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 3pcm_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 I N 0.969 121.540 120.570 0.001 0.000 2.575 2 I HA 0.301 4.470 4.170 -0.001 0.000 0.285 2 I C 0.584 176.702 176.117 0.001 0.000 1.085 2 I CA 0.133 61.433 61.300 0.001 0.000 1.403 2 I CB 0.210 38.211 38.000 0.002 0.000 1.409 2 I HN 0.237 nan 8.210 nan 0.000 0.557 3 E N 4.956 125.157 120.200 0.001 0.000 2.234 3 E HA 0.486 4.836 4.350 -0.001 0.000 0.266 3 E C -0.776 175.824 176.600 0.000 0.000 0.877 3 E CA -0.804 55.596 56.400 0.000 0.000 0.758 3 E CB 2.564 32.264 29.700 0.000 0.000 1.170 3 E HN 0.176 nan 8.360 nan 0.000 0.415 4 L N 1.181 122.405 121.223 0.001 0.000 2.492 4 L HA 0.451 4.790 4.340 -0.001 0.000 0.263 4 L C 0.430 177.300 176.870 0.000 0.000 1.062 4 L CA -0.828 54.012 54.840 0.001 0.000 0.817 4 L CB 0.205 42.265 42.059 0.001 0.000 1.441 4 L HN 0.453 nan 8.230 nan 0.000 0.493 5 L N 2.451 123.674 121.223 -0.000 0.000 2.456 5 L HA 0.212 4.552 4.340 -0.001 0.000 0.272 5 L C -1.788 175.082 176.870 -0.000 0.000 1.189 5 L CA -1.488 53.352 54.840 -0.000 0.000 0.846 5 L CB 0.178 42.237 42.059 -0.001 0.000 1.111 5 L HN 0.485 nan 8.230 nan 0.000 0.475 6 P HA 0.127 nan 4.420 nan 0.000 0.278 6 P C -0.750 176.550 177.300 0.001 0.000 1.238 6 P CA -0.531 62.569 63.100 0.000 0.000 0.794 6 P CB 0.986 32.686 31.700 -0.001 0.000 0.955 7 E N 0.973 121.174 120.200 0.003 0.000 2.383 7 E HA 0.095 4.445 4.350 -0.001 0.000 0.264 7 E C -0.416 176.188 176.600 0.007 0.000 1.050 7 E CA -0.330 56.073 56.400 0.006 0.000 0.896 7 E CB 0.445 30.151 29.700 0.010 0.000 0.982 7 E HN 0.335 nan 8.360 nan 0.000 0.424 8 T N 5.945 120.503 114.554 0.008 0.000 2.867 8 T HA 0.102 4.452 4.350 -0.001 0.000 0.297 8 T C -2.172 172.537 174.700 0.014 0.000 0.989 8 T CA -0.950 61.155 62.100 0.008 0.000 1.159 8 T CB 0.357 69.229 68.868 0.006 0.000 0.928 8 T HN 0.392 nan 8.240 nan 0.000 0.538 9 P HA 0.200 nan 4.420 nan 0.000 0.271 9 P C -0.070 177.244 177.300 0.023 0.000 1.218 9 P CA -0.398 62.709 63.100 0.012 0.000 0.780 9 P CB 0.545 32.248 31.700 0.005 0.000 0.901 10 S N 1.663 117.382 115.700 0.033 0.000 2.593 10 S HA 0.228 4.698 4.470 -0.001 0.000 0.269 10 S C -0.417 174.206 174.600 0.038 0.000 1.334 10 S CA -0.293 57.941 58.200 0.057 0.000 1.015 10 S CB -0.081 63.163 63.200 0.074 0.000 0.912 10 S HN 0.346 nan 8.310 nan 0.000 0.541 11 Q N 0.987 120.816 119.800 0.049 0.000 2.418 11 Q HA 0.254 4.594 4.340 -0.001 0.000 0.282 11 Q C -0.542 175.486 176.000 0.048 0.000 1.044 11 Q CA -0.633 55.188 55.803 0.030 0.000 0.813 11 Q CB 1.465 30.211 28.738 0.013 0.000 1.428 11 Q HN 0.751 nan 8.270 nan 0.000 0.402 12 T N -0.041 114.532 114.554 0.031 0.000 2.906 12 T HA 0.185 4.535 4.350 -0.001 0.000 0.320 12 T C 1.168 175.884 174.700 0.026 0.000 1.088 12 T CA 0.828 62.951 62.100 0.038 0.000 1.120 12 T CB 0.531 69.404 68.868 0.008 0.000 1.000 12 T HN 0.632 nan 8.240 nan 0.000 0.550 13 A N 3.227 126.072 122.820 0.042 0.000 2.014 13 A HA 0.480 4.800 4.320 -0.001 0.000 0.218 13 A C 1.437 178.981 177.584 -0.067 0.000 1.163 13 A CA 1.044 53.063 52.037 -0.030 0.000 0.652 13 A CB -1.342 17.640 19.000 -0.032 0.000 0.808 13 A HN 1.986 nan 8.150 nan 0.000 0.449 14 G N -1.561 107.206 108.800 -0.055 0.000 2.781 14 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.683 14 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.683 14 G C -1.361 173.440 174.900 -0.165 0.000 1.390 14 G CA -0.204 44.832 45.100 -0.107 0.000 0.850 14 G HN 0.170 nan 8.290 nan 0.000 0.557 15 P HA -0.008 nan 4.420 nan 0.000 0.221 15 P C 0.724 177.818 177.300 -0.343 0.000 1.150 15 P CA 1.468 64.328 63.100 -0.400 0.000 0.800 15 P CB -0.017 31.296 31.700 -0.646 0.000 0.787 16 Y N -1.046 119.283 120.300 0.049 0.000 2.645 16 Y HA 0.179 4.729 4.550 -0.001 0.000 0.307 16 Y C 2.154 178.050 175.900 -0.006 0.000 1.151 16 Y CA -0.981 57.161 58.100 0.070 0.000 1.291 16 Y CB -1.239 37.236 38.460 0.026 0.000 1.135 16 Y HN -0.224 nan 8.280 nan 0.000 0.523 17 V N 0.183 120.055 119.914 -0.069 0.000 2.453 17 V HA -0.358 3.761 4.120 -0.001 0.000 0.252 17 V C 1.835 177.771 176.094 -0.263 0.000 1.068 17 V CA 2.339 64.483 62.300 -0.260 0.000 1.070 17 V CB -0.230 31.337 31.823 -0.427 0.000 0.664 17 V HN 0.563 nan 8.190 nan 0.000 0.461 18 H N 0.441 119.537 119.070 0.043 0.000 2.387 18 H HA -0.156 4.399 4.556 -0.000 0.000 0.299 18 H C 2.240 177.579 175.328 0.019 0.000 1.099 18 H CA 2.237 58.328 56.048 0.071 0.000 1.315 18 H CB -0.556 29.346 29.762 0.232 0.000 1.380 18 H HN 0.643 nan 8.280 nan 0.000 0.513 19 I N -0.558 120.106 120.570 0.157 0.000 2.315 19 I HA -0.165 4.005 4.170 -0.001 0.000 0.251 19 I C 2.200 178.316 176.117 -0.002 0.000 1.125 19 I CA 2.125 63.466 61.300 0.068 0.000 1.392 19 I CB -0.297 37.734 38.000 0.050 0.000 1.065 19 I HN 0.264 nan 8.210 nan 0.000 0.424 20 G N 0.765 109.535 108.800 -0.050 0.000 2.656 20 G HA2 0.225 4.184 3.960 -0.001 0.000 0.211 20 G HA3 0.225 4.184 3.960 -0.001 0.000 0.211 20 G C 1.440 176.266 174.900 -0.124 0.000 1.137 20 G CA 0.135 45.179 45.100 -0.092 0.000 0.802 20 G HN 0.421 nan 8.290 nan 0.000 0.527 21 L N -0.431 120.678 121.223 -0.190 0.000 2.781 21 L HA 0.490 4.829 4.340 -0.001 0.000 0.245 21 L C 0.966 177.864 176.870 0.047 0.000 1.118 21 L CA 0.245 54.974 54.840 -0.186 0.000 0.918 21 L CB 0.941 42.584 42.059 -0.693 0.000 1.246 21 L HN 0.175 nan 8.230 nan 0.000 0.526 22 A N -0.176 122.668 122.820 0.040 0.000 3.409 22 A HA 0.395 4.715 4.320 -0.001 0.000 0.282 22 A C 0.513 178.058 177.584 -0.065 0.000 1.064 22 A CA -0.339 51.709 52.037 0.018 0.000 0.889 22 A CB 0.176 19.405 19.000 0.381 0.000 1.251 22 A HN 0.039 nan 8.150 nan 0.000 0.538 23 L N 0.425 121.576 121.223 -0.121 0.000 1.991 23 L HA -0.256 4.084 4.340 -0.001 0.000 0.221 23 L C 2.425 179.233 176.870 -0.103 0.000 1.079 23 L CA 2.675 57.463 54.840 -0.088 0.000 0.778 23 L CB -0.656 41.353 42.059 -0.083 0.000 0.893 23 L HN 0.801 nan 8.230 nan 0.000 0.437 24 E N -0.930 119.144 120.200 -0.210 0.000 2.048 24 E HA -0.322 4.027 4.350 -0.001 0.000 0.202 24 E C 2.190 178.730 176.600 -0.100 0.000 1.021 24 E CA 1.733 58.025 56.400 -0.180 0.000 0.825 24 E CB -0.285 29.229 29.700 -0.311 0.000 0.756 24 E HN 0.486 nan 8.360 nan 0.000 0.454 25 A N 0.516 123.262 122.820 -0.123 0.000 1.986 25 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 25 A C 2.303 179.936 177.584 0.083 0.000 1.171 25 A CA 1.969 53.962 52.037 -0.073 0.000 0.640 25 A CB -0.788 18.128 19.000 -0.139 0.000 0.811 25 A HN 0.410 nan 8.150 nan 0.000 0.451 26 A N -1.791 121.097 122.820 0.114 0.000 2.119 26 A HA 0.365 4.685 4.320 -0.001 0.000 0.217 26 A C 1.858 179.495 177.584 0.089 0.000 1.153 26 A CA 1.377 53.510 52.037 0.159 0.000 0.692 26 A CB -0.939 18.144 19.000 0.139 0.000 0.799 26 A HN 2.017 nan 8.150 nan 0.000 0.458 27 G N -0.643 108.189 108.800 0.053 0.000 2.204 27 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.244 27 