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 3pci_1_B 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 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.324 121.896 120.570 0.003 0.000 2.416 2 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 2 I C 0.304 176.423 176.117 0.003 0.000 1.051 2 I CA -0.065 61.236 61.300 0.003 0.000 1.375 2 I CB 0.259 38.261 38.000 0.003 0.000 1.407 2 I HN 0.262 nan 8.210 nan 0.000 0.516 3 E N 5.863 126.064 120.200 0.002 0.000 2.187 3 E HA 0.466 4.815 4.350 -0.000 0.000 0.268 3 E C -0.579 176.023 176.600 0.002 0.000 0.896 3 E CA -0.902 55.500 56.400 0.002 0.000 0.766 3 E CB 2.725 32.426 29.700 0.002 0.000 1.142 3 E HN 0.214 nan 8.360 nan 0.000 0.408 4 L N 1.392 122.617 121.223 0.003 0.000 2.635 4 L HA 0.408 4.748 4.340 -0.000 0.000 0.250 4 L C 0.364 177.236 176.870 0.002 0.000 1.117 4 L CA -0.739 54.103 54.840 0.003 0.000 0.834 4 L CB 0.221 42.283 42.059 0.004 0.000 1.544 4 L HN 0.448 nan 8.230 nan 0.000 0.511 5 L N 1.586 122.810 121.223 0.002 0.000 2.439 5 L HA 0.230 4.570 4.340 -0.000 0.000 0.269 5 L C -1.861 175.010 176.870 0.003 0.000 1.179 5 L CA -1.606 53.235 54.840 0.002 0.000 0.828 5 L CB -0.074 41.986 42.059 0.001 0.000 1.106 5 L HN 0.472 nan 8.230 nan 0.000 0.467 6 P HA 0.129 nan 4.420 nan 0.000 0.279 6 P C -0.684 176.618 177.300 0.005 0.000 1.239 6 P CA -0.557 62.545 63.100 0.003 0.000 0.789 6 P CB 0.669 32.370 31.700 0.002 0.000 0.933 7 E N 1.364 121.568 120.200 0.007 0.000 2.383 7 E HA 0.089 4.439 4.350 -0.000 0.000 0.264 7 E C -0.540 176.066 176.600 0.010 0.000 1.050 7 E CA -0.347 56.059 56.400 0.011 0.000 0.896 7 E CB 0.386 30.095 29.700 0.016 0.000 0.982 7 E HN 0.337 nan 8.360 nan 0.000 0.424 8 T N 5.805 120.366 114.554 0.011 0.000 2.902 8 T HA 0.117 4.467 4.350 -0.000 0.000 0.301 8 T C -2.168 172.541 174.700 0.016 0.000 1.012 8 T CA -0.920 61.186 62.100 0.010 0.000 1.151 8 T CB 0.422 69.295 68.868 0.008 0.000 0.946 8 T HN 0.426 nan 8.240 nan 0.000 0.542 9 P HA 0.201 nan 4.420 nan 0.000 0.271 9 P C -0.134 177.180 177.300 0.024 0.000 1.216 9 P CA -0.366 62.742 63.100 0.014 0.000 0.776 9 P CB 0.514 32.218 31.700 0.007 0.000 0.881 10 S N 2.046 117.766 115.700 0.033 0.000 2.585 10 S HA 0.195 4.665 4.470 -0.000 0.000 0.273 10 S C -0.395 174.228 174.600 0.038 0.000 1.339 10 S CA -0.282 57.952 58.200 0.056 0.000 1.028 10 S CB -0.097 63.146 63.200 0.071 0.000 0.906 10 S HN 0.315 nan 8.310 nan 0.000 0.528 11 Q N 1.195 121.024 119.800 0.048 0.000 2.416 11 Q HA 0.275 4.615 4.340 -0.000 0.000 0.281 11 Q C -0.438 175.591 176.000 0.047 0.000 1.067 11 Q CA -0.618 55.203 55.803 0.030 0.000 0.809 11 Q CB 1.646 30.393 28.738 0.014 0.000 1.418 11 Q HN 0.774 nan 8.270 nan 0.000 0.411 12 T N -0.177 114.395 114.554 0.030 0.000 2.903 12 T HA 0.217 4.566 4.350 -0.000 0.000 0.314 12 T C 1.157 175.875 174.700 0.031 0.000 1.078 12 T CA 0.738 62.862 62.100 0.039 0.000 1.114 12 T CB 0.576 69.449 68.868 0.008 0.000 0.987 12 T HN 0.628 nan 8.240 nan 0.000 0.548 13 A N 3.321 126.170 122.820 0.050 0.000 2.014 13 A HA 0.464 4.784 4.320 -0.000 0.000 0.218 13 A C 1.485 179.035 177.584 -0.056 0.000 1.163 13 A CA 1.084 53.109 52.037 -0.019 0.000 0.652 13 A CB -1.440 17.545 19.000 -0.024 0.000 0.808 13 A HN 2.000 nan 8.150 nan 0.000 0.449 14 G N -1.405 107.365 108.800 -0.049 0.000 2.829 14 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.628 14 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.628 14 G C -1.299 173.503 174.900 -0.162 0.000 1.412 14 G CA -0.142 44.895 45.100 -0.105 0.000 0.864 14 G HN 0.230 nan 8.290 nan 0.000 0.544 15 P HA 0.020 nan 4.420 nan 0.000 0.229 15 P C 0.685 177.786 177.300 -0.331 0.000 1.160 15 P CA 1.341 64.212 63.100 -0.382 0.000 0.777 15 P CB 0.023 31.377 31.700 -0.576 0.000 0.814 16 Y N -1.051 119.251 120.300 0.003 0.000 2.532 16 Y HA 0.136 4.686 4.550 -0.001 0.000 0.283 16 Y C 2.273 178.128 175.900 -0.076 0.000 1.181 16 Y CA -0.976 57.132 58.100 0.014 0.000 1.256 16 Y CB -1.264 37.194 38.460 -0.002 0.000 1.112 16 Y HN -0.220 nan 8.280 nan 0.000 0.521 17 V N 0.318 120.154 119.914 -0.130 0.000 2.439 17 V HA -0.372 3.748 4.120 -0.000 0.000 0.253 17 V C 1.816 177.690 176.094 -0.368 0.000 1.074 17 V CA 2.401 64.505 62.300 -0.325 0.000 1.076 17 V CB -0.254 31.298 31.823 -0.451 0.000 0.664 17 V HN 0.542 nan 8.190 nan 0.000 0.461 18 H N 0.450 119.547 119.070 0.045 0.000 2.387 18 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 18 H C 2.222 177.555 175.328 0.008 0.000 1.090 18 H CA 2.075 58.161 56.048 0.064 0.000 1.332 18 H CB -0.463 29.422 29.762 0.205 0.000 1.386 18 H HN 0.648 nan 8.280 nan 0.000 0.516 19 I N -1.063 119.574 120.570 0.112 0.000 2.454 19 I HA -0.056 4.114 4.170 -0.000 0.000 0.254 19 I C 2.154 178.256 176.117 -0.025 0.000 1.156 19 I CA 1.759 63.083 61.300 0.041 0.000 1.433 19 I CB -0.343 37.675 38.000 0.029 0.000 1.082 19 I HN 0.238 nan 8.210 nan 0.000 0.432 20 G N 1.709 110.465 108.800 -0.073 0.000 2.437 20 G HA2 0.160 4.120 3.960 -0.000 0.000 0.212 20 G HA3 0.160 4.120 3.960 -0.000 0.000 0.212 20 G C 1.465 176.278 174.900 -0.145 0.000 1.174 20 G CA 0.212 45.241 45.100 -0.118 0.000 0.811 20 G HN 0.406 nan 8.290 nan 0.000 0.537 21 L N -0.078 121.010 121.223 -0.225 0.000 2.906 21 L HA 0.547 4.887 4.340 -0.000 0.000 0.255 21 L C 0.727 177.613 176.870 0.027 0.000 1.166 21 L CA 0.120 54.840 54.840 -0.199 0.000 0.977 21 L CB 0.937 42.598 42.059 -0.663 0.000 1.313 21 L HN 0.238 nan 8.230 nan 0.000 0.549 22 A N -0.282 122.544 122.820 0.010 0.000 3.464 22 A HA 0.359 4.679 4.320 -0.000 0.000 0.243 22 A C 0.534 178.049 177.584 -0.116 0.000 1.100 22 A CA -0.340 51.677 52.037 -0.035 0.000 0.957 22 A CB -0.016 19.205 19.000 0.369 0.000 1.340 22 A HN 0.067 nan 8.150 nan 0.000 0.645 23 L N 0.383 121.518 121.223 -0.146 0.000 2.010 23 L HA -0.256 4.084 4.340 -0.000 0.000 0.219 23 L C 2.381 179.171 176.870 -0.133 0.000 1.077 23 L CA 2.675 57.449 54.840 -0.109 0.000 0.773 23 L CB -0.733 41.267 42.059 -0.098 0.000 0.892 23 L HN 0.783 nan 8.230 nan 0.000 0.436 24 E N -0.886 119.165 120.200 -0.249 0.000 2.048 24 E HA -0.342 4.008 4.350 -0.000 0.000 0.202 24 E C 2.224 178.729 176.600 -0.157 0.000 1.021 24 E CA 1.607 57.874 56.400 -0.221 0.000 0.825 24 E CB -0.251 29.238 29.700 -0.351 0.000 0.756 24 E HN 0.499 nan 8.360 nan 0.000 0.454 25 A N 0.898 123.592 122.820 -0.210 0.000 1.917 25 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 25 A C 2.364 179.915 177.584 -0.054 0.000 1.182 25 A CA 2.184 54.101 52.037 -0.200 0.000 0.633 25 A CB -0.913 17.931 19.000 -0.260 0.000 0.819 25 A HN 0.418 nan 8.150 nan 0.000 0.448 26 A N -1.805 121.052 122.820 0.062 0.000 2.024 26 A HA 0.287 4.607 4.320 -0.000 0.000 0.220 26 A C 2.021 179.672 177.584 0.112 0.000 1.164 26 A CA 1.708 53.847 52.037 0.169 0.000 0.643 26 A CB -1.098 17.976 19.000 0.124 0.000 0.806 26 A HN 2.149 nan 8.150 nan 0.000 0.451 27 G N -1.298 107.526 108.800 0.040 0.000 2.165 27 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 