 374 I CB 1.926 39.914 38.000 -0.020 0.000 1.261 374 I HN 0.761 nan 8.210 nan 0.000 0.448 386 E N 2.367 122.296 120.200 -0.451 0.000 1.932 386 E HA 0.160 11.076 4.350 10.943 0.000 0.275 386 E C 0.396 176.483 176.600 -0.854 0.000 1.159 386 E CA -0.400 55.358 56.400 -1.069 0.000 0.905 386 E CB -0.269 28.810 29.700 -1.035 0.000 1.059 386 E HN 0.732 nan 8.360 nan 0.000 0.400 387 Y N -0.407 119.522 120.300 -0.617 0.000 2.490 387 Y HA 0.292 11.395 4.550 10.922 0.000 0.281 387 Y C 0.458 176.519 175.900 0.268 0.000 1.174 387 Y CA -1.439 56.578 58.100 -0.138 0.000 1.295 387 Y CB -0.304 38.032 38.460 -0.206 0.000 1.062 387 Y HN 0.574 nan 8.280 nan 0.000 0.522 388 W N 1.927 123.143 121.300 -0.140 0.000 2.516 388 W HA 0.781 12.004 4.660 10.938 0.000 0.343 388 W C -2.810 173.707 176.519 -0.003 0.000 1.094 388 W CA -3.128 54.237 57.345 0.033 0.000 1.250 388 W CB 0.136 29.476 29.460 -0.201 0.000 1.308 388 W HN -0.274 nan 8.180 nan 0.000 0.588 389 P HA 0.243 nan 4.420 nan 0.000 0.276 389 P C 0.603 177.975 177.300 0.119 0.000 1.244 389 P CA 0.303 63.428 63.100 0.042 0.000 0.801 389 P CB 0.996 32.706 31.700 0.016 0.000 1.006 390 E N 0.581 120.813 120.200 0.054 0.000 2.110 390 E HA -0.121 10.795 4.350 10.943 0.000 0.193 390 E C 1.687 178.343 176.600 0.093 0.000 0.988 390 E CA 2.458 58.914 56.400 0.095 0.000 0.804 390 E CB -0.955 28.774 29.700 0.049 0.000 0.745 390 E HN 0.746 nan 8.360 nan 0.000 0.458 391 E N -1.444 118.787 120.200 0.052 0.000 3.441 391 E HA 0.425 11.341 4.350 10.943 0.000 0.195 391 E C 0.985 177.592 176.600 0.011 0.000 1.172 391 E CA 0.586 57.007 56.400 0.035 0.000 1.457 391 E CB 0.434 30.145 29.700 0.018 0.000 1.388 391 E HN 0.391 nan 8.360 nan 0.000 0.551 392 Q N -0.337 119.452 119.800 -0.018 0.000 2.340 392 Q HA 0.639 11.544 4.340 10.943 0.000 0.276 392 Q C -2.095 173.847 176.000 -0.096 0.000 1.048 392 Q CA -0.574 55.196 55.803 -0.055 0.000 0.832 392 Q CB 2.631 31.336 28.738 -0.056 0.000 1.373 392 Q HN 0.479 nan 8.270 nan 0.000 0.409 393 V N 1.119 120.942 119.914 -0.152 0.000 3.147 393 V HA 0.928 11.614 4.120 10.943 0.000 0.299 393 V C -2.009 173.883 176.094 -0.337 0.000 1.302 393 V CA -0.149 62.001 62.300 -0.250 0.000 1.015 393 V CB 2.348 34.017 31.823 -0.257 0.000 1.086 393 V HN 0.887 nan 8.190 nan 0.000 0.437 394 A N 4.456 127.009 122.820 -0.444 0.000 2.330 394 A HA 0.906 11.791 4.320 10.943 0.000 0.313 394 A C -1.934 175.325 177.584 -0.540 0.000 1.124 394 A CA -0.337 51.467 52.037 -0.387 0.000 0.774 394 A CB 1.168 20.016 19.000 -0.252 0.000 1.198 394 A HN 0.860 nan 8.150 nan 0.000 0.465 395 Y N 1.078 121.285 120.300 -0.156 0.000 2.350 395 Y HA 0.347 4.942 4.550 0.074 0.000 0.338 395 Y C 0.070 175.911 175.900 -0.099 0.000 0.961 395 Y CA -0.694 57.356 58.100 -0.082 0.000 1.100 395 Y CB 1.638 40.094 38.460 -0.006 0.000 1.179 395 Y HN 0.838 nan 8.280 nan 0.000 0.454 396 D N 2.967 123.407 120.400 0.066 0.000 2.686 396 D HA -0.203 11.003 4.640 10.943 0.000 0.235 396 D C 1.263 177.499 176.300 -0.106 0.000 1.160 396 D CA 1.887 55.886 54.000 -0.002 0.000 0.645 396 D CB -0.935 39.888 40.800 0.037 0.000 1.039 396 D HN 1.142 nan 8.370 nan 0.000 0.423 397 G N -1.899 106.820 108.800 -0.135 0.000 2.195 397 G HA2 -0.269 10.257 3.960 10.943 0.000 0.246 397 G HA3 -0.269 10.257 3.960 10.943 0.000 0.246 397 G C 0.261 174.980 174.900 -0.303 0.000 0.984 397 G CA 0.235 45.218 45.100 -0.195 0.000 0.633 397 G HN 0.874 nan 8.290 nan 0.000 0.525 398 V N 1.161 120.875 119.914 -0.333 0.000 2.357 398 V HA 0.654 11.339 4.120 10.943 0.000 0.284 398 V C 0.078 176.014 176.094 -0.263 0.000 1.018 398 V CA 0.166 62.213 62.300 -0.422 0.000 0.841 398 V CB 1.559 33.020 31.823 -0.603 0.000 0.991 398 V HN 0.500 nan 8.190 nan 0.000 0.437 399 E N 6.864 126.933 120.200 -0.219 0.000 2.223 399 E HA 0.429 11.345 4.350 10.943 0.000 0.282 399 E C -0.511 175.992 176.600 -0.162 0.000 1.046 399 E CA -0.258 56.037 56.400 -0.175 0.000 0.857 399 E CB 1.117 30.742 29.700 -0.126 0.000 1.055 399 E HN 0.661 nan 8.360 nan 0.000 0.409 400 I N 4.490 124.932 120.570 -0.213 0.000 2.330 400 I HA 0.313 11.049 4.170 10.943 0.000 0.289 400 I C 0.078 176.115 176.117 -0.133 0.000 1.001 400 I CA -0.236 60.924 61.300 -0.234 0.000 1.193 400 I CB 2.059 39.760 38.000 -0.499 0.000 1.345 400 I HN 0.467 nan 8.210 nan 0.000 0.461 401 T N 5.506 120.022 114.554 -0.063 0.000 2.809 401 T HA 0.351 11.266 4.350 10.943 0.000 0.284 401 T C -0.123 174.585 174.700 0.012 0.000 0.992 401 T CA -0.510 61.577 62.100 -0.022 0.000 0.957 401 T CB 1.690 70.550 68.868 -0.013 0.000 0.942 401 T HN 0.107 nan 8.240 nan 0.000 0.439 402 V N 4.794 124.726 119.914 0.031 0.000 2.405 402 V HA 0.101 10.787 4.120 10.943 0.000 0.264 402 V C 1.155 177.271 176.094 0.037 0.000 1.048 402 V CA 0.164 62.490 62.300 0.043 0.000 0.966 402 V CB 0.715 32.581 31.823 0.073 0.000 1.015 402 V HN 0.915 nan 8.190 nan 0.000 0.477 403 Q N 3.229 123.048 119.800 0.031 0.000 2.339 403 Q HA 0.176 11.082 4.340 10.943 0.000 0.205 403 Q C 0.688 176.707 176.000 0.031 0.000 0.925 403 Q CA 0.622 56.443 55.803 0.030 0.000 0.898 403 Q CB 0.646 29.402 28.738 0.029 0.000 1.013 403 Q HN 0.680 nan 8.270 nan 0.000 0.504 404 K N -0.089 120.328 120.400 0.029 