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 2fbk_1_B DATA FIRST_RESID 8 DATA SEQUENCE DTAALLERIR SDWARLNHGX XXXXXXXXPS AGPMLTLLLL ERLHAALGRE DATA SEQUENCE IERTYAASGL NAAGWDLLLT LYRSAPPEGL RPTELSALAA ISGPSTSNRI DATA SEQUENCE VRLLEKGLIE RREXXXXXXX ASIRLTPQGR ALVTHLLPAH LATTQRVLAP DATA SEQUENCE LSAQEQRTLE ELAGRMLAGL EQ 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.302 176.300 0.004 0.000 2.045 8 D CA 0.000 54.002 54.000 0.003 0.000 0.868 8 D CB 0.000 40.803 40.800 0.006 0.000 0.688 9 T N -0.211 114.347 114.554 0.006 0.000 2.787 9 T HA 0.649 5.009 4.350 0.016 0.000 0.297 9 T C -0.343 174.364 174.700 0.012 0.000 1.221 9 T CA -0.485 61.619 62.100 0.007 0.000 1.006 9 T CB 1.814 70.686 68.868 0.005 0.000 1.328 9 T HN 0.385 nan 8.240 nan 0.000 0.509 10 A N 0.162 122.990 122.820 0.013 0.000 2.708 10 A HA 0.652 4.981 4.320 0.016 0.000 0.293 10 A C 1.544 179.138 177.584 0.016 0.000 1.303 10 A CA 0.264 52.311 52.037 0.017 0.000 0.949 10 A CB -0.798 18.213 19.000 0.017 0.000 1.121 10 A HN 0.862 nan 8.150 nan 0.000 0.542 11 A N -0.096 122.732 122.820 0.013 0.000 2.169 11 A HA 0.238 4.568 4.320 0.016 0.000 0.212 11 A C 1.436 179.028 177.584 0.013 0.000 1.153 11 A CA 0.928 52.972 52.037 0.011 0.000 0.756 11 A CB -0.176 18.828 19.000 0.007 0.000 0.813 11 A HN 0.837 nan 8.150 nan 0.000 0.471 12 L N -2.855 118.377 121.223 0.015 0.000 2.910 12 L HA 0.396 4.746 4.340 0.016 0.000 0.252 12 L C 1.251 178.137 176.870 0.026 0.000 1.195 12 L CA 0.346 55.195 54.840 0.015 0.000 1.003 12 L CB -1.191 40.873 42.059 0.009 0.000 1.328 12 L HN 0.224 nan 8.230 nan 0.000 0.540 13 L N 0.349 121.592 121.223 0.032 0.000 2.093 13 L HA -0.072 4.277 4.340 0.016 0.000 0.208 13 L C 2.612 179.515 176.870 0.055 0.000 1.085 13 L CA 1.130 55.998 54.840 0.048 0.000 0.755 13 L CB 0.165 42.249 42.059 0.042 0.000 0.904 13 L HN 0.283 nan 8.230 nan 0.000 0.435 14 E N -0.441 119.783 120.200 0.041 0.000 2.208 14 E HA -0.204 4.156 4.350 0.016 0.000 0.193 14 E C 2.065 178.689 176.600 0.040 0.000 0.988 14 E CA 0.516 56.941 56.400 0.042 0.000 0.828 14 E CB -0.087 29.631 29.700 0.029 0.000 0.763 14 E HN 0.299 nan 8.360 nan 0.000 0.478 15 R N 1.363 121.880 120.500 0.028 0.000 2.075 15 R HA 0.000 4.350 4.340 0.016 0.000 0.232 15 R C 2.087 178.392 176.300 0.009 0.000 1.126 15 R CA 1.113 57.221 56.100 0.013 0.000 0.963 15 R CB -0.699 29.602 30.300 0.001 0.000 0.858 15 R HN 0.155 nan 8.270 nan 0.000 0.435 16 I N 0.171 120.758 120.570 0.028 0.000 2.353 16 I HA -0.139 4.041 4.170 0.016 0.000 0.248 16 I C 2.687 178.888 176.117 0.140 0.000 1.119 16 I CA 1.177 62.494 61.300 0.029 0.000 1.417 16 I CB -0.364 37.686 38.000 0.083 0.000 1.078 16 I HN 0.228 nan 8.210 nan 0.000 0.421 17 R N 1.246 121.851 120.500 0.175 0.000 2.073 17 R HA -0.181 4.168 4.340 0.016 0.000 0.234 17 R C 2.562 178.967 176.300 0.175 0.000 1.134 17 R CA 2.123 58.352 56.100 0.216 0.000 0.952 17 R CB -0.182 30.193 30.300 0.124 0.000 0.850 17 R HN 0.432 nan 8.270 nan 0.000 0.433 18 S N 0.102 115.860 115.700 0.095 0.000 2.402 18 S HA -0.103 4.377 4.470 0.016 0.000 0.229 18 S C 1.396 176.027 174.600 0.053 0.000 1.021 18 S CA 1.248 59.488 58.200 0.067 0.000 0.974 18 S CB -0.140 63.082 63.200 0.037 0.000 0.800 18 S HN 0.299 nan 8.310 nan 0.000 0.484 19 D N 0.885 121.290 120.400 0.008 0.000 2.144 19 D HA -0.026 4.624 4.640 0.016 0.000 0.199 19 D C 1.308 177.571 176.300 -0.062 0.000 0.984 19 D CA 0.935 54.886 54.000 -0.082 0.000 0.834 19 D CB -0.382 40.298 40.800 -0.201 0.000 0.955 19 D HN 0.637 nan 8.370 nan 0.000 0.465 20 W N 1.317 122.623 121.300 0.010 0.000 2.436 20 W HA 0.045 4.714 4.660 0.014 0.000 0.284 20 W C 2.482 179.008 176.519 0.012 0.000 1.225 20 W CA 0.730 58.082 57.345 0.011 0.000 1.271 20 W CB -0.101 29.363 29.460 0.008 0.000 1.114 20 W HN -0.086 nan 8.180 nan 0.000 0.559 21 A N 0.882 123.839 122.820 0.228 0.000 1.933 21 A HA -0.196 4.134 4.320 0.016 0.000 0.218 21 A C 1.909 179.557 177.584 0.107 0.000 1.175 21 A CA 1.559 53.678 52.037 0.137 0.000 0.628 21 A CB -0.667 18.388 19.000 0.093 0.000 0.814 21 A HN 0.303 nan 8.150 nan 0.000 0.444 22 R N -0.197 120.354 120.500 0.085 0.000 2.091 22 R HA -0.077 4.273 4.340 0.016 0.000 0.238 22 R C 1.897 178.251 176.300 0.090 0.000 1.136 22 R CA 1.530 57.669 56.100 0.064 0.000 0.959 22 R CB -0.629 29.688 30.300 0.027 0.000 0.856 22 R HN 0.501 nan 8.270 nan 0.000 0.437 23 L N 0.474 121.764 121.223 0.112 0.000 2.265 23 L HA -0.117 4.233 4.340 0.016 0.000 0.215 23 L C 0.493 177.472 176.870 0.181 0.000 1.117 23 L CA 0.664 55.593 54.840 0.147 0.000 0.782 23 L CB -0.493 41.687 42.059 0.201 0.000 0.914 23 L HN 0.137 nan 8.230 nan 0.000 0.441 24 N N 0.124 118.912 118.700 0.147 0.000 2.868 24 N HA -0.018 4.732 4.740 0.016 0.000 0.252 24 N C 1.370 176.905 175.510 0.041 0.000 1.130 24 N CA -0.154 52.942 53.050 0.077 0.000 1.026 24 N CB 0.206 38.719 38.487 0.045 0.000 1.335 24 N HN 0.224 nan 8.380 nan 0.000 0.516 25 H N 0.358 119.453 119.070 0.040 0.000 2.299 25 H HA 0.042 4.607 4.556 0.016 0.000 0.302 25 H C 0.762 176.104 175.328 0.023 0.000 1.078 25 H CA 0.946 57.011 56.048 0.028 0.000 1.323 25 H CB -0.292 29.484 29.762 0.024 0.000 1.381 25 H HN 0.311 nan 8.280 nan 0.000 0.498 37 S N -0.196 115.471 115.700 -0.056 0.000 2.536 37 S HA 0.787 5.267 