27 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 27 G C -0.408 174.494 174.900 0.003 0.000 1.035 27 G CA 0.116 45.229 45.100 0.022 0.000 0.744 27 G HN 0.511 nan 8.290 nan 0.000 0.501 28 N N 0.456 119.149 118.700 -0.012 0.000 2.362 28 N HA 0.665 5.405 4.740 -0.000 0.000 0.299 28 N C -2.470 173.019 175.510 -0.035 0.000 1.170 28 N CA -1.644 51.394 53.050 -0.020 0.000 0.825 28 N CB 1.716 40.192 38.487 -0.017 0.000 1.299 28 N HN 0.054 nan 8.380 nan 0.000 0.502 29 P HA 0.051 nan 4.420 nan 0.000 0.268 29 P C -0.038 177.238 177.300 -0.039 0.000 1.205 29 P CA -0.017 63.065 63.100 -0.031 0.000 0.771 29 P CB 0.104 31.791 31.700 -0.022 0.000 0.858 30 T N 0.994 115.521 114.554 -0.044 0.000 2.897 30 T HA 0.544 4.894 4.350 -0.000 0.000 0.278 30 T C 0.447 175.132 174.700 -0.025 0.000 0.981 30 T CA -0.816 61.255 62.100 -0.048 0.000 0.973 30 T CB 1.194 70.022 68.868 -0.067 0.000 1.092 30 T HN 0.263 nan 8.240 nan 0.000 0.543 31 R N -0.062 120.428 120.500 -0.017 0.000 2.608 31 R HA 0.365 4.704 4.340 -0.000 0.000 0.255 31 R C 0.972 177.278 176.300 0.010 0.000 1.086 31 R CA -0.873 55.226 56.100 -0.003 0.000 1.125 31 R CB 0.361 30.662 30.300 0.001 0.000 1.193 31 R HN 0.638 nan 8.270 nan 0.000 0.553 32 D N 1.006 121.416 120.400 0.016 0.000 2.106 32 D HA -0.163 4.477 4.640 -0.000 0.000 0.191 32 D C -0.034 176.291 176.300 0.043 0.000 0.997 32 D CA 1.762 55.777 54.000 0.026 0.000 0.834 32 D CB 0.240 41.055 40.800 0.025 0.000 0.956 32 D HN 0.359 nan 8.370 nan 0.000 0.448 33 Q N 0.432 120.263 119.800 0.053 0.000 2.331 33 Q HA 0.340 4.680 4.340 -0.000 0.000 0.267 33 Q C -0.616 175.441 176.000 0.095 0.000 1.006 33 Q CA -0.499 55.356 55.803 0.087 0.000 0.818 33 Q CB 2.278 31.076 28.738 0.099 0.000 1.276 33 Q HN -0.003 nan 8.270 nan 0.000 0.450 34 E N 2.302 122.580 120.200 0.130 0.000 2.317 34 E HA 0.443 4.793 4.350 -0.000 0.000 0.270 34 E C -0.837 175.913 176.600 0.250 0.000 0.885 34 E CA -0.767 55.718 56.400 0.142 0.000 0.760 34 E CB 2.358 32.110 29.700 0.087 0.000 1.227 34 E HN 0.531 nan 8.360 nan 0.000 0.434 35 I N 2.030 122.750 120.570 0.250 0.000 2.297 35 I HA 0.308 4.477 4.170 -0.000 0.000 0.291 35 I C 0.192 176.598 176.117 0.483 0.000 1.033 35 I CA -0.325 61.158 61.300 0.306 0.000 1.253 35 I CB 0.798 38.878 38.000 0.135 0.000 1.396 35 I HN 0.260 nan 8.210 nan 0.000 0.476 36 W N 5.689 127.077 121.300 0.146 0.000 3.878 36 W HA 0.186 4.846 4.660 -0.001 0.000 0.372 36 W C 0.457 177.019 176.519 0.072 0.000 1.166 36 W CA -0.543 56.863 57.345 0.101 0.000 0.923 36 W CB 1.284 30.808 29.460 0.108 0.000 1.827 36 W HN 0.533 nan 8.180 nan 0.000 0.625 37 N N 1.594 119.892 118.700 -0.670 0.000 2.383 37 N HA 0.006 4.746 4.740 -0.000 0.000 0.192 37 N C -0.207 175.256 175.510 -0.079 0.000 1.141 37 N CA 0.210 52.965 53.050 -0.491 0.000 0.851 37 N CB -0.177 37.881 38.487 -0.715 0.000 0.976 37 N HN 0.117 nan 8.380 nan 0.000 0.465 38 R N 0.373 120.901 120.500 0.046 0.000 2.471 38 R HA 0.318 4.657 4.340 -0.000 0.000 0.292 38 R C 0.361 176.691 176.300 0.049 0.000 1.192 38 R CA -0.393 55.778 56.100 0.118 0.000 1.257 38 R CB 0.158 30.529 30.300 0.119 0.000 1.130 38 R HN 0.008 nan 8.270 nan 0.000 0.558 39 L N 1.273 122.494 121.223 -0.004 0.000 2.156 39 L HA 0.208 4.548 4.340 -0.000 0.000 0.208 39 L C 0.770 177.544 176.870 -0.160 0.000 1.095 39 L CA 1.174 55.913 54.840 -0.170 0.000 0.770 39 L CB -0.184 41.721 42.059 -0.256 0.000 0.914 39 L HN 0.495 nan 8.230 nan 0.000 0.439 40 A N -0.865 121.994 122.820 0.065 0.000 2.365 40 A HA 0.592 4.912 4.320 -0.000 0.000 0.318 40 A C -0.347 177.339 177.584 0.171 0.000 1.091 40 A CA -0.682 51.461 52.037 0.177 0.000 0.763 40 A CB 0.859 19.963 19.000 0.173 0.000 1.248 40 A HN 0.032 nan 8.150 nan 0.000 0.442 41 K N 2.459 122.964 120.400 0.174 0.000 2.143 41 K HA 0.335 4.654 4.320 -0.000 0.000 0.272 41 K C -1.906 174.830 176.600 0.226 0.000 1.001 41 K CA -1.798 54.577 56.287 0.146 0.000 0.915 41 K CB 1.182 33.738 32.500 0.094 0.000 1.047 41 K HN 0.287 nan 8.250 nan 0.000 0.458 42 P HA -0.259 nan 4.420 nan 0.000 0.219 42 P C 0.321 177.621 177.300 -0.001 0.000 1.153 42 P CA 1.531 64.647 63.100 0.026 0.000 0.865 42 P CB 0.076 31.762 31.700 -0.024 0.000 0.788 43 D N -1.644 118.794 120.400 0.063 0.000 2.325 43 D HA 0.120 4.760 4.640 -0.000 0.000 0.234 43 D C 0.229 176.593 176.300 0.107 0.000 1.122 43 D CA -0.231 53.800 54.000 0.051 0.000 0.850 43 D CB -0.578 40.239 40.800 0.028 0.000 0.921 43 D HN 0.032 nan 8.370 nan 0.000 0.513 44 A N 2.005 124.956 122.820 0.219 0.000 2.328 44 A HA 0.477 4.797 4.320 -0.000 0.000 0.284 44 A C -2.131 175.570 177.584 0.194 0.000 1.160 44 A CA -1.240 50.908 52.037 0.186 0.000 0.818 44 A CB 0.368 19.481 19.000 0.188 0.000 1.087 44 A HN 0.078 nan 8.150 nan 0.000 0.504 45 P HA 0.387 nan 4.420 nan 0.000 0.269 45 P C 0.522 177.776 177.300 -0.075 0.000 1.217 45 P CA 1.247 64.343 63.100 -0.007 0.000 0.783 45 P CB 0.587 32.250 31.700 -0.063 0.000 0.898 46 G N 0.408 109.172 108.800 -0.061 0.000 2.603 46 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 46 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 46 G C -0.985 173.912 174.900 -0.005 0.000 1.286 46 G CA -0.673 44.359 45.100 -0.113 0.000 0.871 46 G HN 0.701 nan 8.290 nan 0.000 0.568 47 E N 0.576 120.746 120.200 -0.050 0.000 2.070 47 E HA 0.211 4.561 4.350 -0.000 0.000 0.282 47 E C 0.347 176.961 176.600 0.023 0.000 1.104 47 E CA -0.451 55.961 56.400 0.021 0.000 0.876 47 E CB -0.035 29.642 29.700 -0.038 0.000 1.055 47 E HN 0.475 nan 8.360 nan 0.000 0.401 48 H N 5.251 124.320 119.070 -0.002 0.000 2.886 48 H HA 0.169 4.725 4.556 -0.000 0.000 0.329 48 H C 0.441 175.808 175.328 0.064 0.000 1.044 48 H CA 0.338 56.410 56.048 0.040 0.000 1.456 48 H CB 0.479 30.273 29.762 0.052 0.000 1.464 48 H HN 0.497 nan 8.280 nan 0.000 0.573 49 I N 0.690 121.351 120.570 0.153 0.000 3.095 49 I HA 0.417 4.587 4.170 -0.000 0.000 0.310 49 I C -1.579 174.635 176.117 0.161 0.000 1.196 49 I CA -1.360 60.044 61.300 0.174 0.000 0.985 49 I CB 2.437 40.580 38.000 0.239 0.000 1.250 49 I HN 0.288 nan 8.210 nan 0.000 0.446 50 L N 4.075 125.382 121.223 0.141 0.000 2.329 50 L HA 0.679 5.019 4.340 -0.000 0.000 0.279 50 L C -1.516 175.412 176.870 0.096 0.000 1.014 50 L CA -0.285 54.582 54.840 0.045 0.000 0.814 50 L CB 1.593 43.665 42.059 0.021 0.000 1.257 50 L HN 0.615 nan 8.230 nan 0.000 0.424 51 L N 6.456 127.710 121.223 0.051 0.000 2.346 51 L HA 0.664 5.003 4.340 -0.000 0.000 0.276 51 L C -0.991 175.830 176.870 -0.082 0.000 1.006 51 L CA -0.885 54.036 54.840 0.134 0.000 0.817 51 L CB 1.797 44.029 42.059 0.288 0.000 1.272 51 L HN 0.556 nan 8.230 nan 0.000 0.421 52 L N 0.796 121.827 121.223 -0.321 0.000 2.465 52 L HA 1.048 5.388 4.340 -0.000 0.000 0.257 52 L C -0.771 175.471 176.870 -1.047 0.000 0.988 52 L CA -0.279 54.108 54.840 -0.756 0.000 0.827 52 L CB 1.342 43.171 42.059 -0.383 0.000 1.397 52 L HN 0.645 nan 8.230 nan 0.000 0.410 53 G N 1.267 109.133 108.800 -1.557 0.000 2.506 53 G HA2 0.551 