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 1n2g_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QFGAXXXLDA YPRTPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 I N 3.291 123.852 120.570 -0.015 0.000 2.618 3 I HA 0.178 4.348 4.170 0.000 0.000 0.284 3 I C -1.574 174.542 176.117 -0.002 0.000 1.146 3 I CA -1.143 60.141 61.300 -0.026 0.000 1.425 3 I CB 0.573 38.551 38.000 -0.036 0.000 1.383 3 I HN 0.461 nan 8.210 nan 0.000 0.562 4 P HA 0.054 nan 4.420 nan 0.000 0.269 4 P C -0.610 176.746 177.300 0.094 0.000 1.217 4 P CA -0.326 62.813 63.100 0.063 0.000 0.783 4 P CB 0.457 32.206 31.700 0.082 0.000 0.898 5 A N 1.838 124.722 122.820 0.107 0.000 2.440 5 A HA 0.384 4.704 4.320 0.000 0.000 0.251 5 A C -0.701 176.908 177.584 0.042 0.000 1.089 5 A CA 0.196 52.237 52.037 0.008 0.000 0.779 5 A CB -0.711 18.250 19.000 -0.065 0.000 1.022 5 A HN 0.491 nan 8.150 nan 0.000 0.492 6 F N 3.895 123.699 119.950 -0.243 0.000 2.553 6 F HA 0.389 4.916 4.527 0.000 0.000 0.335 6 F C -0.672 174.956 175.800 -0.286 0.000 1.148 6 F CA -0.697 57.205 58.000 -0.164 0.000 0.963 6 F CB 1.270 40.260 39.000 -0.016 0.000 1.217 6 F HN 0.628 nan 8.300 nan 0.000 0.441 7 H N 6.535 125.214 119.070 -0.652 0.000 2.690 7 H HA 0.303 4.860 4.556 0.000 0.000 0.289 7 H C -2.475 172.352 175.328 -0.836 0.000 1.089 7 H CA -2.064 53.650 56.048 -0.556 0.000 1.299 7 H CB 0.774 30.364 29.762 -0.287 0.000 1.405 7 H HN 0.353 nan 8.280 nan 0.000 0.463 8 P HA -0.014 nan 4.420 nan 0.000 0.266 8 P C 1.163 178.364 177.300 -0.165 0.000 1.195 8 P CA 1.068 63.956 63.100 -0.354 0.000 0.768 8 P CB 0.646 32.305 31.700 -0.068 0.000 0.838 9 G N 1.044 109.800 108.800 -0.074 0.000 2.212 9 G HA2 -0.260 3.700 3.960 0.000 0.000 0.266 9 G HA3 -0.260 3.700 3.960 0.000 0.000 0.266 9 G C 0.053 174.927 174.900 -0.043 0.000 0.978 9 G CA 0.056 45.137 45.100 -0.032 0.000 0.632 9 G HN 0.568 nan 8.290 nan 0.000 0.537 10 E N -0.809 119.342 120.200 -0.083 0.000 2.235 10 E HA 0.627 4.978 4.350 0.000 0.000 0.265 10 E C -0.564 176.019 176.600 -0.030 0.000 0.940 10 E CA -1.184 55.181 56.400 -0.058 0.000 0.819 10 E CB 1.879 31.539 29.700 -0.068 0.000 1.206 10 E HN 0.141 nan 8.360 nan 0.000 0.409 11 L N 2.803 124.021 121.223 -0.009 0.000 2.315 11 L HA 0.184 4.524 4.340 0.000 0.000 0.283 11 L C -0.859 176.011 176.870 0.000 0.000 1.089 11 L CA 0.094 54.945 54.840 0.019 0.000 0.833 11 L CB -0.012 42.054 42.059 0.012 0.000 1.170 11 L HN 0.362 nan 8.230 nan 0.000 0.442 12 N N 4.848 123.570 118.700 0.036 0.000 2.437 12 N HA 0.310 5.050 4.740 0.000 0.000 0.259 12 N C -1.187 174.190 175.510 -0.221 0.000 0.983 12 N CA -0.414 52.587 53.050 -0.082 0.000 0.937 12 N CB 2.087 40.649 38.487 0.125 0.000 1.122 12 N HN 0.339 nan 8.380 nan 0.000 0.499 13 V N 3.645 123.342 119.914 -0.362 0.000 2.398 13 V HA 0.411 4.531 4.120 0.000 0.000 0.286 13 V C -0.902 174.936 176.094 -0.427 0.000 1.026 13 V CA -0.522 61.631 62.300 -0.245 0.000 0.868 13 V CB 0.236 32.005 31.823 -0.090 0.000 0.982 13 V HN 0.482 nan 8.190 nan 0.000 0.443 14 Y N 1.803 122.198 120.300 0.158 0.000 2.425 14 Y HA 0.437 4.988 4.550 0.000 0.000 0.344 14 Y C 1.011 177.056 175.900 0.243 0.000 0.969 14 Y CA -0.632 57.572 58.100 0.174 0.000 1.052 14 Y CB 2.464 41.018 38.460 0.157 0.000 1.215 14 Y HN 0.501 nan 8.280 nan 0.000 0.451 15 S N 0.886 116.771 115.700 0.309 0.000 2.514 15 S HA 0.273 4.743 4.470 0.000 0.000 0.223 15 S C 0.674 175.427 174.600 0.256 0.000 1.046 15 S CA 0.069 58.386 58.200 0.195 0.000 0.914 15 S CB 0.334 63.587 63.200 0.088 0.000 0.807 15 S HN 0.676 nan 8.310 nan 0.000 0.497 16 A N 2.648 125.628 122.820 0.266 0.000 2.362 16 A HA 0.507 4.827 4.320 0.000 0.000 0.276 16 A C -1.703 176.017 177.584 0.227 0.000 1.153 16 A CA -1.375 50.781 52.037 0.199 0.000 0.813 16 A CB 0.227 19.297 19.000 0.117 0.000 1.081 16 A HN 0.064 nan 8.150 nan 0.000 0.507 17 P HA -0.164 nan 4.420 nan 0.000 0.216 17 P C 1.771 178.992 177.300 -0.132 0.000 1.153 17 P CA 2.053 65.180 63.100 0.044 0.000 0.858 17 P CB 0.200 31.939 31.700 0.067 0.000 0.789 18 G N -0.491 108.269 108.800 -0.066 0.000 2.422 18 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 18 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 18 G C 1.219 176.039 174.900 -0.134 0.000 1.146 18 G CA 0.935 45.978 45.100 -0.095 0.000 0.769 18 G HN 0.186 nan 8.290 nan 0.000 0.547 19 D N -0.109 120.227 120.400 -0.106 0.000 2.097 19 D HA -0.088 4.552 4.640 0.000 0.000 0.197 19 D C 2.584 178.633 176.300 -0.419 0.000 0.984 19 D CA 0.790 54.691 54.000 -0.164 0.000 0.826 19 D CB -0.672 40.138 40.800 0.016 0.000 0.973 19 D HN 0.121 nan 8.370 nan 0.000 0.460 20 V N 0.675 120.308 119.914 -0.467 0.000 2.626 20 V HA -0.163 3.957 4.120 0.000 0.000 0.252 20 V C 2.110 177.901 176.094 -0.504 0.000 1.067 20 V CA 1.882 63.796 62.300 -0.644 0.000 1.081 20 V CB -0.398 30.988 31.823 -0.727 0.000 0.686 20 V HN 0.175 nan 8.190 nan 0.000 0.468 21 A N -0.354 122.223 122.820 -0.405 0.000 1.877 21 A HA -0.216 4.104 4.320 0.000 0.000 0.216 21 A C 1.982 179.415 177.584 -0.251 0.000 1.186 21 A CA 1.965 53.824 52.037 -0.298 0.000 0.620 21 A CB -0.701 18.162 19.000 -0.229 0.000 0.822 21 A HN 0.591 nan 8.150 nan 0.000 0.443 22 D N -0.239 120.019 120.400 -0.237 0.000 2.117 22 D HA -0.098 4.542 4.640 0.000 0.000 0.197 22 D C 2.111 178.273 176.300 -0.230 0.000 0.987 22 D CA 1.498 55.381 54.000 -0.194 0.000 0.829 22 D CB -0.483 40.224 40.800 -0.155 0.000 0.961 22 D HN 0.213 nan 8.370 nan 0.000 0.460 23 V N 0.734 120.451 119.914 -0.328 0.000 2.343 23 V HA -0.210 3.911 4.120 0.000 0.000 0.247 23 V C 2.609 178.487 176.094 -0.360 0.000 1.051 23 V CA 1.813 63.892 62.300 -0.369 0.000 1.036 23 V CB -0.571 30.919 31.823 -0.556 0.000 0.654 23 V HN 0.191 nan 8.190 nan 0.000 0.451 24 S N -0.282 115.213 115.700 -0.343 0.000 2.356 24 S HA -0.269 4.201 4.470 0.000 0.000 0.223 24 S C 2.235 176.708 174.600 -0.212 0.000 1.032 24 S CA 2.022 60.056 58.200 -0.278 0.000 1.005 24 S CB -0.312 62.740 63.200 -0.247 0.000 0.867 24 S HN 0.546 nan 8.310 nan 0.000 0.449 25 R N 0.394 120.782 120.500 -0.187 0.000 2.073 25 R HA -0.040 4.300 4.340 0.000 0.000 0.234 25 R C 2.442 178.666 176.300 -0.128 0.000 1.134 25 R CA 1.427 57.444 56.100 -0.138 0.000 0.952 25 R CB -0.711 29.515 30.300 -0.123 0.000 0.850 25 R HN 0.478 nan 8.270 nan 0.000 0.433 26 A N 0.962 123.695 122.820 -0.145 0.000 1.877 26 A HA -0.149 4.171 4.320 0.000 0.000 0.216 26 A C 2.198 179.705 177.584 -0.127 0.000 1.186 26 A CA 1.310 53.275 52.037 -0.120 0.000 0.620 26 A CB -0.616 18.313 19.000 -0.118 0.000 0.822 26 A HN 0.352 nan 8.150 nan 0.000 0.443 27 L N -1.333 119.774 121.223 -0.193 0.000 2.046 27 L HA -0.181 4.159 4.340 0.000 0.000 0.208 27 L C 2.763 179.560 176.870 -0.123 0.000 1.077 27 L CA 1.669 56.393 54.840 -0.194 0.000 0.747 27 L CB -0.393 41.466 42.059 -0.333 0.000 0.896 27 L HN 0.387 nan 8.230 nan 0.000 0.432 28 R N 0.647 121.077 120.500 -0.117 0.000 2.105 28 R HA -0.150 4.190 4.340 0.000 0.000 0.239 28 R C 2.101 178.366 176.300 -0.058 0.000 1.135 28 R CA 1.493 57.545 56.100 -0.079 0.000 0.967 28 R CB -0.467 29.787 30.300 -0.077 0.000 0.861 28 R HN 0.290 nan 8.270 nan 0.000 0.442 29 L N -0.110 121.077 121.223 -0.061 0.000 2.201 29 L HA -0.064 4.276 4.340 0.000 0.000 0.212 29 L C 1.873 178.723 176.870 -0.032 0.000 1.105 29 L CA 1.604 56.418 54.840 -0.044 0.000 0.775 29 L CB -0.662 41.370 42.059 -0.045 0.000 0.913 29 L HN 0.398 nan 8.230 nan 0.000 0.440 30 T N -3.155 111.377 114.554 -0.036 0.000 3.194 30 T HA 0.200 4.550 4.350 0.000 0.000 0.251 30 T C 1.274 175.967 174.700 -0.011 0.000 1.132 30 T CA 0.417 62.506 62.100 -0.018 0.000 1.028 30 T CB 0.136 68.998 68.868 -0.010 0.000 0.976 30 T HN 0.481 nan 8.240 nan 0.000 0.535 31 G N 1.322 110.112 108.800 -0.017 0.000 2.165 31 G HA2 -0.175 3.785 3.960 0.000 0.000 0.226 31 G HA3 -0.175 3.785 3.960 0.000 0.000 0.226 31 G C -0.093 174.803 174.900 -0.008 0.000 1.035 31 G CA -0.580 44.514 45.100 -0.009 0.000 0.744 31 G HN 0.591 nan 8.290 nan 0.000 0.501 32 R N -0.504 119.984 120.500 -0.020 0.000 2.732 32 R HA 0.606 4.947 4.340 0.000 0.000 0.278 32 R C -0.173 176.114 176.300 -0.021 0.000 0.976 32 R CA -0.916 55.173 56.100 -0.018 0.000 0.963 32 R CB 1.085 31.363 30.300 -0.037 0.000 1.150 32 R HN 0.116 nan 8.270 nan 0.000 0.478 33 R N 1.462 121.958 120.500 -0.006 0.000 2.265 33 R HA 0.290 4.630 4.340 0.000 0.000 0.328 33 R C -0.565 175.738 176.300 0.004 0.000 0.969 33 R CA -0.771 55.331 56.100 0.003 0.000 0.832 33 R CB 1.435 31.749 30.300 0.023 0.000 1.139 33 R HN 0.283 nan 8.270 nan 0.000 0.457 34 V N 5.363 125.271 119.914 -0.010 0.000 2.470 34 V HA 0.193 4.314 4.120 0.000 0.000 0.276 34 V C 0.606 176.724 176.094 0.041 0.000 1.040 34 V CA 0.050 62.342 62.300 -0.013 0.000 1.008 34 V CB 0.841 32.633 31.823 -0.051 0.000 0.990 34 V HN 0.508 nan 8.190 nan 0.000 0.477 35 M N 6.109 125.746 119.600 0.062 0.000 2.294 35 M HA 0.522 5.002 4.480 0.000 0.000 0.335 35 M C -0.841 175.527 176.300 0.114 0.000 1.079 35 M CA -0.839 54.556 55.300 0.158 0.000 0.982 35 M CB 1.472 34.136 32.600 0.106 0.000 1.651 35 M HN 0.497 nan 8.290 nan 0.000 0.437 36 L N 4.081 125.411 121.223 0.178 0.000 2.341 36 L HA 0.687 5.027 4.340 0.000 0.000 0.278 36 L C -1.238 175.697 176.870 0.109 0.000 1.005 36 L CA -0.434 54.468 54.840 0.104 0.000 0.818 36 L CB 1.695 43.794 42.059 0.067 0.000 1.259 36 L HN 0.464 nan 8.230 nan 0.000 0.418 37 V N 6.852 126.787 119.914 0.035 0.000 2.305 37 V HA 0.435 4.555 4.120 0.000 0.000 0.275 37 V C -2.299 173.788 176.094 -0.011 0.000 1.020 37 V CA -1.300 60.989 62.300 -0.018 0.000 0.811 37 V CB 1.328 33.130 31.823 -0.034 0.000 1.031 37 V HN 0.707 nan 8.190 nan 0.000 0.439 38 P HA 0.418 nan 4.420 nan 0.000 0.281 38 P C -0.156 