0.000 2.572 404 K HA 0.352 11.237 4.320 10.943 0.000 0.263 404 K C -1.929 174.683 176.600 0.020 0.000 0.932 404 K CA -0.416 55.890 56.287 0.031 0.000 0.838 404 K CB 2.195 34.712 32.500 0.028 0.000 1.366 404 K HN -0.191 nan 8.250 nan 0.000 0.425 405 V N 5.113 125.049 119.914 0.036 0.000 2.409 405 V HA 0.486 11.172 4.120 10.943 0.000 0.291 405 V C -0.323 175.782 176.094 0.019 0.000 1.020 405 V CA -0.686 61.616 62.300 0.004 0.000 0.848 405 V CB 1.280 33.131 31.823 0.046 0.000 0.990 405 V HN 0.626 nan 8.190 nan 0.000 0.430 406 I N 4.760 125.304 120.570 -0.045 0.000 2.355 406 I HA 0.406 11.142 4.170 10.943 0.000 0.288 406 I C -0.188 175.876 176.117 -0.088 0.000 0.999 406 I CA -0.438 60.863 61.300 0.002 0.000 1.163 406 I CB 0.857 38.878 38.000 0.035 0.000 1.316 406 I HN 0.572 nan 8.210 nan 0.000 0.454 407 H N 4.873 123.931 119.070 -0.021 0.000 2.517 407 H HA 0.348 11.470 4.556 10.943 0.000 0.317 407 H C 0.165 175.411 175.328 -0.137 0.000 1.080 407 H CA -0.147 55.857 56.048 -0.073 0.000 1.301 407 H CB 1.778 31.502 29.762 -0.064 0.000 1.425 407 H HN 0.605 nan 8.280 nan 0.000 0.471 408 T N -0.636 113.807 114.554 -0.185 0.000 2.841 408 T HA 0.105 11.020 4.350 10.943 0.000 0.276 408 T C 1.228 175.785 174.700 -0.238 0.000 1.003 408 T CA -0.838 61.090 62.100 -0.288 0.000 0.995 408 T CB 2.006 70.500 68.868 -0.623 0.000 1.260 408 T HN 0.401 nan 8.240 nan 0.000 0.581 409 E N 0.401 120.466 120.200 -0.225 0.000 2.085 409 E HA -0.135 10.780 4.350 10.943 0.000 0.194 409 E C 0.909 177.409 176.600 -0.165 0.000 0.994 409 E CA 1.620 57.923 56.400 -0.161 0.000 0.801 409 E CB -0.112 29.503 29.700 -0.141 0.000 0.743 409 E HN 0.658 nan 8.360 nan 0.000 0.453 410 D N -1.841 118.451 120.400 -0.180 0.000 2.498 410 D HA 0.047 11.253 4.640 10.943 0.000 0.223 410 D C -0.038 176.231 176.300 -0.052 0.000 1.125 410 D CA 0.017 53.939 54.000 -0.130 0.000 0.835 410 D CB 0.751 41.584 40.800 0.055 0.000 1.086 410 D HN 0.148 nan 8.370 nan 0.000 0.510 411 Y N -0.731 119.589 120.300 0.033 0.000 2.588 411 Y HA 0.655 11.770 4.550 10.942 0.000 0.343 411 Y C -1.004 174.887 175.900 -0.015 0.000 1.065 411 Y CA -1.515 56.623 58.100 0.062 0.000 1.038 411 Y CB 0.844 39.494 38.460 0.317 0.000 1.297 411 Y HN -0.434 nan 8.280 nan 0.000 0.467 412 R N 2.067 122.661 120.500 0.157 0.000 2.387 412 R HA 0.597 11.502 4.340 10.943 0.000 0.314 412 R C -1.717 174.668 176.300 0.141 0.000 0.958 412 R CA -0.922 55.160 56.100 -0.030 0.000 0.846 412 R CB 1.890 32.055 30.300 -0.225 0.000 1.147 412 R HN 0.694 nan 8.270 nan 0.000 0.447 413 L N 3.082 124.345 121.223 0.066 0.000 2.287 413 L HA 0.431 11.336 4.340 10.943 0.000 0.287 413 L C -0.639 176.167 176.870 -0.107 0.000 1.022 413 L CA -0.314 54.477 54.840 -0.082 0.000 0.814 413 L CB 1.063 43.053 42.059 -0.115 0.000 1.217 413 L HN 0.493 nan 8.230 nan 0.000 0.420 414 R N 5.554 125.993 120.500 -0.101 0.000 2.294 414 R HA 0.559 11.464 4.340 10.943 0.000 0.319 414 R C -1.093 175.175 176.300 -0.053 0.000 0.984 414 R CA -0.635 55.419 56.100 -0.077 0.000 0.861 414 R CB 1.147 31.364 30.300 -0.138 0.000 1.104 414 R HN 0.629 nan 8.270 nan 0.000 0.451 415 L N 5.564 126.771 121.223 -0.027 0.000 2.265 415 L HA 0.455 11.360 4.340 10.943 0.000 0.288 415 L C -0.144 176.744 176.870 0.030 0.000 1.058 415 L CA -0.266 54.576 54.840 0.004 0.000 0.809 415 L CB 0.691 42.755 42.059 0.009 0.000 1.179 415 L HN 0.488 nan 8.230 nan 0.000 0.429 416 I N 1.976 122.583 120.570 0.061 0.000 2.569 416 I HA 0.272 11.008 4.170 10.943 0.000 0.296 416 I C -0.040 176.128 176.117 0.084 0.000 1.028 416 I CA -0.295 61.052 61.300 0.078 0.000 1.082 416 I CB 2.390 40.469 38.000 0.132 0.000 1.264 416 I HN 0.480 nan 8.210 nan 0.000 0.429 417 S N 6.399 122.137 115.700 0.063 0.000 2.489 417 S HA 0.703 11.738 4.470 10.943 0.000 0.291 417 S C -0.802 173.840 174.600 0.072 0.000 1.151 417 S CA -0.559 57.682 58.200 0.069 0.000 1.082 417 S CB 0.543 63.771 63.200 0.047 0.000 1.019 417 S HN 0.402 nan 8.310 nan 0.000 0.492 418 L N 3.792 125.094 121.223 0.132 0.000 2.325 418 L HA 0.698 11.603 4.340 10.943 0.000 0.281 418 L C 0.044 177.050 176.870 0.225 0.000 1.004 418 L CA -0.722 54.229 54.840 0.185 0.000 0.823 418 L CB 1.417 43.697 42.059 0.368 0.000 1.236 418 L HN 0.661 nan 8.230 nan 0.000 0.415 419 K N 1.697 122.139 120.400 0.071 0.000 2.463 419 K HA 0.840 11.726 4.320 10.943 0.000 0.255 419 K C -0.778 175.759 176.600 -0.105 0.000 0.942 419 K CA -0.484 55.831 56.287 0.047 0.000 0.814 419 K CB 2.215 34.722 32.500 0.012 0.000 1.122 419 K HN 0.593 nan 8.250 nan 0.000 0.425 424 E N 1.770 122.064 120.200 0.157 0.000 2.248 424 E HA 0.804 11.720 4.350 10.943 0.000 0.267 424 E C -0.810 175.864 176.600 0.123 0.000 0.877 424 E CA -0.416 56.076 56.400 0.153 0.000 0.759 424 E CB 1.457 31.214 29.700 0.096 0.000 1.182 424 E HN 0.638 nan 8.360 nan 0.000 0.418 425 R N 1.245 121.831 120.500 0.144 0.000 2.795 425 R HA 0.723 11.628 4.340 10.943 0.000 0.275 425 R C 0.252 176.614 176.300 0.103 0.000 0.981 425 R CA -0.752 55.399 56.100 0.084 0.000 0.917 425 R CB 2.356 32.659 30.300 0.006 0.000 1.202 425 R HN 0.619 nan 8.270 nan 0.000 0.469 426 G N 0.776 109.625 108.800 0.083 0.000 2.462 426 G HA2 0.606 11.132 3.960 10.943 