4.511 3.960 -0.000 0.000 0.292 53 G HA3 0.551 4.511 3.960 -0.000 0.000 0.292 53 G C -2.065 172.390 174.900 -0.741 0.000 1.425 53 G CA -0.557 43.954 45.100 -0.982 0.000 0.788 53 G HN 0.753 nan 8.290 nan 0.000 0.490 54 Q N -1.079 118.578 119.800 -0.238 0.000 2.413 54 Q HA 0.676 5.015 4.340 -0.000 0.000 0.276 54 Q C -1.126 174.850 176.000 -0.039 0.000 1.099 54 Q CA -0.991 54.724 55.803 -0.145 0.000 0.814 54 Q CB 3.295 31.900 28.738 -0.222 0.000 1.379 54 Q HN 0.384 nan 8.270 nan 0.000 0.436 55 V N 1.959 121.792 119.914 -0.135 0.000 2.444 55 V HA 0.428 4.548 4.120 -0.000 0.000 0.294 55 V C -1.343 174.587 176.094 -0.274 0.000 1.022 55 V CA -0.796 61.482 62.300 -0.037 0.000 0.850 55 V CB 0.646 32.533 31.823 0.108 0.000 0.992 55 V HN 0.624 nan 8.190 nan 0.000 0.426 56 Y N 2.542 122.887 120.300 0.074 0.000 2.409 56 Y HA 0.560 5.110 4.550 -0.000 0.000 0.339 56 Y C 0.432 176.363 175.900 0.052 0.000 1.033 56 Y CA -1.024 57.108 58.100 0.054 0.000 1.094 56 Y CB 1.454 39.923 38.460 0.016 0.000 1.210 56 Y HN 0.827 nan 8.280 nan 0.000 0.456 57 D N 0.133 120.647 120.400 0.189 0.000 2.478 57 D HA 0.191 4.831 4.640 -0.000 0.000 0.269 57 D C 1.402 177.751 176.300 0.083 0.000 1.232 57 D CA -0.489 53.581 54.000 0.116 0.000 1.059 57 D CB 0.482 41.341 40.800 0.099 0.000 1.104 57 D HN 0.651 nan 8.370 nan 0.000 0.566 58 G N -0.995 107.830 108.800 0.042 0.000 2.509 58 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 58 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 58 G C 0.910 175.782 174.900 -0.046 0.000 1.124 58 G CA 0.164 45.268 45.100 0.007 0.000 0.776 58 G HN 0.462 nan 8.290 nan 0.000 0.547 59 N N 0.169 118.808 118.700 -0.102 0.000 2.280 59 N HA 0.141 4.881 4.740 -0.000 0.000 0.192 59 N C 1.650 176.890 175.510 -0.450 0.000 1.109 59 N CA 0.765 53.660 53.050 -0.259 0.000 0.855 59 N CB 0.611 38.930 38.487 -0.280 0.000 0.974 59 N HN 0.356 nan 8.380 nan 0.000 0.482 60 G N 0.401 109.065 108.800 -0.227 0.000 2.176 60 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 60 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 60 G C -0.230 174.728 174.900 0.097 0.000 0.979 60 G CA -0.005 45.033 45.100 -0.104 0.000 0.641 60 G HN 0.550 nan 8.290 nan 0.000 0.530 61 H N -0.360 118.833 119.070 0.205 0.000 2.562 61 H HA 0.558 5.114 4.556 -0.000 0.000 0.352 61 H C 1.019 176.414 175.328 0.111 0.000 1.125 61 H CA -0.888 55.255 56.048 0.157 0.000 1.379 61 H CB 0.996 30.808 29.762 0.084 0.000 1.464 61 H HN 0.173 nan 8.280 nan 0.000 0.563 62 L N 2.693 123.999 121.223 0.138 0.000 2.453 62 L HA 0.031 4.371 4.340 -0.000 0.000 0.272 62 L C -0.238 176.635 176.870 0.005 0.000 1.182 62 L CA -0.349 54.428 54.840 -0.105 0.000 0.858 62 L CB 0.575 42.579 42.059 -0.092 0.000 1.120 62 L HN 0.402 nan 8.230 nan 0.000 0.474 63 V N 5.036 124.935 119.914 -0.024 0.000 2.320 63 V HA 0.198 4.318 4.120 -0.000 0.000 0.265 63 V C 0.987 177.140 176.094 0.098 0.000 1.048 63 V CA -0.275 62.059 62.300 0.057 0.000 0.865 63 V CB 0.710 32.572 31.823 0.065 0.000 1.043 63 V HN 0.709 nan 8.190 nan 0.000 0.474 64 R N 2.002 122.582 120.500 0.133 0.000 2.310 64 R HA 0.069 4.409 4.340 -0.000 0.000 0.202 64 R C 0.248 176.776 176.300 0.380 0.000 0.933 64 R CA 0.408 56.640 56.100 0.220 0.000 1.054 64 R CB 0.175 30.601 30.300 0.210 0.000 0.985 64 R HN 0.833 nan 8.270 nan 0.000 0.489 65 D N -0.533 120.068 120.400 0.334 0.000 2.623 65 D HA -0.016 4.624 4.640 -0.000 0.000 0.252 65 D C -0.065 176.485 176.300 0.415 0.000 1.294 65 D CA -0.418 53.871 54.000 0.483 0.000 0.824 65 D CB 0.169 41.143 40.800 0.291 0.000 1.070 65 D HN -0.057 nan 8.370 nan 0.000 0.487 66 S N -0.128 115.781 115.700 0.349 0.000 2.584 66 S HA 0.557 5.027 4.470 -0.000 0.000 0.273 66 S C -0.472 174.352 174.600 0.373 0.000 1.311 66 S CA -0.842 57.532 58.200 0.290 0.000 1.034 66 S CB 0.826 64.141 63.200 0.192 0.000 0.939 66 S HN 0.236 nan 8.310 nan 0.000 0.513 67 F N 2.737 122.788 119.950 0.168 0.000 2.518 67 F HA 0.719 5.246 4.527 -0.000 0.000 0.323 67 F C -1.777 174.108 175.800 0.142 0.000 1.129 67 F CA -1.089 57.002 58.000 0.153 0.000 0.920 67 F CB 1.161 40.207 39.000 0.078 0.000 1.160 67 F HN 0.565 nan 8.300 nan 0.000 0.440 68 L N 5.087 125.842 121.223 -0.779 0.000 2.354 68 L HA 0.555 4.895 4.340 -0.000 0.000 0.269 68 L C -0.932 175.473 176.870 -0.775 0.000 1.005 68 L CA -0.514 53.950 54.840 -0.626 0.000 0.819 68 L CB 2.229 43.894 42.059 -0.657 0.000 1.311 68 L HN 0.545 nan 8.230 nan 0.000 0.423 69 E N 1.686 121.667 120.200 -0.365 0.000 2.210 69 E HA 0.641 4.990 4.350 -0.000 0.000 0.266 69 E C -1.253 175.227 176.600 -0.200 0.000 0.883 69 E CA -0.799 55.421 56.400 -0.300 0.000 0.761 69 E CB 2.955 32.675 29.700 0.034 0.000 1.156 69 E HN 0.404 nan 8.360 nan 0.000 0.412 70 V N 0.046 119.771 119.914 -0.316 0.000 2.769 70 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 70 V C -1.081 175.097 176.094 0.140 0.000 1.061 70 V CA -0.784 61.459 62.300 -0.095 0.000 0.931 70 V CB 2.122 33.837 31.823 -0.180 0.000 1.010 70 V HN 0.830 nan 8.190 nan 0.000 0.433 71 W N 5.801 127.139 121.300 0.064 0.000 2.830 71 W HA 0.678 5.338 4.660 0.000 0.000 0.335 71 W C -1.408 175.261 176.519 0.250 0.000 1.043 71 W CA -0.494 56.981 57.345 0.217 0.000 1.239 71 W CB 2.035 31.648 29.460 0.255 0.000 1.378 71 W HN 1.023 nan 8.180 nan 0.000 0.456 72 Q N 3.909 123.639 119.800 -0.117 0.000 2.418 72 Q HA 0.744 5.084 4.340 -0.000 0.000 0.282 72 Q C -1.403 174.243 176.000 -0.590 0.000 1.044 72 Q CA -0.927 54.730 55.803 -0.243 0.000 0.813 72 Q CB 1.988 30.656 28.738 -0.116 0.000 1.428 72 Q HN 0.381 nan 8.270 nan 0.000 0.402 73 A N 1.466 123.676 122.820 -1.016 0.000 2.313 73 A HA 0.435 4.755 4.320 -0.000 0.000 0.261 73 A C -0.244 177.009 177.584 -0.552 0.000 1.090 73 A CA 0.121 51.503 52.037 -1.090 0.000 0.807 73 A CB 0.025 18.388 19.000 -1.062 0.000 1.055 73 A HN 0.894 nan 8.150 nan 0.000 0.492 74 D N -0.152 119.915 120.400 -0.555 0.000 2.447 74 D HA 0.394 5.033 4.640 -0.000 0.000 0.265 74 D C 1.109 177.039 176.300 -0.617 0.000 1.250 74 D CA 0.168 53.637 54.000 -0.884 0.000 1.046 74 D CB 0.237 40.549 40.800 -0.812 0.000 1.095 74 D HN 0.457 nan 8.370 nan 0.000 0.555 75 A N -0.318 122.141 122.820 -0.601 0.000 2.024 75 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 75 A C 1.608 179.017 177.584 -0.292 0.000 1.164 75 A CA 1.178 52.981 52.037 -0.390 0.000 0.643 75 A CB -0.760 18.044 19.000 -0.326 0.000 0.806 75 A HN 0.526 nan 8.150 nan 0.000 0.451 76 N N -0.603 117.928 118.700 -0.281 0.000 2.398 76 N HA 0.145 4.885 4.740 -0.000 0.000 0.188 76 N C 1.004 176.392 175.510 -0.203 0.000 1.122 76 N CA 0.951 53.880 53.050 -0.201 0.000 0.866 76 N CB 0.133 38.526 38.487 -0.157 0.000 0.970 76 N HN 0.610 nan 8.380 nan 0.000 0.462 77 G N 0.908 109.543 108.800 -0.276 0.000 2.225 77 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 77 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 77 G C -0.400 174.329 174.900 -0.285 0.000 1.060 77 G CA -0.071 44.854 45.100 -0.293 0.000 0.833 