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 2o73_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDINVVNALA YEDFVKLFGN VVEKCPLISA AIWSYRPFKD LADIEARISE DATA SEQUENCE FIHSLPDSGK EGILRCHPDL AGRDLQSGTL TPESQEEQSQ AGMTTLDSAE DATA SEQUENCE IVHMYRLNSE YKERFGFPFV ICARLNNKAD IVRQLSERLK NRRTAELECA DATA SEQUENCE IEEVKKICSL RLHSIVL 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 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 D N 2.484 122.921 120.400 0.062 0.000 2.357 2 D HA 0.092 4.733 4.640 0.001 0.000 0.242 2 D C 0.518 176.870 176.300 0.087 0.000 1.153 2 D CA -0.320 53.716 54.000 0.061 0.000 0.918 2 D CB 1.356 42.184 40.800 0.047 0.000 1.181 2 D HN 0.785 nan 8.370 nan 0.000 0.435 3 I N 2.569 123.186 120.570 0.077 0.000 2.264 3 I HA -0.285 3.885 4.170 0.001 0.000 0.248 3 I C 1.699 177.886 176.117 0.116 0.000 1.111 3 I CA 1.547 62.908 61.300 0.102 0.000 1.382 3 I CB -0.699 37.349 38.000 0.080 0.000 1.060 3 I HN 0.477 nan 8.210 nan 0.000 0.418 4 N N -0.847 117.903 118.700 0.083 0.000 2.188 4 N HA -0.136 4.605 4.740 0.001 0.000 0.184 4 N C 1.840 177.405 175.510 0.092 0.000 1.018 4 N CA 1.388 54.481 53.050 0.072 0.000 0.858 4 N CB -0.163 38.352 38.487 0.048 0.000 0.989 4 N HN 0.223 nan 8.380 nan 0.000 0.426 5 V N 0.401 120.376 119.914 0.102 0.000 2.307 5 V HA -0.176 3.944 4.120 0.001 0.000 0.245 5 V C 2.218 178.422 176.094 0.183 0.000 1.045 5 V CA 1.215 63.585 62.300 0.117 0.000 1.024 5 V CB -0.445 31.436 31.823 0.095 0.000 0.651 5 V HN 0.134 nan 8.190 nan 0.000 0.449 6 V N 0.748 120.801 119.914 0.231 0.000 2.282 6 V HA -0.307 3.814 4.120 0.001 0.000 0.249 6 V C 2.304 178.632 176.094 0.390 0.000 1.057 6 V CA 2.375 64.900 62.300 0.375 0.000 1.032 6 V CB -0.899 31.147 31.823 0.372 0.000 0.645 6 V HN 0.575 nan 8.190 nan 0.000 0.447 7 N N 0.156 119.009 118.700 0.256 0.000 2.364 7 N HA -0.072 4.668 4.740 0.001 0.000 0.183 7 N C 1.595 177.154 175.510 0.082 0.000 1.022 7 N CA 1.444 54.573 53.050 0.132 0.000 0.883 7 N CB -0.283 38.229 38.487 0.041 0.000 0.965 7 N HN 0.542 nan 8.380 nan 0.000 0.438 8 A N 0.257 123.155 122.820 0.131 0.000 2.218 8 A HA 0.166 4.486 4.320 0.001 0.000 0.209 8 A C 0.827 178.525 177.584 0.190 0.000 1.168 8 A CA -0.188 51.920 52.037 0.118 0.000 0.804 8 A CB -0.138 18.916 19.000 0.089 0.000 0.834 8 A HN 0.142 nan 8.150 nan 0.000 0.482 9 L N 1.064 122.463 121.223 0.293 0.000 2.455 9 L HA 0.268 4.609 4.340 0.001 0.000 0.272 9 L C 1.027 178.158 176.870 0.435 0.000 1.174 9 L CA -0.500 54.550 54.840 0.351 