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 2exw_1_E DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.981 176.094 -0.188 0.000 1.182 2 V CA 0.000 62.180 62.300 -0.199 0.000 1.235 2 V CB 0.000 31.640 31.823 -0.305 0.000 1.184 3 R N 3.975 124.389 120.500 -0.143 0.000 2.532 3 R HA 0.738 5.078 4.340 0.000 0.000 0.297 3 R C -1.707 174.550 176.300 -0.073 0.000 0.984 3 R CA -0.874 55.167 56.100 -0.098 0.000 0.884 3 R CB 2.587 32.859 30.300 -0.046 0.000 1.182 3 R HN 0.508 nan 8.270 nan 0.000 0.442 4 L N 4.359 125.537 121.223 -0.075 0.000 2.280 4 L HA 0.417 4.757 4.340 0.000 0.000 0.287 4 L C -0.548 176.323 176.870 0.002 0.000 1.023 4 L CA -0.343 54.478 54.840 -0.031 0.000 0.819 4 L CB 1.410 43.441 42.059 -0.047 0.000 1.212 4 L HN 0.490 nan 8.230 nan 0.000 0.420 5 L N 5.741 126.973 121.223 0.014 0.000 2.462 5 L HA 0.335 4.676 4.340 0.000 0.000 0.255 5 L C -0.087 176.824 176.870 0.069 0.000 1.076 5 L CA -0.472 54.391 54.840 0.038 0.000 0.920 5 L CB 1.114 43.183 42.059 0.018 0.000 1.214 5 L HN 0.638 nan 8.230 nan 0.000 0.472 6 E N 2.451 122.729 120.200 0.130 0.000 2.344 6 E HA 0.266 4.616 4.350 0.000 0.000 0.270 6 E C -0.380 176.319 176.600 0.166 0.000 1.021 6 E CA -0.188 56.340 56.400 0.212 0.000 0.887 6 E CB 1.690 31.633 29.700 0.404 0.000 0.997 6 E HN 0.538 nan 8.360 nan 0.000 0.429 7 S N 1.370 117.160 115.700 0.151 0.000 2.894 7 S HA 0.675 5.145 4.470 0.000 0.000 0.298 7 S C 1.071 175.720 174.600 0.081 0.000 1.054 7 S CA -0.074 58.179 58.200 0.089 0.000 0.903 7 S CB 0.900 64.137 63.200 0.063 0.000 1.356 7 S HN 1.112 nan 8.310 nan 0.000 0.626 8 G N -0.346 108.476 108.800 0.037 0.000 2.189 8 G HA2 -0.110 3.850 3.960 0.000 0.000 0.267 8 G HA3 -0.110 3.850 3.960 0.000 0.000 0.267 8 G C 0.725 175.599 174.900 -0.044 0.000 0.975 8 G CA 0.524 45.630 45.100 0.010 0.000 0.644 8 G HN 1.373 nan 8.290 nan 0.000 0.537 9 G N -0.902 107.864 108.800 -0.056 0.000 2.651 9 G HA2 0.735 4.696 3.960 0.000 0.000 0.260 9 G HA3 0.735 4.696 3.960 0.000 0.000 0.260 9 G C 0.679 175.513 174.900 -0.110 0.000 1.216 9 G CA 0.954 45.989 45.100 -0.108 0.000 0.913 9 G HN 1.711 nan 8.290 nan 0.000 0.535 10 G N -1.458 107.265 108.800 -0.129 0.000 2.455 10 G HA2 0.414 4.375 3.960 0.000 0.000 0.223 10 G HA3 0.414 4.375 3.960 0.000 0.000 0.223 10 G C -1.731 173.099 174.900 -0.117 0.000 1.226 10 G CA -0.413 44.614 45.100 -0.122 0.000 0.948 10 G HN 1.097 nan 8.290 nan 0.000 0.478 11 L N 1.265 122.438 121.223 -0.084 0.000 2.275 11 L HA 0.772 5.112 4.340 0.000 0.000 0.288 11 L C 0.059 176.917 176.870 -0.020 0.000 1.046 11 L CA -0.823 53.988 54.840 -0.050 0.000 0.805 11 L CB 1.346 43.408 42.059 0.004 0.000 1.193 11 L HN 1.077 nan 8.230 nan 0.000 0.426 12 V N 2.791 122.700 119.914 -0.010 0.000 2.686 12 V HA 0.518 4.638 4.120 0.000 0.000 0.306 12 V C -0.646 175.458 176.094 0.018 0.000 1.065 12 V CA -0.910 61.385 62.300 -0.008 0.000 0.894 12 V CB 1.320 33.119 31.823 -0.040 0.000 1.004 12 V HN 0.854 nan 8.190 nan 0.000 0.424 13 Q N 3.087 122.899 119.800 0.020 0.000 2.304 13 Q HA 0.496 4.836 4.340 0.000 0.000 0.260 13 Q C -2.561 173.446 176.000 0.012 0.000 0.965 13 Q CA -1.680 54.139 55.803 0.025 0.000 0.898 13 Q CB 0.715 29.466 28.738 0.023 0.000 1.196 13 Q HN 0.558 nan 8.270 nan 0.000 0.402 14 P HA -0.094 nan 4.420 nan 0.000 0.257 14 P C 0.134 177.432 177.300 -0.003 0.000 1.153 14 P CA 1.965 65.070 63.100 0.007 0.000 0.762 14 P CB 0.025 31.732 31.700 0.011 0.000 0.743 15 G N 2.064 110.857 108.800 -0.011 0.000 2.452 15 G HA2 0.123 4.083 3.960 0.000 0.000 0.275 15 G HA3 0.123 4.083 3.960 0.000 0.000 0.275 15 G C 0.204 175.091 174.900 -0.022 0.000 1.131 15 G CA -0.438 44.650 45.100 -0.019 0.000 1.031 15 G HN 0.889 nan 8.290 nan 0.000 0.511 16 G N -1.356 107.429 108.800 -0.026 0.000 2.788 16 G HA2 0.896 4.857 3.960 0.000 0.000 0.293 16 G HA3 0.896 4.857 3.960 0.000 0.000 0.293 16 G C -0.733 174.144 174.900 -0.039 0.000 1.392 16 G CA 0.233 45.316 45.100 -0.029 0.000 0.810 16 G HN 1.059 nan 8.290 nan 0.000 0.508 17 S N -0.542 115.133 115.700 -0.041 0.000 2.536 17 S HA 0.753 5.224 4.470 0.000 0.000 0.287 17 S C -0.505 174.060 174.600 -0.059 0.000 1.101 17 S CA -0.619 57.550 58.200 -0.050 0.000 0.950 17 S CB 1.412 64.585 63.200 -0.045 0.000 1.056 17 S HN 0.916 nan 8.310 nan 0.000 0.481 18 L N -0.252 120.924 121.223 -0.078 0.000 2.327 18 L HA 0.777 5.118 4.340 0.000 0.000 0.258 18 L C -0.895 175.921 176.870 -0.090 0.000 1.024 18 L CA -0.944 53.841 54.840 -0.090 0.000 0.825 18 L CB 2.007 43.988 42.059 -0.130 0.000 1.386 18 L HN 0.591 nan 8.230 nan 0.000 0.417 19 K N 2.458 122.814 120.400 -0.072 0.000 2.753 19 K HA 0.480 4.801 4.320 0.000 0.000 0.185 19 K C -1.016 175.592 176.600 0.014 0.000 1.071 19 K CA -0.528 55.736 56.287 -0.038 0.000 0.999 19 K CB 0.622 33.097 32.500 -0.042 0.000 1.244 19 K HN 0.663 nan 8.250 nan 0.000 0.594 20 L N 1.631 122.824 121.223 -0.051 0.000 2.506 20 L HA 0.116 4.456 4.340 0.000 0.000 0.281 20 L C -0.037 177.017 176.870 0.307 0.000 1.228 20 L CA 0.235 55.088 54.840 0.021 0.000 0.850 20 L CB 0.733 42.658 42.059 -0.224 0.000 1.110 20 L HN 0.434 nan 8.230 nan 0.000 0.496 21 S N 0.948 116.876 115.700 0.379 0.000 2.672 21 S HA 0.361 4.831 4.470 0.000 0.000 0.291 21 S C -0.530 174.248 174.600 0.296 0.000 1.145 21 S CA -0.860 57.593 58.200 0.422 0.000 1.013 21 S CB 1.555 64.988 63.200 0.387 0.000 1.017 21 S HN 0.792 nan 8.310 nan 0.000 0.487 22 c N 2.300 121.016 118.600 0.193 0.000 2.264 22 c HA 0.900 5.470 4.570 0.000 0.000 0.324 22 c C 0.622 174.664 174.090 -0.081 0.000 1.267 22 c CA -0.728 55.627 56.329 0.044 0.000 1.618 22 c CB -1.036 41.419 42.510 -0.093 0.000 2.278 22 c HN 0.944 nan 8.230 nan 0.000 0.499 23 A N 4.096 126.877 122.820 -0.065 0.000 2.327 23 A HA 0.775 5.095 4.320 0.000 0.000 0.283 23 A C 0.435 177.949 177.584 -0.117 0.000 1.127 23 A CA 0.147 52.102 52.037 -0.137 0.000 0.810 23 A CB 0.395 19.343 19.000 -0.088 0.000 1.066 23 A HN 2.044 nan 8.150 nan 0.000 0.492 24 A N 1.673 124.361 122.820 -0.220 0.000 2.325 24 A HA 0.842 5.162 4.320 0.000 0.000 0.333 24 A C 0.083 177.675 177.584 0.014 0.000 1.155 24 A CA 0.135 52.148 52.037 -0.040 0.000 0.814 24 A CB 0.791 19.745 19.000 -0.078 0.000 1.206 24 A HN 2.195 nan 8.150 nan 0.000 0.482 25 S N -0.220 115.596 115.700 0.194 0.000 2.543 25 S HA 0.666 5.136 4.470 0.000 0.000 0.274 25 S C 0.198 174.928 174.600 0.216 0.000 1.149 25 S CA 0.135 58.425 58.200 0.150 0.000 0.866 25 S CB 0.987 64.213 63.200 0.043 0.000 1.111 25 S HN 2.646 nan 8.310 nan 0.000 0.457 26 G N 0.485 109.405 108.800 0.200 0.000 2.176 26 G HA2 0.064 4.024 3.960 0.000 0.000 0.232 26 G HA3 0.064 4.024 3.960 0.000 0.000 0.232 26 G C -0.258 174.818 174.900 0.293 0.000 0.986 26 G CA 0.552 45.743 45.100 0.153 0.000 0.643 26 G HN 2.112 nan 8.290 nan 0.000 0.522 27 F N -1.135 118.818 119.950 0.005 0.000 2.817 27 F HA 0.707 5.234 4.527 -0.000 0.000 0.317 27 F C -1.301 174.564 175.800 0.108 0.000 1.168 27 F CA -2.433 55.593 58.000 0.044 0.000 0.911 27 F CB 0.539 39.537 39.000 -0.003 0.000 1.337 27 F HN -0.027 nan 8.300 nan 0.000 0.464 28 D N 1.399 121.794 120.400 -0.007 0.000 2.393 28 D HA 0.153 4.793 4.640 0.000 0.000 0.232 28 D C 0.823 176.967 176.300 -0.260 0.000 1.192 28 D CA -0.014 53.934 54.000 -0.088 0.000 0.882 28 D CB 0.046 40.874 40.800 0.048 0.000 1.038 28 D HN 0.497 nan 8.370 nan 0.000 0.499 29 Y N 3.326 123.295 120.300 -0.552 0.000 2.040 29 Y HA -0.265 4.285 4.550 0.000 0.000 0.275 29 Y C 1.237 177.037 175.900 -0.167 0.000 1.171 29 Y CA 1.511 59.302 58.100 -0.516 0.000 1.123 29 Y CB -0.846 37.416 38.460 -0.329 0.000 0.963 29 Y