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 2pyu_1_A DATA FIRST_RESID -11 DATA SEQUENCE HHSSGLVPRG SHMQKVVLAT GNVGKVRELA SLLSDFGLDI VAQTDLGVDS DATA SEQUENCE AEETGLTFIE NAILKARHAA KVTALPAIAD ASGLAVDVLG GAPGIYSARY DATA SEQUENCE SGEDATDQKN LQKLLETMKD VPDDQRQARF HCVLVYLRHA EDPTPLVCHG DATA SEQUENCE SWPGVITREP AGTGGFGYDP IFFVPSEGKT AAELTREEKS AISHRGQALK DATA SEQUENCE LLLDALRN 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 -11 H HA 0.000 nan 4.556 nan 0.000 0.296 -11 H C 0.000 175.318 175.328 -0.016 0.000 0.993 -11 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 -11 H CB 0.000 29.720 29.762 -0.070 0.000 1.292 -10 H N -1.228 117.924 119.070 0.136 0.000 2.827 -10 H HA 0.151 4.713 4.556 0.010 0.000 0.260 -10 H C -1.660 173.684 175.328 0.028 0.000 1.224 -10 H CA 0.101 56.179 56.048 0.050 0.000 1.737 -10 H CB 0.196 29.974 29.762 0.028 0.000 1.891 -10 H HN 0.194 nan 8.280 nan 0.000 0.491 -9 S N 2.144 117.988 115.700 0.240 0.000 2.655 -9 S HA 0.389 4.865 4.470 0.010 0.000 0.265 -9 S C 0.154 174.854 174.600 0.167 0.000 1.240 -9 S CA 0.037 58.328 58.200 0.152 0.000 0.986 -9 S CB 1.215 64.456 63.200 0.068 0.000 0.985 -9 S HN 0.612 nan 8.310 nan 0.000 0.562 -8 S N 0.298 116.051 115.700 0.088 0.000 2.573 -8 S HA 0.482 4.958 4.470 0.010 0.000 0.277 -8 S C 1.086 175.694 174.600 0.014 0.000 1.346 -8 S CA 0.586 58.824 58.200 0.064 0.000 1.034 -8 S CB 0.460 63.688 63.200 0.047 0.000 0.879 -8 S HN 1.591 nan 8.310 nan 0.000 0.528 -7 G N 0.878 109.684 108.800 0.011 0.000 2.144 -7 G HA2 -0.170 3.796 3.960 0.010 0.000 0.218 -7 G HA3 -0.170 3.796 3.960 0.010 0.000 0.218 -7 G C 0.396 175.233 174.900 -0.104 0.000 0.988 -7 G CA 0.118 45.210 45.100 -0.014 0.000 0.659 -7 G HN 0.573 nan 8.290 nan 0.000 0.522 -6 L N -0.293 120.831 121.223 -0.164 0.000 2.408 -6 L HA 0.387 4.733 4.340 0.010 0.000 0.215 -6 L C 1.346 178.234 176.870 0.030 0.000 1.081 -6 L CA 1.018 55.653 54.840 -0.342 0.000 0.840 -6 L CB 0.230 41.877 42.059 -0.687 0.000 1.002 -6 L HN 0.454 nan 8.230 nan 0.000 0.468 -5 V N -3.387 116.579 119.914 0.086 0.000 2.962 -5 V HA 0.656 4.782 4.120 0.010 0.000 0.313 -5 V C -2.703 173.439 176.094 0.079 0.000 1.099 -5 V CA -1.981 60.398 62.300 0.131 0.000 0.971 -5 V CB 1.826 33.766 31.823 0.196 0.000 1.028 -5 V HN -0.130 nan 8.190 nan 0.000 0.430 -4 P HA 0.505 nan 4.420 nan 0.000 0.282 -4 P C -1.119 176.151 177.300 -0.050 0.000 1.249 -4 P CA -0.464 62.596 63.100 -0.066 0.000 0.806 -4 P CB 1.023 32.465 31.700 -0.429 0.000 0.984 -3 R N 1.228 121.772 120.500 0.073 0.000 2.664 -3 R HA 0.582 4.928 4.340 0.010 0.000 0.281 -3 R C 0.444 176.866 176.300 0.202 0.000 1.383 -3 R CA -0.261 55.900 56.100 0.101 0.000 1.563 -3 R CB 0.553 30.909 30.300 0.093 0.000 1.131 -3 R HN 0.764 nan 8.270 nan 0.000 0.599 -2 G N -0.767 108.145 108.800 0.187 0.000 4.890 -2 G HA2 -0.090 3.876 3.960 0.010 0.000 0.225 -2 G HA3 -0.090 3.876 3.960 0.010 0.000 0.225 -2 G C 0.159 175.035 174.900 -0.040 0.000 2.100 -2 G CA -0.320 44.762 45.100 -0.030 0.000 0.773 -2 G HN 0.375 nan 8.290 nan 0.000 0.279 -1 S N 0.391 116.159 115.700 0.113 0.000 2.468 -1 S HA 0.087 4.563 4.470 0.010 0.000 0.226 -1 S C 1.456 176.084 174.600 0.047 0.000 1.051 -1 S CA 0.203 58.443 58.200 0.066 0.000 0.943 -1 S CB -0.195 63.061 63.200 0.093 0.000 0.810 -1 S HN 0.723 nan 8.310 nan 0.000 0.509 0 H N 1.024 120.104 119.070 0.018 0.000 2.822 0 H HA 0.189 4.751 4.556 0.010 0.000 0.373 0 H C 0.213 175.559 175.328 0.030 0.000 1.223 0 H CA 0.092 56.153 56.048 0.021 0.000 1.436 0 H CB -0.040 29.734 29.762 0.020 0.000 1.439 0 H HN 0.187 nan 8.280 nan 0.000 0.618 1 M N 1.052 120.670 119.600 0.029 0.000 2.342 1 M HA 0.141 4.627 4.480 0.010 0.000 0.332 1 M C 0.091 176.421 176.300 0.050 0.000 1.166 1 M CA -0.774 54.518 55.300 -0.013 0.000 1.086 1 M CB 1.236 33.851 32.600 0.024 0.000 1.541 1 M HN 0.679 nan 8.290 nan 0.000 0.462 2 Q N 2.163 121.983 119.800 0.033 0.000 2.325 2 Q HA 0.304 4.650 4.340 0.010 0.000 0.262 2 Q C -1.025 175.013 176.000 0.062 0.000 0.968 2 Q CA -0.206 55.649 55.803 0.087 0.000 0.877 2 Q CB 1.192 29.990 28.738 0.099 0.000 1.253 2 Q HN 0.523 nan 8.270 nan 0.000 0.448 3 K N 2.786 123.221 120.400 0.059 0.000 2.322 3 K HA 0.426 4.752 4.320 0.010 0.000 0.283 3 K C -1.213 175.405 176.600 0.029 0.000 1.042 3 K CA -0.337 55.968 56.287 0.031 0.000 0.958 3 K CB 0.575 33.090 32.500 0.025 0.000 0.984 3 K HN 0.538 nan 8.250 nan 0.000 0.473 4 V N 4.761 124.672 119.914 -0.006 0.000 2.577 4 V HA 0.176 4.302 4.120 0.010 0.000 0.303 4 V C -0.679 175.376 176.094 -0.065 0.000 1.042 4 V CA -1.066 61.215 62.300 -0.033 0.000 0.872 4 V CB 1.696 33.453 31.823 -0.110 0.000 0.998 4 V HN 0.587 nan 8.190 nan 0.000 0.423 5 V N 6.679 126.561 119.914 -0.053 0.000 2.461 5 V HA 0.500 4.626 4.120 0.010 0.000 0.275 5 V C -0.277 175.767 176.094 -0.084 0.000 1.047 5 V CA -0.284 61.982 62.300 -0.058 0.000 0.955 5 V CB 1.336 33.133 31.823 -0.042 0.000 0.988 5 V HN 0.739 nan 8.190 nan 0.000 0.471 6 L N 7.265 128.436 121.223 -0.087 0.000 2.290 6 L HA 0.622 4.968 4.340 0.010 0.000 0.284 6 L C 0.925 177.759 176.870 -0.061 0.000 1.078 6 L CA 0.406 55.190 54.840 -0.093 0.000 0.815 6 L CB 1.099 43.097 42.059 -0.101 0.000 1.162 6 L HN 0.780 nan 8.230 nan 0.000 0.435 7 A N 3.921 126.712 122.820 -0.048 0.000 3.046 7 A HA 0.451 4.777 4.320 0.010 0.000 0.259 7 A C 0.397 177.974 177.584 -0.011 0.000 1.843 7 A CA 0.507 52.534 52.037 -0.016 0.000 1.451 7 A CB -1.040 17.964 19.000 0.007 0.000 1.025 7 A HN 0.787 nan 8.150 nan 0.000 0.625 8 T N -1.745 112.796 114.554 -0.022 0.000 2.786 8 T HA 0.507 4.863 4.350 0.010 0.000 0.316 8 T C 0.627 175.311 174.700 -0.028 0.000 1.503 8 T CA 0.305 62.390 62.100 -0.024 0.000 1.019 8 T CB 1.184 70.027 68.868 -0.041 0.000 1.415 8 T HN 0.521 nan 8.240 nan 0.000 0.496 9 G N 1.503 110.287 108.800 -0.027 0.000 3.277 9 G HA2 0.162 4.127 3.960 0.010 0.000 0.243 9 G HA3 0.162 4.127 3.960 0.010 0.000 0.243 9 G C 0.364 175.240 174.900 -0.041 0.000 1.107 9 G CA -0.289 44.793 45.100 -0.030 0.000 0.771 9 G HN 0.664 nan 8.290 nan 0.000 0.544 10 N N 1.156 119.825 118.700 -0.051 0.000 2.427 10 N HA 0.025 4.771 4.740 0.010 0.000 0.269 10 N C 1.461 176.932 175.510 -0.065 0.000 1.235 10 N CA 0.065 53.075 53.050 -0.066 0.000 0.934 10 N CB 1.360 39.795 38.487 -0.087 0.000 1.121 10 N HN -0.107 nan 8.380 nan 0.000 0.480 11 V N 4.416 124.295 119.914 -0.059 0.000 2.392 11 V HA -0.127 3.999 4.120 0.010 0.000 0.249 11 V C 1.849 177.908 176.094 -0.059 0.000 1.059 11 V CA 2.562 64.830 62.300 -0.053 0.000 1.051 11 V CB -0.988 30.809 31.823 -0.044 0.000 0.658 11 V HN 0.811 nan 8.190 nan 0.000 0.455 12 G N -0.483 108.275 108.800 -0.069 0.000 2.459 12 G HA2 -0.286 3.680 3.960 0.010 0.000 0.217 12 G HA3 -0.286 3.680 3.960 0.010 0.000 0.217 12 G C 1.631 176.485 174.900 -0.077 0.000 1.183 12 G CA 1.064 46.120 45.100 -0.073 0.000 0.776 12 G HN 0.531 nan 8.290 nan 0.000 0.552 13 K N -0.149 120.198 120.400 -0.088 0.000 2.063 13 K HA -0.048 4.278 4.320 0.010 0.000 0.208 13 K C 2.597 179.150 176.600 -0.080 0.000 1.048 13 K CA 1.201 57.435 56.287 -0.088 0.000 0.928 13 K CB -0.319 32.126 32.500 -0.092 0.000 0.713 13 K HN 0.226 nan 8.250 nan 0.000 0.442 14 V N 1.361 121.232 119.914 -0.072 0.000 2.307 14 V HA -0.239 3.887 4.120 0.010 0.000 0.245 14 V C 2.225 178.284 176.094 -0.059 0.000 1.045 14 V CA 1.621 63.882 62.300 -0.066 0.000 1.024 14 V CB -0.491 31.298 31.823 -0.057 0.000 0.651 14 V HN 0.286 nan 8.190 nan 0.000 0.449 15 R N -0.036 120.433 120.500 -0.053 0.000 2.083 15 R HA -0.241 4.105 4.340 0.010 0.000 0.237 15 R C 2.413 178.686 176.300 -0.046 0.000 1.137 15 R CA 2.010 58.083 56.100 -0.045 0.000 0.951 15 R CB -0.428 29.847 30.300 -0.041 0.000 0.851 15 R HN 0.693 nan 8.270 nan 0.000 0.434 16 E N 0.802 120.969 120.200 -0.055 0.000 2.051 16 E HA -0.225 4.131 4.350 0.010 0.000 0.192 16 E C 1.971 178.535 176.600 -0.059 0.000 0.991 16 E CA 1.141 57.507 56.400 -0.057 0.000 0.799 16 E CB -0.012 29.646 29.700 -0.069 0.000 0.748 16 E HN 0.153 nan 8.360 nan 0.000 0.449 17 L N 0.714 121.892 121.223 -0.074 0.000 2.072 17 L HA 0.017 4.363 4.340 0.010 0.000 0.205 17 L C 2.384 179.209 176.870 -0.074 0.000 1.079 17 L CA 1.878 56.666 54.840 -0.088 0.000 0.752 17 L CB -0.581 41.409 42.059 -0.114 0.000 0.906 17 L HN 0.227 nan 8.230 nan 0.000 0.436 18 A N -1.461 121.322 122.820 -0.062 0.000 1.908 18 A HA -0.282 4.043 4.320 0.010 0.000 0.218 18 A C 2.548 180.121 177.584 -0.018 0.000 1.181 18 A CA 2.146 54.157 52.037 -0.044 0.000 0.627 18 A CB -1.162 17.815 19.000 -0.038 0.000 0.818 18 A HN 0.537 nan 8.150 nan 0.000 0.445 19 S N -0.661 115.029 115.700 -0.017 0.000 2.383 19 S HA -0.065 4.411 4.470 0.010 0.000 0.227 19 S C 1.905 176.519 174.600 0.022 0.000 1.026 19 S CA 1.378 59.578 58.200 -0.001 0.000 0.981 19 S CB -0.457 62.736 63.200 -0.012 0.000 0.818 19 S HN 0.482 nan 8.310 nan 0.000 0.472 20 L N 0.428 121.660 121.223 0.014 0.000 2.156 20 L HA 0.128 4.474 4.340 0.010 0.000 0.208 20 L C 2.119 179.069 176.870 0.134 0.000 1.095 20 L CA 0.850 55.721 54.840 0.053 0.000 0.770 20 L CB -0.223 41.835 42.059 -0.002 0.000 0.914 20 L HN 0.332 nan 8.230 nan 0.000 0.439 21 L N -2.144 119.115 121.223 0.060 0.000 2.513 21 L HA 0.041 4.386 4.340 0.010 0.000 0.222 21 L C 2.526 179.521 176.870 0.208 0.000 1.096 21 L CA -0.026 54.858 54.840 0.073 0.000 0.857 21 L CB 0.038 42.026 42.059 -0.118 0.000 1.026 21 L HN 0.120 nan 8.230 nan 0.000 0.469 22 S N 0.687 116.461 115.700 0.123 0.000 2.393 22 S HA -0.280 4.196 4.470 0.010 0.000 0.235 22 S C 1.555 176.223 174.600 0.113 0.000 1.061 22 S CA 2.196 60.449 58.200 0.088 0.000 1.129 22 S CB -0.160 63.072 63.200 0.053 0.000 1.011 22 S HN 0.458 nan 8.310 nan 0.000 0.436 23 D N -0.185 120.294 120.400 0.131 0.000 2.218 23 D HA -0.074 4.572 4.640 0.010 0.000 0.204 23 D C 1.268 177.547 176.300 -0.036 0.000 0.976 23 D CA 0.906 54.914 54.000 0.013 0.000 0.853 23 D CB -0.314 40.443 40.800 -0.073 0.000 0.939 23 D HN 0.541 nan 8.370 nan 0.000 0.481 24 F N -0.091 119.856 119.950 -0.006 0.000 2.811 24 F HA 0.204 4.737 4.527 0.011 0.000 0.301 24 F C 1.833 177.624 175.800 -0.015 0.000 1.151 24 F CA 0.184 58.185 58.000 0.002 0.000 1.412 24 F CB 0.296 39.312 39.000 0.027 0.000 1.113 24 F HN -0.029 nan 8.300 nan 0.000 0.579 25 G N 0.988 109.868 108.800 0.134 0.000 2.132 25 G HA2 -0.274 3.692 3.960 0.010 0.000 0.234 25 G HA3 -0.274 3.692 3.960 0.010 0.000 0.234 25 G C -0.082 174.843 174.900 0.043 0.000 0.989 25 G CA -0.410 44.714 45.100 0.040 0.000 0.676 25 G HN 0.259 nan 8.290 nan 0.000 0.522 26 L N 0.833 122.104 121.223 0.080 0.000 2.282 26 L HA 0.518 4.864 4.340 0.010 0.000 0.288 26 L C -0.316 176.562 176.870 0.014 0.000 1.033 26 L CA -0.857 54.008 54.840 0.041 0.000 0.807 26 L CB 1.627 43.695 42.059 0.015 0.000 1.209 26 L HN 0.154 nan 8.230 nan 0.000 0.423 27 D N 4.492 124.896 120.400 0.006 0.000 2.467 27 D HA 0.266 4.912 4.640 0.010 0.000 0.220 27 D C -0.402 175.885 176.300 -0.022 0.000 1.103 27 D CA -0.367 53.632 54.000 -0.001 0.000 0.886 27 D CB 0.590 41.396 40.800 0.011 0.000 1.025 27 D HN 0.087 nan 8.370 nan 0.000 0.514 28 I N 4.046 124.593 120.570 -0.038 0.000 2.395 28 I HA 0.300 4.475 4.170 0.010 0.000 0.289 28 I C 0.021 176.108 176.117 -0.050 0.000 1.023 28 I CA -0.735 60.527 61.300 -0.064 0.000 1.350 28 I CB 1.164 39.113 38.000 -0.085 0.000 1.409 28 I HN 0.182 nan 8.210 nan 0.000 0.507 29 V N 5.240 125.123 119.914 -0.052 0.000 2.709 29 V HA 0.558 4.684 4.120 0.010 0.000 0.308 29 V C 0.362 176.429 176.094 -0.046 0.000 1.062 29 V CA -1.054 61.222 62.300 -0.040 0.000 0.901 29 V CB 1.929 33.734 31.823 -0.029 0.000 1.003 29 V HN 0.884 nan 8.190 nan 0.000 0.425 30 A N 3.138 125.933 122.820 -0.041 0.000 2.498 30 A HA 0.235 4.561 4.320 0.010 0.000 0.239 30 A C 1.275 178.837 177.584 -0.036 0.000 1.068 30 A CA 0.529 52.541 52.037 -0.040 0.000 0.766 30 A CB 0.193 19.171 19.000 -0.036 0.000 1.003 30 A HN 1.069 nan 8.150 nan 0.000 0.497 31 Q N 1.963 121.742 119.800 -0.035 0.000 2.224 31 Q HA -0.177 4.169 4.340 0.010 0.000 0.203 31 Q C 1.343 177.327 176.000 -0.027 0.000 0.970 31 Q CA 1.939 57.722 55.803 -0.035 0.000 0.865 31 Q CB -0.824 27.895 28.738 -0.031 0.000 0.922 31 Q HN 0.865 nan 8.270 nan 0.000 0.445 32 T N -0.699 113.843 114.554 -0.020 0.000 2.821 32 T HA -0.151 4.204 4.350 0.010 0.000 0.267 32 T C 1.103 175.794 174.700 -0.016 0.000 1.046 32 T CA 1.231 63.322 62.100 -0.014 0.000 1.139 32 T CB -0.399 68.462 68.868 -0.013 0.000 0.871 32 T HN 0.227 nan 8.240 nan 0.000 0.454 33 D N 1.776 122.164 120.400 -0.019 0.000 2.190 33 D HA -0.024 4.622 4.640 0.010 0.000 0.200 33 D C 1.608 177.897 176.300 -0.017 0.000 0.992 33 D CA 0.805 54.795 54.000 -0.018 0.000 0.854 33 D CB -0.320 40.469 40.800 -0.019 0.000 0.936 33 D HN 0.425 nan 8.370 nan 0.000 0.462 34 L N -0.864 120.346 121.223 -0.022 0.000 2.653 34 L HA 0.278 4.624 4.340 0.010 0.000 0.231 34 L C 1.264 178.119 176.870 -0.025 0.000 1.153 34 L CA 0.129 54.955 54.840 -0.024 0.000 0.933 34 L CB -0.105 41.936 42.059 -0.030 0.000 1.175 34 L HN 0.090 nan 8.230 nan 0.000 0.473 35 G N 0.561 109.350 108.800 -0.019 0.000 2.143 35 G HA2 -0.253 3.713 3.960 0.010 0.000 0.248 35 G HA3 -0.253 3.713 3.960 0.010 0.000 0.248 35 G C 0.225 175.117 174.900 -0.015 0.000 0.991 35 G CA 0.061 45.153 45.100 -0.013 0.000 0.689 35 G HN 0.148 nan 8.290 nan 0.000 0.522 36 V N 1.672 121.569 119.914 -0.027 0.000 2.470 36 V HA 0.289 4.415 4.120 0.010 0.000 0.276 36 V C 0.593 176.711 176.094 0.039 0.000 1.040 36 V CA -0.603 61.675 62.300 -0.037 0.000 1.008 36 V CB 1.064 32.830 31.823 -0.095 0.000 0.990 36 V HN 0.287 nan 8.190 nan 0.000 0.477 37 D N 2.639 123.102 120.400 0.105 0.000 2.358 37 D HA 0.179 4.824 4.640 0.010 0.000 0.244 37 D C 0.438 176.861 176.300 0.204 0.000 1.163 37 D CA -0.062 54.017 54.000 0.132 0.000 0.945 37 D CB 0.902 41.765 40.800 0.106 0.000 1.152 37 D HN 0.509 nan 8.370 nan 0.000 0.451 38 S N 0.010 115.769 115.700 0.098 0.000 2.552 38 S HA 0.274 4.750 4.470 0.010 0.000 0.289 38 S C 0.150 174.726 174.600 -0.041 0.000 1.304 38 S CA -0.566 57.668 58.200 0.056 0.000 1.063 38 S CB 0.473 63.684 63.200 0.019 0.000 0.848 38 S HN 0.481 nan 8.310 nan 0.000 0.499 39 A N 3.450 126.201 122.820 -0.114 0.000 2.371 39 A HA 0.304 4.630 4.320 0.010 0.000 0.257 39 A C 0.429 177.925 177.584 -0.147 0.000 1.089 39 A CA -0.502 51.339 52.037 -0.326 0.000 0.794 39 A CB 0.226 19.082 19.000 -0.241 0.000 1.029 39 A HN 0.709 nan 8.150 nan 0.000 0.488 40 E N 1.530 121.639 120.200 -0.151 