0.000 0.869 9 L CB 0.491 42.845 42.059 0.491 0.000 1.130 9 L HN 0.332 nan 8.230 nan 0.000 0.474 10 A N 3.531 126.487 122.820 0.227 0.000 2.507 10 A HA 0.007 4.328 4.320 0.001 0.000 0.235 10 A C 0.851 178.338 177.584 -0.162 0.000 1.070 10 A CA 0.090 52.168 52.037 0.068 0.000 0.768 10 A CB -0.028 18.887 19.000 -0.142 0.000 1.011 10 A HN 0.827 nan 8.150 nan 0.000 0.502 11 Y N -0.495 119.390 120.300 -0.691 0.000 2.207 11 Y HA -0.199 4.352 4.550 0.001 0.000 0.287 11 Y C 1.683 177.337 175.900 -0.411 0.000 1.156 11 Y CA 1.767 59.120 58.100 -1.246 0.000 1.182 11 Y CB -0.641 36.728 38.460 -1.819 0.000 0.979 11 Y HN 0.763 nan 8.280 nan 0.000 0.521 12 E N 0.704 120.543 120.200 -0.602 0.000 2.085 12 E HA -0.201 4.150 4.350 0.001 0.000 0.194 12 E C 1.709 178.260 176.600 -0.082 0.000 0.994 12 E CA 1.498 57.759 56.400 -0.231 0.000 0.801 12 E CB -0.191 29.319 29.700 -0.317 0.000 0.743 12 E HN 0.604 nan 8.360 nan 0.000 0.453 13 D N 0.025 120.382 120.400 -0.071 0.000 2.149 13 D HA -0.126 4.515 4.640 0.001 0.000 0.201 13 D C 1.734 178.097 176.300 0.105 0.000 0.972 13 D CA 0.627 54.634 54.000 0.011 0.000 0.835 13 D CB -0.280 40.537 40.800 0.028 0.000 0.966 13 D HN 0.091 nan 8.370 nan 0.000 0.476 14 F N 1.729 121.719 119.950 0.067 0.000 2.095 14 F HA -0.235 4.293 4.527 0.001 0.000 0.298 14 F C 2.263 178.194 175.800 0.219 0.000 1.104 14 F CA 1.127 59.279 58.000 0.253 0.000 1.232 14 F CB -0.089 39.118 39.000 0.344 0.000 0.987 14 F HN -0.236 nan 8.300 nan 0.000 0.475 15 V N 0.260 120.322 119.914 0.247 0.000 2.427 15 V HA -0.286 3.834 4.120 0.001 0.000 0.248 15 V C 2.305 178.403 176.094 0.007 0.000 1.051 15 V CA 2.089 64.466 62.300 0.127 0.000 1.048 15 V CB -0.748 31.144 31.823 0.115 0.000 0.666 15 V HN 0.219 nan 8.190 nan 0.000 0.456 16 K N 0.542 120.931 120.400 -0.019 0.000 2.057 16 K HA -0.181 4.139 4.320 0.001 0.000 0.207 16 K C 1.876 178.390 176.600 -0.144 0.000 1.049 16 K CA 1.728 57.974 56.287 -0.068 0.000 0.931 16 K CB -0.549 31.913 32.500 -0.064 0.000 0.714 16 K HN 0.357 nan 8.250 nan 0.000 0.440 17 L N -0.817 120.267 121.223 -0.232 0.000 2.068 17 L HA 0.174 4.514 4.340 0.001 0.000 0.204 17 L C 1.270 177.768 176.870 -0.619 0.000 1.076 17 L CA 1.617 56.172 54.840 -0.476 0.000 0.753 17 L CB -0.215 41.438 42.059 -0.678 0.000 0.910 17 L HN 0.140 nan 8.230 nan 0.000 0.439 18 F N -0.678 119.081 119.950 -0.318 0.000 2.664 18 F HA 0.358 4.885 4.527 0.001 0.000 0.303 18 F C 2.146 177.825 175.800 -0.203 0.000 1.092 18 F CA 0.267 58.067 58.000 -0.334 