HN 0.390 nan 8.280 nan 0.000 0.493 30 S N 0.279 115.903 115.700 -0.127 0.000 2.592 30 S HA 0.091 4.561 4.470 0.000 0.000 0.256 30 S C 0.931 175.466 174.600 -0.109 0.000 1.369 30 S CA 0.112 58.222 58.200 -0.151 0.000 0.984 30 S CB 0.893 64.047 63.200 -0.077 0.000 0.919 30 S HN 0.442 nan 8.310 nan 0.000 0.576 31 R N -2.075 118.348 120.500 -0.130 0.000 3.769 31 R HA -0.183 4.157 4.340 0.000 0.000 0.443 31 R C -0.898 175.308 176.300 -0.156 0.000 0.647 31 R CA 1.702 57.716 56.100 -0.144 0.000 1.563 31 R CB -1.893 28.279 30.300 -0.215 0.000 2.174 31 R HN 0.798 nan 8.270 nan 0.000 0.403 32 Y N -0.636 119.648 120.300 -0.028 0.000 2.342 32 Y HA 0.244 4.794 4.550 -0.000 0.000 0.334 32 Y C 0.361 176.304 175.900 0.072 0.000 1.067 32 Y CA -0.817 57.347 58.100 0.107 0.000 1.128 32 Y CB 0.873 39.385 38.460 0.086 0.000 1.200 32 Y HN -0.042 nan 8.280 nan 0.000 0.464 33 W N 5.646 127.160 121.300 0.357 0.000 2.365 33 W HA 0.291 4.951 4.660 0.000 0.000 0.371 33 W C -0.767 175.845 176.519 0.155 0.000 1.006 33 W CA -0.685 56.778 57.345 0.196 0.000 1.528 33 W CB 0.202 29.787 29.460 0.208 0.000 1.497 33 W HN 0.208 nan 8.180 nan 0.000 0.367 34 M N 3.028 122.747 119.600 0.199 0.000 2.217 34 M HA 0.228 4.708 4.480 0.000 0.000 0.354 34 M C 0.583 176.956 176.300 0.121 0.000 1.225 34 M CA 0.165 55.523 55.300 0.096 0.000 1.137 34 M CB 0.599 33.167 32.600 -0.053 0.000 1.576 34 M HN 0.398 nan 8.290 nan 0.000 0.461 35 S N 2.022 117.781 115.700 0.097 0.000 2.651 35 S HA 0.793 5.263 4.470 0.000 0.000 0.279 35 S C -1.479 173.142 174.600 0.035 0.000 1.148 35 S CA -0.868 57.459 58.200 0.212 0.000 0.837 35 S CB 1.665 65.224 63.200 0.599 0.000 1.138 35 S HN 0.699 nan 8.310 nan 0.000 0.478 36 W N -0.502 120.877 121.300 0.132 0.000 3.330 36 W HA 0.866 5.527 4.660 0.001 0.000 0.364 36 W C -0.576 175.923 176.519 -0.035 0.000 1.369 36 W CA -0.549 56.817 57.345 0.036 0.000 1.094 36 W CB 0.997 30.435 29.460 -0.038 0.000 1.857 36 W HN 0.677 nan 8.180 nan 0.000 0.646 37 V N 0.225 120.279 119.914 0.234 0.000 3.002 37 V HA 0.315 4.435 4.120 0.000 0.000 0.259 37 V C -1.236 174.817 176.094 -0.067 0.000 1.748 37 V CA -1.368 60.962 62.300 0.051 0.000 0.954 37 V CB 2.126 33.999 31.823 0.085 0.000 1.323 37 V HN 0.602 nan 8.190 nan 0.000 0.458 38 R N 2.703 123.059 120.500 -0.241 0.000 2.725 38 R HA 0.842 5.183 4.340 0.000 0.000 0.277 38 R C -1.268 174.846 176.300 -0.310 0.000 0.987 38 R CA -0.923 54.875 56.100 -0.504 0.000 0.901 38 R CB 2.474 32.163 30.300 -1.020 0.000 1.207 38 R HN 0.625 nan 8.270 nan 0.000 0.463 39 Q N 1.977 121.560 119.800 -0.362 0.000 2.327 39 Q HA 0.537 4.877 4.340 0.000 0.000 0.270 39 Q C -1.278 174.623 176.000 -0.163 0.000 1.022 39 Q CA -0.634 55.045 55.803 -0.206 0.000 0.773 39 Q CB 2.118 30.738 28.738 -0.197 0.000 1.251 39 Q HN 0.807 nan 8.270 nan 0.000 0.457 40 A N 5.174 127.938 122.820 -0.092 0.000 2.363 40 A HA 0.522 4.843 4.320 0.000 0.000 0.270 40 A C -2.324 175.245 177.584 -0.024 0.000 1.121 40 A CA -1.487 50.526 52.037 -0.040 0.000 0.800 40 A CB 0.071 19.064 19.000 -0.012 0.000 1.052 40 A HN 0.609 nan 8.150 nan 0.000 0.493 41 P HA 0.039 nan 4.420 nan 0.000 0.255 41 P C 1.181 178.487 177.300 0.010 0.000 1.151 41 P CA 2.402 65.505 63.100 0.004 0.000 0.767 41 P CB 0.175 31.890 31.700 0.026 0.000 0.736 42 G N 2.352 111.155 108.800 0.006 0.000 2.328 42 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 42 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 42 G C 0.617 175.521 174.900 0.008 0.000 1.014 42 G CA 0.204 45.310 45.100 0.010 0.000 0.620 42 G HN 0.469 nan 8.290 nan 0.000 0.530 43 K N 0.910 121.313 120.400 0.005 0.000 2.583 43 K HA 0.585 4.905 4.320 0.000 0.000 0.266 43 K C 1.279 177.882 176.600 0.005 0.000 1.037 43 K CA 0.231 56.523 56.287 0.007 0.000 0.996 43 K CB -0.312 32.192 32.500 0.008 0.000 1.307 43 K HN 0.397 nan 8.250 nan 0.000 0.502 44 G N -0.257 108.551 108.800 0.013 0.000 2.702 44 G HA2 0.534 4.494 3.960 0.000 0.000 0.254 44 G HA3 0.534 4.494 3.960 0.000 0.000 0.254 44 G C -0.871 174.043 174.900 0.025 0.000 1.380 44 G CA -0.637 44.476 45.100 0.022 0.000 1.042 44 G HN 0.204 nan 8.290 nan 0.000 0.557 45 L N -0.579 120.676 121.223 0.053 0.000 2.334 45 L HA 0.588 4.929 4.340 0.000 0.000 0.275 45 L C 0.010 176.927 176.870 0.079 0.000 1.036 45 L CA -0.428 54.455 54.840 0.071 0.000 0.807 45 L CB 1.792 43.938 42.059 0.145 0.000 1.231 45 L HN 0.327 nan 8.230 nan 0.000 0.438 46 K N 1.129 121.560 120.400 0.052 0.000 2.443 46 K HA 0.284 4.604 4.320 0.000 0.000 0.252 46 K C -1.675 174.981 176.600 0.093 0.000 0.933 46 K CA -0.571 55.764 56.287 0.080 0.000 0.792 46 K CB 2.058 34.577 32.500 0.032 0.000 1.185 46 K HN 0.527 nan 8.250 nan 0.000 0.425 47 W N 5.856 127.170 121.300 0.024 0.000 2.481 47 W HA 0.122 4.782 4.660 0.000 0.000 0.320 47 W C 0.088 176.635 176.519 0.047 0.000 1.209 47 W CA -0.469 56.905 57.345 0.047 0.000 1.400 47 W CB 0.249 29.804 29.460 0.157 0.000 1.361 47 W HN 0.582 nan 8.180 nan 0.000 0.456 48 I N 4.853 125.044 120.570 -0.633 0.000 2.193 48 I HA 0.169 4.339 4.170 0.000 0.000 0.240 48 I C 1.605 177.034 176.117 -1.147 0.000 1.084 48 I CA 1.304 62.129 61.300 -0.791 0.000 1.365 48 I CB -1.474 36.047 38.000 -0.799 0.000 1.064 48 I HN 0.520 nan 8.210 nan 0.000 0.410 49 G N -0.374 107.578 108.800 -1.413 0.000 2.495 49 G HA2 0.553 4.513 3.960 0.000 0.000 0.294 49 G HA3 0.553 4.513 3.960 0.000 0.000 0.294 49 G C -1.398 173.426 174.900 -0.128 0.000 1.397 49 G CA -0.397 43.965 45.100 -1.229 0.000 0.790 49 G HN 0.234 nan 8.290 nan 0.000 0.486 50 E N -1.465 118.934 120.200 0.332 0.000 2.450 50 E HA 0.775 5.125 4.350 0.000 0.000 0.272 50 E C -1.372 175.368 176.600 0.234 0.000 0.967 50 E CA -1.142 55.542 56.400 0.473 0.000 0.818 50 E CB 2.901 32.993 29.700 0.654 0.000 1.401 50 E HN 0.843 nan 8.360 nan 0.000 0.450 51 I N 2.984 123.686 120.570 0.219 0.000 2.604 51 I HA 0.057 4.228 4.170 0.000 0.000 0.260 51 I C -1.100 174.828 176.117 -0.315 0.000 1.371 51 I CA -0.539 60.754 61.300 -0.011 0.000 1.015 51 I CB 0.584 38.583 38.000 -0.002 0.000 1.395 51 I HN 0.782 nan 8.210 nan 0.000 0.498 52 N N 7.242 125.389 118.700 -0.921 0.000 2.058 52 N HA -0.113 4.627 4.740 0.000 0.000 0.272 52 N C -1.879 173.150 175.510 -0.802 0.000 1.224 52 N CA 0.085 52.119 53.050 -1.694 0.000 0.826 52 N CB 0.137 37.335 38.487 -2.148 0.000 1.062 52 N HN 0.295 nan 8.380 nan 0.000 0.472 53 P HA -0.263 nan 4.420 nan 0.000 0.226 53 P C 1.008 178.146 177.300 -0.270 0.000 1.154 53 P CA 2.722 65.582 63.100 -0.399 0.000 0.918 53 P CB 0.020 31.525 31.700 -0.326 0.000 0.790 54 V N -5.783 113.981 119.914 -0.251 0.000 3.621 54 V HA 0.227 4.347 4.120 0.000 0.000 0.285 54 V C 0.641 176.660 176.094 -0.126 0.000 1.346 54 V CA 0.428 62.637 62.300 -0.151 0.000 1.104 54 V CB -1.019 30.734 31.823 -0.117 0.000 0.913 54 V HN 0.207 nan 8.190 nan 0.000 0.432 55 S N 0.380 115.977 115.700 -0.172 0.000 3.490 55 S HA -0.206 4.264 4.470 0.000 0.000 0.301 55 S C 0.929 175.479 174.600 -0.084 0.000 1.233 55 S CA 0.939 59.073 58.200 -0.111 0.000 0.914 55 S CB -2.692 60.488 63.200 -0.034 0.000 1.047 55 S HN 1.415 nan 8.310 nan 0.000 0.602 56 S N -1.063 114.565 115.700 -0.120 0.000 2.622 56 S HA 0.524 4.994 4.470 0.000 0.000 0.236 56 S C 0.192 174.757 174.600 -0.058 0.000 0.956 56 S CA 0.073 58.231 58.200 -0.070 0.000 0.971 56 S CB 0.415 63.576 63.200 -0.065 0.000 0.782 56 S HN 0.557 nan 8.310 nan 0.000 0.468 57 T N 2.256 116.763 114.554 -0.079 0.000 3.291 57 T HA 0.484 4.835 4.350 0.000 0.000 0.344 57 T C -1.366 173.330 174.700 -0.006 0.000 1.293 57 T CA -0.557 61.536 62.100 -0.012 0.000 1.108 57 T CB 1.264 