77 G HN 0.397 nan 8.290 nan 0.000 0.498 78 E N -0.899 119.119 120.200 -0.303 0.000 2.210 78 E HA 0.495 4.845 4.350 -0.000 0.000 0.266 78 E C -0.822 175.620 176.600 -0.264 0.000 0.883 78 E CA -0.956 55.323 56.400 -0.201 0.000 0.761 78 E CB 1.285 30.926 29.700 -0.099 0.000 1.156 78 E HN 0.264 nan 8.360 nan 0.000 0.412 79 Y N 1.934 122.175 120.300 -0.099 0.000 2.365 79 Y HA 0.071 4.621 4.550 -0.000 0.000 0.340 79 Y C 0.322 176.220 175.900 -0.002 0.000 1.016 79 Y CA -0.412 57.593 58.100 -0.159 0.000 1.196 79 Y CB 0.845 39.206 38.460 -0.165 0.000 1.167 79 Y HN 0.215 nan 8.280 nan 0.000 0.509 80 Q N 3.896 123.788 119.800 0.153 0.000 2.509 80 Q HA 0.085 4.425 4.340 -0.000 0.000 0.230 80 Q C 0.176 176.371 176.000 0.326 0.000 1.089 80 Q CA -0.288 55.639 55.803 0.206 0.000 0.901 80 Q CB 0.625 29.482 28.738 0.198 0.000 1.208 80 Q HN 0.800 nan 8.270 nan 0.000 0.529 81 D N 0.082 120.719 120.400 0.395 0.000 2.347 81 D HA -0.037 4.603 4.640 -0.000 0.000 0.213 81 D C 0.208 176.677 176.300 0.282 0.000 0.985 81 D CA 0.008 54.287 54.000 0.466 0.000 0.879 81 D CB 0.271 41.308 40.800 0.395 0.000 0.919 81 D HN 0.263 nan 8.370 nan 0.000 0.526 82 A N 0.722 123.668 122.820 0.209 0.000 2.807 82 A HA 0.204 4.524 4.320 -0.000 0.000 0.307 82 A C -0.751 176.922 177.584 0.148 0.000 1.532 82 A CA -0.629 51.497 52.037 0.150 0.000 1.215 82 A CB -1.196 17.864 19.000 0.100 0.000 1.127 82 A HN 0.258 nan 8.150 nan 0.000 0.543 83 Y N 3.199 123.553 120.300 0.090 0.000 2.650 83 Y HA 0.177 4.727 4.550 -0.000 0.000 0.331 83 Y C 0.317 176.258 175.900 0.068 0.000 1.165 83 Y CA 1.121 59.275 58.100 0.090 0.000 1.473 83 Y CB 0.172 38.679 38.460 0.079 0.000 1.224 83 Y HN 0.695 nan 8.280 nan 0.000 0.533 84 N N 5.883 124.335 118.700 -0.413 0.000 2.493 84 N HA 0.104 4.843 4.740 -0.000 0.000 0.279 84 N C -0.134 175.200 175.510 -0.293 0.000 1.082 84 N CA -0.486 52.440 53.050 -0.206 0.000 0.963 84 N CB 1.157 39.604 38.487 -0.067 0.000 1.627 84 N HN 0.801 nan 8.380 nan 0.000 0.499 85 L N 1.925 123.060 121.223 -0.146 0.000 2.353 85 L HA -0.052 4.288 4.340 -0.000 0.000 0.220 85 L C 1.500 178.341 176.870 -0.049 0.000 1.133 85 L CA 1.125 55.919 54.840 -0.075 0.000 0.798 85 L CB 0.028 42.108 42.059 0.035 0.000 0.922 85 L HN 0.606 nan 8.230 nan 0.000 0.445 86 E N -0.395 119.779 120.200 -0.042 0.000 2.371 86 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 86 E C 0.257 176.844 176.600 -0.023 0.000 1.012 86 E CA -0.185 56.204 56.400 -0.018 0.000 0.860 86 E CB 0.195 29.892 29.700 -0.005 0.000 0.811 86 E HN 0.495 nan 8.360 nan 0.000 0.502 87 N N 0.456 119.122 118.700 -0.056 0.000 2.453 87 N HA 0.019 4.759 4.740 -0.000 0.000 0.253 87 N C 0.498 176.005 175.510 -0.005 0.000 1.252 87 N CA 0.257 53.288 53.050 -0.033 0.000 0.917 87 N CB 0.922 39.374 38.487 -0.059 0.000 1.117 87 N HN -0.002 nan 8.380 nan 0.000 0.442 88 A N 0.568 123.415 122.820 0.045 0.000 2.067 88 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 88 A C 0.197 177.877 177.584 0.160 0.000 1.156 88 A CA 0.861 52.951 52.037 0.088 0.000 0.683 88 A CB -0.203 18.851 19.000 0.090 0.000 0.808 88 A HN 0.575 nan 8.150 nan 0.000 0.455 89 F N -0.322 119.606 119.950 -0.036 0.000 2.588 89 F HA 0.497 5.024 4.527 -0.000 0.000 0.314 89 F C -1.706 174.063 175.800 -0.050 0.000 1.134 89 F CA -1.257 56.714 58.000 -0.048 0.000 0.961 89 F CB 1.425 40.384 39.000 -0.069 0.000 1.239 89 F HN -0.076 nan 8.300 nan 0.000 0.448 90 N N 3.355 121.507 118.700 -0.913 0.000 2.314 90 N HA 0.215 4.955 4.740 -0.000 0.000 0.294 90 N C -0.025 174.938 175.510 -0.911 0.000 1.029 90 N CA -0.340 52.349 53.050 -0.601 0.000 0.845 90 N CB 2.212 40.478 38.487 -0.369 0.000 1.321 90 N HN 0.595 nan 8.380 nan 0.000 0.481 91 S N 0.885 116.382 115.700 -0.339 0.000 2.453 91 S HA 0.031 4.501 4.470 -0.000 0.000 0.231 91 S C 0.313 174.998 174.600 0.142 0.000 1.005 91 S CA 0.669 58.757 58.200 -0.186 0.000 0.949 91 S CB -0.058 62.961 63.200 -0.301 0.000 0.774 91 S HN 0.517 nan 8.310 nan 0.000 0.510 92 F N 0.661 120.780 119.950 0.281 0.000 2.450 92 F HA 0.666 5.193 4.527 -0.000 0.000 0.332 92 F C 0.314 176.245 175.800 0.217 0.000 1.093 92 F CA -0.360 57.874 58.000 0.390 0.000 1.003 92 F CB 1.372 40.642 39.000 0.450 0.000 1.151 92 F HN 0.006 nan 8.300 nan 0.000 0.474 93 G N 4.426 112.799 108.800 -0.712 0.000 2.660 93 G HA2 0.643 4.603 3.960 -0.000 0.000 0.290 93 G HA3 0.643 4.603 3.960 -0.000 0.000 0.290 93 G C -1.973 172.451 174.900 -0.794 0.000 1.432 93 G CA -1.120 43.647 45.100 -0.556 0.000 0.807 93 G HN 0.664 nan 8.290 nan 0.000 0.485 94 R N -0.549 119.648 120.500 -0.504 0.000 2.725 94 R HA 0.805 5.144 4.340 -0.000 0.000 0.277 94 R C -1.289 174.500 176.300 -0.852 0.000 0.987 94 R CA -0.764 55.029 56.100 -0.512 0.000 0.901 94 R CB 2.493 32.775 30.300 -0.032 0.000 1.207 94 R HN 0.592 nan 8.270 nan 0.000 0.463 95 T N -0.144 113.881 114.554 -0.882 0.000 2.792 95 T HA 0.804 5.153 4.350 -0.000 0.000 0.303 95 T C -1.754 172.730 174.700 -0.361 0.000 1.310 95 T CA -0.371 61.184 62.100 -0.909 0.000 1.007 95 T CB 1.955 70.479 68.868 -0.574 0.000 1.335 95 T HN 0.736 nan 8.240 nan 0.000 0.504 96 A N 0.999 123.835 122.820 0.026 0.000 2.593 96 A HA 0.833 5.153 4.320 -0.000 0.000 0.290 96 A C -0.272 177.471 177.584 0.265 0.000 1.126 96 A CA -0.543 51.668 52.037 0.290 0.000 0.695 96 A CB 1.241 20.622 19.000 0.635 0.000 1.290 96 A HN 1.044 nan 8.150 nan 0.000 0.414 97 T N -0.377 114.335 114.554 0.262 0.000 2.837 97 T HA 0.567 4.917 4.350 -0.000 0.000 0.285 97 T C 0.389 175.111 174.700 0.037 0.000 0.984 97 T CA 0.229 62.454 62.100 0.208 0.000 1.049 97 T CB 0.686 69.697 68.868 0.237 0.000 0.947 97 T HN 1.401 nan 8.240 nan 0.000 0.472 98 T N 1.293 115.849 114.554 0.003 0.000 2.888 98 T HA 0.174 4.524 4.350 -0.000 0.000 0.301 98 T C 0.734 175.451 174.700 0.029 0.000 1.001 98 T CA -0.664 61.379 62.100 -0.095 0.000 1.147 98 T CB -0.125 68.732 68.868 -0.019 0.000 0.931 98 T HN 0.414 nan 8.240 nan 0.000 0.541 99 F N 1.614 121.576 119.950 0.020 0.000 2.333 99 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 99 F C 2.004 177.816 175.800 0.019 0.000 1.083 99 F CA 0.530 58.540 58.000 0.016 0.000 1.395 99 F CB -0.758 38.243 39.000 0.002 0.000 1.056 99 F HN 0.745 nan 8.300 nan 0.000 0.529 100 D N 0.205 120.703 120.400 0.163 0.000 2.373 100 D HA 0.048 4.687 4.640 -0.000 0.000 0.265 100 D C 2.227 178.568 176.300 0.068 0.000 1.316 100 D CA 0.677 54.736 54.000 0.099 0.000 1.005 100 D CB -0.932 39.912 40.800 0.072 0.000 0.936 100 D HN 0.074 nan 8.370 nan 0.000 0.299 101 A N 0.255 123.101 122.820 0.043 0.000 1.997 101 A HA 0.073 4.393 4.320 -0.000 0.000 0.221 101 A C 2.018 179.611 177.584 0.015 0.000 1.172 101 A CA 2.979 55.030 52.037 0.024 0.000 0.645 101 A CB -1.458 17.548 19.000 0.010 0.000 0.813 101 A HN 1.128 nan 8.150 nan 0.000 0.454 102 G N -1.012 107.808 108.800 0.033 0.000 2.225 102 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.264 102 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.264 102 G C -0.150 