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.244 27 G C -0.488 174.414 174.900 0.003 0.000 1.062 27 G CA 0.093 45.209 45.100 0.026 0.000 0.798 27 G HN 0.503 nan 8.290 nan 0.000 0.496 28 N N 0.601 119.297 118.700 -0.007 0.000 2.335 28 N HA 0.629 5.369 4.740 -0.001 0.000 0.304 28 N C -2.464 173.029 175.510 -0.028 0.000 1.135 28 N CA -1.584 51.456 53.050 -0.016 0.000 0.817 28 N CB 1.974 40.453 38.487 -0.014 0.000 1.294 28 N HN 0.110 nan 8.380 nan 0.000 0.497 29 P HA 0.025 nan 4.420 nan 0.000 0.268 29 P C 0.120 177.400 177.300 -0.033 0.000 1.204 29 P CA 0.011 63.095 63.100 -0.026 0.000 0.768 29 P CB 0.208 31.897 31.700 -0.019 0.000 0.842 30 T N 1.488 116.018 114.554 -0.039 0.000 2.810 30 T HA 0.455 4.804 4.350 -0.001 0.000 0.277 30 T C 0.536 175.223 174.700 -0.021 0.000 0.973 30 T CA -0.631 61.443 62.100 -0.043 0.000 0.949 30 T CB 0.945 69.775 68.868 -0.063 0.000 1.075 30 T HN 0.319 nan 8.240 nan 0.000 0.537 31 R N -0.344 120.149 120.500 -0.012 0.000 2.797 31 R HA 0.398 4.738 4.340 -0.001 0.000 0.251 31 R C 0.937 177.245 176.300 0.013 0.000 1.107 31 R CA -0.858 55.243 56.100 0.002 0.000 1.084 31 R CB 0.402 30.705 30.300 0.006 0.000 1.205 31 R HN 0.598 nan 8.270 nan 0.000 0.515 32 D N 0.924 121.336 120.400 0.020 0.000 2.106 32 D HA -0.147 4.493 4.640 -0.001 0.000 0.191 32 D C -0.078 176.249 176.300 0.046 0.000 0.997 32 D CA 1.725 55.742 54.000 0.029 0.000 0.834 32 D CB 0.217 41.034 40.800 0.027 0.000 0.956 32 D HN 0.319 nan 8.370 nan 0.000 0.448 33 Q N 0.460 120.294 119.800 0.057 0.000 2.333 33 Q HA 0.330 4.670 4.340 -0.001 0.000 0.268 33 Q C -0.699 175.362 176.000 0.101 0.000 1.007 33 Q CA -0.505 55.353 55.803 0.091 0.000 0.810 33 Q CB 2.162 30.962 28.738 0.104 0.000 1.264 33 Q HN 0.004 nan 8.270 nan 0.000 0.452 34 E N 2.467 122.746 120.200 0.132 0.000 2.288 34 E HA 0.424 4.774 4.350 -0.001 0.000 0.268 34 E C -0.700 176.055 176.600 0.258 0.000 0.885 34 E CA -0.780 55.708 56.400 0.147 0.000 0.767 34 E CB 2.335 32.087 29.700 0.087 0.000 1.220 34 E HN 0.540 nan 8.360 nan 0.000 0.427 35 I N 2.308 123.039 120.570 0.269 0.000 2.312 35 I HA 0.269 4.438 4.170 -0.001 0.000 0.291 35 I C 0.234 176.653 176.117 0.503 0.000 1.031 35 I CA -0.197 61.301 61.300 0.330 0.000 1.293 35 I CB 0.711 38.825 38.000 0.190 0.000 1.403 35 I HN 0.256 nan 8.210 nan 0.000 0.484 36 W N 5.797 127.190 121.300 0.155 0.000 3.698 36 W HA 0.179 4.838 4.660 -0.001 0.000 0.348 36 W C 0.412 176.981 176.519 0.084 0.000 1.157 36 W CA -0.617 56.796 57.345 0.113 0.000 0.951 36 W CB 1.352 30.885 29.460 0.121 0.000 1.671 36 W HN 0.539 nan 8.180 nan 0.000 0.615 37 N N 1.831 120.107 118.700 -0.706 0.000 2.434 37 N HA -0.022 4.718 4.740 -0.001 0.000 0.196 37 N C -0.261 175.208 175.510 -0.069 0.000 1.183 37 N CA 0.329 53.070 53.050 -0.515 0.000 0.849 37 N CB -0.167 37.855 38.487 -0.775 0.000 0.992 37 N HN 0.221 nan 8.380 nan 0.000 0.460 38 R N 0.405 120.939 120.500 0.057 0.000 2.335 38 R HA 0.289 4.628 4.340 -0.001 0.000 0.302 38 R C 0.180 176.517 176.300 0.061 0.000 1.147 38 R CA -0.468 55.711 56.100 0.132 0.000 1.111 38 R CB 0.479 30.868 30.300 0.148 0.000 1.122 38 R HN -0.002 nan 8.270 nan 0.000 0.557 39 L N 1.922 123.155 121.223 0.016 0.000 2.179 39 L HA 0.203 4.543 4.340 -0.001 0.000 0.208 39 L C 0.793 177.593 176.870 -0.117 0.000 1.096 39 L CA 1.153 55.913 54.840 -0.133 0.000 0.779 39 L CB 0.007 41.956 42.059 -0.183 0.000 0.922 39 L HN 0.497 nan 8.230 nan 0.000 0.443 40 A N -0.665 122.214 122.820 0.098 0.000 2.331 40 A HA 0.518 4.837 4.320 -0.001 0.000 0.320 40 A C -0.228 177.468 177.584 0.187 0.000 1.138 40 A CA -0.643 51.515 52.037 0.201 0.000 0.790 40 A CB 0.633 19.738 19.000 0.175 0.000 1.206 40 A HN 0.024 nan 8.150 nan 0.000 0.470 41 K N 2.719 123.223 120.400 0.173 0.000 2.218 41 K HA 0.271 4.591 4.320 -0.001 0.000 0.276 41 K C -1.761 174.963 176.600 0.208 0.000 1.022 41 K CA -1.722 54.648 56.287 0.138 0.000 0.946 41 K CB 0.994 33.549 32.500 0.091 0.000 1.000 41 K HN 0.325 nan 8.250 nan 0.000 0.468 42 P HA -0.242 nan 4.420 nan 0.000 0.218 42 P C 0.261 177.538 177.300 -0.039 0.000 1.150 42 P CA 1.435 64.540 63.100 0.009 0.000 0.841 42 P CB 0.078 31.757 31.700 -0.035 0.000 0.784 43 D N -1.669 118.757 120.400 0.044 0.000 2.370 43 D HA 0.121 4.761 4.640 -0.001 0.000 0.230 43 D C 0.177 176.537 176.300 0.099 0.000 1.143 43 D CA -0.263 53.759 54.000 0.037 0.000 0.834 43 D CB -0.097 40.715 40.800 0.021 0.000 0.944 43 D HN 0.016 nan 8.370 nan 0.000 0.504 44 A N 1.957 124.907 122.820 0.216 0.000 2.327 44 A HA 0.511 4.831 4.320 -0.001 0.000 0.283 44 A C -2.277 175.426 177.584 0.198 0.000 1.127 44 A CA -1.283 50.867 52.037 0.189 0.000 0.810 44 A CB 0.512 19.628 19.000 0.194 0.000 1.066 44 A HN 0.084 nan 8.150 nan 0.000 0.492 45 P HA 0.458 nan 4.420 nan 0.000 0.272 45 P C 0.496 177.745 177.300 -0.085 0.000 1.223 45 P CA 1.187 64.283 63.100 -0.008 0.000 0.784 45 P CB 0.742 32.408 31.700 -0.056 0.000 0.923 46 G N 0.575 109.336 108.800 -0.066 0.000 2.498 46 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.651 46 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.651 46 G C -1.190 173.697 174.900 -0.023 0.000 1.284 46 G CA -0.687 44.337 45.100 -0.126 0.000 0.950 46 G HN 0.715 nan 8.290 nan 0.000 0.511 47 E N 0.429 120.582 120.200 -0.078 0.000 2.105 47 E HA 0.299 4.648 4.350 -0.001 0.000 0.285 47 E C 0.152 176.746 176.600 -0.011 0.000 1.055 47 E CA -0.556 55.842 56.400 -0.003 0.000 0.843 47 E CB 0.020 29.690 29.700 -0.051 0.000 1.067 47 E HN 0.495 nan 8.360 nan 0.000 0.398 48 H N 5.379 124.438 119.070 -0.019 0.000 2.929 48 H HA 0.179 4.735 4.556 -0.000 0.000 0.317 48 H C 0.389 175.744 175.328 0.045 0.000 1.031 48 H CA 0.250 56.311 56.048 0.022 0.000 1.466 48 H CB 0.478 30.263 29.762 0.038 0.000 1.482 48 H HN 0.490 nan 8.280 nan 0.000 0.561 49 I N 0.791 121.439 120.570 0.129 0.000 2.969 49 I HA 0.400 4.570 4.170 -0.001 0.000 0.307 49 I C -1.462 174.747 176.117 0.155 0.000 1.149 49 I CA -1.416 59.978 61.300 0.157 0.000 1.008 49 I CB 2.380 40.520 38.000 0.233 0.000 1.232 49 I HN 0.243 nan 8.210 nan 0.000 0.435 50 L N 5.002 126.305 121.223 0.134 0.000 2.313 50 L HA 0.683 5.023 4.340 -0.001 0.000 0.283 50 L C -1.538 175.375 176.870 0.072 0.000 1.013 50 L CA -0.298 54.574 54.840 0.052 0.000 0.816 50 L CB 1.488 43.574 42.059 0.045 0.000 1.236 50 L HN 0.653 nan 8.230 nan 0.000 0.419 51 L N 6.440 127.675 121.223 0.020 0.000 2.334 51 L HA 0.723 5.063 4.340 -0.001 0.000 0.276 51 L C -0.824 175.900 176.870 -0.243 0.000 1.014 51 L CA -0.907 53.964 54.840 0.051 0.000 0.815 51 L CB 1.868 44.069 42.059 0.236 0.000 1.268 51 L HN 0.626 nan 8.230 nan 0.000 0.428 52 L N 0.376 121.315 121.223 -0.473 0.000 2.671 52 L HA 1.044 5.383 4.340 -0.001 0.000 0.259 52 L C -0.752 175.519 176.870 -0.997 0.000 1.021 52 L CA -0.329 53.962 54.840 -0.914 0.000 0.871 52 L CB 1.290 43.071 42.059 -0.462 0.000 1.472 52 L HN 0.683 nan 8.230 nan 0.000 0.410 53 G N 0.500 108.548 108.800 -1.254 0.000 2.356 53 G HA2 0.475 