70.152 68.868 0.032 0.000 1.231 57 T HN 0.316 nan 8.240 nan 0.000 0.474 58 I N 3.639 124.239 120.570 0.050 0.000 2.590 58 I HA 0.336 4.507 4.170 0.000 0.000 0.283 58 I C -1.219 174.859 176.117 -0.065 0.000 1.154 58 I CA -0.938 60.352 61.300 -0.017 0.000 1.067 58 I CB 1.724 39.741 38.000 0.028 0.000 1.243 58 I HN 0.454 nan 8.210 nan 0.000 0.451 59 N N 5.080 123.736 118.700 -0.073 0.000 2.362 59 N HA 0.708 5.448 4.740 0.000 0.000 0.299 59 N C -1.180 174.200 175.510 -0.217 0.000 1.170 59 N CA -0.565 52.520 53.050 0.059 0.000 0.825 59 N CB 1.801 40.472 38.487 0.308 0.000 1.299 59 N HN 0.345 nan 8.380 nan 0.000 0.502 60 Y N -1.115 119.309 120.300 0.206 0.000 2.693 60 Y HA 0.500 5.051 4.550 0.001 0.000 0.331 60 Y C 0.907 176.877 175.900 0.116 0.000 1.092 60 Y CA -0.883 57.187 58.100 -0.050 0.000 1.131 60 Y CB 0.572 39.089 38.460 0.095 0.000 1.318 60 Y HN 0.395 nan 8.280 nan 0.000 0.510 61 T N -1.579 113.109 114.554 0.223 0.000 2.810 61 T HA 0.296 4.647 4.350 0.000 0.000 0.277 61 T C -2.630 172.232 174.700 0.269 0.000 0.973 61 T CA -2.148 60.148 62.100 0.326 0.000 0.949 61 T CB 0.480 69.508 68.868 0.266 0.000 1.075 61 T HN 0.205 nan 8.240 nan 0.000 0.537 62 P HA 0.108 nan 4.420 nan 0.000 0.238 62 P C -0.656 176.715 177.300 0.119 0.000 1.434 62 P CA 0.293 63.481 63.100 0.148 0.000 1.292 62 P CB -0.765 31.012 31.700 0.128 0.000 1.804 63 S N 1.942 117.704 115.700 0.102 0.000 2.614 63 S HA 0.425 4.895 4.470 0.000 0.000 0.288 63 S C -0.127 174.413 174.600 -0.101 0.000 1.137 63 S CA -1.038 57.166 58.200 0.007 0.000 0.992 63 S CB 0.852 64.089 63.200 0.062 0.000 1.026 63 S HN 0.008 nan 8.310 nan 0.000 0.486 64 L N 3.550 124.693 121.223 -0.133 0.000 2.498 64 L HA -0.029 4.312 4.340 0.000 0.000 0.293 64 L C 1.723 178.470 176.870 -0.204 0.000 1.271 64 L CA -0.170 54.585 54.840 -0.142 0.000 0.831 64 L CB -0.182 41.805 42.059 -0.120 0.000 1.091 64 L HN 0.912 nan 8.230 nan 0.000 0.535 65 K N 1.125 121.434 120.400 -0.152 0.000 2.559 65 K HA -0.298 4.022 4.320 0.000 0.000 0.127 65 K C 0.178 176.641 176.600 -0.227 0.000 0.683 65 K CA 2.410 58.604 56.287 -0.155 0.000 0.847 65 K CB -0.482 31.944 32.500 -0.123 0.000 0.294 65 K HN 0.630 nan 8.250 nan 0.000 1.049 66 D N 0.202 120.472 120.400 -0.216 0.000 2.738 66 D HA 0.122 4.762 4.640 0.000 0.000 0.246 66 D C 0.775 176.906 176.300 -0.281 0.000 1.270 66 D CA -0.130 53.734 54.000 -0.227 0.000 0.833 66 D CB 0.649 41.367 40.800 -0.137 0.000 1.040 66 D HN 0.173 nan 8.370 nan 0.000 0.487 67 K N 0.003 120.129 120.400 -0.456 0.000 2.001 67 K HA -0.049 4.271 4.320 0.000 0.000 0.214 67 K C 0.138 176.420 176.600 -0.530 0.000 1.050 67 K CA 1.012 56.907 56.287 -0.653 0.000 0.934 67 K CB -0.089 31.680 32.500 -1.219 0.000 0.718 67 K HN 0.236 nan 8.250 nan 0.000 0.443 68 F N -0.404 119.446 119.950 -0.166 0.000 2.470 68 F HA 0.465 4.992 4.527 0.001 0.000 0.329 68 F C 0.492 176.216 175.800 -0.126 0.000 1.072 68 F CA -1.090 56.842 58.000 -0.115 0.000 0.989 68 F CB 1.354 40.343 39.000 -0.018 0.000 1.193 68 F HN -0.240 nan 8.300 nan 0.000 0.481 69 I N 3.750 124.497 120.570 0.294 0.000 2.700 69 I HA 0.213 4.383 4.170 0.000 0.000 0.272 69 I C -0.951 175.382 176.117 0.360 0.000 1.293 69 I CA -0.126 61.338 61.300 0.273 0.000 0.989 69 I CB 0.851 38.929 38.000 0.129 0.000 1.301 69 I HN 0.450 nan 8.210 nan 0.000 0.525 70 I N 3.599 124.471 120.570 0.504 0.000 2.471 70 I HA 0.214 4.385 4.170 0.000 0.000 0.286 70 I C 0.678 176.983 176.117 0.313 0.000 1.079 70 I CA 0.334 61.872 61.300 0.397 0.000 1.398 70 I CB 1.024 39.211 38.000 0.310 0.000 1.403 70 I HN 0.508 nan 8.210 nan 0.000 0.530 71 S N 7.505 123.412 115.700 0.344 0.000 2.595 71 S HA 0.736 5.206 4.470 0.000 0.000 0.281 71 S C -0.818 173.989 174.600 0.346 0.000 1.117 71 S CA -0.975 57.406 58.200 0.301 0.000 0.873 71 S CB 2.909 66.276 63.200 0.277 0.000 1.108 71 S HN 0.779 nan 8.310 nan 0.000 0.477 72 R N 0.883 121.535 120.500 0.252 0.000 2.725 72 R HA 0.493 4.833 4.340 0.000 0.000 0.277 72 R C -2.150 174.269 176.300 0.198 0.000 0.987 72 R CA -0.425 55.785 56.100 0.185 0.000 0.901 72 R CB 1.922 32.275 30.300 0.088 0.000 1.207 72 R HN 0.716 nan 8.270 nan 0.000 0.463 73 D N 2.549 123.047 120.400 0.164 0.000 2.456 73 D HA 0.199 4.839 4.640 0.000 0.000 0.287 73 D C 0.001 176.384 176.300 0.139 0.000 1.186 73 D CA -0.495 53.600 54.000 0.158 0.000 0.916 73 D CB 0.572 41.489 40.800 0.194 0.000 1.029 73 D HN 0.527 nan 8.370 nan 0.000 0.498 74 N N 1.654 120.460 118.700 0.176 0.000 2.182 74 N HA -0.239 4.502 4.740 0.000 0.000 0.192 74 N C 1.563 177.141 175.510 0.114 0.000 1.007 74 N CA 1.342 54.528 53.050 0.226 0.000 0.873 74 N CB -0.044 38.505 38.487 0.102 0.000 0.998 74 N HN 0.513 nan 8.380 nan 0.000 0.436 75 A N 0.484 123.340 122.820 0.061 0.000 2.067 75 A HA -0.068 4.253 4.320 0.000 0.000 0.219 75 A C 1.683 179.261 177.584 -0.011 0.000 1.158 75 A CA 1.181 53.233 52.037 0.025 0.000 0.661 75 A CB -0.008 19.011 19.000 0.032 0.000 0.801 75 A HN 0.325 nan 8.150 nan 0.000 0.452 76 K N -0.694 119.681 120.400 -0.041 0.000 2.469 76 K HA 0.190 4.511 4.320 0.000 0.000 0.204 76 K C -0.902 175.557 176.600 -0.236 0.000 1.047 76 K CA 0.050 56.283 56.287 -0.090 0.000 1.072 76 K CB 0.543 33.020 32.500 -0.038 0.000 0.863 76 K HN 0.189 nan 8.250 nan 0.000 0.530 77 D N 1.862 122.042 120.400 -0.365 0.000 2.802 77 D HA -0.150 4.490 4.640 0.000 0.000 0.229 77 D C -1.084 174.628 176.300 -0.981 0.000 1.203 77 D CA 1.273 54.694 54.000 -0.965 0.000 0.712 77 D CB -0.734 39.696 40.800 -0.615 0.000 0.973 77 D HN 0.095 nan 8.370 nan 0.000 0.407 78 T N 0.214 114.317 114.554 -0.752 0.000 2.952 78 T HA 0.550 4.900 4.350 0.000 0.000 0.305 78 T C -0.441 174.000 174.700 -0.432 0.000 1.064 78 T CA -0.712 61.075 62.100 -0.522 0.000 1.008 78 T CB 2.009 70.609 68.868 -0.447 0.000 1.078 78 T HN 0.108 nan 8.240 nan 0.000 0.459 79 L N 2.693 123.734 121.223 -0.304 0.000 2.400 79 L HA 0.768 5.108 4.340 0.000 0.000 0.264 79 L C -1.462 175.260 176.870 -0.248 0.000 1.061 79 L CA -0.413 54.324 54.840 -0.171 0.000 0.799 79 L CB 0.868 42.846 42.059 -0.134 0.000 1.240 79 L HN 0.724 nan 8.230 nan 0.000 0.461 80 Y N 1.601 122.118 120.300 0.362 0.000 2.588 80 Y HA 0.669 5.220 4.550 0.001 0.000 0.343 80 Y C -1.264 174.960 175.900 0.540 0.000 1.065 80 Y CA -1.100 57.243 58.100 0.405 0.000 1.038 80 Y CB 2.070 40.670 38.460 0.233 0.000 1.297 80 Y HN 0.424 nan 8.280 nan 0.000 0.467 81 L N 2.281 123.797 121.223 0.489 0.000 2.580 81 L HA 0.414 4.754 4.340 0.000 0.000 0.266 81 L C -1.660 175.220 176.870 0.017 0.000 0.955 81 L CA -0.531 54.383 54.840 0.124 0.000 0.886 81 L CB 2.043 43.775 42.059 -0.546 0.000 1.263 81 L HN 0.669 nan 8.230 nan 0.000 0.406 82 Q N 6.296 126.135 119.800 0.065 0.000 2.413 82 Q HA 0.599 4.939 4.340 0.000 0.000 0.258 82 Q C -0.982 175.048 176.000 0.051 0.000 1.037 82 Q CA -0.341 55.478 55.803 0.027 0.000 0.764 82 Q CB 1.733 30.489 28.738 0.031 0.000 1.217 82 Q HN 0.609 nan 8.270 nan 0.000 0.490 83 I N 1.067 121.643 120.570 0.009 0.000 2.331 83 I HA 0.439 4.610 4.170 0.000 0.000 0.292 83 I C 0.142 176.246 176.117 -0.022 0.000 0.998 83 I CA -0.592 60.747 61.300 0.064 0.000 1.267 83 I CB 1.221 39.260 38.000 0.065 0.000 1.386 83 I HN 0.381 nan 8.210 nan 0.000 0.476 84 S N 3.877 119.548 115.700 -0.047 0.000 2.568 84 S HA 0.557 5.027 4.470 0.000 0.000 0.293 84 S C -0.433 174.119 174.600 -0.080 0.000 1.089 84 S CA -1.080 57.082 58.200 -0.062 0.000 0.945 84 S CB 1.914 65.078 63.200 -0.062 0.000 1.077 84 S HN 0.693 nan 8.310 nan 0.000 0.485 85 K N 0.230 120.592 120.400 -0.064 0.000 3.372 85 K HA -0.119 4.201 4.320 0.000 0.000 0.272 