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 2v46_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MTLKELYAET RSHMQKSLEV LEHNLAGLRT GRANPALLLH LKVEYYGAHV DATA SEQUENCE PLNQIATVTA PDPRTLVVQS WDQNALKAIE KAIRDSDLGL NPSNKGDALY DATA SEQUENCE INIPPLTEER RKDLVRAVRQ YAEEGRVAIR NIRREALDKL KKLAKELHLS DATA SEQUENCE EDETKRAEAE IQKITDEFIA KADQLAEKKE QEILG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 T N -1.866 112.659 114.554 -0.048 0.000 2.802 2 T HA 0.524 4.874 4.350 0.000 0.000 0.311 2 T C 0.242 174.873 174.700 -0.115 0.000 1.405 2 T CA -0.898 61.159 62.100 -0.071 0.000 1.016 2 T CB 1.571 70.392 68.868 -0.078 0.000 1.352 2 T HN -0.042 nan 8.240 nan 0.000 0.498 3 L N 0.400 121.509 121.223 -0.190 0.000 2.081 3 L HA 0.036 4.376 4.340 0.000 0.000 0.212 3 L C 2.672 179.176 176.870 -0.611 0.000 1.080 3 L CA 1.767 56.343 54.840 -0.440 0.000 0.754 3 L CB -1.127 40.540 42.059 -0.655 0.000 0.893 3 L HN 0.794 nan 8.230 nan 0.000 0.433 4 K N 0.542 120.710 120.400 -0.388 0.000 1.987 4 K HA -0.211 4.109 4.320 0.000 0.000 0.216 4 K C 2.033 178.547 176.600 -0.145 0.000 1.051 4 K CA 1.907 58.035 56.287 -0.265 0.000 0.942 4 K CB -0.229 32.179 32.500 -0.154 0.000 0.722 4 K HN 0.405 nan 8.250 nan 0.000 0.444 5 E N 0.035 120.180 120.200 -0.093 0.000 2.274 5 E HA -0.111 4.239 4.350 0.000 0.000 0.194 5 E C 2.017 178.610 176.600 -0.011 0.000 0.996 5 E CA 0.546 56.922 56.400 -0.039 0.000 0.840 5 E CB -0.013 29.667 29.700 -0.034 0.000 0.772 5 E HN 0.319 nan 8.360 nan 0.000 0.491 6 L N 0.065 121.283 121.223 -0.009 0.000 2.023 6 L HA -0.149 4.191 4.340 0.000 0.000 0.205 6 L C 1.912 178.883 176.870 0.169 0.000 1.073 6 L CA 1.004 55.878 54.840 0.057 0.000 0.745 6 L CB -0.135 41.973 42.059 0.082 0.000 0.900 6 L HN 0.106 nan 8.230 nan 0.000 0.435 7 Y N 0.152 120.430 120.300 -0.037 0.000 2.538 7 Y HA -0.221 4.329 4.550 0.000 0.000 0.287 7 Y C 2.324 178.204 175.900 -0.033 0.000 1.157 7 Y CA 0.690 58.771 58.100 -0.033 0.000 1.338 7 Y CB -1.081 37.368 38.460 -0.018 0.000 0.970 7 Y HN 0.314 nan 8.280 nan 0.000 0.564 8 A N -0.823 122.076 122.820 0.131 0.000 2.140 8 A HA 0.079 4.399 4.320 0.000 0.000 0.209 8 A C 1.708 179.310 177.584 0.030 0.000 1.181 8 A CA 0.055 52.131 52.037 0.064 0.000 0.824 8 A CB -0.047 18.982 19.000 0.049 0.000 0.879 8 A HN 0.326 nan 8.150 nan 0.000 0.480 9 E N -0.074 120.140 120.200 0.023 0.000 2.463 9 E HA 0.040 4.390 4.350 0.000 0.000 0.191 9 E C 0.569 177.158 176.600 -0.018 0.000 1.083 9 E CA 0.508 56.911 56.400 0.005 0.000 0.872 9 E CB 0.092 29.766 29.700 -0.044 0.000 0.966 9 E HN 0.502 nan 8.360 nan 0.000 0.491 10 T N -0.289 114.242 114.554 -0.038 0.000 3.019 10 T HA 0.031 4.381 4.350 0.000 0.000 0.247 10 T C 1.593 176.154 174.700 -0.232 0.000 0.992 10 T CA -0.118 61.923 62.100 -0.098 0.000 1.036 10 T CB 0.281 69.087 68.868 -0.105 0.000 1.063 10 T HN 0.014 nan 8.240 nan 0.000 0.476 11 R N 1.056 121.444 120.500 -0.188 0.000 2.323 11 R HA 0.215 4.555 4.340 0.000 0.000 0.198 11 R C 1.891 178.087 176.300 -0.174 0.000 0.988 11 R CA 0.693 56.636 56.100 -0.263 0.000 1.041 11 R CB 0.039 30.313 30.300 -0.043 0.000 0.926 11 R HN 0.168 nan 8.270 nan 0.000 0.476 12 S N -1.704 113.935 115.700 -0.101 0.000 2.665 12 S HA 0.050 4.520 4.470 0.000 0.000 0.240 12 S C 1.037 175.622 174.600 -0.026 0.000 1.081 12 S CA -0.183 58.005 58.200 -0.019 0.000 0.887 12 S CB 0.085 63.311 63.200 0.043 0.000 0.805 12 S HN 0.462 nan 8.310 nan 0.000 0.486 13 H N 0.454 119.441 119.070 -0.139 0.000 2.548 13 H HA 0.357 4.913 4.556 0.000 0.000 0.268 13 H C 1.701 176.937 175.328 -0.152 0.000 0.975 13 H CA 1.055 57.036 56.048 -0.113 0.000 1.195 13 H CB 0.153 29.861 29.762 -0.089 0.000 1.397 13 H HN 0.320 nan 8.280 nan 0.000 0.572 14 M N -1.043 118.413 119.600 -0.240 0.000 2.516 14 M HA -0.037 4.443 4.480 0.000 0.000 0.259 14 M C 1.951 178.174 176.300 -0.128 0.000 1.146 14 M CA 0.406 55.492 55.300 -0.357 0.000 1.122 14 M CB 0.314 32.387 32.600 -0.879 0.000 1.341 14 M HN 0.167 nan 8.290 nan 0.000 0.478 15 Q N 1.901 121.635 119.800 -0.110 0.000 1.985 15 Q HA -0.206 4.134 4.340 0.000 0.000 0.207 15 Q C 1.591 177.730 176.000 0.231 0.000 0.996 15 Q CA 2.270 58.283 55.803 0.351 0.000 0.851 15 Q CB -0.133 28.721 28.738 0.193 0.000 0.921 15 Q HN 0.362 nan 8.270 nan 0.000 0.418 16 K N 0.088 120.528 120.400 0.066 0.000 2.015 16 K HA -0.202 4.118 4.320 0.000 0.000 0.216 16 K C 2.194 178.815 176.600 0.036 0.000 1.052 16 K CA 1.966 58.261 56.287 0.014 0.000 0.937 16 K CB -0.675 31.785 32.500 -0.067 0.000 0.719 16 K HN 0.454 nan 8.250 nan 0.000 0.446 17 S N 1.352 117.075 115.700 0.037 0.000 2.423 17 S HA -0.201 4.269 4.470 0.000 0.000 0.238 17 S C 1.940 176.596 174.600 0.093 0.000 1.028 17 S CA 1.468 59.701 58.200 0.055 0.000 1.000 17 S CB -0.403 62.834 63.200 0.061 0.000 0.797 17 S HN 0.264 nan 8.310 nan 0.000 0.487 18 L N 1.623 122.940 121.223 0.157 0.000 2.068 18 L HA 0.165 4.505 4.340 0.000 0.000 0.204 18 L C 2.246 179.155 176.870 0.065 0.000 1.076 18 L CA 1.540 56.455 54.840 0.126 0.000 0.753 18 L CB -1.237 40.914 42.059 0.153 0.000 0.910 18 L HN 0.298 nan 8.230 nan 0.000 0.439 19 E N -0.037 120.203 120.200 0.067 0.000 2.054 19 E HA -0.334 4.016 4.350 0.000 0.000 0.225 19 E C 2.083 178.696 176.600 0.022 0.000 1.048 19 E CA 2.916 59.337 56.400 0.035 0.000 0.899 19 E CB -0.846 28.860 29.700 0.010 0.000 0.801 19 E HN 0.506 nan 8.360 nan 0.000 0.495 20 V N 0.363 120.272 119.914 -0.009 0.000 2.357 20 V HA -0.322 3.798 4.120 0.000 0.000 0.257 20 V C 2.370 178.467 176.094 0.004 0.000 1.082 20 V CA 2.114 64.408 62.300 -0.010 0.000 1.078 20 V CB -1.080 30.729 31.823 -0.023 0.000 0.663 20 V HN 0.198 nan 8.190 nan 0.000 0.455 21 L N 1.514 122.740 121.223 0.005 0.000 1.956 21 L HA -0.235 4.105 4.340 0.000 0.000 0.216 21 L C 2.712 179.566 176.870 -0.026 0.000 1.073 21 L CA 2.632 57.467 54.840 -0.009 0.000 0.762 21 L CB -0.984 41.090 42.059 0.025 0.000 0.889 21 L HN 0.537 nan 8.230 nan 0.000 0.433 22 E N -1.531 118.678 120.200 0.015 0.000 2.068 22 E HA -0.396 3.954 4.350 0.000 0.000 0.207 22 E C 2.136 178.754 176.600 0.031 0.000 1.032 22 E CA 1.765 58.188 56.400 0.038 0.000 0.839 22 E CB -0.668 29.080 29.700 0.080 0.000 0.758 22 E HN 0.701 nan 8.360 nan 0.000 0.457 23 H N 1.636 120.650 119.070 -0.095 0.000 2.292 23 H HA -0.139 4.417 4.556 0.000 0.000 0.292 23 H C 1.390 176.536 175.328 -0.304 0.000 1.100 23 H CA 2.151 58.025 56.048 -0.290 0.000 1.238 23 H CB -0.158 