4.434 3.960 -0.001 0.000 0.294 53 G HA3 0.475 4.434 3.960 -0.001 0.000 0.294 53 G C -2.119 172.479 174.900 -0.502 0.000 1.423 53 G CA -0.603 44.102 45.100 -0.658 0.000 0.806 53 G HN 0.804 nan 8.290 nan 0.000 0.527 54 Q N -1.384 118.335 119.800 -0.135 0.000 2.416 54 Q HA 0.739 5.078 4.340 -0.001 0.000 0.279 54 Q C -1.042 174.929 176.000 -0.048 0.000 1.101 54 Q CA -1.064 54.669 55.803 -0.117 0.000 0.830 54 Q CB 3.143 31.738 28.738 -0.238 0.000 1.402 54 Q HN 0.400 nan 8.270 nan 0.000 0.445 55 V N 1.541 121.353 119.914 -0.169 0.000 2.531 55 V HA 0.424 4.544 4.120 -0.001 0.000 0.301 55 V C -1.442 174.481 176.094 -0.285 0.000 1.034 55 V CA -0.783 61.478 62.300 -0.065 0.000 0.865 55 V CB 0.789 32.657 31.823 0.075 0.000 0.995 55 V HN 0.608 nan 8.190 nan 0.000 0.424 56 Y N 2.380 122.722 120.300 0.070 0.000 2.446 56 Y HA 0.581 5.131 4.550 -0.001 0.000 0.338 56 Y C 0.388 176.318 175.900 0.049 0.000 1.055 56 Y CA -1.034 57.099 58.100 0.055 0.000 1.101 56 Y CB 1.497 39.970 38.460 0.021 0.000 1.221 56 Y HN 0.824 nan 8.280 nan 0.000 0.460 57 D N -0.128 120.383 120.400 0.186 0.000 2.506 57 D HA 0.211 4.850 4.640 -0.001 0.000 0.272 57 D C 1.382 177.726 176.300 0.074 0.000 1.214 57 D CA -0.527 53.539 54.000 0.110 0.000 1.067 57 D CB 0.420 41.276 40.800 0.095 0.000 1.117 57 D HN 0.653 nan 8.370 nan 0.000 0.578 58 G N -1.056 107.764 108.800 0.034 0.000 2.559 58 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 58 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 58 G C 0.889 175.757 174.900 -0.052 0.000 1.126 58 G CA 0.158 45.259 45.100 0.001 0.000 0.778 58 G HN 0.459 nan 8.290 nan 0.000 0.543 59 N N 0.237 118.869 118.700 -0.113 0.000 2.280 59 N HA 0.108 4.847 4.740 -0.001 0.000 0.192 59 N C 1.624 176.890 175.510 -0.407 0.000 1.109 59 N CA 0.797 53.678 53.050 -0.281 0.000 0.855 59 N CB 0.558 38.812 38.487 -0.387 0.000 0.974 59 N HN 0.352 nan 8.380 nan 0.000 0.482 60 G N 0.769 109.455 108.800 -0.190 0.000 2.136 60 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.242 60 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.242 60 G C -0.396 174.596 174.900 0.154 0.000 0.989 60 G CA -0.041 45.030 45.100 -0.049 0.000 0.682 60 G HN 0.541 nan 8.290 nan 0.000 0.522 61 H N -0.803 118.393 119.070 0.211 0.000 2.481 61 H HA 0.591 5.146 4.556 -0.001 0.000 0.339 61 H C 0.952 176.357 175.328 0.128 0.000 1.131 61 H CA -0.963 55.185 56.048 0.167 0.000 1.301 61 H CB 1.191 31.010 29.762 0.094 0.000 1.476 61 H HN 0.186 nan 8.280 nan 0.000 0.529 62 L N 2.439 123.762 121.223 0.167 0.000 2.456 62 L HA 0.069 4.408 4.340 -0.001 0.000 0.272 62 L C -0.327 176.554 176.870 0.019 0.000 1.189 62 L CA -0.377 54.416 54.840 -0.078 0.000 0.846 62 L CB 0.660 42.665 42.059 -0.091 0.000 1.111 62 L HN 0.394 nan 8.230 nan 0.000 0.475 63 V N 4.579 124.481 119.914 -0.019 0.000 2.294 63 V HA 0.237 4.357 4.120 -0.001 0.000 0.272 63 V C 0.824 176.971 176.094 0.088 0.000 1.027 63 V CA -0.364 61.970 62.300 0.057 0.000 0.823 63 V CB 0.824 32.679 31.823 0.054 0.000 1.030 63 V HN 0.718 nan 8.190 nan 0.000 0.457 64 R N 1.907 122.488 120.500 0.135 0.000 2.317 64 R HA 0.077 4.417 4.340 -0.001 0.000 0.208 64 R C 0.311 176.810 176.300 0.331 0.000 0.914 64 R CA 0.424 56.643 56.100 0.198 0.000 1.060 64 R CB 0.193 30.626 30.300 0.222 0.000 1.015 64 R HN 0.810 nan 8.270 nan 0.000 0.498 65 D N -0.381 120.220 120.400 0.334 0.000 2.501 65 D HA -0.024 4.616 4.640 -0.001 0.000 0.224 65 D C 0.169 176.675 176.300 0.344 0.000 1.202 65 D CA -0.380 53.910 54.000 0.484 0.000 0.829 65 D CB 0.168 41.200 40.800 0.387 0.000 1.023 65 D HN -0.044 nan 8.370 nan 0.000 0.499 66 S N -0.017 115.843 115.700 0.266 0.000 2.585 66 S HA 0.477 4.947 4.470 -0.001 0.000 0.273 66 S C -0.429 174.334 174.600 0.271 0.000 1.339 66 S CA -0.782 57.546 58.200 0.213 0.000 1.028 66 S CB 0.636 63.921 63.200 0.141 0.000 0.906 66 S HN 0.234 nan 8.310 nan 0.000 0.528 67 F N 2.697 122.696 119.950 0.082 0.000 2.539 67 F HA 0.712 5.238 4.527 -0.001 0.000 0.318 67 F C -1.847 174.011 175.800 0.096 0.000 1.135 67 F CA -1.088 56.954 58.000 0.070 0.000 0.915 67 F CB 1.162 40.164 39.000 0.003 0.000 1.176 67 F HN 0.563 nan 8.300 nan 0.000 0.440 68 L N 4.925 125.668 121.223 -0.798 0.000 2.354 68 L HA 0.603 4.942 4.340 -0.001 0.000 0.269 68 L C -0.975 175.403 176.870 -0.820 0.000 1.005 68 L CA -0.548 53.897 54.840 -0.659 0.000 0.819 68 L CB 2.246 43.889 42.059 -0.694 0.000 1.311 68 L HN 0.562 nan 8.230 nan 0.000 0.423 69 E N 1.266 121.217 120.200 -0.415 0.000 2.272 69 E HA 0.712 5.062 4.350 -0.001 0.000 0.269 69 E C -1.358 175.119 176.600 -0.204 0.000 0.877 69 E CA -0.899 55.309 56.400 -0.319 0.000 0.755 69 E CB 3.100 32.813 29.700 0.022 0.000 1.192 69 E HN 0.398 nan 8.360 nan 0.000 0.422 70 V N -0.732 119.007 119.914 -0.292 0.000 2.914 70 V HA 0.694 4.813 4.120 -0.001 0.000 0.314 70 V C -1.237 174.954 176.094 0.161 0.000 1.084 70 V CA -0.787 61.465 62.300 -0.081 0.000 0.963 70 V CB 2.325 34.049 31.823 -0.166 0.000 1.025 70 V HN 0.851 nan 8.190 nan 0.000 0.432 71 W N 5.266 126.599 121.300 0.056 0.000 3.132 71 W HA 0.660 5.320 4.660 -0.000 0.000 0.337 71 W C -1.528 175.138 176.519 0.245 0.000 1.082 71 W CA -0.400 57.071 57.345 0.210 0.000 1.242 71 W CB 2.107 31.723 29.460 0.261 0.000 1.354 71 W HN 1.056 nan 8.180 nan 0.000 0.461 72 Q N 3.733 123.424 119.800 -0.182 0.000 2.511 72 Q HA 0.800 5.140 4.340 -0.001 0.000 0.289 72 Q C -1.440 174.142 176.000 -0.698 0.000 1.021 72 Q CA -0.988 54.631 55.803 -0.306 0.000 0.785 72 Q CB 2.034 30.679 28.738 -0.155 0.000 1.472 72 Q HN 0.366 nan 8.270 nan 0.000 0.411 73 A N 1.054 123.269 122.820 -1.009 0.000 2.271 73 A HA 0.502 4.822 4.320 -0.001 0.000 0.288 73 A C -0.391 176.852 177.584 -0.568 0.000 1.094 73 A CA -0.056 51.331 52.037 -1.083 0.000 0.828 73 A CB 0.181 18.564 19.000 -1.027 0.000 1.091 73 A HN 0.868 nan 8.150 nan 0.000 0.493 74 D N 0.105 120.178 120.400 -0.545 0.000 2.398 74 D HA 0.355 4.995 4.640 -0.001 0.000 0.264 74 D C 1.098 177.025 176.300 -0.621 0.000 1.263 74 D CA 0.202 53.679 54.000 -0.871 0.000 1.037 74 D CB 0.188 40.575 40.800 -0.689 0.000 1.101 74 D HN 0.459 nan 8.370 nan 0.000 0.551 75 A N -0.534 121.931 122.820 -0.591 0.000 2.125 75 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 75 A C 1.405 178.817 177.584 -0.286 0.000 1.156 75 A CA 0.963 52.767 52.037 -0.390 0.000 0.671 75 A CB -0.700 18.099 19.000 -0.335 0.000 0.794 75 A HN 0.501 nan 8.150 nan 0.000 0.459 76 N N -0.794 117.741 118.700 -0.275 0.000 2.280 76 N HA 0.193 4.932 4.740 -0.001 0.000 0.192 76 N C 0.947 176.340 175.510 -0.194 0.000 1.109 76 N CA 0.882 53.815 53.050 -0.195 0.000 0.855 76 N CB 0.405 38.801 38.487 -0.151 0.000 0.974 76 N HN 0.565 nan 8.380 nan 0.000 0.482 77 G N 0.971 109.612 108.800 -0.265 0.000 2.212 77 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.255 77 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.255 77 G C -0.397 174.339 174.900 -0.272 0.000 1.062 77 G CA -0.124 