174.754 174.900 0.006 0.000 1.060 102 G CA 0.593 45.716 45.100 0.039 0.000 0.833 102 G HN 0.844 nan 8.290 nan 0.000 0.498 103 E N 0.045 120.241 120.200 -0.006 0.000 2.199 103 E HA 0.601 4.951 4.350 -0.000 0.000 0.269 103 E C 0.656 177.251 176.600 -0.007 0.000 0.899 103 E CA -1.404 54.944 56.400 -0.087 0.000 0.772 103 E CB 1.029 30.655 29.700 -0.123 0.000 1.155 103 E HN 0.426 nan 8.360 nan 0.000 0.408 104 W N 2.820 124.112 121.300 -0.013 0.000 2.578 104 W HA 0.641 5.301 4.660 -0.000 0.000 0.346 104 W C -0.911 175.573 176.519 -0.058 0.000 1.075 104 W CA -0.910 56.413 57.345 -0.036 0.000 1.233 104 W CB 0.856 30.285 29.460 -0.051 0.000 1.358 104 W HN 0.527 nan 8.180 nan 0.000 0.574 105 T N 0.086 114.796 114.554 0.261 0.000 2.903 105 T HA 0.733 5.083 4.350 -0.000 0.000 0.299 105 T C -1.708 173.023 174.700 0.051 0.000 1.093 105 T CA -0.823 61.328 62.100 0.085 0.000 1.002 105 T CB 2.382 71.214 68.868 -0.060 0.000 1.127 105 T HN 0.561 nan 8.240 nan 0.000 0.488 106 L N 1.477 122.654 121.223 -0.076 0.000 2.445 106 L HA 0.538 4.878 4.340 -0.000 0.000 0.262 106 L C -1.261 175.397 176.870 -0.354 0.000 0.974 106 L CA -0.578 54.174 54.840 -0.147 0.000 0.822 106 L CB 2.100 44.183 42.059 0.039 0.000 1.339 106 L HN 0.845 nan 8.230 nan 0.000 0.409 107 H N 3.051 122.145 119.070 0.041 0.000 2.595 107 H HA 0.490 5.046 4.556 -0.000 0.000 0.313 107 H C -0.564 174.800 175.328 0.060 0.000 1.023 107 H CA -0.240 55.850 56.048 0.071 0.000 1.218 107 H CB 1.784 31.593 29.762 0.077 0.000 1.403 107 H HN 0.628 nan 8.280 nan 0.000 0.477 108 T N 1.608 116.238 114.554 0.127 0.000 2.590 108 T HA 0.511 4.861 4.350 -0.000 0.000 0.282 108 T C -0.962 173.736 174.700 -0.002 0.000 0.989 108 T CA -0.472 61.692 62.100 0.107 0.000 1.091 108 T CB 1.271 70.208 68.868 0.115 0.000 1.460 108 T HN 0.354 nan 8.240 nan 0.000 0.499 109 V N 0.444 120.335 119.914 -0.038 0.000 2.823 109 V HA 0.739 4.859 4.120 -0.000 0.000 0.312 109 V C -0.452 175.534 176.094 -0.180 0.000 1.072 109 V CA -1.026 61.151 62.300 -0.205 0.000 0.937 109 V CB 1.586 33.174 31.823 -0.393 0.000 1.013 109 V HN 0.958 nan 8.190 nan 0.000 0.430 110 K N 5.176 125.429 120.400 -0.244 0.000 2.416 110 K HA 0.357 4.677 4.320 -0.000 0.000 0.283 110 K C -2.254 174.134 176.600 -0.353 0.000 1.037 110 K CA -1.402 54.648 56.287 -0.395 0.000 0.995 110 K CB 0.704 32.895 32.500 -0.515 0.000 0.938 110 K HN 0.724 nan 8.250 nan 0.000 0.475 111 P HA 0.050 nan 4.420 nan 0.000 0.271 111 P C -0.166 176.950 177.300 -0.306 0.000 1.218 111 P CA -0.338 62.568 63.100 -0.323 0.000 0.780 111 P CB 0.999 32.526 31.700 -0.289 0.000 0.901 112 G N 1.276 109.884 108.800 -0.319 0.000 2.580 112 G HA2 0.354 4.314 3.960 -0.000 0.000 0.278 112 G HA3 0.354 4.314 3.960 -0.000 0.000 0.278 112 G C -0.425 174.347 174.900 -0.214 0.000 1.212 112 G CA -0.587 44.366 45.100 -0.245 0.000 0.939 112 G HN 0.370 nan 8.290 nan 0.000 0.513 113 V N 0.107 119.939 119.914 -0.137 0.000 2.614 113 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 113 V C 0.570 176.622 176.094 -0.069 0.000 1.049 113 V CA -0.210 62.047 62.300 -0.073 0.000 1.038 113 V CB 0.955 32.757 31.823 -0.034 0.000 0.980 113 V HN 0.705 nan 8.190 nan 0.000 0.481 114 V N 2.252 122.156 119.914 -0.016 0.000 2.823 114 V HA 0.708 4.828 4.120 -0.000 0.000 0.312 114 V C -0.462 175.671 176.094 0.065 0.000 1.072 114 V CA -1.130 61.184 62.300 0.023 0.000 0.937 114 V CB 2.176 34.040 31.823 0.069 0.000 1.013 114 V HN 0.693 nan 8.190 nan 0.000 0.430 115 N N 3.097 121.829 118.700 0.053 0.000 2.508 115 N HA 0.375 5.114 4.740 -0.000 0.000 0.285 115 N C -0.192 175.346 175.510 0.047 0.000 1.144 115 N CA -0.369 52.708 53.050 0.044 0.000 0.978 115 N CB 1.206 39.709 38.487 0.028 0.000 1.180 115 N HN 1.042 nan 8.380 nan 0.000 0.484 116 N N -0.269 118.449 118.700 0.029 0.000 2.364 116 N HA 0.170 4.910 4.740 -0.000 0.000 0.264 116 N C 0.724 176.238 175.510 0.006 0.000 1.263 116 N CA -0.233 52.822 53.050 0.009 0.000 0.959 116 N CB 0.078 38.560 38.487 -0.008 0.000 1.204 116 N HN 0.417 nan 8.380 nan 0.000 0.550 117 A N -0.083 122.734 122.820 -0.006 0.000 1.940 117 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 117 A C 1.931 179.515 177.584 0.000 0.000 1.176 117 A CA 2.104 54.139 52.037 -0.003 0.000 0.631 117 A CB -1.345 17.649 19.000 -0.010 0.000 0.814 117 A HN 0.910 nan 8.150 nan 0.000 0.446 118 A N -1.634 121.185 122.820 -0.001 0.000 2.276 118 A HA 0.417 4.737 4.320 -0.000 0.000 0.212 118 A C 1.746 179.332 177.584 0.004 0.000 1.230 118 A CA 1.107 53.145 52.037 0.001 0.000 0.844 118 A CB -1.246 17.753 19.000 -0.001 0.000 0.860 118 A HN 1.906 nan 8.150 nan 0.000 0.486 119 G N -1.605 107.200 108.800 0.007 0.000 2.184 119 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.264 119 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.264 119 G C 0.229 175.136 174.900 0.011 0.000 0.975 119 G CA 0.268 45.374 45.100 0.009 0.000 0.642 119 G HN 0.869 nan 8.290 nan 0.000 0.536 120 V N 1.979 121.899 119.914 0.010 0.000 2.546 120 V HA 0.464 4.584 4.120 -0.000 0.000 0.284 120 V C -1.526 174.581 176.094 0.022 0.000 1.050 120 V CA -1.551 60.756 62.300 0.012 0.000 0.981 120 V CB 1.412 33.240 31.823 0.008 0.000 0.990 120 V HN 0.139 nan 8.190 nan 0.000 0.474 121 P HA 0.312 nan 4.420 nan 0.000 0.275 121 P C -0.543 176.792 177.300 0.058 0.000 1.227 121 P CA -0.190 62.933 63.100 0.039 0.000 0.781 121 P CB 0.543 32.261 31.700 0.030 0.000 0.906 122 M N 1.637 121.292 119.600 0.091 0.000 2.478 122 M HA 0.560 5.039 4.480 -0.000 0.000 0.327 122 M C 0.513 176.937 176.300 0.207 0.000 1.187 122 M CA -0.891 54.493 55.300 0.141 0.000 1.022 122 M CB 1.766 34.454 32.600 0.146 0.000 1.629 122 M HN 0.308 nan 8.290 nan 0.000 0.461 123 A N 2.458 125.463 122.820 0.308 0.000 2.366 123 A HA 0.503 4.823 4.320 -0.000 0.000 0.249 123 A C -2.457 175.331 177.584 0.340 0.000 1.084 123 A CA -1.260 50.974 52.037 0.330 0.000 0.794 123 A CB -0.729 18.532 19.000 0.433 0.000 1.034 123 A HN 0.437 nan 8.150 nan 0.000 0.491 124 P HA 0.131 nan 4.420 nan 0.000 0.262 124 P C -0.619 176.747 177.300 0.110 0.000 1.182 124 P CA 1.000 64.157 63.100 0.096 0.000 0.761 124 P CB 0.199 31.927 31.700 0.045 0.000 0.795 125 H N 1.769 120.746 119.070 -0.155 0.000 3.017 125 H HA 0.551 5.107 4.556 -0.000 0.000 0.346 125 H C -1.433 173.745 175.328 -0.250 0.000 1.286 125 H CA -1.052 54.726 56.048 -0.451 0.000 1.120 125 H CB 0.856 30.066 29.762 -0.919 0.000 1.860 125 H HN 0.167 nan 8.280 nan 0.000 0.542 126 I N 2.128 122.546 120.570 -0.253 0.000 2.436 126 I HA 0.179 4.349 4.170 -0.000 0.000 0.289 126 I C -0.364 175.748 176.117 -0.008 0.000 1.010 126 I CA -0.817 60.396 61.300 -0.144 0.000 1.098 126 I CB 1.716 39.615 38.000 -0.167 0.000 1.266 126 I HN 0.402 nan 8.210 nan 0.000 0.434 127 N N 7.573 126.357 118.700 0.141 0.000 2.472 127 N HA 0.513 5.253 4.740 -0.000 0.000 0.277 127 N C -0.774 174.860 175.510 0.207 0.000 1.081 127 N CA -0.121 53.078 53.050 0.249 0.000 0.973 127 N CB 2.144 40.848 38.487 0.362 