177.210 177.300 0.110 0.000 1.252 38 P CA 0.190 63.321 63.100 0.052 0.000 0.778 38 P CB 1.050 32.803 31.700 0.089 0.000 0.895 39 T N -0.455 114.185 114.554 0.144 0.000 2.812 39 T HA 0.558 4.908 4.350 0.000 0.000 0.294 39 T C 0.152 174.939 174.700 0.144 0.000 1.159 39 T CA -0.800 61.396 62.100 0.160 0.000 1.008 39 T CB 1.088 70.006 68.868 0.083 0.000 1.289 39 T HN 0.144 nan 8.240 nan 0.000 0.514 40 M N 1.265 120.954 119.600 0.149 0.000 2.685 40 M HA 0.391 4.871 4.480 0.000 0.000 0.355 40 M C 1.076 177.485 176.300 0.181 0.000 1.197 40 M CA -0.018 55.363 55.300 0.136 0.000 0.947 40 M CB 0.068 32.727 32.600 0.098 0.000 1.346 40 M HN 1.271 nan 8.290 nan 0.000 0.516 41 G N 1.456 110.279 108.800 0.038 0.000 2.698 41 G HA2 -0.068 3.892 3.960 0.000 0.000 0.233 41 G HA3 -0.068 3.892 3.960 0.000 0.000 0.233 41 G C 0.232 175.068 174.900 -0.107 0.000 1.352 41 G CA -0.118 44.960 45.100 -0.037 0.000 0.879 41 G HN 1.167 nan 8.290 nan 0.000 0.567 42 A N -2.004 120.761 122.820 -0.091 0.000 2.610 42 A HA -0.034 4.286 4.320 0.000 0.000 0.299 42 A C 0.777 178.246 177.584 -0.192 0.000 1.487 42 A CA 1.708 53.689 52.037 -0.093 0.000 0.743 42 A CB -2.080 16.877 19.000 -0.072 0.000 1.070 42 A HN 1.895 nan 8.150 nan 0.000 0.439 43 L N 0.878 121.919 121.223 -0.302 0.000 2.453 43 L HA 0.512 4.853 4.340 0.000 0.000 0.272 43 L C 0.922 177.777 176.870 -0.025 0.000 1.182 43 L CA 0.306 54.881 54.840 -0.441 0.000 0.858 43 L CB 0.168 42.050 42.059 -0.295 0.000 1.120 43 L HN 0.830 nan 8.230 nan 0.000 0.474 44 H N -0.462 118.817 119.070 0.349 0.000 2.949 44 H HA 0.367 4.923 4.556 0.000 0.000 0.310 44 H C 0.284 175.723 175.328 0.184 0.000 1.405 44 H CA -0.987 55.185 56.048 0.207 0.000 1.253 44 H CB 0.449 30.302 29.762 0.152 0.000 1.932 44 H HN 0.298 nan 8.280 nan 0.000 0.602 45 E N 0.442 120.867 120.200 0.374 0.000 2.187 45 E HA -0.146 4.205 4.350 0.000 0.000 0.199 45 E C 2.089 178.836 176.600 0.244 0.000 1.004 45 E CA 1.538 58.074 56.400 0.226 0.000 0.813 45 E CB -0.811 28.963 29.700 0.123 0.000 0.736 45 E HN 0.859 nan 8.360 nan 0.000 0.468 46 G N 0.298 109.375 108.800 0.462 0.000 2.421 46 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 46 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 46 G C 1.227 176.129 174.900 0.002 0.000 1.171 46 G CA 1.123 46.350 45.100 0.212 0.000 0.775 46 G HN 0.373 nan 8.290 nan 0.000 0.543 47 H N 0.233 119.275 119.070 -0.047 0.000 2.387 47 H HA 0.099 4.656 4.556 0.000 0.000 0.299 47 H C 2.561 177.873 175.328 -0.027 0.000 1.090 47 H CA 0.970 56.970 56.048 -0.080 0.000 1.332 47 H CB -0.162 29.500 29.762 -0.166 0.000 1.386 47 H HN 0.243 nan 8.280 nan 0.000 0.516 48 L N -0.046 121.251 121.223 0.123 0.000 2.191 48 L HA -0.127 4.213 4.340 0.000 0.000 0.212 48 L C 2.652 179.543 176.870 0.035 0.000 1.103 48 L CA 0.723 55.602 54.840 0.066 0.000 0.769 48 L CB -0.513 41.587 42.059 0.068 0.000 0.908 48 L HN 0.368 nan 8.230 nan 0.000 0.438 49 A N 0.090 122.938 122.820 0.048 0.000 1.930 49 A HA -0.154 4.167 4.320 0.000 0.000 0.217 49 A C 2.146 179.738 177.584 0.013 0.000 1.175 49 A CA 1.305 53.364 52.037 0.036 0.000 0.627 49 A CB -0.420 18.613 19.000 0.055 0.000 0.815 49 A HN 0.248 nan 8.150 nan 0.000 0.443 50 L N -0.575 120.658 121.223 0.016 0.000 2.017 50 L HA -0.122 4.218 4.340 0.000 0.000 0.208 50 L C 2.593 179.354 176.870 -0.181 0.000 1.073 50 L CA 1.378 56.208 54.840 -0.017 0.000 0.745 50 L CB -0.803 41.275 42.059 0.032 0.000 0.894 50 L HN 0.197 nan 8.230 nan 0.000 0.432 51 V N -0.499 119.345 119.914 -0.116 0.000 2.287 51 V HA -0.318 3.802 4.120 0.000 0.000 0.248 51 V C 2.645 178.634 176.094 -0.175 0.000 1.053 51 V CA 1.793 64.002 62.300 -0.152 0.000 1.027 51 V CB -0.558 31.230 31.823 -0.060 0.000 0.646 51 V HN 0.414 nan 8.190 nan 0.000 0.447 52 R N -0.040 120.397 120.500 -0.105 0.000 2.115 52 R HA -0.065 4.276 4.340 0.000 0.000 0.230 52 R C 2.383 178.615 176.300 -0.113 0.000 1.111 52 R CA 1.295 57.346 56.100 -0.081 0.000 0.976 52 R CB -0.532 29.750 30.300 -0.029 0.000 0.870 52 R HN 0.548 nan 8.270 nan 0.000 0.445 53 A N 1.173 123.902 122.820 -0.152 0.000 1.898 53 A HA -0.078 4.242 4.320 0.000 0.000 0.216 53 A C 2.337 179.722 177.584 -0.332 0.000 1.181 53 A CA 1.605 53.567 52.037 -0.125 0.000 0.620 53 A CB -0.558 18.452 19.000 0.017 0.000 0.819 53 A HN 0.378 nan 8.150 nan 0.000 0.442 54 A N -0.268 122.081 122.820 -0.785 0.000 1.898 54 A HA -0.098 4.222 4.320 0.000 0.000 0.216 54 A C 2.104 179.519 177.584 -0.281 0.000 1.181 54 A CA 1.564 53.084 52.037 -0.862 0.000 0.620 54 A CB -0.384 18.030 19.000 -0.978 0.000 0.819 54 A HN 0.465 nan 8.150 nan 0.000 0.442 55 K N -0.160 120.119 120.400 -0.203 0.000 2.103 55 K HA -0.196 4.124 4.320 0.000 0.000 0.207 55 K C 2.071 178.645 176.600 -0.043 0.000 1.048 55 K CA 1.653 57.887 56.287 -0.089 0.000 0.930 55 K CB -0.225 32.236 32.500 -0.065 0.000 0.716 55 K HN 0.719 nan 8.250 nan 0.000 0.444 56 R N 0.575 121.053 120.500 -0.038 0.000 2.316 56 R HA 0.029 4.369 4.340 0.000 0.000 0.202 56 R C 0.406 176.719 176.300 0.022 0.000 1.029 56 R CA 0.225 56.324 56.100 -0.000 0.000 1.018 56 R CB -0.318 29.988 30.300 0.010 0.000 0.888 56 R HN -0.188 nan 8.270 nan 0.000 0.471 57 V N 3.576 123.509 119.914 0.031 0.000 2.521 57 V HA 0.139 4.259 4.120 0.000 0.000 0.286 57 V C -1.980 174.137 176.094 0.038 0.000 1.034 57 V CA -1.739 60.594 62.300 0.056 0.000 1.045 57 V CB 1.012 32.893 31.823 0.097 0.000 0.974 57 V HN 0.158 nan 8.190 nan 0.000 0.480 58 P HA 0.185 nan 4.420 nan 0.000 0.264 58 P C 0.906 178.222 177.300 0.026 0.000 1.193 58 P CA 1.298 64.414 63.100 0.027 0.000 0.763 58 P CB 0.534 32.248 31.700 0.025 0.000 0.810 59 G N 2.037 110.851 108.800 0.024 0.000 2.162 59 G HA2 -0.259 3.702 3.960 0.000 0.000 0.260 59 G HA3 -0.259 3.702 3.960 0.000 0.000 0.260 59 G C 0.351 175.265 174.900 0.022 0.000 0.976 59 G CA 0.257 45.370 45.100 0.022 0.000 0.655 59 G HN 0.789 nan 8.290 nan 0.000 0.533 60 S N -1.064 114.650 115.700 0.024 0.000 2.560 60 S HA 0.529 4.999 4.470 0.000 0.000 0.284 60 S C 0.191 174.803 174.600 0.021 0.000 1.327 60 S CA 0.130 58.343 58.200 0.021 0.000 1.055 60 S CB 2.315 65.523 63.200 0.013 0.000 0.868 60 S HN 1.688 nan 8.310 nan 0.000 0.506 61 V N 4.152 124.073 119.914 0.011 0.000 2.483 61 V HA 0.539 4.660 4.120 0.000 0.000 0.297 61 V C -0.772 175.327 176.094 0.008 0.000 1.027 61 V CA -0.730 61.581 62.300 0.020 0.000 0.855 61 V CB 1.688 33.494 31.823 -0.028 0.000 0.995 61 V HN 0.914 nan 8.190 nan 0.000 0.424 62 V N 7.450 127.377 119.914 0.022 0.000 2.432 62 V HA 0.434 4.555 4.120 0.000 0.000 0.275 62 V C -0.008 176.106 176.094 0.033 0.000 1.043 62 V CA -0.384 61.917 62.300 0.001 0.000 0.925 62 V CB 1.581 33.385 31.823 -0.031 0.000 0.985 62 V HN 0.658 nan 8.190 nan 0.000 0.466 63 V N 6.150 126.081 119.914 0.029 0.000 2.347 63 V HA 0.388 4.508 4.120 0.000 0.000 0.280 63 V C -0.108 176.030 176.094 0.074 0.000 1.021 63 V CA -0.491 61.846 62.300 0.061 0.000 0.847 63 V CB 1.760 33.602 31.823 0.032 0.000 0.990 63 V HN 0.608 nan 8.190 nan 0.000 0.444 64 V N 4.965 124.939 119.914 0.099 0.000 2.357 64 V HA 0.423 4.543 4.120 0.000 0.000 0.284 64 V C 0.387 176.568 176.094 0.144 0.000 1.018 64 V CA -0.403 61.950 62.300 0.089 0.000 0.841 64 V CB 1.962 33.817 31.823 0.053 0.000 0.991 64 V HN 0.981 nan 8.190 nan 0.000 0.437 65 S N 5.984 121.781 115.700 0.162 0.000 2.554 65 S HA 0.766 5.236 4.470 0.000 0.000 0.278 65 S C -0.598 174.072 174.600 0.117 0.000 1.242 65 S CA -0.609 57.709 58.200 0.196 0.000 1.051 65 S CB 1.268 64.634 63.200 0.276 0.000 0.986 65 S HN 0.514 nan 8.310 nan 0.000 0.502 66 I N 3.248 123.860 120.570 0.069 0.000 2.448 66 I HA 0.487 4.657 4.170 0.000 0.000 0.281 66 I C -1.392 174.796 176.117 0.119 0.000 1.027 66 I CA -0.423 60.920 61.300 0.072 0.000 1.111 66 I CB 1.247 39.269 38.000 0.036 0.000 1.236 66 I HN 0.720 nan 8.210 nan 0.000 0.452 67 F N 7.065 126.991 119.950 -0.039 0.000 2.689 67 F HA 0.401 4.928 4.527 0.000 0.000 0.332 67 F C -1.206 174.592 175.800 -0.002 0.000 1.209 67 F CA -0.714 57.253 58.000 -0.054 0.000 1.028 67 F CB 1.262 40.205 39.000 -0.095 0.000 1.291 67 F HN -0.016 nan 8.300 nan 0.000 0.500 68 V N 5.485 125.040 119.914 -0.598 0.000 2.387 68 V HA 0.103 4.223 4.120 0.000 0.000 0.260 68 V C 0.139 175.615 176.094 -1.030 0.000 1.054 68 V CA -0.329 61.605 62.300 -0.609 0.000 0.967 68 V CB 0.304 31.854 31.823 -0.455 0.000 1.036 68 V HN 0.662 nan 8.190 nan 0.000 0.481 69 N N 7.874 126.172 118.700 -0.670 0.000 2.399 69 N HA 0.222 4.962 4.740 0.000 0.000 0.259 69 N C -1.604 173.873 175.510 -0.054 0.000 1.160 69 N CA -1.817 51.000 53.050 -0.388 0.000 0.946 69 N CB 1.561 40.103 38.487 0.092 0.000 1.156 69 N HN 0.220 nan 8.380 nan 0.000 0.489 70 P HA -0.123 nan 4.420 nan 0.000 0.218 70 P C 1.423 178.746 177.300 0.038 0.000 1.149 70 P CA 1.014 64.060 63.100 -0.091 0.000 0.817 70 P CB 0.129 31.746 31.700 -0.139 0.000 0.785 71 M N -0.025 119.577 119.600 0.004 0.000 2.374 71 M HA -0.177 4.303 4.480 0.000 0.000 0.264 71 M C 1.674 178.007 176.300 0.055 0.000 1.067 71 M CA 1.591 56.884 55.300 -0.012 0.000 1.103 71 M CB -0.285 32.290 32.600 -0.042 0.000 1.402 71 M HN -0.032 nan 8.290 nan 0.000 0.444 72 Q N -0.984 118.881 119.800 0.108 0.000 2.319 72 Q HA 0.104 4.444 4.340 0.000 0.000 0.202 72 Q C -0.608 175.417 176.000 0.042 0.000 0.896 72 Q CA -0.167 55.649 55.803 0.021 0.000 0.942 72 Q CB -0.014 28.660 28.738 -0.108 0.000 1.083 72 Q HN 0.281 nan 8.270 nan 0.000 0.510 73 F N 1.604 121.548 119.950 -0.010 0.000 2.394 73 F HA 0.513 5.040 4.527 0.000 0.000 0.340 73 F C 1.245 177.039 175.800 -0.011 0.000 1.105 73 F CA -0.455 57.537 58.000 -0.013 0.000 1.124 73 F CB 1.129 40.098 39.000 -0.052 0.000 1.145 73 F HN 0.041 nan 8.300 nan 0.000 0.505 74 G N 1.251 110.109 