0.000 0.319 426 G HA3 0.606 11.132 3.960 10.943 0.000 0.319 426 G C -1.454 173.513 174.900 0.112 0.000 1.171 426 G CA -0.340 44.815 45.100 0.090 0.000 0.920 426 G HN 0.370 nan 8.290 nan 0.000 0.499 427 L N -0.604 120.696 121.223 0.127 0.000 2.513 427 L HA 0.591 11.496 4.340 10.943 0.000 0.261 427 L C -0.974 175.977 176.870 0.135 0.000 0.945 427 L CA -0.724 54.214 54.840 0.163 0.000 0.848 427 L CB 2.043 44.251 42.059 0.249 0.000 1.334 427 L HN 0.488 nan 8.230 nan 0.000 0.407 428 K N 3.676 124.152 120.400 0.127 0.000 2.307 428 K HA 0.409 11.295 4.320 10.943 0.000 0.263 428 K C -1.277 175.367 176.600 0.073 0.000 0.973 428 K CA -0.670 55.639 56.287 0.037 0.000 0.846 428 K CB 1.070 33.584 32.500 0.023 0.000 1.100 428 K HN 0.580 nan 8.250 nan 0.000 0.438 429 H N 3.988 122.984 119.070 -0.122 0.000 2.638 429 H HA 0.186 11.310 4.556 10.947 0.000 0.303 429 H C -1.378 173.836 175.328 -0.191 0.000 1.034 429 H CA -0.573 55.429 56.048 -0.076 0.000 1.225 429 H CB 0.385 30.092 29.762 -0.092 0.000 1.394 429 H HN 0.550 nan 8.280 nan 0.000 0.477 430 Y N 4.727 124.844 120.300 -0.306 0.000 2.367 430 Y HA 0.065 11.180 4.550 10.942 0.000 0.342 430 Y C -0.354 175.421 175.900 -0.208 0.000 0.979 430 Y CA -0.735 57.233 58.100 -0.219 0.000 1.161 430 Y CB 0.700 38.985 38.460 -0.292 0.000 1.155 430 Y HN 0.546 nan 8.280 nan 0.000 0.503 431 W N 7.614 128.864 121.300 -0.084 0.000 2.282 431 W HA 0.319 11.552 4.660 10.955 0.000 0.322 431 W C -1.831 174.800 176.519 0.185 0.000 1.011 431 W CA -2.389 54.935 57.345 -0.034 0.000 1.392 431 W CB 0.253 29.691 29.460 -0.036 0.000 1.215 431 W HN 0.377 nan 8.180 nan 0.000 0.394 432 F N 6.695 126.857 119.950 0.355 0.000 2.413 432 F HA 0.216 11.307 4.527 10.941 0.000 0.359 432 F C 1.589 177.522 175.800 0.223 0.000 1.122 432 F CA 0.365 58.522 58.000 0.263 0.000 1.160 432 F CB 0.990 40.131 39.000 0.234 0.000 1.146 432 F HN 0.348 nan 8.300 nan 0.000 0.514 433 T N -0.587 113.741 114.554 -0.377 0.000 3.044 433 T HA 0.049 10.965 4.350 10.943 0.000 0.250 433 T C 1.139 175.614 174.700 -0.375 0.000 1.081 433 T CA 0.383 62.283 62.100 -0.334 0.000 1.040 433 T CB -0.126 68.468 68.868 -0.457 0.000 0.962 433 T HN 0.405 nan 8.240 nan 0.000 0.506 434 S N 1.485 116.659 115.700 -0.877 0.000 2.667 434 S HA 0.184 11.220 4.470 10.943 0.000 0.251 434 S C -0.203 174.277 174.600 -0.200 0.000 1.075 434 S CA -0.908 56.944 58.200 -0.581 0.000 1.130 434 S CB -0.618 62.243 63.200 -0.564 0.000 0.795 434 S HN 0.580 nan 8.310 nan 0.000 0.462 435 W N 5.366 126.645 121.300 -0.035 0.000 2.446 435 W HA 0.141 11.368 4.660 10.945 0.000 0.316 435 W C -2.611 173.961 176.519 0.089 0.000 1.376 435 W CA -1.783 55.715 57.345 0.255 0.000 1.300 435 W CB 0.522 30.146 29.460 0.273 0.000 1.351 435 W HN 0.152 nan 8.180 nan 0.000 0.530 436 P HA 0.148 nan 4.420 nan 0.000 0.279 436 P C 0.306 177.451 177.300 -0.258 0.000 1.239 436 P CA 0.471 63.366 63.100 -0.342 0.000 0.789 436 P CB 0.997 32.427 31.700 -0.450 0.000 0.933 437 D N 2.449 122.790 120.400 -0.098 0.000 2.117 437 D HA -0.120 11.086 4.640 10.943 0.000 0.198 437 D C 0.835 177.082 176.300 -0.088 0.000 0.982 437 D CA 1.116 55.095 54.000 -0.035 0.000 0.828 437 D CB -0.236 40.562 40.800 -0.003 0.000 0.967 437 D HN 0.556 nan 8.370 nan 0.000 0.464 438 Q N -0.356 119.366 119.800 -0.129 0.000 2.314 438 Q HA 0.427 11.332 4.340 10.943 0.000 0.259 438 Q C -0.760 175.088 176.000 -0.253 0.000 0.951 438 Q CA -0.446 55.279 55.803 -0.130 0.000 0.909 438 Q CB 1.783 30.477 28.738 -0.074 0.000 1.236 438 Q HN 0.066 nan 8.270 nan 0.000 0.444 439 K N 1.911 122.146 120.400 -0.274 0.000 3.165 439 K HA 0.096 10.981 4.320 10.943 0.000 0.259 439 K C -0.115 176.495 176.600 0.016 0.000 1.282 439 K CA -0.088 55.904 56.287 -0.491 0.000 1.259 439 K CB -0.123 32.075 32.500 -0.504 0.000 1.546 439 K HN 0.575 nan 8.250 nan 0.000 0.384 440 T N -2.925 111.628 114.554 -0.002 0.000 2.874 440 T HA 0.262 11.177 4.350 10.943 0.000 0.281 440 T C -1.699 172.981 174.700 -0.034 0.000 0.994 440 T CA -1.995 60.105 62.100 -0.001 0.000 1.015 440 T CB 1.318 70.162 68.868 -0.040 0.000 1.028 440 T HN -0.100 nan 8.240 nan 0.000 0.523 441 P HA -0.126 nan 4.420 nan 0.000 0.216 441 P C 1.269 178.522 177.300 -0.078 0.000 1.150 441 P CA 1.175 64.083 63.100 -0.319 0.000 0.843 441 P CB -0.097 31.360 31.700 -0.405 0.000 0.787 442 D N -1.042 119.324 120.400 -0.057 0.000 2.351 442 D HA -0.163 11.043 4.640 10.943 0.000 0.216 442 D C 1.385 177.700 176.300 0.025 0.000 0.968 442 D CA 0.908 54.897 54.000 -0.017 0.000 0.899 442 D CB -0.605 40.179 40.800 -0.025 0.000 0.907 442 D HN 0.112 nan 8.370 nan 0.000 0.514 443 R N 0.061 120.607 120.500 0.075 0.000 2.317 443 R HA 0.356 11.261 4.340 10.943 0.000 0.208 443 R C 1.860 178.325 176.300 0.276 0.000 0.914 443 R CA 0.572 56.749 56.100 0.129 0.000 1.060 443 R CB -0.166 30.153 30.300 0.032 0.000 1.015 443 R HN 0.285 nan 8.270 nan 0.000 0.498 444 A N 2.338 125.270 122.820 0.188 0.000 1.898 444 A HA -0.018 10.868 4.320 10.943 0.000 0.216 444 A C -0.552 177.030 177.584 -0.003 0.000 1.181 444 A CA 0.832 52.853 52.037 -0.028 0.000 0.620 444 A CB -1.084 17.840 19.000 -0.128 0.000 0.819 444 A HN 0.117 nan 8.150 nan 0.000 0.442 445 P HA -0.143 