4.470 0.016 0.000 0.298 37 S C 0.505 175.034 174.600 -0.119 0.000 1.083 37 S CA 0.032 58.193 58.200 -0.065 0.000 0.995 37 S CB 2.361 65.524 63.200 -0.062 0.000 1.058 37 S HN 0.227 nan 8.310 nan 0.000 0.488 38 A N 1.926 124.676 122.820 -0.117 0.000 2.430 38 A HA 0.582 4.912 4.320 0.016 0.000 0.243 38 A C 1.719 179.183 177.584 -0.200 0.000 1.254 38 A CA 0.291 52.189 52.037 -0.233 0.000 0.914 38 A CB -0.936 17.993 19.000 -0.119 0.000 0.998 38 A HN 1.156 nan 8.150 nan 0.000 0.515 39 G N 1.781 110.508 108.800 -0.121 0.000 2.514 39 G HA2 -0.217 3.753 3.960 0.016 0.000 0.217 39 G HA3 -0.217 3.753 3.960 0.016 0.000 0.217 39 G C -0.222 174.614 174.900 -0.107 0.000 1.198 39 G CA 1.538 46.586 45.100 -0.086 0.000 0.780 39 G HN 0.453 nan 8.290 nan 0.000 0.565 40 P HA -0.129 nan 4.420 nan 0.000 0.214 40 P C 2.103 179.313 177.300 -0.151 0.000 1.163 40 P CA 1.555 64.578 63.100 -0.128 0.000 0.889 40 P CB -0.145 31.470 31.700 -0.141 0.000 0.790 41 M N -1.970 117.468 119.600 -0.270 0.000 2.213 41 M HA -0.114 4.376 4.480 0.016 0.000 0.263 41 M C 2.001 178.253 176.300 -0.079 0.000 1.062 41 M CA 1.639 56.772 55.300 -0.279 0.000 1.105 41 M CB -1.007 31.123 32.600 -0.784 0.000 1.385 41 M HN -0.119 nan 8.290 nan 0.000 0.417 42 L N -1.327 119.856 121.223 -0.068 0.000 2.179 42 L HA -0.082 4.267 4.340 0.016 0.000 0.208 42 L C 2.330 179.211 176.870 0.018 0.000 1.096 42 L CA 0.870 55.728 54.840 0.030 0.000 0.779 42 L CB -0.874 41.207 42.059 0.036 0.000 0.922 42 L HN 0.277 nan 8.230 nan 0.000 0.443 43 T N 0.394 114.940 114.554 -0.013 0.000 2.777 43 T HA -0.081 4.279 4.350 0.016 0.000 0.266 43 T C 1.950 176.652 174.700 0.004 0.000 1.040 43 T CA 1.079 63.176 62.100 -0.005 0.000 1.141 43 T CB -0.104 68.752 68.868 -0.020 0.000 0.868 43 T HN 0.188 nan 8.240 nan 0.000 0.444 44 L N 0.478 121.699 121.223 -0.003 0.000 2.217 44 L HA 0.085 4.435 4.340 0.016 0.000 0.211 44 L C 2.401 179.291 176.870 0.032 0.000 1.107 44 L CA 0.689 55.533 54.840 0.008 0.000 0.783 44 L CB -0.546 41.510 42.059 -0.005 0.000 0.919 44 L HN 0.246 nan 8.230 nan 0.000 0.442 45 L N -0.045 121.208 121.223 0.051 0.000 2.027 45 L HA -0.203 4.146 4.340 0.016 0.000 0.206 45 L C 2.509 179.414 176.870 0.059 0.000 1.074 45 L CA 1.358 56.242 54.840 0.072 0.000 0.745 45 L CB -0.080 42.043 42.059 0.106 0.000 0.898 45 L HN 0.126 nan 8.230 nan 0.000 0.433 46 L N -0.534 120.719 121.223 0.050 0.000 2.012 46 L HA -0.274 4.076 4.340 0.016 0.000 0.210 46 L C 2.566 179.464 176.870 0.046 0.000 1.073 46 L CA 1.372 56.238 54.840 0.044 0.000 0.748 46 L CB -0.601 41.479 42.059 0.034 0.000 0.891 46 L HN 0.339 nan 8.230 nan 0.000 0.431 47 L N -0.459 120.789 121.223 0.041 0.000 2.083 47 L HA -0.225 4.125 4.340 0.016 0.000 0.209 47 L C 2.629 179.539 176.870 0.067 0.000 1.083 47 L CA 1.118 55.986 54.840 0.046 0.000 0.752 47 L CB -0.420 41.655 42.059 0.027 0.000 0.899 47 L HN 0.297 nan 8.230 nan 0.000 0.433 48 E N 0.683 120.918 120.200 0.058 0.000 2.072 48 E HA -0.188 4.172 4.350 0.016 0.000 0.191 48 E C 2.273 178.937 176.600 0.106 0.000 0.985 48 E CA 1.337 57.780 56.400 0.071 0.000 0.801 48 E CB 0.055 29.787 29.700 0.055 0.000 0.750 48 E HN 0.261 nan 8.360 nan 0.000 0.452 49 R N 0.164 120.712 120.500 0.080 0.000 2.115 49 R HA -0.014 4.336 4.340 0.016 0.000 0.226 49 R C 2.543 178.885 176.300 0.070 0.000 1.100 49 R CA 0.884 57.026 56.100 0.070 0.000 0.980 49 R CB -0.544 29.787 30.300 0.051 0.000 0.875 49 R HN 0.292 nan 8.270 nan 0.000 0.445 50 L N 0.481 121.750 121.223 0.076 0.000 2.046 50 L HA -0.223 4.127 4.340 0.016 0.000 0.208 50 L C 2.557 179.479 176.870 0.087 0.000 1.077 50 L CA 1.749 56.629 54.840 0.067 0.000 0.747 50 L CB -0.364 41.735 42.059 0.066 0.000 0.896 50 L HN 0.244 nan 8.230 nan 0.000 0.432 51 H N -0.298 118.789 119.070 0.028 0.000 2.352 51 H HA -0.162 4.401 4.556 0.011 0.000 0.299 51 H C 2.055 177.404 175.328 0.036 0.000 1.097 51 H CA 1.959 58.028 56.048 0.034 0.000 1.311 51 H CB 0.043 29.826 29.762 0.035 0.000 1.377 51 H HN 0.405 nan 8.280 nan 0.000 0.504 52 A N 0.845 123.692 122.820 0.044 0.000 1.873 52 A HA -0.019 4.310 4.320 0.016 0.000 0.215 52 A C 2.635 180.188 177.584 -0.050 0.000 1.186 52 A CA 1.630 53.656 52.037 -0.019 0.000 0.616 52 A CB -1.384 17.645 19.000 0.048 0.000 0.823 52 A HN 0.625 nan 8.150 nan 0.000 0.442 53 A N 0.013 122.822 122.820 -0.019 0.000 1.851 53 A HA -0.130 4.200 4.320 0.016 0.000 0.216 53 A C 2.174 179.731 177.584 -0.046 0.000 1.195 53 A CA 1.659 53.682 52.037 -0.024 0.000 0.622 53 A CB -0.834 18.163 19.000 -0.005 0.000 0.831 53 A HN 0.478 nan 8.150 nan 0.000 0.444 54 L N -0.641 120.553 121.223 -0.049 0.000 2.081 54 L HA -0.188 4.162 4.340 0.016 0.000 0.212 54 L C 2.808 179.632 176.870 -0.077 0.000 1.080 54 L CA 1.117 55.926 54.840 -0.052 0.000 0.754 54 L CB -0.858 41.181 42.059 -0.034 0.000 0.893 54 L HN 0.540 nan 8.230 nan 0.000 0.433 55 G N -0.153 108.560 108.800 -0.146 0.000 2.418 55 G HA2 -0.229 3.741 3.960 0.016 0.000 0.217 55 G HA3 -0.229 3.741 3.960 0.016 0.000 0.217 55 G C 1.724 176.579 174.900 -0.076 0.000 1.158 55 G CA 0.470 45.492 45.100 -0.129 0.000 0.771 55 G HN 0.314 nan 8.290 nan 0.000 0.545 56 R N -0.053 120.399 120.500 -0.079 0.000 2.075 56 R HA -0.003 4.346 4.340 0.016 0.000 0.232 56 R C 2.438 178.674 176.300 -0.107 0.000 1.126 56 