29.382 29.762 -0.370 0.000 1.355 23 H HN 0.078 nan 8.280 nan 0.000 0.484 24 N N 0.232 118.668 118.700 -0.440 0.000 2.501 24 N HA -0.021 4.719 4.740 0.000 0.000 0.195 24 N C 1.194 176.394 175.510 -0.516 0.000 1.213 24 N CA 0.584 53.199 53.050 -0.724 0.000 0.864 24 N CB 0.329 38.056 38.487 -1.267 0.000 0.999 24 N HN 0.480 nan 8.380 nan 0.000 0.454 25 L N -0.603 120.476 121.223 -0.240 0.000 2.433 25 L HA 0.249 4.589 4.340 0.000 0.000 0.200 25 L C 2.314 179.158 176.870 -0.044 0.000 1.059 25 L CA 0.301 55.100 54.840 -0.069 0.000 0.835 25 L CB -0.513 41.538 42.059 -0.013 0.000 1.076 25 L HN -0.033 nan 8.230 nan 0.000 0.481 26 A N 0.940 123.736 122.820 -0.039 0.000 1.940 26 A HA -0.131 4.189 4.320 0.000 0.000 0.219 26 A C 2.154 179.725 177.584 -0.023 0.000 1.176 26 A CA 1.735 53.778 52.037 0.009 0.000 0.631 26 A CB -1.277 17.787 19.000 0.107 0.000 0.814 26 A HN 0.436 nan 8.150 nan 0.000 0.446 27 G N -1.112 107.620 108.800 -0.114 0.000 2.740 27 G HA2 0.222 4.182 3.960 0.000 0.000 0.208 27 G HA3 0.222 4.182 3.960 0.000 0.000 0.208 27 G C 0.383 175.256 174.900 -0.045 0.000 1.148 27 G CA 0.101 45.131 45.100 -0.118 0.000 0.795 27 G HN 0.401 nan 8.290 nan 0.000 0.526 28 L N 0.352 121.566 121.223 -0.016 0.000 2.322 28 L HA 0.334 4.674 4.340 0.000 0.000 0.281 28 L C 0.641 177.524 176.870 0.021 0.000 1.014 28 L CA -1.166 53.689 54.840 0.024 0.000 0.815 28 L CB 1.773 43.869 42.059 0.061 0.000 1.247 28 L HN 0.189 nan 8.230 nan 0.000 0.421 29 R N 0.804 121.318 120.500 0.023 0.000 4.647 29 R HA -0.045 4.295 4.340 0.000 0.000 0.160 29 R C 0.706 177.017 176.300 0.018 0.000 2.111 29 R CA 0.129 56.240 56.100 0.019 0.000 1.600 29 R CB -1.517 28.794 30.300 0.019 0.000 1.317 29 R HN 0.696 nan 8.270 nan 0.000 0.797 30 T N -1.969 112.596 114.554 0.018 0.000 3.141 30 T HA 0.036 4.386 4.350 0.000 0.000 0.391 30 T C 1.800 176.508 174.700 0.013 0.000 1.170 30 T CA 0.171 62.281 62.100 0.016 0.000 1.054 30 T CB 0.206 69.083 68.868 0.016 0.000 1.487 30 T HN 0.325 nan 8.240 nan 0.000 0.530 31 G N -0.798 108.009 108.800 0.012 0.000 2.653 31 G HA2 -0.100 3.860 3.960 0.000 0.000 0.212 31 G HA3 -0.100 3.860 3.960 0.000 0.000 0.212 31 G C 0.897 175.803 174.900 0.011 0.000 1.138 31 G CA 0.396 45.502 45.100 0.010 0.000 0.782 31 G HN 0.887 nan 8.290 nan 0.000 0.535 32 R N -1.586 118.922 120.500 0.012 0.000 3.701 32 R HA -0.263 4.077 4.340 0.000 0.000 0.276 32 R C 1.238 177.545 176.300 0.012 0.000 1.150 32 R CA 0.394 56.502 56.100 0.012 0.000 0.763 32 R CB -1.671 28.638 30.300 0.014 0.000 1.147 32 R HN 0.403 nan 8.270 nan 0.000 0.489 33 A N 0.626 123.452 122.820 0.010 0.000 2.797 33 A HA 0.263 4.583 4.320 0.000 0.000 0.287 33 A C 0.018 177.606 177.584 0.007 0.000 1.369 33 A CA -0.123 51.920 52.037 0.010 0.000 0.968 33 A CB -0.034 18.972 19.000 0.009 0.000 1.069 33 A HN 0.362 nan 8.150 nan 0.000 0.571 34 N N -0.489 118.214 118.700 0.006 0.000 2.242 34 N HA 0.499 5.239 4.740 0.000 0.000 0.292 34 N C -2.199 173.311 175.510 -0.001 0.000 1.125 34 N CA -1.611 51.440 53.050 0.002 0.000 0.783 34 N CB 2.448 40.936 38.487 0.001 0.000 1.558 34 N HN -0.102 nan 8.380 nan 0.000 0.472 35 P HA 0.041 nan 4.420 nan 0.000 0.217 35 P C 0.732 178.017 177.300 -0.025 0.000 1.153 35 P CA 0.742 63.833 63.100 -0.014 0.000 0.843 35 P CB 0.104 31.794 31.700 -0.017 0.000 0.794 36 A N 1.388 124.186 122.820 -0.038 0.000 1.997 36 A HA -0.192 4.128 4.320 0.000 0.000 0.221 36 A C 2.158 179.717 177.584 -0.042 0.000 1.172 36 A CA 2.132 54.126 52.037 -0.073 0.000 0.645 36 A CB -1.803 17.149 19.000 -0.079 0.000 0.813 36 A HN 0.308 nan 8.150 nan 0.000 0.454 37 L N -2.429 118.792 121.223 -0.004 0.000 2.450 37 L HA -0.059 4.281 4.340 0.000 0.000 0.225 37 L C 1.639 178.527 176.870 0.030 0.000 1.145 37 L CA 1.553 56.406 54.840 0.023 0.000 0.801 37 L CB -0.656 41.412 42.059 0.015 0.000 0.924 37 L HN 0.337 nan 8.230 nan 0.000 0.447 38 L N -1.241 119.990 121.223 0.013 0.000 2.488 38 L HA 0.136 4.476 4.340 0.000 0.000 0.186 38 L C 2.326 179.211 176.870 0.025 0.000 1.124 38 L CA 0.627 55.479 54.840 0.019 0.000 0.838 38 L CB -0.659 41.402 42.059 0.004 0.000 1.107 38 L HN 0.344 nan 8.230 nan 0.000 0.494 39 L N -1.036 120.176 121.223 -0.018 0.000 2.186 39 L HA -0.337 4.003 4.340 0.000 0.000 0.221 39 L C 2.466 179.346 176.870 0.017 0.000 1.087 39 L CA 2.100 56.919 54.840 -0.034 0.000 0.794 39 L CB -1.648 40.355 42.059 -0.093 0.000 0.893 39 L HN 0.256 nan 8.230 nan 0.000 0.442 40 H N 0.218 119.307 119.070 0.033 0.000 2.390 40 H HA 0.012 4.568 4.556 0.000 0.000 0.298 40 H C 0.786 176.158 175.328 0.073 0.000 1.106 40 H CA 0.797 56.889 56.048 0.073 0.000 1.297 40 H CB -0.388 29.437 29.762 0.105 0.000 1.375 40 H HN 0.243 nan 8.280 nan 0.000 0.509 41 L N 2.537 123.869 121.223 0.181 0.000 2.822 41 L HA -0.182 4.158 4.340 0.000 0.000 0.288 41 L C 0.648 177.586 176.870 0.112 0.000 1.182 41 L CA 0.863 55.775 54.840 0.119 0.000 0.936 41 L CB -0.024 42.081 42.059 0.075 0.000 1.269 41 L HN 0.056 nan 8.230 nan 0.000 0.476 42 K N 3.955 124.432 120.400 0.129 0.000 2.171 42 K HA 0.244 4.564 4.320 0.000 0.000 0.274 42 K C -0.685 176.002 176.600 0.146 0.000 1.110 42 K CA -0.398 55.982 56.287 0.155 0.000 0.952 42 K CB 0.243 32.856 32.500 0.189 0.000 1.309 42 K HN 0.315 nan 8.250 nan 0.000 0.414 43 V N 2.723 122.698 119.914 0.101 0.000 2.408 43 V HA 0.035 4.155 4.120 0.000 0.000 0.267 43 V C 0.671 176.808 176.094 0.072 0.000 1.047 43 V CA -0.757 61.585 62.300 0.070 0.000 0.937 43 V CB 0.907 32.757 31.823 0.044 0.000 0.999 43 V HN 0.599 nan 8.190 nan 0.000 0.472 44 E N 4.240 124.438 120.200 -0.005 0.000 2.383 44 E HA 0.040 4.390 4.350 0.000 0.000 0.257 44 E C -1.398 175.264 176.600 0.103 0.000 1.079 44 E CA 0.438 56.796 56.400 -0.071 0.000 0.934 44 E CB 0.154 29.748 29.700 -0.177 0.000 0.978 44 E HN 0.645 nan 8.360 nan 0.000 0.462 45 Y N 3.880 124.176 120.300 -0.008 0.000 2.479 45 Y HA 0.134 4.684 4.550 0.000 0.000 0.338 45 Y C -0.365 175.621 175.900 0.143 0.000 1.055 45 Y CA -0.748 57.374 58.100 0.036 0.000 1.023 45 Y CB 0.942 39.391 38.460 -0.018 0.000 1.287 45 Y HN 0.608 nan 8.280 nan 0.000 0.447 46 Y N 4.319 124.375 120.300 -0.407 0.000 3.515 46 Y HA -0.333 4.217 4.550 0.000 0.000 0.214 46 Y C 1.326 177.182 175.900 -0.072 0.000 1.166 46 Y CA 1.072 59.017 58.100 -0.258 0.000 1.435 46 Y CB -0.887 37.454 38.460 -0.199 0.000 1.414 46 Y HN 1.164 nan 8.280 nan 0.000 0.608 47 G N -0.814 108.028 108.800 0.071 0.000 2.165 47 G HA2 