108.800 0.096 0.000 2.664 74 G HA2 0.406 4.366 3.960 0.000 0.000 0.242 74 G HA3 0.406 4.366 3.960 0.000 0.000 0.242 74 G C -0.077 174.867 174.900 0.074 0.000 1.225 74 G CA -0.218 44.915 45.100 0.055 0.000 0.849 74 G HN 0.931 nan 8.290 nan 0.000 0.581 80 D N 1.037 121.355 120.400 -0.137 0.000 2.178 80 D HA 0.007 4.647 4.640 0.000 0.000 0.202 80 D C 1.867 178.166 176.300 -0.002 0.000 0.974 80 D CA 1.406 55.367 54.000 -0.064 0.000 0.841 80 D CB 0.115 40.890 40.800 -0.042 0.000 0.953 80 D HN 0.497 nan 8.370 nan 0.000 0.478 81 A N 0.372 123.211 122.820 0.031 0.000 2.067 81 A HA -0.150 4.170 4.320 0.000 0.000 0.219 81 A C 0.851 178.506 177.584 0.118 0.000 1.158 81 A CA 0.107 52.186 52.037 0.069 0.000 0.661 81 A CB -0.773 18.271 19.000 0.074 0.000 0.801 81 A HN 0.193 nan 8.150 nan 0.000 0.452 82 Y N 2.332 122.649 120.300 0.028 0.000 2.810 82 Y HA 0.122 4.672 4.550 0.000 0.000 0.332 82 Y C -1.736 174.196 175.900 0.052 0.000 1.243 82 Y CA -1.868 56.280 58.100 0.081 0.000 1.537 82 Y CB 0.257 38.742 38.460 0.041 0.000 1.265 82 Y HN 0.228 nan 8.280 nan 0.000 0.572 83 P HA 0.114 nan 4.420 nan 0.000 0.268 83 P C -1.300 175.963 177.300 -0.061 0.000 1.204 83 P CA 0.138 63.138 63.100 -0.168 0.000 0.768 83 P CB 0.680 32.241 31.700 -0.231 0.000 0.842 84 R N 1.394 121.891 120.500 -0.006 0.000 2.500 84 R HA 0.419 4.759 4.340 0.000 0.000 0.299 84 R C -0.446 175.856 176.300 0.004 0.000 1.038 84 R CA -0.479 55.636 56.100 0.025 0.000 0.903 84 R CB 1.638 31.964 30.300 0.043 0.000 1.177 84 R HN 0.450 nan 8.270 nan 0.000 0.455 85 T N -0.291 114.262 114.554 -0.002 0.000 3.410 85 T HA 0.246 4.596 4.350 0.000 0.000 0.328 85 T C -2.288 172.408 174.700 -0.006 0.000 1.567 85 T CA -1.839 60.257 62.100 -0.007 0.000 1.626 85 T CB 1.270 70.128 68.868 -0.016 0.000 0.939 85 T HN 0.118 nan 8.240 nan 0.000 0.656 86 P HA -0.146 nan 4.420 nan 0.000 0.213 86 P C 0.903 178.200 177.300 -0.004 0.000 1.170 86 P CA 1.471 64.571 63.100 0.001 0.000 0.902 86 P CB 0.075 31.777 31.700 0.005 0.000 0.789 87 D N -0.912 119.485 120.400 -0.004 0.000 2.104 87 D HA -0.197 4.444 4.640 0.000 0.000 0.194 87 D C 1.742 178.037 176.300 -0.007 0.000 0.994 87 D CA 1.495 55.492 54.000 -0.006 0.000 0.830 87 D CB -0.961 39.836 40.800 -0.005 0.000 0.959 87 D HN 0.266 nan 8.370 nan 0.000 0.452 88 D N -0.050 120.345 120.400 -0.008 0.000 2.117 88 D HA -0.153 4.487 4.640 0.000 0.000 0.198 88 D C 1.373 177.665 176.300 -0.013 0.000 0.982 88 D CA 1.059 55.054 54.000 -0.009 0.000 0.828 88 D CB 0.055 40.850 40.800 -0.009 0.000 0.967 88 D HN -0.038 nan 8.370 nan 0.000 0.464 89 D N -0.034 120.354 120.400 -0.020 0.000 2.092 89 D HA -0.137 4.503 4.640 0.000 0.000 0.193 89 D C 2.253 178.541 176.300 -0.019 0.000 0.994 89 D CA 0.703 54.684 54.000 -0.032 0.000 0.828 89 D CB -0.383 40.392 40.800 -0.040 0.000 0.963 89 D HN 0.315 nan 8.370 nan 0.000 0.450 90 L N 0.569 121.786 121.223 -0.011 0.000 2.127 90 L HA -0.156 4.184 4.340 0.000 0.000 0.211 90 L C 2.485 179.353 176.870 -0.004 0.000 1.089 90 L CA 0.990 55.828 54.840 -0.004 0.000 0.757 90 L CB -0.420 41.637 42.059 -0.003 0.000 0.899 90 L HN -0.014 nan 8.230 nan 0.000 0.434 91 A N -0.397 122.419 122.820 -0.006 0.000 1.898 91 A HA -0.222 4.098 4.320 0.000 0.000 0.216 91 A C 2.235 179.817 177.584 -0.003 0.000 1.181 91 A CA 1.353 53.387 52.037 -0.005 0.000 0.620 91 A CB -0.367 18.630 19.000 -0.005 0.000 0.819 91 A HN 0.470 nan 8.150 nan 0.000 0.442 92 Q N -0.434 119.364 119.800 -0.003 0.000 2.119 92 Q HA -0.057 4.283 4.340 0.000 0.000 0.201 92 Q C 2.070 178.071 176.000 0.002 0.000 0.972 92 Q CA 1.239 57.042 55.803 0.001 0.000 0.847 92 Q CB -0.308 28.430 28.738 -0.001 0.000 0.903 92 Q HN 0.674 nan 8.270 nan 0.000 0.433 93 L N 0.085 121.308 121.223 -0.000 0.000 2.056 93 L HA -0.168 4.172 4.340 0.000 0.000 0.207 93 L C 2.643 179.518 176.870 0.009 0.000 1.078 93 L CA 1.079 55.922 54.840 0.006 0.000 0.749 93 L CB -0.385 41.681 42.059 0.012 0.000 0.901 93 L HN 0.175 nan 8.230 nan 0.000 0.433 94 R N 0.233 120.736 120.500 0.006 0.000 2.081 94 R HA -0.144 4.196 4.340 0.000 0.000 0.235 94 R C 2.295 178.596 176.300 0.002 0.000 1.131 94 R CA 1.367 57.469 56.100 0.003 0.000 0.960 94 R CB -0.192 30.106 30.300 -0.003 0.000 0.856 94 R HN 0.340 nan 8.270 nan 0.000 0.436 95 A N 0.452 123.273 122.820 0.002 0.000 2.067 95 A HA -0.082 4.238 4.320 0.000 0.000 0.219 95 A C 1.551 179.137 177.584 0.004 0.000 1.158 95 A CA 1.077 53.116 52.037 0.002 0.000 0.661 95 A CB -0.080 18.922 19.000 0.003 0.000 0.801 95 A HN 0.250 nan 8.150 nan 0.000 0.452 96 E N -1.289 118.914 120.200 0.004 0.000 2.478 96 E HA 0.156 4.506 4.350 0.000 0.000 0.194 96 E C 1.227 177.829 176.600 0.003 0.000 1.045 96 E CA 0.686 57.088 56.400 0.003 0.000 0.868 96 E CB -0.052 29.648 29.700 -0.000 0.000 0.885 96 E HN 0.761 nan 8.360 nan 0.000 0.505 97 G N 1.123 109.927 108.800 0.008 0.000 2.132 97 G HA2 -0.265 3.696 3.960 0.000 0.000 0.234 97 G HA3 -0.265 3.696 3.960 0.000 0.000 0.234 97 G C 0.366 175.281 174.900 0.025 0.000 0.989 97 G CA 0.322 45.430 45.100 0.013 0.000 0.676 97 G HN 0.159 nan 8.290 nan 0.000 0.522 98 V N 0.439 120.368 119.914 0.026 0.000 2.572 98 V HA 0.217 4.337 4.120 0.000 0.000 0.291 98 V C 1.417 177.557 176.094 0.077 0.000 1.039 98 V CA 0.955 63.281 62.300 0.043 0.000 1.055 98 V CB 1.358 33.200 31.823 0.033 0.000 0.969 98 V HN 0.523 nan 8.190 nan 0.000 0.482 99 E N 4.158 124.435 120.200 0.128 0.000 2.400 99 E HA 0.279 4.629 4.350 0.000 0.000 0.195 99 E C -0.171 176.610 176.600 0.302 0.000 1.012 99 E CA 0.427 56.955 56.400 0.214 0.000 0.875 99 E CB 0.503 30.410 29.700 0.345 0.000 0.859 99 E HN 0.603 nan 8.360 nan 0.000 0.498 100 I N 0.726 121.439 120.570 0.238 0.000 2.534 100 I HA 0.407 4.577 4.170 0.000 0.000 0.288 100 I C -1.089 175.155 176.117 0.211 0.000 1.077 100 I CA -0.931 60.537 61.300 0.280 0.000 1.051 100 I CB 2.111 40.273 38.000 0.270 0.000 1.234 100 I HN -0.153 nan 8.210 nan 0.000 0.425 101 A N 5.924 128.877 122.820 0.222 0.000 2.318 101 A HA 0.734 5.054 4.320 0.000 0.000 0.317 101 A C -1.368 176.403 177.584 0.312 0.000 1.159 101 A CA -0.349 51.804 52.037 0.193 0.000 0.799 101 A CB 1.027 20.091 19.000 0.107 0.000 1.194 101 A HN 0.532 nan 8.150 nan 0.000 0.479 102 F N 3.697 123.717 119.950 0.116 0.000 2.375 102 F HA 0.546 5.073 4.527 0.000 0.000 0.361 102 F C 0.443 176.297 175.800 0.091 0.000 1.117 102 F CA -0.819 57.250 58.000 0.115 0.000 1.037 102 F CB 1.659 40.703 39.000 0.073 0.000 1.192 102 F HN 0.447 nan 8.300 nan 0.000 0.452 103 T N 5.609 120.080 114.554 -0.139 0.000 3.390 103 T HA 0.442 4.792 4.350 0.000 0.000 0.351 103 T C -2.893 171.644 174.700 -0.272 0.000 1.759 103 T CA -1.796 60.185 62.100 -0.197 0.000 1.561 103 T CB 0.339 69.191 68.868 -0.028 0.000 1.011 103 T HN 0.379 nan 8.240 nan 0.000 0.689 104 P HA 0.286 nan 4.420 nan 0.000 0.276 104 P C 0.290 177.516 177.300 -0.123 0.000 1.252 104 P CA -0.108 62.747 63.100 -0.409 0.000 0.802 104 P CB 1.060 32.310 31.700 -0.749 0.000 1.035 105 T N -2.728 111.802 114.554 -0.039 0.000 2.902 105 T HA 0.201 4.551 4.350 0.000 0.000 0.280 105 T C 1.385 176.190 174.700 0.175 0.000 0.992 105 T CA -0.249 61.908 62.100 0.095 0.000 1.015 105 T CB -0.248 68.658 68.868 0.063 0.000 1.044 105 T HN 0.295 nan 8.240 nan 0.000 0.520 106 T N 1.244 115.995 114.554 0.327 0.000 2.746 106 T HA -0.045 4.305 4.350 0.000 0.000 0.267 106 T C 2.358 177.215 174.700 0.262 0.000 1.039 106 T CA 1.452 63.816 62.100 0.440 0.000 1.142 106 T CB -0.827 68.228 68.868 0.311 0.000 0.866 106 T HN 0.803 nan 8.240 nan 0.000 0.444 107 A N 1.274 124.186 122.820 0.152 0.000 1.933 107 A HA 0.164 4.484 4.320 0.000 0.000 0.218 107 A C 2.589 180.207 177.584 0.058 0.000 1.175 107 A CA 1.751 53.852 52.037 0.106 0.000 0.628 107 A CB -0.921 18.122 19.000 0.072 0.000 0.814 107 A HN 0.511 nan 8.150 nan 0.000 0.444 108 A N -1.276 121.552 122.820 0.013 0.000 1.968 108 A HA 0.002 4.322 4.320 0.000 0.000 0.217 108 A C 2.125 179.638 177.584 -0.118 0.000 1.169 108 A CA 1.682 53.697 52.037 -0.035 0.000 0.638 108 A CB -0.347 18.631 19.000 -0.037 0.000 0.812 108 A HN 0.419 nan 8.150 nan 0.000 0.446 109 M N -1.960 117.501 119.600 -0.231 0.000 2.287 109 M HA 0.091 4.572 4.480 0.000 0.000 0.266 109 M C 0.030 176.012 176.300 -0.529 0.000 1.079 109 M CA 1.093 56.095 55.300 -0.496 0.000 1.146 109 M CB -0.748 31.299 32.600 -0.921 0.000 1.374 109 M HN 0.471 nan 8.290 nan 0.000 0.435 110 Y N 0.519 120.827 120.300 0.012 0.000 2.553 110 Y HA 0.252 4.802 4.550 0.000 0.000 0.369 110 Y C -1.407 174.511 175.900 0.030 0.000 0.964 110 Y CA -1.708 56.415 58.100 0.039 0.000 1.156 110 Y CB -0.112 38.394 38.460 0.076 0.000 1.218 110 Y HN 0.151 nan 8.280 nan 0.000 0.630 111 P HA -0.140 nan 4.420 nan 0.000 0.223 111 P C 0.063 177.409 177.300 0.077 0.000 1.144 111 P CA 1.496 64.639 63.100 0.073 0.000 0.783 111 P CB 0.538 32.257 31.700 0.032 0.000 0.771 112 D N -0.712 119.747 120.400 0.099 0.000 2.571 112 D HA 0.249 4.889 4.640 0.000 0.000 0.239 112 D C 1.190 177.545 176.300 0.092 0.000 1.267 112 D CA 0.279 54.327 54.000 0.079 0.000 0.823 112 D CB 1.077 41.914 40.800 0.062 0.000 1.056 112 D HN 0.101 nan 8.370 nan 0.000 0.494 113 G N 1.361 110.234 108.800 0.120 0.000 2.601 113 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 113 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 113 G C -0.279 174.672 174.900 0.086 0.000 1.294 113 G CA -0.668 44.478 45.100 0.077 0.000 0.912 113 G HN 0.259 nan 8.290 nan 0.000 0.574 114 L N 1.286 122.512 121.223 0.004 0.000 2.268 114 L HA 0.540 4.880 4.340 0.000 0.000 0.289 114 L C 1.391 178.289 176.870 0.046 0.000 1.064 114 L CA -0.278 54.569 54.840 0.011 0.000 0.824 114 L CB 1.239 43.262 42.059 -0.059 0.000 1.202 114 L HN 0.786 nan 8.230 nan 0.000 0.433 