85 K C 0.057 176.623 176.600 -0.056 0.000 1.037 85 K CA 0.481 56.731 56.287 -0.062 0.000 0.777 85 K CB -1.976 30.476 32.500 -0.080 0.000 1.347 85 K HN 0.886 nan 8.250 nan 0.000 0.460 86 V N -0.783 119.108 119.914 -0.038 0.000 2.924 86 V HA 0.562 4.682 4.120 0.000 0.000 0.305 86 V C 0.616 176.705 176.094 -0.008 0.000 1.073 86 V CA -0.148 62.140 62.300 -0.020 0.000 1.098 86 V CB 1.316 33.127 31.823 -0.020 0.000 1.000 86 V HN 0.541 nan 8.190 nan 0.000 0.484 87 R N 1.586 122.091 120.500 0.008 0.000 2.810 87 R HA 0.537 4.877 4.340 0.000 0.000 0.266 87 R C 0.704 177.023 176.300 0.033 0.000 1.061 87 R CA -0.086 56.023 56.100 0.015 0.000 0.943 87 R CB 1.166 31.470 30.300 0.008 0.000 1.237 87 R HN 0.752 nan 8.270 nan 0.000 0.459 88 S N -0.842 114.880 115.700 0.036 0.000 2.603 88 S HA -0.056 4.414 4.470 0.000 0.000 0.229 88 S C 0.614 175.246 174.600 0.054 0.000 0.972 88 S CA 0.874 59.102 58.200 0.048 0.000 0.935 88 S CB -0.131 63.096 63.200 0.046 0.000 0.769 88 S HN 0.648 nan 8.310 nan 0.000 0.536 89 E N 1.732 121.964 120.200 0.053 0.000 2.230 89 E HA 0.019 4.369 4.350 0.000 0.000 0.192 89 E C 0.724 177.378 176.600 0.090 0.000 0.987 89 E CA 0.863 57.300 56.400 0.061 0.000 0.841 89 E CB -0.037 29.694 29.700 0.052 0.000 0.783 89 E HN 0.608 nan 8.360 nan 0.000 0.481 90 D N -0.013 120.454 120.400 0.111 0.000 2.336 90 D HA 0.011 4.651 4.640 0.000 0.000 0.228 90 D C -0.252 176.155 176.300 0.178 0.000 1.120 90 D CA 0.230 54.340 54.000 0.184 0.000 0.839 90 D CB 0.194 41.117 40.800 0.206 0.000 0.932 90 D HN -0.077 nan 8.370 nan 0.000 0.509 91 T N 1.273 115.895 114.554 0.113 0.000 2.737 91 T HA 0.533 4.883 4.350 0.000 0.000 0.296 91 T C 0.132 174.900 174.700 0.113 0.000 0.922 91 T CA -0.084 62.074 62.100 0.096 0.000 1.079 91 T CB 0.823 69.732 68.868 0.069 0.000 0.892 91 T HN 0.251 nan 8.240 nan 0.000 0.514 92 A N 3.605 126.525 122.820 0.167 0.000 2.428 92 A HA 0.615 4.935 4.320 0.000 0.000 0.304 92 A C -2.049 175.623 177.584 0.147 0.000 1.085 92 A CA -0.832 51.269 52.037 0.106 0.000 0.605 92 A CB 0.373 19.373 19.000 -0.000 0.000 1.393 92 A HN 0.623 nan 8.150 nan 0.000 0.541 93 L N 0.766 121.958 121.223 -0.052 0.000 2.276 93 L HA 0.669 5.009 4.340 0.000 0.000 0.286 93 L C -1.447 175.255 176.870 -0.281 0.000 1.061 93 L CA -0.140 54.619 54.840 -0.135 0.000 0.807 93 L CB 0.074 41.943 42.059 -0.317 0.000 1.177 93 L HN 0.508 nan 8.230 nan 0.000 0.429 94 Y N 5.415 125.574 120.300 -0.234 0.000 2.369 94 Y HA 0.461 5.012 4.550 0.000 0.000 0.337 94 Y C -0.722 175.276 175.900 0.163 0.000 0.961 94 Y CA -0.449 57.579 58.100 -0.121 0.000 1.186 94 Y CB 0.858 39.199 38.460 -0.200 0.000 1.139 94 Y HN 0.475 nan 8.280 nan 0.000 0.494 95 Y N 1.858 122.380 120.300 0.370 0.000 2.488 95 Y HA 0.601 5.151 4.550 0.001 0.000 0.325 95 Y C 0.242 176.469 175.900 0.545 0.000 1.204 95 Y CA -2.167 56.190 58.100 0.428 0.000 1.229 95 Y CB 1.290 40.005 38.460 0.424 0.000 1.274 95 Y HN 0.619 nan 8.280 nan 0.000 0.493 96 c N 0.367 119.203 118.600 0.393 0.000 2.535 96 c HA 1.008 5.579 4.570 0.000 0.000 0.319 96 c C -0.297 173.745 174.090 -0.079 0.000 1.171 96 c CA -0.705 55.541 56.329 -0.137 0.000 1.394 96 c CB 0.163 42.111 42.510 -0.938 0.000 1.990 96 c HN 1.074 nan 8.230 nan 0.000 0.466 97 A N 3.820 126.567 122.820 -0.122 0.000 2.312 97 A HA 0.954 5.274 4.320 0.000 0.000 0.310 97 A C -0.511 177.048 177.584 -0.041 0.000 1.139 97 A CA -0.797 51.154 52.037 -0.145 0.000 0.886 97 A CB 1.201 19.994 19.000 -0.345 0.000 1.350 97 A HN 1.066 nan 8.150 nan 0.000 0.479 98 R N 0.966 121.444 120.500 -0.037 0.000 2.393 98 R HA 0.529 4.869 4.340 0.000 0.000 0.315 98 R C -1.816 174.582 176.300 0.163 0.000 0.952 98 R CA -0.363 55.763 56.100 0.042 0.000 0.842 98 R CB 0.541 30.743 30.300 -0.162 0.000 1.163 98 R HN 0.693 nan 8.270 nan 0.000 0.450 99 L N 5.304 126.727 121.223 0.333 0.000 2.292 99 L HA 0.396 4.736 4.340 0.000 0.000 0.284 99 L C -0.568 176.656 176.870 0.589 0.000 1.065 99 L CA -0.312 54.762 54.840 0.390 0.000 0.806 99 L CB 0.798 43.071 42.059 0.356 0.000 1.175 99 L HN 0.648 nan 8.230 nan 0.000 0.431 100 Y N 3.098 123.541 120.300 0.238 0.000 3.246 100 Y HA 0.610 5.161 4.550 0.001 0.000 0.281 100 Y C -1.005 174.307 175.900 -0.980 0.000 1.948 100 Y CA -0.843 57.128 58.100 -0.215 0.000 1.035 100 Y CB 1.594 40.072 38.460 0.030 0.000 1.620 100 Y HN 0.441 nan 8.280 nan 0.000 0.500 101 Y N -2.030 117.417 120.300 -1.422 0.000 2.814 101 Y HA 0.644 5.194 4.550 0.001 0.000 0.348 101 Y C -0.321 175.073 175.900 -0.843 0.000 1.245 101 Y CA -0.803 56.308 58.100 -1.648 0.000 1.086 101 Y CB 0.589 38.032 38.460 -1.695 0.000 1.373 101 Y HN 0.617 nan 8.280 nan 0.000 0.451 102 G N -0.368 108.144 108.800 -0.481 0.000 2.560 102 G HA2 0.099 4.060 3.960 0.000 0.000 0.212 102 G HA3 0.099 4.060 3.960 0.000 0.000 0.212 102 G C -0.153 174.777 174.900 0.050 0.000 2.038 102 G CA -0.160 44.819 45.100 -0.202 0.000 0.728 102 G HN 0.574 nan 8.290 nan 0.000 0.784 103 Y N 1.701 121.975 120.300 -0.042 0.000 2.680 103 Y HA 0.230 4.780 4.550 0.000 0.000 0.303 103 Y C 2.247 178.151 175.900 0.007 0.000 1.166 103 Y CA 0.342 58.422 58.100 -0.033 0.000 1.344 103 Y CB -0.173 38.213 38.460 -0.124 0.000 1.002 103 Y HN 0.577 nan 8.280 nan 0.000 0.537 104 G N -2.168 106.715 108.800 0.138 0.000 2.231 104 G HA2 -0.256 3.705 3.960 0.000 0.000 0.206 104 G HA3 -0.256 3.705 3.960 0.000 0.000 0.206 104 G C -0.259 174.697 174.900 0.095 0.000 0.996 104 G CA -0.546 44.489 45.100 -0.109 0.000 0.645 104 G HN 0.156 nan 8.290 nan 0.000 0.498 105 Y N 1.513 121.779 120.300 -0.057 0.000 2.613 105 Y HA 0.529 5.079 4.550 0.000 0.000 0.354 105 Y C 0.913 176.796 175.900 -0.027 0.000 1.063 105 Y CA -1.755 56.360 58.100 0.025 0.000 1.384 105 Y CB -0.524 37.951 38.460 0.026 0.000 1.199 105 Y HN 0.245 nan 8.280 nan 0.000 0.517 106 W N 4.073 125.240 121.300 -0.222 0.000 2.186 106 W HA 0.137 4.797 4.660 0.001 0.000 0.355 106 W C -0.026 176.364 176.519 -0.215 0.000 1.293 106 W CA 0.142 57.299 57.345 -0.315 0.000 1.316 106 W CB -0.225 28.968 29.460 -0.444 0.000 1.212 106 W HN 0.440 nan 8.180 nan 0.000 0.610 107 Y N -1.825 118.436 120.300 -0.064 0.000 2.705 107 Y HA 0.619 5.169 4.550 0.000 0.000 0.332 107 Y C -1.600 174.095 175.900 -0.342 0.000 1.221 107 Y CA -3.711 54.294 58.100 -0.158 0.000 1.059 107 Y CB -0.082 38.386 38.460 0.014 0.000 1.298 107 Y HN 0.221 nan 8.280 nan 0.000 0.459 108 F N 2.025 122.096 119.950 0.202 0.000 2.371 108 F HA 0.328 4.855 4.527 0.000 0.000 0.363 108 F C 1.013 176.712 175.800 -0.169 0.000 1.122 108 F CA -0.258 57.667 58.000 -0.125 0.000 1.129 108 F CB 1.083 39.742 39.000 -0.569 0.000 1.173 108 F HN 0.700 nan 8.300 nan 0.000 0.489 109 D N 2.176 122.565 120.400 -0.018 0.000 2.087 109 D HA -0.031 4.609 4.640 0.000 0.000 0.201 109 D C -0.169 176.108 176.300 -0.038 0.000 0.980 109 D CA 1.437 55.362 54.000 -0.125 0.000 0.849 109 D CB 0.393 41.207 40.800 0.024 0.000 1.001 109 D HN 0.127 nan 8.370 nan 0.000 0.452 110 V N 1.059 120.945 119.914 -0.047 0.000 2.409 110 V HA 0.307 4.427 4.120 0.000 0.000 0.290 110 V C -1.137 174.991 176.094 0.056 0.000 1.017 110 V CA -0.833 61.464 62.300 -0.004 0.000 0.841 110 V CB 1.084 32.797 31.823 -0.183 0.000 1.003 110 V HN 0.162 nan 8.190 nan 0.000 0.426 111 W N 2.755 123.966 121.300 -0.149 0.000 2.376 111 W HA 0.695 5.355 4.660 -0.000 0.000 0.322 111 W C 1.018 177.428 176.519 -0.182 0.000 1.160 111 W CA -0.180 57.061 57.345 -0.173 0.000 1.218 111 W CB 0.728 30.001 29.460 -0.311 0.000 1.205 111 W HN 0.728 nan 8.180 nan 0.000 0.559 112 G N 0.758 109.630 108.800 0.120 0.000 2.570 112 G HA2 0.414 4.374 3.960 0.000 