44.809 45.100 -0.279 0.000 0.815 77 G HN 0.374 nan 8.290 nan 0.000 0.497 78 E N -1.064 118.955 120.200 -0.301 0.000 2.212 78 E HA 0.542 4.892 4.350 -0.001 0.000 0.268 78 E C -0.965 175.454 176.600 -0.301 0.000 0.902 78 E CA -0.979 55.301 56.400 -0.200 0.000 0.779 78 E CB 1.390 31.034 29.700 -0.092 0.000 1.172 78 E HN 0.229 nan 8.360 nan 0.000 0.409 79 Y N 1.761 122.008 120.300 -0.087 0.000 2.367 79 Y HA 0.102 4.652 4.550 -0.000 0.000 0.342 79 Y C 0.132 176.030 175.900 -0.003 0.000 0.979 79 Y CA -0.553 57.452 58.100 -0.159 0.000 1.161 79 Y CB 1.042 39.424 38.460 -0.131 0.000 1.155 79 Y HN 0.187 nan 8.280 nan 0.000 0.503 80 Q N 4.198 124.075 119.800 0.128 0.000 2.456 80 Q HA 0.061 4.401 4.340 -0.001 0.000 0.234 80 Q C 0.396 176.581 176.000 0.309 0.000 1.061 80 Q CA -0.193 55.725 55.803 0.192 0.000 0.896 80 Q CB 0.798 29.646 28.738 0.183 0.000 1.233 80 Q HN 0.835 nan 8.270 nan 0.000 0.506 81 D N 0.820 121.444 120.400 0.374 0.000 2.213 81 D HA -0.073 4.567 4.640 -0.001 0.000 0.205 81 D C 0.252 176.725 176.300 0.287 0.000 0.961 81 D CA 0.167 54.432 54.000 0.441 0.000 0.853 81 D CB 0.217 41.248 40.800 0.384 0.000 0.967 81 D HN 0.298 nan 8.370 nan 0.000 0.496 82 A N 0.760 123.702 122.820 0.203 0.000 2.545 82 A HA 0.147 4.467 4.320 -0.001 0.000 0.297 82 A C -0.733 176.950 177.584 0.166 0.000 1.340 82 A CA -0.402 51.728 52.037 0.155 0.000 1.016 82 A CB -1.233 17.829 19.000 0.104 0.000 1.122 82 A HN 0.313 nan 8.150 nan 0.000 0.537 83 Y N 3.545 123.900 120.300 0.093 0.000 2.442 83 Y HA 0.346 4.895 4.550 -0.000 0.000 0.330 83 Y C 0.235 176.177 175.900 0.070 0.000 1.129 83 Y CA 0.658 58.815 58.100 0.095 0.000 1.365 83 Y CB 0.446 38.969 38.460 0.105 0.000 1.233 83 Y HN 0.721 nan 8.280 nan 0.000 0.529 84 N N 5.523 124.020 118.700 -0.338 0.000 2.521 84 N HA 0.103 4.842 4.740 -0.001 0.000 0.269 84 N C -0.346 174.990 175.510 -0.290 0.000 1.079 84 N CA -0.474 52.478 53.050 -0.164 0.000 0.980 84 N CB 1.162 39.614 38.487 -0.058 0.000 1.667 84 N HN 0.835 nan 8.380 nan 0.000 0.498 85 L N 1.827 122.979 121.223 -0.117 0.000 2.456 85 L HA -0.026 4.314 4.340 -0.001 0.000 0.224 85 L C 1.691 178.529 176.870 -0.053 0.000 1.148 85 L CA 0.981 55.780 54.840 -0.069 0.000 0.825 85 L CB 0.049 42.138 42.059 0.050 0.000 0.937 85 L HN 0.611 nan 8.230 nan 0.000 0.450 86 E N -0.197 119.975 120.200 -0.047 0.000 2.051 86 E HA -0.053 4.297 4.350 -0.001 0.000 0.189 86 E C 0.444 177.026 176.600 -0.029 0.000 0.979 86 E CA -0.060 56.327 56.400 -0.022 0.000 0.803 86 E CB 0.149 29.845 29.700 -0.006 0.000 0.761 86 E HN 0.462 nan 8.360 nan 0.000 0.451 87 N N 0.640 119.306 118.700 -0.056 0.000 2.292 87 N HA -0.114 4.626 4.740 -0.001 0.000 0.242 87 N C 0.418 175.917 175.510 -0.018 0.000 1.243 87 N CA 0.546 53.573 53.050 -0.039 0.000 0.851 87 N CB 0.577 39.020 38.487 -0.073 0.000 1.093 87 N HN 0.119 nan 8.380 nan 0.000 0.450 88 A N 0.893 123.735 122.820 0.037 0.000 2.067 88 A HA 0.045 4.365 4.320 -0.001 0.000 0.217 88 A C 0.273 177.945 177.584 0.145 0.000 1.156 88 A CA 0.766 52.851 52.037 0.081 0.000 0.683 88 A CB -0.097 18.958 19.000 0.092 0.000 0.808 88 A HN 0.551 nan 8.150 nan 0.000 0.455 89 F N 0.228 120.154 119.950 -0.040 0.000 2.573 89 F HA 0.507 5.034 4.527 -0.001 0.000 0.316 89 F C -1.525 174.237 175.800 -0.063 0.000 1.148 89 F CA -1.430 56.537 58.000 -0.056 0.000 0.940 89 F CB 1.465 40.419 39.000 -0.076 0.000 1.214 89 F HN -0.048 nan 8.300 nan 0.000 0.448 90 N N 3.436 121.470 118.700 -1.109 0.000 2.284 90 N HA 0.223 4.963 4.740 -0.001 0.000 0.300 90 N C -0.015 174.859 175.510 -1.059 0.000 1.047 90 N CA -0.393 52.209 53.050 -0.746 0.000 0.821 90 N CB 2.208 40.419 38.487 -0.460 0.000 1.337 90 N HN 0.558 nan 8.380 nan 0.000 0.482 91 S N 0.664 116.125 115.700 -0.397 0.000 2.428 91 S HA 0.034 4.503 4.470 -0.001 0.000 0.230 91 S C 0.386 175.090 174.600 0.173 0.000 1.014 91 S CA 0.623 58.706 58.200 -0.195 0.000 0.957 91 S CB -0.047 62.936 63.200 -0.363 0.000 0.784 91 S HN 0.540 nan 8.310 nan 0.000 0.499 92 F N 1.090 121.250 119.950 0.350 0.000 2.422 92 F HA 0.645 5.172 4.527 -0.001 0.000 0.333 92 F C 0.359 176.310 175.800 0.251 0.000 1.095 92 F CA -0.334 57.928 58.000 0.436 0.000 1.038 92 F CB 1.133 40.399 39.000 0.444 0.000 1.156 92 F HN 0.034 nan 8.300 nan 0.000 0.483 93 G N 4.569 112.879 108.800 -0.817 0.000 2.684 93 G HA2 0.665 4.624 3.960 -0.001 0.000 0.290 93 G HA3 0.665 4.624 3.960 -0.001 0.000 0.290 93 G C -1.933 172.479 174.900 -0.814 0.000 1.425 93 G CA -1.147 43.597 45.100 -0.592 0.000 0.822 93 G HN 0.699 nan 8.290 nan 0.000 0.482 94 R N -0.642 119.548 120.500 -0.516 0.000 2.725 94 R HA 0.805 5.145 4.340 -0.001 0.000 0.277 94 R C -1.094 174.713 176.300 -0.822 0.000 0.987 94 R CA -0.764 55.033 56.100 -0.505 0.000 0.901 94 R CB 2.560 32.841 30.300 -0.032 0.000 1.207 94 R HN 0.624 nan 8.270 nan 0.000 0.463 95 T N -0.182 113.883 114.554 -0.816 0.000 2.762 95 T HA 0.843 5.193 4.350 -0.001 0.000 0.301 95 T C -1.861 172.641 174.700 -0.330 0.000 1.299 95 T CA -0.372 61.244 62.100 -0.807 0.000 1.005 95 T CB 1.942 70.500 68.868 -0.515 0.000 1.377 95 T HN 0.743 nan 8.240 nan 0.000 0.504 96 A N 1.052 123.880 122.820 0.014 0.000 2.608 96 A HA 0.732 5.052 4.320 -0.001 0.000 0.292 96 A C -0.237 177.494 177.584 0.246 0.000 1.066 96 A CA -0.335 51.848 52.037 0.243 0.000 0.676 96 A CB 1.005 20.357 19.000 0.587 0.000 1.277 96 A HN 1.186 nan 8.150 nan 0.000 0.413 97 T N -0.354 114.331 114.554 0.218 0.000 2.909 97 T HA 0.585 4.934 4.350 -0.001 0.000 0.286 97 T C 0.503 175.187 174.700 -0.028 0.000 1.002 97 T CA 0.315 62.511 62.100 0.160 0.000 1.074 97 T CB 0.710 69.689 68.868 0.185 0.000 0.984 97 T HN 1.640 nan 8.240 nan 0.000 0.495 98 T N 1.191 115.721 114.554 -0.040 0.000 2.916 98 T HA 0.181 4.530 4.350 -0.001 0.000 0.303 98 T C 0.740 175.393 174.700 -0.079 0.000 1.025 98 T CA -0.643 61.376 62.100 -0.135 0.000 1.142 98 T CB -0.127 68.727 68.868 -0.024 0.000 0.947 98 T HN 0.440 nan 8.240 nan 0.000 0.544 99 F N 1.480 121.453 119.950 0.038 0.000 2.333 99 F HA -0.024 4.503 4.527 -0.001 0.000 0.300 99 F C 1.978 177.796 175.800 0.029 0.000 1.083 99 F CA 0.687 58.703 58.000 0.026 0.000 1.395 99 F CB -0.651 38.349 39.000 0.001 0.000 1.056 99 F HN 0.701 nan 8.300 nan 0.000 0.529 100 D N 0.258 120.753 120.400 0.158 0.000 2.373 100 D HA 0.071 4.711 4.640 -0.001 0.000 0.265 100 D C 2.262 178.603 176.300 0.068 0.000 1.316 100 D CA 0.620 54.681 54.000 0.102 0.000 1.005 100 D CB -0.990 39.858 40.800 0.080 0.000 0.936 100 D HN 0.080 nan 8.370 nan 0.000 0.299 101 A N 0.272 123.119 122.820 0.046 0.000 1.997 101 A HA 0.065 4.385 4.320 -0.001 0.000 0.221 101 A C 1.969 179.563 177.584 0.017 0.000 1.172 101 A CA 2.908 54.961 52.037 0.028 0.000 0.645 101 A CB -1.427 17.584 19.000 0.017 0.000 0.813 101 A HN 1.042 nan 8.150 nan 0.000 0.454 102 G N -1.038 107.777 108.800 0.024 0.000 2.225 102 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.264 102 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.264 