0.000 1.305 18 F CB -0.625 37.994 39.000 -0.635 0.000 1.054 18 F HN 0.075 nan 8.300 nan 0.000 0.565 19 G N -0.225 108.560 108.800 -0.026 0.000 2.498 19 G HA2 -0.265 3.695 3.960 0.001 0.000 0.219 19 G HA3 -0.265 3.695 3.960 0.001 0.000 0.219 19 G C 1.284 176.175 174.900 -0.015 0.000 1.119 19 G CA 0.610 45.706 45.100 -0.006 0.000 0.766 19 G HN 0.399 nan 8.290 nan 0.000 0.552 20 N N 0.143 118.826 118.700 -0.028 0.000 2.282 20 N HA 0.052 4.792 4.740 0.001 0.000 0.240 20 N C 2.016 177.514 175.510 -0.020 0.000 1.182 20 N CA 0.243 53.272 53.050 -0.035 0.000 0.874 20 N CB 0.786 39.243 38.487 -0.050 0.000 1.126 20 N HN 0.154 nan 8.380 nan 0.000 0.516 21 V N -1.663 118.258 119.914 0.012 0.000 2.759 21 V HA 0.090 4.210 4.120 0.001 0.000 0.256 21 V C 0.712 176.819 176.094 0.022 0.000 1.080 21 V CA 0.841 63.160 62.300 0.031 0.000 1.101 21 V CB -0.296 31.567 31.823 0.066 0.000 0.698 21 V HN -0.108 nan 8.190 nan 0.000 0.477 22 V N 1.483 121.402 119.914 0.010 0.000 2.378 22 V HA 0.414 4.535 4.120 0.001 0.000 0.288 22 V C 0.013 176.065 176.094 -0.070 0.000 1.016 22 V CA -0.718 61.589 62.300 0.010 0.000 0.840 22 V CB 1.178 33.029 31.823 0.047 0.000 0.994 22 V HN 0.516 nan 8.190 nan 0.000 0.431 23 E N 5.096 125.179 120.200 -0.196 0.000 2.729 23 E HA -0.060 4.291 4.350 0.001 0.000 0.246 23 E C 0.599 177.050 176.600 -0.249 0.000 0.984 23 E CA 0.717 56.919 56.400 -0.330 0.000 0.951 23 E CB -0.214 29.059 29.700 -0.712 0.000 0.914 23 E HN 0.572 nan 8.360 nan 0.000 0.509 24 K N 2.397 122.714 120.400 -0.137 0.000 3.016 24 K HA -0.221 4.099 4.320 0.001 0.000 0.262 24 K C -0.843 175.729 176.600 -0.046 0.000 1.043 24 K CA 0.809 57.048 56.287 -0.080 0.000 0.761 24 K CB -2.127 30.327 32.500 -0.076 0.000 1.230 24 K HN 0.493 nan 8.250 nan 0.000 0.485 25 C N 0.419 119.697 119.300 -0.037 0.000 3.276 25 C HA 0.164 4.624 4.460 0.001 0.000 0.226 25 C C -0.779 174.210 174.990 -0.002 0.000 1.502 25 C CA -1.113 57.904 59.018 -0.002 0.000 1.488 25 C CB 0.221 27.974 27.740 0.021 0.000 2.014 25 C HN 0.321 nan 8.230 nan 0.000 0.492 26 P HA -0.156 nan 4.420 nan 0.000 0.222 26 P C 1.702 179.002 177.300 0.001 0.000 1.147 26 P CA 1.017 64.120 63.100 0.004 0.000 0.790 26 P CB 0.107 31.809 31.700 0.004 0.000 0.780 27 L N -1.071 120.147 121.223 -0.008 0.000 2.079 27 L HA -0.159 4.181 4.340 0.001 0.000 0.210 27 L C 2.239 179.025 176.870 -0.141 0.000 1.081 27 L CA 1.653 56.474 54.840 -0.031 0.000 0.752 27 L CB -0.770 41.299 42.059 0.016 0.000 0.896 27 L HN -0.154 nan 8.230 nan 0.000 