0.102 4.062 3.960 0.000 0.000 0.226 47 G HA3 0.102 4.062 3.960 0.000 0.000 0.226 47 G C -0.340 174.620 174.900 0.100 0.000 1.035 47 G CA -0.163 44.967 45.100 0.049 0.000 0.744 47 G HN 1.523 nan 8.290 nan 0.000 0.501 48 A N -0.219 122.680 122.820 0.133 0.000 2.534 48 A HA 0.599 4.919 4.320 0.000 0.000 0.300 48 A C -0.357 177.358 177.584 0.219 0.000 1.054 48 A CA -0.646 51.513 52.037 0.203 0.000 0.858 48 A CB 0.361 19.465 19.000 0.174 0.000 1.333 48 A HN 0.929 nan 8.150 nan 0.000 0.391 49 H N 1.189 120.306 119.070 0.078 0.000 3.342 49 H HA 0.271 4.827 4.556 0.000 0.000 0.237 49 H C 0.603 175.971 175.328 0.067 0.000 1.044 49 H CA 0.912 57.004 56.048 0.072 0.000 1.436 49 H CB -0.343 29.451 29.762 0.053 0.000 1.569 49 H HN 0.773 nan 8.280 nan 0.000 0.507 50 V N 2.624 122.637 119.914 0.165 0.000 2.350 50 V HA 0.389 4.509 4.120 0.000 0.000 0.276 50 V C -2.384 173.743 176.094 0.055 0.000 1.028 50 V CA -2.832 59.525 62.300 0.096 0.000 0.860 50 V CB 1.487 33.348 31.823 0.063 0.000 0.990 50 V HN 0.417 nan 8.190 nan 0.000 0.453 51 P HA -0.054 nan 4.420 nan 0.000 0.261 51 P C 1.057 178.359 177.300 0.004 0.000 1.165 51 P CA 0.344 63.473 63.100 0.049 0.000 0.759 51 P CB 1.059 32.789 31.700 0.051 0.000 0.772 52 L N 3.880 125.109 121.223 0.010 0.000 2.127 52 L HA -0.219 4.121 4.340 0.000 0.000 0.211 52 L C 1.851 178.696 176.870 -0.041 0.000 1.089 52 L CA 1.913 56.740 54.840 -0.022 0.000 0.757 52 L CB -0.537 41.519 42.059 -0.004 0.000 0.899 52 L HN 0.473 nan 8.230 nan 0.000 0.434 53 N N -1.465 117.214 118.700 -0.035 0.000 2.601 53 N HA -0.155 4.585 4.740 0.000 0.000 0.201 53 N C 1.071 176.545 175.510 -0.059 0.000 1.355 53 N CA 0.267 53.287 53.050 -0.050 0.000 0.880 53 N CB 0.144 38.592 38.487 -0.064 0.000 1.071 53 N HN 0.523 nan 8.380 nan 0.000 0.454 54 Q N -0.962 118.794 119.800 -0.074 0.000 2.101 54 Q HA 0.218 4.558 4.340 0.000 0.000 0.236 54 Q C 0.701 176.606 176.000 -0.158 0.000 0.772 54 Q CA -0.043 55.699 55.803 -0.102 0.000 0.944 54 Q CB 0.484 29.173 28.738 -0.081 0.000 1.171 54 Q HN 0.394 nan 8.270 nan 0.000 0.463 55 I N 0.167 120.639 120.570 -0.165 0.000 4.018 55 I HA 0.325 4.495 4.170 0.000 0.000 0.337 55 I C 0.112 176.142 176.117 -0.146 0.000 1.327 55 I CA 0.114 61.265 61.300 -0.248 0.000 1.100 55 I CB 0.838 38.646 38.000 -0.319 0.000 1.025 55 I HN 0.114 nan 8.210 nan 0.000 0.396 56 A N -1.186 121.594 122.820 -0.068 0.000 2.775 56 A HA 0.683 5.003 4.320 0.000 0.000 0.305 56 A C -0.908 176.710 177.584 0.057 0.000 1.082 56 A CA -0.437 51.622 52.037 0.037 0.000 0.591 56 A CB 0.463 19.471 19.000 0.014 0.000 1.472 56 A HN -0.104 nan 8.150 nan 0.000 0.636 57 T N 0.952 115.558 114.554 0.086 0.000 2.985 57 T HA 0.545 4.895 4.350 0.000 0.000 0.315 57 T C -1.077 173.628 174.700 0.008 0.000 1.001 57 T CA -0.247 61.890 62.100 0.062 0.000 1.016 57 T CB 0.991 69.936 68.868 0.128 0.000 0.993 57 T HN 0.824 nan 8.240 nan 0.000 0.454 58 V N 4.177 124.086 119.914 -0.009 0.000 2.439 58 V HA 0.799 4.919 4.120 0.000 0.000 0.282 58 V C 0.348 176.430 176.094 -0.020 0.000 1.039 58 V CA -0.580 61.706 62.300 -0.023 0.000 0.913 58 V CB 1.365 33.174 31.823 -0.023 0.000 0.983 58 V HN 1.079 nan 8.190 nan 0.000 0.460 59 T N 1.503 116.043 114.554 -0.024 0.000 3.578 59 T HA 0.611 4.961 4.350 0.000 0.000 0.329 59 T C -0.476 174.219 174.700 -0.008 0.000 0.913 59 T CA -0.194 61.897 62.100 -0.015 0.000 1.029 59 T CB 0.904 69.764 68.868 -0.014 0.000 1.045 59 T HN 1.059 nan 8.240 nan 0.000 0.460 60 A N 5.049 127.870 122.820 0.002 0.000 2.522 60 A HA 0.519 4.839 4.320 0.000 0.000 0.256 60 A C -1.037 176.561 177.584 0.023 0.000 1.086 60 A CA -0.880 51.166 52.037 0.016 0.000 0.763 60 A CB -0.266 18.744 19.000 0.016 0.000 1.024 60 A HN 0.654 nan 8.150 nan 0.000 0.502 61 P HA -0.120 nan 4.420 nan 0.000 0.212 61 P C 0.325 177.644 177.300 0.031 0.000 1.178 61 P CA 1.836 64.964 63.100 0.047 0.000 0.915 61 P CB 0.110 31.863 31.700 0.090 0.000 0.788 62 D N -4.065 116.354 120.400 0.031 0.000 2.727 62 D HA 0.195 4.835 4.640 0.000 0.000 0.264 62 D C -2.248 174.063 176.300 0.018 0.000 1.101 62 D CA -1.772 52.240 54.000 0.019 0.000 1.122 62 D CB 0.051 40.860 40.800 0.015 0.000 1.390 62 D HN -0.191 nan 8.370 nan 0.000 0.606 63 P HA -0.034 nan 4.420 nan 0.000 0.213 63 P C 1.239 178.548 177.300 0.015 0.000 1.170 63 P CA 1.329 64.436 63.100 0.012 0.000 0.898 63 P CB 0.083 31.787 31.700 0.008 0.000 0.787 64 R N -0.933 119.575 120.500 0.013 0.000 2.388 64 R HA -0.013 4.327 4.340 0.000 0.000 0.233 64 R C -0.003 176.312 176.300 0.024 0.000 1.156 64 R CA 1.240 57.349 56.100 0.014 0.000 1.036 64 R CB -1.002 29.302 30.300 0.007 0.000 0.847 64 R HN 0.272 nan 8.270 nan 0.000 0.483 65 T N -1.807 112.768 114.554 0.035 0.000 2.733 65 T HA 0.478 4.828 4.350 0.000 0.000 0.312 65 T C -1.645 173.092 174.700 0.062 0.000 1.590 65 T CA -0.832 61.302 62.100 0.056 0.000 1.005 65 T CB 1.410 70.326 68.868 0.080 0.000 1.528 65 T HN -0.189 nan 8.240 nan 0.000 0.496 66 L N 1.379 122.643 121.223 0.069 0.000 2.333 66 L HA 0.905 5.245 4.340 0.000 0.000 0.263 66 L C -0.592 176.293 176.870 0.025 0.000 1.014 66 L CA -1.015 53.849 54.840 0.040 0.000 0.820 66 L CB 1.949 44.018 42.059 0.017 0.000 1.352 66 L HN 0.620 nan 8.230 nan 0.000 0.421 67 V N -1.025 118.865 119.914 -0.040 0.000 2.577 67 V HA 0.679 4.799 4.120 0.000 0.000 0.303 67 V C -0.674 175.336 176.094 -0.140 0.000 1.042 67 V CA -0.657 61.543 62.300 -0.167 0.000 0.872 67 V CB 1.768 33.448 31.823 -0.239 0.000 0.998 67 V HN 0.395 nan 8.190 nan 0.000 0.423 68 V N 4.837 124.656 119.914 -0.158 0.000 2.184 68 V HA 0.287 4.407 4.120 0.000 0.000 0.262 68 V C 0.837 176.860 176.094 -0.119 0.000 1.209 68 V CA -0.111 62.128 62.300 -0.101 0.000 1.070 68 V CB 0.167 31.949 31.823 -0.068 0.000 1.244 68 V HN 1.021 nan 8.190 nan 0.000 0.477 69 Q N 1.687 121.411 119.800 -0.128 0.000 2.667 69 Q HA -0.011 4.329 4.340 0.000 0.000 0.185 69 Q C 1.003 176.945 176.000 -0.096 0.000 1.117 69 Q CA 0.032 55.738 55.803 -0.162 0.000 0.937 69 Q CB -0.063 28.556 28.738 -0.197 0.000 1.710 69 Q HN 0.688 nan 8.270 nan 0.000 0.447 70 S N 0.737 116.409 115.700 -0.046 0.000 2.898 70 S HA -0.066 4.404 4.470 0.000 0.000 0.324 70 S C 0.579 175.231 174.600 0.086 0.000 1.171 70 S CA -0.493 57.734 58.200 0.046 0.000 1.288 70 S CB -0.006 63.196 63.200 0.002 0.000 1.490 70 S HN 0.537 nan 8.310 nan 0.000 0.570 71 W N 3.278 124.534 121.300 -0.073 0.000 2.269 71 W HA -0.247 4.413 4.660 0.000 