0.000 2.328 40 E HA 0.045 4.401 4.350 0.010 0.000 0.265 40 E C -0.455 176.110 176.600 -0.057 0.000 1.057 40 E CA 0.373 56.726 56.400 -0.079 0.000 0.916 40 E CB 0.330 29.987 29.700 -0.073 0.000 0.993 40 E HN 0.582 nan 8.360 nan 0.000 0.446 41 E N 2.382 122.563 120.200 -0.032 0.000 1.893 41 E HA 0.070 4.426 4.350 0.010 0.000 0.269 41 E C 0.326 176.903 176.600 -0.038 0.000 1.129 41 E CA 0.002 56.385 56.400 -0.029 0.000 0.904 41 E CB 0.599 30.291 29.700 -0.013 0.000 1.077 41 E HN 0.234 nan 8.360 nan 0.000 0.407 42 T N 1.456 115.985 114.554 -0.041 0.000 3.069 42 T HA 0.117 4.473 4.350 0.010 0.000 0.252 42 T C 0.667 175.335 174.700 -0.053 0.000 1.053 42 T CA -0.046 62.032 62.100 -0.037 0.000 0.964 42 T CB 0.375 69.225 68.868 -0.030 0.000 1.005 42 T HN 0.485 nan 8.240 nan 0.000 0.532 43 G N 0.152 108.910 108.800 -0.071 0.000 2.504 43 G HA2 0.499 4.465 3.960 0.010 0.000 0.288 43 G HA3 0.499 4.465 3.960 0.010 0.000 0.288 43 G C 0.409 175.223 174.900 -0.143 0.000 1.182 43 G CA -0.531 44.517 45.100 -0.086 0.000 0.894 43 G HN 0.391 nan 8.290 nan 0.000 0.521 44 L N 0.203 121.341 121.223 -0.143 0.000 2.640 44 L HA 0.230 4.576 4.340 0.010 0.000 0.230 44 L C 1.040 177.746 176.870 -0.272 0.000 1.123 44 L CA 0.148 54.873 54.840 -0.191 0.000 0.900 44 L CB -0.157 41.835 42.059 -0.112 0.000 1.146 44 L HN 0.674 nan 8.230 nan 0.000 0.484 45 T N -5.911 108.481 114.554 -0.269 0.000 2.906 45 T HA 0.400 4.756 4.350 0.010 0.000 0.295 45 T C 0.573 175.091 174.700 -0.304 0.000 1.075 45 T CA -0.613 61.280 62.100 -0.345 0.000 1.005 45 T CB 1.335 70.091 68.868 -0.185 0.000 1.136 45 T HN -0.176 nan 8.240 nan 0.000 0.498 46 F N 0.373 120.248 119.950 -0.124 0.000 2.095 46 F HA 0.095 4.626 4.527 0.008 0.000 0.298 46 F C 2.337 178.074 175.800 -0.105 0.000 1.104 46 F CA 0.736 58.666 58.000 -0.116 0.000 1.232 46 F CB -0.969 37.943 39.000 -0.147 0.000 0.987 46 F HN 0.508 nan 8.300 nan 0.000 0.475 47 I N -0.083 120.519 120.570 0.052 0.000 2.163 47 I HA -0.293 3.882 4.170 0.010 0.000 0.243 47 I C 2.289 178.409 176.117 0.004 0.000 1.085 47 I CA 1.560 62.869 61.300 0.015 0.000 1.347 47 I CB -0.497 37.506 38.000 0.005 0.000 1.044 47 I HN 0.193 nan 8.210 nan 0.000 0.408 48 E N 0.618 120.805 120.200 -0.023 0.000 2.077 48 E HA -0.214 4.142 4.350 0.010 0.000 0.193 48 E C 1.948 178.538 176.600 -0.017 0.000 0.989 48 E CA 1.145 57.529 56.400 -0.027 0.000 0.800 48 E CB -0.114 29.555 29.700 -0.050 0.000 0.746 48 E HN 0.431 nan 8.360 nan 0.000 0.452 49 N N 0.582 119.272 118.700 -0.016 0.000 2.120 49 N HA -0.139 4.607 4.740 0.010 0.000 0.188 49 N C 1.678 177.203 175.510 0.024 0.000 1.024 49 N CA 1.318 54.369 53.050 0.003 0.000 0.852 49 N CB -0.308 38.187 38.487 0.014 0.000 1.003 49 N HN 0.140 nan 8.380 nan 0.000 0.424 50 A N 1.036 123.878 122.820 0.036 0.000 1.898 50 A HA -0.032 4.294 4.320 0.010 0.000 0.216 50 A C 2.328 179.925 177.584 0.022 0.000 1.181 50 A CA 0.810 52.865 52.037 0.030 0.000 0.620 50 A CB -0.546 18.470 19.000 0.026 0.000 0.819 50 A HN 0.215 nan 8.150 nan 0.000 0.442 51 I N -0.419 120.161 120.570 0.017 0.000 2.252 51 I HA -0.230 3.945 4.170 0.010 0.000 0.245 51 I C 2.336 178.464 176.117 0.019 0.000 1.102 51 I CA 0.958 62.266 61.300 0.014 0.000 1.385 51 I CB -0.335 37.668 38.000 0.005 0.000 1.064 51 I HN 0.283 nan 8.210 nan 0.000 0.414 52 L N 0.579 121.811 121.223 0.015 0.000 2.046 52 L HA -0.224 4.122 4.340 0.010 0.000 0.208 52 L C 2.543 179.441 176.870 0.047 0.000 1.077 52 L CA 1.578 56.429 54.840 0.020 0.000 0.747 52 L CB -0.500 41.559 42.059 -0.001 0.000 0.896 52 L HN 0.207 nan 8.230 nan 0.000 0.432 53 K N -0.202 120.224 120.400 0.044 0.000 2.103 53 K HA -0.078 4.248 4.320 0.010 0.000 0.204 53 K C 2.221 178.870 176.600 0.081 0.000 1.052 53 K CA 1.185 57.514 56.287 0.071 0.000 0.945 53 K CB -0.181 32.348 32.500 0.048 0.000 0.722 53 K HN 0.263 nan 8.250 nan 0.000 0.443 54 A N 1.754 124.603 122.820 0.048 0.000 1.897 54 A HA -0.157 4.169 4.320 0.010 0.000 0.215 54 A C 2.130 179.739 177.584 0.043 0.000 1.181 54 A CA 1.294 53.351 52.037 0.034 0.000 0.620 54 A CB -0.436 18.580 19.000 0.027 0.000 0.821 54 A HN 0.222 nan 8.150 nan 0.000 0.443 55 R N -1.148 119.382 120.500 0.050 0.000 2.091 55 R HA -0.248 4.097 4.340 0.010 0.000 0.238 55 R C 2.170 178.520 176.300 0.083 0.000 1.136 55 R CA 2.150 58.280 56.100 0.051 0.000 0.959 55 R CB -0.516 29.809 30.300 0.043 0.000 0.856 55 R HN 0.722 nan 8.270 nan 0.000 0.437 56 H N 0.126 119.199 119.070 0.005 0.000 2.293 56 H HA -0.002 4.562 4.556 0.013 0.000 0.300 56 H C 1.773 177.106 175.328 0.008 0.000 1.082 56 H CA 2.286 58.338 56.048 0.007 0.000 1.308 56 H CB -0.398 29.367 29.762 0.004 0.000 1.375 56 H HN 0.339 nan 8.280 nan 0.000 0.495 57 A N 0.994 123.747 122.820 -0.111 0.000 1.908 57 A HA -0.126 4.200 4.320 0.010 0.000 0.218 57 A C 2.651 180.173 177.584 -0.104 0.000 1.181 57 A CA 2.151 54.089 52.037 -0.164 0.000 0.627 57 A CB -1.463 17.500 19.000 -0.062 0.000 0.818 57 A HN 0.661 nan 8.150 nan 0.000 0.445 58 A N -0.367 122.432 122.820 -0.036 0.000 1.930 58 A HA -0.127 4.199 4.320 0.010 0.000 0.217 58 A C 2.067 179.648 177.584 -0.006 0.000 1.175 58 A CA 2.311 54.349 52.037 0.001 0.000 0.627 58 A CB -0.366 18.656 19.000 0.037 0.000 0.815 58 A HN 0.470 nan 8.150 nan 0.000 0.443 59 K N -0.214 120.175 120.400 -0.018 0.000 2.097 59 K HA -0.008 4.318 4.320 0.010 0.000 0.205 59 K C 1.502 178.079 176.600 -0.038 0.000 1.050 59 K CA 1.782 58.067 56.287 -0.003 0.000 0.938 59 K CB -0.486 32.029 32.500 0.026 0.000 0.718 59 K HN 0.180 nan 8.250 nan 0.000 0.442 60 V N 0.572 120.420 119.914 -0.111 0.000 2.788 60 V HA -0.105 4.021 4.120 0.010 0.000 0.251 60 V C 2.024 178.074 176.094 -0.073 0.000 1.068 60 V CA 1.894 64.124 62.300 -0.115 0.000 1.090 60 V CB -0.236 31.445 31.823 -0.236 0.000 0.710 60 V HN 0.691 nan 8.190 nan 0.000 0.467 61 T N -3.339 111.177 114.554 -0.064 0.000 3.015 61 T HA 0.385 4.740 4.350 0.010 0.000 0.250 61 T C 1.316 176.008 174.700 -0.013 0.000 1.057 61 T CA 0.763 62.841 62.100 -0.037 0.000 1.066 61 T CB 0.450 69.295 68.868 -0.037 0.000 0.959 61 T HN 1.050 nan 8.240 nan 0.000 0.488 62 A N 0.571 123.389 122.820 -0.003 0.000 2.860 62 A HA -0.075 4.251 4.320 0.010 0.000 0.267 62 A C 0.182 177.783 177.584 0.028 0.000 1.421 62 A CA 0.937 52.983 52.037 0.016 0.000 0.831 62 A CB -2.648 16.356 19.000 0.007 0.000 1.041 62 A HN 0.644 nan 8.150 nan 0.000 0.623 63 L N -1.161 120.080 121.223 0.029 0.000 2.322 63 L HA 0.583 4.929 4.340 0.010 0.000 0.269 63 L C -2.150 174.763 176.870 0.071 0.000 1.012 63 L CA -2.824 52.042 54.840 0.044 0.000 0.815 63 L CB 1.414 43.487 42.059 0.024 0.000 1.295 63 L HN -0.026 nan 8.230 nan 0.000 0.438 64 P HA 0.178 nan 4.420 nan 0.000 0.269 64 P C -1.356 176.014 177.300 0.117 0.000 1.215 64 P CA -0.125 63.073 63.100 0.163 0.000 0.780 64 P CB 0.755 32.611 31.700 0.259 0.000 0.898 65 A N 2.491 125.388 122.820 0.129 0.000 2.455 65 A HA 0.682 5.008 4.320 0.010 0.000 0.300 65 A C -0.995 176.572 177.584 -0.029 0.000 1.040 65 A CA -0.593 51.453 52.037 0.014 0.000 0.697 65 A CB 0.838 19.849 19.000 0.018 0.000 1.265 65 A HN 0.411 nan 8.150 nan 0.000 0.407 66 I N 1.492 121.965 120.570 -0.162 0.000 2.412 66 I HA 0.671 4.847 4.170 0.010 0.000 0.296 66 I C 0.456 176.515 