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 3pj2_1_A DATA FIRST_RESID 391 DATA SEQUENCE GYGSWEIDPK DLTFLKELGT XXXGVVKYGK WRGQYDVAIK MIKEGSMSED DATA SEQUENCE EFIEEAKVMM NLSHEKLVQL YGVCTKQRPI FIITEYMANG CLLNYLREMR DATA SEQUENCE HRFQTQQLLE MCKDVCEAME YLESKQFLHR DLAARNCLVN DQGVVKVSDF DATA SEQUENCE XXXXXXXXXX XXXXXXXXFP VRWSPPEVLM YSKFSSKSDI WAFGVLMWEI DATA SEQUENCE YSLGKMPYER FTNSETAEHI AQGLRLYRPH LASEKVYTIM YSCWHEKADE DATA SEQUENCE RPTFKILLSN ILDVMDEES 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 391 G HA2 0.000 nan 3.960 nan 0.000 0.244 391 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 391 G C 0.000 174.785 174.900 -0.191 0.000 0.946 391 G CA 0.000 45.023 45.100 -0.128 0.000 0.502 392 Y N 1.848 122.228 120.300 0.132 0.000 2.583 392 Y HA 0.383 4.933 4.550 0.001 0.000 0.294 392 Y C 1.944 177.992 175.900 0.246 0.000 1.170 392 Y CA 0.692 58.903 58.100 0.185 0.000 1.265 392 Y CB 0.397 38.975 38.460 0.196 0.000 1.119 392 Y HN 1.303 nan 8.280 nan 0.000 0.522 393 G N 0.915 109.855 108.800 0.233 0.000 2.583 393 G HA2 -0.434 3.527 3.960 0.002 0.000 0.292 393 G HA3 -0.434 3.527 3.960 0.002 0.000 0.292 393 G C 1.361 176.329 174.900 0.115 0.000 1.203 393 G CA 0.682 45.871 45.100 0.149 0.000 0.987 393 G HN 0.575 nan 8.290 nan 0.000 0.554 394 S N -0.558 115.132 115.700 -0.016 0.000 2.555 394 S HA -0.001 4.470 4.470 0.002 0.000 0.230 394 S C 1.672 176.168 174.600 -0.174 0.000 0.978 394 S CA 1.589 59.706 58.200 -0.139 0.000 0.934 394 S CB -0.360 62.677 63.200 -0.272 0.000 0.766 394 S HN 0.629 nan 8.310 nan 0.000 0.533 395 W N 1.678 123.017 121.300 0.066 0.000 2.678 395 W HA 0.290 4.952 4.660 0.003 0.000 0.256 395 W C 0.887 177.453 176.519 0.078 0.000 1.280 395 W CA -0.443 56.933 57.345 0.053 0.000 1.345 395 W CB 0.040 29.535 29.460 0.058 0.000 1.118 395 W HN 0.149 nan 8.180 nan 0.000 0.629 396 E N 1.329 121.716 120.200 0.311 0.000 2.328 396 E HA 0.096 4.447 4.350 0.002 0.000 0.265 396 E C -0.252 176.478 176.600 0.217 0.000 1.057 396 E CA 0.342 56.899 56.400 0.262 0.000 0.916 396 E CB 0.433 30.276 29.700 0.237 0.000 0.993 396 E HN 0.122 nan 8.360 nan 0.000 0.446 397 I N 2.582 123.297 120.570 0.242 0.000 2.392 397 I HA 0.054 4.226 4.170 0.002 0.000 0.295 397 I C 0.522 176.812 176.117 0.287 0.000 0.985 397 I CA -0.776 60.703 61.300 0.297 0.000 1.221 397 I CB 1.363 39.562 38.000 0.330 0.000 1.366 397 I HN 0.228 nan 8.210 nan 0.000 0.467 398 D N 8.997 129.570 120.400 0.289 0.000 2.358 398 D HA 0.094 4.735 4.640 0.002 0.000 0.258 398 D C -1.468 174.962 176.300 0.217 0.000 1.223 398 D CA -1.935 52.187 54.000 0.203 0.000 0.886 398 D CB 1.437 42.320 40.800 0.138 0.000 1.120 398 D HN 0.242 nan 8.370 nan 0.000 0.482 399 P HA -0.148 nan 4.420 nan 0.000 0.221 399 P C 0.839 178.253 177.300 0.190 0.000 1.145 399 P CA 0.901 64.177 63.100 0.293 0.000 0.795 399 P CB 0.365 32.264 31.700 0.332 0.000 0.775 400 K N -0.200 120.266 120.400 0.109 0.000 2.209 400 K HA -0.114 4.207 4.320 0.002 0.000 0.204 400 K C 1.313 177.882 176.600 -0.052 0.000 1.048 400 K CA 1.077 57.388 56.287 0.039 0.000 0.940 400 K CB -0.357 32.152 32.500 0.016 0.000 0.729 400 K HN 0.153 nan 8.250 nan 0.000 0.451 401 D N 0.575 120.905 120.400 -0.116 0.000 2.349 401 D HA 0.030 4.671 4.640 0.002 0.000 0.224 401 D C 0.224 176.306 176.300 -0.363 0.000 1.029 401 D CA 0.546 54.322 54.000 -0.375 0.000 0.879 401 D CB 0.158 40.526 40.800 -0.720 0.000 0.906 401 D HN 0.130 nan 8.370 nan 0.000 0.528 402 L N 0.287 121.410 121.223 -0.166 0.000 2.325 402 L HA 0.331 4.673 4.340 0.002 0.000 0.279 402 L C 0.213 176.917 176.870 -0.277 0.000 1.054 402 L CA -0.213 54.482 54.840 -0.241 0.000 0.804 402 L CB 1.832 43.702 42.059 -0.315 0.000 1.200 402 L HN -0.314 nan 8.230 nan 0.000 0.436 403 T N 1.964 116.297 114.554 -0.369 0.000 2.812 403 T HA 0.520 4.871 4.350 0.002 0.000 0.282 403 T C -0.585 173.870 174.700 -0.408 0.000 0.990 403 T CA -0.391 61.554 62.100 -0.258 0.000 0.960 403 T CB 0.745 69.506 68.868 -0.179 0.000 0.948 403 T HN 0.073 nan 8.240 nan 0.000 0.438 404 F N 2.539 122.400 119.950 -0.148 0.000 2.404 404 F HA 0.484 5.014 4.527 0.005 0.000 0.345 404 F C 0.993 176.710 175.800 -0.139 0.000 1.110 404 F CA -0.699 57.203 58.000 -0.163 0.000 1.130 404 F CB 0.971 39.895 39.000 -0.127 0.000 1.129 404 F HN 0.422 nan 8.300 nan 0.000 0.500 405 L N 1.222 122.438 121.223 -0.013 0.000 2.638 405 L HA 0.330 4.671 4.340 0.002 0.000 0.195 405 L C -0.156 176.777 176.870 0.104 0.000 1.065 405 L CA 0.092 54.938 54.840 0.009 0.000 0.859 405 L CB 0.354 42.363 42.059 -0.083 0.000 1.269 405 L HN 0.391 nan 8.230 nan 0.000 0.484 406 K N 0.445 120.939 120.400 0.156 0.000 2.502 406 K HA 0.324 4.645 4.320 0.002 0.000 0.257 406 K C -1.164 175.531 176.600 0.158 0.000 0.938 406 K CA -0.586 55.802 56.287 0.169 0.000 0.819 406 K CB 2.979 35.604 32.500 0.208 0.000 1.333 406 K HN -0.117 nan 8.250 nan 0.000 0.434 407 E N 2.447 122.718 120.200 0.119 0.000 2.283 407 E HA 0.149 4.500 4.350 0.002 0.000 0.278 407 E C -0.085 176.584 176.600 0.115 0.000 1.027 407 E CA -0.095 56.370 56.400 0.107 0.000 0.843 407 E CB 0.682 30.427 29.700 0.074 0.000 1.062 407 E HN 0.493 nan 8.360 nan 0.000 0.401 408 L N 2.680 123.976 121.223 0.122 0.000 2.500 408 L HA 0.435 4.776 4.340 0.002 0.000 0.219 408 L C 0.902 177.826 176.870 0.089 0.000 1.057 408 L CA 0.257 55.171 54.840 0.123 0.000 0.854 408 L CB 0.724 42.882 42.059 0.166 0.000 1.078 408 L HN 0.622 nan 8.230 nan 0.000 0.480 409 G N -1.264 107.582 108.800 0.077 0.000 2.519 409 G HA2 0.456 4.418 3.960 0.002 0.000 0.292 409 G HA3 0.456 4.418 3.960 0.002 0.000 0.292 409 G C -1.634 173.298 174.900 0.053 0.000 1.507 409 G CA -0.084 45.051 45.100 0.059 0.000 0.806 409 G HN -0.238 nan 8.290 nan 0.000 0.523 415 V N 1.783 121.735 119.914 0.063 0.000 2.531 415 V HA 0.649 4.770 4.120 0.002 0.000 0.301 415 V C -0.021 176.118 176.094 0.075 0.000 1.034 415 V CA -0.840 61.497 62.300 0.061 0.000 0.865 415 V CB 1.749 33.603 31.823 0.051 0.000 0.995 415 V HN 0.711 nan 8.190 nan 0.000 0.424 416 V N 5.042 125.001 119.914 0.074 0.000 2.398 416 V HA 0.564 4.686 4.120 0.002 0.000 0.286 416 V C -0.041 176.116 176.094 0.106 0.000 1.026 416 V CA -0.735 61.617 62.300 0.086 0.000 0.868 416 V CB 1.502 33.373 31.823 0.079 0.000 0.982 416 V HN 0.853 nan 8.190 nan 0.000 0.443 417 K N 2.850 123.321 120.400 0.118 0.000 2.385 417 K HA 0.527 4.848 4.320 0.002 0.000 0.248 417 K C -1.478 175.198 176.600 0.126 0.000 0.955 417 K CA -0.930 55.442 56.287 0.141 0.000 0.816 417 K CB 2.784 35.401 32.500 0.195 0.000 1.250 417 K HN 0.638 nan 8.250 nan 0.000 0.434 418 Y N 0.326 120.616 120.300 -0.017 0.000 2.310 418 Y HA 0.561 5.112 4.550 0.001 0.000 0.326 418 Y C -0.003 175.782 175.900 -0.193 0.000 1.151 418 Y CA 0.222 58.209 58.100 -0.188 0.000 1.195 418 Y CB 1.228 39.490 38.460 -0.330 0.000 1.210 418 Y HN 0.712 nan 8.280 nan 0.000 0.483 419 G N 4.503 112.659 108.800 -1.073 0.000 2.634 419 G HA2 0.443 4.404 3.960 0.002 0.000 0.309 419 G HA3 0.443 4.404 3.960 0.002 0.000 0.309 419 G C -1.913 172.509 174.900 -0.796 0.000 1.299 419 G CA -1.225 43.296 45.100 -0.964 0.000 0.798 419 G HN 0.495 nan 8.290 nan 0.000 0.490 420 K N -0.630 119.490 120.400 -0.466 0.000 2.316 420 K HA 0.359 4.680 4.320 0.002 0.000 0.251 420 K C -1.856 174.711 176.600 -0.055 0.000 0.934 420 K CA -0.618 55.549 56.287 -0.199 0.000 0.802 420 K CB 3.213 35.611 32.500 -0.171 0.000 1.171 420 K HN 0.507 nan 8.250 nan 0.000 0.426 421 W N 3.361 124.632 121.300 -0.048 0.000 2.349 421 W HA 0.227 4.887 4.660 0.001 0.000 0.309 421 W C 0.284 176.833 176.519 0.050 0.000 1.083 421 W CA -0.141 57.215 57.345 0.018 0.000 1.224 421 W CB 0.676 30.200 29.460 0.107 0.000 1.256 421 W HN 0.702 nan 8.180 nan 0.000 0.461 422 R N 4.465 124.578 120.500 -0.644 0.000 3.627 422 R HA -0.236 4.106 4.340 0.002 0.000 0.281 422 R C 1.193 177.331 176.300 -0.271 0.000 1.140 422 R CA 1.205 56.958 56.100 -0.579 0.000 0.761 422 R CB -1.721 28.072 30.300 -0.844 0.000 1.181 422 R HN 1.272 nan 8.270 nan 0.000 0.472 423 G N -0.417 108.265 108.800 -0.196 0.000 2.180 423 G HA2 -0.400 3.561 3.960 0.002 0.000 0.263 423 G HA3 -0.400 3.561 3.960 0.002 0.000 0.263 423 G C 0.405 175.209 174.900 -0.160 0.000 0.989 423 G CA 1.131 46.140 45.100 -0.152 0.000 0.692 423 G HN 0.579 nan 8.290 nan 0.000 0.526 424 Q N -1.986 117.686 119.800 -0.214 0.000 2.534 424 Q HA 0.342 4.683 4.340 0.002 0.000 0.252 424 Q C -0.111 175.648 176.000 -0.402 0.000 0.850 424 Q CA -0.031 55.524 55.803 -0.414 0.000 0.974 424 Q CB 0.763 29.056 28.738 -0.742 0.000 1.205 424 Q HN 0.529 nan 8.270 nan 0.000 0.593 425 Y N 1.502 121.890 120.300 0.148 0.000 2.352 