0.000 0.338 71 W C 1.395 177.886 176.519 -0.047 0.000 1.359 71 W CA 1.807 59.117 57.345 -0.058 0.000 1.186 71 W CB -1.058 28.366 29.460 -0.059 0.000 1.082 71 W HN 0.576 nan 8.180 nan 0.000 0.485 72 D N 0.906 121.449 120.400 0.238 0.000 2.401 72 D HA -0.045 4.595 4.640 0.000 0.000 0.254 72 D C 1.393 177.737 176.300 0.074 0.000 1.192 72 D CA 0.435 54.508 54.000 0.121 0.000 0.885 72 D CB 1.014 41.863 40.800 0.083 0.000 1.147 72 D HN 0.477 nan 8.370 nan 0.000 0.478 73 Q N 4.090 123.923 119.800 0.055 0.000 2.012 73 Q HA -0.338 4.002 4.340 0.000 0.000 0.211 73 Q C 1.240 177.268 176.000 0.047 0.000 1.009 73 Q CA 2.029 57.855 55.803 0.037 0.000 0.866 73 Q CB -0.565 28.192 28.738 0.031 0.000 0.945 73 Q HN 0.469 nan 8.270 nan 0.000 0.414 74 N N 1.860 120.596 118.700 0.060 0.000 2.060 74 N HA -0.235 4.505 4.740 0.000 0.000 0.195 74 N C 1.881 177.461 175.510 0.116 0.000 1.028 74 N CA 2.029 55.124 53.050 0.076 0.000 0.861 74 N CB -0.617 37.916 38.487 0.076 0.000 1.029 74 N HN 0.496 nan 8.380 nan 0.000 0.428 75 A N 1.103 124.000 122.820 0.129 0.000 1.859 75 A HA -0.192 4.128 4.320 0.000 0.000 0.218 75 A C 2.233 179.855 177.584 0.063 0.000 1.209 75 A CA 1.720 53.827 52.037 0.117 0.000 0.639 75 A CB -1.223 17.736 19.000 -0.069 0.000 0.835 75 A HN 0.335 nan 8.150 nan 0.000 0.450 76 L N -0.600 120.641 121.223 0.030 0.000 2.089 76 L HA -0.292 4.048 4.340 0.000 0.000 0.213 76 L C 2.361 179.250 176.870 0.032 0.000 1.079 76 L CA 2.350 57.199 54.840 0.015 0.000 0.758 76 L CB -0.308 41.752 42.059 0.001 0.000 0.891 76 L HN 0.265 nan 8.230 nan 0.000 0.433 77 K N 0.324 120.753 120.400 0.048 0.000 1.977 77 K HA -0.133 4.187 4.320 0.000 0.000 0.218 77 K C 1.934 178.569 176.600 0.059 0.000 1.051 77 K CA 1.779 58.095 56.287 0.049 0.000 0.953 77 K CB -1.256 31.276 32.500 0.052 0.000 0.727 77 K HN 0.453 nan 8.250 nan 0.000 0.445 78 A N 0.784 123.660 122.820 0.093 0.000 2.258 78 A HA 0.038 4.358 4.320 0.000 0.000 0.206 78 A C 1.987 179.633 177.584 0.103 0.000 1.222 78 A CA 0.475 52.576 52.037 0.107 0.000 0.822 78 A CB -0.752 18.340 19.000 0.153 0.000 0.804 78 A HN 0.230 nan 8.150 nan 0.000 0.483 79 I N -1.610 119.000 120.570 0.068 0.000 2.385 79 I HA -0.112 4.058 4.170 0.000 0.000 0.244 79 I C 2.383 178.518 176.117 0.030 0.000 1.089 79 I CA 1.001 62.323 61.300 0.037 0.000 1.410 79 I CB -0.214 37.791 38.000 0.007 0.000 1.117 79 I HN 0.445 nan 8.210 nan 0.000 0.429 80 E N 1.753 121.969 120.200 0.026 0.000 2.130 80 E HA -0.251 4.099 4.350 0.000 0.000 0.196 80 E C 1.465 178.081 176.600 0.027 0.000 0.998 80 E CA 1.163 57.577 56.400 0.024 0.000 0.806 80 E CB 0.079 29.793 29.700 0.023 0.000 0.738 80 E HN 0.294 nan 8.360 nan 0.000 0.459 81 K N -0.850 119.569 120.400 0.032 0.000 2.699 81 K HA -0.104 4.216 4.320 0.000 0.000 0.197 81 K C 0.645 177.261 176.600 0.028 0.000 1.017 81 K CA 0.425 56.730 56.287 0.030 0.000 1.006 81 K CB 0.137 32.658 32.500 0.035 0.000 0.819 81 K HN 0.158 nan 8.250 nan 0.000 0.493 82 A N -0.571 122.267 122.820 0.029 0.000 2.604 82 A HA 0.076 4.396 4.320 0.000 0.000 0.157 82 A C 1.246 178.848 177.584 0.031 0.000 1.680 82 A CA -0.389 51.666 52.037 0.030 0.000 1.227 82 A CB 0.409 19.429 19.000 0.034 0.000 1.493 82 A HN 0.095 nan 8.150 nan 0.000 0.453 83 I N 0.349 120.935 120.570 0.027 0.000 2.617 83 I HA -0.000 4.170 4.170 0.000 0.000 0.256 83 I C 2.238 178.370 176.117 0.025 0.000 1.167 83 I CA 0.977 62.292 61.300 0.026 0.000 1.469 83 I CB -1.003 37.009 38.000 0.020 0.000 1.098 83 I HN 0.312 nan 8.210 nan 0.000 0.436 84 R N 1.256 121.770 120.500 0.024 0.000 2.080 84 R HA -0.053 4.287 4.340 0.000 0.000 0.222 84 R C 1.168 177.482 176.300 0.023 0.000 1.107 84 R CA 0.949 57.062 56.100 0.023 0.000 0.980 84 R CB -0.208 30.105 30.300 0.022 0.000 0.879 84 R HN 0.289 nan 8.270 nan 0.000 0.439 85 D N 0.665 121.079 120.400 0.024 0.000 2.429 85 D HA -0.082 4.558 4.640 0.000 0.000 0.237 85 D C 0.031 176.347 176.300 0.027 0.000 1.045 85 D CA 0.740 54.754 54.000 0.025 0.000 0.974 85 D CB 0.030 40.845 40.800 0.025 0.000 0.871 85 D HN -0.059 nan 8.370 nan 0.000 0.525 86 S N 0.691 116.407 115.700 0.027 0.000 2.429 86 S HA 0.070 4.540 4.470 0.000 0.000 0.302 86 S C 1.067 175.680 174.600 0.023 0.000 1.115 86 S CA -0.956 57.260 58.200 0.026 0.000 1.095 86 S CB 0.871 64.087 63.200 0.026 0.000 0.987 86 S HN 0.169 nan 8.310 nan 0.000 0.474 87 D N 5.515 125.929 120.400 0.023 0.000 2.244 87 D HA -0.252 4.388 4.640 0.000 0.000 0.197 87 D C 1.674 177.985 176.300 0.018 0.000 1.006 87 D CA 1.250 55.262 54.000 0.020 0.000 0.888 87 D CB -0.447 40.365 40.800 0.020 0.000 0.912 87 D HN 0.465 nan 8.370 nan 0.000 0.452 88 L N 0.661 121.896 121.223 0.019 0.000 2.054 88 L HA -0.123 4.217 4.340 0.000 0.000 0.240 88 L C 2.323 179.203 176.870 0.016 0.000 1.107 88 L CA 2.789 57.639 54.840 0.018 0.000 0.833 88 L CB -1.672 40.398 42.059 0.018 0.000 0.929 88 L HN 0.629 nan 8.230 nan 0.000 0.447 89 G N -2.686 106.124 108.800 0.017 0.000 2.245 89 G HA2 -0.101 3.859 3.960 0.000 0.000 0.116 89 G HA3 -0.101 3.859 3.960 0.000 0.000 0.116 89 G C -0.062 174.848 174.900 0.016 0.000 1.054 89 G CA -0.100 45.010 45.100 0.016 0.000 0.728 89 G HN 0.214 nan 8.290 nan 0.000 0.483 90 L N -0.730 120.503 121.223 0.018 0.000 2.578 90 L HA 0.773 5.113 4.340 0.000 0.000 0.259 90 L C 0.291 177.174 176.870 0.022 0.000 1.082 90 L CA -1.207 53.645 54.840 0.020 0.000 0.843 90 L CB 1.631 43.703 42.059 0.022 0.000 1.535 90 L HN 0.128 nan 8.230 nan 0.000 0.510 91 N N -0.617 118.098 118.700 0.025 0.000 2.616 91 N HA 0.303 5.043 4.740 0.000 0.000 0.281 91 N C -2.547 172.986 175.510 0.037 0.000 1.145 91 N CA -0.640 52.426 53.050 0.028 0.000 0.919 91 N CB 2.293 40.794 38.487 0.024 0.000 1.509 91 N HN 0.111 nan 8.380 nan 0.000 0.537 92 P HA 0.397 nan 4.420 nan 0.000 0.338 92 P C -0.807 176.536 177.300 0.071 0.000 1.417 92 P CA -0.209 62.923 63.100 0.053 0.000 0.868 92 P CB 0.417 32.137 31.700 0.034 0.000 2.131 93 S N -2.684 113.058 115.700 0.071 0.000 2.543 93 S HA 0.369 4.839 4.470 0.000 0.000 0.274 93 S C -0.865 173.771 174.600 0.060 0.000 1.149 93 S CA -0.773 57.480 58.200 0.089 0.000 0.866 93 S CB 0.206 63.516 63.200 0.183 0.000 1.111 93 S HN 0.094 nan 8.310 nan 0.000 0.457 94 N N 0.445 119.179 118.700 0.057 0.000 2.378 94 N HA 0.273 5.013 4.740 0.000 0.000 0.243 94 N C -0.831 174.707 175.510 0.047 0.000 1.137 94 N CA -0.278 52.795 53.050 0.038 0.000 0.862 94 N CB 0.305 38.812 38.487 0.032 0.000 1.116 94 