102 G C -0.161 174.738 174.900 -0.000 0.000 1.060 102 G CA 0.596 45.708 45.100 0.020 0.000 0.833 102 G HN 0.844 nan 8.290 nan 0.000 0.498 103 E N -0.184 120.014 120.200 -0.003 0.000 2.212 103 E HA 0.648 4.997 4.350 -0.001 0.000 0.268 103 E C 0.585 177.197 176.600 0.020 0.000 0.902 103 E CA -1.402 54.963 56.400 -0.059 0.000 0.779 103 E CB 1.224 30.861 29.700 -0.105 0.000 1.172 103 E HN 0.434 nan 8.360 nan 0.000 0.409 104 W N 2.385 123.674 121.300 -0.018 0.000 2.647 104 W HA 0.681 5.341 4.660 -0.000 0.000 0.353 104 W C -1.031 175.458 176.519 -0.051 0.000 1.080 104 W CA -0.893 56.430 57.345 -0.036 0.000 1.208 104 W CB 0.854 30.281 29.460 -0.055 0.000 1.396 104 W HN 0.557 nan 8.180 nan 0.000 0.573 105 T N 0.036 114.730 114.554 0.234 0.000 2.900 105 T HA 0.688 5.038 4.350 -0.001 0.000 0.303 105 T C -1.874 172.869 174.700 0.071 0.000 1.142 105 T CA -0.753 61.361 62.100 0.023 0.000 1.007 105 T CB 2.217 71.031 68.868 -0.090 0.000 1.156 105 T HN 0.550 nan 8.240 nan 0.000 0.490 106 L N 1.790 122.957 121.223 -0.093 0.000 2.482 106 L HA 0.522 4.862 4.340 -0.001 0.000 0.263 106 L C -1.444 175.211 176.870 -0.359 0.000 0.957 106 L CA -0.445 54.311 54.840 -0.141 0.000 0.836 106 L CB 2.096 44.229 42.059 0.124 0.000 1.324 106 L HN 0.885 nan 8.230 nan 0.000 0.406 107 H N 3.332 122.437 119.070 0.058 0.000 2.638 107 H HA 0.602 5.157 4.556 -0.001 0.000 0.303 107 H C -0.534 174.838 175.328 0.072 0.000 1.034 107 H CA -0.248 55.847 56.048 0.079 0.000 1.225 107 H CB 1.761 31.574 29.762 0.084 0.000 1.394 107 H HN 0.637 nan 8.280 nan 0.000 0.477 108 T N 1.581 116.218 114.554 0.139 0.000 2.618 108 T HA 0.479 4.829 4.350 -0.001 0.000 0.293 108 T C -0.980 173.707 174.700 -0.021 0.000 1.093 108 T CA -0.454 61.712 62.100 0.110 0.000 1.061 108 T CB 1.238 70.177 68.868 0.119 0.000 1.498 108 T HN 0.368 nan 8.240 nan 0.000 0.494 109 V N 0.409 120.274 119.914 -0.082 0.000 2.864 109 V HA 0.753 4.872 4.120 -0.001 0.000 0.314 109 V C -0.338 175.628 176.094 -0.214 0.000 1.073 109 V CA -1.111 61.033 62.300 -0.260 0.000 0.956 109 V CB 1.504 33.044 31.823 -0.472 0.000 1.023 109 V HN 0.948 nan 8.190 nan 0.000 0.435 110 K N 4.707 124.948 120.400 -0.265 0.000 2.412 110 K HA 0.332 4.652 4.320 -0.001 0.000 0.284 110 K C -2.258 174.127 176.600 -0.359 0.000 1.046 110 K CA -1.249 54.805 56.287 -0.387 0.000 0.999 110 K CB 0.589 32.807 32.500 -0.471 0.000 0.941 110 K HN 0.712 nan 8.250 nan 0.000 0.474 111 P HA 0.068 nan 4.420 nan 0.000 0.271 111 P C -0.181 176.940 177.300 -0.298 0.000 1.218 111 P CA -0.316 62.589 63.100 -0.324 0.000 0.780 111 P CB 1.128 32.648 31.700 -0.300 0.000 0.901 112 G N 1.433 110.048 108.800 -0.309 0.000 2.580 112 G HA2 0.387 4.346 3.960 -0.001 0.000 0.278 112 G HA3 0.387 4.346 3.960 -0.001 0.000 0.278 112 G C -0.467 174.312 174.900 -0.202 0.000 1.212 112 G CA -0.627 44.334 45.100 -0.231 0.000 0.939 112 G HN 0.357 nan 8.290 nan 0.000 0.513 113 V N 0.179 120.018 119.914 -0.125 0.000 2.614 113 V HA 0.374 4.494 4.120 -0.001 0.000 0.291 113 V C 0.729 176.787 176.094 -0.061 0.000 1.049 113 V CA -0.298 61.963 62.300 -0.064 0.000 1.038 113 V CB 0.757 32.567 31.823 -0.021 0.000 0.980 113 V HN 0.718 nan 8.190 nan 0.000 0.481 114 V N 2.394 122.303 119.914 -0.008 0.000 2.864 114 V HA 0.743 4.862 4.120 -0.001 0.000 0.314 114 V C -0.443 175.692 176.094 0.067 0.000 1.073 114 V CA -0.999 61.321 62.300 0.033 0.000 0.956 114 V CB 2.269 34.138 31.823 0.077 0.000 1.023 114 V HN 0.733 nan 8.190 nan 0.000 0.435 115 N N 2.722 121.455 118.700 0.056 0.000 2.472 115 N HA 0.428 5.167 4.740 -0.001 0.000 0.289 115 N C -0.407 175.128 175.510 0.043 0.000 1.156 115 N CA -0.433 52.643 53.050 0.043 0.000 0.940 115 N CB 1.314 39.818 38.487 0.027 0.000 1.200 115 N HN 1.035 nan 8.380 nan 0.000 0.511 116 N N -0.585 118.129 118.700 0.023 0.000 2.405 116 N HA 0.250 4.990 4.740 -0.001 0.000 0.269 116 N C 0.769 176.280 175.510 0.003 0.000 1.249 116 N CA -0.376 52.675 53.050 0.003 0.000 0.974 116 N CB -0.038 38.439 38.487 -0.016 0.000 1.204 116 N HN 0.429 nan 8.380 nan 0.000 0.565 117 A N -0.385 122.430 122.820 -0.008 0.000 1.986 117 A HA -0.058 4.261 4.320 -0.001 0.000 0.220 117 A C 2.029 179.613 177.584 0.000 0.000 1.171 117 A CA 2.302 54.337 52.037 -0.004 0.000 0.640 117 A CB -1.447 17.547 19.000 -0.009 0.000 0.811 117 A HN 0.900 nan 8.150 nan 0.000 0.451 118 A N -2.283 120.536 122.820 -0.001 0.000 2.208 118 A HA 0.400 4.720 4.320 -0.001 0.000 0.209 118 A C 1.862 179.448 177.584 0.004 0.000 1.161 118 A CA 1.269 53.306 52.037 0.001 0.000 0.782 118 A CB -0.756 18.243 19.000 -0.001 0.000 0.816 118 A HN 1.923 nan 8.150 nan 0.000 0.477 119 G N -1.800 107.003 108.800 0.006 0.000 2.157 119 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.239 119 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.239 119 G C 0.093 174.999 174.900 0.010 0.000 0.982 119 G CA 0.036 45.141 45.100 0.009 0.000 0.650 119 G HN 0.854 nan 8.290 nan 0.000 0.527 120 V N 2.300 122.219 119.914 0.009 0.000 2.498 120 V HA 0.504 4.624 4.120 -0.001 0.000 0.279 120 V C -1.397 174.708 176.094 0.018 0.000 1.048 120 V CA -1.666 60.640 62.300 0.010 0.000 0.967 120 V CB 1.412 33.239 31.823 0.006 0.000 0.988 120 V HN 0.203 nan 8.190 nan 0.000 0.473 121 P HA 0.260 nan 4.420 nan 0.000 0.276 121 P C -0.679 176.654 177.300 0.053 0.000 1.230 121 P CA -0.174 62.948 63.100 0.036 0.000 0.776 121 P CB 0.695 32.411 31.700 0.027 0.000 0.888 122 M N 1.898 121.549 119.600 0.085 0.000 2.367 122 M HA 0.495 4.975 4.480 -0.001 0.000 0.339 122 M C 0.717 177.135 176.300 0.196 0.000 1.177 122 M CA -0.814 54.563 55.300 0.129 0.000 1.068 122 M CB 1.673 34.346 32.600 0.122 0.000 1.602 122 M HN 0.336 nan 8.290 nan 0.000 0.457 123 A N 2.965 125.948 122.820 0.273 0.000 2.466 123 A HA 0.391 4.711 4.320 -0.001 0.000 0.238 123 A C -2.447 175.338 177.584 0.335 0.000 1.074 123 A CA -1.065 51.158 52.037 0.310 0.000 0.774 123 A CB -0.822 18.419 19.000 0.403 0.000 1.015 123 A HN 0.452 nan 8.150 nan 0.000 0.498 124 P HA 0.140 nan 4.420 nan 0.000 0.262 124 P C -0.581 176.750 177.300 0.052 0.000 1.182 124 P CA 0.974 64.130 63.100 0.094 0.000 0.761 124 P CB 0.257 32.015 31.700 0.096 0.000 0.795 125 H N 1.708 120.663 119.070 -0.192 0.000 3.017 125 H HA 0.541 5.097 4.556 -0.001 0.000 0.346 125 H C -1.400 173.745 175.328 -0.305 0.000 1.286 125 H CA -1.048 54.689 56.048 -0.519 0.000 1.120 125 H CB 0.764 29.945 29.762 -0.969 0.000 1.860 125 H HN 0.153 nan 8.280 nan 0.000 0.542 126 I N 2.045 122.429 120.570 -0.309 0.000 2.406 126 I HA 0.185 4.355 4.170 -0.001 0.000 0.290 126 I C -0.407 175.691 176.117 -0.032 0.000 0.999 126 I CA -0.850 60.351 61.300 -0.164 0.000 1.124 126 I CB 1.658 39.554 38.000 -0.173 0.000 1.289 126 I HN 0.375 nan 8.210 nan 0.000 0.441 127 N N 7.564 126.338 118.700 0.124 0.000 2.444 127 N HA 0.516 5.256 4.740 -0.001 0.000 0.271 127 N C -0.759 174.868 175.510 0.194 0.000 1.069 127 N CA -0.121 53.060 53.050 0.219 0.000 