R CA 1.252 57.301 56.100 -0.085 0.000 0.963 56 R CB -0.238 30.023 30.300 -0.064 0.000 0.858 56 R HN 0.256 nan 8.270 nan 0.000 0.435 57 E N 0.954 121.102 120.200 -0.086 0.000 2.072 57 E HA -0.115 4.245 4.350 0.016 0.000 0.191 57 E C 1.692 178.228 176.600 -0.107 0.000 0.985 57 E CA 0.946 57.292 56.400 -0.090 0.000 0.801 57 E CB -0.058 29.604 29.700 -0.064 0.000 0.750 57 E HN 0.084 nan 8.360 nan 0.000 0.452 58 I N 1.344 121.874 120.570 -0.067 0.000 2.315 58 I HA -0.217 3.963 4.170 0.016 0.000 0.248 58 I C 2.108 178.128 176.117 -0.161 0.000 1.117 58 I CA 1.445 62.740 61.300 -0.007 0.000 1.404 58 I CB -0.492 37.604 38.000 0.159 0.000 1.071 58 I HN 0.278 nan 8.210 nan 0.000 0.419 59 E N 0.271 120.270 120.200 -0.335 0.000 2.268 59 E HA -0.224 4.136 4.350 0.016 0.000 0.195 59 E C 2.204 178.234 176.600 -0.951 0.000 0.995 59 E CA 0.769 56.543 56.400 -1.044 0.000 0.836 59 E CB -0.355 28.979 29.700 -0.611 0.000 0.763 59 E HN 0.374 nan 8.360 nan 0.000 0.491 60 R N 0.516 120.728 120.500 -0.481 0.000 2.105 60 R HA -0.120 4.230 4.340 0.016 0.000 0.239 60 R C 2.523 178.613 176.300 -0.351 0.000 1.135 60 R CA 2.069 57.963 56.100 -0.343 0.000 0.967 60 R CB -0.544 29.628 30.300 -0.213 0.000 0.861 60 R HN 0.475 nan 8.270 nan 0.000 0.442 61 T N -2.069 112.260 114.554 -0.374 0.000 3.085 61 T HA -0.091 4.269 4.350 0.016 0.000 0.263 61 T C 1.299 175.777 174.700 -0.370 0.000 1.127 61 T CA 0.797 62.708 62.100 -0.317 0.000 1.103 61 T CB -0.038 68.688 68.868 -0.237 0.000 0.921 61 T HN 0.532 nan 8.240 nan 0.000 0.510 62 Y N -1.455 118.590 120.300 -0.425 0.000 2.499 62 Y HA 0.810 5.366 4.550 0.011 0.000 0.253 62 Y C 2.054 177.817 175.900 -0.229 0.000 1.105 62 Y CA -0.851 56.988 58.100 -0.434 0.000 1.240 62 Y CB -0.434 37.591 38.460 -0.725 0.000 1.289 62 Y HN 0.131 nan 8.280 nan 0.000 0.534 63 A N 2.057 124.631 122.820 -0.410 0.000 1.865 63 A HA -0.033 4.297 4.320 0.016 0.000 0.217 63 A C 2.466 180.006 177.584 -0.074 0.000 1.191 63 A CA 2.521 54.435 52.037 -0.204 0.000 0.623 63 A CB -1.365 17.466 19.000 -0.282 0.000 0.826 63 A HN 0.710 nan 8.150 nan 0.000 0.444 64 A N -0.632 122.129 122.820 -0.098 0.000 1.997 64 A HA -0.141 4.189 4.320 0.016 0.000 0.221 64 A C 2.238 179.817 177.584 -0.008 0.000 1.172 64 A CA 2.184 54.192 52.037 -0.048 0.000 0.645 64 A CB -0.784 18.184 19.000 -0.053 0.000 0.813 64 A HN 0.465 nan 8.150 nan 0.000 0.454 65 S N -1.808 113.896 115.700 0.007 0.000 2.603 65 S HA 0.350 4.830 4.470 0.016 0.000 0.220 65 S C 1.359 175.993 174.600 0.057 0.000 0.967 65 S CA 0.840 59.064 58.200 0.040 0.000 0.920 65 S CB -0.066 63.163 63.200 0.049 0.000 0.773 65 S HN 1.692 nan 8.310 nan 0.000 0.529 66 G N 1.184 110.021 108.800 0.061 0.000 2.136 66 G HA2 -0.225 3.745 3.960 0.016 0.000 0.242 66 G HA3 -0.225 3.745 3.960 0.016 0.000 0.242 66 G C -0.130 174.827 174.900 0.094 0.000 0.989 66 G CA -0.050 45.090 45.100 0.067 0.000 0.682 66 G HN 0.447 nan 8.290 nan 0.000 0.522 67 L N 0.460 121.777 121.223 0.156 0.000 2.334 67 L HA 0.546 4.896 4.340 0.016 0.000 0.272 67 L C 0.830 177.845 176.870 0.242 0.000 1.020 67 L CA -0.941 53.975 54.840 0.128 0.000 0.812 67 L CB 1.501 43.583 42.059 0.038 0.000 1.264 67 L HN 0.496 nan 8.230 nan 0.000 0.439 68 N N 0.549 119.316 118.700 0.112 0.000 2.604 68 N HA 0.517 5.267 4.740 0.016 0.000 0.297 68 N C 0.701 176.191 175.510 -0.034 0.000 1.266 68 N CA -0.370 52.809 53.050 0.216 0.000 0.961 68 N CB 1.323 39.885 38.487 0.125 0.000 1.166 68 N HN 0.559 nan 8.380 nan 0.000 0.601 69 A N 0.089 122.991 122.820 0.137 0.000 1.877 69 A HA -0.095 4.235 4.320 0.016 0.000 0.216 69 A C 2.321 179.905 177.584 -0.000 0.000 1.186 69 A CA 1.980 54.064 52.037 0.078 0.000 0.620 69 A CB -1.596 17.524 19.000 0.200 0.000 0.822 69 A HN 0.798 nan 8.150 nan 0.000 0.443 70 A N -0.611 122.222 122.820 0.021 0.000 1.940 70 A HA 0.085 4.415 4.320 0.016 0.000 0.219 70 A C 2.369 179.932 177.584 -0.034 0.000 1.176 70 A CA 2.050 54.089 52.037 0.002 0.000 0.631 70 A CB -1.301 17.710 19.000 0.018 0.000 0.814 70 A HN 0.728 nan 8.150 nan 0.000 0.446 71 G N -1.625 107.151 108.800 -0.041 0.000 2.394 71 G HA2 -0.247 3.723 3.960 0.016 0.000 0.214 71 G HA3 -0.247 3.723 3.960 0.016 0.000 0.214 71 G C 1.532 176.397 174.900 -0.058 0.000 1.176 71 G CA 0.787 45.862 45.100 -0.042 0.000 0.786 71 G HN 0.700 nan 8.290 nan 0.000 0.533 72 W N 1.537 122.607 121.300 -0.384 0.000 2.335 72 W HA -0.183 4.485 4.660 0.013 0.000 0.311 72 W C 1.949 178.294 176.519 -0.289 0.000 1.213 72 W CA 1.656 58.727 57.345 -0.456 0.000 1.274 72 W CB -0.159 28.762 29.460 -0.898 0.000 1.148 72 W HN 0.332 nan 8.180 nan 0.000 0.498 73 D N 0.726 120.938 120.400 -0.313 0.000 2.104 73 D HA -0.282 4.368 4.640 0.016 0.000 0.194 73 D C 2.365 178.475 176.300 -0.317 0.000 0.994 73 D CA 2.220 56.010 54.000 -0.351 0.000 0.830 73 D CB -0.714 40.007 40.800 -0.132 0.000 0.959 73 D HN 0.243 nan 8.370 nan 0.000 0.452 74 L N -0.199 120.902 121.223 -0.204 0.000 1.994 74 L HA -0.147 4.203 4.340 0.016 0.000 0.208 74 L C 2.429 179.185 176.870 -0.189 0.000 1.071 74 L CA 1.148 55.896 54.840 -0.153 0.000 0.745 74 L CB -0.265 41.739 42.059 -0.091 0.000 0.892 74 L HN 0.170 nan 8.230 nan 0.000 0.431 75 L N -0.846 120.243 121.223 -0.223 0.000 1.989 75 L HA -0.273 4.077 4.340 0.016 0.000 0.211 75 L C 2.568 