176.117 -0.097 0.000 0.987 66 I CA -0.244 60.940 61.300 -0.193 0.000 1.180 66 I CB 1.999 39.781 38.000 -0.362 0.000 1.340 66 I HN 0.823 nan 8.210 nan 0.000 0.455 67 A N 4.481 127.267 122.820 -0.056 0.000 2.527 67 A HA 0.792 5.118 4.320 0.010 0.000 0.293 67 A C -1.723 175.843 177.584 -0.030 0.000 1.117 67 A CA -0.591 51.426 52.037 -0.033 0.000 0.723 67 A CB 1.726 20.724 19.000 -0.003 0.000 1.313 67 A HN 0.699 nan 8.150 nan 0.000 0.411 68 D N -0.539 119.847 120.400 -0.023 0.000 2.477 68 D HA 0.770 5.416 4.640 0.010 0.000 0.234 68 D C -0.613 175.690 176.300 0.006 0.000 1.048 68 D CA -0.203 53.785 54.000 -0.021 0.000 0.959 68 D CB 1.891 42.668 40.800 -0.040 0.000 1.408 68 D HN 1.073 nan 8.370 nan 0.000 0.496 69 A N 0.309 123.135 122.820 0.011 0.000 2.455 69 A HA 0.689 5.014 4.320 0.010 0.000 0.300 69 A C -1.044 176.502 177.584 -0.062 0.000 1.040 69 A CA -0.622 51.451 52.037 0.060 0.000 0.697 69 A CB 1.524 20.623 19.000 0.166 0.000 1.265 69 A HN 0.461 nan 8.150 nan 0.000 0.407 70 S N -0.403 115.240 115.700 -0.096 0.000 2.618 70 S HA 0.992 5.468 4.470 0.010 0.000 0.277 70 S C -0.021 174.415 174.600 -0.273 0.000 1.138 70 S CA -0.105 57.932 58.200 -0.271 0.000 0.844 70 S CB 2.157 65.364 63.200 0.012 0.000 1.127 70 S HN 2.157 nan 8.310 nan 0.000 0.474 71 G N -0.037 108.551 108.800 -0.352 0.000 2.320 71 G HA2 0.464 4.430 3.960 0.010 0.000 0.296 71 G HA3 0.464 4.430 3.960 0.010 0.000 0.296 71 G C -2.587 172.383 174.900 0.116 0.000 1.306 71 G CA -0.674 44.468 45.100 0.069 0.000 0.836 71 G HN 0.655 nan 8.290 nan 0.000 0.517 72 L N 0.570 121.860 121.223 0.112 0.000 2.322 72 L HA 0.908 5.254 4.340 0.010 0.000 0.281 72 L C 0.154 176.992 176.870 -0.054 0.000 1.014 72 L CA -0.650 54.090 54.840 -0.166 0.000 0.815 72 L CB 1.419 43.119 42.059 -0.598 0.000 1.247 72 L HN 1.375 nan 8.230 nan 0.000 0.421 73 A N 5.213 128.047 122.820 0.024 0.000 2.311 73 A HA 0.713 5.039 4.320 0.010 0.000 0.306 73 A C -1.275 176.300 177.584 -0.014 0.000 1.189 73 A CA -0.535 51.544 52.037 0.071 0.000 0.791 73 A CB 1.127 20.271 19.000 0.240 0.000 1.172 73 A HN 0.479 nan 8.150 nan 0.000 0.481 74 V N 3.394 123.263 119.914 -0.074 0.000 2.383 74 V HA 0.161 4.287 4.120 0.010 0.000 0.275 74 V C 0.542 176.613 176.094 -0.038 0.000 1.036 74 V CA -0.321 61.931 62.300 -0.080 0.000 0.889 74 V CB 1.151 32.903 31.823 -0.118 0.000 0.985 74 V HN 0.957 nan 8.190 nan 0.000 0.459 75 D N 3.201 123.586 120.400 -0.026 0.000 2.106 75 D HA -0.165 4.481 4.640 0.010 0.000 0.191 75 D C 2.040 178.331 176.300 -0.014 0.000 0.997 75 D CA 1.332 55.326 54.000 -0.011 0.000 0.834 75 D CB -0.009 40.784 40.800 -0.012 0.000 0.956 75 D HN 0.369 nan 8.370 nan 0.000 0.448 76 V N 0.515 120.415 119.914 -0.023 0.000 2.867 76 V HA -0.137 3.989 4.120 0.010 0.000 0.260 76 V C 1.556 177.643 176.094 -0.011 0.000 1.099 76 V CA 1.076 63.366 62.300 -0.017 0.000 1.122 76 V CB -0.224 31.587 31.823 -0.021 0.000 0.708 76 V HN 0.196 nan 8.190 nan 0.000 0.490 77 L N 0.167 121.382 121.223 -0.014 0.000 2.791 77 L HA 0.420 4.766 4.340 0.010 0.000 0.239 77 L C 1.565 178.435 176.870 0.000 0.000 1.203 77 L CA 0.508 55.346 54.840 -0.004 0.000 1.002 77 L CB -0.457 41.596 42.059 -0.009 0.000 1.295 77 L HN 0.417 nan 8.230 nan 0.000 0.504 78 G N 0.589 109.388 108.800 -0.002 0.000 2.203 78 G HA2 -0.250 3.715 3.960 0.010 0.000 0.263 78 G HA3 -0.250 3.715 3.960 0.010 0.000 0.263 78 G C 0.964 175.862 174.900 -0.004 0.000 1.012 78 G CA 0.476 45.576 45.100 -0.000 0.000 0.749 78 G HN 0.737 nan 8.290 nan 0.000 0.512 79 G N -2.256 106.540 108.800 -0.007 0.000 2.179 79 G HA2 0.245 4.211 3.960 0.010 0.000 0.220 79 G HA3 0.245 4.211 3.960 0.010 0.000 0.220 79 G C 0.855 175.742 174.900 -0.022 0.000 0.990 79 G CA 1.040 46.135 45.100 -0.009 0.000 0.646 79 G HN 2.234 nan 8.290 nan 0.000 0.517 80 A N 0.818 123.625 122.820 -0.022 0.000 2.406 80 A HA 0.660 4.986 4.320 0.010 0.000 0.243 80 A C -0.112 177.362 177.584 -0.184 0.000 1.082 80 A CA -0.020 51.992 52.037 -0.041 0.000 0.786 80 A CB 0.511 19.520 19.000 0.015 0.000 1.029 80 A HN 0.084 nan 8.150 nan 0.000 0.495 81 P HA 0.010 nan 4.420 nan 0.000 0.220 81 P C 1.185 178.501 177.300 0.027 0.000 1.148 81 P CA 1.676 64.590 63.100 -0.311 0.000 0.803 81 P CB -0.145 31.166 31.700 -0.649 0.000 0.782 82 G N 0.988 109.799 108.800 0.018 0.000 2.556 82 G HA2 -0.349 3.617 3.960 0.010 0.000 0.283 82 G HA3 -0.349 3.617 3.960 0.010 0.000 0.283 82 G C 0.790 175.677 174.900 -0.022 0.000 1.177 82 G CA 0.462 45.567 45.100 0.009 0.000 0.978 82 G HN 0.347 nan 8.290 nan 0.000 0.554 83 I N -1.859 118.460 120.570 -0.418 0.000 3.010 83 I HA 0.181 4.357 4.170 0.010 0.000 0.271 83 I C 1.842 177.785 176.117 -0.290 0.000 1.293 83 I CA 1.458 62.518 61.300 -0.399 0.000 1.452 83 I CB -0.512 37.126 38.000 -0.603 0.000 1.082 83 I HN 0.411 nan 8.210 nan 0.000 0.484 84 Y N 0.308 120.660 120.300 0.087 0.000 2.493 84 Y HA 0.322 4.875 4.550 0.004 0.000 0.275 84 Y C 2.339 178.384 175.900 0.240 0.000 1.183 84 Y CA -0.069 58.129 58.100 0.163 0.000 1.258 84 Y CB -0.672 37.905 38.460 0.194 0.000 1.108 84 Y HN 0.090 nan 8.280 nan 0.000 0.521 85 S N 0.921 116.811 115.700 0.317 0.000 2.368 85 S HA -0.330 4.146 4.470 0.010 0.000 0.226 85 S C 2.362 177.244 174.600 0.470 0.000 1.044 85 S CA 1.754 60.185 58.200 0.386 0.000 1.062 85 S CB -0.460 62.964 63.200 0.373 0.000 0.931 85 S HN 0.622 nan 8.310 nan 0.000 0.440 86 A N 1.487 124.514 122.820 0.345 0.000 2.066 86 A HA -0.047 4.278 4.320 0.010 0.000 0.218 86 A C 1.793 179.518 177.584 0.235 0.000 1.157 86 A CA 0.990 53.185 52.037 0.263 0.000 0.670 86 A CB -0.249 18.870 19.000 0.199 0.000 0.804 86 A HN 0.660 nan 8.150 nan 0.000 0.453 87 R N -2.551 118.118 120.500 0.282 0.000 2.629 87 R HA 0.237 4.582 4.340 0.010 0.000 0.386 87 R C 1.084 177.556 176.300 0.286 0.000 1.071 87 R CA -0.326 55.917 56.100 0.239 0.000 1.104 87 R CB -0.524 29.902 30.300 0.210 0.000 1.370 87 R HN 0.234 nan 8.270 nan 0.000 0.574 88 Y N 2.698 123.126 120.300 0.213 0.000 2.207 88 Y HA -0.148 4.412 4.550 0.017 0.000 0.287 88 Y C 1.843 177.812 175.900 0.114 0.000 1.156 88 Y CA 1.759 59.980 58.100 0.201 0.000 1.182 88 Y CB 0.160 38.799 38.460 0.298 0.000 0.979 88 Y HN 0.263 nan 8.280 nan 0.000 0.521 89 S N -0.388 115.329 115.700 0.029 0.000 2.614 89 S HA 0.542 5.018 4.470 0.010 0.000 0.230 89 S C 0.920 175.492 174.600 -0.046 0.000 0.952 89 S CA 0.142 58.281 58.200 -0.103 0.000 0.949 89 S CB -0.539 62.638 63.200 -0.039 0.000 0.786 89 S HN 0.863 nan 8.310 nan 0.000 0.478 90 G N 1.472 110.270 108.800 -0.003 0.000 2.482 90 G HA2 -0.193 3.773 3.960 0.010 0.000 0.214 90 G HA3 -0.193 3.773 3.960 0.010 0.000 0.214 90 G C -0.707 174.212 174.900 0.031 0.000 1.271 90 G CA -0.367 44.736 45.100 0.006 0.000 0.944 90 G HN 0.557 nan 8.290 nan 0.000 0.568 91 E N 1.131 121.342 120.200 0.019 0.000 2.360 91 E HA 0.390 4.746 4.350 0.010 0.000 0.269 91 E C 0.167 176.779 176.600 0.020 0.000 1.022 91 E CA 0.490 56.904 56.400 0.023 0.000 0.887 91 E CB 0.093 29.801 29.700 0.014 0.000 0.990 91 E HN 0.517 nan 8.360 nan 0.000 0.426 92 D N 0.885 121.299 120.400 0.024 0.000 2.981 92 D HA -0.204 4.442 4.640 0.010 0.000 0.223 92 D C -0.396 175.919 176.300 0.025 0.000 1.151 92 D CA 0.882 54.895 54.000 0.021 0.000 0.827 92 D CB -1.706 39.102 40.800 0.013 0.000 1.101 92 D HN 0.512 nan 8.370 nan 0.000 0.426 93 A N 0.640 123.483 122.820 0.038 0.000 2.498 93 A HA 0.460 4.786 4.320 0.010 0.000 0.239 93 A C 1.135 178.744 177.584 0.040 0.000 1.068 93 A CA 1.066 53.132 52.037 0.049 0.000 0.766 93 A CB 0.483 19.534 19.000 0.084 0.000 1.003 93 A HN 0.362 nan 8.150 nan 0.000 0.497 94 T N -1.090 113.482 114.554 0.031 0.000 2.907 94 T HA 0.479 4.835 4.350 0.010 0.000 0.290 94 T C 0.224 174.925 174.700 0.001 0.000 1.066 94 T CA -0.401 61.712 62.100 0.021 0.000 1.012 94 T CB 1.232 70.110 68.868 0.016 0.000 1.184 94 T HN 0.425 nan 8.240 nan 0.000 0.522 95 D N 0.267 120.660 120.400 -0.012 0.000 2.133 95 D HA -0.177 4.469 4.640 0.010 0.000 0.192 95 D C 1.900 178.143 176.300 -0.095 0.000 1.001 95 D CA 1.931 55.883 54.000 -0.080 0.000 0.844 95 D CB -0.247 40.540 40.800 -0.023 0.000 0.944 95 D HN 0.735 nan 8.370 nan 0.000 0.447 96 Q N 0.832 120.615 119.800 -0.028 0.000 2.079 96 Q HA -0.101 4.245 4.340 0.010 0.000 0.200 96 Q C 1.857 177.863 176.000 0.010 0.000 0.974 96 Q CA 1.588 57.388 55.803 -0.005 0.000 0.840 96 Q CB 0.033 28.778 28.738 0.012 0.000 0.898 96 Q HN 0.135 nan 8.270 nan 0.000 0.430 97 K N -0.259 120.150 120.400 0.014 0.000 2.097 97 K HA -0.064 4.262 4.320 0.010 0.000 0.205 97 K C 1.910 178.548 176.600 0.064 0.000 1.050 97 K CA 1.049 57.354 56.287 0.030 0.000 0.938 97 K CB -0.042 32.470 32.500 0.021 0.000 0.718 97 K HN 0.217 nan 8.250 nan 0.000 0.442 98 N N 1.319 120.055 118.700 0.061 0.000 2.018 98 N HA -0.191 4.555 4.740 0.010 0.000 0.196 98 N C 1.852 177.535 175.510 0.288 0.000 1.043 98 N CA 1.554 54.711 53.050 0.179 0.000 0.856 98 N CB -0.499 37.978 38.487 -0.017 0.000 1.042 98 N HN 0.160 nan 8.380 nan 0.000 0.423 99 L N 0.336 121.587 121.223 0.046 0.000 2.042 99 L HA -0.073 4.273 4.340 0.010 0.000 0.210 99 L C 1.975 178.970 176.870 0.209 0.000 1.076 99 L CA 1.717 56.674 54.840 0.195 0.000 0.749 99 L CB -1.093 41.019 42.059 0.087 0.000 0.893 99 L HN -0.024 nan 8.230 nan 0.000 0.432 100 Q N 0.830 120.708 119.800 0.131 0.000 2.124 100 Q HA -0.232 4.114 4.340 0.010 0.000 0.202 100 Q C 2.356 178.432 176.000 0.128 0.000 0.977 100 Q CA 2.053 57.918 55.803 0.104 0.000 0.850 100 Q CB -0.381 28.395 28.738 0.062 0.000 0.901 100 Q HN 0.758 nan 8.270 nan 0.000 0.429 101 K N 0.251 120.747 120.400 0.159 0.000 2.097 101 K HA -0.151 4.175 4.320 0.010 0.000 0.206 101 K C 2.035 178.805 176.600 0.284 0.000 1.049 101 K CA 0.647 57.019 56.287 0.142 0.000 0.933 101 K CB -0.084 32.422 32.500 0.011 0.000 0.717 101 K HN 0.067 nan 8.250 nan 0.000 0.442 102 L N 1.628 123.116 121.223 0.442 0.000 2.017 102 L HA -0.123 4.222 4.340 0.010 0.000 0.208 102 L C 1.912 178.892 176.870 0.183 0.000 1.073 102 L CA 1.515 56.568 54.840 0.355 0.000 0.745 102 L CB -0.480 41.739 42.059 0.266 0.000 0.894 102 L HN 0.222 nan 8.230 nan 0.000 0.432 103 L N -0.643 120.672 121.223 0.153 0.000 2.012 103 L HA -0.245 4.101 4.340 0.010 0.000 0.210 103 L C 2.583 179.496 176.870 0.073 0.000 1.073 103 L CA 1.695 56.589 54.840 0.091 0.000 0.748 103 L CB -0.731 41.375 42.059 0.078 0.000 0.891 103 L HN 0.330 nan 8.230 nan 0.000 0.431 104 E N 0.202 120.450 120.200 0.080 0.000 2.051 104 E HA -0.190 4.165 4.350 0.010 0.000 0.192 104 E C 2.031 178.664 176.600 0.055 0.000 0.991 104 E CA 2.068 58.501 56.400 0.054 0.000 0.799 104 E CB -0.216 29.510 29.700 0.042 0.000 0.748 104 E HN 0.284 nan 8.360 nan 0.000 0.449 105 T N 0.109 114.716 114.554 0.088 0.000 2.803 105 T HA -0.118 4.238 4.350 0.010 0.000 0.269 105 T C 1.457 176.192 174.700 0.059 0.000 1.052 105 T CA 1.561 63.714 62.100 0.088 0.000 1.136 105 T CB -0.166 68.805 68.868 0.171 0.000 0.864 105 T HN 0.210 nan 8.240 nan 0.000 0.467 106 M N 0.665 120.297 119.600 0.052 0.000 2.383 106 M HA 0.174 4.660 4.480 0.010 0.000 0.247 106 M C 1.945 178.251 176.300 0.011 0.000 1.117 106 M CA 0.025 55.339 55.300 0.023 0.000 0.995 106 M CB 0.188 32.796 32.600 0.013 0.000 1.480 106 M HN 0.237 nan 8.290 nan 0.000 0.485 107 K N -0.057 120.353 120.400 0.016 0.000 2.147 107 K HA -0.140 4.186 4.320 0.010 0.000 0.205 107 K C 0.179 176.777 176.600 -0.003 0.000 1.049 107 K CA 1.417 57.708 56.287 0.006 0.000 0.936 107 K CB -0.062 32.443 32.500 0.009 0.000 0.722 107 K HN 0.209 nan 8.250 nan 0.000 0.446 108 D N 1.560 121.959 120.400 -0.002 0.000 2.358 108 D HA 0.086 4.732 4.640 0.010 0.000 0.224 108 D C -0.453 175.840 176.300 -0.011 0.000 1.123 108 D CA -0.055 53.941 54.000 -0.007 0.000 0.833 108 D CB 0.637 41.434 40.800 -0.005 0.000 0.946 108 D HN -0.029 nan 8.370 nan 0.000 0.505 109 V N 2.808 122.714 119.914 -0.014 0.000 2.455 109 V HA 0.128 4.254 4.120 0.010 0.000 0.273 109 V C -1.849 174.229 176.094 -0.028 0.000 1.045 109 V CA -1.380 60.908 62.300 -0.020 0.000 0.976 109 V CB 0.902 32.712 31.823 -0.022 0.000 0.993 109 V HN -0.078 nan 8.190 nan 0.000 0.475 110 P HA 0.003 nan 4.420 nan 0.000 0.266 110 P C 0.468 177.742 177.300 -0.043 0.000 1.186 110 P CA 0.085 63.166 63.100 -0.033 0.000 0.767 110 P CB 0.531 32.214 31.700 -0.029 0.000 0.820 111 D N 0.970 121.340 120.400 -0.050 0.000 2.182 111 D HA -0.169 4.477 4.640 0.010 0.000 0.201 111 D C 1.060 177.320 176.300 -0.067 0.000 0.986 111 D CA 1.433 55.394 54.000 -0.066 0.000 0.847 111 D CB -0.297 40.461 40.800 -0.070 0.000 0.942 111 D HN 0.536 nan 8.370 nan 0.000 0.467 112 D N -0.671 119.697 120.400 -0.054 0.000 2.328 112 D HA -0.050 4.595 4.640 0.010 0.000 0.221 112 D C 0.686 176.958 176.300 -0.047 0.000 1.072 112 D CA 0.166 54.136 54.000 -0.050 0.000 0.850 112 D CB -0.349 40.426 40.800 -0.040 0.000 0.922 112 D HN 0.173 nan 8.370 nan 0.000 0.516 113 Q N -0.111 119.661 119.800 -0.048 0.000 2.157 113 Q HA 0.302 4.648 4.340 0.010 0.000 0.229 113 Q C 0.484 176.453 176.000 -0.052 0.000 0.827 113 Q CA -0.216 55.561 55.803 -0.043 0.000 1.055 113 Q CB 0.767 29.485 28.738 -0.033 0.000 1.157 113 Q HN 0.133 nan 8.270 nan 0.000 0.482 114 R N 0.241 120.700 120.500 -0.068 0.000 2.515 114 R HA 0.121 4.467 4.340 0.010 0.000 0.294 114 R C -0.323 175.911 176.300 -0.111 0.000 1.021 114 R CA -0.179 55.870 56.100 -0.084 0.000 1.081 114 R CB 0.296 30.541 30.300 -0.091 0.000 1.263 114 R HN 0.132 nan 8.270 nan 0.000 0.557 115 Q N 0.952 120.694 119.800 -0.097 0.000 2.349 115 Q HA 0.276 4.622 4.340 0.010 0.000 0.287 115 Q C -0.305 175.627 176.000 -0.112 0.000 1.044 115 Q CA 0.515 56.251 55.803 -0.111 0.000 0.918 115 Q CB 0.973 29.668 28.738 -0.071 0.000 1.242 115 Q HN 0.350 nan 8.270 nan 0.000 0.405 116 A N 2.296 125.032 122.820 -0.139 0.000 2.612 116 A HA 0.822 5.148 4.320 0.010 0.000 0.293 116 A C -1.235 176.327 177.584 -0.035 0.000 1.075 116 A CA -0.902 51.079 52.037 -0.093 0.000 0.680 116 A CB 1.612 20.535 19.000 -0.129 0.000 1.279 116 A HN 0.627 nan 8.150 nan 0.000 0.411 117 R N -0.092 120.393 120.500 -0.025 0.000 2.744 117 R HA 0.594 4.940 4.340 0.010 0.000 0.279 117 R C -1.693 174.423 176.300 -0.307 0.000 0.977 117 R CA -0.548 55.496 56.100 -0.093 0.000 0.906 117 R CB 1.689 31.858 30.300 -0.219 0.000 1.197 117 R HN 0.539 nan 8.270 nan 0.000 0.463 118 F N 1.747 121.433 119.950 -0.440 0.000 2.375 118 F HA 0.300 4.831 4.527 0.006 0.000 0.333 118 F C 0.897 176.339 175.800 -0.597 0.000 1.104 118 F CA 0.161 57.743 58.000 -0.697 0.000 1.149 118 F CB 0.781 38.959 39.000 -1.369 0.000 1.190 118 F HN 0.171 nan 8.300 nan 0.000 0.533 119 H N 1.052 120.043 119.070 -0.133 0.000 2.572 119 H HA 0.397 4.958 4.556 0.009 0.000 0.359 119 H C -1.100 174.168 175.328 -0.099 0.000 1.134 119 H CA -0.625 55.388 56.048 -0.057 0.000 1.187 119 H CB 2.147 31.774 29.762 -0.224 0.000 1.597 119 H HN 0.657 nan 8.280 nan 0.000 0.524 120 C N 4.277 123.669 119.300 0.154 0.000 2.381 120 C HA 0.499 4.965 4.460 0.010 0.000 0.328 120 C C -0.705 174.274 174.990 -0.018 0.000 1.190 120 C CA -0.357 58.685 59.018 0.039 0.000 1.369 120 C CB -0.498 27.262 27.740 0.035 0.000 2.029 120 C HN 0.551 nan 8.230 nan 0.000 0.448 121 V N 7.878 127.730 119.914 -0.104 0.000 2.370 121 V HA 0.447 4.573 4.120 0.010 0.000 0.283 121 V C -0.037 176.037 176.094 -0.033 0.000 1.023 121 V CA -0.254 61.992 62.300 -0.090 0.000 0.857 121 V CB 1.371 33.114 31.823 -0.135 0.000 0.985 121 V HN 0.782 nan 8.190 nan 0.000 0.443 122 L N 6.061 127.277 121.223 -0.011 0.000 2.309 122 L HA 0.798 5.144 4.340 0.010 0.000 0.282 122 L C -0.293 176.583 176.870 0.009 0.000 1.036 122 L CA -0.737 54.094 54.840 -0.014 0.000 0.806 122 L CB 1.943 43.985 42.059 -0.028 0.000 1.220 122 L HN 0.604 nan 8.230 nan 0.000 0.429 123 V N 0.096 120.017 119.914 0.011 0.000 2.962 123 V HA 0.573 4.699 4.120 0.010 0.000 0.313 123 V C -1.710 174.439 176.094 0.091 0.000 1.099 123 V CA -0.720 61.607 62.300 0.045 0.000 0.971 123 V CB 2.210 34.053 31.823 0.034 0.000 1.028 123 V HN 0.572 nan 8.190 nan 0.000 0.430 124 Y N 4.027 124.290 120.300 -0.063 0.000 2.327 124 Y HA 0.715 5.270 4.550 0.010 0.000 0.325 124 Y C -1.176 174.679 175.900 -0.075 0.000 0.999 124 Y CA -1.887 56.167 58.100 -0.076 0.000 1.195 124 Y CB 1.606 40.001 38.460 -0.107 0.000 1.132 124 Y HN 0.845 nan 8.280 nan 0.000 0.455 125 L N 7.192 128.565 121.223 0.249 0.000 2.295 125 L HA 0.470 4.816 4.340 0.010 0.000 0.285 125 L C 1.171 178.078 176.870 0.062 0.000 1.035 125 L CA -0.484 54.389 54.840 0.056 0.000 0.806 125 L CB 1.684 43.753 42.059 0.016 0.000 1.214 125 L HN 0.677 nan 8.230 nan 0.000 0.426 126 R N 1.145 121.608 120.500 -0.062 0.000 2.148 126 R HA -0.024 4.321 4.340 0.010 0.000 0.223 126 R C -0.358 176.042 176.300 0.168 0.000 1.088 126 R CA 0.834 56.949 56.100 0.026 0.000 0.985 126 R CB -0.049 30.275 30.300 0.040 0.000 0.880 126 R HN 0.735 nan 8.270 nan 0.000 0.451 127 H N -6.419 112.663 119.070 0.020 0.000 2.950 127 H HA 0.443 5.005 4.556 0.010 0.000 0.307 127 H C 0.031 175.371 175.328 0.021 0.000 1.403 127 H CA -0.310 55.751 56.048 0.021 0.000 1.145 127 H CB 0.677 30.447 29.762 0.013 0.000 1.844 127 H HN -0.148 nan 8.280 nan 0.000 0.515 128 A N 0.072 122.954 122.820 0.103 0.000 1.978 128 A HA -0.155 4.171 4.320 0.010 0.000 0.220 128 A C 1.229 178.793 177.584 -0.033 0.000 1.170 128 A CA 1.930 53.987 52.037 0.033 0.000 0.636 128 A CB -0.610 18.434 19.000 0.073 0.000 0.810 128 A HN 0.756 nan 8.150 nan 0.000 0.448 129 E N -0.255 119.922 120.200 -0.039 0.000 2.499 129 E HA 0.044 4.400 4.350 0.010 0.000 0.199 129 E C -0.697 175.730 176.600 -0.289 0.000 1.016 129 E CA -0.390 55.977 56.400 -0.055 0.000 0.933 129 E CB 0.189 29.967 29.700 0.129 0.000 1.050 129 E HN 0.482 nan 8.360 nan 0.000 0.462 130 D N 2.121 122.084 120.400 -0.728 0.000 2.434 130 D HA -0.028 4.618 4.640 0.010 0.000 0.252 130 D C -1.367 174.807 176.300 -0.211 0.000 1.185 130 D CA -1.682 51.964 54.000 -0.589 0.000 0.886 130 D CB 1.142 41.620 40.800 -0.537 0.000 1.148 130 D HN -0.005 nan 8.370 nan 0.000 0.483 131 P HA 0.032 nan 4.420 nan 0.000 0.245 131 P C -0.053 177.223 177.300 -0.041 0.000 1.206 131 P CA 0.428 63.498 63.100 -0.051 0.000 0.781 131 P CB 0.147 31.838 31.700 -0.016 0.000 0.994 132 T N -3.025 111.498 114.554 -0.052 0.000 3.630 132 T HA 0.336 4.692 4.350 0.010 0.000 0.238 132 T C -2.858 171.811 174.700 -0.051 0.000 1.195 132 T CA -2.154 59.925 62.100 -0.034 0.000 1.433 132 T CB 0.206 69.065 68.868 -0.015 0.000 0.940 132 T HN -0.069 nan 8.240 nan 0.000 0.641 133 P HA 0.138 nan 4.420 nan 0.000 0.267 133 P C 0.232 177.510 177.300 -0.038 0.000 1.200 133 P CA -0.650 62.419 63.100 -0.052 0.000 0.772 133 P CB 0.638 32.327 31.700 -0.020 0.000 0.855 134 L N 3.988 125.174 121.223 -0.060 0.000 2.456 134 L HA 0.226 4.572 4.340 0.010 0.000 0.272 134 L C -0.732 176.153 176.870 0.025 0.000 1.189 134 L CA 0.198 55.020 54.840 -0.030 0.000 0.846 134 L CB 0.411 42.417 42.059 -0.089 0.000 1.111 134 L HN 0.103 nan 8.230 nan 0.000 0.475 135 V N 4.347 124.285 119.914 0.039 0.000 2.623 135 V HA 0.386 4.512 4.120 0.010 0.000 0.304 135 V C -0.815 175.322 176.094 0.072 0.000 1.054 135 V CA -0.585 61.746 62.300 0.052 0.000 0.882 135 V CB 1.547 33.402 31.823 0.053 0.000 1.002 135 V HN 0.909 nan 8.190 nan 0.000 0.424 136 C N 3.937 123.282 119.300 0.075 0.000 2.364 136 C HA 0.556 5.022 4.460 0.010 0.000 0.324 136 C C -0.190 174.884 174.990 0.140 0.000 1.234 136 C CA -0.634 58.440 59.018 0.092 0.000 1.417 136 C CB 0.412 28.185 27.740 0.055 0.000 2.101 136 C HN 1.032 nan 8.230 nan 0.000 0.466 137 H N 1.565 120.670 119.070 0.058 0.000 2.708 137 H HA 0.567 5.130 4.556 0.011 0.000 0.320 137 H C 0.175 175.555 175.328 0.086 0.000 0.991 137 H CA -0.105 55.995 56.048 0.087 0.000 1.243 137 H CB 0.871 30.700 29.762 0.111 0.000 1.446 137 H HN 0.840 nan 8.280 nan 0.000 0.502 138 G N 2.391 111.405 108.800 0.356 0.000 2.410 138 G HA2 0.472 4.437 3.960 0.010 0.000 0.330 138 G HA3 0.472 4.437 3.960 0.010 0.000 0.330 138 G C -1.033 174.035 174.900 0.280 0.000 1.142 138 G CA -0.400 44.829 45.100 0.215 0.000 0.902 138 G HN 0.649 nan 8.290 nan 0.000 0.491 139 S N -0.697 115.090 115.700 0.145 0.000 2.607 139 S HA 0.720 5.196 4.470 0.010 0.000 0.273 139 S C -2.072 172.643 174.600 0.193 0.000 1.148 139 S CA -0.852 57.378 58.200 0.051 0.000 0.833 139 S CB 2.331 65.435 63.200 -0.161 0.000 1.130 139 S HN 0.954 nan 8.310 nan 0.000 0.470 140 W N 2.483 123.760 121.300 -0.038 0.000 2.934 140 W HA 0.594 5.259 4.660 0.008 0.000 0.333 140 W C -3.428 173.195 176.519 0.173 0.000 1.035 140 W CA -2.104 55.300 57.345 0.099 0.000 1.256 140 W CB 1.403 30.985 29.460 0.203 0.000 1.306 140 W HN 0.571 nan 8.180 nan 0.000 0.430 141 P HA 0.735 nan 4.420 nan 0.000 0.281 141 P C -0.103 177.038 177.300 -0.265 0.000 1.249 141 P CA 0.168 63.268 63.100 0.001 0.000 0.810 141 P CB 2.072 33.768 31.700 -0.006 0.000 1.008 142 G N -0.546 107.943 108.800 -0.519 0.000 2.561 142 G HA2 0.548 4.514 3.960 0.010 0.000 0.310 142 G HA3 0.548 4.514 3.960 0.010 0.000 0.310 142 G C -1.997 172.457 174.900 -0.743 0.000 1.292 142 G CA -0.491 43.968 45.100 -1.068 0.000 0.811 142 G HN 0.388 nan 8.290 nan 0.000 0.482 143 V N 0.703 120.194 119.914 -0.705 0.000 2.841 143 V HA 0.456 4.582 4.120 0.010 0.000 0.310 143 V C -0.663 175.242 176.094 -0.315 0.000 1.090 143 V CA -0.848 61.237 62.300 -0.359 0.000 0.930 143 V CB 1.913 33.642 31.823 -0.156 0.000 1.014 143 V HN 0.635 nan 8.190 nan 0.000 0.425 144 I N 3.619 124.063 120.570 -0.210 0.000 2.416 144 I HA 0.254 4.429 4.170 0.010 0.000 0.288 144 I C 1.215 177.280 176.117 -0.087 0.000 1.051 144 I CA 0.275 61.500 61.300 -0.126 0.000 1.375 144 I CB 1.160 39.108 38.000 -0.087 0.000 1.407 144 I HN 0.908 nan 8.210 nan 0.000 0.516 