0.000 1.105 127 N HN 0.420 nan 8.380 nan 0.000 0.470 128 I N 0.917 121.618 120.570 0.219 0.000 2.509 128 I HA 0.216 4.386 4.170 -0.000 0.000 0.293 128 I C -0.279 175.972 176.117 0.223 0.000 1.020 128 I CA -0.569 60.820 61.300 0.149 0.000 1.088 128 I CB 1.903 39.945 38.000 0.070 0.000 1.267 128 I HN 0.256 nan 8.210 nan 0.000 0.430 129 S N 6.153 121.936 115.700 0.137 0.000 2.519 129 S HA 0.591 5.061 4.470 -0.000 0.000 0.309 129 S C -0.850 173.673 174.600 -0.128 0.000 1.100 129 S CA -0.479 57.743 58.200 0.037 0.000 1.059 129 S CB 1.768 65.055 63.200 0.144 0.000 1.008 129 S HN 0.408 nan 8.310 nan 0.000 0.478 130 L N 4.011 125.056 121.223 -0.296 0.000 2.313 130 L HA 0.778 5.118 4.340 -0.000 0.000 0.283 130 L C -1.813 174.812 176.870 -0.407 0.000 1.013 130 L CA -0.200 54.505 54.840 -0.226 0.000 0.816 130 L CB 0.299 42.284 42.059 -0.122 0.000 1.236 130 L HN 0.532 nan 8.230 nan 0.000 0.419 131 F N 4.244 124.234 119.950 0.066 0.000 2.563 131 F HA 0.941 5.467 4.527 -0.001 0.000 0.316 131 F C 0.259 176.117 175.800 0.097 0.000 1.076 131 F CA -0.069 57.993 58.000 0.103 0.000 0.921 131 F CB 2.113 41.229 39.000 0.193 0.000 1.209 131 F HN 0.770 nan 8.300 nan 0.000 0.462 132 A N 1.693 124.645 122.820 0.220 0.000 2.489 132 A HA 0.531 4.851 4.320 -0.000 0.000 0.293 132 A C -1.230 176.392 177.584 0.063 0.000 1.004 132 A CA -1.082 51.035 52.037 0.133 0.000 0.626 132 A CB 1.038 20.108 19.000 0.117 0.000 1.345 132 A HN 0.826 nan 8.150 nan 0.000 0.447 133 R N 0.236 120.753 120.500 0.029 0.000 2.585 133 R HA 0.391 4.731 4.340 -0.000 0.000 0.275 133 R C 1.186 177.483 176.300 -0.004 0.000 1.018 133 R CA 1.862 57.954 56.100 -0.012 0.000 1.072 133 R CB 0.038 30.312 30.300 -0.043 0.000 0.953 133 R HN 2.518 nan 8.270 nan 0.000 0.419 134 G N 3.806 112.598 108.800 -0.013 0.000 2.241 134 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 134 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 134 G C 0.211 175.096 174.900 -0.025 0.000 0.998 134 G CA 0.213 45.304 45.100 -0.015 0.000 0.621 134 G HN 0.582 nan 8.290 nan 0.000 0.519 135 I N 2.244 122.800 120.570 -0.024 0.000 2.307 135 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 135 I C 1.053 177.153 176.117 -0.029 0.000 1.054 135 I CA -0.913 60.356 61.300 -0.052 0.000 1.218 135 I CB 1.049 39.003 38.000 -0.076 0.000 1.398 135 I HN -0.037 nan 8.210 nan 0.000 0.475 136 N N 5.121 123.796 118.700 -0.041 0.000 2.120 136 N HA -0.019 4.721 4.740 -0.000 0.000 0.188 136 N C 0.388 175.891 175.510 -0.012 0.000 1.024 136 N CA 1.407 54.443 53.050 -0.024 0.000 0.852 136 N CB 0.521 38.988 38.487 -0.033 0.000 1.003 136 N HN 0.525 nan 8.380 nan 0.000 0.424 137 I N 1.660 122.191 120.570 -0.066 0.000 2.533 137 I HA 0.067 4.236 4.170 -0.000 0.000 0.290 137 I C -0.404 175.563 176.117 -0.249 0.000 1.056 137 I CA -0.905 60.332 61.300 -0.104 0.000 1.057 137 I CB 1.379 39.293 38.000 -0.145 0.000 1.240 137 I HN 0.166 nan 8.210 nan 0.000 0.423 138 H N 6.716 125.571 119.070 -0.358 0.000 2.948 138 H HA 0.157 4.712 4.556 -0.000 0.000 0.351 138 H C -1.364 173.561 175.328 -0.673 0.000 1.079 138 H CA -0.136 55.486 56.048 -0.710 0.000 1.407 138 H CB 0.376 29.229 29.762 -1.515 0.000 1.373 138 H HN 0.449 nan 8.280 nan 0.000 0.605 139 L N 3.619 124.464 121.223 -0.630 0.000 2.295 139 L HA 0.240 4.580 4.340 -0.000 0.000 0.285 139 L C 0.476 177.137 176.870 -0.349 0.000 1.035 139 L CA -0.604 53.885 54.840 -0.585 0.000 0.806 139 L CB 0.950 42.478 42.059 -0.884 0.000 1.214 139 L HN 0.575 nan 8.230 nan 0.000 0.426 140 H N 1.336 120.394 119.070 -0.021 0.000 2.463 140 H HA 0.542 5.097 4.556 -0.001 0.000 0.332 140 H C -0.386 175.191 175.328 0.415 0.000 1.127 140 H CA -0.240 55.938 56.048 0.218 0.000 1.238 140 H CB 2.312 32.224 29.762 0.251 0.000 1.478 140 H HN 0.528 nan 8.280 nan 0.000 0.499 141 T N 1.650 116.545 114.554 0.568 0.000 2.731 141 T HA 0.492 4.841 4.350 -0.000 0.000 0.300 141 T C -0.976 174.006 174.700 0.469 0.000 1.283 141 T CA -0.761 61.609 62.100 0.450 0.000 1.005 141 T CB 1.921 70.974 68.868 0.307 0.000 1.420 141 T HN 0.615 nan 8.240 nan 0.000 0.503 142 R N 0.781 121.518 120.500 0.395 0.000 2.744 142 R HA 0.666 5.006 4.340 -0.000 0.000 0.279 142 R C -1.323 174.889 176.300 -0.147 0.000 0.977 142 R CA -0.835 55.371 56.100 0.176 0.000 0.906 142 R CB 2.065 32.490 30.300 0.208 0.000 1.197 142 R HN 0.513 nan 8.270 nan 0.000 0.463 143 L N 3.167 124.098 121.223 -0.487 0.000 2.298 143 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 143 L C -1.470 174.914 176.870 -0.810 0.000 1.013 143 L CA -0.569 53.703 54.840 -0.946 0.000 0.824 143 L CB 0.541 41.883 42.059 -1.196 0.000 1.221 143 L HN 0.580 nan 8.230 nan 0.000 0.418 144 Y N 3.657 123.623 120.300 -0.557 0.000 2.568 144 Y HA 0.541 5.091 4.550 -0.000 0.000 0.327 144 Y C -0.509 175.002 175.900 -0.648 0.000 1.163 144 Y CA -0.382 57.455 58.100 -0.439 0.000 1.219 144 Y CB 1.465 39.863 38.460 -0.102 0.000 1.308 144 Y HN 0.356 nan 8.280 nan 0.000 0.503 145 F N 0.676 120.665 119.950 0.065 0.000 2.458 145 F HA 0.224 4.751 4.527 -0.000 0.000 0.336 145 F C 0.903 176.774 175.800 0.118 0.000 1.114 145 F CA -1.175 56.806 58.000 -0.032 0.000 0.987 145 F CB 1.068 39.912 39.000 -0.260 0.000 1.130 145 F HN 0.542 nan 8.300 nan 0.000 0.458 146 D N 0.045 120.651 120.400 0.343 0.000 2.310 146 D HA -0.185 4.454 4.640 -0.000 0.000 0.212 146 D C 0.873 177.309 176.300 0.226 0.000 0.965 146 D CA 1.003 55.150 54.000 0.245 0.000 0.879 146 D CB -0.520 40.404 40.800 0.206 0.000 0.921 146 D HN 0.568 nan 8.370 nan 0.000 0.510 147 D N -0.147 120.426 120.400 0.289 0.000 2.319 147 D HA -0.046 4.593 4.640 -0.000 0.000 0.230 147 D C 0.306 176.695 176.300 0.148 0.000 1.094 147 D CA 0.024 54.142 54.000 0.197 0.000 0.856 147 D CB -0.197 40.724 40.800 0.202 0.000 0.915 147 D HN 0.123 nan 8.370 nan 0.000 0.517 148 E N 0.066 120.366 120.200 0.167 0.000 3.157 148 E HA 0.315 4.665 4.350 -0.000 0.000 0.203 148 E C 1.053 177.720 176.600 0.111 0.000 0.982 148 E CA -0.262 56.217 56.400 0.132 0.000 1.217 148 E CB 0.976 30.785 29.700 0.181 0.000 1.123 148 E HN 0.277 nan 8.360 nan 0.000 0.457 149 A N 0.781 123.654 122.820 0.089 0.000 1.917 149 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 149 A C 2.092 179.700 177.584 0.040 0.000 1.182 149 A CA 1.557 53.629 52.037 0.058 0.000 0.633 149 A CB -0.222 18.807 19.000 0.048 0.000 0.819 149 A HN 0.265 nan 8.150 nan 0.000 0.448 150 Q N -0.816 119.008 119.800 0.040 0.000 2.084 150 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 150 Q C 2.459 178.478 176.000 0.031 0.000 0.978 150 Q CA 1.495 57.315 55.803 0.029 0.000 0.844 150 Q CB -0.393 28.360 28.738 0.025 0.000 0.898 150 Q HN 0.703 nan 8.270 nan 0.000 0.426 151 A N 1.500 124.349 122.820 0.048 0.000 1.873 151 A HA -0.187 4.132 4.320 -0.000 0.000 0.215 151 A C 1.764 179.382 177.584 0.056 0.000 1.186 151 A CA 1.424 53.498 52.037 0.061 0.000 0.616 151 A CB -0.475 18.578 19.000 0.088 0.000 0.823 151 A HN 0.281 nan 8.150 nan 0.000 0.442 152 N N 0.863 