179.249 176.870 -0.316 0.000 1.071 75 L CA 1.240 55.951 54.840 -0.214 0.000 0.749 75 L CB -0.741 41.217 42.059 -0.168 0.000 0.890 75 L HN 0.350 nan 8.230 nan 0.000 0.431 76 L N -0.606 120.230 121.223 -0.645 0.000 2.083 76 L HA -0.162 4.188 4.340 0.016 0.000 0.209 76 L C 2.449 179.147 176.870 -0.287 0.000 1.083 76 L CA 1.944 56.394 54.840 -0.649 0.000 0.752 76 L CB -0.669 40.709 42.059 -1.135 0.000 0.899 76 L HN 0.146 nan 8.230 nan 0.000 0.433 77 T N -0.304 114.096 114.554 -0.257 0.000 2.746 77 T HA -0.151 4.208 4.350 0.016 0.000 0.267 77 T C 1.940 176.592 174.700 -0.080 0.000 1.039 77 T CA 1.734 63.750 62.100 -0.139 0.000 1.142 77 T CB -0.262 68.532 68.868 -0.123 0.000 0.866 77 T HN 0.286 nan 8.240 nan 0.000 0.444 78 L N -0.570 120.608 121.223 -0.074 0.000 2.017 78 L HA -0.085 4.265 4.340 0.016 0.000 0.208 78 L C 2.340 179.205 176.870 -0.008 0.000 1.073 78 L CA 1.523 56.340 54.840 -0.038 0.000 0.745 78 L CB -0.613 41.428 42.059 -0.030 0.000 0.894 78 L HN 0.234 nan 8.230 nan 0.000 0.432 79 Y N 1.456 121.681 120.300 -0.126 0.000 2.114 79 Y HA -0.353 4.207 4.550 0.017 0.000 0.282 79 Y C 2.882 178.736 175.900 -0.078 0.000 1.165 79 Y CA 2.385 60.425 58.100 -0.100 0.000 1.148 79 Y CB -0.096 38.285 38.460 -0.133 0.000 0.972 79 Y HN 0.156 nan 8.280 nan 0.000 0.504 80 R N -2.045 118.496 120.500 0.067 0.000 2.112 80 R HA 0.120 4.470 4.340 0.016 0.000 0.216 80 R C 1.609 177.886 176.300 -0.037 0.000 1.080 80 R CA 1.514 57.621 56.100 0.011 0.000 0.996 80 R CB -0.447 29.879 30.300 0.042 0.000 0.902 80 R HN 0.066 nan 8.270 nan 0.000 0.449 81 S N -0.066 115.611 115.700 -0.039 0.000 2.559 81 S HA 0.388 4.868 4.470 0.016 0.000 0.226 81 S C 0.166 174.739 174.600 -0.045 0.000 1.000 81 S CA -0.160 58.016 58.200 -0.040 0.000 0.948 81 S CB 1.300 64.480 63.200 -0.033 0.000 0.870 81 S HN 0.474 nan 8.310 nan 0.000 0.497 82 A N 4.039 126.826 122.820 -0.054 0.000 2.320 82 A HA 0.620 4.950 4.320 0.016 0.000 0.287 82 A C -2.119 175.432 177.584 -0.055 0.000 1.181 82 A CA -1.444 50.563 52.037 -0.050 0.000 0.831 82 A CB 0.040 19.013 19.000 -0.046 0.000 1.102 82 A HN 0.144 nan 8.150 nan 0.000 0.513 83 P HA 0.224 nan 4.420 nan 0.000 0.275 83 P C -2.124 175.150 177.300 -0.043 0.000 1.266 83 P CA -1.221 61.853 63.100 -0.043 0.000 0.793 83 P CB -0.033 31.647 31.700 -0.032 0.000 1.074 84 P HA -0.229 nan 4.420 nan 0.000 0.217 84 P C 1.558 178.840 177.300 -0.029 0.000 1.151 84 P CA 1.806 64.884 63.100 -0.037 0.000 0.849 84 P CB -0.124 31.557 31.700 -0.032 0.000 0.787 85 E N -0.549 119.636 120.200 -0.024 0.000 2.112 85 E HA 0.105 4.465 4.350 0.016 0.000 0.190 85 E C 0.999 177.587 176.600 -0.020 0.000 0.979 85 E CA 1.102 57.490 56.400 -0.020 0.000 0.814 85 E CB -0.365 29.325 29.700 -0.017 0.000 0.762 85 E HN 0.192 nan 8.360 nan 0.000 0.460 86 G N 0.298 109.084 108.800 -0.024 0.000 2.343 86 G HA2 0.106 4.076 3.960 0.016 0.000 0.465 86 G HA3 0.106 4.076 3.960 0.016 0.000 0.465 86 G C -1.482 173.404 174.900 -0.023 0.000 1.282 86 G CA -0.528 44.557 45.100 -0.024 0.000 0.996 86 G HN 0.116 nan 8.290 nan 0.000 0.521 87 L N 0.456 121.665 121.223 -0.023 0.000 2.329 87 L HA 0.581 4.931 4.340 0.016 0.000 0.279 87 L C 0.960 177.818 176.870 -0.019 0.000 1.014 87 L CA -0.956 53.870 54.840 -0.022 0.000 0.814 87 L CB 1.788 43.831 42.059 -0.026 0.000 1.257 87 L HN 0.527 nan 8.230 nan 0.000 0.424 88 R N 2.898 123.388 120.500 -0.016 0.000 2.491 88 R HA 0.109 4.459 4.340 0.016 0.000 0.283 88 R C -1.601 174.690 176.300 -0.014 0.000 1.072 88 R CA -1.535 54.557 56.100 -0.014 0.000 1.048 88 R CB 0.399 30.692 30.300 -0.012 0.000 0.983 88 R HN 0.338 nan 8.270 nan 0.000 0.450 89 P HA -0.256 nan 4.420 nan 0.000 0.219 89 P C 0.711 178.004 177.300 -0.013 0.000 1.149 89 P CA 1.536 64.628 63.100 -0.013 0.000 0.835 89 P CB 0.261 31.955 31.700 -0.010 0.000 0.778 90 T N -0.377 114.170 114.554 -0.012 0.000 2.684 90 T HA -0.140 4.220 4.350 0.016 0.000 0.253 90 T C 1.738 176.430 174.700 -0.013 0.000 1.057 90 T CA 1.541 63.635 62.100 -0.011 0.000 1.162 90 T CB -0.794 68.068 68.868 -0.009 0.000 0.868 90 T HN 0.426 nan 8.240 nan 0.000 0.409 91 E N 1.468 121.660 120.200 -0.014 0.000 2.267 91 E HA -0.106 4.253 4.350 0.016 0.000 0.197 91 E C 2.229 178.818 176.600 -0.019 0.000 0.998 91 E CA 0.777 57.168 56.400 -0.015 0.000 0.830 91 E CB -0.533 29.158 29.700 -0.015 0.000 0.751 91 E HN 0.409 nan 8.360 nan 0.000 0.491 92 L N 0.859 122.069 121.223 -0.021 0.000 2.056 92 L HA -0.145 4.204 4.340 0.016 0.000 0.207 92 L C 2.209 179.062 176.870 -0.027 0.000 1.078 92 L CA 1.506 56.330 54.840 -0.026 0.000 0.749 92 L CB -0.129 41.914 42.059 -0.026 0.000 0.901 92 L HN 0.180 nan 8.230 nan 0.000 0.433 93 S N -0.230 115.458 115.700 -0.021 0.000 2.406 93 S HA -0.059 4.421 4.470 0.016 0.000 0.228 93 S C 1.997 176.588 174.600 -0.016 0.000 1.020 93 S CA 0.911 59.100 58.200 -0.018 0.000 0.965 93 S CB -0.169 63.023 63.200 -0.013 0.000 0.798 93 S HN 0.578 nan 8.310 nan 0.000 0.488 94 A N 0.937 123.748 122.820 -0.015 0.000 2.067 94 A HA 0.122 4.451 4.320 0.016 0.000 0.219 94 A C 1.854 179.430 177.584 -0.014 0.000 1.158 94 A CA 0.934 52.963 52.037 -0.012 0.000 0.661 94 A CB -0.406 18.587 19.000 -0.011 0.000 0.801 94 A HN 0.474 nan 8.150 nan 0.000 0.452 95 L N -1.245 119.966 121.223 -0.020 0.000 2.585 95 L HA 