nan 4.420 nan 0.000 0.215 445 P C -1.420 175.957 177.300 0.129 0.000 1.157 445 P CA 1.939 65.078 63.100 0.065 0.000 0.874 445 P CB -0.962 30.772 31.700 0.056 0.000 0.790 446 P HA -0.155 nan 4.420 nan 0.000 0.215 446 P C 1.663 179.178 177.300 0.359 0.000 1.153 446 P CA 0.923 64.223 63.100 0.334 0.000 0.853 446 P CB -0.453 31.485 31.700 0.397 0.000 0.788 447 L N -0.906 120.435 121.223 0.198 0.000 2.017 447 L HA -0.113 10.793 4.340 10.943 0.000 0.208 447 L C 2.140 178.962 176.870 -0.081 0.000 1.073 447 L CA 1.693 56.498 54.840 -0.059 0.000 0.745 447 L CB -1.601 40.426 42.059 -0.054 0.000 0.894 447 L HN -0.137 nan 8.230 nan 0.000 0.432 448 L N -0.590 120.588 121.223 -0.074 0.000 2.012 448 L HA -0.274 10.632 4.340 10.943 0.000 0.210 448 L C 2.692 179.515 176.870 -0.077 0.000 1.073 448 L CA 2.215 56.974 54.840 -0.134 0.000 0.748 448 L CB -1.195 40.800 42.059 -0.106 0.000 0.891 448 L HN 0.545 nan 8.230 nan 0.000 0.431 449 H N -0.870 118.189 119.070 -0.019 0.000 2.352 449 H HA -0.198 10.923 4.556 10.942 0.000 0.299 449 H C 2.210 177.562 175.328 0.041 0.000 1.097 449 H CA 2.298 58.371 56.048 0.041 0.000 1.311 449 H CB -0.008 29.835 29.762 0.134 0.000 1.377 449 H HN 0.396 nan 8.280 nan 0.000 0.504 450 L N 0.745 122.041 121.223 0.122 0.000 2.017 450 L HA -0.144 10.762 4.340 10.943 0.000 0.208 450 L C 2.669 179.462 176.870 -0.128 0.000 1.073 450 L CA 1.294 56.123 54.840 -0.020 0.000 0.745 450 L CB -0.879 41.153 42.059 -0.045 0.000 0.894 450 L HN 0.075 nan 8.230 nan 0.000 0.432 451 V N 0.210 120.043 119.914 -0.135 0.000 2.287 451 V HA -0.299 10.387 4.120 10.943 0.000 0.248 451 V C 2.843 178.763 176.094 -0.291 0.000 1.053 451 V CA 1.999 64.119 62.300 -0.299 0.000 1.027 451 V CB -0.809 30.729 31.823 -0.476 0.000 0.646 451 V HN 0.467 nan 8.190 nan 0.000 0.447 452 R N -0.113 120.206 120.500 -0.301 0.000 2.092 452 R HA -0.151 10.755 4.340 10.943 0.000 0.231 452 R C 2.235 178.389 176.300 -0.243 0.000 1.119 452 R CA 1.499 57.433 56.100 -0.277 0.000 0.970 452 R CB -0.575 29.564 30.300 -0.269 0.000 0.864 452 R HN 0.651 nan 8.270 nan 0.000 0.440 453 E N 0.860 120.876 120.200 -0.306 0.000 2.077 453 E HA -0.109 10.806 4.350 10.943 0.000 0.193 453 E C 1.877 178.309 176.600 -0.279 0.000 0.989 453 E CA 1.252 57.490 56.400 -0.270 0.000 0.800 453 E CB -0.132 29.388 29.700 -0.300 0.000 0.746 453 E HN 0.027 nan 8.360 nan 0.000 0.452 454 V N 1.173 120.867 119.914 -0.366 0.000 2.427 454 V HA -0.204 10.482 4.120 10.943 0.000 0.248 454 V C 2.189 178.208 176.094 -0.125 0.000 1.051 454 V CA 2.091 64.204 62.300 -0.312 0.000 1.048 454 V CB -0.571 31.141 31.823 -0.185 0.000 0.666 454 V HN 0.313 nan 8.190 nan 0.000 0.456 455 E N 0.011 120.137 120.200 -0.123 0.000 2.058 455 E HA -0.303 10.613 4.350 10.943 0.000 0.194 455 E C 2.266 178.826 176.600 -0.067 0.000 0.997 455 E CA 1.652 57.997 56.400 -0.091 0.000 0.801 455 E CB -0.137 29.489 29.700 -0.123 0.000 0.746 455 E HN 0.709 nan 8.360 nan 0.000 0.450 456 E N 0.622 120.780 120.200 -0.071 0.000 2.051 456 E HA -0.205 10.711 4.350 10.943 0.000 0.192 456 E C 2.091 178.688 176.600 -0.005 0.000 0.991 456 E CA 0.997 57.377 56.400 -0.035 0.000 0.799 456 E CB -0.074 29.609 29.700 -0.029 0.000 0.748 456 E HN 0.203 nan 8.360 nan 0.000 0.449 457 A N 1.293 124.117 122.820 0.006 0.000 1.908 457 A HA -0.147 10.739 4.320 10.943 0.000 0.218 457 A C 2.408 180.017 177.584 0.040 0.000 1.181 457 A CA 1.989 54.062 52.037 0.060 0.000 0.627 457 A CB -0.841 18.243 19.000 0.139 0.000 0.818 457 A HN 0.436 nan 8.150 nan 0.000 0.445 458 A N -0.724 122.103 122.820 0.011 0.000 1.877 458 A HA -0.239 10.647 4.320 10.943 0.000 0.216 458 A C 2.120 179.697 177.584 -0.011 0.000 1.186 458 A CA 1.775 53.812 52.037 -0.000 0.000 0.620 458 A CB -0.663 18.324 19.000 -0.022 0.000 0.822 458 A HN 0.642 nan 8.150 nan 0.000 0.443 459 Q N -0.679 119.110 119.800 -0.018 0.000 2.135 459 Q HA -0.227 10.679 4.340 10.943 0.000 0.204 459 Q C 2.166 178.158 176.000 -0.013 0.000 0.981 459 Q CA 1.664 57.454 55.803 -0.023 0.000 0.856 459 Q CB -0.206 28.516 28.738 -0.025 0.000 0.902 459 Q HN 0.762 nan 8.270 nan 0.000 0.425 460 Q N 0.093 119.895 119.800 0.003 0.000 2.364 460 Q HA -0.138 10.768 4.340 10.943 0.000 0.207 460 Q C 1.391 177.398 176.000 0.013 0.000 0.970 460 Q CA 0.552 56.363 55.803 0.012 0.000 0.888 460 Q CB 0.211 28.967 28.738 0.029 0.000 0.951 460 Q HN 0.321 nan 8.270 nan 0.000 0.469 461 E N -0.080 120.127 120.200 0.011 0.000 2.418 461 E HA 0.010 10.925 4.350 10.943 0.000 0.197 461 E C 1.024 177.620 176.600 -0.006 0.000 1.026 461 E CA 0.795 57.202 56.400 0.011 0.000 0.862 461 E CB 0.072 29.781 29.700 0.014 0.000 0.799 461 E HN 0.387 nan 8.360 nan 0.000 0.518 462 G N 1.686 110.473 108.800 -0.022 0.000 2.681 462 G HA2 -0.216 10.309 3.960 10.943 0.000 0.220 462 G HA3 -0.216 10.309 3.960 10.943 0.000 0.220 462 G C -2.442 172.410 174.900 -0.080 0.000 1.353 462 G CA -0.687 44.386 45.100 -0.043 0.000 0.872 462 G HN 0.066 nan 8.290 nan 0.000 0.557 463 P HA 0.323 nan 4.420 nan 0.000 0.266 463 P C -0.030 177.140 177.300 -0.216 0.000 1.195 463 P CA 0.722 63.647 63.100 -0.293 0.000 0.768 463 P CB 0.042 31.534 31.700 -0.348 0.000 0.838 464 H N -2.048 116.996 119.070 -0.044 0.000 2.748 464 H HA -0.170 10.951 4.556 10.942 0.000 0.322 464 H C 0.295 175.585 175.328 -0.064 0.000 1.208 464 H CA -0.355 55.658 56.048 -0.059 0.000 1.151 464 H CB -1.816 27.907 29.762 -0.066 0.000 1.505 464 H HN 0.489 nan 8.280 nan 0.000 0.429 465 C N 0.803 120.105 119.300 0.004 0.000 2.596 465 C HA 0.478 11.504 4.460 10.943 0.000 0.414 465 C C 1.581 176.561 174.990 -0.018 0.000 1.396 465 C CA 0.230 59.239 59.018 -0.014 0.000 1.698 465 C CB -0.816 26.902 27.740 -0.037 0.000 2.572 465 C HN 0.708 nan 8.230 nan 0.000 0.604 466 A N 7.472 130.285 122.820 -0.012 0.000 2.327 466 A HA 0.562 11.447 4.320 10.943 0.000 0.255 466 A C -2.279 175.300 177.584 -0.008 0.000 1.099 466 A CA -0.859 51.172 52.037 -0.010 0.000 0.801 466 A CB -0.366 18.646 19.000 0.020 0.000 1.062 466 A HN 0.793 nan 8.150 nan 0.000 0.496 467 P HA 0.214 nan 4.420 nan 0.000 0.268 467 P C -0.853 176.465 177.300 0.031 0.000 1.205 467 P CA 0.394 63.506 63.100 0.020 0.000 0.771 467 P CB 0.275 32.035 31.700 0.100 0.000 0.858 468 I N 3.950 124.535 120.570 0.026 0.000 2.325 468 I HA 0.230 10.966 4.170 10.943 0.000 0.291 468 I C 0.611 176.823 176.117 0.158 0.000 1.019 468 I CA -0.484 60.873 61.300 0.095 0.000 1.302 468 I CB 0.422 38.496 38.000 0.122 0.000 1.401 468 I HN 0.161 nan 8.210 nan 0.000 0.485 469 I N 7.113 127.752 120.570 0.114 0.000 2.441 469 I HA 0.209 10.945 4.170 10.943 0.000 0.287 469 I C -0.369 175.811 176.117 0.105 0.000 1.049 469 I CA -0.292 61.073 61.300 0.109 0.000 1.381 469 I CB 1.022 39.066 38.000 0.073 0.000 1.409 469 I HN 0.226 nan 8.210 nan 0.000 0.523 470 V N 6.052 126.021 119.914 0.092 0.000 2.531 470 V HA 0.454 11.140 4.120 10.943 0.000 0.301 470 V C -0.747 175.370 176.094 0.038 0.000 1.034 470 V CA -0.669 61.612 62.300 -0.033 0.000 0.865 470 V CB 1.560 33.355 31.823 -0.046 0.000 0.995 470 V HN 0.899 nan 8.190 nan 0.000 0.424 471 H N 1.657 120.688 119.070 -0.065 0.000 2.980 471 H HA 0.933 12.058 4.556 10.948 0.000 0.367 471 H C -0.535 174.753 175.328 -0.066 0.000 1.206 471 H CA -0.312 55.704 56.048 -0.052 0.000 1.126 471 H CB 2.134 31.867 29.762 -0.048 0.000 1.838 471 H HN 0.701 nan 8.280 nan 0.000 0.552 472 S N 0.621 116.397 115.700 0.127 0.000 2.705 472 S HA 0.334 11.370 4.470 10.943 0.000 0.280 472 S C 0.825 175.504 174.600 0.132 0.000 1.174 472 S CA -0.306 57.944 58.200 0.083 0.000 0.823 472 S CB 1.166 64.328 63.200 -0.064 0.000 1.162 472 S HN 0.754 nan 8.310 nan 0.000 0.487 473 S N 0.591 116.361 115.700 0.117 0.000 2.389 473 S HA -0.212 10.823 4.470 10.943 0.000 0.229 473 S C 1.891 176.626 174.600 0.225 0.000 1.048 473 S CA 2.290 60.584 58.200 0.158 0.000 1.117 473 S CB -1.232 62.086 63.200 0.197 0.000 1.020 473 S HN 1.219 nan 8.310 nan 0.000 0.430 474 A N -0.772 122.191 122.820 0.238 0.000 2.132 474 A HA 0.479 11.365 4.320 10.943 0.000 0.213 474 A C 1.724 179.389 177.584 0.134 0.000 1.154 474 A CA 1.096 53.286 52.037 0.254 0.000 0.753 474 A CB -0.878 18.158 19.000 0.061 0.000 0.826 474 A HN 1.578 nan 8.150 nan 0.000 0.469 475 G N -0.266 108.586 108.800 0.087 0.000 2.176 475 G HA2 -0.285 10.240 3.960 10.943 0.000 0.252 475 G HA3 -0.285 10.240 3.960 10.943 0.000 0.252 475 G C 0.638 175.570 174.900 0.053 0.000 1.024 475 G CA 0.880 46.017 45.100 0.063 0.000 0.755 475 G HN 1.313 nan 8.290 nan 0.000 0.507 476 I N -4.813 115.786 120.570 0.048 0.000 4.399 476 I HA 0.460 11.195 4.170 10.943 0.000 0.301 476 I C 2.008 178.146 176.117 0.035 0.000 1.198 476 I CA 0.825 62.160 61.300 0.057 0.000 1.315 476 I CB -0.428 37.641 38.000 0.114 0.000 1.452 476 I HN 0.049 nan 8.210 nan 0.000 0.457 477 G N 1.812 110.619 108.800 0.011 0.000 2.551 477 G HA2 -0.041 10.485 3.960 10.943 0.000 0.214 477 G HA3 -0.041 10.485 3.960 10.943 0.000 0.214 477 G C 1.662 176.525 174.900 -0.063 0.000 1.250 477 G CA 0.573 45.676 45.100 0.006 0.000 0.825 477 G HN 0.225 nan 8.290 nan 0.000 0.549 478 R N -0.198 120.151 120.500 -0.252 0.000 2.092 478 R HA 0.010 10.915 4.340 10.943 0.000 0.231 478 R C 2.839 178.972 176.300 -0.277 0.000 1.119 478 R CA 1.518 57.274 56.100 -0.575 0.000 0.970 478 R CB -0.638 29.026 30.300 -1.061 0.000 0.864 478 R HN 0.284 nan 8.270 nan 0.000 0.440 479 T N 0.083 114.547 114.554 -0.150 0.000 2.684 479 T HA -0.144 10.772 4.350 10.943 0.000 0.267 479 T C 1.940 176.645 174.700 0.009 0.000 1.036 479 T CA 1.639 63.707 62.100 -0.052 0.000 1.148 479 T CB -0.573 68.280 68.868 -0.025 0.000 0.863 479 T HN 0.558 nan 8.240 nan 0.000 0.436 480 G N -0.153 108.655 108.800 0.012 0.000 2.440 480 G HA2 -0.259 10.266 3.960 10.943 0.000 0.218 480 G HA3 -0.259 10.266 3.960 10.943 0.000 0.218 480 G C 1.981 176.914 174.900 0.055 0.000 1.154 480 G CA 1.005 46.126 45.100 0.035 0.000 0.767 480 G HN 0.558 nan 8.290 nan 0.000 0.552 481 C N -0.330 119.033 119.300 0.105 0.000 2.432 481 C HA -0.005 11.020 4.460 10.943 0.000 0.277 481 C C 2.469 177.530 174.990 0.118 0.000 1.249 481 C CA 1.051 60.182 59.018 0.188 0.000 1.725 481 C CB -1.135 26.866 27.740 0.436 0.000 2.028 481 C HN 0.472 nan 8.230 nan 0.000 0.477 482 F N 1.228 121.168 119.950 -0.017 0.000 2.095 482 F HA -0.088 11.007 4.527 10.946 0.000 0.298 482 F C 1.986 177.673 175.800 -0.188 0.000 1.104 482 F CA 2.015 59.958 