425 Y HA 0.339 4.890 4.550 0.002 0.000 0.339 425 Y C -0.617 175.386 175.900 0.171 0.000 0.992 425 Y CA -1.518 56.679 58.100 0.162 0.000 1.100 425 Y CB 1.070 39.619 38.460 0.149 0.000 1.192 425 Y HN -0.072 nan 8.280 nan 0.000 0.458 426 D N 3.094 123.700 120.400 0.342 0.000 2.390 426 D HA 0.343 4.984 4.640 0.002 0.000 0.249 426 D C -0.275 176.240 176.300 0.358 0.000 1.144 426 D CA 0.291 54.480 54.000 0.315 0.000 0.880 426 D CB 1.382 42.449 40.800 0.446 0.000 1.182 426 D HN 0.420 nan 8.370 nan 0.000 0.451 427 V N -1.525 118.500 119.914 0.186 0.000 3.078 427 V HA 0.872 4.993 4.120 0.002 0.000 0.311 427 V C -0.729 175.433 176.094 0.113 0.000 1.138 427 V CA -1.232 61.183 62.300 0.191 0.000 1.007 427 V CB 1.772 33.704 31.823 0.181 0.000 1.045 427 V HN 0.534 nan 8.190 nan 0.000 0.432 428 A N 3.279 126.192 122.820 0.155 0.000 2.305 428 A HA 0.909 5.230 4.320 0.002 0.000 0.322 428 A C -0.538 177.065 177.584 0.031 0.000 1.187 428 A CA -0.660 51.461 52.037 0.140 0.000 0.825 428 A CB 0.541 19.663 19.000 0.203 0.000 1.164 428 A HN 0.942 nan 8.150 nan 0.000 0.498 429 I N 2.173 122.742 120.570 -0.001 0.000 2.382 429 I HA 0.291 4.462 4.170 0.002 0.000 0.285 429 I C 0.137 176.278 176.117 0.039 0.000 1.007 429 I CA -0.284 60.996 61.300 -0.033 0.000 1.142 429 I CB 1.637 39.513 38.000 -0.207 0.000 1.289 429 I HN 0.634 nan 8.210 nan 0.000 0.453 430 K N 7.558 128.004 120.400 0.078 0.000 2.262 430 K HA 0.524 4.845 4.320 0.002 0.000 0.282 430 K C -0.709 176.005 176.600 0.190 0.000 1.066 430 K CA -0.447 55.905 56.287 0.107 0.000 0.901 430 K CB 0.740 33.288 32.500 0.080 0.000 1.089 430 K HN 0.600 nan 8.250 nan 0.000 0.476 431 M N 6.833 126.546 119.600 0.189 0.000 2.289 431 M HA 0.248 4.729 4.480 0.002 0.000 0.354 431 M C -0.023 176.376 176.300 0.165 0.000 1.210 431 M CA -0.493 54.975 55.300 0.281 0.000 1.174 431 M CB 0.685 33.443 32.600 0.262 0.000 1.297 431 M HN 0.556 nan 8.290 nan 0.000 0.423 432 I N 3.590 124.241 120.570 0.136 0.000 2.581 432 I HA 0.048 4.219 4.170 0.002 0.000 0.285 432 I C 0.195 176.328 176.117 0.027 0.000 1.129 432 I CA 0.000 61.340 61.300 0.066 0.000 1.397 432 I CB 0.282 38.312 38.000 0.050 0.000 1.399 432 I HN 0.453 nan 8.210 nan 0.000 0.537 433 K N 7.035 127.450 120.400 0.026 0.000 2.298 433 K HA 0.160 4.482 4.320 0.002 0.000 0.280 433 K C -0.457 176.136 176.600 -0.011 0.000 1.032 433 K CA -0.069 56.224 56.287 0.010 0.000 0.958 433 K CB 0.601 33.111 32.500 0.017 0.000 0.978 433 K HN 0.558 nan 8.250 nan 0.000 0.472 434 E N 1.602 121.788 120.200 -0.025 0.000 2.465 434 E HA 0.163 4.514 4.350 0.002 0.000 0.260 434 E C 0.754 177.342 176.600 -0.020 0.000 0.980 434 E CA 0.967 57.346 56.400 -0.035 0.000 0.927 434 E CB 0.311 29.987 29.700 -0.040 0.000 0.934 434 E HN 0.846 nan 8.360 nan 0.000 0.459 435 G N 2.672 111.461 108.800 -0.019 0.000 2.561 435 G HA2 -0.295 3.666 3.960 0.002 0.000 0.203 435 G HA3 -0.295 3.666 3.960 0.002 0.000 0.203 435 G C 0.340 175.240 174.900 -0.001 0.000 1.101 435 G CA -0.086 45.009 45.100 -0.008 0.000 0.711 435 G HN 0.726 nan 8.290 nan 0.000 0.511 436 S N 1.033 116.734 115.700 0.002 0.000 2.576 436 S HA 0.683 5.155 4.470 0.002 0.000 0.276 436 S C 0.717 175.327 174.600 0.017 0.000 1.339 436 S CA 0.857 59.063 58.200 0.011 0.000 1.039 436 S CB 1.130 64.339 63.200 0.015 0.000 0.902 436 S HN 1.466 nan 8.310 nan 0.000 0.516 437 M N 0.301 119.917 119.600 0.027 0.000 7.319 437 M HA -0.182 4.299 4.480 0.002 0.000 0.157 437 M C 0.010 176.334 176.300 0.039 0.000 0.480 437 M CA 0.500 55.826 55.300 0.043 0.000 1.311 437 M CB -1.439 31.207 32.600 0.078 0.000 0.421 437 M HN 0.960 nan 8.290 nan 0.000 0.190 438 S N -1.241 114.493 115.700 0.057 0.000 2.709 438 S HA 0.356 4.827 4.470 0.002 0.000 0.302 438 S C 0.477 175.125 174.600 0.080 0.000 1.127 438 S CA -0.002 58.229 58.200 0.051 0.000 0.905 438 S CB 1.881 65.105 63.200 0.040 0.000 1.151 438 S HN 0.763 nan 8.310 nan 0.000 0.510 439 E N 0.699 120.938 120.200 0.064 0.000 2.049 439 E HA -0.260 4.091 4.350 0.002 0.000 0.198 439 E C 0.918 177.590 176.600 0.120 0.000 1.007 439 E CA 2.238 58.688 56.400 0.083 0.000 0.809 439 E CB -0.313 29.419 29.700 0.053 0.000 0.749 439 E HN 0.687 nan 8.360 nan 0.000 0.450 440 D N -0.431 120.019 120.400 0.083 0.000 2.194 440 D HA -0.130 4.512 4.640 0.002 0.000 0.204 440 D C 1.882 178.224 176.300 0.070 0.000 0.964 440 D CA 1.014 55.057 54.000 0.072 0.000 0.846 440 D CB -0.010 40.815 40.800 0.042 0.000 0.962 440 D HN 0.157 nan 8.370 nan 0.000 0.490 441 E N -0.665 119.581 120.200 0.076 0.000 2.077 441 E HA -0.160 4.192 4.350 0.002 0.000 0.193 441 E C 1.753 178.397 176.600 0.074 0.000 0.989 441 E CA 0.882 57.317 56.400 0.059 0.000 0.800 441 E CB -0.547 29.187 29.700 0.057 0.000 0.746 441 E HN 0.383 nan 8.360 nan 0.000 0.452 442 F N 0.427 120.374 119.950 -0.005 0.000 2.146 442 F HA -0.056 4.475 4.527 0.005 0.000 0.298 442 F C 1.885 177.679 175.800 -0.010 0.000 1.096 442 F CA 1.391 59.382 58.000 -0.015 0.000 1.275 442 F CB -0.211 38.786 39.000 -0.005 0.000 1.008 442 F HN 0.034 nan 8.300 nan 0.000 0.480 443 I N 0.434 121.008 120.570 0.007 0.000 2.226 443 I HA -0.289 3.882 4.170 0.002 0.000 0.245 443 I C 2.548 178.590 176.117 -0.124 0.000 1.100 443 I CA 1.844 63.125 61.300 -0.031 0.000 1.374 443 I CB -0.652 37.426 38.000 0.131 0.000 1.057 443 I HN 0.320 nan 8.210 nan 0.000 0.413 444 E N 1.405 121.553 120.200 -0.087 0.000 2.017 444 E HA -0.258 4.093 4.350 0.002 0.000 0.193 444 E C 2.006 178.520 176.600 -0.143 0.000 0.997 444 E CA 1.570 57.923 56.400 -0.078 0.000 0.804 444 E CB -0.038 29.641 29.700 -0.035 0.000 0.757 444 E HN 0.506 nan 8.360 nan 0.000 0.448 445 E N 0.191 120.275 120.200 -0.193 0.000 2.106 445 E HA -0.164 4.187 4.350 0.002 0.000 0.192 445 E C 2.045 178.446 176.600 -0.331 0.000 0.984 445 E CA 0.759 57.028 56.400 -0.218 0.000 0.806 445 E CB -0.114 29.470 29.700 -0.194 0.000 0.750 445 E HN 0.366 nan 8.360 nan 0.000 0.458 446 A N 1.883 124.393 122.820 -0.517 0.000 1.877 446 A HA -0.205 4.116 4.320 0.002 0.000 0.216 446 A C 1.980 179.276 177.584 -0.480 0.000 1.186 446 A CA 1.413 53.081 52.037 -0.616 0.000 0.620 446 A CB -0.264 18.131 19.000 -1.008 0.000 0.822 446 A HN 0.030 nan 8.150 nan 0.000 0.443 447 K N -0.419 119.772 120.400 -0.348 0.000 2.211 447 K HA 0.002 4.323 4.320 0.002 0.000 0.203 447 K C 1.796 178.279 176.600 -0.194 0.000 1.050 447 K CA 0.989 57.138 56.287 -0.231 0.000 0.945 447 K CB -0.237 32.208 32.500 -0.092 0.000 0.732 447 K HN 0.301 nan 8.250 nan 0.000 0.451 448 V N 1.678 121.489 119.914 -0.171 0.000 2.287 448 V HA -0.278 3.843 4.120 0.002 0.000 0.248 448 V C 2.188 178.191 176.094 -0.153 0.000 1.053 448 V CA 1.751 63.971 62.300 -0.133 0.000 1.027 448 V CB -0.314 31.474 31.823 -0.057 0.000 0.646 448 V HN 0.378 nan 8.190 nan 0.000 0.447 449 M N -1.538 117.950 119.600 -0.187 0.000 2.319 449 M HA -0.113 4.368 4.480 0.002 0.000 0.265 449 M C 2.119 178.230 176.300 -0.314 0.000 1.068 449 M CA 1.604 56.814 55.300 -0.151 0.000 1.118 449 M CB -0.329 32.127 32.600 -0.240 0.000 1.395 449 M HN 0.305 nan 8.290 nan 0.000 0.435 450 M N -0.269 119.039 119.600 -0.486 0.000 2.394 450 M HA -0.101 4.381 4.480 0.002 0.000 0.264 450 M C 1.015 177.225 176.300 -0.149 0.000 1.073 450 M CA 0.968 55.869 55.300 -0.664 0.000 1.111 450 M CB -0.163 31.957 32.600 -0.801 0.000 1.401 450 M HN 0.232 nan 8.290 nan 0.000 0.448 451 N N -0.128 118.509 118.700 -0.106 0.000 2.205 451 N HA 0.264 5.006 4.740 0.002 0.000 0.201 451 N C -0.346 175.160 175.510 -0.007 0.000 1.128 451 N CA 0.328 53.368 53.050 -0.017 0.000 0.867 451 N CB 0.981 39.447 38.487 -0.035 0.000 0.996 451 N HN 0.270 nan 8.380 nan 0.000 0.503 452 L N 0.281 121.482 121.223 -0.037 0.000 2.333 452 L HA 0.457 4.798 4.340 0.002 0.000 0.280 452 L C -0.232 176.653 176.870 0.025 0.000 1.004 452 L CA -0.449 54.396 54.840 0.008 0.000 0.820 452 L CB 2.136 44.057 42.059 -0.229 0.000 1.247 452 L HN -0.222 nan 8.230 nan 0.000 0.416 453 S N 2.482 118.206 115.700 0.041 0.000 2.668 453 S HA 0.530 5.002 4.470 0.002 0.000 0.277 453 S C -1.558 172.799 174.600 -0.406 0.000 1.170 453 S CA -0.468 57.670 58.200 -0.104 0.000 0.994 453 S CB 0.881 64.088 63.200 0.012 0.000 1.051 453 S HN 0.733 nan 8.310 nan 0.000 0.484 454 H N 2.605 121.370 119.070 -0.509 0.000 3.064 454 H HA 0.267 4.824 4.556 0.002 0.000 0.352 454 H C 0.074 175.222 175.328 -0.301 0.000 1.260 454 H CA -0.389 55.303 56.048 -0.592 0.000 1.160 454 H CB 1.786 30.986 29.762 -0.935 0.000 1.879 454 H HN 0.627 nan 8.280 nan 0.000 0.544 455 E N 1.471 121.298 120.200 -0.623 0.000 2.209 455 E HA -0.111 4.240 4.350 0.002 0.000 0.196 455 E C 0.587 177.133 176.600 -0.091 0.000 0.993 455 