115 R N 1.331 121.879 120.500 0.079 0.000 1.889 115 R HA 0.273 4.613 4.340 0.000 0.000 0.134 115 R C 0.036 176.370 176.300 0.056 0.000 2.065 115 R CA -0.167 55.968 56.100 0.057 0.000 1.705 115 R CB 0.435 30.768 30.300 0.056 0.000 1.387 115 R HN 0.477 nan 8.270 nan 0.000 0.484 116 T N 1.867 116.457 114.554 0.059 0.000 2.851 116 T HA 0.265 4.616 4.350 0.000 0.000 0.298 116 T C -0.150 174.596 174.700 0.077 0.000 0.977 116 T CA -0.046 62.084 62.100 0.050 0.000 1.126 116 T CB 1.212 70.097 68.868 0.029 0.000 0.916 116 T HN 0.570 nan 8.240 nan 0.000 0.529 117 T N -0.969 113.631 114.554 0.077 0.000 2.838 117 T HA 0.650 5.000 4.350 0.000 0.000 0.292 117 T C -0.555 174.214 174.700 0.115 0.000 1.113 117 T CA -0.870 61.292 62.100 0.103 0.000 1.008 117 T CB 0.982 69.906 68.868 0.093 0.000 1.259 117 T HN 0.260 nan 8.240 nan 0.000 0.520 118 V N 1.734 121.733 119.914 0.142 0.000 2.439 118 V HA 0.495 4.615 4.120 0.000 0.000 0.282 118 V C 0.012 176.182 176.094 0.127 0.000 1.039 118 V CA -0.509 61.901 62.300 0.183 0.000 0.913 118 V CB 1.126 33.075 31.823 0.210 0.000 0.983 118 V HN 0.984 nan 8.190 nan 0.000 0.460 119 Q N 6.583 126.459 119.800 0.127 0.000 2.398 119 Q HA 0.463 4.803 4.340 0.000 0.000 0.251 119 Q C -2.494 173.529 176.000 0.037 0.000 0.999 119 Q CA -1.297 54.552 55.803 0.077 0.000 0.874 119 Q CB 1.422 30.204 28.738 0.074 0.000 1.215 119 Q HN 0.554 nan 8.270 nan 0.000 0.470 120 P HA 0.232 nan 4.420 nan 0.000 0.272 120 P C -0.104 177.169 177.300 -0.045 0.000 1.240 120 P CA -0.383 62.693 63.100 -0.040 0.000 0.791 120 P CB 0.659 32.349 31.700 -0.018 0.000 0.978 121 G N 1.148 109.896 108.800 -0.086 0.000 2.653 121 G HA2 0.171 4.131 3.960 0.000 0.000 0.265 121 G HA3 0.171 4.131 3.960 0.000 0.000 0.265 121 G C -1.393 173.475 174.900 -0.054 0.000 1.237 121 G CA -0.819 44.238 45.100 -0.071 0.000 0.946 121 G HN 0.378 nan 8.290 nan 0.000 0.522 122 P HA -0.123 nan 4.420 nan 0.000 0.223 122 P C 1.875 179.151 177.300 -0.041 0.000 1.144 122 P CA 0.404 63.486 63.100 -0.031 0.000 0.783 122 P CB 0.167 31.851 31.700 -0.028 0.000 0.771 123 L N 0.340 121.518 121.223 -0.076 0.000 2.191 123 L HA -0.028 4.312 4.340 0.000 0.000 0.212 123 L C 2.351 179.164 176.870 -0.094 0.000 1.103 123 L CA 1.682 56.461 54.840 -0.102 0.000 0.769 123 L CB -1.395 40.571 42.059 -0.155 0.000 0.908 123 L HN -0.077 nan 8.230 nan 0.000 0.438 124 A N -0.772 122.008 122.820 -0.066 0.000 2.121 124 A HA 0.071 4.391 4.320 0.000 0.000 0.218 124 A C 2.266 179.960 177.584 0.184 0.000 1.154 124 A CA 1.269 53.347 52.037 0.068 0.000 0.679 124 A CB -0.785 18.275 19.000 0.101 0.000 0.795 124 A HN 0.540 nan 8.150 nan 0.000 0.458 125 A N -0.581 122.288 122.820 0.082 0.000 2.238 125 A HA 0.255 4.575 4.320 0.000 0.000 0.210 125 A C 0.761 178.379 177.584 0.056 0.000 1.179 125 A CA 0.010 52.092 52.037 0.075 0.000 0.827 125 A CB 0.031 19.054 19.000 0.039 0.000 0.856 125 A HN 0.605 nan 8.150 nan 0.000 0.488 126 E N -0.935 119.285 120.200 0.033 0.000 2.267 126 E HA 0.579 4.929 4.350 0.000 0.000 0.258 126 E C 0.324 176.910 176.600 -0.022 0.000 1.074 126 E CA -0.660 55.729 56.400 -0.018 0.000 0.915 126 E CB 0.834 30.494 29.700 -0.066 0.000 1.186 126 E HN 0.181 nan 8.360 nan 0.000 0.439 127 L N -0.331 120.792 121.223 -0.166 0.000 4.990 127 L HA -0.429 3.912 4.340 0.000 0.000 0.053 127 L C 1.785 178.681 176.870 0.043 0.000 3.174 127 L CA 1.470 56.082 54.840 -0.381 0.000 1.483 127 L CB -1.122 40.668 42.059 -0.449 0.000 2.968 127 L HN 0.627 nan 8.230 nan 0.000 0.908 128 E N 0.565 120.898 120.200 0.223 0.000 2.265 128 E HA -0.112 4.238 4.350 0.000 0.000 0.196 128 E C 1.876 178.569 176.600 0.155 0.000 0.996 128 E CA 1.346 57.903 56.400 0.261 0.000 0.832 128 E CB -0.374 29.503 29.700 0.295 0.000 0.756 128 E HN 0.737 nan 8.360 nan 0.000 0.491 129 G N 0.465 109.407 108.800 0.235 0.000 2.679 129 G HA2 -0.085 3.876 3.960 0.000 0.000 0.212 129 G HA3 -0.085 3.876 3.960 0.000 0.000 0.212 129 G C 1.494 176.449 174.900 0.092 0.000 1.137 129 G CA 0.641 45.847 45.100 0.177 0.000 0.787 129 G HN 0.361 nan 8.290 nan 0.000 0.534 130 G N 1.726 110.576 108.800 0.083 0.000 2.484 130 G HA2 -0.084 3.876 3.960 0.000 0.000 0.215 130 G HA3 -0.084 3.876 3.960 0.000 0.000 0.215 130 G C 0.107 175.035 174.900 0.046 0.000 1.219 130 G CA 1.056 46.193 45.100 0.061 0.000 0.791 130 G HN 0.399 nan 8.290 nan 0.000 0.550 131 P HA 0.076 nan 4.420 nan 0.000 0.220 131 P C 0.473 177.766 177.300 -0.012 0.000 1.152 131 P CA 0.704 63.811 63.100 0.012 0.000 0.812 131 P CB 0.291 31.995 31.700 0.006 0.000 0.792 132 R N -0.039 120.445 120.500 -0.027 0.000 2.564 132 R HA 0.220 4.560 4.340 0.000 0.000 0.282 132 R C -1.999 174.299 176.300 -0.003 0.000 1.573 132 R CA -1.412 54.660 56.100 -0.046 0.000 1.588 132 R CB 0.643 30.854 30.300 -0.147 0.000 1.154 132 R HN 0.162 nan 8.270 nan 0.000 0.606 133 P HA -0.162 nan 4.420 nan 0.000 0.221 133 P C 0.926 178.259 177.300 0.054 0.000 1.145 133 P CA 1.435 64.564 63.100 0.047 0.000 0.795 133 P CB 0.331 32.053 31.700 0.036 0.000 0.775 134 T N -6.151 108.425 114.554 0.037 0.000 3.044 134 T HA 0.078 4.428 4.350 0.000 0.000 0.260 134 T C 1.613 176.321 174.700 0.014 0.000 1.019 134 T CA -0.053 62.067 62.100 0.034 0.000 0.921 134 T CB -0.935 67.947 68.868 0.025 0.000 1.053 134 T HN 0.029 nan 8.240 nan 0.000 0.533 135 H N 1.361 120.347 119.070 -0.141 0.000 2.290 135 H HA 0.003 4.560 4.556 0.000 0.000 0.298 135 H C 1.320 176.503 175.328 -0.243 0.000 1.087 135 H CA 1.832 57.712 56.048 -0.279 0.000 1.291 135 H CB -0.708 28.737 29.762 -0.529 0.000 1.369 135 H HN 0.483 nan 8.280 nan 0.000 0.492 136 F N -0.080 119.792 119.950 -0.129 0.000 2.293 136 F HA -0.013 4.515 4.527 0.000 0.000 0.300 136 F C 2.736 178.454 175.800 -0.137 0.000 1.086 136 F CA 0.440 58.317 58.000 -0.205 0.000 1.375 136 F CB -0.280 38.670 39.000 -0.083 0.000 1.045 136 F HN 0.348 nan 8.300 nan 0.000 0.516 137 A N 0.522 123.390 122.820 0.080 0.000 1.902 137 A HA -0.088 4.232 4.320 0.000 0.000 0.217 137 A C 2.523 180.133 177.584 0.044 0.000 1.181 137 A CA 1.777 53.851 52.037 0.063 0.000 0.623 137 A CB -1.516 17.518 19.000 0.057 0.000 0.818 137 A HN 0.392 nan 8.150 nan 0.000 0.443 138 G N -0.481 108.312 108.800 -0.010 0.000 2.421 138 G HA2 -0.114 3.846 3.960 0.000 0.000 0.216 138 G HA3 -0.114 3.846 3.960 0.000 0.000 0.216 138 G C 1.527 176.442 174.900 0.025 0.000 1.171 138 G CA 1.290 46.395 45.100 0.009 0.000 0.775 138 G HN 0.313 nan 8.290 nan 0.000 0.543 139 V N 0.731 120.590 119.914 -0.091 0.000 2.261 139 V HA -0.139 3.981 4.120 0.000 0.000 0.246 139 V C 2.869 178.998 176.094 0.058 0.000 1.047 139 V CA 1.482 63.765 62.300 -0.028 0.000 1.015 139 V CB -0.538 31.236 31.823 -0.081 0.000 0.642 139 V HN 0.235 nan 8.190 nan 0.000 0.446 140 L N -0.065 121.187 121.223 0.048 0.000 2.083 140 L HA -0.144 4.196 4.340 0.000 0.000 0.209 140 L C 2.579 179.514 176.870 0.107 0.000 1.083 140 L CA 2.210 57.079 54.840 0.048 0.000 0.752 140 L CB -1.321 40.745 42.059 0.011 0.000 0.899 140 L HN 0.358 nan 8.230 nan 0.000 0.433 141 T N -1.647 112.986 114.554 0.131 0.000 2.708 141 T HA -0.182 4.168 4.350 0.000 0.000 0.266 141 T C 1.980 176.790 174.700 0.182 0.000 1.037 141 T CA 1.552 63.755 62.100 0.171 0.000 1.146 141 T CB -0.398 68.591 68.868 0.202 0.000 0.865 141 T HN 0.158 nan 8.240 nan 0.000 0.435 142 V N 1.148 121.192 119.914 0.216 0.000 2.548 142 V HA -0.089 4.031 4.120 0.000 0.000 0.249 142 V C 2.411 178.614 176.094 0.182 0.000 1.055 142 V CA 1.243 63.676 62.300 0.222 0.000 1.065 142 V CB -0.320 31.709 31.823 0.342 0.000 0.681 142 V HN 0.324 nan 8.190 nan 0.000 0.462 143 V N -0.197 119.828 119.914 0.185 0.000 2.453 143 V HA -0.166 3.955 4.120 0.000 0.000 0.247 143 V C 2.370 178.559 176.094 0.159 0.000 1.048 143 V CA 1.922 64.344 62.300 0.205 0.000 1.049 143 V CB -0.417 31.532 31.823 0.209 0.000 0.672 143 V HN 0.577 nan 8.190 nan 0.000 0.457 144 L N 0.429 121.734 121.223 0.137 0.000 2.017 144 L HA -0.180 4.160 4.340 0.000 0.000 0.208 144 L C 2.378 179.298 176.870 0.084 0.000 1.073 144 L CA 2.030 56.947 54.840 0.128 0.000 0.745 144 L CB -0.761 41.394 42.059 0.161 0.000 0.894 144 L HN 0.211 nan 8.230 nan 0.000 0.432 145 K N -0.708 119.732 120.400 0.067 0.000 2.063 145 K HA -0.168 4.152 4.320 0.000 0.000 0.208 145 K C 2.092 178.705 176.600 0.021 0.000 1.048 145 K CA 1.845 58.140 56.287 0.014 0.000 0.928 145 K CB -0.388 32.086 32.500 -0.043 0.000 0.713 145 K HN 0.339 nan 8.250 nan 0.000 0.442 146 L N 0.800 122.064 121.223 0.069 0.000 2.083 146 L HA -0.182 4.158 4.340 0.000 0.000 0.209 146 L C 2.276 179.176 176.870 0.050 0.000 1.083 146 L CA 0.982 55.878 54.840 0.093 0.000 0.752 146 L CB -0.375 41.782 42.059 0.162 0.000 0.899 146 L HN 0.184 nan 8.230 nan 0.000 0.433 147 L N -0.886 120.377 121.223 0.067 0.000 2.093 147 L HA -0.195 4.145 4.340 0.000 0.000 0.208 147 L C 2.762 179.634 176.870 0.004 0.000 1.085 147 L CA 0.887 55.755 54.840 0.046 0.000 0.755 147 L CB -0.435 41.669 42.059 0.075 0.000 0.904 147 L HN 0.346 nan 8.230 nan 0.000 0.435 148 Q N -0.274 119.524 119.800 -0.003 0.000 2.187 148 Q HA -0.047 4.294 4.340 0.000 0.000 0.199 148 Q C 2.276 178.234 176.000 -0.070 0.000 0.957 148 Q CA 1.289 57.073 55.803 -0.031 0.000 0.857 148 Q CB -0.020 28.702 28.738 -0.028 0.000 0.929 148 Q HN 0.554 nan 8.270 nan 0.000 0.453 149 I N -0.272 120.245 120.570 -0.088 0.000 2.193 149 I HA -0.198 3.972 4.170 0.000 0.000 0.240 149 I C 2.107 178.096 176.117 -0.213 0.000 1.084 149 I CA 0.861 62.062 61.300 -0.165 0.000 1.365 149 I CB -0.084 37.793 38.000 -0.205 0.000 1.064 149 I HN -0.059 nan 8.210 nan 0.000 0.410 150 V N -0.604 119.200 119.914 -0.183 0.000 2.725 150 V HA -0.026 4.094 4.120 0.000 0.000 0.247 150 V C 1.303 177.325 176.094 -0.120 0.000 1.058 150 V CA 