N HN 0.457 nan 8.380 nan 0.000 0.499 95 K N 0.992 121.441 120.400 0.082 0.000 2.284 95 K HA 0.482 4.802 4.320 0.000 0.000 0.287 95 K C 0.886 177.519 176.600 0.054 0.000 1.081 95 K CA 0.072 56.427 56.287 0.114 0.000 0.910 95 K CB 0.011 32.679 32.500 0.281 0.000 1.088 95 K HN 0.290 nan 8.250 nan 0.000 0.478 96 G N 3.499 112.318 108.800 0.032 0.000 2.726 96 G HA2 -0.328 3.632 3.960 0.000 0.000 0.261 96 G HA3 -0.328 3.632 3.960 0.000 0.000 0.261 96 G C 0.289 175.162 174.900 -0.044 0.000 1.352 96 G CA 0.151 45.246 45.100 -0.007 0.000 0.906 96 G HN 0.845 nan 8.290 nan 0.000 0.566 97 D N 0.394 120.752 120.400 -0.070 0.000 2.407 97 D HA 0.310 4.950 4.640 0.000 0.000 0.234 97 D C 1.036 177.267 176.300 -0.116 0.000 1.029 97 D CA 1.455 55.406 54.000 -0.082 0.000 0.937 97 D CB -0.342 40.392 40.800 -0.111 0.000 0.882 97 D HN 1.193 nan 8.370 nan 0.000 0.531 98 A N -0.092 122.632 122.820 -0.160 0.000 2.344 98 A HA 0.716 5.036 4.320 0.000 0.000 0.307 98 A C -0.798 176.643 177.584 -0.238 0.000 1.151 98 A CA -0.841 51.051 52.037 -0.242 0.000 0.842 98 A CB 1.272 20.031 19.000 -0.403 0.000 1.350 98 A HN 0.190 nan 8.150 nan 0.000 0.459 99 L N 0.743 121.805 121.223 -0.267 0.000 2.372 99 L HA 0.356 4.696 4.340 0.000 0.000 0.273 99 L C -1.704 175.056 176.870 -0.183 0.000 0.989 99 L CA -0.300 54.444 54.840 -0.160 0.000 0.841 99 L CB 1.277 43.292 42.059 -0.073 0.000 1.225 99 L HN 0.663 nan 8.230 nan 0.000 0.414 100 Y N 4.419 124.715 120.300 -0.006 0.000 2.425 100 Y HA 0.478 5.028 4.550 0.000 0.000 0.347 100 Y C -0.103 175.795 175.900 -0.003 0.000 0.976 100 Y CA -0.591 57.505 58.100 -0.006 0.000 1.190 100 Y CB 0.723 39.178 38.460 -0.008 0.000 1.136 100 Y HN 0.323 nan 8.280 nan 0.000 0.517 101 I N 2.230 122.883 120.570 0.139 0.000 2.436 101 I HA 0.333 4.503 4.170 0.000 0.000 0.289 101 I C -0.164 175.995 176.117 0.071 0.000 1.010 101 I CA -1.179 60.170 61.300 0.083 0.000 1.098 101 I CB 1.377 39.406 38.000 0.048 0.000 1.266 101 I HN 0.400 nan 8.210 nan 0.000 0.434 102 N N 4.517 123.249 118.700 0.053 0.000 2.399 102 N HA 0.523 5.263 4.740 0.000 0.000 0.250 102 N C -0.621 174.906 175.510 0.029 0.000 1.272 102 N CA -0.226 52.846 53.050 0.037 0.000 0.928 102 N CB 0.816 39.317 38.487 0.024 0.000 1.158 102 N HN 0.689 nan 8.380 nan 0.000 0.463 103 I N -0.728 119.856 120.570 0.023 0.000 2.537 103 I HA 0.514 4.684 4.170 0.000 0.000 0.276 103 I C -2.702 173.423 176.117 0.013 0.000 1.063 103 I CA -1.847 59.464 61.300 0.018 0.000 1.144 103 I CB 1.924 39.935 38.000 0.019 0.000 1.252 103 I HN 0.319 nan 8.210 nan 0.000 0.480 104 P HA 0.419 nan 4.420 nan 0.000 0.266 104 P C -2.549 174.757 177.300 0.009 0.000 1.567 104 P CA -1.251 61.855 63.100 0.009 0.000 1.077 104 P CB 0.785 32.490 31.700 0.009 0.000 1.396 105 P HA 0.172 nan 4.420 nan 0.000 0.269 105 P C -0.330 176.973 177.300 0.006 0.000 1.217 105 P CA 0.178 63.283 63.100 0.007 0.000 0.783 105 P CB 1.223 32.927 31.700 0.006 0.000 0.898 106 L N -1.120 120.107 121.223 0.006 0.000 2.223 106 L HA 0.406 4.746 4.340 0.000 0.000 0.243 106 L C 1.113 177.986 176.870 0.004 0.000 1.105 106 L CA -1.048 53.795 54.840 0.005 0.000 0.943 106 L CB 1.061 43.124 42.059 0.006 0.000 1.542 106 L HN 0.361 nan 8.230 nan 0.000 0.437 107 T N -0.699 113.857 114.554 0.003 0.000 2.558 107 T HA -0.115 4.235 4.350 0.000 0.000 0.363 107 T C 1.049 175.751 174.700 0.002 0.000 1.069 107 T CA 0.800 62.901 62.100 0.002 0.000 1.057 107 T CB 0.318 69.187 68.868 0.002 0.000 0.997 107 T HN 0.666 nan 8.240 nan 0.000 0.548 108 E N -0.058 120.143 120.200 0.001 0.000 2.076 108 E HA -0.076 4.274 4.350 0.000 0.000 0.190 108 E C 2.057 178.657 176.600 -0.000 0.000 0.979 108 E CA 0.860 57.261 56.400 0.000 0.000 0.807 108 E CB -0.109 29.590 29.700 -0.000 0.000 0.761 108 E HN 0.666 nan 8.360 nan 0.000 0.454 109 E N 1.401 121.600 120.200 -0.000 0.000 2.219 109 E HA -0.222 4.128 4.350 0.000 0.000 0.198 109 E C 1.831 178.431 176.600 -0.000 0.000 0.998 109 E CA 1.131 57.530 56.400 -0.001 0.000 0.818 109 E CB -0.020 29.680 29.700 -0.001 0.000 0.741 109 E HN -0.053 nan 8.360 nan 0.000 0.477 110 R N -0.398 120.103 120.500 0.001 0.000 2.236 110 R HA 0.133 4.473 4.340 0.000 0.000 0.208 110 R C 1.849 178.151 176.300 0.003 0.000 1.036 110 R CA 0.638 56.740 56.100 0.003 0.000 1.001 110 R CB 0.101 30.404 30.300 0.005 0.000 0.896 110 R HN 0.046 nan 8.270 nan 0.000 0.464 111 R N -0.304 120.197 120.500 0.002 0.000 2.093 111 R HA 0.017 4.357 4.340 0.000 0.000 0.224 111 R C 1.653 177.951 176.300 -0.002 0.000 1.101 111 R CA 1.021 57.122 56.100 0.001 0.000 0.979 111 R CB -0.142 30.158 30.300 0.001 0.000 0.877 111 R HN 0.021 nan 8.270 nan 0.000 0.441 112 K N 1.093 121.490 120.400 -0.005 0.000 2.103 112 K HA -0.071 4.249 4.320 0.000 0.000 0.204 112 K C 1.310 177.903 176.600 -0.013 0.000 1.052 112 K CA 1.221 57.502 56.287 -0.010 0.000 0.945 112 K CB -0.249 32.245 32.500 -0.010 0.000 0.722 112 K HN 0.055 nan 8.250 nan 0.000 0.443 113 D N -0.655 119.740 120.400 -0.008 0.000 2.392 113 D HA -0.073 4.567 4.640 0.000 0.000 0.228 113 D C 0.974 177.272 176.300 -0.003 0.000 1.003 113 D CA 0.488 54.484 54.000 -0.007 0.000 0.917 113 D CB 0.281 41.080 40.800 -0.001 0.000 0.890 113 D HN 0.015 nan 8.370 nan 0.000 0.532 114 L N -1.483 119.739 121.223 -0.001 0.000 2.713 114 L HA 0.158 4.498 4.340 0.000 0.000 0.223 114 L C 1.533 178.406 176.870 0.005 0.000 1.040 114 L CA 0.465 55.310 54.840 0.009 0.000 0.894 114 L CB -0.051 42.017 42.059 0.015 0.000 1.361 114 L HN -0.147 nan 8.230 nan 0.000 0.490 115 V N 0.886 120.799 119.914 -0.002 0.000 2.379 115 V HA -0.131 3.989 4.120 0.000 0.000 0.245 115 V C 2.637 178.719 176.094 -0.021 0.000 1.044 115 V CA 1.859 64.157 62.300 -0.004 0.000 1.036 115 V CB -0.714 31.107 31.823 -0.003 0.000 0.664 115 V HN 0.370 nan 8.190 nan 0.000 0.453 116 R N 0.899 121.380 120.500 -0.031 0.000 2.073 116 R HA -0.083 4.257 4.340 0.000 0.000 0.234 116 R C 2.419 178.666 176.300 -0.088 0.000 1.134 116 R CA 1.538 57.609 56.100 -0.048 0.000 0.952 116 R CB -0.754 29.521 30.300 -0.043 0.000 0.850 116 R HN 0.499 nan 8.270 nan 0.000 0.433 117 A N 0.932 123.688 122.820 -0.107 0.000 2.015 117 A HA -0.063 4.257 4.320 0.000 0.000 0.219 117 A C 2.352 179.756 177.584 -0.300 0.000 1.163 117 A CA 1.029 52.937 52.037 -0.215 0.000 0.646 117 A CB -0.300 18.600 19.000 -0.167 0.000 0.806 117 A HN 0.116 nan 8.150 nan 0.000 0.448 118 V N -0.048 119.800 119.914 -0.110 0.000 2.407 118 V HA -0.129 