145 T N 4.680 119.207 114.554 -0.045 0.000 2.652 145 T HA 0.254 4.610 4.350 0.010 0.000 0.319 145 T C 1.103 175.780 174.700 -0.037 0.000 1.029 145 T CA -0.199 61.868 62.100 -0.056 0.000 0.990 145 T CB 1.013 69.875 68.868 -0.008 0.000 1.098 145 T HN 0.617 nan 8.240 nan 0.000 0.520 146 R N -0.180 120.294 120.500 -0.043 0.000 2.335 146 R HA 0.295 4.641 4.340 0.010 0.000 0.210 146 R C 0.312 176.611 176.300 -0.002 0.000 0.892 146 R CA 0.158 56.245 56.100 -0.023 0.000 1.048 146 R CB 0.514 30.792 30.300 -0.037 0.000 1.067 146 R HN 0.698 nan 8.270 nan 0.000 0.524 147 E N 0.712 120.913 120.200 0.002 0.000 2.383 147 E HA 0.309 4.665 4.350 0.010 0.000 0.275 147 E C -2.763 173.861 176.600 0.039 0.000 0.918 147 E CA -2.369 54.043 56.400 0.020 0.000 0.764 147 E CB 2.536 32.242 29.700 0.010 0.000 1.252 147 E HN -0.155 nan 8.360 nan 0.000 0.449 148 P HA 0.198 nan 4.420 nan 0.000 0.271 148 P C -1.409 175.929 177.300 0.065 0.000 1.216 148 P CA -0.224 62.917 63.100 0.067 0.000 0.776 148 P CB 0.765 32.503 31.700 0.064 0.000 0.881 149 A N 1.830 124.700 122.820 0.083 0.000 2.402 149 A HA 0.758 5.083 4.320 0.010 0.000 0.291 149 A C -0.031 177.608 177.584 0.091 0.000 1.051 149 A CA -0.040 52.048 52.037 0.084 0.000 0.716 149 A CB 1.033 20.094 19.000 0.102 0.000 1.223 149 A HN 0.903 nan 8.150 nan 0.000 0.425 150 G N 0.757 109.602 108.800 0.076 0.000 2.619 150 G HA2 0.341 4.307 3.960 0.010 0.000 0.686 150 G HA3 0.341 4.307 3.960 0.010 0.000 0.686 150 G C 0.128 175.070 174.900 0.070 0.000 1.256 150 G CA 0.452 45.597 45.100 0.075 0.000 0.826 150 G HN 2.122 nan 8.290 nan 0.000 0.619 151 T N -1.588 113.005 114.554 0.065 0.000 3.087 151 T HA 0.592 4.948 4.350 0.010 0.000 0.283 151 T C 1.333 176.074 174.700 0.067 0.000 0.956 151 T CA 1.194 63.331 62.100 0.062 0.000 0.894 151 T CB 0.597 69.495 68.868 0.050 0.000 1.160 151 T HN 1.938 nan 8.240 nan 0.000 0.532 152 G N 0.555 109.399 108.800 0.072 0.000 2.653 152 G HA2 0.495 4.461 3.960 0.010 0.000 0.265 152 G HA3 0.495 4.461 3.960 0.010 0.000 0.265 152 G C 0.903 175.862 174.900 0.098 0.000 1.237 152 G CA 0.133 45.281 45.100 0.079 0.000 0.946 152 G HN 0.979 nan 8.290 nan 0.000 0.522 153 G N -0.664 108.209 108.800 0.121 0.000 2.582 153 G HA2 0.243 4.209 3.960 0.010 0.000 0.288 153 G HA3 0.243 4.209 3.960 0.010 0.000 0.288 153 G C -0.026 175.029 174.900 0.258 0.000 1.247 153 G CA 1.166 46.373 45.100 0.178 0.000 0.972 153 G HN 2.205 nan 8.290 nan 0.000 0.557 154 F N -3.247 116.711 119.950 0.014 0.000 2.817 154 F HA 0.674 5.204 4.527 0.006 0.000 0.317 154 F C 0.958 176.759 175.800 0.002 0.000 1.168 154 F CA 0.428 58.426 58.000 -0.003 0.000 0.911 154 F CB 0.759 39.746 39.000 -0.021 0.000 1.337 154 F HN 2.449 nan 8.300 nan 0.000 0.464 155 G N 1.095 109.933 108.800 0.062 0.000 2.583 155 G HA2 -0.362 3.604 3.960 0.010 0.000 0.292 155 G HA3 -0.362 3.604 3.960 0.010 0.000 0.292 155 G C -0.075 174.710 174.900 -0.191 0.000 1.203 155 G CA 0.666 45.689 45.100 -0.128 0.000 0.987 155 G HN 1.137 nan 8.290 nan 0.000 0.554 156 Y N 2.073 122.410 120.300 0.061 0.000 2.471 156 Y HA 0.186 4.739 4.550 0.005 0.000 0.286 156 Y C 2.379 178.397 175.900 0.197 0.000 1.188 156 Y CA 0.650 58.841 58.100 0.152 0.000 1.286 156 Y CB 0.022 38.583 38.460 0.169 0.000 1.072 156 Y HN 0.365 nan 8.280 nan 0.000 0.517 157 D N 1.021 121.546 120.400 0.207 0.000 2.133 157 D HA -0.176 4.470 4.640 0.010 0.000 0.195 157 D C -0.567 175.861 176.300 0.214 0.000 0.997 157 D CA 1.449 55.563 54.000 0.191 0.000 0.840 157 D CB -1.361 39.452 40.800 0.021 0.000 0.947 157 D HN 0.261 nan 8.370 nan 0.000 0.452 158 P HA -0.040 nan 4.420 nan 0.000 0.225 158 P C 1.262 178.658 177.300 0.159 0.000 1.148 158 P CA 0.870 64.054 63.100 0.140 0.000 0.779 158 P CB -0.127 31.634 31.700 0.103 0.000 0.780 159 I N -7.518 113.172 120.570 0.200 0.000 3.974 159 I HA 0.333 4.508 4.170 0.010 0.000 0.334 159 I C -0.147 176.073 176.117 0.172 0.000 1.437 159 I CA -0.398 61.003 61.300 0.169 0.000 1.113 159 I CB -0.080 38.013 38.000 0.156 0.000 1.063 159 I HN -0.281 nan 8.210 nan 0.000 0.400 160 F N 2.739 122.704 119.950 0.024 0.000 2.293 160 F HA 0.488 5.021 4.527 0.010 0.000 0.370 160 F C -0.538 175.215 175.800 -0.078 0.000 1.090 160 F CA -1.425 56.509 58.000 -0.109 0.000 1.133 160 F CB 0.766 39.668 39.000 -0.163 0.000 1.360 160 F HN 0.000 nan 8.300 nan 0.000 0.489 161 F N 6.093 125.784 119.950 -0.432 0.000 2.412 161 F HA 0.533 5.066 4.527 0.009 0.000 0.348 161 F C -0.799 174.693 175.800 -0.513 0.000 1.102 161 F CA -0.497 57.304 58.000 -0.331 0.000 1.196 161 F CB 0.904 39.766 39.000 -0.229 0.000 1.144 161 F HN 0.081 nan 8.300 nan 0.000 0.541 162 V N 9.207 128.530 119.914 -0.985 0.000 2.257 162 V HA 0.185 4.311 4.120 0.010 0.000 0.269 162 V C -1.851 173.822 176.094 -0.702 0.000 1.040 162 V CA -1.229 60.657 62.300 -0.689 0.000 0.813 162 V CB 0.852 32.477 31.823 -0.332 0.000 1.065 162 V HN 0.701 nan 8.190 nan 0.000 0.457 163 P HA -0.155 nan 4.420 nan 0.000 0.218 163 P C 1.898 179.133 177.300 -0.109 0.000 1.148 163 P CA 1.614 64.636 63.100 -0.130 0.000 0.822 163 P CB 0.206 31.936 31.700 0.051 0.000 0.784 164 S N -0.898 114.753 115.700 -0.082 0.000 2.442 164 S HA -0.141 4.335 4.470 0.010 0.000 0.236 164 S C 1.530 176.110 174.600 -0.032 0.000 1.007 164 S CA 1.067 59.255 58.200 -0.020 0.000 0.965 164 S CB -0.805 62.414 63.200 0.031 0.000 0.773 164 S HN 0.141 nan 8.310 nan 0.000 0.504 165 E N 0.519 120.659 120.200 -0.100 0.000 2.489 165 E HA 0.239 4.595 4.350 0.010 0.000 0.204 165 E C 1.395 177.917 176.600 -0.131 0.000 1.006 165 E CA 0.508 56.857 56.400 -0.084 0.000 0.936 165 E CB -0.135 29.538 29.700 -0.044 0.000 1.002 165 E HN 0.639 nan 8.360 nan 0.000 0.488 166 G N 2.854 111.520 108.800 -0.224 0.000 2.203 166 G HA2 -0.334 3.632 3.960 0.010 0.000 0.263 166 G HA3 -0.334 3.632 3.960 0.010 0.000 0.263 166 G C 0.192 175.025 174.900 -0.111 0.000 1.012 166 G CA 1.469 46.524 45.100 -0.076 0.000 0.749 166 G HN 0.382 nan 8.290 nan 0.000 0.512 167 K N -1.702 118.426 120.400 -0.452 0.000 2.548 167 K HA 0.722 5.048 4.320 0.010 0.000 0.282 167 K C 0.072 176.452 176.600 -0.367 0.000 1.006 167 K CA -0.473 55.684 56.287 -0.218 0.000 0.892 167 K CB 0.598 33.085 32.500 -0.022 0.000 1.499 167 K HN 0.440 nan 8.250 nan 0.000 0.433 168 T N -2.275 112.268 114.554 -0.018 0.000 2.828 168 T HA 0.316 4.672 4.350 0.010 0.000 0.290 168 T C 1.419 176.174 174.700 0.092 0.000 1.019 168 T CA -0.053 62.075 62.100 0.048 0.000 1.031 168 T CB 1.241 70.207 68.868 0.163 0.000 1.001 168 T HN 0.681 nan 8.240 nan 0.000 0.531 169 A N 1.457 124.391 122.820 0.191 0.000 1.948 169 A HA 0.081 4.407 4.320 0.010 0.000 0.220 169 A C 2.586 180.290 177.584 0.201 0.000 1.177 169 A CA 1.933 54.143 52.037 0.288 0.000 0.636 169 A CB -1.514 17.703 19.000 0.362 0.000 0.815 169 A HN 1.324 nan 8.150 nan 0.000 0.449 170 A N -0.652 122.262 122.820 0.156 0.000 2.168 170 A HA -0.021 4.305 4.320 0.010 0.000 0.215 170 A C 1.702 179.347 177.584 0.102 0.000 1.152 170 A CA 1.242 53.349 52.037 0.117 0.000 0.716 170 A CB -0.344 18.719 19.000 0.105 0.000 0.794 170 A HN 0.665 nan 8.150 nan 0.000 0.465 171 E N -0.493 119.768 120.200 0.102 0.000 2.442 171 E HA 0.164 4.520 4.350 0.010 0.000 0.195 171 E C -0.127 176.519 176.600 0.076 