0.270 4.620 4.340 0.016 0.000 0.226 95 L C 1.170 178.021 176.870 -0.031 0.000 1.113 95 L CA -0.000 54.826 54.840 -0.023 0.000 0.876 95 L CB 0.004 42.047 42.059 -0.027 0.000 1.072 95 L HN 0.350 nan 8.230 nan 0.000 0.468 96 A N -0.295 122.505 122.820 -0.033 0.000 2.293 96 A HA 0.628 4.958 4.320 0.016 0.000 0.302 96 A C 1.144 178.714 177.584 -0.023 0.000 1.119 96 A CA 0.302 52.313 52.037 -0.043 0.000 0.823 96 A CB 1.011 19.982 19.000 -0.049 0.000 1.097 96 A HN 0.190 nan 8.150 nan 0.000 0.491 97 A N 1.922 124.729 122.820 -0.022 0.000 1.872 97 A HA 0.181 4.511 4.320 0.016 0.000 0.214 97 A C 0.865 178.463 177.584 0.023 0.000 1.187 97 A CA 0.863 52.907 52.037 0.010 0.000 0.614 97 A CB -0.464 18.553 19.000 0.029 0.000 0.826 97 A HN 0.731 nan 8.150 nan 0.000 0.442 98 I N 0.123 120.704 120.570 0.019 0.000 2.428 98 I HA 0.368 4.548 4.170 0.016 0.000 0.289 98 I C 0.057 176.183 176.117 0.014 0.000 1.019 98 I CA -0.097 61.222 61.300 0.032 0.000 1.351 98 I CB 1.558 39.584 38.000 0.043 0.000 1.412 98 I HN 0.144 nan 8.210 nan 0.000 0.513 99 S N 3.692 119.403 115.700 0.018 0.000 2.603 99 S HA 0.843 5.323 4.470 0.016 0.000 0.274 99 S C -0.532 174.074 174.600 0.011 0.000 1.168 99 S CA 0.037 58.242 58.200 0.009 0.000 0.963 99 S CB 1.330 64.532 63.200 0.003 0.000 1.078 99 S HN 1.105 nan 8.310 nan 0.000 0.477 100 G N 4.547 113.353 108.800 0.010 0.000 2.350 100 G HA2 0.210 4.180 3.960 0.016 0.000 0.282 100 G HA3 0.210 4.180 3.960 0.016 0.000 0.282 100 G C -2.875 172.033 174.900 0.014 0.000 1.314 100 G CA -0.440 44.666 45.100 0.011 0.000 0.915 100 G HN 0.413 nan 8.290 nan 0.000 0.499 101 P HA 0.028 nan 4.420 nan 0.000 0.223 101 P C 1.788 179.101 177.300 0.021 0.000 1.144 101 P CA 1.891 65.001 63.100 0.016 0.000 0.783 101 P CB 0.102 31.812 31.700 0.017 0.000 0.771 102 S N -1.429 114.288 115.700 0.028 0.000 2.428 102 S HA -0.078 4.402 4.470 0.016 0.000 0.230 102 S C 1.583 176.198 174.600 0.026 0.000 1.014 102 S CA 1.594 59.815 58.200 0.035 0.000 0.957 102 S CB -1.075 62.156 63.200 0.050 0.000 0.784 102 S HN 0.342 nan 8.310 nan 0.000 0.499 103 T N -1.009 113.556 114.554 0.018 0.000 3.258 103 T HA 0.324 4.683 4.350 0.016 0.000 0.263 103 T C 1.103 175.807 174.700 0.007 0.000 0.983 103 T CA 0.088 62.194 62.100 0.009 0.000 0.907 103 T CB 0.317 69.186 68.868 0.003 0.000 1.096 103 T HN 0.116 nan 8.240 nan 0.000 0.556 104 S N 1.439 117.145 115.700 0.010 0.000 2.461 104 S HA 0.046 4.525 4.470 0.016 0.000 0.228 104 S C 1.419 176.023 174.600 0.007 0.000 1.005 104 S CA 0.783 58.988 58.200 0.008 0.000 0.942 104 S CB -0.265 62.942 63.200 0.010 0.000 0.776 104 S HN 0.637 nan 8.310 nan 0.000 0.514 105 N N 0.162 118.867 118.700 0.008 0.000 2.217 105 N HA 0.181 4.931 4.740 0.016 0.000 0.239 105 N C 1.158 176.671 175.510 0.006 0.000 1.330 105 N CA -0.199 52.855 53.050 0.007 0.000 0.838 105 N CB 0.215 38.708 38.487 0.009 0.000 1.287 105 N HN 0.395 nan 8.380 nan 0.000 0.498 106 R N 0.226 120.728 120.500 0.003 0.000 2.096 106 R HA -0.036 4.314 4.340 0.016 0.000 0.235 106 R C 1.190 177.487 176.300 -0.004 0.000 1.127 106 R CA 1.121 57.220 56.100 -0.001 0.000 0.968 106 R CB -0.577 29.718 30.300 -0.008 0.000 0.861 106 R HN 0.231 nan 8.270 nan 0.000 0.440 107 I N 1.476 122.042 120.570 -0.006 0.000 2.133 107 I HA -0.233 3.947 4.170 0.016 0.000 0.238 107 I C 2.539 178.655 176.117 -0.001 0.000 1.074 107 I CA 1.208 62.505 61.300 -0.006 0.000 1.342 107 I CB -0.321 37.675 38.000 -0.007 0.000 1.053 107 I HN -0.035 nan 8.210 nan 0.000 0.404 108 V N 0.989 120.903 119.914 0.001 0.000 2.317 108 V HA -0.348 3.781 4.120 0.016 0.000 0.251 108 V C 2.623 178.720 176.094 0.005 0.000 1.065 108 V CA 2.150 64.452 62.300 0.003 0.000 1.049 108 V CB -0.974 30.852 31.823 0.004 0.000 0.651 108 V HN 0.432 nan 8.190 nan 0.000 0.450 109 R N -0.207 120.297 120.500 0.006 0.000 2.073 109 R HA -0.139 4.211 4.340 0.016 0.000 0.234 109 R C 2.319 178.625 176.300 0.010 0.000 1.134 109 R CA 1.768 57.873 56.100 0.010 0.000 0.952 109 R CB -0.295 30.012 30.300 0.011 0.000 0.850 109 R HN 0.476 nan 8.270 nan 0.000 0.433 110 L N 0.641 121.868 121.223 0.007 0.000 2.093 110 L HA -0.186 4.164 4.340 0.016 0.000 0.208 110 L C 2.374 179.250 176.870 0.009 0.000 1.085 110 L CA 0.451 55.296 54.840 0.008 0.000 0.755 110 L CB -0.387 41.673 42.059 0.001 0.000 0.904 110 L HN 0.239 nan 8.230 nan 0.000 0.435 111 L N -0.134 121.093 121.223 0.006 0.000 2.042 111 L HA -0.208 4.141 4.340 0.016 0.000 0.210 111 L C 2.565 179.440 176.870 0.009 0.000 1.076 111 L CA 1.702 56.546 54.840 0.006 0.000 0.749 111 L CB -1.190 40.871 42.059 0.004 0.000 0.893 111 L HN 0.252 nan 8.230 nan 0.000 0.432 112 E N -0.174 120.032 120.200 0.010 0.000 2.265 112 E HA -0.142 4.217 4.350 0.016 0.000 0.196 112 E C 1.940 178.549 176.600 0.014 0.000 0.996 112 E CA 0.804 57.211 56.400 0.011 0.000 0.832 112 E CB -0.098 29.609 29.700 0.011 0.000 0.756 112 E HN 0.394 nan 8.360 nan 0.000 0.491 113 K N -0.874 119.535 120.400 0.017 0.000 2.374 113 K HA 0.171 4.500 4.320 0.016 0.000 0.196 113 K C 0.576 177.189 176.600 0.021 0.000 1.023 113 K CA 0.471 56.770 56.287 0.021 0.000 1.103 113 K CB 0.617 33.132 32.500 0.026 0.000 0.848 113 K HN 0.162 nan 8.250 nan 0.000 0.528 114 G N 2.129 110.939 108.800 0.018 0.000 2.295 114 G HA2 -0.244 3.726 3.960 0.016 