3.991 4.120 0.000 0.000 0.245 118 V C 1.990 178.068 176.094 -0.026 0.000 1.041 118 V CA 1.502 63.798 62.300 -0.006 0.000 1.040 118 V CB -0.580 31.277 31.823 0.057 0.000 0.671 118 V HN 0.515 nan 8.190 nan 0.000 0.455 119 R N -0.094 120.380 120.500 -0.044 0.000 2.526 119 R HA -0.035 4.305 4.340 0.000 0.000 0.223 119 R C 1.574 177.837 176.300 -0.062 0.000 1.250 119 R CA 0.204 56.286 56.100 -0.031 0.000 1.227 119 R CB -0.011 30.274 30.300 -0.025 0.000 1.109 119 R HN 0.417 nan 8.270 nan 0.000 0.499 120 Q N -1.375 118.349 119.800 -0.126 0.000 2.471 120 Q HA 0.049 4.389 4.340 0.000 0.000 0.259 120 Q C 0.721 176.633 176.000 -0.146 0.000 0.850 120 Q CA 0.781 56.474 55.803 -0.185 0.000 0.981 120 Q CB 0.226 28.773 28.738 -0.320 0.000 1.180 120 Q HN 0.230 nan 8.270 nan 0.000 0.571 121 Y N 0.156 120.457 120.300 0.002 0.000 2.457 121 Y HA 0.292 4.842 4.550 0.000 0.000 0.292 121 Y C 2.039 177.944 175.900 0.008 0.000 1.125 121 Y CA 0.692 58.794 58.100 0.005 0.000 1.254 121 Y CB -0.616 37.844 38.460 0.000 0.000 1.012 121 Y HN 0.270 nan 8.280 nan 0.000 0.555 122 A N -0.185 122.708 122.820 0.122 0.000 1.978 122 A HA -0.215 4.105 4.320 0.000 0.000 0.220 122 A C 2.097 179.717 177.584 0.059 0.000 1.170 122 A CA 2.098 54.180 52.037 0.075 0.000 0.636 122 A CB -0.324 18.699 19.000 0.038 0.000 0.810 122 A HN 0.348 nan 8.150 nan 0.000 0.448 123 E N -0.121 120.107 120.200 0.047 0.000 2.079 123 E HA -0.015 4.335 4.350 0.000 0.000 0.191 123 E C 1.883 178.517 176.600 0.057 0.000 0.961 123 E CA 1.031 57.453 56.400 0.037 0.000 0.823 123 E CB -0.318 29.389 29.700 0.012 0.000 0.789 123 E HN 0.623 nan 8.360 nan 0.000 0.459 124 E N -0.282 119.965 120.200 0.079 0.000 2.187 124 E HA -0.205 4.145 4.350 0.000 0.000 0.199 124 E C 1.799 178.455 176.600 0.093 0.000 1.004 124 E CA 1.049 57.508 56.400 0.099 0.000 0.813 124 E CB -0.188 29.614 29.700 0.171 0.000 0.736 124 E HN 0.381 nan 8.360 nan 0.000 0.468 125 G N 0.933 109.794 108.800 0.101 0.000 2.439 125 G HA2 -0.191 3.769 3.960 0.000 0.000 0.212 125 G HA3 -0.191 3.769 3.960 0.000 0.000 0.212 125 G C 1.468 176.413 174.900 0.075 0.000 1.199 125 G CA 0.189 45.340 45.100 0.085 0.000 0.807 125 G HN 0.052 nan 8.290 nan 0.000 0.537 126 R N -0.066 120.473 120.500 0.065 0.000 2.112 126 R HA -0.119 4.221 4.340 0.000 0.000 0.242 126 R C 2.634 178.967 176.300 0.056 0.000 1.137 126 R CA 1.605 57.740 56.100 0.058 0.000 0.944 126 R CB -0.916 29.410 30.300 0.043 0.000 0.857 126 R HN 0.274 nan 8.270 nan 0.000 0.435 127 V N 1.073 121.017 119.914 0.049 0.000 2.255 127 V HA -0.280 3.840 4.120 0.000 0.000 0.247 127 V C 2.531 178.651 176.094 0.043 0.000 1.051 127 V CA 1.974 64.299 62.300 0.041 0.000 1.018 127 V CB -0.891 30.953 31.823 0.035 0.000 0.641 127 V HN 0.477 nan 8.190 nan 0.000 0.445 128 A N -0.399 122.450 122.820 0.050 0.000 1.971 128 A HA -0.274 4.046 4.320 0.000 0.000 0.222 128 A C 2.193 179.805 177.584 0.047 0.000 1.182 128 A CA 2.389 54.454 52.037 0.046 0.000 0.649 128 A CB -0.621 18.409 19.000 0.049 0.000 0.818 128 A HN 0.540 nan 8.150 nan 0.000 0.458 129 I N -1.816 118.791 120.570 0.061 0.000 2.193 129 I HA -0.210 3.960 4.170 0.000 0.000 0.240 129 I C 2.684 178.826 176.117 0.041 0.000 1.084 129 I CA 1.319 62.658 61.300 0.064 0.000 1.365 129 I CB -0.412 37.652 38.000 0.107 0.000 1.064 129 I HN 0.326 nan 8.210 nan 0.000 0.410 130 R N 0.732 121.255 120.500 0.039 0.000 2.174 130 R HA -0.259 4.081 4.340 0.000 0.000 0.253 130 R C 1.884 178.195 176.300 0.018 0.000 1.165 130 R CA 2.133 58.249 56.100 0.026 0.000 0.984 130 R CB -0.244 30.071 30.300 0.025 0.000 0.873 130 R HN 0.389 nan 8.270 nan 0.000 0.456 131 N N -0.139 118.574 118.700 0.022 0.000 2.250 131 N HA -0.007 4.733 4.740 0.000 0.000 0.181 131 N C 1.386 176.905 175.510 0.016 0.000 1.017 131 N CA 0.836 53.897 53.050 0.018 0.000 0.866 131 N CB 0.062 38.562 38.487 0.023 0.000 0.985 131 N HN 0.197 nan 8.380 nan 0.000 0.429 132 I N 0.044 120.627 120.570 0.021 0.000 3.164 132 I HA -0.142 4.028 4.170 0.000 0.000 0.278 132 I C 2.216 178.326 176.117 -0.013 0.000 1.320 132 I CA 0.606 61.917 61.300 0.018 0.000 1.422 132 I CB -0.056 37.953 38.000 0.017 0.000 1.066 132 I HN 0.128 nan 8.210 nan 0.000 0.503 133 R N 0.945 121.439 120.500 -0.010 0.000 2.087 133 R HA 0.029 4.369 4.340 0.000 0.000 0.213 133 R C 2.503 178.792 176.300 -0.018 0.000 1.137 133 R CA 0.226 56.313 56.100 -0.022 0.000 1.022 133 R CB -0.011 30.281 30.300 -0.013 0.000 0.920 133 R HN 0.121 nan 8.270 nan 0.000 0.451 134 R N 1.202 121.698 120.500 -0.008 0.000 2.097 134 R HA -0.184 4.156 4.340 0.000 0.000 0.236 134 R C 1.611 177.904 176.300 -0.011 0.000 1.135 134 R CA 2.295 58.390 56.100 -0.007 0.000 0.934 134 R CB -0.252 30.047 30.300 -0.001 0.000 0.846 134 R HN 0.293 nan 8.270 nan 0.000 0.431 135 E N -0.346 119.848 120.200 -0.009 0.000 2.333 135 E HA -0.165 4.185 4.350 0.000 0.000 0.198 135 E C 1.664 178.245 176.600 -0.032 0.000 1.007 135 E CA 0.830 57.221 56.400 -0.015 0.000 0.845 135 E CB 0.027 29.724 29.700 -0.005 0.000 0.766 135 E HN 0.500 nan 8.360 nan 0.000 0.507 136 A N 1.090 123.889 122.820 -0.035 0.000 1.832 136 A HA -0.117 4.203 4.320 0.000 0.000 0.214 136 A C 2.062 179.627 177.584 -0.031 0.000 1.242 136 A CA 0.640 52.650 52.037 -0.045 0.000 0.603 136 A CB -0.879 18.090 19.000 -0.051 0.000 0.902 136 A HN 0.223 nan 8.150 nan 0.000 0.455 137 L N 0.402 121.608 121.223 -0.028 0.000 2.171 137 L HA -0.304 4.036 4.340 0.000 0.000 0.216 137 L C 1.670 178.531 176.870 -0.016 0.000 1.084 137 L CA 2.709 57.537 54.840 -0.020 0.000 0.771 137 L CB -0.695 41.351 42.059 -0.022 0.000 0.890 137 L HN 0.513 nan 8.230 nan 0.000 0.437 138 D N -1.101 119.288 120.400 -0.018 0.000 2.144 138 D HA -0.163 4.477 4.640 0.000 0.000 0.200 138 D C 2.079 178.369 176.300 -0.018 0.000 0.978 138 D CA 1.191 55.181 54.000 -0.016 0.000 0.833 138 D CB -0.031 40.760 40.800 -0.016 0.000 0.961 138 D HN 0.331 nan 8.370 nan 0.000 0.470 139 K N -0.229 120.159 120.400 -0.021 0.000 2.366 139 K HA 0.012 4.332 4.320 0.000 0.000 0.198 139 K C 1.609 178.202 176.600 -0.012 0.000 1.044 139 K CA 0.118 56.392 56.287 -0.022 0.000 0.973 139 K CB 0.128 32.608 32.500 -0.034 0.000 0.767 139 K HN 0.100 nan 8.250 nan 0.000 0.475 140 L N 1.269 122.490 121.223 -0.004 0.000 2.313 140 L HA -0.038 4.302 4.340 0.000 0.000 0.214 140 L C 1.974 178.842 176.870 -0.003 0.000 1.119 140 L CA 1.489 56.336 54.840 0.011 0.000 0.809 140 L CB -0.098 41.974 42.059 0.021 