0.433 28 I N 0.649 121.124 120.570 -0.157 0.000 2.163 28 I HA -0.289 3.882 4.170 0.001 0.000 0.240 28 I C 2.957 178.948 176.117 -0.209 0.000 1.081 28 I CA 1.544 62.633 61.300 -0.351 0.000 1.353 28 I CB -0.460 37.465 38.000 -0.125 0.000 1.054 28 I HN 0.480 nan 8.210 nan 0.000 0.407 29 S N 1.431 117.120 115.700 -0.018 0.000 2.382 29 S HA -0.176 4.294 4.470 0.001 0.000 0.228 29 S C 2.240 177.023 174.600 0.305 0.000 1.027 29 S CA 0.994 59.288 58.200 0.156 0.000 0.991 29 S CB -0.598 62.678 63.200 0.128 0.000 0.823 29 S HN 0.397 nan 8.310 nan 0.000 0.469 30 A N 2.166 125.074 122.820 0.147 0.000 1.902 30 A HA 0.268 4.589 4.320 0.001 0.000 0.217 30 A C 2.589 180.214 177.584 0.068 0.000 1.181 30 A CA 1.900 54.010 52.037 0.121 0.000 0.623 30 A CB -1.565 17.441 19.000 0.010 0.000 0.818 30 A HN 0.946 nan 8.150 nan 0.000 0.443 31 A N 0.788 123.567 122.820 -0.068 0.000 1.877 31 A HA -0.122 4.198 4.320 0.001 0.000 0.216 31 A C 2.128 179.712 177.584 0.000 0.000 1.186 31 A CA 1.651 53.615 52.037 -0.120 0.000 0.620 31 A CB -0.887 17.820 19.000 -0.489 0.000 0.822 31 A HN 1.036 nan 8.150 nan 0.000 0.443 32 I N -4.513 116.120 120.570 0.106 0.000 2.614 32 I HA -0.124 4.047 4.170 0.001 0.000 0.258 32 I C 2.184 178.488 176.117 0.311 0.000 1.189 32 I CA 1.226 62.736 61.300 0.351 0.000 1.462 32 I CB -0.411 37.813 38.000 0.374 0.000 1.092 32 I HN 0.495 nan 8.210 nan 0.000 0.442 33 W N 2.320 123.579 121.300 -0.067 0.000 2.387 33 W HA -0.187 4.474 4.660 0.001 0.000 0.272 33 W C 2.283 178.601 176.519 -0.334 0.000 1.224 33 W CA 1.753 58.897 57.345 -0.334 0.000 1.210 33 W CB -0.059 29.165 29.460 -0.393 0.000 1.125 33 W HN 0.092 nan 8.180 nan 0.000 0.572 34 S N -0.749 114.828 115.700 -0.205 0.000 2.447 34 S HA -0.193 4.278 4.470 0.001 0.000 0.233 34 S C 0.823 175.029 174.600 -0.658 0.000 1.006 34 S CA 1.048 58.965 58.200 -0.470 0.000 0.957 34 S CB -0.520 62.363 63.200 -0.529 0.000 0.773 34 S HN 0.371 nan 8.310 nan 0.000 0.507 35 Y N 1.410 121.541 120.300 -0.280 0.000 2.461 35 Y HA 0.292 4.842 4.550 0.001 0.000 0.277 35 Y C 1.028 176.535 175.900 -0.654 0.000 1.182 35 Y CA -0.631 57.277 58.100 -0.321 0.000 1.276 35 Y CB -0.410 37.985 38.460 -0.109 0.000 1.087 35 Y HN -0.010 nan 8.280 nan 0.000 0.519 36 R N 2.248 122.208 120.500 -0.899 0.000 2.756 36 R HA 0.035 4.376 4.340 0.001 0.000 0.264 36 R C -2.045 173.892 176.300 -0.606 0.000 1.026 36 R CA -1.130 54.319 56.100 -1.085 0.000 1.121 36 R CB -0.297 29.344 30.300 -1.099 0.000 0.999 36 R HN 0.080 nan 8.270 nan 0.000 