E CA 1.074 57.286 56.400 -0.313 0.000 0.819 455 E CB 0.266 29.753 29.700 -0.355 0.000 0.745 455 E HN 0.287 nan 8.360 nan 0.000 0.477 456 K N 0.001 120.481 120.400 0.133 0.000 2.455 456 K HA 0.230 4.551 4.320 0.002 0.000 0.206 456 K C -0.502 176.130 176.600 0.054 0.000 1.027 456 K CA -0.298 56.058 56.287 0.116 0.000 1.113 456 K CB 0.652 33.238 32.500 0.144 0.000 0.850 456 K HN 0.037 nan 8.250 nan 0.000 0.503 457 L N 0.958 122.193 121.223 0.020 0.000 2.341 457 L HA 0.311 4.652 4.340 0.002 0.000 0.278 457 L C -0.383 176.509 176.870 0.036 0.000 1.005 457 L CA -1.044 53.782 54.840 -0.022 0.000 0.818 457 L CB 1.966 43.907 42.059 -0.198 0.000 1.259 457 L HN -0.201 nan 8.230 nan 0.000 0.418 458 V N 3.719 123.705 119.914 0.120 0.000 2.475 458 V HA 0.026 4.148 4.120 0.002 0.000 0.292 458 V C 0.340 176.467 176.094 0.054 0.000 1.003 458 V CA -0.142 62.195 62.300 0.061 0.000 1.120 458 V CB 0.460 32.312 31.823 0.047 0.000 0.937 458 V HN 0.791 nan 8.190 nan 0.000 0.476 459 Q N 4.421 124.195 119.800 -0.043 0.000 2.274 459 Q HA 0.424 4.766 4.340 0.002 0.000 0.256 459 Q C -0.754 175.162 176.000 -0.141 0.000 0.927 459 Q CA -0.421 55.364 55.803 -0.030 0.000 0.939 459 Q CB 1.406 30.167 28.738 0.039 0.000 1.201 459 Q HN 0.689 nan 8.270 nan 0.000 0.426 460 L N 4.765 125.969 121.223 -0.032 0.000 2.453 460 L HA 0.095 4.437 4.340 0.002 0.000 0.272 460 L C -0.536 176.491 176.870 0.261 0.000 1.182 460 L CA 0.922 55.739 54.840 -0.038 0.000 0.858 460 L CB 0.303 42.256 42.059 -0.176 0.000 1.120 460 L HN 0.913 nan 8.230 nan 0.000 0.474 461 Y N 3.565 123.933 120.300 0.114 0.000 2.522 461 Y HA 0.428 4.979 4.550 0.003 0.000 0.277 461 Y C 1.302 177.301 175.900 0.166 0.000 1.104 461 Y CA -0.387 57.756 58.100 0.071 0.000 1.260 461 Y CB 0.940 39.318 38.460 -0.137 0.000 1.151 461 Y HN 0.757 nan 8.280 nan 0.000 0.539 462 G N -0.009 109.000 108.800 0.350 0.000 2.320 462 G HA2 0.396 4.357 3.960 0.002 0.000 0.296 462 G HA3 0.396 4.357 3.960 0.002 0.000 0.296 462 G C -2.011 173.007 174.900 0.196 0.000 1.306 462 G CA -0.322 44.981 45.100 0.339 0.000 0.836 462 G HN 0.029 nan 8.290 nan 0.000 0.517 463 V N -3.587 116.443 119.914 0.194 0.000 2.876 463 V HA 0.779 4.900 4.120 0.002 0.000 0.312 463 V C -0.434 175.784 176.094 0.207 0.000 1.085 463 V CA -1.122 61.268 62.300 0.150 0.000 0.945 463 V CB 1.427 33.245 31.823 -0.007 0.000 1.017 463 V HN 1.165 nan 8.190 nan 0.000 0.428 464 C N 3.046 122.474 119.300 0.212 0.000 2.294 464 C HA 0.669 5.130 4.460 0.002 0.000 0.319 464 C C 1.410 176.426 174.990 0.044 0.000 1.164 464 C CA 0.388 59.498 59.018 0.154 0.000 1.497 464 C CB -0.007 27.844 27.740 0.184 0.000 2.061 464 C HN 1.112 nan 8.230 nan 0.000 0.438 465 T N -1.936 112.673 114.554 0.091 0.000 3.003 465 T HA 0.127 4.478 4.350 0.002 0.000 0.261 465 T C 0.766 175.482 174.700 0.027 0.000 1.003 465 T CA -0.005 62.133 62.100 0.063 0.000 0.917 465 T CB -0.114 68.916 68.868 0.270 0.000 1.084 465 T HN 0.579 nan 8.240 nan 0.000 0.522 466 K N 2.084 122.503 120.400 0.031 0.000 2.627 466 K HA 0.250 4.571 4.320 0.002 0.000 0.212 466 K C 0.204 176.785 176.600 -0.033 0.000 1.041 466 K CA -0.130 56.166 56.287 0.015 0.000 1.205 466 K CB -0.030 32.496 32.500 0.044 0.000 0.936 466 K HN 0.722 nan 8.250 nan 0.000 0.489 467 Q N -0.972 118.774 119.800 -0.089 0.000 2.633 467 Q HA 0.471 4.812 4.340 0.002 0.000 0.289 467 Q C -1.469 174.416 176.000 -0.193 0.000 0.940 467 Q CA -1.321 54.403 55.803 -0.132 0.000 0.785 467 Q CB 1.031 29.675 28.738 -0.157 0.000 1.467 467 Q HN -0.097 nan 8.270 nan 0.000 0.401 468 R N 0.732 121.127 120.500 -0.176 0.000 2.534 468 R HA 0.629 4.970 4.340 0.002 0.000 0.301 468 R C -2.466 173.731 176.300 -0.172 0.000 0.961 468 R CA -1.529 54.463 56.100 -0.179 0.000 0.871 468 R CB 1.060 31.288 30.300 -0.119 0.000 1.170 468 R HN 0.559 nan 8.270 nan 0.000 0.446 469 P HA 0.218 nan 4.420 nan 0.000 0.274 469 P C -0.419 176.664 177.300 -0.362 0.000 1.231 469 P CA -0.513 62.479 63.100 -0.181 0.000 0.790 469 P CB 0.745 32.424 31.700 -0.036 0.000 0.951 470 I N 1.581 121.981 120.570 -0.283 0.000 2.588 470 I HA 0.032 4.203 4.170 0.002 0.000 0.283 470 I C 0.437 176.523 176.117 -0.052 0.000 1.119 470 I CA 0.463 61.588 61.300 -0.291 0.000 1.419 470 I CB -0.399 37.357 38.000 -0.406 0.000 1.394 470 I HN 0.121 nan 8.210 nan 0.000 0.562 471 F N 6.050 126.036 119.950 0.060 0.000 2.422 471 F HA 0.491 5.017 4.527 -0.000 0.000 0.333 471 F C 0.153 176.022 175.800 0.114 0.000 1.095 471 F CA -1.068 56.997 58.000 0.108 0.000 1.038 471 F CB 0.773 39.864 39.000 0.152 0.000 1.156 471 F HN 0.037 nan 8.300 nan 0.000 0.483 472 I N 4.669 125.421 120.570 0.304 0.000 2.378 472 I HA 0.352 4.523 4.170 0.002 0.000 0.291 472 I C -0.505 175.684 176.117 0.119 0.000 0.992 472 I CA -0.755 60.646 61.300 0.169 0.000 1.154 472 I CB 1.460 39.518 38.000 0.098 0.000 1.315 472 I HN 0.331 nan 8.210 nan 0.000 0.448 473 I N 5.812 126.440 120.570 0.096 0.000 2.389 473 I HA 0.389 4.560 4.170 0.002 0.000 0.288 473 I C 0.569 176.670 176.117 -0.026 0.000 0.999 473 I CA -0.035 61.305 61.300 0.066 0.000 1.129 473 I CB 1.872 39.951 38.000 0.133 0.000 1.288 473 I HN 0.662 nan 8.210 nan 0.000 0.444 474 T N 1.418 115.894 114.554 -0.130 0.000 2.888 474 T HA 0.595 4.946 4.350 0.002 0.000 0.288 474 T C -0.349 173.980 174.700 -0.619 0.000 1.063 474 T CA -0.997 60.879 62.100 -0.375 0.000 1.010 474 T CB 1.431 70.171 68.868 -0.213 0.000 1.214 474 T HN 0.619 nan 8.240 nan 0.000 0.533 475 E N 0.556 120.194 120.200 -0.937 0.000 2.415 475 E HA 0.092 4.444 4.350 0.002 0.000 0.262 475 E C -1.233 175.328 176.600 -0.066 0.000 1.038 475 E CA -0.725 55.352 56.400 -0.538 0.000 0.921 475 E CB 0.234 29.741 29.700 -0.321 0.000 0.950 475 E HN 0.621 nan 8.360 nan 0.000 0.438 476 Y N 3.828 124.125 120.300 -0.003 0.000 2.313 476 Y HA 0.223 4.774 4.550 0.001 0.000 0.332 476 Y C -0.551 175.361 175.900 0.019 0.000 1.071 476 Y CA -1.120 57.013 58.100 0.055 0.000 1.169 476 Y CB 1.083 39.657 38.460 0.190 0.000 1.192 476 Y HN 0.490 nan 8.280 nan 0.000 0.487 477 M N 7.192 126.422 119.600 -0.617 0.000 2.060 477 M HA 0.323 4.804 4.480 0.002 0.000 0.342 477 M C 0.903 176.704 176.300 -0.833 0.000 1.031 477 M CA -0.344 54.633 55.300 -0.538 0.000 0.981 477 M CB 0.613 33.032 32.600 -0.302 0.000 1.376 477 M HN 0.912 nan 8.290 nan 0.000 0.397 478 A N 2.959 125.338 122.820 -0.733 0.000 2.024 478 A HA -0.119 4.202 4.320 0.002 0.000 0.220 478 A C 1.533 178.949 177.584 -0.280 0.000 1.164 478 A CA 1.571 53.277 52.037 -0.553 0.000 0.643 478 A CB -0.256 18.644 19.000 -0.168 0.000 0.806 478 A HN 0.760 nan 8.150 nan 0.000 0.451 479 N N -0.519 118.037 118.700 -0.239 0.000 2.270 479 N HA 0.241 4.982 4.740 0.002 0.000 0.198 479 N C 1.082 176.533 175.510 -0.098 0.000 1.117 479 N CA 0.932 53.911 53.050 -0.117 0.000 0.845 479 N CB 0.300 38.689 38.487 -0.163 0.000 0.980 479 N HN 0.601 nan 8.380 nan 0.000 0.486 480 G N 1.097 109.800 108.800 -0.161 0.000 2.569 480 G HA2 -0.324 3.638 3.960 0.002 0.000 0.259 480 G HA3 -0.324 3.638 3.960 0.002 0.000 0.259 480 G C 0.100 174.955 174.900 -0.074 0.000 1.263 480 G CA -0.085 44.961 45.100 -0.091 0.000 0.928 480 G HN 0.419 nan 8.290 nan 0.000 0.572 481 C N 0.280 119.571 119.300 -0.014 0.000 2.648 481 C HA 0.430 4.891 4.460 0.002 0.000 0.419 481 C C 2.413 177.417 174.990 0.024 0.000 1.352 481 C CA 0.424 59.441 59.018 -0.001 0.000 1.816 481 C CB -0.266 27.488 27.740 0.023 0.000 2.598 481 C HN 1.259 nan 8.230 nan 0.000 0.598 482 L N 5.707 126.928 121.223 -0.004 0.000 2.042 482 L HA -0.065 4.276 4.340 0.002 0.000 0.210 482 L C 1.954 178.881 176.870 0.094 0.000 1.076 482 L CA 2.010 56.863 54.840 0.021 0.000 0.749 482 L CB -0.849 41.196 42.059 -0.023 0.000 0.893 482 L HN 0.839 nan 8.230 nan 0.000 0.432 483 L N 0.032 121.302 121.223 0.079 0.000 2.012 483 L HA -0.246 4.095 4.340 0.002 0.000 0.210 483 L C 2.122 179.060 176.870 0.112 0.000 1.073 483 L CA 2.121 57.021 54.840 0.100 0.000 0.748 483 L CB -1.052 41.065 42.059 0.098 0.000 0.891 483 L HN 0.412 nan 8.230 nan 0.000 0.431 484 N N -1.983 116.784 118.700 0.111 0.000 2.188 484 N HA -0.233 4.509 4.740 0.002 0.000 0.184 484 N C 1.708 177.309 175.510 0.153 0.000 1.018 484 N CA 1.508 54.627 53.050 0.115 0.000 0.858 484 N CB -0.552 37.995 38.487 0.099 0.000 0.989 484 N HN 0.437 nan 8.380 nan 0.000 0.426 485 Y N 1.397 121.719 120.300 0.037 0.000 2.097 485 Y HA -0.127 4.424 4.550 0.002 0.000 0.282 485 Y C 1.818 177.805 175.900 0.144 0.000 1.152 485 Y CA 1.455 59.592 58.100 0.061 0.000 1.136 485 Y CB -0.398 38.061 38.460 -0.002 0.000 0.975 485 Y HN 0.011 nan 8.280 nan 0.000 0.498 486 L N -0.498 120.831 121.223 0.176 0.000 2.127 486 L HA -0.243 4.099 4.340 0.002 0.000 0.211 486 L C 2.461 179.415 176.870 0.139 0.000 1.089 486 L CA 1.591 56.517 54.840 0.142 0.000 0.757 486 L CB -0.417 41.679 42.059 0.061 0.000 0.899 486 L HN 0.160 nan 8.230 nan 0.000 0.434 487 R N -0.511 120.045 120.500 0.093 0.000 2.112 487 R HA -0.021 4.320 4.340 0.002 0.000 0.216 487 R C 1.607 177.927 176.300 0.034 0.000 1.080 487 R CA 0.870 57.008 56.100 0.063 0.000 0.996 487 R CB 0.134 30.475 30.300 0.069 0.000 0.902 487 R HN 0.393 nan 8.270 nan 0.000 0.449 488 E N -1.084 119.132 120.200 0.026 0.000 2.514 488 E HA 0.099 4.450 4.350 0.002 0.000 0.215 488 E C 0.274 176.858 176.600 -0.027 0.000 0.946 488 E CA 0.050 56.460 56.400 0.017 0.000 1.038 488 E CB 0.702 30.431 29.700 0.048 0.000 1.069 488 E HN -0.013 nan 8.360 nan 0.000 0.503 489 M N 0.440 119.940 119.600 -0.167 0.000 2.785 489 M HA 0.219 4.701 4.480 0.002 0.000 0.374 489 M C 0.696 176.558 176.300 -0.730 0.000 1.221 489 M CA 0.134 55.168 55.300 -0.444 0.000 0.912 489 M CB 0.247 32.482 32.600 -0.609 0.000 1.355 489 M HN -0.157 nan 8.290 nan 0.000 0.513 490 R N -1.097 119.047 120.500 -0.593 0.000 2.241 490 R HA -0.149 4.192 4.340 0.002 0.000 0.224 490 R C 1.372 177.137 176.300 -0.891 0.000 1.101 490 R CA 1.633 57.106 56.100 -1.045 0.000 0.995 490 R CB -0.627 29.363 30.300 -0.516 0.000 0.870 490 R HN 0.686 nan 8.270 nan 0.000 0.463 491 H N -1.173 117.607 119.070 -0.483 0.000 2.559 491 H HA 0.108 4.666 4.556 0.002 0.000 0.273 491 H C 1.399 176.563 175.328 -0.274 0.000 1.000 491 H CA 0.515 56.373 56.048 -0.316 0.000 1.195 491 H CB 0.051 29.699 29.762 -0.190 0.000 1.368 491 H HN 0.012 nan 8.280 nan 0.000 0.592 492 R N 0.106 120.198 120.500 -0.680 0.000 2.334 492 R HA 0.181 4.522 4.340 0.002 0.000 0.212 492 R C -0.707 175.555 176.300 -0.063 0.000 0.897 492 R CA 0.067 55.975 56.100 -0.320 0.000 1.056 492 R CB 0.492 30.624 30.300 -0.280 0.000 1.046 492 R HN 0.393 nan 8.270 nan 0.000 0.513 493 F N -0.073 119.784 119.950 -0.154 0.000 2.601 493 F HA 0.391 4.919 4.527 0.002 0.000 0.309 493 F C -0.639 175.117 175.800 -0.074 0.000 1.089 493 F CA -1.505 56.447 58.000 -0.079 0.000 0.940 493 F CB 1.051 40.020 39.000 -0.052 0.000 1.273 493 F HN -0.210 nan 8.300 nan 0.000 0.450 494 Q N 0.548 120.438 119.800 0.150 0.000 2.194 494 Q HA 0.497 4.838 4.340 0.002 0.000 0.245 494 Q C -0.014 176.066 176.000 0.132 0.000 0.993 494 Q CA -0.611 55.239 55.803 0.078 0.000 0.930 494 Q CB 1.557 30.317 28.738 0.037 0.000 1.238 494 Q HN 0.747 nan 8.270 nan 0.000 0.486 495 T N -0.119 114.480 114.554 0.076 0.000 2.737 495 T HA -0.265 4.086 4.350 0.002 0.000 0.269 495 T C 1.588 176.322 174.700 0.056 0.000 1.040 495 T CA 2.006 64.145 62.100 0.064 0.000 1.142 495 T CB -0.207 68.701 68.868 0.066 0.000 0.861 495 T HN 0.674 nan 8.240 nan 0.000 0.456 496 Q N 0.409 120.247 119.800 0.063 0.000 2.226 496 Q HA -0.126 4.215 4.340 0.002 0.000 0.204 496 Q C 2.232 178.260 176.000 0.047 0.000 0.975 496 Q CA 1.164 57.004 55.803 0.062 0.000 0.866 496 Q CB -0.058 28.712 28.738 0.054 0.000 0.915 496 Q HN 0.605 nan 8.270 nan 0.000 0.440 497 Q N -0.391 119.435 119.800 0.044 0.000 2.389 497 Q HA -0.018 4.323 4.340 0.002 0.000 0.204 497 Q C 1.996 177.949 176.000 -0.077 0.000 0.944 497 Q CA 0.326 56.139 55.803 0.018 0.000 0.908 497 Q CB 0.217 29.001 28.738 0.077 0.000 1.002 497 Q HN 0.418 nan 8.270 nan 0.000 0.493 498 L N 0.008 121.139 121.223 -0.152 0.000 2.042 498 L HA -0.228 4.114 4.340 0.002 0.000 0.210 498 L C 2.194 178.920 176.870 -0.240 0.000 1.076 498 L CA 0.731 55.344 54.840 -0.378 0.000 0.749 498 L CB -0.427 41.170 42.059 -0.769 0.000 0.893 498 L HN 0.278 nan 8.230 nan 0.000 0.432 499 L N -0.092 121.114 121.223 -0.028 0.000 2.141 499 L HA -0.162 4.179 4.340 0.002 0.000 0.209 499 L C 2.385 179.301 176.870 0.077 0.000 1.094 499 L CA 1.643 56.565 54.840 0.135 0.000 0.763 499 L CB -0.489 41.685 42.059 0.191 0.000 0.908 499 L HN 0.219 nan 8.230 nan 0.000 0.437 500 E N -1.104 119.113 120.200 0.028 0.000 2.072 500 E HA -0.240 4.112 4.350 0.002 0.000 0.191 500 E C 2.165 178.770 176.600 0.008 0.000 0.985 500 E CA 1.566 57.979 56.400 0.023 0.000 0.801 500 E CB -0.212 29.494 29.700 0.010 0.000 0.750 500 E HN 0.525 nan 8.360 nan 0.000 0.452 501 M N 0.257 119.832 119.600 -0.041 0.000 2.108 501 M HA -0.207 4.274 4.480 0.002 0.000 0.261 501 M C 2.547 178.860 176.300 0.021 0.000 1.066 501 M CA 1.121 56.387 55.300 -0.056 0.000 1.107 501 M CB -0.470 32.041 32.600 -0.148 0.000 1.356 501 M HN 0.259 nan 8.290 nan 0.000 0.406 502 C N 0.368 119.702 119.300 0.057 0.000 2.413 502 C HA -0.168 4.293 4.460 0.002 0.000 0.276 502 C C 2.760 177.912 174.990 0.270 0.000 1.236 502 C CA 1.078 60.200 59.018 0.172 0.000 1.735 502 C CB -0.970 26.885 27.740 0.192 0.000 2.031 502 C HN 0.534 nan 8.230 nan 0.000 0.474 503 K N 0.830 121.334 120.400 0.173 0.000 2.032 503 K HA -0.189 4.132 4.320 0.002 0.000 0.209 503 K C 1.569 178.231 176.600 0.102 0.000 1.048 503 K CA 2.007 58.377 56.287 0.138 0.000 0.927 503 K CB -0.272 32.283 32.500 0.092 0.000 0.712 503 K HN 0.382 nan 8.250 nan 0.000 0.441 504 D N 0.309 120.754 120.400 0.076 0.000 2.106 504 D HA -0.180 4.461 4.640 0.002 0.000 0.191 504 D C 1.955 178.286 176.300 0.051 0.000 0.997 504 D CA 1.490 55.519 54.000 0.049 0.000 0.834 504 D CB -0.386 40.424 40.800 0.016 0.000 0.956 504 D HN 0.060 nan 8.370 nan 0.000 0.448 505 V N 0.391 120.365 119.914 0.100 0.000 2.343 505 V HA -0.246 3.875 4.120 0.002 0.000 0.247 505 V C 2.723 178.828 176.094 0.018 0.000 1.051 505 V CA 1.369 63.739 62.300 0.117 0.000 1.036 505 V CB -0.495 31.486 31.823 0.263 0.000 0.654 505 V HN 0.355 nan 8.190 nan 0.000 0.451 506 C N 0.202 119.537 119.300 0.059 0.000 2.425 506 C HA -0.154 4.308 4.460 0.002 0.000 0.277 506 C C 2.698 177.556 174.990 -0.220 0.000 1.280 506 C CA 1.431 60.303 59.018 -0.243 0.000 1.744 506 C CB -0.963 26.716 27.740 -0.102 0.000 1.989 506 C HN 0.655 nan 8.230 nan 0.000 0.491 507 E N 0.460 120.602 120.200 -0.098 0.000 2.072 507 E HA -0.129 4.222 4.350 0.002 0.000 0.191 507 E C 2.418 178.829 176.600 -0.316 0.000 0.985 507 E CA 1.297 57.643 56.400 -0.090 0.000 0.801 507 E CB -0.271 29.474 29.700 0.075 0.000 0.750 507 E HN 0.725 nan 8.360 nan 0.000 0.452 508 A N 1.265 123.901 122.820 -0.307 0.000 1.883 508 A HA -0.210 4.112 4.320 0.002 0.000 0.217 508 A C 2.142 179.484 177.584 -0.403 0.000 1.186 508 A CA 1.467 53.258 52.037 -0.410 0.000 0.624 508 A CB -0.315 18.567 19.000 -0.197 0.000 0.822 508 A HN 0.124 nan 8.150 nan 0.000 0.444 509 M N -0.726 118.565 119.600 -0.515 0.000 2.254 509 M HA -0.056 4.426 4.480 0.002 0.000 0.265 509 M C 2.000 177.862 176.300 -0.731 0.000 1.066 509 M CA 1.206 55.991 55.300 -0.859 0.000 1.123 509 M CB -1.278 30.256 32.600 -1.777 0.000 1.388 509 M HN 0.561 nan 8.290 nan 0.000 0.425 510 E N -0.186 119.743 120.200 -0.452 0.000 2.110 510 E HA -0.231 4.121 4.350 0.002 0.000 0.193 510 E C 2.005 178.541 176.600 -0.107 0.000 0.988 510 E CA 1.289 57.609 56.400 -0.133 0.000 0.804 510 E CB -0.270 29.404 29.700 -0.043 0.000 0.745 510 E HN 0.546 nan 8.360 nan 0.000 0.458 511 Y N 1.259 121.370 120.300 -0.315 0.000 2.114 511 Y HA -0.186 4.365 4.550 0.002 0.000 0.284 511 Y C 2.317 178.102 175.900 -0.192 0.000 1.143 511 Y CA 1.734 59.669 58.100 -0.275 0.000 1.135 511 Y CB -0.489 37.664 38.460 -0.510 0.000 0.980 511 Y HN -0.033 nan 8.280 nan 0.000 0.499 512 L N 0.287 121.372 121.223 -0.230 0.000 2.042 512 L HA -0.253 4.088 4.340 0.002 0.000 0.210 512 L C 2.589 179.403 176.870 -0.093 0.000 1.076 512 L CA 2.032 56.770 54.840 -0.169 0.000 0.749 512 L CB -0.748 41.312 42.059 0.001 0.000 0.893 512 L HN 0.361 nan 8.230 nan 0.000 0.432 513 E N 0.390 120.550 120.200 -0.066 0.000 2.085 513 E HA -0.271 4.081 4.350 0.002 0.000 0.194 513 E C 2.225 178.813 176.600 -0.020 0.000 0.994 513 E CA 1.831 58.255 56.400 0.040 0.000 0.801 513 E CB 0.029 29.828 29.700 0.166 0.000 0.743 513 E HN 0.524 nan 8.360 nan 0.000 0.453 514 S N -0.235 115.408 115.700 -0.095 0.000 2.447 514 S HA -0.038 4.434 4.470 0.002 0.000 0.233 514 S C 1.562 176.072 174.600 -0.150 0.000 1.006 514 S CA 0.568 58.703 58.200 -0.108 0.000 0.957 514 S CB 0.057 63.189 63.200 -0.113 0.000 0.773 514 S HN 0.091 nan 8.310 nan 0.000 0.507 515 K N 0.859 121.124 120.400 -0.225 0.000 2.387 515 K HA 0.213 4.534 4.320 0.002 0.000 0.198 515 K C 0.139 176.716 176.600 -0.038 0.000 1.022 515 K CA 0.054 56.227 56.287 -0.189 0.000 1.128 515 K CB -0.219 32.071 32.500 -0.349 0.000 0.853 515 K HN 0.562 nan 8.250 nan 0.000 0.523 516 Q N -0.023 119.773 119.800 -0.006 0.000 2.453 516 Q HA -0.218 4.123 4.340 0.002 0.000 0.294 516 Q C -0.806 175.250 176.000 0.094 0.000 1.295 