0.000 0.287 114 G HA3 -0.244 3.726 3.960 0.016 0.000 0.287 114 G C 0.410 175.323 174.900 0.023 0.000 1.055 114 G CA 0.097 45.208 45.100 0.018 0.000 0.922 114 G HN 0.284 nan 8.290 nan 0.000 0.503 115 L N -1.111 120.126 121.223 0.023 0.000 2.575 115 L HA 0.439 4.789 4.340 0.016 0.000 0.228 115 L C 1.594 178.478 176.870 0.023 0.000 1.075 115 L CA 0.594 55.452 54.840 0.030 0.000 0.867 115 L CB -0.070 42.009 42.059 0.033 0.000 1.097 115 L HN 0.616 nan 8.230 nan 0.000 0.485 116 I N -2.398 118.180 120.570 0.014 0.000 3.239 116 I HA 0.637 4.817 4.170 0.016 0.000 0.314 116 I C -1.085 175.035 176.117 0.006 0.000 1.126 116 I CA -0.712 60.593 61.300 0.007 0.000 0.973 116 I CB 2.363 40.363 38.000 -0.001 0.000 1.252 116 I HN -0.015 nan 8.210 nan 0.000 0.463 117 E N 0.999 121.201 120.200 0.002 0.000 2.447 117 E HA 0.553 4.913 4.350 0.016 0.000 0.279 117 E C -1.431 175.168 176.600 -0.002 0.000 1.053 117 E CA -1.195 55.206 56.400 0.001 0.000 0.840 117 E CB 1.717 31.418 29.700 0.003 0.000 1.409 117 E HN 0.457 nan 8.360 nan 0.000 0.461 118 R N 0.332 120.831 120.500 -0.002 0.000 2.608 118 R HA 0.548 4.898 4.340 0.016 0.000 0.255 118 R C -0.192 176.105 176.300 -0.004 0.000 1.086 118 R CA -0.746 55.352 56.100 -0.004 0.000 1.125 118 R CB 0.832 31.130 30.300 -0.003 0.000 1.193 118 R HN 0.657 nan 8.270 nan 0.000 0.553 119 R N 0.723 121.220 120.500 -0.005 0.000 2.747 119 R HA 0.095 4.445 4.340 0.016 0.000 0.200 119 R C -0.573 175.724 176.300 -0.006 0.000 1.438 119 R CA -0.135 55.962 56.100 -0.006 0.000 1.334 119 R CB 0.877 31.172 30.300 -0.007 0.000 1.523 119 R HN 0.557 nan 8.270 nan 0.000 0.741 129 S N -0.919 114.775 115.700 -0.009 0.000 2.602 129 S HA 0.562 5.042 4.470 0.016 0.000 0.301 129 S C -2.102 172.491 174.600 -0.011 0.000 1.091 129 S CA -0.449 57.744 58.200 -0.011 0.000 0.895 129 S CB 0.409 63.602 63.200 -0.011 0.000 1.090 129 S HN 1.078 nan 8.310 nan 0.000 0.449 130 I N 4.698 125.260 120.570 -0.014 0.000 2.648 130 I HA 0.788 4.968 4.170 0.016 0.000 0.304 130 I C 0.207 176.314 176.117 -0.016 0.000 1.009 130 I CA -0.264 61.028 61.300 -0.014 0.000 1.114 130 I CB 1.907 39.898 38.000 -0.015 0.000 1.293 130 I HN 0.817 nan 8.210 nan 0.000 0.449 131 R N 4.178 124.671 120.500 -0.013 0.000 2.712 131 R HA 0.631 4.981 4.340 0.016 0.000 0.272 131 R C -1.860 174.437 176.300 -0.004 0.000 1.032 131 R CA -1.029 55.064 56.100 -0.013 0.000 0.874 131 R CB 0.770 31.060 30.300 -0.015 0.000 1.256 131 R HN 0.365 nan 8.270 nan 0.000 0.468 132 L N 1.518 122.743 121.223 0.003 0.000 2.452 132 L HA 0.296 4.645 4.340 0.016 0.000 0.267 132 L C 0.826 177.708 176.870 0.020 0.000 1.188 132 L CA -0.178 54.674 54.840 0.021 0.000 0.821 132 L CB 0.996 43.084 42.059 0.050 0.000 1.102 132 L HN 0.889 nan 8.230 nan 0.000 0.470 133 T N -1.627 112.943 114.554 0.027 0.000 2.912 133 T HA 0.329 4.689 4.350 0.016 0.000 0.280 133 T C -1.948 172.773 174.700 0.035 0.000 0.989 133 T CA -1.902 60.212 62.100 0.024 0.000 0.995 133 T CB 1.536 70.418 68.868 0.022 0.000 1.077 133 T HN 0.302 nan 8.240 nan 0.000 0.531 134 P HA -0.201 nan 4.420 nan 0.000 0.216 134 P C 1.747 179.078 177.300 0.051 0.000 1.154 134 P CA 1.588 64.710 63.100 0.037 0.000 0.865 134 P CB -0.035 31.681 31.700 0.027 0.000 0.789 135 Q N -1.554 118.273 119.800 0.046 0.000 2.137 135 Q HA -0.004 4.346 4.340 0.016 0.000 0.198 135 Q C 2.323 178.364 176.000 0.069 0.000 0.960 135 Q CA 1.522 57.357 55.803 0.053 0.000 0.847 135 Q CB -1.605 27.158 28.738 0.042 0.000 0.915 135 Q HN 0.098 nan 8.270 nan 0.000 0.448 136 G N 2.121 110.959 108.800 0.063 0.000 2.469 136 G HA2 -0.350 3.620 3.960 0.016 0.000 0.219 136 G HA3 -0.350 3.620 3.960 0.016 0.000 0.219 136 G C 1.619 176.580 174.900 0.102 0.000 1.150 136 G CA 1.036 46.179 45.100 0.071 0.000 0.763 136 G HN 0.402 nan 8.290 nan 0.000 0.561 137 R N 0.628 121.204 120.500 0.125 0.000 2.090 137 R HA 0.186 4.536 4.340 0.016 0.000 0.228 137 R C 2.770 179.191 176.300 0.202 0.000 1.110 137 R CA 1.340 57.569 56.100 0.216 0.000 0.973 137 R CB -0.433 29.973 30.300 0.176 0.000 0.869 137 R HN 0.249 nan 8.270 nan 0.000 0.440 138 A N 1.751 124.653 122.820 0.136 0.000 1.902 138 A HA -0.162 4.168 4.320 0.016 0.000 0.217 138 A C 2.069 179.732 177.584 0.132 0.000 1.181 138 A CA 1.240 53.349 52.037 0.121 0.000 0.623 138 A CB -0.609 18.439 19.000 0.081 0.000 0.818 138 A HN 0.383 nan 8.150 nan 0.000 0.443 139 L N 0.152 121.449 121.223 0.124 0.000 1.989 139 L HA -0.131 4.219 4.340 0.016 0.000 0.211 139 L C 2.415 179.366 176.870 0.134 0.000 1.071 139 L CA 2.196 57.124 54.840 0.145 0.000 0.749 139 L CB -0.789 41.349 42.059 0.131 0.000 0.890 139 L HN 0.162 nan 8.230 nan 0.000 0.431 140 V N -0.523 119.432 119.914 0.068 0.000 2.332 140 V HA -0.323 3.807 4.120 0.016 0.000 0.248 140 V C 2.478 178.443 176.094 -0.215 0.000 1.055 140 V CA 2.205 64.449 62.300 -0.093 0.000 1.038 140 V CB -1.249 30.288 31.823 -0.476 0.000 0.651 140 V HN 0.579 nan 8.190 nan 0.000 0.450 141 T N -0.971 113.523 114.554 -0.101 0.000 2.720 141 T HA -0.257 4.103 4.350 0.016 0.000 0.268 141 T C 1.905 176.662 174.700 0.096 0.000 1.037 141 T CA 2.094 64.214 62.100 0.033 0.000 1.144 141 T CB -0.374 68.606 68.868 0.187 0.000 0.864 141 T HN 0.699 nan 8.240 nan 0.000 0.444 142 H N 0.877 119.961 119.070 0.024 0.000 2.395 142 H HA 