0.000 0.933 140 L HN -0.041 nan 8.230 nan 0.000 0.449 141 K N -0.442 119.951 120.400 -0.012 0.000 1.974 141 K HA -0.167 4.153 4.320 0.000 0.000 0.211 141 K C 2.118 178.701 176.600 -0.029 0.000 1.039 141 K CA 0.893 57.168 56.287 -0.020 0.000 0.947 141 K CB -0.228 32.261 32.500 -0.019 0.000 0.735 141 K HN -0.008 nan 8.250 nan 0.000 0.441 142 K N 1.791 122.176 120.400 -0.025 0.000 2.286 142 K HA -0.174 4.146 4.320 0.000 0.000 0.203 142 K C 2.028 178.610 176.600 -0.030 0.000 1.045 142 K CA 0.903 57.174 56.287 -0.027 0.000 0.935 142 K CB -0.364 32.124 32.500 -0.020 0.000 0.737 142 K HN 0.313 nan 8.250 nan 0.000 0.460 143 L N 0.306 121.514 121.223 -0.025 0.000 1.913 143 L HA -0.145 4.195 4.340 0.000 0.000 0.217 143 L C 2.027 178.875 176.870 -0.036 0.000 1.086 143 L CA 1.778 56.604 54.840 -0.022 0.000 0.772 143 L CB -0.679 41.374 42.059 -0.011 0.000 0.887 143 L HN 0.141 nan 8.230 nan 0.000 0.432 144 A N -0.900 121.897 122.820 -0.039 0.000 2.272 144 A HA -0.226 4.094 4.320 0.000 0.000 0.213 144 A C 2.184 179.682 177.584 -0.143 0.000 1.183 144 A CA 1.659 53.658 52.037 -0.063 0.000 0.719 144 A CB -0.559 18.415 19.000 -0.043 0.000 0.771 144 A HN 0.560 nan 8.150 nan 0.000 0.484 145 K N -0.993 119.328 120.400 -0.131 0.000 2.352 145 K HA 0.044 4.364 4.320 0.000 0.000 0.194 145 K C 1.792 178.289 176.600 -0.172 0.000 1.038 145 K CA 0.711 56.884 56.287 -0.190 0.000 1.023 145 K CB 0.133 32.568 32.500 -0.107 0.000 0.840 145 K HN 0.685 nan 8.250 nan 0.000 0.519 146 E N 0.405 120.558 120.200 -0.079 0.000 2.052 146 E HA 0.028 4.378 4.350 0.000 0.000 0.192 146 E C 0.377 177.012 176.600 0.059 0.000 0.958 146 E CA -0.103 56.297 56.400 -0.000 0.000 0.835 146 E CB 0.104 29.806 29.700 0.004 0.000 0.811 146 E HN 0.095 nan 8.360 nan 0.000 0.462 147 L N 1.979 123.221 121.223 0.032 0.000 2.461 147 L HA 0.094 4.434 4.340 0.000 0.000 0.272 147 L C -0.782 176.127 176.870 0.065 0.000 1.197 147 L CA -0.282 54.602 54.840 0.072 0.000 0.836 147 L CB 0.466 42.539 42.059 0.023 0.000 1.105 147 L HN 0.334 nan 8.230 nan 0.000 0.477 148 H N 4.448 123.513 119.070 -0.008 0.000 2.488 148 H HA 0.553 5.109 4.556 0.000 0.000 0.322 148 H C -0.329 174.996 175.328 -0.004 0.000 1.078 148 H CA -0.151 55.894 56.048 -0.005 0.000 1.260 148 H CB 1.179 30.939 29.762 -0.005 0.000 1.425 148 H HN 0.432 nan 8.280 nan 0.000 0.471 149 L N 0.665 121.907 121.223 0.031 0.000 2.161 149 L HA 0.579 4.919 4.340 0.000 0.000 0.248 149 L C -0.207 176.675 176.870 0.021 0.000 1.088 149 L CA -1.107 53.747 54.840 0.025 0.000 0.987 149 L CB 1.565 43.626 42.059 0.002 0.000 1.563 149 L HN 0.474 nan 8.230 nan 0.000 0.472 150 S N -1.255 114.455 115.700 0.016 0.000 2.593 150 S HA 0.172 4.642 4.470 0.000 0.000 0.297 150 S C 0.486 175.090 174.600 0.006 0.000 1.112 150 S CA -0.681 57.528 58.200 0.015 0.000 1.043 150 S CB 1.928 65.138 63.200 0.018 0.000 1.054 150 S HN 0.657 nan 8.310 nan 0.000 0.516 151 E N 0.999 121.201 120.200 0.004 0.000 2.393 151 E HA -0.220 4.130 4.350 0.000 0.000 0.201 151 E C 0.480 177.083 176.600 0.005 0.000 1.025 151 E CA 1.443 57.843 56.400 0.001 0.000 0.856 151 E CB 0.015 29.716 29.700 0.001 0.000 0.771 151 E HN 0.736 nan 8.360 nan 0.000 0.526 152 D N -1.156 119.250 120.400 0.010 0.000 2.470 152 D HA -0.054 4.586 4.640 0.000 0.000 0.238 152 D C 1.331 177.642 176.300 0.019 0.000 1.054 152 D CA -0.105 53.903 54.000 0.013 0.000 0.896 152 D CB -0.408 40.400 40.800 0.013 0.000 1.118 152 D HN 0.168 nan 8.370 nan 0.000 0.497 153 E N 0.901 121.113 120.200 0.019 0.000 2.209 153 E HA -0.147 4.203 4.350 0.000 0.000 0.196 153 E C 2.178 178.798 176.600 0.032 0.000 0.993 153 E CA 1.835 58.250 56.400 0.024 0.000 0.819 153 E CB 0.030 29.742 29.700 0.020 0.000 0.745 153 E HN 0.466 nan 8.360 nan 0.000 0.477 154 T N -1.113 113.455 114.554 0.023 0.000 2.814 154 T HA -0.046 4.304 4.350 0.000 0.000 0.254 154 T C 1.796 176.514 174.700 0.029 0.000 1.037 154 T CA 0.582 62.697 62.100 0.026 0.000 1.143 154 T CB -0.077 68.795 68.868 0.006 0.000 0.866 154 T HN -0.048 nan 8.240 nan 0.000 0.431 155 K N 0.911 121.322 120.400 0.018 0.000 2.089 155 K HA -0.124 4.196 4.320 0.000 0.000 0.210 155 K C 2.776 179.389 176.600 0.020 0.000 1.048 155 K CA 1.603 57.898 56.287 0.013 0.000 0.926 155 K CB -0.232 32.273 32.500 0.009 0.000 0.714 155 K HN 0.403 nan 8.250 nan 0.000 0.448 156 R N 0.175 120.696 120.500 0.036 0.000 2.103 156 R HA -0.189 4.151 4.340 0.000 0.000 0.242 156 R C 2.393 178.738 176.300 0.076 0.000 1.142 156 R CA 1.509 57.641 56.100 0.053 0.000 0.960 156 R CB -0.477 29.864 30.300 0.068 0.000 0.858 156 R HN 0.229 nan 8.270 nan 0.000 0.439 157 A N 1.402 124.288 122.820 0.109 0.000 1.832 157 A HA -0.192 4.128 4.320 0.000 0.000 0.214 157 A C 2.135 179.725 177.584 0.011 0.000 1.204 157 A CA 1.232 53.367 52.037 0.164 0.000 0.606 157 A CB -0.579 18.535 19.000 0.190 0.000 0.849 157 A HN 0.301 nan 8.150 nan 0.000 0.445 158 E N 0.765 120.972 120.200 0.012 0.000 2.136 158 E HA -0.281 4.069 4.350 0.000 0.000 0.208 158 E C 1.990 178.562 176.600 -0.047 0.000 1.035 158 E CA 2.198 58.587 56.400 -0.018 0.000 0.838 158 E CB -0.472 29.224 29.700 -0.007 0.000 0.748 158 E HN 0.469 nan 8.360 nan 0.000 0.459 159 A N 0.226 123.021 122.820 -0.042 0.000 2.021 159 A HA -0.070 4.250 4.320 0.000 0.000 0.216 159 A C 2.022 179.552 177.584 -0.090 0.000 1.163 159 A CA 1.363 53.370 52.037 -0.050 0.000 0.676 159 A CB -0.347 18.637 19.000 -0.027 0.000 0.818 159 A HN 0.307 nan 8.150 nan 0.000 0.453 160 E N 0.720 120.836 120.200 -0.139 0.000 2.051 160 E HA -0.175 4.175 4.350 0.000 0.000 0.192 160 E C 1.750 178.165 176.600 -0.308 0.000 0.991 160 E CA 1.422 57.675 56.400 -0.245 0.000 0.799 160 E CB -0.293 29.151 29.700 -0.426 0.000 0.748 160 E HN 0.475 nan 8.360 nan 0.000 0.449 161 I N 0.587 120.956 120.570 -0.334 0.000 2.087 161 I HA -0.320 3.850 4.170 0.000 0.000 0.240 161 I C 2.492 178.523 176.117 -0.144 0.000 1.054 161 I CA 1.829 62.977 61.300 -0.252 0.000 1.311 161 I CB -1.206 36.697 38.000 -0.162 0.000 1.024 161 I HN 0.326 nan 8.210 nan 0.000 0.402 162 Q N 1.190 120.928 119.800 -0.103 0.000 2.112 162 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 162 Q C 2.183 178.155 176.000 -0.045 0.000 0.987 162 Q CA 2.184 57.953 55.803 -0.058 0.000 0.858 162 Q CB -0.326 28.386 28.738 -0.043 0.000 0.905 162 Q HN 0.371 nan 8.270 nan 0.000 0.420 163 K N -0.697 119.667 120.400 -0.060 0.000 2.211 163 K HA -0.061 4.259 4.320 0.000 0.000 0.203 