516 Q CA 0.476 56.303 55.803 0.039 0.000 0.853 516 Q CB -1.865 26.888 28.738 0.025 0.000 1.193 516 Q HN 0.234 nan 8.270 nan 0.000 0.461 517 F N 0.622 120.540 119.950 -0.053 0.000 2.411 517 F HA 0.484 5.011 4.527 0.001 0.000 0.352 517 F C -0.569 175.245 175.800 0.023 0.000 1.123 517 F CA -1.179 56.804 58.000 -0.028 0.000 1.044 517 F CB 0.849 39.808 39.000 -0.068 0.000 1.135 517 F HN -0.028 nan 8.300 nan 0.000 0.461 518 L N 6.698 127.609 121.223 -0.520 0.000 2.276 518 L HA 0.205 4.547 4.340 0.002 0.000 0.286 518 L C 1.388 178.010 176.870 -0.414 0.000 1.061 518 L CA 0.134 54.805 54.840 -0.282 0.000 0.807 518 L CB 0.712 42.684 42.059 -0.145 0.000 1.177 518 L HN 0.690 nan 8.230 nan 0.000 0.429 519 H N 4.194 123.216 119.070 -0.080 0.000 2.307 519 H HA -0.025 4.533 4.556 0.002 0.000 0.303 519 H C 0.787 176.129 175.328 0.024 0.000 1.073 519 H CA 1.955 58.040 56.048 0.062 0.000 1.338 519 H CB 0.530 30.391 29.762 0.165 0.000 1.389 519 H HN 0.636 nan 8.280 nan 0.000 0.503 520 R N -0.916 119.761 120.500 0.295 0.000 3.785 520 R HA -0.170 4.171 4.340 0.002 0.000 0.476 520 R C -0.398 176.047 176.300 0.242 0.000 0.905 520 R CA 1.224 57.477 56.100 0.255 0.000 1.412 520 R CB -1.464 28.865 30.300 0.048 0.000 2.077 520 R HN 0.319 nan 8.270 nan 0.000 0.504 521 D N 0.244 120.877 120.400 0.390 0.000 3.007 521 D HA 0.152 4.793 4.640 0.002 0.000 0.363 521 D C -1.110 175.247 176.300 0.094 0.000 1.474 521 D CA -0.432 53.675 54.000 0.178 0.000 0.767 521 D CB 0.365 41.204 40.800 0.066 0.000 1.227 521 D HN 0.024 nan 8.370 nan 0.000 0.471 522 L N 1.667 122.880 121.223 -0.016 0.000 2.418 522 L HA 0.606 4.947 4.340 0.002 0.000 0.274 522 L C -0.355 176.435 176.870 -0.133 0.000 1.135 522 L CA 0.403 55.100 54.840 -0.237 0.000 0.870 522 L CB 0.292 42.296 42.059 -0.093 0.000 1.154 522 L HN 0.241 nan 8.230 nan 0.000 0.462 523 A N 3.851 126.555 122.820 -0.193 0.000 2.567 523 A HA 0.658 4.979 4.320 0.002 0.000 0.291 523 A C 0.451 177.990 177.584 -0.075 0.000 1.048 523 A CA -0.155 51.737 52.037 -0.241 0.000 0.661 523 A CB 0.106 18.507 19.000 -0.999 0.000 1.288 523 A HN 0.985 nan 8.150 nan 0.000 0.424 524 A N 0.613 123.469 122.820 0.061 0.000 1.940 524 A HA -0.156 4.165 4.320 0.002 0.000 0.219 524 A C 1.926 179.516 177.584 0.011 0.000 1.176 524 A CA 2.123 54.198 52.037 0.063 0.000 0.631 524 A CB -0.655 18.423 19.000 0.131 0.000 0.814 524 A HN 1.172 nan 8.150 nan 0.000 0.446 525 R N -0.922 119.558 120.500 -0.035 0.000 2.241 525 R HA -0.023 4.318 4.340 0.002 0.000 0.224 525 R C 0.363 176.638 176.300 -0.043 0.000 1.101 525 R CA 1.529 57.604 56.100 -0.041 0.000 0.995 525 R CB -0.401 29.849 30.300 -0.083 0.000 0.870 525 R HN 0.335 nan 8.270 nan 0.000 0.463 526 N N -0.022 118.648 118.700 -0.051 0.000 2.214 526 N HA 0.129 4.871 4.740 0.002 0.000 0.214 526 N C -0.881 174.648 175.510 0.032 0.000 1.132 526 N CA -0.091 52.960 53.050 0.001 0.000 0.856 526 N CB 0.616 39.127 38.487 0.041 0.000 1.020 526 N HN 0.154 nan 8.380 nan 0.000 0.509 527 C N 0.647 119.950 119.300 0.005 0.000 2.529 527 C HA 0.648 5.109 4.460 0.002 0.000 0.329 527 C C 0.292 175.264 174.990 -0.029 0.000 1.194 527 C CA -0.850 58.169 59.018 0.002 0.000 1.779 527 C CB 1.135 28.871 27.740 -0.007 0.000 2.322 527 C HN 0.156 nan 8.230 nan 0.000 0.500 528 L N 1.404 122.595 121.223 -0.053 0.000 2.301 528 L HA 0.852 5.193 4.340 0.002 0.000 0.264 528 L C -0.912 175.857 176.870 -0.170 0.000 1.016 528 L CA -0.693 54.085 54.840 -0.104 0.000 0.821 528 L CB 1.755 43.756 42.059 -0.097 0.000 1.346 528 L HN 0.330 nan 8.230 nan 0.000 0.429 529 V N 0.891 120.654 119.914 -0.251 0.000 2.531 529 V HA 0.356 4.477 4.120 0.002 0.000 0.301 529 V C -0.480 175.421 176.094 -0.321 0.000 1.034 529 V CA -0.886 61.193 62.300 -0.368 0.000 0.865 529 V CB 1.645 33.035 31.823 -0.722 0.000 0.995 529 V HN 0.891 nan 8.190 nan 0.000 0.424 530 N N 3.204 121.753 118.700 -0.252 0.000 2.418 530 N HA 0.125 4.866 4.740 0.002 0.000 0.283 530 N C 0.898 176.312 175.510 -0.161 0.000 1.267 530 N CA -0.157 52.774 53.050 -0.198 0.000 0.975 530 N CB 0.308 38.720 38.487 -0.124 0.000 1.167 530 N HN 0.675 nan 8.380 nan 0.000 0.581 531 D N -1.144 119.198 120.400 -0.097 0.000 2.263 531 D HA -0.229 4.413 4.640 0.002 0.000 0.208 531 D C 0.704 176.995 176.300 -0.015 0.000 0.971 531 D CA 1.425 55.402 54.000 -0.039 0.000 0.867 531 D CB -0.265 40.537 40.800 0.004 0.000 0.929 531 D HN 0.703 nan 8.370 nan 0.000 0.492 532 Q N -0.558 119.226 119.800 -0.027 0.000 2.360 532 Q HA 0.253 4.595 4.340 0.002 0.000 0.202 532 Q C 0.935 176.924 176.000 -0.017 0.000 0.915 532 Q CA 0.401 56.199 55.803 -0.008 0.000 0.943 532 Q CB 0.683 29.418 28.738 -0.006 0.000 1.064 532 Q HN 0.523 nan 8.270 nan 0.000 0.511 533 G N 0.797 109.555 108.800 -0.071 0.000 2.143 533 G HA2 -0.238 3.723 3.960 0.002 0.000 0.249 533 G HA3 -0.238 3.723 3.960 0.002 0.000 0.249 533 G C 0.145 174.957 174.900 -0.147 0.000 0.981 533 G CA 0.008 45.039 45.100 -0.115 0.000 0.665 533 G HN 0.214 nan 8.290 nan 0.000 0.528 534 V N 0.998 120.836 119.914 -0.126 0.000 2.508 534 V HA 0.418 4.540 4.120 0.002 0.000 0.281 534 V C 1.096 177.103 176.094 -0.145 0.000 1.041 534 V CA -0.473 61.764 62.300 -0.104 0.000 1.016 534 V CB 1.610 33.391 31.823 -0.069 0.000 0.984 534 V HN 0.258 nan 8.190 nan 0.000 0.478 535 V N 6.215 126.056 119.914 -0.122 0.000 2.509 535 V HA 0.408 4.529 4.120 0.002 0.000 0.284 535 V C 0.209 176.266 176.094 -0.062 0.000 1.047 535 V CA -0.568 61.661 62.300 -0.118 0.000 0.952 535 V CB 1.177 32.940 31.823 -0.100 0.000 0.988 535 V HN 0.859 nan 8.190 nan 0.000 0.469 536 K N 3.119 123.486 120.400 -0.056 0.000 2.422 536 K HA 0.640 4.961 4.320 0.002 0.000 0.251 536 K C -1.345 175.268 176.600 0.021 0.000 0.933 536 K CA -0.860 55.419 56.287 -0.013 0.000 0.798 536 K CB 2.668 35.158 32.500 -0.017 0.000 1.238 536 K HN 0.381 nan 8.250 nan 0.000 0.428 537 V N 2.406 122.355 119.914 0.059 0.000 2.583 537 V HA 0.167 4.288 4.120 0.002 0.000 0.287 537 V C 0.373 176.638 176.094 0.285 0.000 1.051 537 V CA -0.047 62.335 62.300 0.138 0.000 1.010 537 V CB 1.047 32.941 31.823 0.118 0.000 0.988 537 V HN 0.997 nan 8.190 nan 0.000 0.478 538 S N 1.744 117.626 115.700 0.303 0.000 2.841 538 S HA 0.581 5.053 4.470 0.002 0.000 0.318 538 S C -0.253 174.466 174.600 0.197 0.000 1.127 538 S CA -0.556 57.793 58.200 0.247 0.000 0.883 538 S CB 1.452 64.687 63.200 0.059 0.000 1.271 538 S HN 0.646 nan 8.310 nan 0.000 0.567 539 D N 0.176 120.454 120.400 -0.203 0.000 2.751 539 D HA -0.120 4.521 4.640 0.002 0.000 0.233 539 D C -0.079 175.985 176.300 -0.394 0.000 1.149 539 D CA 1.234 55.071 54.000 -0.272 0.000 0.682 539 D CB -1.905 38.850 40.800 -0.076 0.000 1.068 539 D HN 0.489 nan 8.370 nan 0.000 0.429 560 P HA 0.149 nan 4.420 nan 0.000 0.230 560 P C 0.861 178.273 177.300 0.187 0.000 1.791 560 P CA 0.148 63.228 63.100 -0.033 0.000 1.020 560 P CB 0.400 31.990 31.700 -0.184 0.000 1.977 561 V N 2.336 122.457 119.914 0.344 0.000 2.282 561 V HA -0.282 3.840 4.120 0.002 0.000 0.249 561 V C 2.496 178.687 176.094 0.162 0.000 1.057 561 V CA 1.935 64.414 62.300 0.298 0.000 1.032 561 V CB -0.844 31.098 31.823 0.198 0.000 0.645 561 V HN 0.372 nan 8.190 nan 0.000 0.447 562 R N -1.347 119.267 120.500 0.190 0.000 2.285 562 R HA -0.105 4.236 4.340 0.002 0.000 0.213 562 R C 1.679 177.910 176.300 -0.115 0.000 1.068 562 R CA 1.112 57.168 56.100 -0.072 0.000 1.004 562 R CB -0.124 29.988 30.300 -0.314 0.000 0.873 562 R HN 0.584 nan 8.270 nan 0.000 0.467 563 W N 0.235 121.637 121.300 0.170 0.000 3.132 563 W HA 0.312 4.975 4.660 0.004 0.000 0.364 563 W C -0.278 176.384 176.519 0.238 0.000 1.129 563 W CA -0.310 57.182 57.345 0.245 0.000 1.815 563 W CB 0.582 30.142 29.460 0.168 0.000 1.099 563 W HN -0.131 nan 8.180 nan 0.000 0.605 564 S N 1.797 117.599 115.700 0.171 0.000 2.501 564 S HA 0.420 4.891 4.470 0.002 0.000 0.301 564 S C -2.141 171.919 174.600 -0.901 0.000 1.096 564 S CA -1.093 56.998 58.200 -0.181 0.000 1.063 564 S CB 2.190 65.385 63.200 -0.009 0.000 1.042 564 S HN -0.176 nan 8.310 nan 0.000 0.494 565 P HA 0.260 nan 4.420 nan 0.000 0.276 565 P C -2.124 174.616 177.300 -0.933 0.000 1.252 565 P CA -1.619 60.417 63.100 -1.773 0.000 0.802 565 P CB 0.111 31.257 31.700 -0.923 0.000 1.035 566 P HA -0.197 nan 4.420 nan 0.000 0.216 566 P C 1.377 178.428 177.300 -0.415 0.000 1.150 566 P CA 1.751 64.567 63.100 -0.472 0.000 0.837 566 P CB -0.167 31.347 31.700 -0.311 0.000 0.786 567 E N 0.284 120.295 120.200 -0.315 0.000 2.204 567 E HA -0.072 4.279 4.350 0.002 0.000 0.194 567 E C 1.914 178.369 176.600 -0.241 0.000 0.989 567 E CA 0.892 57.181 56.400 -0.186 0.000 0.824 567 E CB -1.311 28.387 29.700 -0.003 