0.177 4.743 4.556 0.016 0.000 0.299 142 H C 1.899 177.240 175.328 0.021 0.000 1.070 142 H CA 1.099 57.162 56.048 0.026 0.000 1.356 142 H CB -0.459 29.318 29.762 0.025 0.000 1.401 142 H HN 0.281 nan 8.280 nan 0.000 0.524 143 L N -0.729 120.392 121.223 -0.170 0.000 2.127 143 L HA -0.053 4.297 4.340 0.016 0.000 0.203 143 L C 2.319 179.163 176.870 -0.044 0.000 1.080 143 L CA 0.513 55.214 54.840 -0.231 0.000 0.768 143 L CB -0.464 41.473 42.059 -0.203 0.000 0.924 143 L HN 0.247 nan 8.230 nan 0.000 0.444 144 L N 1.242 122.511 121.223 0.076 0.000 2.085 144 L HA -0.205 4.144 4.340 0.016 0.000 0.218 144 L C -0.456 176.488 176.870 0.123 0.000 1.080 144 L CA 2.439 57.361 54.840 0.137 0.000 0.776 144 L CB -1.566 40.491 42.059 -0.003 0.000 0.891 144 L HN 0.101 nan 8.230 nan 0.000 0.437 145 P HA -0.108 nan 4.420 nan 0.000 0.217 145 P C 1.506 178.820 177.300 0.023 0.000 1.150 145 P CA 1.941 65.067 63.100 0.043 0.000 0.832 145 P CB -0.170 31.549 31.700 0.030 0.000 0.787 146 A N -1.160 121.652 122.820 -0.013 0.000 1.968 146 A HA -0.204 4.126 4.320 0.016 0.000 0.217 146 A C 2.211 179.793 177.584 -0.003 0.000 1.169 146 A CA 1.686 53.699 52.037 -0.041 0.000 0.638 146 A CB -1.623 17.309 19.000 -0.113 0.000 0.812 146 A HN 0.213 nan 8.150 nan 0.000 0.446 147 H N -0.021 119.036 119.070 -0.020 0.000 2.333 147 H HA 0.078 4.644 4.556 0.015 0.000 0.302 147 H C 1.689 177.061 175.328 0.074 0.000 1.075 147 H CA 1.742 57.826 56.048 0.059 0.000 1.348 147 H CB -0.258 29.666 29.762 0.268 0.000 1.393 147 H HN 0.326 nan 8.280 nan 0.000 0.509 148 L N -0.187 121.073 121.223 0.062 0.000 2.131 148 L HA -0.149 4.201 4.340 0.016 0.000 0.210 148 L C 2.732 179.570 176.870 -0.054 0.000 1.092 148 L CA 0.904 55.741 54.840 -0.005 0.000 0.759 148 L CB -0.603 41.495 42.059 0.066 0.000 0.903 148 L HN 0.454 nan 8.230 nan 0.000 0.435 149 A N -0.275 122.519 122.820 -0.043 0.000 1.841 149 A HA -0.171 4.159 4.320 0.016 0.000 0.214 149 A C 2.369 179.908 177.584 -0.075 0.000 1.195 149 A CA 2.159 54.169 52.037 -0.046 0.000 0.611 149 A CB -0.959 18.020 19.000 -0.035 0.000 0.835 149 A HN 0.322 nan 8.150 nan 0.000 0.443 150 T N 0.032 114.526 114.554 -0.101 0.000 2.684 150 T HA -0.157 4.203 4.350 0.016 0.000 0.267 150 T C 2.001 176.625 174.700 -0.128 0.000 1.036 150 T CA 2.062 64.096 62.100 -0.110 0.000 1.148 150 T CB -0.727 68.070 68.868 -0.118 0.000 0.863 150 T HN 0.538 nan 8.240 nan 0.000 0.436 151 T N 2.101 116.527 114.554 -0.212 0.000 2.699 151 T HA -0.157 4.203 4.350 0.016 0.000 0.268 151 T C 2.173 176.820 174.700 -0.089 0.000 1.036 151 T CA 1.145 63.134 62.100 -0.184 0.000 1.147 151 T CB -0.237 68.474 68.868 -0.263 0.000 0.862 151 T HN 0.358 nan 8.240 nan 0.000 0.446 152 Q N 0.371 120.127 119.800 -0.073 0.000 2.020 152 Q HA 0.008 4.358 4.340 0.016 0.000 0.198 152 Q C 2.530 178.509 176.000 -0.034 0.000 0.974 152 Q CA 1.100 56.879 55.803 -0.040 0.000 0.829 152 Q CB -0.356 28.365 28.738 -0.029 0.000 0.894 152 Q HN 0.475 nan 8.270 nan 0.000 0.433 153 R N 0.406 120.882 120.500 -0.041 0.000 2.097 153 R HA -0.151 4.199 4.340 0.016 0.000 0.236 153 R C 2.282 178.563 176.300 -0.031 0.000 1.135 153 R CA 1.601 57.681 56.100 -0.034 0.000 0.934 153 R CB -0.549 29.726 30.300 -0.041 0.000 0.846 153 R HN 0.074 nan 8.270 nan 0.000 0.431 154 V N 0.777 120.669 119.914 -0.038 0.000 2.439 154 V HA -0.229 3.900 4.120 0.016 0.000 0.253 154 V C 1.912 177.996 176.094 -0.017 0.000 1.074 154 V CA 1.829 64.112 62.300 -0.029 0.000 1.076 154 V CB -0.165 31.637 31.823 -0.034 0.000 0.664 154 V HN 0.373 nan 8.190 nan 0.000 0.461 155 L N -1.168 120.045 121.223 -0.016 0.000 2.640 155 L HA 0.274 4.623 4.340 0.016 0.000 0.230 155 L C 2.250 179.115 176.870 -0.007 0.000 1.123 155 L CA 0.622 55.458 54.840 -0.008 0.000 0.900 155 L CB -0.224 41.832 42.059 -0.005 0.000 1.146 155 L HN 0.290 nan 8.230 nan 0.000 0.484 156 A N 1.191 124.004 122.820 -0.011 0.000 1.892 156 A HA -0.145 4.185 4.320 0.016 0.000 0.218 156 A C -0.110 177.470 177.584 -0.006 0.000 1.188 156 A CA 1.666 53.698 52.037 -0.009 0.000 0.631 156 A CB -1.706 17.287 19.000 -0.012 0.000 0.822 156 A HN 0.260 nan 8.150 nan 0.000 0.447 157 P HA -0.107 nan 4.420 nan 0.000 0.219 157 P C 0.593 177.893 177.300 -0.001 0.000 1.144 157 P CA 0.877 63.975 63.100 -0.003 0.000 0.806 157 P CB -0.046 31.653 31.700 -0.003 0.000 0.771 158 L N -2.343 118.880 121.223 -0.000 0.000 2.970 158 L HA 0.446 4.796 4.340 0.016 0.000 0.214 158 L C 0.918 177.788 176.870 0.001 0.000 1.317 158 L CA -0.487 54.354 54.840 0.002 0.000 1.187 158 L CB 0.094 42.155 42.059 0.003 0.000 2.155 158 L HN -0.075 nan 8.230 nan 0.000 0.554 159 S N -1.798 113.903 115.700 0.002 0.000 2.655 159 S HA 0.581 5.061 4.470 0.016 0.000 0.266 159 S C -0.846 173.756 174.600 0.003 0.000 1.149 159 S CA -0.565 57.636 58.200 0.002 0.000 0.818 159 S CB 0.720 63.921 63.200 0.001 0.000 1.130 159 S HN 0.784 nan 8.310 nan 0.000 0.476 160 A N 0.547 123.369 122.820 0.003 0.000 2.613 160 A HA 0.389 4.718 4.320 0.016 0.000 0.230 160 A C 1.223 178.810 177.584 0.004 0.000 1.051 160 A CA 1.549 53.588 52.037 0.004 0.000 0.754 160 A CB -0.954 18.048 19.000 0.003 0.000 0.979 160 A HN 1.574 nan 8.150 nan 0.000 0.510 161 Q N -0.787 119.016 119.800 0.004 0.000 2.281 161 Q HA -0.255 4.095 4.340 0.016 0.000 0.148 161 Q