0.965 127 N CB 2.077 40.768 38.487 0.341 0.000 1.092 127 N HN 0.442 nan 8.380 nan 0.000 0.476 128 I N 0.857 121.544 120.570 0.195 0.000 2.509 128 I HA 0.220 4.389 4.170 -0.001 0.000 0.293 128 I C -0.161 176.070 176.117 0.189 0.000 1.020 128 I CA -0.559 60.816 61.300 0.126 0.000 1.088 128 I CB 1.863 39.908 38.000 0.076 0.000 1.267 128 I HN 0.229 nan 8.210 nan 0.000 0.430 129 S N 6.032 121.783 115.700 0.085 0.000 2.478 129 S HA 0.603 5.073 4.470 -0.001 0.000 0.312 129 S C -0.857 173.611 174.600 -0.220 0.000 1.094 129 S CA -0.464 57.699 58.200 -0.062 0.000 1.081 129 S CB 1.695 64.887 63.200 -0.013 0.000 1.007 129 S HN 0.400 nan 8.310 nan 0.000 0.475 130 L N 4.188 125.199 121.223 -0.354 0.000 2.333 130 L HA 0.767 5.107 4.340 -0.001 0.000 0.280 130 L C -1.817 174.809 176.870 -0.407 0.000 1.004 130 L CA -0.213 54.472 54.840 -0.259 0.000 0.820 130 L CB 0.392 42.379 42.059 -0.119 0.000 1.247 130 L HN 0.524 nan 8.230 nan 0.000 0.416 131 F N 4.258 124.230 119.950 0.037 0.000 2.546 131 F HA 0.953 5.479 4.527 -0.001 0.000 0.320 131 F C 0.314 176.159 175.800 0.075 0.000 1.076 131 F CA -0.122 57.929 58.000 0.084 0.000 0.928 131 F CB 2.123 41.235 39.000 0.186 0.000 1.189 131 F HN 0.766 nan 8.300 nan 0.000 0.465 132 A N 1.579 124.528 122.820 0.215 0.000 2.517 132 A HA 0.479 4.799 4.320 -0.001 0.000 0.296 132 A C -1.113 176.507 177.584 0.061 0.000 0.983 132 A CA -1.085 51.026 52.037 0.124 0.000 0.634 132 A CB 0.851 19.915 19.000 0.107 0.000 1.341 132 A HN 0.827 nan 8.150 nan 0.000 0.438 133 R N 0.317 120.835 120.500 0.030 0.000 2.583 133 R HA 0.338 4.678 4.340 -0.001 0.000 0.274 133 R C 1.278 177.580 176.300 0.004 0.000 0.998 133 R CA 2.113 58.209 56.100 -0.008 0.000 1.081 133 R CB -0.042 30.241 30.300 -0.029 0.000 0.940 133 R HN 2.539 nan 8.270 nan 0.000 0.413 134 G N 3.732 112.529 108.800 -0.006 0.000 2.179 134 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.260 134 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.260 134 G C 0.158 175.047 174.900 -0.017 0.000 0.977 134 G CA 0.316 45.411 45.100 -0.008 0.000 0.641 134 G HN 0.589 nan 8.290 nan 0.000 0.533 135 I N 1.649 122.211 120.570 -0.014 0.000 2.371 135 I HA 0.236 4.406 4.170 -0.001 0.000 0.282 135 I C 1.049 177.155 176.117 -0.019 0.000 1.031 135 I CA -0.982 60.295 61.300 -0.040 0.000 1.180 135 I CB 1.053 39.019 38.000 -0.056 0.000 1.336 135 I HN -0.073 nan 8.210 nan 0.000 0.467 136 N N 4.902 123.581 118.700 -0.035 0.000 2.120 136 N HA -0.027 4.713 4.740 -0.001 0.000 0.188 136 N C 0.367 175.873 175.510 -0.007 0.000 1.024 136 N CA 1.431 54.470 53.050 -0.018 0.000 0.852 136 N CB 0.460 38.929 38.487 -0.030 0.000 1.003 136 N HN 0.519 nan 8.380 nan 0.000 0.424 137 I N 1.394 121.929 120.570 -0.059 0.000 2.533 137 I HA 0.091 4.260 4.170 -0.001 0.000 0.290 137 I C -0.274 175.715 176.117 -0.214 0.000 1.056 137 I CA -0.926 60.321 61.300 -0.089 0.000 1.057 137 I CB 1.424 39.342 38.000 -0.137 0.000 1.240 137 I HN 0.159 nan 8.210 nan 0.000 0.423 138 H N 6.595 125.481 119.070 -0.307 0.000 2.929 138 H HA 0.211 4.766 4.556 -0.001 0.000 0.358 138 H C -1.343 173.608 175.328 -0.628 0.000 1.111 138 H CA -0.223 55.448 56.048 -0.628 0.000 1.409 138 H CB 0.427 29.413 29.762 -1.294 0.000 1.373 138 H HN 0.472 nan 8.280 nan 0.000 0.610 139 L N 3.159 124.022 121.223 -0.600 0.000 2.309 139 L HA 0.254 4.594 4.340 -0.001 0.000 0.282 139 L C 0.375 177.057 176.870 -0.313 0.000 1.036 139 L CA -0.627 53.872 54.840 -0.568 0.000 0.806 139 L CB 1.037 42.531 42.059 -0.941 0.000 1.220 139 L HN 0.570 nan 8.230 nan 0.000 0.429 140 H N 1.339 120.445 119.070 0.059 0.000 2.459 140 H HA 0.498 5.053 4.556 -0.001 0.000 0.332 140 H C -0.462 175.182 175.328 0.526 0.000 1.094 140 H CA -0.227 55.998 56.048 0.295 0.000 1.224 140 H CB 2.333 32.298 29.762 0.338 0.000 1.449 140 H HN 0.525 nan 8.280 nan 0.000 0.484 141 T N 2.055 116.989 114.554 0.633 0.000 2.754 141 T HA 0.520 4.870 4.350 -0.001 0.000 0.296 141 T C -0.913 174.088 174.700 0.502 0.000 1.205 141 T CA -0.764 61.670 62.100 0.557 0.000 1.009 141 T CB 1.929 71.004 68.868 0.346 0.000 1.368 141 T HN 0.614 nan 8.240 nan 0.000 0.509 142 R N 0.891 121.658 120.500 0.445 0.000 2.744 142 R HA 0.643 4.983 4.340 -0.001 0.000 0.279 142 R C -1.383 174.860 176.300 -0.095 0.000 0.977 142 R CA -0.815 55.386 56.100 0.167 0.000 0.906 142 R CB 2.111 32.492 30.300 0.135 0.000 1.197 142 R HN 0.509 nan 8.270 nan 0.000 0.463 143 L N 3.171 124.124 121.223 -0.450 0.000 2.305 143 L HA 0.505 4.845 4.340 -0.001 0.000 0.284 143 L C -1.504 174.835 176.870 -0.884 0.000 1.013 143 L CA -0.544 53.757 54.840 -0.898 0.000 0.819 143 L CB 0.607 42.036 42.059 -1.051 0.000 1.227 143 L HN 0.572 nan 8.230 nan 0.000 0.417 144 Y N 3.527 123.432 120.300 -0.659 0.000 2.567 144 Y HA 0.535 5.085 4.550 -0.001 0.000 0.333 144 Y C -0.603 174.865 175.900 -0.719 0.000 1.106 144 Y CA -0.366 57.401 58.100 -0.555 0.000 1.157 144 Y CB 1.712 40.066 38.460 -0.176 0.000 1.277 144 Y HN 0.351 nan 8.280 nan 0.000 0.490 145 F N 1.101 121.051 119.950 0.001 0.000 2.436 145 F HA 0.208 4.734 4.527 -0.000 0.000 0.340 145 F C 1.052 176.902 175.800 0.084 0.000 1.113 145 F CA -1.214 56.728 58.000 -0.096 0.000 1.022 145 F CB 0.982 39.802 39.000 -0.300 0.000 1.128 145 F HN 0.568 nan 8.300 nan 0.000 0.466 146 D N 0.568 121.159 120.400 0.319 0.000 2.263 146 D HA -0.215 4.425 4.640 -0.001 0.000 0.208 146 D C 0.948 177.378 176.300 0.217 0.000 0.971 146 D CA 1.281 55.425 54.000 0.239 0.000 0.867 146 D CB -0.432 40.496 40.800 0.213 0.000 0.929 146 D HN 0.604 nan 8.370 nan 0.000 0.492 147 D N -0.185 120.382 120.400 0.277 0.000 2.328 147 D HA -0.060 4.580 4.640 -0.001 0.000 0.221 147 D C 0.414 176.801 176.300 0.145 0.000 1.072 147 D CA 0.034 54.148 54.000 0.190 0.000 0.850 147 D CB -0.154 40.764 40.800 0.198 0.000 0.922 147 D HN 0.092 nan 8.370 nan 0.000 0.516 148 E N 0.210 120.510 120.200 0.168 0.000 2.736 148 E HA 0.312 4.662 4.350 -0.001 0.000 0.208 148 E C 1.351 178.017 176.600 0.111 0.000 0.996 148 E CA -0.208 56.273 56.400 0.134 0.000 1.104 148 E CB 0.889 30.698 29.700 0.181 0.000 1.111 148 E HN 0.286 nan 8.360 nan 0.000 0.455 149 A N 1.031 123.905 122.820 0.091 0.000 1.896 149 A HA -0.341 3.978 4.320 -0.001 0.000 0.220 149 A C 2.108 179.717 177.584 0.042 0.000 1.206 149 A CA 1.869 53.943 52.037 0.060 0.000 0.647 149 A CB -0.379 18.652 19.000 0.052 0.000 0.828 149 A HN 0.287 nan 8.150 nan 0.000 0.455 150 Q N -0.970 118.853 119.800 0.040 0.000 2.096 150 Q HA -0.127 4.213 4.340 -0.001 0.000 0.204 150 Q C 2.452 178.470 176.000 0.030 0.000 0.982 150 Q CA 1.659 57.479 55.803 0.028 0.000 0.850 150 Q CB -0.412 28.341 28.738 0.024 0.000 0.901 150 Q HN 0.730 nan 8.270 nan 0.000 0.422 151 A N 1.337 124.185 122.820 0.048 0.000 1.872 151 A HA -0.195 4.124 4.320 -0.001 0.000 0.214 151 A C 1.760 179.377 177.584 0.054 0.000 1.187 151 A CA 1.449 53.523 52.037 0.060 0.000 0.614 151 A CB -0.527 18.527 19.000 0.090 0.000 0.826 151 A HN 0.294 nan 