0.000 0.756 567 E HN 0.096 nan 8.360 nan 0.000 0.477 568 V N 1.687 121.390 119.914 -0.351 0.000 2.323 568 V HA -0.190 3.931 4.120 0.002 0.000 0.244 568 V C 2.651 178.552 176.094 -0.322 0.000 1.041 568 V CA 1.335 63.388 62.300 -0.411 0.000 1.025 568 V CB -0.438 31.064 31.823 -0.533 0.000 0.656 568 V HN 0.192 nan 8.190 nan 0.000 0.451 569 L N -1.147 119.876 121.223 -0.333 0.000 2.093 569 L HA -0.181 4.160 4.340 0.002 0.000 0.208 569 L C 2.421 179.073 176.870 -0.364 0.000 1.085 569 L CA 1.655 56.303 54.840 -0.319 0.000 0.755 569 L CB -0.410 41.472 42.059 -0.295 0.000 0.904 569 L HN 0.326 nan 8.230 nan 0.000 0.435 570 M N -2.127 117.174 119.600 -0.498 0.000 2.325 570 M HA -0.059 4.423 4.480 0.002 0.000 0.265 570 M C 1.185 177.158 176.300 -0.546 0.000 1.094 570 M CA 1.652 56.537 55.300 -0.692 0.000 1.161 570 M CB 0.128 31.988 32.600 -1.233 0.000 1.358 570 M HN 0.136 nan 8.290 nan 0.000 0.446 571 Y N -1.450 118.779 120.300 -0.118 0.000 2.563 571 Y HA 0.305 4.856 4.550 0.002 0.000 0.250 571 Y C 0.846 176.715 175.900 -0.052 0.000 1.126 571 Y CA -0.553 57.500 58.100 -0.078 0.000 1.231 571 Y CB 0.647 39.067 38.460 -0.066 0.000 1.288 571 Y HN 0.070 nan 8.280 nan 0.000 0.537 572 S N 1.069 116.780 115.700 0.019 0.000 3.587 572 S HA -0.262 4.210 4.470 0.002 0.000 0.337 572 S C 0.252 174.945 174.600 0.156 0.000 1.119 572 S CA 0.793 59.047 58.200 0.090 0.000 0.976 572 S CB -1.229 62.078 63.200 0.178 0.000 0.922 572 S HN 0.506 nan 8.310 nan 0.000 0.503 573 K N 1.131 121.545 120.400 0.024 0.000 2.183 573 K HA 0.358 4.679 4.320 0.002 0.000 0.272 573 K C -0.638 175.935 176.600 -0.045 0.000 1.113 573 K CA -0.219 56.103 56.287 0.059 0.000 0.949 573 K CB 0.002 32.543 32.500 0.068 0.000 1.365 573 K HN 0.120 nan 8.250 nan 0.000 0.420 574 F N 2.020 122.000 119.950 0.050 0.000 2.396 574 F HA 0.235 4.764 4.527 0.003 0.000 0.343 574 F C 0.848 176.672 175.800 0.040 0.000 1.104 574 F CA 0.145 58.175 58.000 0.051 0.000 1.161 574 F CB 1.532 40.560 39.000 0.046 0.000 1.146 574 F HN 0.530 nan 8.300 nan 0.000 0.522 575 S N -0.393 115.423 115.700 0.193 0.000 2.672 575 S HA 0.287 4.758 4.470 0.002 0.000 0.271 575 S C 0.664 175.347 174.600 0.137 0.000 1.171 575 S CA -0.192 58.087 58.200 0.132 0.000 0.817 575 S CB 0.849 64.098 63.200 0.083 0.000 1.150 575 S HN 0.595 nan 8.310 nan 0.000 0.478 576 S N 1.009 116.776 115.700 0.111 0.000 2.392 576 S HA -0.183 4.288 4.470 0.002 0.000 0.232 576 S C 1.406 176.076 174.600 0.116 0.000 1.041 576 S CA 1.171 59.449 58.200 0.131 0.000 1.026 576 S CB -0.703 62.553 63.200 0.093 0.000 0.845 576 S HN 0.632 nan 8.310 nan 0.000 0.465 577 K N 1.763 122.211 120.400 0.080 0.000 2.288 577 K HA 0.117 4.438 4.320 0.002 0.000 0.201 577 K C 2.520 179.207 176.600 0.145 0.000 1.048 577 K CA 1.139 57.469 56.287 0.072 0.000 0.956 577 K CB -0.726 31.806 32.500 0.054 0.000 0.746 577 K HN 0.740 nan 8.250 nan 0.000 0.461 578 S N 0.782 116.566 115.700 0.140 0.000 2.414 578 S HA -0.069 4.402 4.470 0.002 0.000 0.227 578 S C 1.463 176.233 174.600 0.282 0.000 1.022 578 S CA 0.735 59.025 58.200 0.150 0.000 0.958 578 S CB -0.076 63.121 63.200 -0.004 0.000 0.797 578 S HN 0.080 nan 8.310 nan 0.000 0.493 579 D N 1.864 122.447 120.400 0.305 0.000 2.144 579 D HA 0.023 4.664 4.640 0.002 0.000 0.199 579 D C 1.916 178.510 176.300 0.491 0.000 0.984 579 D CA 0.665 54.918 54.000 0.423 0.000 0.834 579 D CB -0.248 40.839 40.800 0.477 0.000 0.955 579 D HN 0.292 nan 8.370 nan 0.000 0.465 580 I N 0.305 121.011 120.570 0.226 0.000 2.163 580 I HA -0.249 3.923 4.170 0.002 0.000 0.243 580 I C 2.393 178.674 176.117 0.275 0.000 1.085 580 I CA 0.884 62.173 61.300 -0.017 0.000 1.347 580 I CB -0.996 36.869 38.000 -0.225 0.000 1.044 580 I HN 0.308 nan 8.210 nan 0.000 0.408 581 W N 2.382 123.790 121.300 0.179 0.000 2.335 581 W HA -0.263 4.398 4.660 0.002 0.000 0.311 581 W C 2.594 179.356 176.519 0.405 0.000 1.213 581 W CA 2.525 60.053 57.345 0.305 0.000 1.274 581 W CB -0.400 29.201 29.460 0.235 0.000 1.148 581 W HN 0.159 nan 8.180 nan 0.000 0.498 582 A N 0.075 123.328 122.820 0.722 0.000 1.933 582 A HA -0.243 4.079 4.320 0.002 0.000 0.218 582 A C 1.929 179.850 177.584 0.563 0.000 1.175 582 A CA 1.666 54.101 52.037 0.664 0.000 0.628 582 A CB -1.582 17.739 19.000 0.534 0.000 0.814 582 A HN 0.385 nan 8.150 nan 0.000 0.444 583 F N 1.244 121.423 119.950 0.382 0.000 2.134 583 F HA -0.027 4.501 4.527 0.002 0.000 0.299 583 F C 2.264 178.204 175.800 0.232 0.000 1.097 583 F CA 1.414 59.606 58.000 0.320 0.000 1.264 583 F CB -0.722 38.540 39.000 0.437 0.000 1.001 583 F HN 0.197 nan 8.300 nan 0.000 0.479 584 G N 0.168 109.036 108.800 0.113 0.000 2.446 584 G HA2 -0.249 3.713 3.960 0.002 0.000 0.217 584 G HA3 -0.249 3.713 3.960 0.002 0.000 0.217 584 G C 1.735 176.768 174.900 0.222 0.000 1.168 584 G CA 1.390 46.392 45.100 -0.162 0.000 0.771 584 G HN 0.348 nan 8.290 nan 0.000 0.551 585 V N 0.799 120.980 119.914 0.445 0.000 2.343 585 V HA -0.140 3.981 4.120 0.002 0.000 0.247 585 V C 2.670 178.953 176.094 0.315 0.000 1.051 585 V CA 1.566 64.045 62.300 0.298 0.000 1.036 585 V CB -0.538 31.309 31.823 0.041 0.000 0.654 585 V HN 0.345 nan 8.190 nan 0.000 0.451 586 L N -0.296 121.101 121.223 0.290 0.000 2.017 586 L HA -0.152 4.190 4.340 0.002 0.000 0.208 586 L C 2.300 179.205 176.870 0.058 0.000 1.073 586 L CA 1.968 56.935 54.840 0.213 0.000 0.745 586 L CB -0.695 41.446 42.059 0.137 0.000 0.894 586 L HN 0.232 nan 8.230 nan 0.000 0.432 587 M N -2.289 117.222 119.600 -0.149 0.000 2.106 587 M HA -0.301 4.180 4.480 0.002 0.000 0.259 587 M C 2.223 178.631 176.300 0.181 0.000 1.068 587 M CA 2.450 57.710 55.300 -0.066 0.000 1.100 587 M CB -0.780 31.685 32.600 -0.225 0.000 1.351 587 M HN 0.512 nan 8.290 nan 0.000 0.404 588 W N 1.577 122.906 121.300 0.047 0.000 2.358 588 W HA -0.176 4.485 4.660 0.002 0.000 0.303 588 W C 2.079 178.616 176.519 0.031 0.000 1.208 588 W CA 1.671 59.053 57.345 0.061 0.000 1.274 588 W CB -0.074 29.419 29.460 0.054 0.000 1.138 588 W HN 0.200 nan 8.180 nan 0.000 0.515 589 E N 0.162 120.564 120.200 0.338 0.000 2.058 589 E HA -0.280 4.071 4.350 0.002 0.000 0.194 589 E C 2.077 178.668 176.600 -0.015 0.000 0.997 589 E CA 1.997 58.511 56.400 0.190 0.000 0.801 589 E CB -0.556 29.331 29.700 0.312 0.000 0.746 589 E HN 0.386 nan 8.360 nan 0.000 0.450 590 I N 0.040 120.605 120.570 -0.009 0.000 2.142 590 I HA -0.292 3.880 4.170 0.002 0.000 0.240 590 I C 2.095 178.070 176.117 -0.236 0.000 1.078 590 I CA 1.344 62.566 61.300 -0.131 0.000 1.343 590 I CB -0.309 37.600 38.000 -0.152 0.000 1.046 590 I HN 0.109 nan 8.210 nan 0.000 0.405 591 Y N 0.689 120.878 120.300 -0.185 0.000 2.421 591 Y HA -0.165 4.386 4.550 0.002 0.000 0.292 591 Y C 2.725 178.437 175.900 -0.313 0.000 1.136 591 Y CA 1.326 59.300 58.100 -0.210 0.000 1.255 591 Y CB -0.240 38.107 38.460 -0.189 0.000 0.991 591 Y HN 0.236 nan 8.280 nan 0.000 0.552 592 S N -0.442 115.015 115.700 -0.404 0.000 2.605 592 S HA 0.071 4.542 4.470 0.002 0.000 0.217 592 S C 0.676 175.137 174.600 -0.231 0.000 0.958 592 S CA -0.122 57.779 58.200 -0.498 0.000 0.919 592 S CB -0.813 61.701 63.200 -1.143 0.000 0.780 592 S HN 0.433 nan 8.310 nan 0.000 0.507 593 L N 0.536 121.675 121.223 -0.140 0.000 3.678 593 L HA -0.228 4.113 4.340 0.002 0.000 0.425 593 L C 1.147 178.015 176.870 -0.003 0.000 1.240 593 L CA 0.243 55.065 54.840 -0.030 0.000 0.876 593 L CB -2.368 39.703 42.059 0.019 0.000 1.766 593 L HN 0.711 nan 8.230 nan 0.000 0.917 594 G N -1.106 107.689 108.800 -0.009 0.000 2.132 594 G HA2 -0.255 3.706 3.960 0.002 0.000 0.234 594 G HA3 -0.255 3.706 3.960 0.002 0.000 0.234 594 G C 0.353 175.313 174.900 0.100 0.000 0.989 594 G CA 0.341 45.482 45.100 0.068 0.000 0.676 594 G HN 0.459 nan 8.290 nan 0.000 0.522 595 K N -0.114 120.317 120.400 0.052 0.000 2.414 595 K HA 0.313 4.634 4.320 0.002 0.000 0.272 595 K C 1.002 177.780 176.600 0.296 0.000 0.993 595 K CA -0.104 56.267 56.287 0.141 0.000 0.964 595 K CB 0.513 33.071 32.500 0.097 0.000 0.925 595 K HN 0.376 nan 8.250 nan 0.000 0.487 596 M N 4.167 123.923 119.600 0.259 0.000 2.217 596 M HA 0.124 4.605 4.480 0.002 0.000 0.352 596 M C -2.246 174.140 176.300 0.144 0.000 1.376 596 M CA -1.525 53.915 55.300 0.233 0.000 1.107 596 M CB 0.713 33.425 32.600 0.188 0.000 1.723 596 M HN 0.199 nan 8.290 nan 0.000 0.461 597 P HA 0.009 nan 4.420 nan 0.000 0.268 597 P C -1.390 175.641 177.300 -0.449 0.000 1.204 597 P CA 0.510 63.158 63.100 -0.753 0.000 0.768 597 P CB -0.031 31.074 31.700 -0.991 0.000 0.842 598 Y N -0.067 119.952 120.300 -0.469 0.000 3.125 598 Y HA -0.260 4.291 4.550 0.002 0.000 0.200 598 Y C 1.648 177.448 175.900 -0.167 0.000 1.373 598 Y