119.595 118.700 0.053 0.000 2.149 152 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 152 N C 1.727 177.200 175.510 -0.062 0.000 1.019 152 N CA 1.619 54.653 53.050 -0.027 0.000 0.857 152 N CB -0.603 37.861 38.487 -0.038 0.000 0.997 152 N HN 0.485 nan 8.380 nan 0.000 0.426 153 A N 0.576 123.382 122.820 -0.023 0.000 2.067 153 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 153 A C 1.884 179.454 177.584 -0.023 0.000 1.158 153 A CA 1.180 53.201 52.037 -0.026 0.000 0.661 153 A CB -0.132 18.862 19.000 -0.010 0.000 0.801 153 A HN 0.224 nan 8.150 nan 0.000 0.452 154 K N -1.444 118.950 120.400 -0.010 0.000 2.358 154 K HA 0.134 4.453 4.320 -0.000 0.000 0.197 154 K C -0.012 176.587 176.600 -0.002 0.000 1.025 154 K CA -0.333 55.952 56.287 -0.003 0.000 1.104 154 K CB 0.072 32.577 32.500 0.009 0.000 0.855 154 K HN 0.392 nan 8.250 nan 0.000 0.531 155 C N 3.235 122.527 119.300 -0.013 0.000 2.638 155 C HA 0.090 4.550 4.460 -0.000 0.000 0.410 155 C C -1.006 173.972 174.990 -0.019 0.000 1.404 155 C CA -1.822 57.195 59.018 -0.001 0.000 1.651 155 C CB 0.445 28.175 27.740 -0.017 0.000 2.495 155 C HN 0.336 nan 8.230 nan 0.000 0.606 156 P HA -0.092 nan 4.420 nan 0.000 0.220 156 P C 1.502 178.783 177.300 -0.031 0.000 1.148 156 P CA 1.323 64.413 63.100 -0.017 0.000 0.803 156 P CB 0.016 31.708 31.700 -0.014 0.000 0.782 157 V N -0.307 119.582 119.914 -0.041 0.000 2.302 157 V HA -0.152 3.968 4.120 -0.000 0.000 0.243 157 V C 2.535 178.618 176.094 -0.018 0.000 1.036 157 V CA 1.206 63.465 62.300 -0.068 0.000 1.020 157 V CB -1.256 30.480 31.823 -0.144 0.000 0.657 157 V HN -0.012 nan 8.190 nan 0.000 0.453 158 L N 0.922 122.113 121.223 -0.054 0.000 2.079 158 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 158 L C 2.173 179.018 176.870 -0.040 0.000 1.081 158 L CA 1.780 56.559 54.840 -0.102 0.000 0.752 158 L CB -1.222 40.638 42.059 -0.332 0.000 0.896 158 L HN 0.382 nan 8.230 nan 0.000 0.433 159 N N -0.716 117.961 118.700 -0.039 0.000 2.453 159 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 159 N C 1.766 177.278 175.510 0.003 0.000 1.041 159 N CA 0.798 53.836 53.050 -0.020 0.000 0.900 159 N CB -0.008 38.466 38.487 -0.021 0.000 0.961 159 N HN 0.400 nan 8.380 nan 0.000 0.443 160 L N 0.669 121.903 121.223 0.019 0.000 2.313 160 L HA 0.105 4.445 4.340 -0.000 0.000 0.214 160 L C 0.623 177.531 176.870 0.063 0.000 1.119 160 L CA 0.269 55.132 54.840 0.039 0.000 0.809 160 L CB -0.061 42.021 42.059 0.039 0.000 0.933 160 L HN -0.003 nan 8.230 nan 0.000 0.449 161 I N 0.350 120.964 120.570 0.073 0.000 2.421 161 I HA -0.054 4.116 4.170 -0.000 0.000 0.291 161 I C 1.426 177.560 176.117 0.027 0.000 1.089 161 I CA 0.100 61.439 61.300 0.065 0.000 1.354 161 I CB 0.686 38.723 38.000 0.062 0.000 1.413 161 I HN 0.166 nan 8.210 nan 0.000 0.513 162 E N 4.142 124.357 120.200 0.025 0.000 2.065 162 E HA -0.203 4.147 4.350 -0.000 0.000 0.201 162 E C 0.359 176.960 176.600 0.003 0.000 1.016 162 E CA 1.258 57.665 56.400 0.013 0.000 0.818 162 E CB 0.157 29.865 29.700 0.013 0.000 0.749 162 E HN 0.569 nan 8.360 nan 0.000 0.453 163 Q N -0.089 119.710 119.800 -0.002 0.000 2.331 163 Q HA 0.125 4.465 4.340 -0.000 0.000 0.257 163 Q C -1.959 174.031 176.000 -0.016 0.000 0.957 163 Q CA -1.794 54.003 55.803 -0.010 0.000 0.923 163 Q CB 1.255 29.985 28.738 -0.013 0.000 1.212 163 Q HN 0.027 nan 8.270 nan 0.000 0.443 164 P HA -0.216 nan 4.420 nan 0.000 0.217 164 P C 0.694 177.980 177.300 -0.024 0.000 1.148 164 P CA 1.471 64.559 63.100 -0.020 0.000 0.834 164 P CB 0.507 32.197 31.700 -0.017 0.000 0.783 165 Q N -1.105 118.682 119.800 -0.023 0.000 2.224 165 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 165 Q C 2.101 178.080 176.000 -0.036 0.000 0.970 165 Q CA 1.162 56.949 55.803 -0.027 0.000 0.865 165 Q CB -0.609 28.113 28.738 -0.026 0.000 0.922 165 Q HN 0.300 nan 8.270 nan 0.000 0.445 166 R N 0.274 120.751 120.500 -0.038 0.000 2.115 166 R HA 0.060 4.400 4.340 -0.000 0.000 0.226 166 R C 2.076 178.343 176.300 -0.054 0.000 1.100 166 R CA 0.792 56.860 56.100 -0.054 0.000 0.980 166 R CB -0.069 30.198 30.300 -0.054 0.000 0.875 166 R HN 0.261 nan 8.270 nan 0.000 0.445 167 R N 0.935 121.411 120.500 -0.040 0.000 2.096 167 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 167 R C 1.827 178.108 176.300 -0.032 0.000 1.127 167 R CA 1.213 57.288 56.100 -0.043 0.000 0.968 167 R CB -0.181 30.084 30.300 -0.057 0.000 0.861 167 R HN 0.359 nan 8.270 nan 0.000 0.440 168 E N 0.157 120.343 120.200 -0.023 0.000 2.333 168 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 168 E C 1.824 178.435 176.600 0.020 0.000 1.007 168 E CA 1.570 57.969 56.400 -0.001 0.000 0.845 168 E CB -0.058 29.638 29.700 -0.007 0.000 0.766 168 E HN 0.463 nan 8.360 nan 0.000 0.507 169 T N -1.271 113.280 114.554 -0.005 0.000 3.035 169 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 169 T C 1.647 176.410 174.700 0.106 0.000 1.109 169 T CA 0.506 62.593 62.100 -0.020 0.000 1.119 169 T CB -0.051 68.748 68.868 -0.114 0.000 0.900 169 T HN 0.105 nan 8.240 nan 0.000 0.503 170 L N -0.063 121.263 121.223 0.172 0.000 2.592 170 L HA 0.454 4.794 4.340 -0.000 0.000 0.227 170 L C 0.239 177.320 176.870 0.352 0.000 1.127 170 L CA -0.074 54.975 54.840 0.349 0.000 0.884 170 L CB -0.038 42.177 42.059 0.259 0.000 1.065 170 L HN 0.262 nan 8.230 nan 0.000 0.457 171 I N 0.867 121.594 120.570 0.262 0.000 2.297 171 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 171 I C 0.653 176.924 176.117 0.256 0.000 1.033 171 I CA -0.240 61.179 61.300 0.199 0.000 1.253 171 I CB 1.334 39.408 38.000 0.124 0.000 1.396 171 I HN -0.062 nan 8.210 nan 0.000 0.476 172 A N 5.292 128.233 122.820 0.203 0.000 2.401 172 A HA 0.610 4.930 4.320 -0.000 0.000 0.259 172 A C 0.401 178.188 177.584 0.337 0.000 1.103 172 A CA -0.487 51.723 52.037 0.288 0.000 0.789 172 A CB 0.150 19.198 19.000 0.079 0.000 1.035 172 A HN 0.713 nan 8.150 nan 0.000 0.491 173 K N 2.972 123.551 120.400 0.298 0.000 2.248 173 K HA 0.403 4.723 4.320 -0.000 0.000 0.281 173 K C 0.242 176.964 176.600 0.203 0.000 1.054 173 K CA -0.535 55.889 56.287 0.228 0.000 0.903 173 K CB 0.358 32.933 32.500 0.126 0.000 1.077 173 K HN 0.900 nan 8.250 nan 0.000 0.474 174 R N 1.276 121.857 120.500 0.134 0.000 2.590 174 R HA 0.398 4.738 4.340 -0.000 0.000 0.274 174 R C 0.067 176.269 176.300 -0.164 0.000 1.061 174 R CA 0.695 56.641 56.100 -0.257 0.000 1.081 174 R CB -0.180 29.940 30.300 -0.301 0.000 0.984 174 R HN 1.020 nan 8.270 nan 0.000 0.448 175 C N 0.351 119.513 119.300 -0.229 0.000 3.276 175 C HA 0.653 5.112 4.460 -0.000 0.000 0.370 175 C C -1.049 173.861 174.990 -0.134 0.000 1.624 175 C CA -1.016 57.928 59.018 -0.124 0.000 1.179 175 C CB 1.440 29.140 27.740 -0.066 0.000 1.909 175 C HN 0.889 nan 8.230 nan 0.000 0.434 176 E N -0.374 119.779 120.200 -0.077 0.000 2.314 176 E HA 0.738 5.088 4.350 -0.000 0.000 0.272 176 E C -1.874 174.706 176.600 -0.033 0.000 0.884 176 E CA -0.473 55.892 56.400 -0.057 0.000 0.753 176 E CB 2.359 