8.150 nan 0.000 0.442 152 N N 0.961 119.693 118.700 0.053 0.000 2.094 152 N HA -0.180 4.559 4.740 -0.001 0.000 0.191 152 N C 1.779 177.250 175.510 -0.064 0.000 1.023 152 N CA 1.737 54.770 53.050 -0.029 0.000 0.857 152 N CB -0.698 37.766 38.487 -0.039 0.000 1.013 152 N HN 0.487 nan 8.380 nan 0.000 0.426 153 A N 0.844 123.648 122.820 -0.027 0.000 1.978 153 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 153 A C 1.840 179.409 177.584 -0.025 0.000 1.170 153 A CA 1.382 53.402 52.037 -0.028 0.000 0.636 153 A CB -0.185 18.809 19.000 -0.010 0.000 0.810 153 A HN 0.284 nan 8.150 nan 0.000 0.448 154 K N -1.494 118.899 120.400 -0.012 0.000 2.358 154 K HA 0.140 4.459 4.320 -0.001 0.000 0.197 154 K C 0.009 176.607 176.600 -0.003 0.000 1.025 154 K CA -0.297 55.987 56.287 -0.005 0.000 1.104 154 K CB 0.030 32.534 32.500 0.006 0.000 0.855 154 K HN 0.410 nan 8.250 nan 0.000 0.531 155 C N 3.573 122.865 119.300 -0.013 0.000 2.648 155 C HA 0.104 4.564 4.460 -0.001 0.000 0.415 155 C C -0.939 174.037 174.990 -0.024 0.000 1.366 155 C CA -1.756 57.261 59.018 -0.001 0.000 1.756 155 C CB 0.443 28.177 27.740 -0.009 0.000 2.549 155 C HN 0.322 nan 8.230 nan 0.000 0.597 156 P HA -0.079 nan 4.420 nan 0.000 0.221 156 P C 1.479 178.759 177.300 -0.033 0.000 1.150 156 P CA 1.296 64.384 63.100 -0.020 0.000 0.800 156 P CB 0.008 31.698 31.700 -0.017 0.000 0.787 157 V N -0.199 119.686 119.914 -0.049 0.000 2.346 157 V HA -0.151 3.969 4.120 -0.001 0.000 0.244 157 V C 2.544 178.622 176.094 -0.026 0.000 1.037 157 V CA 1.176 63.430 62.300 -0.076 0.000 1.029 157 V CB -1.244 30.475 31.823 -0.174 0.000 0.663 157 V HN -0.004 nan 8.190 nan 0.000 0.454 158 L N 0.835 122.017 121.223 -0.069 0.000 2.131 158 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 158 L C 2.134 178.974 176.870 -0.050 0.000 1.092 158 L CA 1.730 56.499 54.840 -0.118 0.000 0.759 158 L CB -1.087 40.763 42.059 -0.348 0.000 0.903 158 L HN 0.340 nan 8.230 nan 0.000 0.435 159 N N -0.831 117.845 118.700 -0.041 0.000 2.396 159 N HA -0.072 4.668 4.740 -0.001 0.000 0.180 159 N C 1.776 177.288 175.510 0.004 0.000 1.028 159 N CA 0.752 53.790 53.050 -0.021 0.000 0.893 159 N CB -0.071 38.404 38.487 -0.022 0.000 0.967 159 N HN 0.372 nan 8.380 nan 0.000 0.440 160 L N 0.550 121.787 121.223 0.024 0.000 2.376 160 L HA 0.073 4.412 4.340 -0.001 0.000 0.219 160 L C 0.497 177.405 176.870 0.063 0.000 1.133 160 L CA 0.318 55.186 54.840 0.047 0.000 0.816 160 L CB -0.129 41.968 42.059 0.062 0.000 0.933 160 L HN 0.004 nan 8.230 nan 0.000 0.449 161 I N 0.296 120.905 120.570 0.064 0.000 2.421 161 I HA -0.053 4.117 4.170 -0.001 0.000 0.291 161 I C 1.466 177.592 176.117 0.015 0.000 1.089 161 I CA 0.121 61.448 61.300 0.046 0.000 1.354 161 I CB 0.849 38.870 38.000 0.035 0.000 1.413 161 I HN 0.147 nan 8.210 nan 0.000 0.513 162 E N 4.152 124.359 120.200 0.013 0.000 2.033 162 E HA -0.194 4.155 4.350 -0.001 0.000 0.199 162 E C 0.392 176.989 176.600 -0.005 0.000 1.011 162 E CA 1.206 57.609 56.400 0.004 0.000 0.815 162 E CB 0.223 29.926 29.700 0.005 0.000 0.755 162 E HN 0.546 nan 8.360 nan 0.000 0.451 163 Q N -0.000 119.794 119.800 -0.010 0.000 2.296 163 Q HA 0.101 4.441 4.340 -0.001 0.000 0.257 163 Q C -1.923 174.064 176.000 -0.021 0.000 0.942 163 Q CA -1.731 54.063 55.803 -0.016 0.000 0.939 163 Q CB 1.186 29.913 28.738 -0.018 0.000 1.198 163 Q HN 0.106 nan 8.270 nan 0.000 0.429 164 P HA -0.180 nan 4.420 nan 0.000 0.218 164 P C 0.683 177.967 177.300 -0.026 0.000 1.148 164 P CA 1.306 64.392 63.100 -0.024 0.000 0.822 164 P CB 0.503 32.192 31.700 -0.019 0.000 0.784 165 Q N -0.742 119.043 119.800 -0.025 0.000 2.224 165 Q HA -0.063 4.277 4.340 -0.001 0.000 0.203 165 Q C 2.104 178.084 176.000 -0.035 0.000 0.970 165 Q CA 1.184 56.971 55.803 -0.027 0.000 0.865 165 Q CB -0.606 28.117 28.738 -0.025 0.000 0.922 165 Q HN 0.302 nan 8.270 nan 0.000 0.445 166 R N 0.022 120.498 120.500 -0.040 0.000 2.193 166 R HA 0.087 4.427 4.340 -0.001 0.000 0.213 166 R C 1.989 178.254 176.300 -0.058 0.000 1.055 166 R CA 0.528 56.594 56.100 -0.057 0.000 0.995 166 R CB 0.015 30.277 30.300 -0.064 0.000 0.893 166 R HN 0.224 nan 8.270 nan 0.000 0.459 167 R N 0.952 121.425 120.500 -0.046 0.000 2.092 167 R HA -0.100 4.239 4.340 -0.001 0.000 0.231 167 R C 1.868 178.146 176.300 -0.037 0.000 1.119 167 R CA 1.183 57.252 56.100 -0.051 0.000 0.970 167 R CB -0.103 30.157 30.300 -0.066 0.000 0.864 167 R HN 0.301 nan 8.270 nan 0.000 0.440 168 E N 0.007 120.193 120.200 -0.024 0.000 2.219 168 E HA -0.189 4.161 4.350 -0.001 0.000 0.198 168 E C 1.838 178.456 176.600 0.030 0.000 0.998 168 E CA 1.727 58.128 56.400 0.002 0.000 0.818 168 E CB -0.126 29.572 29.700 -0.002 0.000 0.741 168 E HN 0.462 nan 8.360 nan 0.000 0.477 169 T N -1.170 113.389 114.554 0.008 0.000 3.051 169 T HA -0.071 4.279 4.350 -0.001 0.000 0.269 169 T C 1.563 176.347 174.700 0.139 0.000 1.127 169 T CA 0.648 62.754 62.100 0.009 0.000 1.107 169 T CB -0.086 68.733 68.868 -0.081 0.000 0.898 169 T HN 0.106 nan 8.240 nan 0.000 0.517 170 L N -0.269 121.069 121.223 0.193 0.000 2.640 170 L HA 0.483 4.822 4.340 -0.001 0.000 0.230 170 L C 0.236 177.285 176.870 0.299 0.000 1.123 170 L CA -0.247 54.802 54.840 0.349 0.000 0.900 170 L CB 0.097 42.317 42.059 0.268 0.000 1.146 170 L HN 0.237 nan 8.230 nan 0.000 0.484 171 I N 1.075 121.788 120.570 0.238 0.000 2.312 171 I HA 0.259 4.429 4.170 -0.001 0.000 0.291 171 I C 0.709 176.971 176.117 0.241 0.000 1.031 171 I CA -0.195 61.208 61.300 0.171 0.000 1.293 171 I CB 1.322 39.389 38.000 0.111 0.000 1.403 171 I HN -0.029 nan 8.210 nan 0.000 0.484 172 A N 5.378 128.294 122.820 0.159 0.000 2.401 172 A HA 0.621 4.941 4.320 -0.001 0.000 0.259 172 A C 0.368 178.152 177.584 0.333 0.000 1.103 172 A CA -0.523 51.677 52.037 0.270 0.000 0.789 172 A CB 0.208 19.256 19.000 0.080 0.000 1.035 172 A HN 0.711 nan 8.150 nan 0.000 0.491 173 K N 2.851 123.437 120.400 0.310 0.000 2.267 173 K HA 0.425 4.745 4.320 -0.001 0.000 0.282 173 K C 0.241 176.974 176.600 0.222 0.000 1.078 173 K CA -0.469 55.962 56.287 0.240 0.000 0.903 173 K CB 0.299 32.885 32.500 0.142 0.000 1.111 173 K HN 0.937 nan 8.250 nan 0.000 0.475 174 R N 1.064 121.672 120.500 0.180 0.000 2.679 174 R HA 0.424 4.764 4.340 -0.001 0.000 0.268 174 R C 0.325 176.543 176.300 -0.137 0.000 1.044 174 R CA 0.896 56.882 56.100 -0.191 0.000 1.105 174 R CB -0.029 30.136 30.300 -0.225 0.000 0.989 174 R HN 1.073 nan 8.270 nan 0.000 0.447 175 C N -0.181 118.988 119.300 -0.218 0.000 3.255 175 C HA 0.636 5.096 4.460 -0.001 0.000 0.370 175 C C -1.310 173.596 174.990 -0.140 0.000 1.823 175 C CA -0.936 58.008 59.018 -0.123 0.000 1.131 175 C CB 1.149 28.851 27.740 -0.063 0.000 2.141 175 C HN 0.926 nan 8.230 nan 0.000 0.419 176 E N -0.205 119.945 120.200 -0.083 0.000 2.304 176 E HA 0.672 5.022 4.350 -0.001 0.000 0.277 176 E C -1.982 174.596 176.600 -0.036 0.000 0.898 176 E CA -0.375 55.987 56.400 -0.064 0.000 0.764 176 E CB 2.365 32.033 29.700 -0.053 0.000 1.216 176 E HN 0.674 nan 8.360 nan 0.000 0.419 177 V N 4.490 124.390 119.914 -0.023 0.000 2.487 177 V HA 0.231 4.351 4.120 -0.001 0.000 0.298 177 V C -0.504 175.594 176.094 0.007 0.000 1.028 177 V CA -0.549 61.748 62.300 -0.006 0.000 0.860 177 V CB 1.773 33.595 31.823 -0.003 0.000 0.991 177 V HN 0.949 nan 8.190 nan 0.000 0.427 178 D N 4.134 124.538 120.400 0.006 0.000 2.751 178 D HA -0.212 4.428 4.640 -0.001 0.000 0.233 178 D C 1.258 177.561 176.300 0.005 0.000 1.149 178 D CA 1.331 55.337 54.000 0.010 0.000 0.682 178 D CB -0.945 39.867 40.800 0.021 0.000 1.068 178 D HN 1.444 nan 8.370 nan 0.000 0.429 179 G N 0.076 108.874 108.800 -0.003 0.000 2.155 179 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.257 179 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.257 179 G C 0.250 175.146 174.900 -0.007 0.000 0.983 179 G CA 0.990 46.086 45.100 -0.008 0.000 0.676 179 G HN 0.613 nan 8.290 nan 0.000 0.528 180 K N 0.589 120.989 120.400 -0.001 0.000 2.156 180 K HA 0.544 4.863 4.320 -0.001 0.000 0.254 180 K C 0.237 176.828 176.600 -0.015 0.000 0.950 180 K CA -0.369 55.923 56.287 0.009 0.000 0.849 180 K CB 0.798 33.323 32.500 0.041 0.000 1.100 180 K HN 0.033 nan 8.250 nan 0.000 0.434 181 T N 2.013 116.553 114.554 -0.022 0.000 2.817 181 T HA 0.274 4.623 4.350 -0.001 0.000 0.295 181 T C -0.287 174.363 174.700 -0.083 0.000 0.958 181 T CA -0.296 61.750 62.100 -0.090 0.000 1.157 181 T CB 0.751 69.558 68.868 -0.101 0.000 0.898 181 T HN 0.580 nan 8.240 nan 0.000 0.536 182 A N 3.462 126.184 122.820 -0.164 0.000 2.413 182 A HA 0.779 5.098 4.320 -0.001 0.000 0.307 182 A C -1.524 175.941 177.584 -0.198 0.000 1.087 182 A CA -0.889 51.094 52.037 -0.090 0.000 0.750 182 A CB 1.185 20.154 19.000 -0.052 0.000 1.296 182 A HN 0.783 nan 8.150 nan 0.000 0.423 183 Y N 0.326 120.665 120.300 0.064 0.000 2.346 183 Y HA 0.550 5.100 4.550 -0.000 0.000 0.332 183 Y C 0.302 176.238 175.900 0.060 0.000 0.985 183 Y CA -0.442 57.722 58.100 0.107 0.000 1.112 183 Y CB 1.878 40.462 38.460 0.208 0.000 1.170 183 Y HN 0.772 nan 8.280 nan 0.000 0.447 184 R N 3.498 124.122 120.500 0.207 0.000 2.265 184 R HA 0.473 4.813 4.340 -0.001 0.000 0.319 184 R C -1.872 174.572 176.300 0.240 0.000 1.006 184 R CA -0.460 55.707 56.100 0.111 0.000 0.880 184 R CB 0.488 30.814 30.300 0.044 0.000 1.077 184 R HN 0.644 nan 8.270 nan 0.000 0.454 185 F N 4.751 124.711 119.950 0.017 0.000 2.646 185 F HA 0.324 4.850 4.527 -0.001 0.000 0.364 185 F C -1.193 174.708 175.800 0.168 0.000 1.137 185 F CA -1.051 57.019 58.000 0.116 0.000 1.085 185 F CB 0.886 40.001 39.000 0.191 0.000 1.331 185 F HN 0.506 nan 8.300 nan 0.000 0.472 186 D N 5.773 126.018 120.400 -0.258 0.000 2.255 186 D HA 0.400 5.039 4.640 -0.001 0.000 0.249 186 D C -0.089 175.989 176.300 -0.371 0.000 1.078 186 D CA 0.291 54.203 54.000 -0.147 0.000 0.896 186 D CB 1.993 42.823 40.800 0.050 0.000 1.194 186 D HN 0.403 nan 8.370 nan 0.000 0.429 187 I N 2.322 122.830 120.570 -0.103 0.000 2.362 187 I HA 0.285 4.455 4.170 -0.001 0.000 0.289 187 I C 0.229 176.418 176.117 0.121 0.000 0.994 187 I CA -0.683 60.578 61.300 -0.065 0.000 1.158 187 I CB 1.113 39.153 38.000 0.065 0.000 1.315 187 I HN -0.034 nan 8.210 nan 0.000 0.451 188 R N 6.730 127.269 120.500 0.066 0.000 2.275 188 R HA 0.447 4.787 4.340 -0.001 0.000 0.326 188 R C 0.668 177.068 176.300 0.167 0.000 0.973 188 R CA -0.519 55.657 56.100 0.126 0.000 0.854 188 R CB 1.535 31.849 30.300 0.023 0.000 1.156 188 R HN 0.689 nan 8.270 nan 0.000 0.487 189 I N 0.776 121.484 120.570 0.229 0.000 2.286 189 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 189 I C 1.004 177.249 176.117 0.213 0.000 1.115 189 I CA 1.484 62.952 61.300 0.280 0.000 1.392 189 I CB 0.072 38.145 38.000 0.121 0.000 1.065 189 I HN 0.520 nan 8.210 nan 0.000 0.418 190 Q N -0.246 119.626 119.800 0.121 0.000 2.340 190 Q HA 0.473 4.812 4.340 -0.001 0.000 0.276 190 Q C -0.374 175.644 176.000 0.031 0.000 1.048 190 Q CA 0.128 55.973 55.803 0.070 0.000 0.832 190 Q CB 2.294 31.059 28.738 0.045 0.000 1.373 190 Q HN 0.313 nan 8.270 nan 0.000 0.409 191 G N 2.305 111.114 108.800 0.013 0.000 2.508 191 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.220 191 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.220 191 G C -0.697 174.188 174.900 -0.025 0.000 1.287 191 G CA -0.131 44.963 45.100 -0.011 0.000 0.916 191 G HN 0.823 nan 8.290 nan 0.000 0.574 192 E N 1.374 121.551 120.200 -0.039 0.000 2.606 192 E HA 0.359 4.708 4.350 -0.001 0.000 0.248 192 E C 1.360 177.923 176.600 -0.063 0.000 1.005 192 E CA 1.141 57.511 56.400 -0.050 0.000 0.946 192 E CB -0.650 29.015 29.700 -0.058 0.000 0.928 192 E HN 2.493 nan 8.360 nan 0.000 0.494 193 G N 3.818 112.582 108.800 -0.060 0.000 2.143 193 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.248 193 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.248 193 G C 0.095 174.948 174.900 -0.078 0.000 0.991 193 G CA 0.356 45.414 45.100 -0.071 0.000 0.689 193 G HN 0.727 nan 8.290 nan 0.000 0.522 194 E N 1.060 121.223 120.200 -0.061 0.000 2.608 194 E HA 0.221 4.570 4.350 -0.001 0.000 0.259 194 E C 0.671 177.178 176.600 -0.155 0.000 0.951 194 E CA 0.640 57.006 56.400 -0.057 0.000 0.945 194 E CB 0.216 29.907 29.700 -0.016 0.000 0.916 194 E HN 0.274 nan 8.360 nan 0.000 0.477 195 T N 3.393 117.791 114.554 -0.261 0.000 2.919 195 T HA 0.095 4.444 4.350 -0.001 0.000 0.302 195 T C -0.084 174.139 174.700 -0.796 0.000 1.031 195 T CA -0.740 61.073 62.100 -0.479 0.000 1.127 195 T CB 0.989 69.510 68.868 -0.578 0.000 0.952 195 T HN 0.274 nan 8.240 nan 0.000 0.540 196 V N 4.181 123.734 119.914 -0.602 0.000 2.529 196 V HA 0.166 4.285 4.120 -0.001 0.000 0.292 196 V C -0.236 175.288 176.094 -0.949 0.000 1.028 196 V CA 0.327 62.249 62.300 -0.630 0.000 1.074 196 V CB -0.668 30.863 31.823 -0.486 0.000 0.958 196 V HN 0.614 nan 8.190 nan 0.000 0.481 197 F N 4.535 124.252 119.950 -0.388 0.000 2.522 197 F HA 0.727 5.253 4.527 -0.000 0.000 0.324 197 F C -0.152 175.427 175.800 -0.368 0.000 1.077 197 F CA -0.890 56.930 58.000 -0.300 0.000 0.944 197 F CB 1.545 40.470 39.000 -0.124 0.000 1.175 197 F HN 0.254 nan 8.300 nan 0.000 0.468 198 F N 0.443 120.583 119.950 0.318 0.000 2.541 198 F HA 0.483 5.009 4.527 -0.001 0.000 0.331 198 F C -0.322 175.551 175.800 0.122 0.000 1.057 198 F CA -1.003 57.136 58.000 0.232 0.000 0.975 198 F CB 1.331 40.525 39.000 0.324 0.000 1.246 198 F HN 0.252 nan 8.300 nan 0.000 0.484 199 D N 0.927 121.506 120.400 0.298 0.000 2.649 199 D HA 0.568 5.207 4.640 -0.001 0.000 0.249 199 D C -1.241 175.091 176.300 0.053 0.000 1.112 199 D CA -0.188 53.821 54.000 0.015 0.000 0.850 199 D CB 1.197 42.009 40.800 0.020 0.000 1.399 199 D HN 0.269 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.927 119.950 -0.038 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.956 58.000 -0.074 0.000 1.383 200 F CB 0.000 38.924 39.000 -0.127 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574