CA 0.766 58.725 58.100 -0.235 0.000 1.180 598 Y CB -2.682 35.752 38.460 -0.043 0.000 1.381 598 Y HN 0.522 nan 8.280 nan 0.000 0.501 599 E N 0.543 120.709 120.200 -0.057 0.000 2.219 599 E HA -0.229 4.122 4.350 0.002 0.000 0.198 599 E C 1.422 177.996 176.600 -0.044 0.000 0.998 599 E CA 1.705 58.112 56.400 0.011 0.000 0.818 599 E CB -0.124 29.627 29.700 0.084 0.000 0.741 599 E HN 0.721 nan 8.360 nan 0.000 0.477 600 R N -0.375 119.994 120.500 -0.218 0.000 2.362 600 R HA 0.221 4.562 4.340 0.002 0.000 0.227 600 R C -0.383 175.844 176.300 -0.123 0.000 0.905 600 R CA -0.224 55.741 56.100 -0.225 0.000 1.067 600 R CB 0.385 30.486 30.300 -0.332 0.000 1.078 600 R HN 0.032 nan 8.270 nan 0.000 0.516 601 F N 0.771 120.765 119.950 0.072 0.000 2.470 601 F HA 0.238 4.766 4.527 0.002 0.000 0.329 601 F C 1.269 177.107 175.800 0.062 0.000 1.072 601 F CA -1.669 56.373 58.000 0.070 0.000 0.989 601 F CB 1.030 40.076 39.000 0.076 0.000 1.193 601 F HN -0.155 nan 8.300 nan 0.000 0.481 602 T N -1.615 113.099 114.554 0.267 0.000 2.788 602 T HA 0.143 4.494 4.350 0.002 0.000 0.287 602 T C 1.091 175.855 174.700 0.108 0.000 1.007 602 T CA -0.617 61.572 62.100 0.149 0.000 1.005 602 T CB 0.588 69.513 68.868 0.094 0.000 1.012 602 T HN 0.419 nan 8.240 nan 0.000 0.530 603 N N 0.732 119.479 118.700 0.078 0.000 2.104 603 N HA -0.106 4.636 4.740 0.002 0.000 0.190 603 N C 2.229 177.723 175.510 -0.027 0.000 1.024 603 N CA 1.522 54.596 53.050 0.040 0.000 0.853 603 N CB -0.913 37.621 38.487 0.078 0.000 1.008 603 N HN 0.656 nan 8.380 nan 0.000 0.424 604 S N 1.055 116.739 115.700 -0.027 0.000 2.359 604 S HA -0.127 4.345 4.470 0.002 0.000 0.224 604 S C 1.791 176.309 174.600 -0.137 0.000 1.035 604 S CA 1.110 59.264 58.200 -0.076 0.000 1.018 604 S CB -0.224 62.942 63.200 -0.057 0.000 0.876 604 S HN 0.450 nan 8.310 nan 0.000 0.448 605 E N 0.464 120.591 120.200 -0.122 0.000 2.072 605 E HA -0.094 4.258 4.350 0.002 0.000 0.191 605 E C 2.226 178.659 176.600 -0.278 0.000 0.985 605 E CA 1.424 57.685 56.400 -0.232 0.000 0.801 605 E CB -0.283 29.324 29.700 -0.155 0.000 0.750 605 E HN 0.402 nan 8.360 nan 0.000 0.452 606 T N 1.029 115.469 114.554 -0.190 0.000 2.652 606 T HA -0.229 4.122 4.350 0.002 0.000 0.267 606 T C 2.027 176.516 174.700 -0.352 0.000 1.039 606 T CA 1.402 63.309 62.100 -0.322 0.000 1.153 606 T CB -0.355 68.284 68.868 -0.383 0.000 0.863 606 T HN 0.275 nan 8.240 nan 0.000 0.428 607 A N 1.611 124.268 122.820 -0.272 0.000 1.892 607 A HA -0.205 4.117 4.320 0.002 0.000 0.218 607 A C 2.225 179.651 177.584 -0.264 0.000 1.188 607 A CA 1.917 53.802 52.037 -0.255 0.000 0.631 607 A CB -0.638 18.239 19.000 -0.204 0.000 0.822 607 A HN 0.608 nan 8.150 nan 0.000 0.447 608 E N -1.254 118.769 120.200 -0.295 0.000 2.077 608 E HA -0.216 4.136 4.350 0.002 0.000 0.193 608 E C 1.922 178.313 176.600 -0.348 0.000 0.989 608 E CA 1.498 57.695 56.400 -0.337 0.000 0.800 608 E CB -0.304 29.144 29.700 -0.419 0.000 0.746 608 E HN 0.862 nan 8.360 nan 0.000 0.452 609 H N 0.111 119.002 119.070 -0.298 0.000 2.357 609 H HA -0.076 4.481 4.556 0.002 0.000 0.301 609 H C 2.101 177.327 175.328 -0.170 0.000 1.082 609 H CA 0.895 56.789 56.048 -0.255 0.000 1.342 609 H CB 0.180 29.726 29.762 -0.360 0.000 1.389 609 H HN 0.075 nan 8.280 nan 0.000 0.511 610 I N 0.768 121.275 120.570 -0.104 0.000 2.163 610 I HA -0.239 3.932 4.170 0.002 0.000 0.243 610 I C 2.580 178.655 176.117 -0.069 0.000 1.085 610 I CA 1.330 62.581 61.300 -0.082 0.000 1.347 610 I CB -1.312 36.579 38.000 -0.182 0.000 1.044 610 I HN 0.295 nan 8.210 nan 0.000 0.408 611 A N -0.180 122.559 122.820 -0.134 0.000 2.019 611 A HA -0.206 4.115 4.320 0.002 0.000 0.219 611 A C 2.083 179.625 177.584 -0.069 0.000 1.164 611 A CA 1.193 53.156 52.037 -0.123 0.000 0.644 611 A CB -0.573 18.327 19.000 -0.167 0.000 0.805 611 A HN 0.560 nan 8.150 nan 0.000 0.449 612 Q N -1.717 118.048 119.800 -0.059 0.000 2.403 612 Q HA 0.273 4.614 4.340 0.002 0.000 0.203 612 Q C 1.075 177.090 176.000 0.024 0.000 0.932 612 Q CA 0.354 56.144 55.803 -0.022 0.000 0.945 612 Q CB 0.154 28.873 28.738 -0.032 0.000 1.045 612 Q HN 0.855 nan 8.270 nan 0.000 0.511 613 G N 1.291 110.114 108.800 0.038 0.000 2.175 613 G HA2 -0.276 3.686 3.960 0.002 0.000 0.244 613 G HA3 -0.276 3.686 3.960 0.002 0.000 0.244 613 G C -0.036 174.921 174.900 0.095 0.000 0.982 613 G CA -0.058 45.084 45.100 0.069 0.000 0.641 613 G HN 0.378 nan 8.290 nan 0.000 0.527 614 L N 0.975 122.257 121.223 0.099 0.000 2.490 614 L HA 0.631 4.972 4.340 0.002 0.000 0.274 614 L C 0.430 177.365 176.870 0.110 0.000 1.201 614 L CA -0.210 54.704 54.840 0.122 0.000 0.869 614 L CB 0.352 42.493 42.059 0.138 0.000 1.123 614 L HN 0.172 nan 8.230 nan 0.000 0.484 615 R N 4.475 125.044 120.500 0.115 0.000 2.837 615 R HA 0.487 4.828 4.340 0.002 0.000 0.271 615 R C -1.102 175.162 176.300 -0.059 0.000 0.993 615 R CA -1.064 55.029 56.100 -0.011 0.000 0.931 615 R CB 1.401 31.766 30.300 0.108 0.000 1.206 615 R HN 0.658 nan 8.270 nan 0.000 0.474 616 L N 2.967 123.896 121.223 -0.491 0.000 2.499 616 L HA 0.059 4.401 4.340 0.002 0.000 0.273 616 L C 0.425 177.298 176.870 0.006 0.000 1.195 616 L CA -0.099 54.350 54.840 -0.651 0.000 0.882 616 L CB -0.244 40.899 42.059 -1.526 0.000 1.133 616 L HN 0.519 nan 8.230 nan 0.000 0.483 617 Y N 1.608 121.956 120.300 0.080 0.000 2.385 617 Y HA 0.178 4.730 4.550 0.002 0.000 0.346 617 Y C 0.542 176.518 175.900 0.127 0.000 1.270 617 Y CA -1.101 57.066 58.100 0.113 0.000 1.472 617 Y CB 0.218 38.685 38.460 0.012 0.000 1.354 617 Y HN 0.479 nan 8.280 nan 0.000 0.611 618 R N 3.355 123.689 120.500 -0.276 0.000 2.351 618 R HA 0.272 4.614 4.340 0.002 0.000 0.318 618 R C -2.600 173.606 176.300 -0.157 0.000 1.055 618 R CA -1.653 54.074 56.100 -0.622 0.000 0.968 618 R CB -0.049 29.611 30.300 -1.067 0.000 0.974 618 R HN 0.519 nan 8.270 nan 0.000 0.439 619 P HA 0.021 nan 4.420 nan 0.000 0.269 619 P C -0.255 176.981 177.300 -0.105 0.000 1.209 619 P CA 0.041 63.032 63.100 -0.183 0.000 0.776 619 P CB 0.584 32.076 31.700 -0.346 0.000 0.876 620 H N 0.825 119.908 119.070 0.021 0.000 2.387 620 H HA -0.116 4.441 4.556 0.002 0.000 0.299 620 H C 1.515 176.853 175.328 0.016 0.000 1.099 620 H CA 1.163 57.214 56.048 0.005 0.000 1.315 620 H CB -0.310 29.454 29.762 0.003 0.000 1.380 620 H HN 0.307 nan 8.280 nan 0.000 0.513 621 L N 0.116 121.439 121.223 0.166 0.000 2.465 621 L HA 0.046 4.388 4.340 0.002 0.000 0.224 621 L C 1.050 178.067 176.870 0.246 0.000 1.145 621 L CA -0.249 54.709 54.840 0.195 0.000 0.834 621 L CB -0.023 42.153 42.059 0.195 0.000 0.944 621 L HN 0.187 nan 8.230 nan 0.000 0.451 622 A N 0.205 123.074 122.820 0.082 0.000 2.320 622 A HA 0.433 4.754 4.320 0.002 0.000 0.287 622 A C 0.608 178.129 177.584 -0.105 0.000 1.181 622 A CA -0.411 51.501 52.037 -0.207 0.000 0.831 622 A CB 0.396 19.144 19.000 -0.420 0.000 1.102 622 A HN 0.270 nan 8.150 nan 0.000 0.513 623 S N 2.124 117.770 115.700 -0.090 0.000 2.608 623 S HA 0.146 4.618 4.470 0.002 0.000 0.261 623 S C 0.725 175.305 174.600 -0.032 0.000 1.314 623 S CA -0.167 58.011 58.200 -0.037 0.000 0.992 623 S CB 0.538 63.730 63.200 -0.014 0.000 0.935 623 S HN 0.661 nan 8.310 nan 0.000 0.564 624 E N 1.355 121.551 120.200 -0.006 0.000 2.118 624 E HA -0.150 4.201 4.350 0.002 0.000 0.195 624 E C 1.858 178.471 176.600 0.022 0.000 0.992 624 E CA 1.401 57.815 56.400 0.024 0.000 0.804 624 E CB -0.322 29.385 29.700 0.011 0.000 0.741 624 E HN 0.690 nan 8.360 nan 0.000 0.458 625 K N 0.397 120.792 120.400 -0.008 0.000 2.057 625 K HA -0.065 4.257 4.320 0.002 0.000 0.206 625 K C 2.289 178.860 176.600 -0.048 0.000 1.050 625 K CA 0.936 57.210 56.287 -0.022 0.000 0.935 625 K CB -0.094 32.398 32.500 -0.014 0.000 0.715 625 K HN -0.045 nan 8.250 nan 0.000 0.439 626 V N 0.621 120.488 119.914 -0.079 0.000 2.343 626 V HA -0.257 3.864 4.120 0.002 0.000 0.247 626 V C 2.048 178.053 176.094 -0.150 0.000 1.051 626 V CA 1.605 63.806 62.300 -0.166 0.000 1.036 626 V CB -0.522 31.080 31.823 -0.367 0.000 0.654 626 V HN 0.265 nan 8.190 nan 0.000 0.451 627 Y N 1.563 121.729 120.300 -0.223 0.000 2.224 627 Y HA -0.254 4.297 4.550 0.002 0.000 0.289 627 Y C 2.645 178.463 175.900 -0.137 0.000 1.146 627 Y CA 2.069 60.066 58.100 -0.171 0.000 1.182 627 Y CB -0.768 37.622 38.460 -0.115 0.000 0.983 627 Y HN 0.257 nan 8.280 nan 0.000 0.524 628 T N 1.131 115.592 114.554 -0.156 0.000 2.720 628 T HA -0.220 4.131 4.350 0.002 0.000 0.268 628 T C 2.034 176.606 174.700 -0.214 0.000 1.037 628 T CA 2.014 63.998 62.100 -0.193 0.000 1.144 628 T CB -0.445 68.366 68.868 -0.094 0.000 0.864 628 T HN 0.345 nan 8.240 nan 0.000 0.444 629 I N 1.733 122.191 120.570 -0.186 