0.449 37 P HA 0.092 nan 4.420 nan 0.000 0.277 37 P C -0.921 176.081 177.300 -0.498 0.000 1.240 37 P CA -0.078 62.742 63.100 -0.467 0.000 0.798 37 P CB 0.485 32.053 31.700 -0.220 0.000 0.979 38 F N 0.678 120.579 119.950 -0.082 0.000 2.396 38 F HA 0.309 4.836 4.527 0.001 0.000 0.343 38 F C 2.086 177.865 175.800 -0.036 0.000 1.104 38 F CA -0.470 57.500 58.000 -0.050 0.000 1.161 38 F CB 1.135 40.112 39.000 -0.039 0.000 1.146 38 F HN 0.330 nan 8.300 nan 0.000 0.522 39 K N 0.757 121.235 120.400 0.130 0.000 2.057 39 K HA -0.128 4.193 4.320 0.001 0.000 0.207 39 K C -0.457 176.185 176.600 0.071 0.000 1.049 39 K CA 1.882 58.208 56.287 0.066 0.000 0.931 39 K CB 0.075 32.599 32.500 0.041 0.000 0.714 39 K HN 0.902 nan 8.250 nan 0.000 0.440 40 D N -3.008 117.443 120.400 0.084 0.000 2.792 40 D HA -0.036 4.605 4.640 0.001 0.000 0.335 40 D C 0.279 176.583 176.300 0.005 0.000 1.353 40 D CA -0.691 53.334 54.000 0.043 0.000 0.839 40 D CB 0.013 40.827 40.800 0.023 0.000 1.396 40 D HN -0.114 nan 8.370 nan 0.000 0.479 41 L N 0.726 121.924 121.223 -0.042 0.000 2.042 41 L HA 0.055 4.396 4.340 0.001 0.000 0.210 41 L C 2.246 179.060 176.870 -0.093 0.000 1.076 41 L CA 2.819 57.590 54.840 -0.115 0.000 0.749 41 L CB -1.270 40.686 42.059 -0.172 0.000 0.893 41 L HN 0.692 nan 8.230 nan 0.000 0.432 42 A N -1.128 121.671 122.820 -0.036 0.000 1.978 42 A HA -0.279 4.041 4.320 0.001 0.000 0.220 42 A C 2.096 179.672 177.584 -0.013 0.000 1.170 42 A CA 1.917 53.947 52.037 -0.012 0.000 0.636 42 A CB -0.846 18.158 19.000 0.007 0.000 0.810 42 A HN 0.562 nan 8.150 nan 0.000 0.448 43 D N -0.104 120.298 120.400 0.003 0.000 2.117 43 D HA -0.090 4.550 4.640 0.001 0.000 0.198 43 D C 1.781 178.089 176.300 0.013 0.000 0.982 43 D CA 1.120 55.147 54.000 0.045 0.000 0.828 43 D CB -0.235 40.638 40.800 0.122 0.000 0.967 43 D HN 0.483 nan 8.370 nan 0.000 0.464 44 I N 0.790 121.275 120.570 -0.141 0.000 2.127 44 I HA -0.252 3.919 4.170 0.001 0.000 0.241 44 I C 2.325 178.330 176.117 -0.185 0.000 1.075 44 I CA 1.230 62.297 61.300 -0.389 0.000 1.334 44 I CB -0.327 37.319 38.000 -0.591 0.000 1.040 44 I HN 0.109 nan 8.210 nan 0.000 0.405 45 E N 0.867 120.996 120.200 -0.118 0.000 2.085 45 E HA -0.238 4.113 4.350 0.001 0.000 0.194 45 E C 2.333 178.921 176.600 -0.019 0.000 0.994 45 E CA 1.409 57.778 56.400 -0.051 0.000 0.801 45 E CB -0.188 29.502 29.700 -0.017 0.000 0.743 45 E HN 0.548 nan 8.360 nan 0.000 0.453 46 A N 1.754 124.565 122.820 -0.015 0.000 1.902 46 A HA -0.176 4.144 4.320 0.001 0.000 