0.000 0.276 112 G HA3 0.414 4.374 3.960 0.000 0.000 0.276 112 G C 0.673 175.619 174.900 0.077 0.000 1.346 112 G CA -0.066 45.077 45.100 0.072 0.000 1.034 112 G HN 0.670 nan 8.290 nan 0.000 0.512 113 A N -0.867 122.015 122.820 0.104 0.000 2.010 113 A HA 0.597 4.917 4.320 0.000 0.000 0.204 113 A C 1.244 179.017 177.584 0.315 0.000 1.364 113 A CA 1.886 53.996 52.037 0.122 0.000 0.622 113 A CB -0.824 18.232 19.000 0.093 0.000 0.983 113 A HN 2.105 nan 8.150 nan 0.000 0.491 114 G N -3.880 105.108 108.800 0.313 0.000 2.430 114 G HA2 0.526 4.487 3.960 0.000 0.000 0.300 114 G HA3 0.526 4.487 3.960 0.000 0.000 0.300 114 G C -1.063 173.961 174.900 0.208 0.000 1.330 114 G CA 0.509 45.824 45.100 0.358 0.000 0.813 114 G HN 1.121 nan 8.290 nan 0.000 0.487 115 T N -0.633 114.008 114.554 0.146 0.000 3.393 115 T HA 0.563 4.913 4.350 0.000 0.000 0.359 115 T C -1.083 173.643 174.700 0.044 0.000 1.380 115 T CA -0.182 61.969 62.100 0.084 0.000 1.132 115 T CB 1.273 70.209 68.868 0.114 0.000 1.284 115 T HN 0.725 nan 8.240 nan 0.000 0.477 116 T N 3.674 118.218 114.554 -0.017 0.000 2.795 116 T HA 0.593 4.944 4.350 0.000 0.000 0.282 116 T C -0.301 174.347 174.700 -0.086 0.000 0.980 116 T CA -0.521 61.559 62.100 -0.034 0.000 1.012 116 T CB 1.226 70.055 68.868 -0.064 0.000 0.936 116 T HN 0.475 nan 8.240 nan 0.000 0.457 117 V N 4.615 124.478 119.914 -0.085 0.000 2.304 117 V HA 0.378 4.498 4.120 0.000 0.000 0.278 117 V C 0.256 176.304 176.094 -0.076 0.000 1.018 117 V CA -0.917 61.286 62.300 -0.162 0.000 0.814 117 V CB 1.071 32.666 31.823 -0.380 0.000 1.021 117 V HN 1.083 nan 8.190 nan 0.000 0.440 118 T N 2.152 116.655 114.554 -0.085 0.000 2.756 118 T HA 0.597 4.948 4.350 0.000 0.000 0.290 118 T C -0.335 174.354 174.700 -0.018 0.000 0.985 118 T CA -0.668 61.402 62.100 -0.050 0.000 0.955 118 T CB 1.371 70.164 68.868 -0.125 0.000 0.930 118 T HN 0.235 nan 8.240 nan 0.000 0.451 119 V N 3.005 122.934 119.914 0.025 0.000 2.389 119 V HA 0.701 4.822 4.120 0.000 0.000 0.264 119 V C 0.440 176.586 176.094 0.087 0.000 1.049 119 V CA -0.324 62.000 62.300 0.040 0.000 0.932 119 V CB 0.047 31.890 31.823 0.034 0.000 1.011 119 V HN 1.117 nan 8.190 nan 0.000 0.475 120 S N 2.965 118.729 115.700 0.106 0.000 2.597 120 S HA 0.279 4.749 4.470 0.000 0.000 0.274 120 S C 0.676 175.356 174.600 0.132 0.000 1.132 120 S CA 0.074 58.361 58.200 0.145 0.000 0.835 120 S CB 1.704 65.064 63.200 0.267 0.000 1.092 120 S HN 0.671 nan 8.310 nan 0.000 0.457 121 S N 1.728 117.482 115.700 0.090 0.000 2.489 121 S HA 0.284 4.755 4.470 0.000 0.000 0.228 121 S C 1.436 176.072 174.600 0.060 0.000 0.995 121 S CA 0.491 58.726 58.200 0.058 0.000 0.934 121 S CB -0.672 62.542 63.200 0.024 0.000 0.771 121 S HN 1.113 nan 8.310 nan 0.000 0.522 122 A N 2.269 125.135 122.820 0.077 0.000 2.125 122 A HA 0.222 4.542 4.320 0.000 0.000 0.379 122 A C 0.534 178.178 177.584 0.100 0.000 1.349 122 A CA 0.524 52.569 52.037 0.014 0.000 1.105 122 A CB 0.010 18.895 19.000 -0.192 0.000 1.141 122 A HN 0.398 nan 8.150 nan 0.000 0.541 123 K N -1.265 119.205 120.400 0.116 0.000 2.435 123 K HA 0.481 4.802 4.320 0.000 0.000 0.251 123 K C -0.969 175.789 176.600 0.262 0.000 0.954 123 K CA -0.303 56.071 56.287 0.146 0.000 0.820 123 K CB 2.016 34.558 32.500 0.070 0.000 1.292 123 K HN 0.770 nan 8.250 nan 0.000 0.436 124 T N -0.800 113.888 114.554 0.224 0.000 2.832 124 T HA 0.241 4.591 4.350 0.000 0.000 0.296 124 T C -0.024 174.812 174.700 0.227 0.000 0.968 124 T CA -0.394 61.867 62.100 0.269 0.000 1.107 124 T CB 0.930 69.915 68.868 0.195 0.000 0.916 124 T HN 0.317 nan 8.240 nan 0.000 0.517 125 T N 5.523 120.237 114.554 0.266 0.000 2.930 125 T HA 0.411 4.761 4.350 0.000 0.000 0.313 125 T C -2.643 172.108 174.700 0.085 0.000 1.019 125 T CA -1.242 60.955 62.100 0.160 0.000 1.004 125 T CB 1.173 70.119 68.868 0.131 0.000 0.987 125 T HN 0.463 nan 8.240 nan 0.000 0.456 126 P HA 0.091 nan 4.420 nan 0.000 0.266 126 P C -2.510 174.754 177.300 -0.059 0.000 1.186 126 P CA -0.933 62.174 63.100 0.011 0.000 0.767 126 P CB -0.143 31.583 31.700 0.043 0.000 0.820 127 P HA 0.197 nan 4.420 nan 0.000 0.281 127 P C -0.691 176.547 177.300 -0.103 0.000 1.281 127 P CA -0.353 62.710 63.100 -0.062 0.000 0.811 127 P CB 0.966 32.567 31.700 -0.165 0.000 1.154 128 S N -0.512 115.095 115.700 -0.156 0.000 2.502 128 S HA 0.421 4.891 4.470 0.000 0.000 0.304 128 S C -0.519 173.751 174.600 -0.550 0.000 1.097 128 S CA -0.582 57.404 58.200 -0.356 0.000 1.045 128 S CB 0.866 63.820 63.200 -0.411 0.000 1.019 128 S HN 0.164 nan 8.310 nan 0.000 0.481 129 V N 4.728 124.345 119.914 -0.494 0.000 2.370 129 V HA 0.408 4.529 4.120 0.000 0.000 0.283 129 V C -1.454 174.435 176.094 -0.342 0.000 1.023 129 V CA -0.552 61.533 62.300 -0.359 0.000 0.857 129 V CB 0.626 32.344 31.823 -0.175 0.000 0.985 129 V HN 0.800 nan 8.190 nan 0.000 0.443 130 Y N 6.494 126.813 120.300 0.033 0.000 2.464 130 Y HA 0.413 4.963 4.550 0.001 0.000 0.326 130 Y C -2.045 173.884 175.900 0.048 0.000 0.969 130 Y CA -3.721 54.402 58.100 0.039 0.000 1.270 130 Y CB 1.103 39.586 38.460 0.037 0.000 1.103 130 Y HN 0.467 nan 8.280 nan 0.000 0.491 131 P HA 0.018 nan 4.420 nan 0.000 0.264 131 P C -0.664 176.709 177.300 0.123 0.000 1.183 131 P CA 0.360 63.547 63.100 0.145 0.000 0.763 131 P CB 1.288 33.064 31.700 0.127 0.000 0.807 132 L N 2.484 123.764 121.223 0.095 0.000 2.324 132 L HA 0.556 4.897 4.340 0.000 0.000 0.274 132 L C 0.625 177.482 176.870 -0.022 0.000 1.012 132 L CA -0.757 54.114 54.840 0.052 0.000 0.859 132 L CB 1.332 43.429 42.059 0.064 0.000 1.224 132 L HN 0.352 nan 8.230 nan 0.000 0.429 133 A N 4.373 127.187 122.820 -0.009 0.000 2.282 133 A HA 0.892 5.212 4.320 0.000 0.000 0.319 133 A C -2.350 175.238 177.584 0.007 0.000 1.121 133 A CA -1.416 50.596 52.037 -0.041 0.000 0.836 133 A CB 0.309 19.365 19.000 0.093 0.000 1.146 133 A HN 0.425 nan 8.150 nan 0.000 0.494 134 P HA 0.286 nan 4.420 nan 0.000 0.271 134 P C 0.706 178.048 177.300 0.070 0.000 1.233 134 P CA 0.158 63.289 63.100 0.051 0.000 0.789 134 P CB 0.303 32.060 31.700 0.096 0.000 0.951 135 G N -0.147 108.682 108.800 0.048 0.000 2.712 135 G HA2 0.049 4.009 3.960 0.000 0.000 0.258 135 G HA3 0.049 4.009 3.960 0.000 0.000 0.258 135 G C 0.917 175.849 174.900 0.053 0.000 1.241 135 G CA -0.270 44.856 45.100 0.043 0.000 0.923 135 G HN 0.419 nan 8.290 nan 0.000 0.548 136 S N -0.084 115.640 115.700 0.040 0.000 2.461 136 S HA 0.080 4.550 4.470 0.000 0.000 0.228 136 S C 1.972 176.589 174.600 0.029 0.000 1.005 136 S CA 0.633 58.855 58.200 0.036 0.000 0.942 136 S CB 0.162 63.378 63.200 0.027 0.000 0.776 136 S HN 0.837 nan 8.310 nan 0.000 0.514 137 A N 1.499 124.334 122.820 0.026 0.000 2.840 137 A HA 0.632 4.952 4.320 0.000 0.000 0.269 137 A C 0.776 178.375 177.584 0.025 0.000 1.439 137 A CA -0.292 51.757 52.037 0.020 0.000 1.083 137 A CB -0.810 18.199 19.000 0.015 0.000 1.019 137 A HN 0.350 nan 8.150 nan 0.000 0.607 138 A N 0.647 123.488 122.820 0.035 0.000 2.569 138 A HA 0.367 4.687 4.320 0.000 0.000 0.288 138 A C 1.146 178.750 177.584 0.034 0.000 1.326 138 A CA 0.569 52.634 52.037 0.046 0.000 0.978 138 A CB -0.724 18.316 19.000 0.066 0.000 1.054 138 A HN 1.400 nan 8.150 nan 0.000 0.558 139 A N 3.379 126.217 122.820 0.029 0.000 2.728 139 A HA 0.490 4.810 4.320 0.000 0.000 0.258 139 A C 1.231 178.829 177.584 0.024 0.000 1.454 139 A CA 0.326 52.376 52.037 0.020 0.000 1.146 139 A CB -1.042 17.967 19.000 0.015 0.000 0.985 139 A HN 1.975 nan 8.150 nan 0.000 0.603 140 A N 0.573 123.414 122.820 0.034 0.000 2.802 140 A HA 0.343 4.663 4.320 0.000 0.000 0.291 140 A C 1.159 178.758 177.584 