58.000 -0.096 0.000 1.232 482 F CB -0.413 38.501 39.000 -0.142 0.000 0.987 482 F HN 0.194 nan 8.300 nan 0.000 0.475 483 I N 0.024 120.487 120.570 -0.179 0.000 2.233 483 I HA -0.244 10.491 4.170 10.943 0.000 0.243 483 I C 2.714 178.617 176.117 -0.358 0.000 1.093 483 I CA 1.027 62.047 61.300 -0.466 0.000 1.380 483 I CB -1.003 36.700 38.000 -0.495 0.000 1.067 483 I HN 0.240 nan 8.210 nan 0.000 0.413 484 A N 0.708 123.415 122.820 -0.189 0.000 1.892 484 A HA -0.245 10.640 4.320 10.943 0.000 0.218 484 A C 2.387 179.863 177.584 -0.181 0.000 1.188 484 A CA 2.709 54.672 52.037 -0.122 0.000 0.631 484 A CB -1.219 17.755 19.000 -0.042 0.000 0.822 484 A HN 0.396 nan 8.150 nan 0.000 0.447 485 T N -0.612 113.796 114.554 -0.244 0.000 2.746 485 T HA -0.149 10.767 4.350 10.943 0.000 0.267 485 T C 2.272 176.760 174.700 -0.354 0.000 1.039 485 T CA 1.705 63.625 62.100 -0.299 0.000 1.142 485 T CB -0.407 68.264 68.868 -0.328 0.000 0.866 485 T HN 0.546 nan 8.240 nan 0.000 0.444 486 S N 0.680 116.095 115.700 -0.475 0.000 2.353 486 S HA -0.085 10.951 4.470 10.943 0.000 0.222 486 S C 2.052 176.545 174.600 -0.179 0.000 1.035 486 S CA 1.117 59.077 58.200 -0.401 0.000 1.025 486 S CB -0.539 62.384 63.200 -0.462 0.000 0.902 486 S HN 0.456 nan 8.310 nan 0.000 0.440 487 I N 0.860 121.372 120.570 -0.098 0.000 2.163 487 I HA -0.231 10.505 4.170 10.943 0.000 0.243 487 I C 2.518 178.621 176.117 -0.024 0.000 1.085 487 I CA 1.151 62.470 61.300 0.032 0.000 1.347 487 I CB -0.496 37.556 38.000 0.087 0.000 1.044 487 I HN 0.418 nan 8.210 nan 0.000 0.408 488 C N -0.144 119.111 119.300 -0.076 0.000 2.432 488 C HA -0.136 10.890 4.460 10.943 0.000 0.280 488 C C 3.097 178.033 174.990 -0.089 0.000 1.353 488 C CA 0.221 59.192 59.018 -0.078 0.000 1.766 488 C CB -1.210 26.463 27.740 -0.112 0.000 1.924 488 C HN 0.635 nan 8.230 nan 0.000 0.509 489 C N -0.090 119.131 119.300 -0.131 0.000 2.429 489 C HA -0.135 10.890 4.460 10.943 0.000 0.277 489 C C 2.828 177.775 174.990 -0.072 0.000 1.262 489 C CA 1.602 60.568 59.018 -0.086 0.000 1.733 489 C CB -1.298 26.246 27.740 -0.327 0.000 2.010 489 C HN 0.664 nan 8.230 nan 0.000 0.483 490 Q N 1.005 120.683 119.800 -0.204 0.000 2.084 490 Q HA -0.207 10.698 4.340 10.943 0.000 0.202 490 Q C 2.147 177.819 176.000 -0.546 0.000 0.978 490 Q CA 1.903 57.487 55.803 -0.364 0.000 0.844 490 Q CB -0.599 27.860 28.738 -0.466 0.000 0.898 490 Q HN 0.738 nan 8.270 nan 0.000 0.426 491 Q N -0.813 118.679 119.800 -0.514 0.000 2.061 491 Q HA -0.188 10.717 4.340 10.943 0.000 0.204 491 Q C 1.925 177.838 176.000 -0.145 0.000 0.984 491 Q CA 1.615 57.229 55.803 -0.315 0.000 0.846 491 Q CB -0.260 28.482 28.738 0.007 0.000 0.902 491 Q HN 0.463 nan 8.270 nan 0.000 0.421 492 L N 0.888 122.056 121.223 -0.092 0.000 2.017 492 L HA -0.175 10.731 4.340 10.943 0.000 0.208 492 L C 2.229 179.048 176.870 -0.085 0.000 1.073 492 L CA 1.811 56.612 54.840 -0.064 0.000 0.745 492 L CB -0.387 41.660 42.059 -0.020 0.000 0.894 492 L HN 0.132 nan 8.230 nan 0.000 0.432 493 R N -1.115 119.340 120.500 -0.075 0.000 2.092 493 R HA -0.183 10.723 4.340 10.943 0.000 0.231 493 R C 2.263 178.511 176.300 -0.086 0.000 1.119 493 R CA 1.684 57.737 56.100 -0.078 0.000 0.970 493 R CB -0.250 30.024 30.300 -0.043 0.000 0.864 493 R HN 0.566 nan 8.270 nan 0.000 0.440 494 Q N 0.389 120.117 119.800 -0.119 0.000 2.204 494 Q HA -0.072 10.833 4.340 10.943 0.000 0.198 494 Q C 1.033 177.018 176.000 -0.024 0.000 0.946 494 Q CA 1.102 56.858 55.803 -0.078 0.000 0.859 494 Q CB 0.537 29.203 28.738 -0.120 0.000 0.946 494 Q HN 0.314 nan 8.270 nan 0.000 0.474 495 E N -1.565 118.622 120.200 -0.023 0.000 2.465 495 E HA 0.182 11.097 4.350 10.943 0.000 0.209 495 E C 0.540 177.132 176.600 -0.014 0.000 0.951 495 E CA 0.346 56.751 56.400 0.008 0.000 0.997 495 E CB 1.116 30.846 29.700 0.051 0.000 1.025 495 E HN 0.489 nan 8.360 nan 0.000 0.500 496 G N 1.880 110.657 108.800 -0.039 0.000 2.155 496 G HA2 -0.284 10.242 3.960 10.943 0.000 0.257 496 G HA3 -0.284 10.242 3.960 10.943 0.000 0.257 496 G C 0.301 175.171 174.900 -0.049 0.000 0.983 496 G CA 0.636 45.706 45.100 -0.051 0.000 0.676 496 G HN 0.358 nan 8.290 nan 0.000 0.528 497 V N -3.280 116.611 119.914 -0.038 0.000 3.160 497 V HA 0.951 11.637 4.120 10.943 0.000 0.310 497 V C 0.135 176.208 176.094 -0.034 0.000 1.181 497 V CA -0.584 61.694 62.300 -0.037 0.000 1.047 497 V CB 2.129 33.943 31.823 -0.015 0.000 1.068 497 V HN 1.677 nan 8.190 nan 0.000 0.441 498 V N -1.291 118.597 119.914 -0.044 0.000 2.789 498 V HA 0.805 11.491 4.120 10.943 0.000 0.311 498 V C -1.192 174.882 176.094 -0.033 0.000 1.073 498 V CA -0.228 62.045 62.300 -0.044 0.000 0.921 498 V CB 1.850 33.619 31.823 -0.090 0.000 1.009 498 V HN 1.040 nan 8.190 nan 0.000 0.426 499 D N 2.918 123.311 120.400 -0.011 0.000 2.434 499 D HA 0.464 11.670 4.640 10.943 0.000 0.275 499 D C 0.848 177.147 176.300 -0.001 0.000 1.172 499 D CA -0.302 53.702 54.000 0.008 0.000 0.916 499 D CB 0.987 41.807 40.800 0.033 0.000 1.041 499 D HN 0.604 nan 8.370 nan 0.000 0.501 500 I N 1.531 122.064 120.570 -0.062 0.000 2.394 500 I HA -0.201 10.535 4.170 10.943 0.000 0.251 500 I C 2.107 178.277 176.117 0.089 0.000 1.136 500 I CA 0.425 61.663 61.300 -0.103 0.000 1.425 500 I CB 0.051 37.779 38.000 -0.454 0.000 1.079 500 I HN 0.326 nan 8.210 nan 0.000 0.425 501 L N 1.254 122.573 121.223 0.160 0.000 2.017 501 L HA -0.217 10.689 4.340 10.943 0.000 0.208 501 L C 2.432 179.401 176.870 0.165 0.000 1.073 501 L CA 1.957 56.944 54.840 0.244 0.000 0.745 501 L CB -0.738 41.449 42.059 0.213 0.000 0.894 501 L HN 0.094 nan 8.230 nan 0.000 0.432 502 K N -1.533 118.933 120.400 0.110 0.000 2.057 502 K HA -0.150 10.736 4.320 10.943 0.000 0.207 502 K C 1.865 178.515 176.600 0.084 0.000 1.049 502 K CA 1.791 58.128 56.287 0.084 0.000 0.931 502 K CB -0.160 32.371 32.500 0.052 0.000 0.714 502 K HN 0.408 nan 8.250 nan 0.000 0.440 503 T N 0.371 114.973 114.554 0.081 0.000 2.684 503 T HA -0.128 10.788 4.350 10.943 0.000 0.267 503 T C 1.745 176.505 174.700 0.101 0.000 1.036 503 T CA 1.958 64.103 62.100 0.076 0.000 1.148 503 T CB -0.444 68.454 68.868 0.050 0.000 0.863 503 T HN 0.360 nan 8.240 nan 0.000 0.436 504 T N 1.350 115.991 114.554 0.146 0.000 2.708 504 T HA -0.141 10.775 4.350 10.943 0.000 0.266 504 T C 2.334 177.129 174.700 0.158 0.000 1.037 504 T CA 1.255 63.461 62.100 0.177 0.000 1.146 504 T CB -0.814 68.232 68.868 0.297 0.000 0.865 504 T HN 0.439 nan 8.240 nan 0.000 0.435 505 C N 1.181 120.588 119.300 0.179 0.000 2.398 505 C HA -0.124 10.901 4.460 10.943 0.000 0.276 505 C C 2.907 178.012 174.990 0.192 0.000 1.222 505 C CA 0.858 60.038 59.018 0.271 0.000 1.746 505 C CB -1.152 26.731 27.740 0.238 0.000 2.039 505 C HN 0.614 nan 8.230 nan 0.000 0.470 506 Q N 0.062 119.922 119.800 0.100 0.000 2.096 506 Q HA -0.172 10.733 4.340 10.943 0.000 0.204 506 Q C 2.183 178.245 176.000 0.104 0.000 0.982 506 Q CA 1.483 57.324 55.803 0.064 0.000 0.850 506 Q CB -0.160 28.608 28.738 0.049 0.000 0.901 506 Q HN 0.681 nan 8.270 nan 0.000 0.422 507 L N 0.094 121.384 121.223 0.111 0.000 2.046 507 L HA -0.200 10.706 4.340 10.943 0.000 0.208 507 L C 2.684 179.626 176.870 0.119 0.000 1.077 507 L CA 0.998 55.900 54.840 0.103 0.000 0.747 507 L CB -0.450 41.656 42.059 0.078 0.000 0.896 507 L HN 0.178 nan 8.230 nan 0.000 0.432 508 R N 0.013 120.601 120.500 0.147 0.000 2.096 508 R HA -0.126 10.780 4.340 10.943 0.000 0.235 508 R C 2.171 178.626 176.300 0.257 0.000 1.127 508 R CA 0.951 57.142 56.100 0.151 0.000 0.968 508 R CB -0.479 29.913 30.300 0.153 0.000 0.861 508 R HN 0.526 nan 8.270 nan 0.000 0.440 509 Q N 0.495 120.472 119.800 0.296 0.000 2.170 509 Q HA -0.136 10.770 4.340 10.943 0.000 0.203 509 Q C 1.194 177.444 176.000 0.416 0.000 0.976 509 Q CA 1.182 57.174 55.803 0.315 0.000 0.858 509 Q CB -0.025 28.757 28.738 0.073 0.000 0.907 509 Q HN 0.357 nan 8.270 nan 0.000 0.433 510 D N -0.102 120.470 120.400 0.286 0.000 2.183 510 D HA 0.013 11.219 4.640 10.943 0.000 0.205 510 D C 0.564 176.971 176.300 0.177 0.000 0.962 510 D CA 0.616 54.770 54.000 0.256 0.000 0.849 510 D CB 0.377 41.281 40.800 0.172 0.000 0.978 510 D HN 0.006 nan 8.370 nan 0.000 0.488 511 R N 0.117 120.695 120.500 0.129 0.000 2.518 511 R HA 0.423 11.329 4.340 10.943 0.000 0.287 511 R C -0.404 175.909 176.300 0.021 0.000 1.135 511 R CA -0.413 55.735 56.100 0.079 0.000 0.967 511 R CB 1.302 31.642 30.300 0.066 0.000 1.212 511 R HN -0.023 nan 8.270 nan 0.000 0.422 512 G N 1.064 109.854 108.800 -0.016 0.000 2.353 512 G HA2 0.345 10.871 3.960 10.943 0.000 0.239 512 G HA3 0.345 10.871 3.960 10.943 0.000 0.239 512 G C 1.021 175.691 174.900 -0.383 0.000 1.295 512 G CA 0.673 45.628 45.100 -0.242 0.000 0.884 512 G HN 1.109 nan 8.290 nan 0.000 0.537 513 G N 1.417 109.806 108.800 -0.685 0.000 2.195 513 G HA2 -0.268 10.258 3.960 10.943 0.000 0.246 513 G HA3 -0.268 10.258 3.960 10.943 0.000 0.246 513 G C 0.702 175.538 174.900 -0.107 0.000 0.984 513 G CA 0.294 45.098 45.100 -0.494 0.000 0.633 513 G HN 0.679 nan 8.290 nan 0.000 0.525 514 M N 0.900 120.463 119.600 -0.062 0.000 2.338 514 M HA 0.269 11.315 4.480 10.943 0.000 0.360 514 M C 1.330 177.673 176.300 0.071 0.000 1.547 514 M CA 0.829 56.143 55.300 0.023 0.000 1.001 514 M CB -0.916 31.704 32.600 0.033 0.000 2.008 514 M HN 0.628 nan 8.290 nan 0.000 0.464 515 I N 2.968 123.607 120.570 0.115 0.000 7.815 515 I HA -0.281 10.454 4.170 10.943 0.000 0.126 515 I C 0.963 177.233 176.117 0.255 0.000 1.845 515 I CA -0.009 61.409 61.300 0.197 0.000 2.040 515 I CB -0.512 37.666 38.000 0.297 0.000 3.716 515 I HN 0.706 nan 8.210 nan 0.000 0.170 516 Q N 2.671 122.593 119.800 0.203 0.000 2.204 516 Q HA 0.045 10.951 4.340 10.943 0.000 0.198 516 Q C 1.153 177.334 176.000 0.302 0.000 0.946 516 Q CA 1.975 57.911 55.803 0.222 0.000 0.859 516 Q CB 0.425 29.252 28.738 0.149 0.000 0.946 516 Q HN 0.877 nan 8.270 nan 0.000 0.474 517 T N -3.301 111.348 114.554 0.159 0.000 2.924 517 T HA 0.240 11.155 4.350 10.943 0.000 0.291 517 T C 1.383 175.787 174.700 -0.494 0.000 1.045 517 T CA -0.375 61.748 62.100 0.039 0.000 1.015 517 T CB 1.405 70.320 68.868 0.078 0.000 1.103 517 T HN 0.266 nan 8.240 nan 0.000 0.496 518 C N 0.209 119.208 119.300 -0.502 0.000 2.446 518 C HA 0.115 11.140 4.460 10.943 0.000 0.279 518 C C 2.171 176.998 174.990 -0.271 0.000 1.366 518 C CA 0.502 59.086 59.018 -0.724 0.000 1.763 518 C CB -1.588 26.004 27.740 -0.247 0.000 