0.217 46 A C 2.107 179.693 177.584 0.003 0.000 1.181 46 A CA 1.080 53.112 52.037 -0.007 0.000 0.623 46 A CB -0.262 18.732 19.000 -0.010 0.000 0.818 46 A HN 0.024 nan 8.150 nan 0.000 0.443 47 R N -0.232 120.279 120.500 0.018 0.000 2.081 47 R HA -0.026 4.314 4.340 0.001 0.000 0.235 47 R C 1.997 178.365 176.300 0.113 0.000 1.131 47 R CA 1.360 57.487 56.100 0.045 0.000 0.960 47 R CB -0.975 29.420 30.300 0.158 0.000 0.856 47 R HN 0.663 nan 8.270 nan 0.000 0.436 48 I N 0.268 120.886 120.570 0.080 0.000 2.179 48 I HA -0.272 3.899 4.170 0.001 0.000 0.242 48 I C 2.581 178.785 176.117 0.146 0.000 1.088 48 I CA 1.408 62.773 61.300 0.108 0.000 1.357 48 I CB -0.376 37.649 38.000 0.041 0.000 1.051 48 I HN 0.136 nan 8.210 nan 0.000 0.409 49 S N 0.433 116.184 115.700 0.084 0.000 2.370 49 S HA -0.234 4.237 4.470 0.001 0.000 0.226 49 S C 1.900 176.560 174.600 0.100 0.000 1.033 49 S CA 1.738 59.981 58.200 0.072 0.000 1.011 49 S CB -0.218 62.993 63.200 0.018 0.000 0.852 49 S HN 0.427 nan 8.310 nan 0.000 0.457 50 E N -0.537 119.715 120.200 0.087 0.000 2.106 50 E HA -0.066 4.285 4.350 0.001 0.000 0.192 50 E C 1.692 178.373 176.600 0.134 0.000 0.984 50 E CA 1.166 57.615 56.400 0.082 0.000 0.806 50 E CB -0.244 29.459 29.700 0.006 0.000 0.750 50 E HN 0.656 nan 8.360 nan 0.000 0.458 51 F N 1.278 121.261 119.950 0.055 0.000 2.075 51 F HA -0.184 4.343 4.527 0.001 0.000 0.297 51 F C 1.964 177.807 175.800 0.072 0.000 1.113 51 F CA 1.406 59.456 58.000 0.083 0.000 1.218 51 F CB -0.091 38.979 39.000 0.117 0.000 0.984 51 F HN -0.086 nan 8.300 nan 0.000 0.472 52 I N -0.402 120.316 120.570 0.247 0.000 2.163 52 I HA -0.388 3.783 4.170 0.001 0.000 0.243 52 I C 2.602 178.733 176.117 0.024 0.000 1.085 52 I CA 1.895 63.272 61.300 0.129 0.000 1.347 52 I CB -0.900 37.192 38.000 0.152 0.000 1.044 52 I HN 0.299 nan 8.210 nan 0.000 0.408 53 H N 0.708 119.758 119.070 -0.033 0.000 2.456 53 H HA -0.151 4.405 4.556 0.001 0.000 0.296 53 H C 2.371 177.646 175.328 -0.088 0.000 1.079 53 H CA 1.702 57.718 56.048 -0.052 0.000 1.322 53 H CB 0.288 30.029 29.762 -0.034 0.000 1.388 53 H HN 0.392 nan 8.280 nan 0.000 0.538 54 S N 0.287 115.895 115.700 -0.154 0.000 2.515 54 S HA 0.032 4.503 4.470 0.001 0.000 0.231 54 S C 1.062 175.500 174.600 -0.271 0.000 0.987 54 S CA -0.202 57.861 58.200 -0.227 0.000 0.936 54 S CB -0.371 62.694 63.200 -0.226 0.000 0.766 54 S HN 0.208 nan 8.310 nan 0.000 0.528 55 L N 2.550 123.608 121.223 -0.275 0.000 2.452 55 L HA 0.363 4.704 4.340 0.001 0.000 0.267 55 