0.025 0.000 1.609 140 A CA 0.725 52.786 52.037 0.041 0.000 1.132 140 A CB -1.202 17.825 19.000 0.044 0.000 0.930 140 A HN 1.373 nan 8.150 nan 0.000 0.583 141 A N 2.236 125.069 122.820 0.021 0.000 2.260 141 A HA 0.504 4.824 4.320 0.000 0.000 0.278 141 A C 1.910 179.502 177.584 0.013 0.000 1.269 141 A CA 0.341 52.386 52.037 0.013 0.000 0.824 141 A CB -0.490 18.515 19.000 0.009 0.000 1.238 141 A HN 1.740 nan 8.150 nan 0.000 0.507 142 S N -0.960 114.744 115.700 0.007 0.000 2.392 142 S HA -0.126 4.344 4.470 0.000 0.000 0.232 142 S C 0.719 175.324 174.600 0.008 0.000 1.041 142 S CA 1.493 59.697 58.200 0.006 0.000 1.026 142 S CB -0.422 62.780 63.200 0.002 0.000 0.845 142 S HN 0.507 nan 8.310 nan 0.000 0.465 143 M N 1.252 120.855 119.600 0.005 0.000 2.393 143 M HA 0.580 5.060 4.480 0.000 0.000 0.316 143 M C -1.033 175.269 176.300 0.005 0.000 1.087 143 M CA -0.967 54.333 55.300 -0.000 0.000 0.937 143 M CB 1.834 34.424 32.600 -0.016 0.000 1.668 143 M HN 0.083 nan 8.290 nan 0.000 0.438 144 V N 3.388 123.308 119.914 0.010 0.000 2.417 144 V HA 0.597 4.717 4.120 0.000 0.000 0.291 144 V C -0.547 175.506 176.094 -0.068 0.000 1.024 144 V CA -0.042 62.268 62.300 0.017 0.000 0.861 144 V CB 1.937 33.836 31.823 0.128 0.000 0.985 144 V HN 0.931 nan 8.190 nan 0.000 0.436 145 T N 8.550 123.050 114.554 -0.089 0.000 2.767 145 T HA 0.623 4.973 4.350 0.000 0.000 0.284 145 T C -0.006 174.570 174.700 -0.206 0.000 0.973 145 T CA -0.200 61.808 62.100 -0.153 0.000 0.996 145 T CB 0.891 69.697 68.868 -0.105 0.000 0.927 145 T HN 0.576 nan 8.240 nan 0.000 0.456 146 L N 1.430 122.459 121.223 -0.323 0.000 2.606 146 L HA 1.041 5.381 4.340 0.000 0.000 0.255 146 L C 0.503 177.237 176.870 -0.227 0.000 1.501 146 L CA -1.410 53.213 54.840 -0.361 0.000 1.593 146 L CB 0.610 42.285 42.059 -0.639 0.000 2.049 146 L HN 0.812 nan 8.230 nan 0.000 0.576 147 G N -0.378 108.345 108.800 -0.129 0.000 2.329 147 G HA2 0.328 4.288 3.960 0.000 0.000 0.308 147 G HA3 0.328 4.288 3.960 0.000 0.000 0.308 147 G C -1.439 173.670 174.900 0.348 0.000 1.587 147 G CA -0.336 44.891 45.100 0.210 0.000 0.978 147 G HN 0.994 nan 8.290 nan 0.000 0.685 148 c N 0.694 119.582 118.600 0.480 0.000 2.493 148 c HA 0.902 5.472 4.570 0.000 0.000 0.326 148 c C -0.198 173.982 174.090 0.151 0.000 1.200 148 c CA -1.264 55.204 56.329 0.232 0.000 1.739 148 c CB 0.918 43.492 42.510 0.107 0.000 2.300 148 c HN 1.370 nan 8.230 nan 0.000 0.500 149 L N 4.408 125.710 121.223 0.132 0.000 2.280 149 L HA 0.731 5.072 4.340 0.000 0.000 0.287 149 L C -0.466 176.446 176.870 0.070 0.000 1.023 149 L CA -0.261 54.658 54.840 0.131 0.000 0.819 149 L CB 1.256 43.422 42.059 0.178 0.000 1.212 149 L HN 0.738 nan 8.230 nan 0.000 0.420 150 V N 5.869 125.823 119.914 0.067 0.000 2.347 150 V HA 0.586 4.707 4.120 0.000 0.000 0.280 150 V C -0.143 176.039 176.094 0.146 0.000 1.021 150 V CA -0.646 61.673 62.300 0.032 0.000 0.847 150 V CB 1.059 32.884 31.823 0.003 0.000 0.990 150 V HN 0.864 nan 8.190 nan 0.000 0.444 151 K N 2.789 123.243 120.400 0.090 0.000 2.477 151 K HA 0.803 5.124 4.320 0.000 0.000 0.255 151 K C 0.109 176.771 176.600 0.102 0.000 0.952 151 K CA -0.263 56.101 56.287 0.128 0.000 0.826 151 K CB 2.254 34.839 32.500 0.143 0.000 1.331 151 K HN 1.211 nan 8.250 nan 0.000 0.437 152 G N 2.223 111.040 108.800 0.030 0.000 2.438 152 G HA2 -0.199 3.761 3.960 0.000 0.000 0.272 152 G HA3 -0.199 3.761 3.960 0.000 0.000 0.272 152 G C -1.040 173.887 174.900 0.046 0.000 0.991 152 G CA 0.671 45.766 45.100 -0.008 0.000 1.348 152 G HN 0.960 nan 8.290 nan 0.000 0.483 153 Y N -0.850 119.480 120.300 0.049 0.000 2.571 153 Y HA 0.855 5.406 4.550 0.001 0.000 0.341 153 Y C -1.201 174.864 175.900 0.274 0.000 1.076 153 Y CA -3.365 54.727 58.100 -0.014 0.000 1.029 153 Y CB 1.245 39.512 38.460 -0.321 0.000 1.308 153 Y HN 0.589 nan 8.280 nan 0.000 0.461 154 F N 4.381 124.478 119.950 0.245 0.000 2.615 154 F HA 0.772 5.300 4.527 0.001 0.000 0.312 154 F C -2.964 173.091 175.800 0.425 0.000 1.119 154 F CA -2.161 56.048 58.000 0.349 0.000 0.979 154 F CB 2.782 41.890 39.000 0.180 0.000 1.266 154 F HN 0.464 nan 8.300 nan 0.000 0.444 155 P HA 0.282 nan 4.420 nan 0.000 0.328 155 P C -0.990 176.324 177.300 0.023 0.000 1.288 155 P CA -0.384 62.394 63.100 -0.538 0.000 0.786 155 P CB 1.417 32.525 31.700 -0.987 0.000 1.388 156 E N 0.227 120.285 120.200 -0.236 0.000 2.404 156 E HA 0.231 4.581 4.350 0.000 0.000 0.261 156 E C -1.852 174.679 176.600 -0.115 0.000 1.074 156 E CA -0.597 55.687 56.400 -0.194 0.000 0.917 156 E CB -0.086 29.375 29.700 -0.398 0.000 0.965 156 E HN 0.408 nan 8.360 nan 0.000 0.433 157 P HA 0.364 nan 4.420 nan 0.000 0.308 157 P C -1.212 176.025 177.300 -0.106 0.000 1.236 157 P CA -0.625 62.432 63.100 -0.071 0.000 0.971 157 P CB 1.365 33.011 31.700 -0.090 0.000 1.399 158 V N -3.418 116.385 119.914 -0.183 0.000 2.864 158 V HA 0.923 5.044 4.120 0.000 0.000 0.314 158 V C -0.401 175.595 176.094 -0.163 0.000 1.073 158 V CA -0.742 61.407 62.300 -0.252 0.000 0.956 158 V CB 1.193 32.716 31.823 -0.499 0.000 1.023 158 V HN 0.762 nan 8.190 nan 0.000 0.435 159 T N -0.018 114.442 114.554 -0.156 0.000 2.824 159 T HA 0.804 5.155 4.350 0.000 0.000 0.282 159 T C -0.726 173.874 174.700 -0.167 0.000 0.993 159 T CA -0.683 61.337 62.100 -0.133 0.000 0.967 159 T CB 1.402 70.205 68.868 -0.108 0.000 0.960 159 T HN 0.973 nan 8.240 nan 0.000 0.441 160 V N 2.863 122.667 119.914 -0.183 0.000 2.483 160 V HA 0.765 4.885 4.120 0.000 0.000 0.297 160 V C 0.310 176.220 176.094 -0.306 0.000 1.027 160 V CA -0.818 61.310 62.300 -0.286 0.000 0.855 160 V CB 1.224 32.846 31.823 -0.335 0.000 0.995 160 V HN 1.238 nan 8.190 nan 0.000 0.424 161 T N 0.002 114.354 114.554 -0.337 0.000 2.907 161 T HA 0.718 5.069 4.350 0.000 0.000 0.292 161 T C -1.265 173.264 174.700 -0.285 0.000 1.043 161 T CA -0.660 61.307 62.100 -0.222 0.000 1.003 161 T CB 1.763 70.580 68.868 -0.085 0.000 1.084 161 T HN 0.506 nan 8.240 nan 0.000 0.483 162 W N 1.488 122.780 121.300 -0.014 0.000 2.376 162 W HA 0.524 5.184 4.660 -0.000 0.000 0.312 162 W C 0.300 176.815 176.519 -0.006 0.000 1.060 162 W CA -0.545 56.792 57.345 -0.014 0.000 1.221 162 W CB 0.706 30.155 29.460 -0.019 0.000 1.281 162 W HN 0.771 nan 8.180 nan 0.000 0.456 163 N N 2.184 121.029 118.700 0.242 0.000 2.735 163 N HA -0.225 4.515 4.740 0.000 0.000 0.248 163 N C -0.236 175.329 175.510 0.091 0.000 1.083 163 N CA 1.663 54.800 53.050 0.145 0.000 0.703 163 N CB -1.663 36.907 38.487 0.137 0.000 1.005 163 N HN 0.531 nan 8.380 nan 0.000 0.550 164 S N -2.202 113.535 115.700 0.061 0.000 3.766 164 S HA -0.096 4.374 4.470 0.000 0.000 0.416 164 S C 1.405 176.026 174.600 0.036 0.000 0.902 164 S CA 1.645 59.862 58.200 0.028 0.000 1.283 164 S CB -1.627 61.586 63.200 0.021 0.000 0.891 164 S HN 1.439 nan 8.310 nan 0.000 0.556 165 G N 0.619 109.448 108.800 0.048 0.000 2.284 165 G HA2 -0.450 3.510 3.960 0.000 0.000 0.268 165 G HA3 -0.450 3.510 3.960 0.000 0.000 0.268 165 G C 1.274 176.210 174.900 0.060 0.000 0.980 165 G CA 1.493 46.623 45.100 0.051 0.000 0.631 165 G HN 1.898 nan 8.290 nan 0.000 0.548 166 S N -1.128 114.608 115.700 0.060 0.000 2.419 166 S HA 0.137 4.607 4.470 0.000 0.000 0.235 166 S C 1.119 175.755 174.600 0.060 0.000 1.019 166 S CA 1.367 59.598 58.200 0.052 0.000 0.982 166 S CB 0.083 63.313 63.200 0.051 0.000 0.789 166 S HN 0.813 nan 8.310 nan 0.000 0.490 167 L N 1.658 122.936 121.223 0.092 0.000 2.287 167 L HA 0.724 5.064 4.340 0.000 0.000 0.280 167 L C 0.625 177.564 176.870 0.115 0.000 1.055 167 L CA -0.609 54.285 54.840 0.092 0.000 0.863 167 L CB 0.164 42.289 42.059 0.110 