0.000 1.030 171 E CA -0.308 56.141 56.400 0.081 0.000 0.869 171 E CB 0.042 29.788 29.700 0.077 0.000 0.857 171 E HN 0.556 nan 8.360 nan 0.000 0.505 172 L N 1.831 123.112 121.223 0.096 0.000 2.436 172 L HA 0.114 4.460 4.340 0.010 0.000 0.265 172 L C 1.054 177.967 176.870 0.073 0.000 1.168 172 L CA -0.468 54.428 54.840 0.092 0.000 0.815 172 L CB 0.468 42.611 42.059 0.140 0.000 1.109 172 L HN 0.074 nan 8.230 nan 0.000 0.462 173 T N -1.563 113.023 114.554 0.053 0.000 2.828 173 T HA 0.123 4.479 4.350 0.010 0.000 0.290 173 T C 1.066 175.787 174.700 0.034 0.000 1.019 173 T CA -0.486 61.637 62.100 0.039 0.000 1.031 173 T CB 1.086 69.969 68.868 0.025 0.000 1.001 173 T HN 0.683 nan 8.240 nan 0.000 0.531 174 R N 0.447 120.962 120.500 0.026 0.000 2.091 174 R HA -0.142 4.204 4.340 0.010 0.000 0.238 174 R C 2.271 178.564 176.300 -0.012 0.000 1.136 174 R CA 1.943 58.050 56.100 0.013 0.000 0.959 174 R CB -0.310 29.997 30.300 0.011 0.000 0.856 174 R HN 0.873 nan 8.270 nan 0.000 0.437 175 E N -0.060 120.133 120.200 -0.012 0.000 2.106 175 E HA -0.184 4.172 4.350 0.010 0.000 0.192 175 E C 1.907 178.487 176.600 -0.032 0.000 0.984 175 E CA 1.323 57.708 56.400 -0.025 0.000 0.806 175 E CB 0.081 29.772 29.700 -0.016 0.000 0.750 175 E HN 0.504 nan 8.360 nan 0.000 0.458 176 E N 0.627 120.820 120.200 -0.013 0.000 2.072 176 E HA -0.172 4.183 4.350 0.010 0.000 0.191 176 E C 2.063 178.645 176.600 -0.031 0.000 0.985 176 E CA 0.763 57.158 56.400 -0.008 0.000 0.801 176 E CB 0.042 29.756 29.700 0.023 0.000 0.750 176 E HN 0.054 nan 8.360 nan 0.000 0.452 177 K N 0.697 121.082 120.400 -0.025 0.000 2.025 177 K HA -0.091 4.235 4.320 0.010 0.000 0.207 177 K C 2.267 178.725 176.600 -0.236 0.000 1.049 177 K CA 1.362 57.602 56.287 -0.079 0.000 0.933 177 K CB 0.036 32.545 32.500 0.016 0.000 0.714 177 K HN -0.082 nan 8.250 nan 0.000 0.438 178 S N 0.838 116.442 115.700 -0.161 0.000 2.387 178 S HA -0.177 4.299 4.470 0.010 0.000 0.230 178 S C 2.003 176.477 174.600 -0.209 0.000 1.035 178 S CA 1.279 59.367 58.200 -0.187 0.000 1.014 178 S CB -0.326 62.803 63.200 -0.119 0.000 0.836 178 S HN 0.535 nan 8.310 nan 0.000 0.466 179 A N 1.326 124.045 122.820 -0.167 0.000 2.019 179 A HA -0.010 4.315 4.320 0.010 0.000 0.219 179 A C 1.930 179.389 177.584 -0.207 0.000 1.164 179 A CA 1.451 53.401 52.037 -0.146 0.000 0.644 179 A CB -0.612 18.333 19.000 -0.091 0.000 0.805 179 A HN 0.727 nan 8.150 nan 0.000 0.449 180 I N -3.418 116.949 120.570 -0.339 0.000 4.240 180 I HA 0.226 4.401 4.170 0.010 0.000 0.331 180 I C 0.719 176.263 176.117 -0.955 0.000 1.381 180 I CA 0.183 61.209 61.300 -0.457 0.000 1.136 180 I CB 0.137 37.968 38.000 -0.282 0.000 1.137 180 I HN 0.169 nan 8.210 nan 0.000 0.411 181 S N 1.342 116.445 115.700 -0.996 0.000 2.624 181 S HA 0.139 4.614 4.470 0.010 0.000 0.263 181 S C 1.525 175.839 174.600 -0.477 0.000 1.287 181 S CA 0.191 57.686 58.200 -1.175 0.000 0.990 181 S CB 0.286 62.969 63.200 -0.861 0.000 0.950 181 S HN 0.499 nan 8.310 nan 0.000 0.561 182 H N 0.936 119.883 119.070 -0.206 0.000 2.387 182 H HA -0.121 4.440 4.556 0.009 0.000 0.299 182 H C 2.069 177.347 175.328 -0.084 0.000 1.099 182 H CA 1.912 57.943 56.048 -0.029 0.000 1.315 182 H CB -0.639 29.170 29.762 0.078 0.000 1.380 182 H HN 0.750 nan 8.280 nan 0.000 0.513 183 R N 1.256 121.345 120.500 -0.685 0.000 2.073 183 R HA -0.036 4.310 4.340 0.010 0.000 0.229 183 R C 2.813 178.955 176.300 -0.264 0.000 1.120 183 R CA 1.202 57.039 56.100 -0.439 0.000 0.967 183 R CB -0.557 29.435 30.300 -0.513 0.000 0.862 183 R HN 0.410 nan 8.270 nan 0.000 0.436 184 G N 0.526 109.150 108.800 -0.293 0.000 2.476 184 G HA2 -0.334 3.632 3.960 0.010 0.000 0.218 184 G HA3 -0.334 3.632 3.960 0.010 0.000 0.218 184 G C 1.239 176.052 174.900 -0.145 0.000 1.164 184 G CA 0.912 45.885 45.100 -0.212 0.000 0.768 184 G HN 0.427 nan 8.290 nan 0.000 0.560 185 Q N 0.187 119.907 119.800 -0.133 0.000 2.050 185 Q HA -0.031 4.315 4.340 0.010 0.000 0.202 185 Q C 3.052 179.036 176.000 -0.027 0.000 0.980 185 Q CA 1.368 57.135 55.803 -0.061 0.000 0.840 185 Q CB -0.317 28.406 28.738 -0.026 0.000 0.898 185 Q HN 0.485 nan 8.270 nan 0.000 0.424 186 A N 0.938 123.744 122.820 -0.025 0.000 1.902 186 A HA -0.148 4.178 4.320 0.010 0.000 0.217 186 A C 2.105 179.671 177.584 -0.030 0.000 1.181 186 A CA 1.037 53.073 52.037 -0.001 0.000 0.623 186 A CB -0.684 18.318 19.000 0.003 0.000 0.818 186 A HN 0.270 nan 8.150 nan 0.000 0.443 187 L N -0.702 120.483 121.223 -0.063 0.000 2.012 187 L HA -0.241 4.104 4.340 0.010 0.000 0.210 187 L C 2.622 179.466 176.870 -0.043 0.000 1.073 187 L CA 1.922 56.721 54.840 -0.068 0.000 0.748 187 L CB -0.520 41.488 42.059 -0.086 0.000 0.891 187 L HN 0.375 nan 8.230 nan 0.000 0.431 188 K N 0.093 120.473 120.400 -0.034 0.000 2.063 188 K HA -0.196 4.130 4.320 0.010 0.000 0.208 188 K C 2.091 178.697 176.600 0.011 0.000 1.048 188 K CA 1.317 57.599 56.287 -0.009 0.000 0.928 188 K CB -0.274 32.218 32.500 -0.014 0.000 0.713 188 K HN 0.234 nan 8.250 nan 0.000 0.442 189 L N 0.523 121.753 121.223 0.011 0.000 2.046 189 L HA -0.195 4.151 4.340 0.010 0.000 0.208 189 L C 2.415 179.305 176.870 0.033 0.000 1.077 189 L CA 0.525 55.383 54.840 0.031 0.000 0.747 189 L CB -0.374 41.709 42.059 0.040 0.000 0.896 189 L HN 0.188 nan 8.230 nan 0.000 0.432 190 L N -0.534 120.692 121.223 0.005 0.000 2.027 190 L HA -0.196 4.150 4.340 0.010 0.000 0.206 190 L C 2.268 179.112 176.870 -0.043 0.000 1.074 190 L CA 1.753 56.583 54.840 -0.017 0.000 0.745 190 L CB -0.466 41.555 42.059 -0.063 0.000 0.898 190 L HN 0.039 nan 8.230 nan 0.000 0.433 191 L N -0.151 121.041 121.223 -0.052 0.000 2.083 191 L HA -0.181 4.165 4.340 0.010 0.000 0.209 191 L C 2.138 179.086 176.870 0.129 0.000 1.083 191 L CA 1.576 56.394 54.840 -0.037 0.000 0.752 191 L CB -1.185 40.911 42.059 0.062 0.000 0.899 191 L HN 0.349 nan 8.230 nan 0.000 0.433 192 D N -0.897 119.567 120.400 0.106 0.000 2.194 192 D HA -0.023 4.623 4.640 0.010 0.000 0.204 192 D C 2.188 178.577 176.300 0.150 0.000 0.964 192 D CA 1.195 55.274 54.000 0.130 0.000 0.846 192 D CB -0.082 40.771 40.800 0.088 0.000 0.962 192 D HN 0.285 nan 8.370 nan 0.000 0.490 193 A N 0.363 123.267 122.820 0.140 0.000 2.121 193 A HA -0.004 4.321 4.320 0.010 0.000 0.218 193 A C 1.727 179.513 177.584 0.337 0.000 1.154 193 A CA 0.463 52.627 52.037 0.211 0.000 0.679 193 A CB -0.466 18.647 19.000 0.187 0.000 0.795 193 A HN 0.208 nan 8.150 nan 0.000 0.458 194 L N -0.744 120.633 121.223 0.257 0.000 2.928 194 L HA 0.260 4.606 4.340 0.010 0.000 0.236 194 L C 1.055 178.212 176.870 0.477 0.000 1.290 194 L CA 0.010 55.060 54.840 0.351 0.000 1.099 194 L CB -0.068 41.977 42.059 -0.024 0.000 1.437 194 L HN 0.278 nan 8.230 nan 0.000 0.493 195 R N -1.224 119.462 120.500 0.310 0.000 2.518 195 R HA 0.208 4.554 4.340 0.010 0.000 0.419 195 R C 0.072 176.421 176.300 0.081 0.000 0.902 195 R CA 0.187 56.410 56.100 0.204 0.000 1.146 195 R CB 0.422 30.846 30.300 0.208 0.000 1.652 195 R HN 0.367 nan 8.270 nan 0.000 0.555 196 N N 0.000 118.715 118.700 0.026 0.000 1.763 196 N HA 0.000 4.746 4.740 0.010 0.000 0.220 196 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 196 N CB 0.000 38.303 38.487 -0.306 0.000 1.341 196 N HN 0.000 nan 8.380 nan 0.000 0.667