163 K C 1.931 178.519 176.600 -0.021 0.000 1.050 163 K CA 0.993 57.259 56.287 -0.035 0.000 0.945 163 K CB -0.121 32.356 32.500 -0.039 0.000 0.732 163 K HN 0.314 nan 8.250 nan 0.000 0.451 164 I N 0.372 120.910 120.570 -0.053 0.000 2.277 164 I HA -0.223 3.947 4.170 0.000 0.000 0.243 164 I C 1.674 177.811 176.117 0.032 0.000 1.094 164 I CA 1.207 62.493 61.300 -0.022 0.000 1.393 164 I CB -0.135 37.803 38.000 -0.103 0.000 1.078 164 I HN 0.262 nan 8.210 nan 0.000 0.417 165 T N 0.363 114.914 114.554 -0.004 0.000 2.684 165 T HA -0.210 4.140 4.350 0.000 0.000 0.267 165 T C 1.454 176.201 174.700 0.078 0.000 1.036 165 T CA 1.648 63.767 62.100 0.031 0.000 1.148 165 T CB -0.366 68.502 68.868 -0.000 0.000 0.863 165 T HN 0.344 nan 8.240 nan 0.000 0.436 166 D N 0.678 121.106 120.400 0.046 0.000 2.117 166 D HA -0.101 4.539 4.640 0.000 0.000 0.197 166 D C 2.232 178.570 176.300 0.063 0.000 0.987 166 D CA 0.758 54.785 54.000 0.045 0.000 0.829 166 D CB -0.279 40.533 40.800 0.021 0.000 0.961 166 D HN 0.386 nan 8.370 nan 0.000 0.460 167 E N 0.190 120.438 120.200 0.080 0.000 2.077 167 E HA -0.170 4.180 4.350 0.000 0.000 0.193 167 E C 1.972 178.642 176.600 0.117 0.000 0.989 167 E CA 0.678 57.131 56.400 0.089 0.000 0.800 167 E CB -0.221 29.541 29.700 0.105 0.000 0.746 167 E HN 0.201 nan 8.360 nan 0.000 0.452 168 F N 0.653 120.601 119.950 -0.003 0.000 2.234 168 F HA -0.049 4.478 4.527 0.000 0.000 0.296 168 F C 2.320 178.124 175.800 0.006 0.000 1.089 168 F CA 0.381 58.383 58.000 0.003 0.000 1.343 168 F CB -0.112 38.891 39.000 0.005 0.000 1.040 168 F HN 0.037 nan 8.300 nan 0.000 0.498 169 I N 0.033 120.700 120.570 0.161 0.000 2.657 169 I HA -0.280 3.890 4.170 0.000 0.000 0.261 169 I C 2.355 178.486 176.117 0.023 0.000 1.212 169 I CA 1.400 62.751 61.300 0.085 0.000 1.453 169 I CB -1.478 36.564 38.000 0.070 0.000 1.092 169 I HN 0.117 nan 8.210 nan 0.000 0.452 170 A N -0.311 122.507 122.820 -0.003 0.000 1.898 170 A HA -0.125 4.195 4.320 0.000 0.000 0.214 170 A C 2.050 179.592 177.584 -0.071 0.000 1.183 170 A CA 0.711 52.731 52.037 -0.029 0.000 0.622 170 A CB -0.325 18.660 19.000 -0.025 0.000 0.824 170 A HN 0.083 nan 8.150 nan 0.000 0.444 171 K N 0.410 120.721 120.400 -0.149 0.000 2.643 171 K HA 0.137 4.457 4.320 0.000 0.000 0.193 171 K C 0.996 177.511 176.600 -0.142 0.000 1.027 171 K CA 0.780 56.942 56.287 -0.207 0.000 1.033 171 K CB -0.621 31.615 32.500 -0.440 0.000 0.827 171 K HN 0.502 nan 8.250 nan 0.000 0.500 172 A N -0.517 122.258 122.820 -0.074 0.000 1.976 172 A HA 0.079 4.399 4.320 0.000 0.000 0.199 172 A C 1.522 179.101 177.584 -0.007 0.000 2.152 172 A CA 0.341 52.363 52.037 -0.026 0.000 1.086 172 A CB -0.368 18.637 19.000 0.009 0.000 1.181 172 A HN 0.195 nan 8.150 nan 0.000 0.642 173 D N 0.087 120.488 120.400 0.001 0.000 2.154 173 D HA -0.255 4.385 4.640 0.000 0.000 0.190 173 D C 2.008 178.307 176.300 -0.002 0.000 1.003 173 D CA 2.042 56.045 54.000 0.006 0.000 0.849 173 D CB -0.066 40.738 40.800 0.006 0.000 0.942 173 D HN 0.485 nan 8.370 nan 0.000 0.446 174 Q N 0.372 120.164 119.800 -0.013 0.000 2.224 174 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 174 Q C 1.985 177.973 176.000 -0.020 0.000 0.970 174 Q CA 0.644 56.436 55.803 -0.018 0.000 0.865 174 Q CB -0.267 28.455 28.738 -0.027 0.000 0.922 174 Q HN 0.379 nan 8.270 nan 0.000 0.445 175 L N 1.120 122.327 121.223 -0.026 0.000 1.925 175 L HA 0.030 4.370 4.340 0.000 0.000 0.214 175 L C 2.428 179.295 176.870 -0.005 0.000 1.091 175 L CA 2.601 57.427 54.840 -0.024 0.000 0.768 175 L CB -1.378 40.662 42.059 -0.032 0.000 0.887 175 L HN 0.129 nan 8.230 nan 0.000 0.433 176 A N -0.655 122.169 122.820 0.007 0.000 1.971 176 A HA -0.389 3.931 4.320 0.000 0.000 0.222 176 A C 2.215 179.808 177.584 0.016 0.000 1.182 176 A CA 2.283 54.333 52.037 0.021 0.000 0.649 176 A CB -1.185 17.839 19.000 0.040 0.000 0.818 176 A HN 0.744 nan 8.150 nan 0.000 0.458 177 E N -0.181 120.024 120.200 0.009 0.000 2.149 177 E HA -0.344 4.006 4.350 0.000 0.000 0.215 177 E C 1.930 178.533 176.600 0.005 0.000 1.055 177 E CA 2.250 58.654 56.400 0.006 0.000 0.870 177 E CB -0.167 29.533 29.700 -0.000 0.000 0.764 177 E HN 0.747 nan 8.360 nan 0.000 0.463 178 K N 0.072 120.473 120.400 0.002 0.000 1.991 178 K HA -0.153 4.167 4.320 0.000 0.000 0.207 178 K C 2.277 178.881 176.600 0.006 0.000 1.045 178 K CA 1.409 57.697 56.287 0.002 0.000 0.937 178 K CB -0.216 32.283 32.500 -0.002 0.000 0.720 178 K HN -0.068 nan 8.250 nan 0.000 0.438 179 K N 2.095 122.500 120.400 0.009 0.000 2.228 179 K HA -0.218 4.102 4.320 0.000 0.000 0.205 179 K C 1.513 178.122 176.600 0.016 0.000 1.045 179 K CA 1.658 57.953 56.287 0.013 0.000 0.931 179 K CB -0.062 32.449 32.500 0.018 0.000 0.727 179 K HN 0.211 nan 8.250 nan 0.000 0.458 180 E N -0.023 120.186 120.200 0.016 0.000 2.160 180 E HA -0.240 4.110 4.350 0.000 0.000 0.195 180 E C 2.091 178.698 176.600 0.011 0.000 0.991 180 E CA 1.398 57.807 56.400 0.016 0.000 0.810 180 E CB -0.067 29.642 29.700 0.014 0.000 0.742 180 E HN 0.533 nan 8.360 nan 0.000 0.466 181 Q N 0.596 120.401 119.800 0.009 0.000 2.020 181 Q HA -0.126 4.214 4.340 0.000 0.000 0.198 181 Q C 2.103 178.107 176.000 0.007 0.000 0.974 181 Q CA 0.735 56.542 55.803 0.006 0.000 0.829 181 Q CB -0.015 28.726 28.738 0.004 0.000 0.894 181 Q HN 0.175 nan 8.270 nan 0.000 0.433 182 E N 0.602 120.806 120.200 0.008 0.000 2.273 182 E HA -0.190 4.160 4.350 0.000 0.000 0.198 182 E C 1.862 178.468 176.600 0.010 0.000 1.002 182 E CA 0.985 57.390 56.400 0.008 0.000 0.828 182 E CB -0.042 29.663 29.700 0.009 0.000 0.747 182 E HN 0.447 nan 8.360 nan 0.000 0.491 183 I N 0.023 120.600 120.570 0.012 0.000 2.368 183 I HA -0.155 4.015 4.170 0.000 0.000 0.238 183 I C 2.513 178.636 176.117 0.010 0.000 1.076 183 I CA 0.252 61.560 61.300 0.013 0.000 1.397 183 I CB -0.269 37.741 38.000 0.017 0.000 1.141 183 I HN 0.051 nan 8.210 nan 0.000 0.430 184 L N 0.883 122.111 121.223 0.009 0.000 1.913 184 L HA 0.027 4.367 4.340 0.000 0.000 0.217 184 L C 1.666 178.539 176.870 0.005 0.000 1.086 184 L CA 1.415 56.258 54.840 0.006 0.000 0.772 184 L CB -0.904 41.158 42.059 0.005 0.000 0.887 184 L HN 0.277 nan 8.230 nan 0.000 0.432 185 G N 0.000 108.803 108.800 0.004 0.000 5.446 185 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 185 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 185 G CA 0.000 45.102 45.100 0.003 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925