0.000 1.245 167 L HN 0.267 nan 8.230 nan 0.000 0.432 168 A N 3.853 126.716 122.820 0.072 0.000 2.229 168 A HA 0.640 4.960 4.320 0.000 0.000 0.211 168 A C 0.955 178.574 177.584 0.057 0.000 1.193 168 A CA 0.484 52.564 52.037 0.072 0.000 0.879 168 A CB 0.165 19.192 19.000 0.046 0.000 0.911 168 A HN 0.625 nan 8.150 nan 0.000 0.492 169 A N -0.852 121.986 122.820 0.031 0.000 2.309 169 A HA 0.516 4.837 4.320 0.000 0.000 0.298 169 A C 1.342 178.923 177.584 -0.005 0.000 1.165 169 A CA 0.258 52.305 52.037 0.018 0.000 0.821 169 A CB -0.279 18.723 19.000 0.004 0.000 1.102 169 A HN 1.846 nan 8.150 nan 0.000 0.500 170 G N 0.788 109.592 108.800 0.007 0.000 2.153 170 G HA2 -0.144 3.817 3.960 0.000 0.000 0.252 170 G HA3 -0.144 3.817 3.960 0.000 0.000 0.252 170 G C 0.129 174.977 174.900 -0.085 0.000 0.994 170 G CA 0.283 45.344 45.100 -0.064 0.000 0.698 170 G HN 1.339 nan 8.290 nan 0.000 0.521 171 V N 0.608 120.572 119.914 0.083 0.000 2.644 171 V HA 0.760 4.880 4.120 0.000 0.000 0.295 171 V C 0.306 176.666 176.094 0.442 0.000 1.053 171 V CA -0.682 61.733 62.300 0.192 0.000 0.987 171 V CB 1.625 33.626 31.823 0.296 0.000 1.006 171 V HN 0.376 nan 8.190 nan 0.000 0.472 172 H N 0.783 119.889 119.070 0.060 0.000 2.895 172 H HA 0.771 5.327 4.556 0.000 0.000 0.373 172 H C -0.577 174.647 175.328 -0.173 0.000 1.174 172 H CA -0.714 55.248 56.048 -0.144 0.000 1.144 172 H CB 2.298 31.933 29.762 -0.212 0.000 1.793 172 H HN 0.677 nan 8.280 nan 0.000 0.551 173 T N 2.292 116.624 114.554 -0.369 0.000 3.032 173 T HA 0.415 4.765 4.350 0.000 0.000 0.312 173 T C -0.966 173.426 174.700 -0.513 0.000 1.078 173 T CA -0.637 61.315 62.100 -0.246 0.000 1.028 173 T CB 0.693 69.504 68.868 -0.096 0.000 1.091 173 T HN 0.195 nan 8.240 nan 0.000 0.457 174 F N 2.559 122.552 119.950 0.073 0.000 2.425 174 F HA 0.515 5.042 4.527 0.001 0.000 0.331 174 F C -1.959 173.873 175.800 0.053 0.000 1.085 174 F CA -2.569 55.466 58.000 0.058 0.000 1.028 174 F CB 0.495 39.539 39.000 0.074 0.000 1.177 174 F HN 0.280 nan 8.300 nan 0.000 0.487 175 P HA 0.084 nan 4.420 nan 0.000 0.262 175 P C -0.656 176.743 177.300 0.167 0.000 1.182 175 P CA -0.080 63.095 63.100 0.124 0.000 0.761 175 P CB 0.301 32.065 31.700 0.107 0.000 0.795 176 A N 3.427 126.338 122.820 0.152 0.000 2.448 176 A HA 0.406 4.727 4.320 0.000 0.000 0.239 176 A C 0.185 177.899 177.584 0.216 0.000 1.080 176 A CA -0.106 52.051 52.037 0.199 0.000 0.779 176 A CB -0.068 19.056 19.000 0.207 0.000 1.026 176 A HN 0.445 nan 8.150 nan 0.000 0.499 177 V N -0.056 119.985 119.914 0.212 0.000 2.769 177 V HA 0.669 4.790 4.120 0.000 0.000 0.312 177 V C -0.392 175.778 176.094 0.126 0.000 1.061 177 V CA -1.092 61.306 62.300 0.162 0.000 0.931 177 V CB 1.329 33.203 31.823 0.086 0.000 1.010 177 V HN 0.843 nan 8.190 nan 0.000 0.433 178 L N 2.905 124.138 121.223 0.017 0.000 2.276 178 L HA 0.558 4.898 4.340 0.000 0.000 0.286 178 L C -0.102 176.653 176.870 -0.191 0.000 1.061 178 L CA 0.442 55.130 54.840 -0.254 0.000 0.807 178 L CB 0.775 42.657 42.059 -0.295 0.000 1.177 178 L HN 0.933 nan 8.230 nan 0.000 0.429 179 Q N 5.241 124.903 119.800 -0.229 0.000 3.412 179 Q HA 0.513 4.853 4.340 0.000 0.000 0.219 179 Q C -0.538 175.365 176.000 -0.162 0.000 0.913 179 Q CA 0.200 55.911 55.803 -0.153 0.000 0.722 179 Q CB 1.126 29.809 28.738 -0.092 0.000 1.385 179 Q HN 0.954 nan 8.270 nan 0.000 0.461 180 A N 1.432 124.145 122.820 -0.178 0.000 3.669 180 A HA 0.045 4.365 4.320 0.000 0.000 0.233 180 A C 0.639 178.084 177.584 -0.233 0.000 1.284 180 A CA 0.778 52.714 52.037 -0.168 0.000 0.821 180 A CB -1.976 16.951 19.000 -0.121 0.000 0.998 180 A HN 1.819 nan 8.150 nan 0.000 0.536 181 A N -2.425 120.203 122.820 -0.321 0.000 2.925 181 A HA -0.005 4.315 4.320 0.000 0.000 0.265 181 A C 0.137 177.391 177.584 -0.549 0.000 1.419 181 A CA 1.741 53.485 52.037 -0.487 0.000 0.807 181 A CB -2.029 16.730 19.000 -0.402 0.000 1.043 181 A HN 1.997 nan 8.150 nan 0.000 0.600 182 L N -2.664 118.286 121.223 -0.455 0.000 2.582 182 L HA 0.609 4.950 4.340 0.000 0.000 0.257 182 L C -0.589 176.030 176.870 -0.418 0.000 0.974 182 L CA -0.944 53.694 54.840 -0.336 0.000 0.851 182 L CB 1.761 43.703 42.059 -0.197 0.000 1.424 182 L HN 0.294 nan 8.230 nan 0.000 0.412 183 Y N -0.275 119.804 120.300 -0.369 0.000 2.446 183 Y HA 0.665 5.216 4.550 0.001 0.000 0.338 183 Y C 0.088 175.624 175.900 -0.606 0.000 1.055 183 Y CA -0.416 57.349 58.100 -0.557 0.000 1.101 183 Y CB 2.498 40.426 38.460 -0.888 0.000 1.221 183 Y HN 0.349 nan 8.280 nan 0.000 0.460 184 T N 4.547 119.064 114.554 -0.062 0.000 2.993 184 T HA 0.632 4.983 4.350 0.000 0.000 0.312 184 T C -1.769 173.036 174.700 0.175 0.000 1.115 184 T CA -0.680 61.465 62.100 0.075 0.000 1.027 184 T CB 1.117 70.019 68.868 0.058 0.000 1.116 184 T HN 0.425 nan 8.240 nan 0.000 0.464 185 L N 0.285 121.649 121.223 0.235 0.000 2.540 185 L HA 0.996 5.336 4.340 0.000 0.000 0.256 185 L C -0.480 176.510 176.870 0.199 0.000 1.001 185 L CA -1.322 53.651 54.840 0.222 0.000 0.843 185 L CB 1.080 43.285 42.059 0.243 0.000 1.436 185 L HN 0.611 nan 8.230 nan 0.000 0.410 186 S N -0.629 115.216 115.700 0.242 0.000 2.536 186 S HA 0.883 5.353 4.470 0.000 0.000 0.298 186 S C -0.476 174.374 174.600 0.417 0.000 1.083 186 S CA -0.652 57.703 58.200 0.259 0.000 0.995 186 S CB 1.697 65.000 63.200 0.171 0.000 1.058 186 S HN 0.846 nan 8.310 nan 0.000 0.488 187 S N 1.231 117.143 115.700 0.354 0.000 2.502 187 S HA 0.737 5.207 4.470 0.000 0.000 0.304 187 S C -0.604 174.320 174.600 0.541 0.000 1.097 187 S CA -0.583 57.870 58.200 0.422 0.000 1.045 187 S CB 1.181 64.528 63.200 0.244 0.000 1.019 187 S HN 1.022 nan 8.310 nan 0.000 0.481 188 S N 3.307 119.310 115.700 0.505 0.000 2.472 188 S HA 0.767 5.237 4.470 0.000 0.000 0.303 188 S C -0.894 173.749 174.600 0.072 0.000 1.099 188 S CA -0.630 57.734 58.200 0.273 0.000 1.077 188 S CB 1.536 64.890 63.200 0.257 0.000 1.031 188 S HN 0.720 nan 8.310 nan 0.000 0.487 189 V N 3.734 123.473 119.914 -0.293 0.000 2.483 189 V HA 0.637 4.757 4.120 0.000 0.000 0.297 189 V C -0.726 175.098 176.094 -0.450 0.000 1.027 189 V CA -0.183 61.778 62.300 -0.564 0.000 0.855 189 V CB 1.950 32.882 31.823 -1.484 0.000 0.995 189 V HN 1.068 nan 8.190 nan 0.000 0.424 190 T N 7.240 121.606 114.554 -0.312 0.000 2.832 190 T HA 0.543 4.894 4.350 0.000 0.000 0.313 190 T C -0.118 174.476 174.700 -0.177 0.000 1.035 190 T CA -0.153 61.813 62.100 -0.224 0.000 0.950 190 T CB 0.743 69.502 68.868 -0.181 0.000 0.984 190 T HN 0.958 nan 8.240 nan 0.000 0.486 191 V N 1.857 121.675 119.914 -0.160 0.000 3.166 191 V HA 0.809 4.929 4.120 0.000 0.000 0.317 191 V C -2.975 173.103 176.094 -0.026 0.000 1.136 191 V CA -3.487 58.758 62.300 -0.091 0.000 1.035 191 V CB 1.345 33.114 31.823 -0.090 0.000 1.110 191 V HN 0.338 nan 8.190 nan 0.000 0.450 192 P HA 0.259 nan 4.420 nan 0.000 0.271 192 P C 0.681 178.015 177.300 0.057 0.000 1.216 192 P CA 0.107 63.219 63.100 0.019 0.000 0.771 192 P CB 0.977 32.686 31.700 0.015 0.000 0.864 193 S N 0.685 116.420 115.700 0.057 0.000 2.423 193 S HA -0.123 4.347 4.470 0.000 0.000 0.231 193 S C 1.398 176.028 174.600 0.051 0.000 1.014 193 S CA 1.122 59.375 58.200 0.088 0.000 0.965 193 S CB -0.970 62.268 63.200 0.064 0.000 0.785 193 S HN 0.526 nan 8.310 nan 0.000 0.495 194 S N 0.243 115.958 115.700 0.025 0.000 2.710 194 S HA 0.361 4.831 4.470 0.000 0.000 0.224 194 S C 1.086 175.690 174.600 0.008 0.000 0.948 194 S CA 0.121 58.320 58.200 -0.000 0.000 0.949 194 S CB 0.183 63.382 63.200 -0.003 0.000 0.778 194 S HN 0.363 nan 8.310 nan 0.000 0.498 195 S N -0.822 114.902 115.700 0.041 0.000 2.727 195 S