0.315 62.506 62.300 -0.181 0.000 1.080 150 V CB -0.564 31.178 31.823 -0.135 0.000 0.713 150 V HN 0.493 nan 8.190 nan 0.000 0.465 151 R N 0.602 121.056 120.500 -0.077 0.000 3.205 151 R HA -0.148 4.192 4.340 0.000 0.000 0.249 151 R C -2.359 173.914 176.300 -0.044 0.000 0.937 151 R CA 0.223 56.290 56.100 -0.055 0.000 0.641 151 R CB -1.148 29.110 30.300 -0.069 0.000 1.114 151 R HN 0.431 nan 8.270 nan 0.000 0.451 152 P HA 0.105 nan 4.420 nan 0.000 0.276 152 P C -0.230 177.072 177.300 0.004 0.000 1.244 152 P CA -0.268 62.831 63.100 -0.003 0.000 0.801 152 P CB 0.679 32.395 31.700 0.026 0.000 1.006 153 D N 0.651 121.059 120.400 0.014 0.000 2.213 153 D HA 0.012 4.652 4.640 0.000 0.000 0.205 153 D C 0.569 176.871 176.300 0.004 0.000 0.961 153 D CA 1.210 55.216 54.000 0.010 0.000 0.853 153 D CB 0.508 41.318 40.800 0.018 0.000 0.967 153 D HN 0.399 nan 8.370 nan 0.000 0.496 154 R N -0.142 120.373 120.500 0.024 0.000 2.698 154 R HA 0.567 4.908 4.340 0.000 0.000 0.275 154 R C -1.320 174.947 176.300 -0.056 0.000 1.001 154 R CA -0.629 55.430 56.100 -0.068 0.000 0.896 154 R CB 3.234 33.464 30.300 -0.116 0.000 1.218 154 R HN -0.175 nan 8.270 nan 0.000 0.462 155 V N 3.281 123.067 119.914 -0.213 0.000 2.656 155 V HA 0.631 4.751 4.120 0.000 0.000 0.307 155 V C -1.609 174.248 176.094 -0.395 0.000 1.051 155 V CA -0.657 61.571 62.300 -0.120 0.000 0.893 155 V CB 1.567 33.406 31.823 0.028 0.000 0.999 155 V HN 0.567 nan 8.190 nan 0.000 0.426 156 F N 6.539 126.317 119.950 -0.286 0.000 2.458 156 F HA 0.760 5.287 4.527 0.000 0.000 0.336 156 F C -0.370 175.108 175.800 -0.537 0.000 1.114 156 F CA -0.732 57.122 58.000 -0.242 0.000 0.987 156 F CB 1.624 40.547 39.000 -0.129 0.000 1.130 156 F HN 0.330 nan 8.300 nan 0.000 0.458 157 F N 0.256 120.296 119.950 0.149 0.000 2.588 157 F HA 0.668 5.196 4.527 0.000 0.000 0.310 157 F C 0.495 176.359 175.800 0.106 0.000 1.082 157 F CA -1.295 56.773 58.000 0.114 0.000 0.929 157 F CB 1.938 40.971 39.000 0.055 0.000 1.254 157 F HN 0.566 nan 8.300 nan 0.000 0.455 158 G N 0.629 109.600 108.800 0.285 0.000 2.444 158 G HA2 0.284 4.244 3.960 0.000 0.000 0.268 158 G HA3 0.284 4.244 3.960 0.000 0.000 0.268 158 G C 0.274 175.292 174.900 0.197 0.000 1.203 158 G CA -0.364 44.855 45.100 0.198 0.000 0.835 158 G HN 0.840 nan 8.290 nan 0.000 0.543 159 E N 0.647 120.957 120.200 0.183 0.000 2.338 159 E HA -0.118 4.232 4.350 0.000 0.000 0.197 159 E C 2.099 178.838 176.600 0.231 0.000 1.007 159 E CA 0.412 56.949 56.400 0.229 0.000 0.849 159 E CB 0.170 30.008 29.700 0.229 0.000 0.774 159 E HN 0.633 nan 8.360 nan 0.000 0.506 160 K N 1.125 121.628 120.400 0.170 0.000 2.074 160 K HA -0.148 4.172 4.320 0.000 0.000 0.209 160 K C 0.225 176.933 176.600 0.180 0.000 1.048 160 K CA 1.142 57.518 56.287 0.148 0.000 0.926 160 K CB 0.141 32.710 32.500 0.115 0.000 0.713 160 K HN 0.014 nan 8.250 nan 0.000 0.444 161 D N 0.483 120.998 120.400 0.192 0.000 2.639 161 D HA -0.021 4.619 4.640 0.000 0.000 0.233 161 D C 0.195 176.608 176.300 0.189 0.000 1.161 161 D CA -0.098 54.027 54.000 0.208 0.000 1.003 161 D CB 0.348 41.276 40.800 0.214 0.000 1.034 161 D HN 0.214 nan 8.370 nan 0.000 0.514 162 Y N 1.838 122.189 120.300 0.085 0.000 2.165 162 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 162 Y C 2.501 178.391 175.900 -0.018 0.000 1.155 162 Y CA 1.917 60.039 58.100 0.037 0.000 1.164 162 Y CB 0.251 38.733 38.460 0.037 0.000 0.978 162 Y HN 0.216 nan 8.280 nan 0.000 0.513 163 Q N -0.081 119.765 119.800 0.078 0.000 2.124 163 Q HA -0.312 4.028 4.340 0.000 0.000 0.202 163 Q C 2.397 178.184 176.000 -0.353 0.000 0.977 163 Q CA 1.952 57.679 55.803 -0.126 0.000 0.850 163 Q CB -0.249 28.475 28.738 -0.024 0.000 0.901 163 Q HN 0.709 nan 8.270 nan 0.000 0.429 164 Q N -0.005 119.716 119.800 -0.132 0.000 2.061 164 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 164 Q C 2.148 177.949 176.000 -0.332 0.000 0.984 164 Q CA 1.607 57.331 55.803 -0.132 0.000 0.846 164 Q CB -0.253 28.584 28.738 0.165 0.000 0.902 164 Q HN 0.454 nan 8.270 nan 0.000 0.421 165 L N 0.311 121.350 121.223 -0.307 0.000 2.012 165 L HA -0.167 4.174 4.340 0.000 0.000 0.210 165 L C 2.232 178.844 176.870 -0.431 0.000 1.073 165 L CA 1.644 56.255 54.840 -0.381 0.000 0.748 165 L CB -0.724 41.153 42.059 -0.303 0.000 0.891 165 L HN 0.179 nan 8.230 nan 0.000 0.431 166 V N -0.332 119.281 119.914 -0.501 0.000 2.332 166 V HA -0.315 3.805 4.120 0.000 0.000 0.248 166 V C 2.602 178.485 176.094 -0.351 0.000 1.055 166 V CA 2.096 64.142 62.300 -0.423 0.000 1.038 166 V CB -0.604 30.982 31.823 -0.396 0.000 0.651 166 V HN 0.464 nan 8.190 nan 0.000 0.450 167 L N -0.843 120.137 121.223 -0.405 0.000 2.131 167 L HA -0.160 4.180 4.340 0.000 0.000 0.210 167 L C 2.286 178.959 176.870 -0.329 0.000 1.092 167 L CA 1.505 56.115 54.840 -0.383 0.000 0.759 167 L CB -0.411 41.341 42.059 -0.511 0.000 0.903 167 L HN 0.280 nan 8.230 nan 0.000 0.435 168 I N -0.792 119.558 120.570 -0.366 0.000 2.353 168 I HA -0.236 3.935 4.170 0.000 0.000 0.248 168 I C 2.641 178.609 176.117 -0.247 0.000 1.119 168 I CA 0.983 62.081 61.300 -0.338 0.000 1.417 168 I CB -0.228 37.434 38.000 -0.563 0.000 1.078 168 I HN 0.177 nan 8.210 nan 0.000 0.421 169 R N 0.393 120.746 120.500 -0.245 0.000 2.096 169 R HA -0.176 4.164 4.340 0.000 0.000 0.235 169 R C 2.266 178.460 176.300 -0.176 0.000 1.127 169 R CA 1.255 57.247 56.100 -0.181 0.000 0.968 169 R CB -0.291 29.903 30.300 -0.177 0.000 0.861 169 R HN 0.503 nan 8.270 nan 0.000 0.440 170 Q N 0.457 120.130 119.800 -0.211 0.000 2.079 170 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 170 Q C 2.227 178.068 176.000 -0.264 0.000 0.974 170 Q CA 1.145 56.820 55.803 -0.214 0.000 0.840 170 Q CB -0.196 28.407 28.738 -0.224 0.000 0.898 170 Q HN 0.191 nan 8.270 nan 0.000 0.430 171 L N 0.435 121.482 121.223 -0.293 0.000 1.990 171 L HA -0.205 4.135 4.340 0.000 0.000 0.213 171 L C 2.182 178.892 176.870 -0.265 0.000 1.072 171 L CA 1.632 56.248 54.840 -0.373 0.000 0.755 171 L CB -0.639 41.279 42.059 -0.235 0.000 0.889 171 L HN -0.017 nan 8.230 nan 0.000 0.432 172 V N 0.113 119.944 119.914 -0.138 0.000 2.332 172 V HA -0.321 3.800 4.120 0.000 0.000 0.248 172 V C 2.782 178.848 176.094 -0.047 0.000 1.055 172 V CA 1.820 64.088 62.300 -0.054 0.000 1.038 172 V CB -1.342 30.454 31.823 -0.045 0.000 0.651 172 V HN 0.667 nan 8.190 nan 0.000 0.450 173 A N -0.195 122.574 122.820 -0.085 0.000 1.873 173 A HA -0.210 4.110 4.320 0.000 0.000 0.215 173 A C 1.977 179.530 177.584 -0.051 0.000 1.186 173 A CA 1.862 53.861 52.037 -0.062 0.000 0.616 173 A CB -0.622 18.331 19.000 -0.078 0.000 0.823 173 A HN 0.530 nan 8.150 nan 0.000 0.442 174 D N -0.769 119.556 120.400 -0.125 0.000 2.178 174 D HA -0.072 4.568 4.640 0.000 0.000 0.201 174 D C 1.149 177.503 176.300 0.089 0.000 0.980 174 D CA 1.017 54.947 54.000 -0.116 0.000 0.842 174 D CB -0.314 40.294 40.800 -0.321 0.000 0.948 174 D HN 0.631 nan 8.370 nan 0.000 0.472 175 F N -0.354 119.582 119.950 -0.023 0.000 2.664 175 F HA 0.123 4.650 4.527 0.000 0.000 0.303 175 F C 0.019 175.809 175.800 -0.017 0.000 1.092 175 F CA -0.654 57.336 58.000 -0.018 0.000 1.305 175 F CB -0.176 38.816 39.000 -0.015 0.000 1.054 175 F HN -0.194 nan 8.300 nan 0.000 0.565 176 N N 1.216 120.002 118.700 0.143 0.000 2.735 176 N HA -0.200 4.541 4.740 0.000 0.000 0.248 176 N C -0.678 174.870 175.510 0.064 0.000 1.083 176 N CA 0.146 53.240 53.050 0.074 0.000 0.703 176 N CB -1.618 36.905 38.487 0.059 0.000 1.005 176 N HN 0.254 nan 8.380 nan 0.000 0.550 177 L N -0.006 121.262 121.223 0.074 0.000 2.416 177 L HA 0.148 4.488 4.340 0.000 0.000 0.272 177 L C 0.835 177.720 176.870 0.026 0.000 1.161 177 L CA 0.021 54.895 54.840 0.057 0.000 0.845 177 L CB 0.426 42.528 42.059 0.070 0.000 1.119 177 L HN 0.127 nan 8.230 nan 0.000 0.464 178 D N 3.370 123.780 120.400 0.017 0.000 2.639 178 D HA 0.348 4.988 4.640 0.000 0.000 0.233 178 D C -0.939 175.362 176.300 0.001 0.000 1.161 178 D CA 0.068 54.071 54.000 0.005 0.000 1.003 178 D CB 0.498 41.298 40.800 -0.001 0.000 1.034 178 D HN 0.175 nan 8.370 nan 0.000 0.514 179 V N 1.188 121.102 119.914 -0.000 0.000 3.048 179 V HA 0.770 4.890 4.120 0.000 0.000 0.303 179 V C -1.364 174.717 176.094 -0.022 0.000 1.214 179 V CA -0.723 61.574 62.300 -0.006 0.000 0.984 179 V CB 1.942 33.771 31.823 0.011 0.000 1.054 179 V HN 0.379 nan 8.190 nan 0.000 0.430 180 A N 5.064 127.857 122.820 -0.044 0.000 2.301 180 A HA 0.770 5.090 4.320 0.000 0.000 0.298 180 A C -0.601 176.916 177.584 -0.112 0.000 1.185 180 A CA -0.414 51.580 52.037 -0.072 0.000 0.830 180 A CB 1.157 20.108 19.000 -0.081 0.000 1.112 180 A HN 1.158 nan 8.150 nan 0.000 0.508 181 V N 3.633 123.493 119.914 -0.089 0.000 2.407 181 V HA 0.347 4.467 4.120 0.000 0.000 0.278 181 V C -0.141 175.870 176.094 -0.139 0.000 1.037 181 V CA -0.308 61.948 62.300 -0.074 0.000 0.900 181 V CB 1.236 33.047 31.823 -0.021 0.000 0.983 181 V HN 0.599 nan 8.190 nan 0.000 0.459 182 V N 4.140 123.899 119.914 -0.258 0.000 2.409 182 V HA 0.667 4.787 4.120 0.000 0.000 0.291 182 V C 0.692 176.746 176.094 -0.066 0.000 1.020 182 V CA -0.439 61.702 62.300 -0.266 0.000 0.848 182 V CB 1.703 33.133 31.823 -0.655 0.000 0.990 182 V HN 0.936 nan 8.190 nan 0.000 0.430 183 G N 3.470 112.282 108.800 0.021 0.000 2.338 183 G HA2 0.567 4.527 3.960 0.000 0.000 0.298 183 G HA3 0.567 4.527 3.960 0.000 0.000 0.298 183 G C -0.828 174.151 174.900 0.131 0.000 1.140 183 G CA -0.330 44.829 45.100 0.098 0.000 0.860 183 G HN 0.543 nan 8.290 nan 0.000 0.470 184 V N 4.465 124.480 119.914 0.168 0.000 2.459 184 V HA 0.315 4.435 4.120 0.000 0.000 0.295 184 V C -1.993 174.182 176.094 0.135 0.000 1.029 184 V CA -1.693 60.704 62.300 0.162 0.000 0.874 184 V CB 2.153 34.088 31.823 0.187 0.000 0.985 