C 1.146 177.148 176.000 0.004 0.000 1.069 161 Q CA 2.763 58.568 55.803 0.004 0.000 1.297 161 Q CB -1.427 27.313 28.738 0.003 0.000 1.268 161 Q HN 0.962 nan 8.270 nan 0.000 0.952 162 E N -0.388 119.815 120.200 0.004 0.000 2.122 162 E HA -0.092 4.268 4.350 0.016 0.000 0.190 162 E C 1.588 178.191 176.600 0.006 0.000 0.977 162 E CA 1.033 57.436 56.400 0.004 0.000 0.820 162 E CB -0.035 29.668 29.700 0.004 0.000 0.770 162 E HN 0.544 nan 8.360 nan 0.000 0.462 163 Q N 0.269 120.072 119.800 0.006 0.000 2.187 163 Q HA -0.061 4.288 4.340 0.016 0.000 0.199 163 Q C 2.102 178.107 176.000 0.009 0.000 0.957 163 Q CA 0.612 56.419 55.803 0.008 0.000 0.857 163 Q CB 0.083 28.826 28.738 0.007 0.000 0.929 163 Q HN -0.063 nan 8.270 nan 0.000 0.453 164 R N 0.136 120.640 120.500 0.007 0.000 2.090 164 R HA -0.063 4.287 4.340 0.016 0.000 0.228 164 R C 2.283 178.587 176.300 0.007 0.000 1.110 164 R CA 1.627 57.731 56.100 0.007 0.000 0.973 164 R CB -0.727 29.577 30.300 0.006 0.000 0.869 164 R HN 0.139 nan 8.270 nan 0.000 0.440 165 T N -0.217 114.341 114.554 0.006 0.000 2.857 165 T HA -0.071 4.289 4.350 0.016 0.000 0.266 165 T C 1.670 176.374 174.700 0.006 0.000 1.048 165 T CA 1.127 63.230 62.100 0.005 0.000 1.139 165 T CB -0.217 68.653 68.868 0.004 0.000 0.874 165 T HN 0.159 nan 8.240 nan 0.000 0.455 166 L N 1.429 122.657 121.223 0.008 0.000 2.042 166 L HA 0.029 4.379 4.340 0.016 0.000 0.210 166 L C 2.370 179.247 176.870 0.011 0.000 1.076 166 L CA 2.367 57.213 54.840 0.010 0.000 0.749 166 L CB -0.896 41.170 42.059 0.012 0.000 0.893 166 L HN 0.406 nan 8.230 nan 0.000 0.432 167 E N -0.903 119.304 120.200 0.012 0.000 2.077 167 E HA -0.263 4.097 4.350 0.016 0.000 0.193 167 E C 2.124 178.730 176.600 0.010 0.000 0.989 167 E CA 1.215 57.622 56.400 0.013 0.000 0.800 167 E CB -0.172 29.536 29.700 0.013 0.000 0.746 167 E HN 0.565 nan 8.360 nan 0.000 0.452 168 E N 0.484 120.688 120.200 0.007 0.000 2.077 168 E HA -0.183 4.177 4.350 0.016 0.000 0.193 168 E C 2.281 178.883 176.600 0.004 0.000 0.989 168 E CA 0.878 57.281 56.400 0.005 0.000 0.800 168 E CB -0.076 29.626 29.700 0.004 0.000 0.746 168 E HN 0.348 nan 8.360 nan 0.000 0.452 169 L N 0.112 121.338 121.223 0.004 0.000 2.027 169 L HA -0.136 4.214 4.340 0.016 0.000 0.206 169 L C 2.724 179.596 176.870 0.003 0.000 1.074 169 L CA 1.092 55.933 54.840 0.003 0.000 0.745 169 L CB -0.568 41.492 42.059 0.002 0.000 0.898 169 L HN 0.095 nan 8.230 nan 0.000 0.433 170 A N 0.412 123.236 122.820 0.007 0.000 1.933 170 A HA -0.115 4.215 4.320 0.016 0.000 0.218 170 A C 2.388 179.976 177.584 0.007 0.000 1.175 170 A CA 1.724 53.766 52.037 0.009 0.000 0.628 170 A CB -1.172 17.838 19.000 0.016 0.000 0.814 170 A HN 0.448 nan 8.150 nan 0.000 0.444 171 G N -0.910 107.895 108.800 0.007 0.000 2.404 171 G HA2 -0.220 3.750 3.960 0.016 0.000 0.215 171 G HA3 -0.220 3.750 3.960 0.016 0.000 0.215 171 G C 1.781 176.682 174.900 0.002 0.000 1.174 171 G CA 0.865 45.968 45.100 0.006 0.000 0.780 171 G HN 0.491 nan 8.290 nan 0.000 0.537 172 R N -0.654 119.847 120.500 0.001 0.000 2.073 172 R HA 0.047 4.396 4.340 0.016 0.000 0.234 172 R C 2.726 179.025 176.300 -0.003 0.000 1.134 172 R CA 1.407 57.506 56.100 -0.001 0.000 0.952 172 R CB -0.292 30.007 30.300 -0.002 0.000 0.850 172 R HN 0.354 nan 8.270 nan 0.000 0.433 173 M N 0.048 119.646 119.600 -0.003 0.000 2.067 173 M HA -0.208 4.282 4.480 0.016 0.000 0.260 173 M C 2.266 178.563 176.300 -0.005 0.000 1.069 173 M CA 1.334 56.631 55.300 -0.005 0.000 1.117 173 M CB -0.291 32.306 32.600 -0.005 0.000 1.334 173 M HN 0.164 nan 8.290 nan 0.000 0.407 174 L N 0.609 121.830 121.223 -0.002 0.000 2.127 174 L HA -0.122 4.228 4.340 0.016 0.000 0.211 174 L C 2.373 179.241 176.870 -0.003 0.000 1.089 174 L CA 2.100 56.939 54.840 -0.002 0.000 0.757 174 L CB -0.800 41.260 42.059 0.002 0.000 0.899 174 L HN 0.222 nan 8.230 nan 0.000 0.434 175 A N -0.583 122.236 122.820 -0.002 0.000 1.930 175 A HA -0.010 4.320 4.320 0.016 0.000 0.217 175 A C 2.336 179.917 177.584 -0.004 0.000 1.175 175 A CA 1.304 53.339 52.037 -0.003 0.000 0.627 175 A CB -1.472 17.527 19.000 -0.002 0.000 0.815 175 A HN 0.520 nan 8.150 nan 0.000 0.443 176 G N -0.405 108.392 108.800 -0.005 0.000 2.422 176 G HA2 -0.099 3.871 3.960 0.016 0.000 0.218 176 G HA3 -0.099 3.871 3.960 0.016 0.000 0.218 176 G C 1.436 176.332 174.900 -0.007 0.000 1.140 176 G CA 0.956 46.052 45.100 -0.007 0.000 0.775 176 G HN 0.439 nan 8.290 nan 0.000 0.545 177 L N -0.197 121.022 121.223 -0.007 0.000 2.446 177 L HA 0.180 4.530 4.340 0.016 0.000 0.219 177 L C 1.297 178.163 176.870 -0.006 0.000 1.116 177 L CA 0.250 55.085 54.840 -0.008 0.000 0.844 177 L CB 0.150 42.204 42.059 -0.009 0.000 0.970 177 L HN 0.189 nan 8.230 nan 0.000 0.457 178 E N 1.038 121.235 120.200 -0.005 0.000 2.325 178 E HA 0.147 4.507 4.350 0.016 0.000 0.295 178 E C -0.301 176.296 176.600 -0.004 0.000 1.461 178 E CA -0.095 56.302 56.400 -0.004 0.000 1.698 178 E CB 0.288 29.986 29.700 -0.003 0.000 1.496 178 E HN 0.419 nan 8.360 nan 0.000 0.474 179 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 179 Q HA 0.000 4.350 4.340 0.016 0.000 0.214 179 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 179 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 179 Q HN 0.000 nan 8.270 nan 0.000 0.481