HA 0.215 4.685 4.470 0.000 0.000 0.249 195 S C 0.812 175.482 174.600 0.116 0.000 1.079 195 S CA -0.194 58.041 58.200 0.057 0.000 0.912 195 S CB -0.183 63.050 63.200 0.055 0.000 0.861 195 S HN 0.730 nan 8.310 nan 0.000 0.484 196 W N 3.564 124.843 121.300 -0.035 0.000 2.573 196 W HA 0.263 4.922 4.660 -0.000 0.000 0.317 196 W C -1.763 174.745 176.519 -0.019 0.000 1.128 196 W CA 1.261 58.585 57.345 -0.035 0.000 1.407 196 W CB -1.629 27.801 29.460 -0.051 0.000 1.201 196 W HN 0.103 nan 8.180 nan 0.000 0.474 197 P HA -0.353 nan 4.420 nan 0.000 0.221 197 P C 2.067 179.080 177.300 -0.480 0.000 1.160 197 P CA 3.775 66.233 63.100 -1.070 0.000 0.933 197 P CB -0.629 30.649 31.700 -0.705 0.000 0.793 198 S N -1.305 114.237 115.700 -0.263 0.000 2.392 198 S HA -0.219 4.251 4.470 0.000 0.000 0.232 198 S C 1.039 175.598 174.600 -0.068 0.000 1.041 198 S CA 1.292 59.415 58.200 -0.128 0.000 1.026 198 S CB -0.862 62.294 63.200 -0.075 0.000 0.845 198 S HN 0.305 nan 8.310 nan 0.000 0.465 199 E N -0.572 119.613 120.200 -0.025 0.000 2.762 199 E HA 0.498 4.848 4.350 0.000 0.000 0.193 199 E C -0.969 175.693 176.600 0.104 0.000 0.700 199 E CA -0.862 55.562 56.400 0.041 0.000 1.196 199 E CB 0.341 30.080 29.700 0.065 0.000 1.804 199 E HN -0.057 nan 8.360 nan 0.000 0.381 200 T N 0.998 115.638 114.554 0.142 0.000 2.864 200 T HA 0.371 4.722 4.350 0.000 0.000 0.299 200 T C -1.342 173.478 174.700 0.200 0.000 1.011 200 T CA -0.397 61.813 62.100 0.183 0.000 0.975 200 T CB 0.804 69.745 68.868 0.122 0.000 0.962 200 T HN 0.104 nan 8.240 nan 0.000 0.448 201 V N 5.290 125.355 119.914 0.252 0.000 2.347 201 V HA 0.523 4.643 4.120 0.000 0.000 0.280 201 V C 0.207 176.407 176.094 0.176 0.000 1.021 201 V CA -0.387 61.992 62.300 0.132 0.000 0.847 201 V CB 1.673 33.439 31.823 -0.095 0.000 0.990 201 V HN 0.917 nan 8.190 nan 0.000 0.444 202 T N 4.022 118.719 114.554 0.238 0.000 2.841 202 T HA 0.383 4.733 4.350 0.000 0.000 0.283 202 T C -0.384 174.514 174.700 0.330 0.000 1.000 202 T CA -0.405 61.839 62.100 0.241 0.000 0.977 202 T CB 1.264 70.219 68.868 0.145 0.000 0.979 202 T HN 0.897 nan 8.240 nan 0.000 0.446 203 c N 3.589 122.292 118.600 0.171 0.000 2.303 203 c HA 0.764 5.334 4.570 0.000 0.000 0.326 203 c C -0.462 173.490 174.090 -0.230 0.000 1.285 203 c CA -1.110 55.043 56.329 -0.293 0.000 1.675 203 c CB -1.026 40.944 42.510 -0.899 0.000 2.289 203 c HN 0.890 nan 8.230 nan 0.000 0.512 204 N N 3.480 122.027 118.700 -0.255 0.000 2.511 204 N HA 0.538 5.279 4.740 0.000 0.000 0.249 204 N C -0.885 174.494 175.510 -0.218 0.000 0.971 204 N CA -0.508 52.440 53.050 -0.170 0.000 0.938 204 N CB 1.657 40.084 38.487 -0.101 0.000 1.131 204 N HN 0.596 nan 8.380 nan 0.000 0.505 205 V N 0.909 120.707 119.914 -0.195 0.000 2.472 205 V HA 0.820 4.941 4.120 0.000 0.000 0.290 205 V C 0.028 176.036 176.094 -0.143 0.000 1.037 205 V CA -0.752 61.431 62.300 -0.196 0.000 0.908 205 V CB 1.191 32.892 31.823 -0.203 0.000 0.985 205 V HN 0.819 nan 8.190 nan 0.000 0.454 206 A N 3.466 126.201 122.820 -0.142 0.000 2.356 206 A HA 0.676 4.996 4.320 0.000 0.000 0.310 206 A C -0.818 176.714 177.584 -0.086 0.000 1.075 206 A CA -0.506 51.470 52.037 -0.101 0.000 0.746 206 A CB 0.980 19.922 19.000 -0.095 0.000 1.221 206 A HN 0.956 nan 8.150 nan 0.000 0.443 207 H N 4.218 123.182 119.070 -0.176 0.000 2.860 207 H HA 0.301 4.857 4.556 0.000 0.000 0.312 207 H C -2.441 172.818 175.328 -0.114 0.000 0.995 207 H CA -1.793 54.140 56.048 -0.191 0.000 1.311 207 H CB 2.106 31.747 29.762 -0.202 0.000 1.478 207 H HN 0.352 nan 8.280 nan 0.000 0.508 208 P HA -0.108 nan 4.420 nan 0.000 0.213 208 P C 1.387 178.484 177.300 -0.340 0.000 1.170 208 P CA 2.021 64.953 63.100 -0.280 0.000 0.893 208 P CB 0.225 31.798 31.700 -0.212 0.000 0.784 209 A N -0.485 122.020 122.820 -0.525 0.000 1.869 209 A HA -0.293 4.027 4.320 0.000 0.000 0.218 209 A C 2.535 179.973 177.584 -0.244 0.000 1.203 209 A CA 2.722 54.545 52.037 -0.357 0.000 0.638 209 A CB -1.834 16.961 19.000 -0.342 0.000 0.831 209 A HN 0.191 nan 8.150 nan 0.000 0.450 210 S N -1.438 114.068 115.700 -0.322 0.000 2.365 210 S HA -0.182 4.289 4.470 0.000 0.000 0.225 210 S C 1.168 175.776 174.600 0.014 0.000 1.039 210 S CA 2.238 60.496 58.200 0.096 0.000 1.033 210 S CB -0.295 63.262 63.200 0.594 0.000 0.887 210 S HN 1.639 nan 8.310 nan 0.000 0.447 211 S N -0.305 115.364 115.700 -0.051 0.000 3.619 211 S HA -0.126 4.344 4.470 0.000 0.000 0.287 211 S C -0.152 174.444 174.600 -0.007 0.000 1.222 211 S CA 0.995 59.173 58.200 -0.037 0.000 0.821 211 S CB -2.201 60.986 63.200 -0.023 0.000 0.985 211 S HN 1.140 nan 8.310 nan 0.000 0.611 212 T N -0.583 113.979 114.554 0.012 0.000 2.916 212 T HA 0.794 5.144 4.350 0.000 0.000 0.292 212 T C -0.987 173.710 174.700 -0.005 0.000 1.055 212 T CA -0.778 61.331 62.100 0.014 0.000 1.009 212 T CB 2.030 70.918 68.868 0.034 0.000 1.118 212 T HN 0.409 nan 8.240 nan 0.000 0.497 213 K N 1.022 121.410 120.400 -0.020 0.000 2.525 213 K HA 0.655 4.975 4.320 0.000 0.000 0.254 213 K C -1.359 175.216 176.600 -0.043 0.000 0.934 213 K CA -1.081 55.181 56.287 -0.041 0.000 0.802 213 K CB 2.713 35.187 32.500 -0.042 0.000 1.295 213 K HN 0.734 nan 8.250 nan 0.000 0.433 214 V N -1.523 118.353 119.914 -0.063 0.000 2.638 214 V HA 0.493 4.613 4.120 0.000 0.000 0.306 214 V C -1.108 174.945 176.094 -0.068 0.000 1.052 214 V CA -0.837 61.429 62.300 -0.057 0.000 0.885 214 V CB 2.002 33.785 31.823 -0.065 0.000 0.999 214 V HN 0.667 nan 8.190 nan 0.000 0.424 215 D N 3.438 123.812 120.400 -0.042 0.000 2.373 215 D HA 0.394 5.034 4.640 0.000 0.000 0.227 215 D C -0.627 175.668 176.300 -0.008 0.000 1.091 215 D CA -0.309 53.672 54.000 -0.032 0.000 0.840 215 D CB 2.305 43.100 40.800 -0.008 0.000 1.060 215 D HN 0.552 nan 8.370 nan 0.000 0.502 216 K N 2.321 122.714 120.400 -0.011 0.000 2.316 216 K HA 0.159 4.480 4.320 0.000 0.000 0.267 216 K C -0.429 176.222 176.600 0.085 0.000 1.025 216 K CA -0.641 55.664 56.287 0.031 0.000 0.896 216 K CB 0.799 33.308 32.500 0.016 0.000 1.124 216 K HN 0.107 nan 8.250 nan 0.000 0.451 217 K N 5.190 125.649 120.400 0.098 0.000 2.297 217 K HA 0.211 4.531 4.320 0.000 0.000 0.286 217 K C -0.329 176.361 176.600 0.150 0.000 1.053 217 K CA -0.487 55.879 56.287 0.132 0.000 0.940 217 K CB 0.521 33.091 32.500 0.117 0.000 1.019 217 K HN 0.527 nan 8.250 nan 0.000 0.475 218 I N 6.951 127.619 120.570 0.163 0.000 2.278 218 I HA 0.036 4.206 4.170 0.000 0.000 0.296 218 I C 0.149 176.457 176.117 0.318 0.000 1.121 218 I CA -0.345 61.031 61.300 0.126 0.000 1.267 218 I CB 0.250 38.185 38.000 -0.108 0.000 1.447 218 I HN 0.349 nan 8.210 nan 0.000 0.509 219 V N 7.136 127.228 119.914 0.297 0.000 2.481 219 V HA 0.606 4.726 4.120 0.000 0.000 0.286 219 V C -2.050 174.281 176.094 0.395 0.000 1.042 219 V CA -1.729 60.779 62.300 0.348 0.000 0.928 219 V CB 0.936 32.872 31.823 0.189 0.000 0.986 219 V HN 0.505 nan 8.190 nan 0.000 0.462 220 P HA 0.097 nan 4.420 nan 0.000 0.269 220 P C -0.482 176.931 177.300 0.188 0.000 1.211 220 P CA -0.211 63.093 63.100 0.340 0.000 0.781 220 P CB 0.427 32.151 31.700 0.041 0.000 0.877 221 R N 1.167 121.764 120.500 0.161 0.000 2.459 221 R HA 0.360 4.700 4.340 0.000 0.000 0.301 221 R C 0.658 176.996 176.300 0.063 0.000 1.286 221 R CA -0.105 56.055 56.100 0.099 0.000 1.046 221 R CB -0.527 29.823 30.300 0.084 0.000 1.071 221 R HN 0.511 nan 8.270 nan 0.000 0.512 222 A N 0.000 122.853 122.820 0.055 0.000 2.254 222 A HA 0.000 4.320 4.320 0.000 0.000 0.244 222 A CA 0.000 52.057 52.037 0.033 0.000 0.836 222 A CB 0.000 19.018 19.000 0.029 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486