184 V HN 0.582 nan 8.190 nan 0.000 0.438 185 P HA 0.047 nan 4.420 nan 0.000 0.265 185 P C 0.024 177.377 177.300 0.088 0.000 1.187 185 P CA 0.251 63.408 63.100 0.095 0.000 0.766 185 P CB 0.176 31.922 31.700 0.076 0.000 0.820 186 T N 2.538 117.142 114.554 0.083 0.000 2.888 186 T HA 0.121 4.471 4.350 0.000 0.000 0.301 186 T C 0.357 175.089 174.700 0.054 0.000 1.001 186 T CA -0.125 62.018 62.100 0.072 0.000 1.147 186 T CB 0.003 68.911 68.868 0.067 0.000 0.931 186 T HN 0.039 nan 8.240 nan 0.000 0.541 187 V N 5.865 125.810 119.914 0.052 0.000 2.498 187 V HA 0.390 4.510 4.120 0.000 0.000 0.279 187 V C 0.578 176.682 176.094 0.015 0.000 1.048 187 V CA -0.317 62.007 62.300 0.039 0.000 0.967 187 V CB 0.881 32.735 31.823 0.053 0.000 0.988 187 V HN 0.744 nan 8.190 nan 0.000 0.473 188 R N 2.677 123.182 120.500 0.008 0.000 2.807 188 R HA 0.515 4.855 4.340 0.000 0.000 0.276 188 R C -0.658 175.633 176.300 -0.015 0.000 0.979 188 R CA -0.984 55.112 56.100 -0.007 0.000 0.928 188 R CB 1.888 32.190 30.300 0.003 0.000 1.191 188 R HN 0.600 nan 8.270 nan 0.000 0.471 189 E N 0.629 120.813 120.200 -0.027 0.000 2.397 189 E HA 0.041 4.392 4.350 0.000 0.000 0.254 189 E C 0.959 177.550 176.600 -0.014 0.000 1.231 189 E CA 0.185 56.569 56.400 -0.027 0.000 0.954 189 E CB 0.591 30.270 29.700 -0.036 0.000 1.024 189 E HN 0.757 nan 8.360 nan 0.000 0.481 190 A N 1.445 124.258 122.820 -0.013 0.000 1.986 190 A HA -0.228 4.092 4.320 0.000 0.000 0.220 190 A C 1.296 178.876 177.584 -0.007 0.000 1.171 190 A CA 2.271 54.303 52.037 -0.008 0.000 0.640 190 A CB -0.483 18.512 19.000 -0.008 0.000 0.811 190 A HN 0.588 nan 8.150 nan 0.000 0.451 191 D N -3.067 117.327 120.400 -0.010 0.000 2.339 191 D HA 0.326 4.966 4.640 0.000 0.000 0.217 191 D C 1.121 177.417 176.300 -0.007 0.000 1.050 191 D CA 1.011 55.006 54.000 -0.009 0.000 0.856 191 D CB -0.247 40.547 40.800 -0.010 0.000 0.922 191 D HN 0.768 nan 8.370 nan 0.000 0.518 192 G N 0.025 108.821 108.800 -0.006 0.000 2.238 192 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 192 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 192 G C -0.015 174.882 174.900 -0.006 0.000 0.996 192 G CA -0.098 45.001 45.100 -0.002 0.000 0.632 192 G HN 0.429 nan 8.290 nan 0.000 0.503 193 L N 2.531 123.746 121.223 -0.013 0.000 2.559 193 L HA 0.625 4.965 4.340 0.000 0.000 0.274 193 L C 1.081 177.936 176.870 -0.024 0.000 1.205 193 L CA 0.383 55.211 54.840 -0.019 0.000 0.907 193 L CB 0.259 42.302 42.059 -0.027 0.000 1.153 193 L HN 1.039 nan 8.230 nan 0.000 0.490 194 A N 7.055 129.865 122.820 -0.017 0.000 2.524 194 A HA 0.206 4.526 4.320 0.000 0.000 0.250 194 A C 0.474 178.027 177.584 -0.051 0.000 1.078 194 A CA -0.240 51.788 52.037 -0.015 0.000 0.761 194 A CB -0.328 18.676 19.000 0.006 0.000 1.012 194 A HN 0.839 nan 8.150 nan 0.000 0.500 195 M N 2.333 121.883 119.600 -0.083 0.000 2.248 195 M HA 0.244 4.724 4.480 0.000 0.000 0.345 195 M C 0.486 176.642 176.300 -0.239 0.000 1.243 195 M CA 0.886 56.058 55.300 -0.212 0.000 1.090 195 M CB 0.492 32.912 32.600 -0.299 0.000 1.683 195 M HN 0.722 nan 8.290 nan 0.000 0.450 196 S N 0.447 115.975 115.700 -0.287 0.000 2.542 196 S HA 0.269 4.739 4.470 0.000 0.000 0.276 196 S C 0.440 174.974 174.600 -0.110 0.000 1.148 196 S CA -0.753 57.389 58.200 -0.097 0.000 0.886 196 S CB 1.732 64.925 63.200 -0.011 0.000 1.109 196 S HN 0.729 nan 8.310 nan 0.000 0.458 197 S N 2.455 118.195 115.700 0.067 0.000 2.399 197 S HA -0.147 4.323 4.470 0.000 0.000 0.231 197 S C 1.860 176.339 174.600 -0.201 0.000 1.022 197 S CA 1.443 59.640 58.200 -0.005 0.000 0.983 197 S CB -0.309 62.926 63.200 0.059 0.000 0.803 197 S HN 0.783 nan 8.310 nan 0.000 0.480 198 R N 1.565 121.984 120.500 -0.136 0.000 2.328 198 R HA 0.110 4.450 4.340 0.000 0.000 0.207 198 R C 1.072 177.265 176.300 -0.177 0.000 1.056 198 R CA 0.944 56.930 56.100 -0.190 0.000 1.016 198 R CB -0.495 29.855 30.300 0.083 0.000 0.872 198 R HN 0.194 nan 8.270 nan 0.000 0.471 199 N N 2.236 120.849 118.700 -0.146 0.000 2.289 199 N HA -0.170 4.570 4.740 0.000 0.000 0.184 199 N C 1.651 177.092 175.510 -0.116 0.000 1.016 199 N CA 1.536 54.528 53.050 -0.098 0.000 0.872 199 N CB -0.295 38.133 38.487 -0.099 0.000 0.973 199 N HN 0.533 nan 8.380 nan 0.000 0.433 200 R N -0.125 120.239 120.500 -0.227 0.000 2.193 200 R HA -0.097 4.243 4.340 0.000 0.000 0.229 200 R C 1.232 177.477 176.300 -0.091 0.000 1.110 200 R CA 0.973 56.957 56.100 -0.193 0.000 0.988 200 R CB -0.820 29.320 30.300 -0.267 0.000 0.871 200 R HN 0.388 nan 8.270 nan 0.000 0.458 201 Y N 1.604 121.895 120.300 -0.014 0.000 2.457 201 Y HA 0.106 4.656 4.550 0.000 0.000 0.292 201 Y C 0.926 176.819 175.900 -0.012 0.000 1.125 201 Y CA -0.544 57.549 58.100 -0.012 0.000 1.254 201 Y CB 0.143 38.597 38.460 -0.010 0.000 1.012 201 Y HN -0.086 nan 8.280 nan 0.000 0.555 202 L N 2.502 123.800 121.223 0.124 0.000 2.462 202 L HA 0.021 4.362 4.340 0.000 0.000 0.272 202 L C 0.112 177.009 176.870 0.044 0.000 1.166 202 L CA -0.572 54.308 54.840 0.066 0.000 0.880 202 L CB 0.051 42.129 42.059 0.032 0.000 1.142 202 L HN 0.229 nan 8.230 nan 0.000 0.473 203 D N 3.583 124.004 120.400 0.036 0.000 2.398 203 D HA 0.175 4.815 4.640 0.000 0.000 0.247 203 D C -1.930 174.377 176.300 0.013 0.000 1.227 203 D CA -1.848 52.166 54.000 0.023 0.000 0.980 203 D CB 0.134 40.945 40.800 0.018 0.000 1.106 203 D HN 0.127 nan 8.370 nan 0.000 0.493 204 P HA -0.202 nan 4.420 nan 0.000 0.215 204 P C 1.247 178.548 177.300 0.001 0.000 1.163 204 P CA 2.796 65.898 63.100 0.003 0.000 0.894 204 P CB -0.142 31.559 31.700 0.002 0.000 0.791 205 A N -0.794 122.027 122.820 0.002 0.000 1.930 205 A HA -0.246 4.075 4.320 0.000 0.000 0.217 205 A C 2.217 179.801 177.584 0.000 0.000 1.175 205 A CA 1.592 53.629 52.037 0.000 0.000 0.627 205 A CB -1.217 17.783 19.000 -0.000 0.000 0.815 205 A HN 0.221 nan 8.150 nan 0.000 0.443 206 Q N -1.185 118.617 119.800 0.003 0.000 2.079 206 Q HA -0.164 4.177 4.340 0.000 0.000 0.200 206 Q C 2.317 178.317 176.000 0.001 0.000 0.974 206 Q CA 1.512 57.317 55.803 0.004 0.000 0.840 206 Q CB -0.171 28.573 28.738 0.011 0.000 0.898 206 Q HN 0.549 nan 8.270 nan 0.000 0.430 207 R N 1.053 121.554 120.500 0.002 0.000 2.120 207 R HA -0.081 4.259 4.340 0.000 0.000 0.234 207 R C 1.860 178.156 176.300 -0.007 0.000 1.123 207 R CA 1.556 57.654 56.100 -0.004 0.000 0.975 207 R CB -0.567 29.729 30.300 -0.006 0.000 0.866 207 R HN 0.245 nan 8.270 nan 0.000 0.446 208 A N 0.040 122.857 122.820 -0.005 0.000 1.897 208 A HA 0.092 4.412 4.320 0.000 0.000 0.215 208 A C 2.314 179.894 177.584 -0.007 0.000 1.181 208 A CA 1.397 53.430 52.037 -0.006 0.000 0.620 208 A CB -0.884 18.113 19.000 -0.005 0.000 0.821 208 A HN 0.449 nan 8.150 nan 0.000 0.443 209 A N -0.242 122.574 122.820 -0.006 0.000 2.014 209 A HA 0.283 4.603 4.320 0.000 0.000 0.218 209 A C 2.337 179.915 177.584 -0.010 0.000 1.163 209 A CA 1.550 53.583 52.037 -0.008 0.000 0.652 209 A CB -0.755 18.241 19.000 -0.007 0.000 0.808 209 A HN 0.994 nan 8.150 nan 0.000 0.449 210 A N -0.556 122.259 122.820 -0.010 0.000 2.070 210 A HA 0.012 4.333 4.320 0.000 0.000 0.220 210 A C 2.132 179.708 177.584 -0.013 0.000 1.159 210 A CA 1.422 53.452 52.037 -0.012 0.000 0.656 210 A CB -0.849 18.144 19.000 -0.011 0.000 0.800 210 A HN 0.774 nan 8.150 nan 0.000 0.453 211 V N -0.265 119.642 119.914 -0.011 0.000 2.720 211 V HA -0.150 3.970 4.120 0.000 0.000 0.256 211 V C 2.570 178.659 176.094 -0.009 0.000 1.082 211 V CA 1.881 64.175 62.300 -0.010 0.000 1.101 211 V CB -0.710 31.108 31.823 -0.009 0.000 0.693 211 V HN 0.602 nan 8.190 nan 0.000 0.479 212 A N -0.287 122.527 122.820 -0.010 0.000 1.978 212 A HA -0.155 4.165 4.320 0.000 0.000 0.220 212 A C 2.018 179.596 177.584 -0.010 0.000 1.170 212 A CA 2.034 54.066 52.037 -0.009 0.000 0.636 212 A CB -0.493 18.500 19.000 -0.011 0.000 0.810 212 A HN 0.538 nan 8.150 nan 0.000 0.448 213 L N 0.459 121.674 121.223 -0.014 0.000 1.994 213 L HA -0.168 4.172 4.340 0.000 0.000 0.208 213 L C 3.063 179.929 176.870 -0.006 0.000 1.071 213 L CA 2.393 57.224 54.840 -0.016 0.000 0.745 213 L CB -0.727 41.318 42.059 -0.023 0.000 0.892 213 L HN 0.562 nan 8.230 nan 0.000 0.431 214 S N -0.836 114.863 115.700 -0.003 0.000 2.383 214 S HA -0.104 4.366 4.470 0.000 0.000 0.227 214 S C 2.124 176.730 174.600 0.010 0.000 1.026 214 S CA 0.719 58.921 58.200 0.004 0.000 0.981 214 S CB -0.708 62.494 63.200 0.004 0.000 0.818 214 S HN 0.303 nan 8.310 nan 0.000 0.472 215 A N 1.974 124.798 122.820 0.006 0.000 1.930 215 A HA 0.366 4.686 4.320 0.000 0.000 0.217 215 A C 2.497 180.089 177.584 0.014 0.000 1.175 215 A CA 1.564 53.606 52.037 0.009 0.000 0.627 215 A CB -1.353 17.648 19.000 0.001 0.000 0.815 215 A HN 0.833 nan 8.150 nan 0.000 0.443 216 A N -0.202 122.623 122.820 0.009 0.000 1.898 216 A HA 0.021 4.341 4.320 0.000 0.000 0.216 216 A C 2.154 179.747 177.584 0.016 0.000 1.181 216 A CA 1.362 53.405 52.037 0.010 0.000 0.620 216 A CB -0.533 18.469 19.000 0.003 0.000 0.819 216 A HN 0.459 nan 8.150 nan 0.000 0.442 217 L N -0.074 121.157 121.223 0.014 0.000 2.027 217 L HA -0.162 4.178 4.340 0.000 0.000 0.206 217 L C 3.046 179.933 176.870 0.027 0.000 1.074 217 L CA 1.898 56.745 54.840 0.012 0.000 0.745 217 L CB -1.017 41.044 42.059 0.004 0.000 0.898 217 L HN 0.651 nan 8.230 nan 0.000 0.433 218 T N -2.595 111.990 114.554 0.051 0.000 2.867 218 T HA -0.079 4.271 4.350 0.000 0.000 0.268 218 T C 1.932 176.742 174.700 0.183 0.000 1.057 218 T CA 0.870 63.038 62.100 0.115 0.000 1.136 218 T CB -0.303 68.633 68.868 0.113 0.000 0.874 218 T HN 0.296 nan 8.240 nan 0.000 0.466 219 A N 1.974 124.855 122.820 0.101 0.000 1.902 219 A HA 0.353 4.673 4.320 0.000 0.000 0.217 219 A C 2.845 180.482 177.584 0.089 0.000 1.181 219 A CA 1.813 53.906 