1.929 518 C HN 0.954 nan 8.230 nan 0.000 0.509 519 E N 1.202 121.345 120.200 -0.095 0.000 2.077 519 E HA -0.161 10.754 4.350 10.943 0.000 0.193 519 E C 2.400 179.028 176.600 0.046 0.000 0.989 519 E CA 1.456 57.856 56.400 -0.000 0.000 0.800 519 E CB -0.412 29.307 29.700 0.032 0.000 0.746 519 E HN 0.736 nan 8.360 nan 0.000 0.452 520 Q N -0.941 118.890 119.800 0.052 0.000 2.079 520 Q HA -0.178 10.727 4.340 10.943 0.000 0.200 520 Q C 1.846 177.951 176.000 0.176 0.000 0.974 520 Q CA 1.303 57.223 55.803 0.195 0.000 0.840 520 Q CB -0.239 28.623 28.738 0.206 0.000 0.898 520 Q HN 0.334 nan 8.270 nan 0.000 0.430 521 Y N 1.557 121.732 120.300 -0.208 0.000 2.128 521 Y HA -0.315 10.801 4.550 10.942 0.000 0.284 521 Y C 2.441 178.352 175.900 0.019 0.000 1.154 521 Y CA 2.103 60.096 58.100 -0.178 0.000 1.149 521 Y CB -0.212 37.884 38.460 -0.606 0.000 0.976 521 Y HN 0.120 nan 8.280 nan 0.000 0.505 522 Q N -1.138 118.641 119.800 -0.035 0.000 2.124 522 Q HA -0.242 10.664 4.340 10.943 0.000 0.202 522 Q C 2.175 178.091 176.000 -0.140 0.000 0.977 522 Q CA 1.873 57.572 55.803 -0.173 0.000 0.850 522 Q CB -0.557 28.079 28.738 -0.170 0.000 0.901 522 Q HN 0.492 nan 8.270 nan 0.000 0.429 523 F N 0.288 120.180 119.950 -0.096 0.000 2.126 523 F HA -0.203 10.889 4.527 10.942 0.000 0.299 523 F C 1.945 177.744 175.800 -0.001 0.000 1.096 523 F CA 1.201 59.209 58.000 0.013 0.000 1.255 523 F CB -0.518 38.512 39.000 0.049 0.000 0.997 523 F HN -0.073 nan 8.300 nan 0.000 0.479 524 V N -0.107 119.795 119.914 -0.019 0.000 2.332 524 V HA -0.356 10.329 4.120 10.943 0.000 0.248 524 V C 2.304 178.242 176.094 -0.259 0.000 1.055 524 V CA 2.452 64.640 62.300 -0.186 0.000 1.038 524 V CB -1.055 30.666 31.823 -0.171 0.000 0.651 524 V HN 0.358 nan 8.190 nan 0.000 0.450 525 H N -1.038 117.859 119.070 -0.290 0.000 2.353 525 H HA -0.118 11.004 4.556 10.943 0.000 0.300 525 H C 2.426 177.672 175.328 -0.137 0.000 1.090 525 H CA 1.861 57.759 56.048 -0.250 0.000 1.327 525 H CB -0.314 29.262 29.762 -0.310 0.000 1.383 525 H HN 0.464 nan 8.280 nan 0.000 0.508 526 H N -0.289 118.791 119.070 0.016 0.000 2.319 526 H HA -0.114 11.008 4.556 10.942 0.000 0.299 526 H C 2.502 177.760 175.328 -0.117 0.000 1.092 526 H CA 1.486 57.518 56.048 -0.027 0.000 1.302 526 H CB -0.604 29.158 29.762 -0.000 0.000 1.373 526 H HN 0.185 nan 8.280 nan 0.000 0.497 527 V N 0.881 120.707 119.914 -0.147 0.000 2.295 527 V HA -0.250 10.435 4.120 10.943 0.000 0.246 527 V C 2.572 178.617 176.094 -0.082 0.000 1.049 527 V CA 1.527 63.698 62.300 -0.215 0.000 1.024 527 V CB -0.386 31.197 31.823 -0.399 0.000 0.648 527 V HN 0.280 nan 8.190 nan 0.000 0.447 528 M N -0.228 119.319 119.600 -0.089 0.000 2.175 528 M HA -0.098 10.947 4.480 10.943 0.000 0.264 528 M C 2.503 178.834 176.300 0.051 0.000 1.063 528 M CA 1.912 57.195 55.300 -0.028 0.000 1.119 528 M CB -1.708 30.818 32.600 -0.124 0.000 1.377 528 M HN 0.459 nan 8.290 nan 0.000 0.415 529 S N 0.831 116.580 115.700 0.082 0.000 2.359 529 S HA -0.149 10.887 4.470 10.943 0.000 0.224 529 S C 1.932 176.662 174.600 0.216 0.000 1.035 529 S CA 1.276 59.613 58.200 0.228 0.000 1.018 529 S CB -0.303 63.089 63.200 0.320 0.000 0.876 529 S HN 0.374 nan 8.310 nan 0.000 0.448 530 L N 0.690 121.987 121.223 0.123 0.000 2.017 530 L HA -0.027 10.879 4.340 10.943 0.000 0.208 530 L C 2.106 179.052 176.870 0.127 0.000 1.073 530 L CA 2.146 57.038 54.840 0.086 0.000 0.745 530 L CB -1.295 40.792 42.059 0.047 0.000 0.894 530 L HN 0.510 nan 8.230 nan 0.000 0.432 531 Y N 0.415 120.705 120.300 -0.016 0.000 2.224 531 Y HA -0.218 10.898 4.550 10.944 0.000 0.289 531 Y C 2.619 178.516 175.900 -0.006 0.000 1.146 531 Y CA 1.964 60.047 58.100 -0.030 0.000 1.182 531 Y CB -0.353 38.066 38.460 -0.069 0.000 0.983 531 Y HN 0.395 nan 8.280 nan 0.000 0.524 532 E N 0.794 120.971 120.200 -0.038 0.000 2.077 532 E HA -0.216 10.700 4.350 10.943 0.000 0.193 532 E C 1.986 178.567 176.600 -0.032 0.000 0.989 532 E CA 1.518 57.865 56.400 -0.089 0.000 0.800 532 E CB -0.067 29.639 29.700 0.010 0.000 0.746 532 E HN 0.534 nan 8.360 nan 0.000 0.452 533 K N 0.099 120.530 120.400 0.052 0.000 2.057 533 K HA -0.155 10.730 4.320 10.943 0.000 0.207 533 K C 2.474 179.050 176.600 -0.038 0.000 1.049 533 K CA 1.469 57.754 56.287 -0.003 0.000 0.931 533 K CB -0.127 32.348 32.500 -0.041 0.000 0.714 533 K HN 0.191 nan 8.250 nan 0.000 0.440 534 Q N 0.696 120.474 119.800 -0.037 0.000 2.061 534 Q HA -0.137 10.769 4.340 10.943 0.000 0.204 534 Q C 2.229 178.169 176.000 -0.100 0.000 0.984 534 Q CA 1.284 57.066 55.803 -0.034 0.000 0.846 534 Q CB -0.162 28.606 28.738 0.050 0.000 0.902 534 Q HN 0.303 nan 8.270 nan 0.000 0.421 535 L N 1.057 122.138 121.223 -0.237 0.000 2.131 535 L HA -0.103 10.802 4.340 10.943 0.000 0.210 535 L C 1.699 178.483 176.870 -0.143 0.000 1.092 535 L CA 0.285 54.970 54.840 -0.257 0.000 0.759 535 L CB -0.374 41.419 42.059 -0.444 0.000 0.903 535 L HN 0.194 nan 8.230 nan 0.000 0.435 536 S N 0.000 115.636 115.700 -0.106 0.000 2.498 536 S HA 0.000 11.036 4.470 10.943 0.000 0.327 536 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 536 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 536 S HN 0.000 nan 8.310 nan 0.000 0.517