32.031 29.700 -0.047 0.000 1.213 176 E HN 0.645 nan 8.360 nan 0.000 0.432 177 V N 4.368 124.271 119.914 -0.018 0.000 2.525 177 V HA 0.195 4.315 4.120 -0.000 0.000 0.299 177 V C -0.556 175.544 176.094 0.009 0.000 1.034 177 V CA -0.583 61.715 62.300 -0.004 0.000 0.863 177 V CB 1.753 33.576 31.823 -0.000 0.000 0.999 177 V HN 0.950 nan 8.190 nan 0.000 0.423 178 D N 4.399 124.804 120.400 0.008 0.000 2.701 178 D HA -0.208 4.431 4.640 -0.000 0.000 0.235 178 D C 1.283 177.589 176.300 0.009 0.000 1.155 178 D CA 1.340 55.347 54.000 0.012 0.000 0.649 178 D CB -0.550 40.263 40.800 0.022 0.000 1.050 178 D HN 1.421 nan 8.370 nan 0.000 0.425 179 G N 0.501 109.301 108.800 0.001 0.000 2.168 179 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.257 179 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.257 179 G C 0.249 175.149 174.900 0.000 0.000 0.997 179 G CA 1.071 46.169 45.100 -0.003 0.000 0.708 179 G HN 0.587 nan 8.290 nan 0.000 0.520 180 K N 0.371 120.775 120.400 0.006 0.000 2.207 180 K HA 0.549 4.869 4.320 -0.000 0.000 0.255 180 K C 0.102 176.700 176.600 -0.003 0.000 0.941 180 K CA -0.475 55.823 56.287 0.018 0.000 0.825 180 K CB 0.933 33.463 32.500 0.049 0.000 1.119 180 K HN 0.004 nan 8.250 nan 0.000 0.430 181 T N 2.157 116.708 114.554 -0.004 0.000 2.853 181 T HA 0.337 4.687 4.350 -0.000 0.000 0.298 181 T C -0.418 174.261 174.700 -0.035 0.000 0.978 181 T CA -0.141 61.926 62.100 -0.055 0.000 1.152 181 T CB 0.798 69.641 68.868 -0.042 0.000 0.914 181 T HN 0.626 nan 8.240 nan 0.000 0.539 182 A N 3.371 126.118 122.820 -0.121 0.000 2.527 182 A HA 0.844 5.164 4.320 -0.000 0.000 0.293 182 A C -1.850 175.619 177.584 -0.193 0.000 1.117 182 A CA -0.875 51.135 52.037 -0.046 0.000 0.723 182 A CB 1.382 20.372 19.000 -0.016 0.000 1.313 182 A HN 0.729 nan 8.150 nan 0.000 0.411 183 Y N -0.488 119.863 120.300 0.084 0.000 2.492 183 Y HA 0.667 5.217 4.550 -0.000 0.000 0.346 183 Y C 0.101 176.041 175.900 0.065 0.000 0.997 183 Y CA -0.543 57.629 58.100 0.120 0.000 1.025 183 Y CB 2.106 40.699 38.460 0.223 0.000 1.263 183 Y HN 0.788 nan 8.280 nan 0.000 0.454 184 R N 2.895 123.528 120.500 0.223 0.000 2.387 184 R HA 0.594 4.934 4.340 -0.000 0.000 0.314 184 R C -2.129 174.310 176.300 0.232 0.000 0.958 184 R CA -0.529 55.638 56.100 0.112 0.000 0.846 184 R CB 0.686 31.007 30.300 0.034 0.000 1.147 184 R HN 0.646 nan 8.270 nan 0.000 0.447 185 F N 4.562 124.522 119.950 0.017 0.000 2.610 185 F HA 0.368 4.895 4.527 -0.001 0.000 0.355 185 F C -1.276 174.618 175.800 0.157 0.000 1.140 185 F CA -0.958 57.112 58.000 0.116 0.000 1.037 185 F CB 1.062 40.184 39.000 0.204 0.000 1.287 185 F HN 0.519 nan 8.300 nan 0.000 0.457 186 D N 6.079 126.318 120.400 -0.269 0.000 2.175 186 D HA 0.448 5.088 4.640 -0.000 0.000 0.248 186 D C -0.191 175.904 176.300 -0.341 0.000 1.047 186 D CA 0.127 54.042 54.000 -0.141 0.000 0.883 186 D CB 2.285 43.107 40.800 0.036 0.000 1.180 186 D HN 0.397 nan 8.370 nan 0.000 0.438 187 I N 1.811 122.332 120.570 -0.082 0.000 2.378 187 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 187 I C 0.351 176.548 176.117 0.133 0.000 0.992 187 I CA -0.659 60.611 61.300 -0.050 0.000 1.154 187 I CB 1.346 39.411 38.000 0.109 0.000 1.315 187 I HN -0.052 nan 8.210 nan 0.000 0.448 188 R N 5.917 126.459 120.500 0.071 0.000 2.239 188 R HA 0.434 4.774 4.340 -0.000 0.000 0.332 188 R C 0.764 177.168 176.300 0.175 0.000 0.988 188 R CA -0.378 55.792 56.100 0.116 0.000 0.859 188 R CB 1.193 31.489 30.300 -0.006 0.000 1.148 188 R HN 0.680 nan 8.270 nan 0.000 0.482 189 I N 0.830 121.545 120.570 0.240 0.000 2.252 189 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 189 I C 1.044 177.305 176.117 0.240 0.000 1.102 189 I CA 1.431 62.912 61.300 0.301 0.000 1.385 189 I CB 0.090 38.167 38.000 0.129 0.000 1.064 189 I HN 0.504 nan 8.210 nan 0.000 0.414 190 Q N -0.535 119.343 119.800 0.129 0.000 2.416 190 Q HA 0.470 4.810 4.340 -0.000 0.000 0.281 190 Q C -0.218 175.800 176.000 0.030 0.000 1.067 190 Q CA 0.060 55.908 55.803 0.075 0.000 0.809 190 Q CB 2.261 31.030 28.738 0.051 0.000 1.418 190 Q HN 0.301 nan 8.270 nan 0.000 0.411 191 G N 2.148 110.954 108.800 0.010 0.000 2.499 191 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.232 191 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.232 191 G C -0.632 174.249 174.900 -0.032 0.000 1.251 191 G CA 0.023 45.114 45.100 -0.015 0.000 0.917 191 G HN 0.751 nan 8.290 nan 0.000 0.580 192 E N 1.596 121.767 120.200 -0.047 0.000 2.480 192 E HA 0.379 4.729 4.350 -0.000 0.000 0.258 192 E C 1.383 177.939 176.600 -0.075 0.000 0.984 192 E CA 1.219 57.583 56.400 -0.059 0.000 0.930 192 E CB -0.455 29.206 29.700 -0.066 0.000 0.936 192 E HN 2.367 nan 8.360 nan 0.000 0.466 193 G N 3.900 112.656 108.800 -0.073 0.000 2.160 193 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.251 193 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.251 193 G C 0.111 174.951 174.900 -0.099 0.000 1.008 193 G CA 0.478 45.525 45.100 -0.088 0.000 0.724 193 G HN 0.700 nan 8.290 nan 0.000 0.514 194 E N 0.971 121.122 120.200 -0.081 0.000 2.558 194 E HA 0.236 4.586 4.350 -0.000 0.000 0.255 194 E C 0.715 177.194 176.600 -0.201 0.000 0.968 194 E CA 0.505 56.854 56.400 -0.086 0.000 0.939 194 E CB 0.225 29.902 29.700 -0.038 0.000 0.921 194 E HN 0.263 nan 8.360 nan 0.000 0.477 195 T N 3.358 117.715 114.554 -0.329 0.000 2.930 195 T HA 0.076 4.426 4.350 -0.000 0.000 0.306 195 T C -0.081 174.064 174.700 -0.925 0.000 1.045 195 T CA -0.688 61.064 62.100 -0.580 0.000 1.134 195 T CB 0.907 69.359 68.868 -0.693 0.000 0.961 195 T HN 0.267 nan 8.240 nan 0.000 0.545 196 V N 4.291 123.808 119.914 -0.663 0.000 2.585 196 V HA 0.187 4.307 4.120 -0.000 0.000 0.296 196 V C -0.264 175.280 176.094 -0.917 0.000 1.035 196 V CA 0.244 62.163 62.300 -0.636 0.000 1.084 196 V CB -0.574 30.962 31.823 -0.479 0.000 0.953 196 V HN 0.613 nan 8.190 nan 0.000 0.483 197 F N 4.646 124.392 119.950 -0.340 0.000 2.508 197 F HA 0.721 5.248 4.527 -0.000 0.000 0.325 197 F C -0.203 175.472 175.800 -0.209 0.000 1.090 197 F CA -0.961 56.887 58.000 -0.253 0.000 0.945 197 F CB 1.415 40.347 39.000 -0.115 0.000 1.156 197 F HN 0.242 nan 8.300 nan 0.000 0.463 198 F N 0.559 120.689 119.950 0.300 0.000 2.541 198 F HA 0.499 5.025 4.527 -0.001 0.000 0.331 198 F C -0.257 175.591 175.800 0.080 0.000 1.057 198 F CA -1.117 57.010 58.000 0.211 0.000 0.975 198 F CB 1.310 40.498 39.000 0.312 0.000 1.246 198 F HN 0.265 nan 8.300 nan 0.000 0.484 199 D N 0.922 121.472 120.400 0.250 0.000 2.649 199 D HA 0.586 5.226 4.640 -0.000 0.000 0.249 199 D C -1.227 175.098 176.300 0.042 0.000 1.112 199 D CA -0.130 53.867 54.000 -0.005 0.000 0.850 199 D CB 1.209 42.023 40.800 0.023 0.000 1.399 199 D HN 0.271 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.937 119.950 -0.022 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.957 58.000 -0.071 0.000 1.383 200 F CB 0.000 38.918 39.000 -0.136 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574