52.037 0.093 0.000 0.623 219 A CB -1.425 17.601 19.000 0.043 0.000 0.818 219 A HN 0.740 nan 8.150 nan 0.000 0.443 220 A N -0.079 122.770 122.820 0.049 0.000 1.902 220 A HA 0.143 4.463 4.320 0.000 0.000 0.217 220 A C 2.499 180.082 177.584 -0.001 0.000 1.181 220 A CA 2.118 54.167 52.037 0.021 0.000 0.623 220 A CB -1.028 17.975 19.000 0.006 0.000 0.818 220 A HN 1.089 nan 8.150 nan 0.000 0.443 221 A N -0.918 121.888 122.820 -0.023 0.000 1.933 221 A HA -0.174 4.146 4.320 0.000 0.000 0.218 221 A C 1.925 179.371 177.584 -0.230 0.000 1.175 221 A CA 1.971 53.928 52.037 -0.135 0.000 0.628 221 A CB -0.781 18.106 19.000 -0.188 0.000 0.814 221 A HN 0.701 nan 8.150 nan 0.000 0.444 222 H N -1.166 117.899 119.070 -0.007 0.000 2.482 222 H HA 0.326 4.882 4.556 0.000 0.000 0.286 222 H C 2.251 177.576 175.328 -0.005 0.000 1.017 222 H CA 0.875 56.920 56.048 -0.005 0.000 1.322 222 H CB 0.033 29.793 29.762 -0.004 0.000 1.426 222 H HN 0.506 nan 8.280 nan 0.000 0.546 223 A N 0.846 123.715 122.820 0.083 0.000 2.119 223 A HA 0.072 4.393 4.320 0.000 0.000 0.217 223 A C 2.364 179.958 177.584 0.016 0.000 1.153 223 A CA 0.919 52.984 52.037 0.046 0.000 0.692 223 A CB -0.704 18.317 19.000 0.035 0.000 0.799 223 A HN 0.435 nan 8.150 nan 0.000 0.458 224 A N 0.232 123.048 122.820 -0.006 0.000 2.131 224 A HA -0.117 4.203 4.320 0.000 0.000 0.220 224 A C 2.263 179.837 177.584 -0.016 0.000 1.158 224 A CA 2.174 54.199 52.037 -0.021 0.000 0.665 224 A CB -1.305 17.668 19.000 -0.046 0.000 0.795 224 A HN 0.756 nan 8.150 nan 0.000 0.460 225 T N -2.828 111.721 114.554 -0.008 0.000 2.962 225 T HA 0.156 4.506 4.350 0.000 0.000 0.270 225 T C 1.513 176.214 174.700 0.000 0.000 1.088 225 T CA 1.221 63.319 62.100 -0.003 0.000 1.127 225 T CB -0.280 68.592 68.868 0.007 0.000 0.883 225 T HN 0.584 nan 8.240 nan 0.000 0.493 226 A N 0.791 123.613 122.820 0.003 0.000 2.275 226 A HA 0.665 4.986 4.320 0.000 0.000 0.212 226 A C 1.242 178.826 177.584 0.000 0.000 1.201 226 A CA 0.231 52.270 52.037 0.004 0.000 0.843 226 A CB -0.648 18.356 19.000 0.007 0.000 0.873 226 A HN 1.305 nan 8.150 nan 0.000 0.492 227 G N -2.853 105.945 108.800 -0.003 0.000 2.497 227 G HA2 0.341 4.301 3.960 0.000 0.000 0.686 227 G HA3 0.341 4.301 3.960 0.000 0.000 0.686 227 G C 0.657 175.553 174.900 -0.006 0.000 1.288 227 G CA -0.248 44.849 45.100 -0.005 0.000 0.899 227 G HN 1.139 nan 8.290 nan 0.000 0.608 228 A N -0.545 122.270 122.820 -0.007 0.000 1.902 228 A HA 0.014 4.335 4.320 0.000 0.000 0.217 228 A C 2.283 179.865 177.584 -0.004 0.000 1.181 228 A CA 2.715 54.747 52.037 -0.008 0.000 0.623 228 A CB -0.463 18.532 19.000 -0.009 0.000 0.818 228 A HN 1.218 nan 8.150 nan 0.000 0.443 229 Q N -0.184 119.615 119.800 -0.002 0.000 2.079 229 Q HA -0.007 4.333 4.340 0.000 0.000 0.200 229 Q C 2.052 178.053 176.000 0.003 0.000 0.974 229 Q CA 2.008 57.811 55.803 0.001 0.000 0.840 229 Q CB -0.603 28.136 28.738 0.001 0.000 0.898 229 Q HN 0.562 nan 8.270 nan 0.000 0.430 230 A N 0.084 122.905 122.820 0.002 0.000 1.933 230 A HA -0.059 4.261 4.320 0.000 0.000 0.218 230 A C 2.242 179.830 177.584 0.006 0.000 1.175 230 A CA 1.810 53.850 52.037 0.005 0.000 0.628 230 A CB -1.056 17.947 19.000 0.006 0.000 0.814 230 A HN 0.492 nan 8.150 nan 0.000 0.444 231 A N -0.324 122.497 122.820 0.003 0.000 1.873 231 A HA 0.009 4.329 4.320 0.000 0.000 0.215 231 A C 2.179 179.766 177.584 0.005 0.000 1.186 231 A CA 1.413 53.452 52.037 0.002 0.000 0.616 231 A CB -0.587 18.408 19.000 -0.008 0.000 0.823 231 A HN 0.451 nan 8.150 nan 0.000 0.442 232 L N -0.425 120.800 121.223 0.004 0.000 2.017 232 L HA -0.196 4.144 4.340 0.000 0.000 0.208 232 L C 2.091 178.967 176.870 0.010 0.000 1.073 232 L CA 1.509 56.354 54.840 0.008 0.000 0.745 232 L CB -0.602 41.462 42.059 0.008 0.000 0.894 232 L HN 0.312 nan 8.230 nan 0.000 0.432 233 D N -0.004 120.401 120.400 0.008 0.000 2.144 233 D HA -0.145 4.495 4.640 0.000 0.000 0.199 233 D C 2.200 178.506 176.300 0.009 0.000 0.984 233 D CA 1.404 55.409 54.000 0.008 0.000 0.834 233 D CB -0.060 40.744 40.800 0.007 0.000 0.955 233 D HN 0.323 nan 8.370 nan 0.000 0.465 234 A N 1.061 123.887 122.820 0.010 0.000 1.877 234 A HA -0.029 4.292 4.320 0.000 0.000 0.216 234 A C 2.322 179.913 177.584 0.012 0.000 1.186 234 A CA 2.166 54.211 52.037 0.013 0.000 0.620 234 A CB -0.745 18.266 19.000 0.019 0.000 0.822 234 A HN 0.231 nan 8.150 nan 0.000 0.443 235 A N -0.315 122.513 122.820 0.012 0.000 1.902 235 A HA -0.151 4.169 4.320 0.000 0.000 0.217 235 A C 2.185 179.773 177.584 0.008 0.000 1.181 235 A CA 2.134 54.178 52.037 0.011 0.000 0.623 235 A CB -0.436 18.571 19.000 0.011 0.000 0.818 235 A HN 0.446 nan 8.150 nan 0.000 0.443 236 R N 0.244 120.750 120.500 0.008 0.000 2.096 236 R HA -0.010 4.330 4.340 0.000 0.000 0.235 236 R C 2.113 178.416 176.300 0.004 0.000 1.127 236 R CA 1.871 57.975 56.100 0.007 0.000 0.968 236 R CB -0.902 29.403 30.300 0.009 0.000 0.861 236 R HN 0.393 nan 8.270 nan 0.000 0.440 237 A N -0.341 122.482 122.820 0.005 0.000 1.902 237 A HA -0.090 4.230 4.320 0.000 0.000 0.217 237 A C 2.302 179.887 177.584 0.002 0.000 1.181 237 A CA 1.744 53.783 52.037 0.003 0.000 0.623 237 A CB -0.667 18.336 19.000 0.004 0.000 0.818 237 A HN 0.180 nan 8.150 nan 0.000 0.443 238 V N 0.070 119.985 119.914 0.002 0.000 2.307 238 V HA -0.245 3.875 4.120 0.000 0.000 0.245 238 V C 2.545 178.638 176.094 -0.003 0.000 1.045 238 V CA 1.947 64.248 62.300 0.001 0.000 1.024 238 V CB -0.789 31.036 31.823 0.003 0.000 0.651 238 V HN 0.568 nan 8.190 nan 0.000 0.449 239 L N -0.267 120.954 121.223 -0.003 0.000 2.083 239 L HA -0.161 4.180 4.340 0.000 0.000 0.209 239 L C 2.196 179.062 176.870 -0.007 0.000 1.083 239 L CA 1.340 56.175 54.840 -0.008 0.000 0.752 239 L CB -0.672 41.380 42.059 -0.011 0.000 0.899 239 L HN 0.308 nan 8.230 nan 0.000 0.433 240 D N 0.168 120.566 120.400 -0.004 0.000 2.310 240 D HA -0.071 4.569 4.640 0.000 0.000 0.212 240 D C 1.955 178.253 176.300 -0.003 0.000 0.965 240 D CA 1.090 55.088 54.000 -0.003 0.000 0.879 240 D CB 0.204 41.003 40.800 -0.001 0.000 0.921 240 D HN 0.299 nan 8.370 nan 0.000 0.510 241 A N -0.157 122.661 122.820 -0.003 0.000 2.251 241 A HA 0.461 4.781 4.320 0.000 0.000 0.209 241 A C 1.026 178.608 177.584 -0.005 0.000 1.187 241 A CA 0.244 52.279 52.037 -0.003 0.000 0.823 241 A CB 0.147 19.145 19.000 -0.003 0.000 0.846 241 A HN 0.137 nan 8.150 nan 0.000 0.486 242 A N 1.231 124.047 122.820 -0.006 0.000 2.324 242 A HA 0.691 5.011 4.320 0.000 0.000 0.330 242 A C -2.653 174.927 177.584 -0.007 0.000 1.165 242 A CA -1.655 50.378 52.037 -0.007 0.000 0.813 242 A CB 0.671 19.665 19.000 -0.009 0.000 1.197 242 A HN 0.216 nan 8.150 nan 0.000 0.484 243 P HA 0.447 nan 4.420 nan 0.000 0.290 243 P C 0.565 177.860 177.300 -0.007 0.000 1.275 243 P CA 0.672 63.768 63.100 -0.006 0.000 0.841 243 P CB 1.373 33.070 31.700 -0.005 0.000 1.042 244 G N 0.902 109.698 108.800 -0.007 0.000 2.225 244 G HA2 -0.175 3.785 3.960 0.000 0.000 0.267 244 G HA3 -0.175 3.785 3.960 0.000 0.000 0.267 244 G C -0.184 174.709 174.900 -0.011 0.000 1.024 244 G CA 0.041 45.136 45.100 -0.008 0.000 0.784 244 G HN 0.514 nan 8.290 nan 0.000 0.507 245 V N 0.513 120.419 119.914 -0.014 0.000 2.304 245 V HA 0.698 4.818 4.120 0.000 0.000 0.278 245 V C 0.628 176.709 176.094 -0.023 0.000 1.018 245 V CA -0.377 61.911 62.300 -0.020 0.000 0.814 245 V CB 1.318 33.129 31.823 -0.020 0.000 1.021 245 V HN 1.021 nan 8.190 nan 0.000 0.440 246 A N 5.499 128.303 122.820 -0.026 0.000 2.415 246 A HA 0.595 4.916 4.320 0.000 0.000 0.309 246 A C -0.023 177.536 177.584 -0.041 0.000 1.356 246 A CA -0.276 51.746 52.037 -0.026 0.000 0.998 246 A CB 0.161 19.148 19.000 -0.022 0.000 1.145 246 A HN 0.620 nan 8.150 nan 0.000 0.545 247 V N 3.669 123.559 119.914 -0.039 0.000 2.521 247 V HA 0.032 4.152 4.120 0.000 0.000 0.286 247 V C 0.692 176.754 176.094 -0.054 0.000 1.034 247 V CA 0.158 62.422 62.300 -0.060 0.000 1.045 247 V CB 0.801 32.600 31.823 -0.041 0.000 0.974 247 V HN 0.919 nan 8.190 nan 0.000 0.480 248 D N 2.796 123.131 120.400 -0.109 0.000 2.201 248 D HA 0.083 4.724 4.640 0.000 0.000 0.209 248 D C 0.001 176.334 176.300 0.055 0.000 0.961 248 D CA 1.409 55.380 54.000 -0.048 0.000 0.861 248 D CB 0.442 41.194 40.800 -0.079 0.000 0.997 248 D HN 0.720 nan 8.370 nan 0.000 0.486 249 Y N -1.377 118.930 120.300 0.010 0.000 2.624 249 Y HA 0.560 5.111 4.550 0.000 0.000 0.334 249 Y C -1.935 173.971 175.900 0.009 0.000 1.155 249 Y CA -1.697 56.410 58.100 0.011 0.000 1.046 249 Y CB 0.944 39.414 38.460 0.017 0.000 1.316 249 Y HN -0.236 nan 8.280 nan 0.000 0.457 250 L N 2.348 123.736 121.223 0.275 0.000 2.555 250 L HA 0.633 4.973 4.340 0.000 0.000 0.264 250 L C -1.719 175.246 176.870 0.159 0.000 0.972 250 L CA -0.311 54.636 54.840 0.177 0.000 0.876 250 L CB 1.729 43.831 42.059 0.073 0.000 1.216 250 L HN 0.849 nan 8.230 nan 0.000 0.415 251 E N 4.070 124.367 120.200 0.162 0.000 2.292 251 E HA 0.498 4.849 4.350 0.000 0.000 0.272 251 E C -1.712 174.905 176.600 0.029 0.000 0.881 251 E CA -1.040 55.398 56.400 0.064 0.000 0.754 251 E CB 3.079 32.781 29.700 0.003 0.000 1.201 251 E HN 0.455 nan 8.360 nan 0.000 0.425 252 L N 3.201 124.427 121.223 0.005 0.000 2.287 252 L HA 0.468 4.809 4.340 0.000 0.000 0.287 252 L C -0.872 175.986 176.870 -0.020 0.000 1.022 252 L CA -0.099 54.733 54.840 -0.013 0.000 0.814 252 L CB 0.477 42.529 42.059 -0.012 0.000 1.217 252 L HN 0.453 nan 8.230 nan 0.000 0.420 253 R N 1.941 122.424 120.500 -0.028 0.000 2.905 253 R HA 0.452 4.792 4.340 0.000 0.000 0.260 253 R C -1.064 175.225 176.300 -0.018 0.000 1.086 253 R CA -0.827 55.260 56.100 -0.021 0.000 0.978 253 R CB 1.136 31.426 30.300 -0.015 0.000 1.215 253 R HN 0.777 nan 8.270 nan 0.000 0.480 254 D N -0.500 119.896 120.400 -0.007 0.000 2.414 254 D HA 0.046 4.686 4.640 0.000 0.000 0.251 254 D C 1.501 177.818 176.300 0.028 0.000 1.252 254 D CA -0.463 53.537 54.000 0.000 0.000 0.999 254 D CB 0.352 41.151 40.800 -0.001 0.000 1.093 254 D HN 0.588 nan 8.370 nan 0.000 0.515 255 I N -3.949 116.647 120.570 0.043 0.000 2.916 255 I HA 0.144 4.315 4.170 0.000 0.000 0.267 255 I C 1.426 177.646 176.117 0.171 0.000 1.263 255 I CA 0.983 62.355 61.300 0.120 0.000 1.471 255 I CB -0.464 37.598 38.000 0.103 0.000 1.089 255 I HN 0.376 nan 8.210 nan 0.000 0.468 256 G N 0.824 109.666 108.800 0.070 0.000 3.233 256 G HA2 0.370 4.330 3.960 0.000 0.000 0.234 256 G HA3 0.370 4.330 3.960 0.000 0.000 0.234 256 G C 0.896 175.800 174.900 0.006 0.000 1.137 256 G CA -0.254 44.855 45.100 0.014 0.000 0.763 256 G HN 0.448 nan 8.290 nan 0.000 0.549 257 L N -1.275 119.979 121.223 0.052 0.000 4.351 257 L HA -0.165 4.175 4.340 0.000 0.000 0.410 257 L C 1.443 178.302 176.870 -0.017 0.000 1.150 257 L CA -0.070 54.785 54.840 0.025 0.000 0.961 257 L CB -1.837 40.230 42.059 0.013 0.000 2.130 257 L HN 0.366 nan 8.230 nan 0.000 0.787 258 G N -0.301 108.490 108.800 -0.016 0.000 2.510 258 G HA2 0.566 4.526 3.960 0.000 0.000 0.280 258 G HA3 0.566 4.526 3.960 0.000 0.000 0.280 258 G C -2.556 172.331 174.900 -0.021 0.000 1.386 258 G CA -0.847 44.238 45.100 -0.025 0.000 1.047 258 G HN -0.005 nan 8.290 nan 0.000 0.527 259 P HA 0.177 nan 4.420 nan 0.000 0.271 259 P C -0.125 177.166 177.300 -0.015 0.000 1.216 259 P CA -0.324 62.766 63.100 -0.018 0.000 0.776 259 P CB 0.652 32.342 31.700 -0.017 0.000 0.881 260 M N 5.945 125.536 119.600 -0.015 0.000 2.246 260 M HA 0.215 4.696 4.480 0.000 0.000 0.350 260 M C -2.301 173.992 176.300 -0.013 0.000 1.406 260 M CA -1.672 53.620 55.300 -0.015 0.000 1.089 260 M CB -0.673 31.918 32.600 -0.016 0.000 1.782 260 M HN 0.192 nan 8.290 nan 0.000 0.457 261 P HA 0.126 nan 4.420 nan 0.000 0.272 261 P C 0.666 177.960 177.300 -0.010 0.000 1.240 261 P CA -0.403 62.690 63.100 -0.011 0.000 0.791 261 P CB 0.478 32.172 31.700 -0.010 0.000 0.978 262 L N -0.726 120.492 121.223 -0.009 0.000 2.043 262 L HA -0.146 4.194 4.340 0.000 0.000 0.212 262 L C 1.210 178.075 176.870 -0.009 0.000 1.075 262 L CA 1.570 56.405 54.840 -0.008 0.000 0.752 262 L CB -0.751 41.304 42.059 -0.007 0.000 0.891 262 L HN 0.605 nan 8.230 nan 0.000 0.432 263 N N -1.358 117.336 118.700 -0.010 0.000 2.972 263 N HA 0.517 5.257 4.740 0.000 0.000 0.262 263 N C -0.208 175.294 175.510 -0.012 0.000 1.478 263 N CA 0.332 53.376 53.050 -0.011 0.000 0.841 263 N CB 2.184 40.666 38.487 -0.009 0.000 1.512 263 N HN 0.073 nan 8.380 nan 0.000 0.548 264 G N -0.242 108.549 108.800 -0.014 0.000 2.447 264 G HA2 -0.055 3.905 3.960 0.000 0.000 0.220 264 G HA3 -0.055 3.905 3.960 0.000 0.000 0.220 264 G C -1.305 173.585 174.900 -0.018 0.000 1.261 264 G CA -0.301 44.790 45.100 -0.014 0.000 1.000 264 G HN 0.752 nan 8.290 nan 0.000 0.515 265 S N -0.132 115.558 115.700 -0.016 0.000 2.580 265 S HA 0.723 5.193 4.470 0.000 0.000 0.274 265 S C 0.771 175.357 174.600 -0.023 0.000 1.329 265 S CA 0.615 58.802 58.200 -0.021 0.000 1.036 265 S CB 1.237 64.430 63.200 -0.012 0.000 0.919 265 S HN 1.928 nan 8.310 nan 0.000 0.515 266 G N 0.640 109.417 108.800 -0.039 0.000 2.682 266 G HA2 0.675 4.635 3.960 0.000 0.000 0.303 266 G HA3 0.675 4.635 3.960 0.000 0.000 0.303 266 G C -1.737 173.108 174.900 -0.092 0.000 1.341 266 G CA -0.810 44.262 45.100 -0.048 0.000 0.784 266 G HN 0.527 nan 8.290 nan 0.000 0.497 267 R N -1.006 119.422 120.500 -0.119 0.000 2.574 267 R HA 0.657 4.997 4.340 0.000 0.000 0.288 267 R C -1.797 174.417 176.300 -0.143 0.000 1.004 267 R CA -0.660 55.307 56.100 -0.221 0.000 0.895 267 R CB 1.687 31.722 30.300 -0.442 0.000 1.191 267 R HN 0.558 nan 8.270 nan 0.000 0.444 268 L N 5.233 126.382 121.223 -0.124 0.000 2.287 268 L HA 0.624 4.964 4.340 0.000 0.000 0.287 268 L C -1.736 175.117 176.870 -0.029 0.000 1.022 268 L CA -0.384 54.425 54.840 -0.053 0.000 0.814 268 L CB 1.252 43.289 42.059 -0.036 0.000 1.217 268 L HN 0.615 nan 8.230 nan 0.000 0.420 269 L N 5.842 127.093 121.223 0.046 0.000 2.362 269 L HA 0.814 5.154 4.340 0.000 0.000 0.271 269 L C -0.547 176.462 176.870 0.232 0.000 1.002 269 L CA -0.644 54.281 54.840 0.143 0.000 0.818 269 L CB 1.946 44.133 42.059 0.215 0.000 1.298 269 L HN 0.416 nan 8.230 nan 0.000 0.420 270 V N 1.306 121.298 119.914 0.130 0.000 3.007 270 V HA 0.983 5.104 4.120 0.000 0.000 0.311 270 V C -1.374 174.536 176.094 -0.307 0.000 1.120 270 V CA -0.230 62.035 62.300 -0.058 0.000 0.980 270 V CB 2.108 33.903 31.823 -0.047 0.000 1.033 270 V HN 0.938 nan 8.190 nan 0.000 0.429 271 A N 4.205 126.632 122.820 -0.655 0.000 2.455 271 A HA 1.050 5.370 4.320 0.000 0.000 0.300 271 A C -0.680 176.678 177.584 -0.377 0.000 1.040 271 A CA 0.018 51.704 52.037 -0.585 0.000 0.697 271 A CB 1.814 20.234 19.000 -0.966 0.000 1.265 271 A HN 2.254 nan 8.150 nan 0.000 0.407 272 A N 1.735 124.430 122.820 -0.207 0.000 2.587 272 A HA 0.849 5.169 4.320 0.000 0.000 0.293 272 A C -0.810 176.724 177.584 -0.083 0.000 1.087 272 A CA -0.710 51.249 52.037 -0.129 0.000 0.692 272 A CB 1.315 20.258 19.000 -0.094 0.000 1.291 272 A HN 0.791 nan 8.150 nan 0.000 0.407 273 R N 0.242 120.706 120.500 -0.059 0.000 2.338 273 R HA 0.596 4.936 4.340 0.000 0.000 0.317 273 R C -1.692 174.592 176.300 -0.025 0.000 0.968 273 R CA -0.574 55.504 56.100 -0.037 0.000 0.849 273 R CB 1.342 31.623 30.300 -0.032 0.000 1.128 273 R HN 0.442 nan 8.270 nan 0.000 0.448 274 L N 3.109 124.323 121.223 -0.015 0.000 2.353 274 L HA 0.382 4.723 4.340 0.000 0.000 0.270 274 L C 0.880 177.748 176.870 -0.003 0.000 1.003 274 L CA 0.291 55.127 54.840 -0.008 0.000 0.862 274 L CB 1.449 43.507 42.059 -0.003 0.000 1.221 274 L HN 0.967 nan 8.230 nan 0.000 0.430 275 G N 2.416 111.211 108.800 -0.008 0.000 2.536 275 G HA2 -0.379 3.581 3.960 0.000 0.000 0.280 275 G HA3 -0.379 3.581 3.960 0.000 0.000 0.280 275 G C 0.729 175.619 174.900 -0.016 0.000 1.152 275 G CA 0.490 45.584 45.100 -0.010 0.000 0.970 275 G HN 0.692 nan 8.290 nan 0.000 0.549 276 T N -1.867 112.673 114.554 -0.023 0.000 3.086 276 T HA 0.478 4.828 4.350 0.000 0.000 0.250 276 T C 0.766 175.451 174.700 -0.025 0.000 1.074 276 T CA 1.358 63.437 62.100 -0.035 0.000 0.988 276 T CB 0.188 69.018 68.868 -0.063 0.000 0.988 276 T HN 0.781 nan 8.240 nan 0.000 0.530 277 T N 2.684 117.239 114.554 0.002 0.000 2.744 277 T HA 0.467 4.817 4.350 0.000 0.000 0.291 277 T C -0.347 174.364 174.700 0.017 0.000 0.957 277 T CA -0.650 61.473 62.100 0.039 0.000 1.002 277 T CB 1.628 70.551 68.868 0.092 0.000 0.919 277 T HN 0.264 nan 8.240 nan 0.000 0.468 278 R N 3.603 124.110 120.500 0.013 0.000 2.265 278 R HA 0.586 4.927 4.340 0.000 0.000 0.319 278 R C -0.963 175.330 176.300 -0.012 0.000 1.006 278 R CA -0.516 55.575 56.100 -0.016 0.000 0.880 278 R CB 0.396 30.677 30.300 -0.031 0.000 1.077 278 R HN 0.572 nan 8.270 nan 0.000 0.454 279 L N 6.276 127.480 121.223 -0.031 0.000 2.342 279 L HA 0.616 4.956 4.340 0.000 0.000 0.271 279 L C -0.524 176.316 176.870 -0.050 0.000 1.008 279 L CA -1.149 53.676 54.840 -0.026 0.000 0.818 279 L CB 1.769 43.814 42.059 -0.023 0.000 1.296 279 L HN 0.593 nan 8.230 nan 0.000 0.427 280 L N -0.831 120.379 121.223 -0.021 0.000 2.376 280 L HA 0.876 5.216 4.340 0.000 0.000 0.258 280 L C -1.766 175.113 176.870 0.015 0.000 1.013 280 L CA -0.512 54.318 54.840 -0.017 0.000 0.822 280 L CB 2.545 44.623 42.059 0.031 0.000 1.388 280 L HN 0.480 nan 8.230 nan 0.000 0.413 281 D N 0.317 120.732 120.400 0.024 0.000 2.671 281 D HA 0.509 5.149 4.640 0.000 0.000 0.273 281 D C -1.930 174.397 176.300 0.045 0.000 1.264 281 D CA -0.082 53.939 54.000 0.035 0.000 0.788 281 D CB 2.536 43.342 40.800 0.011 0.000 1.324 281 D HN 1.019 nan 8.370 nan 0.000 0.424 282 N N 0.048 118.765 118.700 0.028 0.000 2.961 282 N HA 0.641 5.381 4.740 0.000 0.000 0.245 282 N C -1.780 173.698 175.510 -0.053 0.000 1.404 282 N CA -0.780 52.261 53.050 -0.014 0.000 0.880 282 N CB 1.610 40.082 38.487 -0.024 0.000 1.461 282 N HN 0.423 nan 8.380 nan 0.000 0.510 283 I N -0.378 120.129 120.570 -0.105 0.000 2.918 283 I HA 0.713 4.883 4.170 0.000 0.000 0.301 283 I C -0.991 175.038 176.117 -0.145 0.000 1.312 283 I CA -1.070 60.171 61.300 -0.097 0.000 1.007 283 I CB 2.070 40.041 38.000 -0.050 0.000 1.281 283 I HN 0.978 nan 8.210 nan 0.000 0.440 284 A N 6.939 129.686 122.820 -0.122 0.000 2.462 284 A HA 0.584 4.904 4.320 0.000 0.000 0.243 284 A C -0.716 176.808 177.584 -0.100 0.000 1.076 284 A CA 0.109 52.075 52.037 -0.117 0.000 0.773 284 A CB 0.119 19.076 19.000 -0.071 0.000 1.010 284 A HN 0.468 nan 8.150 nan 0.000 0.493 285 I N 1.758 122.272 120.570 -0.093 0.000 2.582 285 I HA 0.373 4.543 4.170 0.000 0.000 0.292 285 I C -0.726 175.351 176.117 -0.067 0.000 1.066 285 I CA -0.486 60.764 61.300 -0.082 0.000 1.053 285 I CB 2.006 39.963 38.000 -0.071 0.000 1.241 285 I HN 0.588 nan 8.210 nan 0.000 0.421 286 E N 5.799 125.959 120.200 -0.067 0.000 2.182 286 E HA 0.391 4.741 4.350 0.000 0.000 0.258 286 E C -0.532 176.042 176.600 -0.044 0.000 0.879 286 E CA -0.747 55.623 56.400 -0.050 0.000 0.754 286 E CB 2.404 32.074 29.700 -0.049 0.000 1.162 286 E HN 0.274 nan 8.360 nan 0.000 0.419 287 I N 2.569 123.120 120.570 -0.033 0.000 2.347 287 I HA 0.390 4.560 4.170 0.000 0.000 0.294 287 I C 1.059 177.164 176.117 -0.020 0.000 1.090 287 I CA 0.634 61.919 61.300 -0.026 0.000 1.314 287 I CB -0.378 37.609 38.000 -0.021 0.000 1.423 287 I HN 0.626 nan 8.210 nan 0.000 0.503 288 G N 0.000 108.789 108.800 -0.019 0.000 5.446 288 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 288 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 288 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925