0.000 2.113 629 I HA -0.238 3.934 4.170 0.002 0.000 0.238 629 I C 2.706 178.638 176.117 -0.309 0.000 1.070 629 I CA 1.711 62.908 61.300 -0.171 0.000 1.332 629 I CB -0.510 37.441 38.000 -0.082 0.000 1.044 629 I HN 0.355 nan 8.210 nan 0.000 0.402 630 M N -0.464 118.879 119.600 -0.428 0.000 2.117 630 M HA -0.258 4.223 4.480 0.002 0.000 0.262 630 M C 2.508 177.974 176.300 -1.390 0.000 1.065 630 M CA 1.993 56.840 55.300 -0.755 0.000 1.114 630 M CB -1.158 31.094 32.600 -0.580 0.000 1.361 630 M HN 0.129 nan 8.290 nan 0.000 0.408 631 Y N 2.435 121.976 120.300 -1.264 0.000 2.224 631 Y HA -0.236 4.315 4.550 0.002 0.000 0.289 631 Y C 2.895 178.373 175.900 -0.703 0.000 1.146 631 Y CA 2.227 59.665 58.100 -1.102 0.000 1.182 631 Y CB -0.191 37.729 38.460 -0.899 0.000 0.983 631 Y HN 0.603 nan 8.280 nan 0.000 0.524 632 S N -1.813 113.635 115.700 -0.420 0.000 2.442 632 S HA -0.213 4.258 4.470 0.002 0.000 0.236 632 S C 1.862 176.278 174.600 -0.307 0.000 1.007 632 S CA 1.223 59.275 58.200 -0.248 0.000 0.965 632 S CB -1.357 61.756 63.200 -0.145 0.000 0.773 632 S HN 0.520 nan 8.310 nan 0.000 0.504 633 C N 0.205 119.171 119.300 -0.557 0.000 2.456 633 C HA 0.180 4.642 4.460 0.002 0.000 0.279 633 C C 1.216 175.986 174.990 -0.366 0.000 1.427 633 C CA -0.517 58.226 59.018 -0.459 0.000 1.778 633 C CB -1.575 25.834 27.740 -0.553 0.000 1.842 633 C HN 0.758 nan 8.230 nan 0.000 0.531 634 W N -0.068 120.899 121.300 -0.556 0.000 3.067 634 W HA 0.303 4.965 4.660 0.002 0.000 0.417 634 W C 0.856 177.191 176.519 -0.307 0.000 1.029 634 W CA -0.997 55.819 57.345 -0.881 0.000 1.992 634 W CB -1.535 27.128 29.460 -1.330 0.000 1.122 634 W HN 0.379 nan 8.180 nan 0.000 0.681 635 H N 1.758 120.821 119.070 -0.011 0.000 3.001 635 H HA -0.070 4.487 4.556 0.002 0.000 0.334 635 H C 1.385 176.835 175.328 0.202 0.000 1.034 635 H CA 1.416 57.498 56.048 0.056 0.000 1.420 635 H CB 0.995 30.775 29.762 0.031 0.000 1.405 635 H HN 0.200 nan 8.280 nan 0.000 0.593 636 E N 3.817 124.225 120.200 0.346 0.000 2.085 636 E HA -0.152 4.200 4.350 0.002 0.000 0.194 636 E C -0.188 176.587 176.600 0.292 0.000 0.994 636 E CA 1.068 57.649 56.400 0.301 0.000 0.801 636 E CB 0.183 29.993 29.700 0.184 0.000 0.743 636 E HN 0.490 nan 8.360 nan 0.000 0.453 637 K N 0.268 120.898 120.400 0.384 0.000 2.316 637 K HA 0.218 4.539 4.320 0.002 0.000 0.289 637 K C 0.519 177.144 176.600 0.041 0.000 1.070 637 K CA 0.032 56.390 56.287 0.119 0.000 0.928 637 K CB 1.515 34.005 32.500 -0.018 0.000 1.039 637 K HN 0.113 nan 8.250 nan 0.000 0.480 638 A N 3.952 126.806 122.820 0.057 0.000 1.908 638 A HA -0.230 4.091 4.320 0.002 0.000 0.218 638 A C 1.690 179.268 177.584 -0.010 0.000 1.181 638 A CA 1.999 54.067 52.037 0.051 0.000 0.627 638 A CB -0.358 18.669 19.000 0.045 0.000 0.818 638 A HN 0.946 nan 8.150 nan 0.000 0.445 639 D N -0.542 119.833 120.400 -0.042 0.000 2.309 639 D HA -0.157 4.484 4.640 0.002 0.000 0.212 639 D C 0.953 177.183 176.300 -0.116 0.000 0.968 639 D CA 1.086 55.048 54.000 -0.064 0.000 0.882 639 D CB -0.357 40.410 40.800 -0.055 0.000 0.918 639 D HN 0.491 nan 8.370 nan 0.000 0.503 640 E N 0.433 120.505 120.200 -0.213 0.000 2.474 640 E HA 0.089 4.440 4.350 0.002 0.000 0.194 640 E C 0.487 176.972 176.600 -0.192 0.000 1.041 640 E CA -0.082 56.119 56.400 -0.330 0.000 0.874 640 E CB 0.407 29.573 29.700 -0.889 0.000 0.914 640 E HN 0.391 nan 8.360 nan 0.000 0.498 641 R N 2.118 122.560 120.500 -0.096 0.000 2.539 641 R HA 0.165 4.506 4.340 0.002 0.000 0.275 641 R C -2.027 174.220 176.300 -0.089 0.000 1.077 641 R CA -1.366 54.706 56.100 -0.047 0.000 1.097 641 R CB 0.083 30.386 30.300 0.005 0.000 1.018 641 R HN -0.020 nan 8.270 nan 0.000 0.483 642 P HA 0.004 nan 4.420 nan 0.000 0.275 642 P C -0.366 176.818 177.300 -0.194 0.000 1.270 642 P CA -0.298 62.724 63.100 -0.130 0.000 0.791 642 P CB 0.463 32.086 31.700 -0.127 0.000 1.089 643 T N -3.344 111.107 114.554 -0.171 0.000 2.912 643 T HA 0.322 4.673 4.350 0.002 0.000 0.280 643 T C 1.033 175.576 174.700 -0.263 0.000 0.989 643 T CA -0.334 61.644 62.100 -0.203 0.000 0.995 643 T CB 0.020 68.844 68.868 -0.074 0.000 1.077 643 T HN 0.084 nan 8.240 nan 0.000 0.531 644 F N 0.137 120.027 119.950 -0.101 0.000 2.293 644 F HA 0.167 4.695 4.527 0.002 0.000 0.300 644 F C 2.558 178.281 175.800 -0.128 0.000 1.086 644 F CA 0.892 58.789 58.000 -0.172 0.000 1.375 644 F CB -0.453 38.426 39.000 -0.202 0.000 1.045 644 F HN 0.619 nan 8.300 nan 0.000 0.516 645 K N 0.822 121.268 120.400 0.076 0.000 2.026 645 K HA -0.170 4.151 4.320 0.002 0.000 0.208 645 K C 2.045 178.651 176.600 0.010 0.000 1.048 645 K CA 1.587 57.896 56.287 0.037 0.000 0.929 645 K CB -0.315 32.201 32.500 0.026 0.000 0.713 645 K HN 0.205 nan 8.250 nan 0.000 0.439 646 I N 1.045 121.605 120.570 -0.017 0.000 2.179 646 I HA -0.304 3.868 4.170 0.002 0.000 0.242 646 I C 2.187 178.291 176.117 -0.022 0.000 1.088 646 I CA 1.079 62.364 61.300 -0.026 0.000 1.357 646 I CB -0.222 37.751 38.000 -0.046 0.000 1.051 646 I HN 0.177 nan 8.210 nan 0.000 0.409 647 L N -0.128 121.069 121.223 -0.043 0.000 2.042 647 L HA -0.252 4.089 4.340 0.002 0.000 0.210 647 L C 2.572 179.460 176.870 0.030 0.000 1.076 647 L CA 1.041 55.873 54.840 -0.013 0.000 0.749 647 L CB -0.549 41.475 42.059 -0.058 0.000 0.893 647 L HN 0.295 nan 8.230 nan 0.000 0.432 648 L N -0.127 121.110 121.223 0.024 0.000 2.017 648 L HA -0.206 4.135 4.340 0.002 0.000 0.208 648 L C 2.861 179.753 176.870 0.038 0.000 1.073 648 L CA 2.229 57.092 54.840 0.037 0.000 0.745 648 L CB -0.691 41.386 42.059 0.030 0.000 0.894 648 L HN 0.406 nan 8.230 nan 0.000 0.432 649 S N -0.667 115.048 115.700 0.025 0.000 2.370 649 S HA -0.207 4.264 4.470 0.002 0.000 0.226 649 S C 1.874 176.488 174.600 0.022 0.000 1.033 649 S CA 1.358 59.571 58.200 0.022 0.000 1.011 649 S CB -0.912 62.296 63.200 0.013 0.000 0.852 649 S HN 0.553 nan 8.310 nan 0.000 0.457 650 N N 2.109 120.821 118.700 0.020 0.000 2.084 650 N HA 0.058 4.800 4.740 0.002 0.000 0.190 650 N C 1.768 177.299 175.510 0.034 0.000 1.030 650 N CA 1.602 54.663 53.050 0.018 0.000 0.849 650 N CB -0.661 37.831 38.487 0.008 0.000 1.012 650 N HN 0.496 nan 8.380 nan 0.000 0.423 651 I N 0.802 121.406 120.570 0.057 0.000 2.226 651 I HA -0.238 3.933 4.170 0.002 0.000 0.245 651 I C 2.023 178.178 176.117 0.063 0.000 1.100 651 I CA 0.854 62.202 61.300 0.079 0.000 1.374 651 I CB -0.204 37.870 38.000 0.123 0.000 1.057 651 I HN 0.071 nan 8.210 nan 0.000 0.413 652 L N 0.099 121.353 121.223 0.052 0.000 2.046 652 L HA -0.241 4.100 4.340 0.002 0.000 0.208 652 L C 2.185 179.076 176.870 0.035 0.000 1.077 652 L CA 1.231 56.096 54.840 0.043 0.000 0.747 652 L CB -0.685 41.396 42.059 0.036 0.000 0.896 652 L HN 0.247 nan 8.230 nan 0.000 0.432 653 D N -0.293 120.124 120.400 0.029 0.000 2.104 653 D HA -0.162 4.479 4.640 0.002 0.000 0.194 653 D C 2.299 178.613 176.300 0.025 0.000 0.994 653 D CA 1.247 55.261 54.000 0.023 0.000 0.830 653 D CB -0.184 40.626 40.800 0.016 0.000 0.959 653 D HN 0.099 nan 8.370 nan 0.000 0.452 654 V N 0.829 120.760 119.914 0.029 0.000 2.358 654 V HA -0.209 3.912 4.120 0.002 0.000 0.246 654 V C 2.543 178.661 176.094 0.040 0.000 1.047 654 V CA 1.133 63.451 62.300 0.030 0.000 1.035 654 V CB -0.378 31.462 31.823 0.027 0.000 0.658 654 V HN 0.207 nan 8.190 nan 0.000 0.452 655 M N -0.200 119.429 119.600 0.049 0.000 2.106 655 M HA -0.234 4.248 4.480 0.002 0.000 0.259 655 M C 1.967 178.291 176.300 0.039 0.000 1.068 655 M CA 1.999 57.330 55.300 0.051 0.000 1.100 655 M CB -0.635 31.996 32.600 0.052 0.000 1.351 655 M HN 0.339 nan 8.290 nan 0.000 0.404 656 D N 0.047 120.466 120.400 0.032 0.000 2.144 656 D HA -0.114 4.528 4.640 0.002 0.000 0.200 656 D C 1.768 178.082 176.300 0.024 0.000 0.978 656 D CA 1.182 55.198 54.000 0.026 0.000 0.833 656 D CB -0.196 40.618 40.800 0.022 0.000 0.961 656 D HN 0.475 nan 8.370 nan 0.000 0.470 657 E N 0.270 120.484 120.200 0.024 0.000 2.230 657 E HA -0.027 4.324 4.350 0.002 0.000 0.192 657 E C 1.062 177.676 176.600 0.024 0.000 0.987 657 E CA 0.451 56.863 56.400 0.021 0.000 0.841 657 E CB 0.150 29.861 29.700 0.017 0.000 0.783 657 E HN 0.338 nan 8.360 nan 0.000 0.481 658 E N 0.103 120.322 120.200 0.031 0.000 2.465 658 E HA 0.154 4.505 4.350 0.002 0.000 0.195 658 E C -0.149 176.474 176.600 0.037 0.000 1.028 658 E CA -0.201 56.220 56.400 0.036 0.000 0.899 658 E CB 0.982 30.710 29.700 0.047 0.000 1.032 658 E HN -0.107 nan 8.360 nan 0.000 0.468 659 S N 0.000 115.719 115.700 0.032 0.000 2.498 659 S HA 0.000 4.471 4.470 0.002 0.000 0.327 659 S CA 0.000 58.218 58.200 0.030 0.000 1.107 659 S CB 0.000 63.221 63.200 0.035 0.000 0.593 659 S HN 0.000 nan 8.310 nan 0.000 0.517