L C -1.835 174.938 176.870 -0.161 0.000 1.188 55 L CA -2.174 52.536 54.840 -0.217 0.000 0.821 55 L CB -0.014 41.949 42.059 -0.160 0.000 1.102 55 L HN 0.141 nan 8.230 nan 0.000 0.470 56 P HA 0.050 nan 4.420 nan 0.000 0.272 56 P C -0.286 176.974 177.300 -0.067 0.000 1.240 56 P CA -0.372 62.678 63.100 -0.084 0.000 0.791 56 P CB 0.703 32.371 31.700 -0.053 0.000 0.978 57 D N -0.033 120.338 120.400 -0.049 0.000 2.158 57 D HA -0.159 4.482 4.640 0.001 0.000 0.197 57 D C 1.990 178.286 176.300 -0.007 0.000 0.995 57 D CA 2.033 56.017 54.000 -0.027 0.000 0.846 57 D CB -0.628 40.172 40.800 -0.001 0.000 0.941 57 D HN 0.457 nan 8.370 nan 0.000 0.456 58 S N -0.360 115.342 115.700 0.005 0.000 2.400 58 S HA -0.113 4.358 4.470 0.001 0.000 0.232 58 S C 2.217 176.826 174.600 0.014 0.000 1.025 58 S CA 1.382 59.596 58.200 0.023 0.000 0.993 58 S CB -0.866 62.348 63.200 0.023 0.000 0.808 58 S HN 0.277 nan 8.310 nan 0.000 0.478 59 G N 1.764 110.560 108.800 -0.006 0.000 2.394 59 G HA2 -0.074 3.887 3.960 0.001 0.000 0.215 59 G HA3 -0.074 3.887 3.960 0.001 0.000 0.215 59 G C 1.536 176.432 174.900 -0.006 0.000 1.165 59 G CA 0.628 45.727 45.100 -0.001 0.000 0.784 59 G HN 0.574 nan 8.290 nan 0.000 0.535 60 K N 0.483 120.860 120.400 -0.039 0.000 2.025 60 K HA -0.040 4.281 4.320 0.001 0.000 0.207 60 K C 2.426 178.945 176.600 -0.134 0.000 1.049 60 K CA 1.333 57.575 56.287 -0.076 0.000 0.933 60 K CB -0.166 32.278 32.500 -0.094 0.000 0.714 60 K HN 0.352 nan 8.250 nan 0.000 0.438 61 E N 0.153 120.287 120.200 -0.109 0.000 2.085 61 E HA -0.181 4.170 4.350 0.001 0.000 0.194 61 E C 2.205 178.802 176.600 -0.005 0.000 0.994 61 E CA 1.184 57.530 56.400 -0.091 0.000 0.801 61 E CB -0.265 29.503 29.700 0.113 0.000 0.743 61 E HN 0.479 nan 8.360 nan 0.000 0.453 62 G N 1.275 110.093 108.800 0.029 0.000 2.440 62 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 62 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 62 G C 1.603 176.543 174.900 0.066 0.000 1.154 62 G CA 0.723 45.858 45.100 0.058 0.000 0.767 62 G HN 0.126 nan 8.290 nan 0.000 0.552 63 I N 0.405 121.005 120.570 0.050 0.000 2.163 63 I HA -0.182 3.988 4.170 0.001 0.000 0.243 63 I C 2.745 178.964 176.117 0.170 0.000 1.085 63 I CA 0.816 62.175 61.300 0.098 0.000 1.347 63 I CB -0.228 37.821 38.000 0.081 0.000 1.044 63 I HN 0.142 nan 8.210 nan 0.000 0.408 64 L N 0.075 121.295 121.223 -0.005 0.000 2.042 64 L HA -0.207 4.134 4.340 0.001 0.000 0.210 64 L C 2.587 179.550 176.870 0.155 0.000 1.076 64 L CA 1.445 56.240 54.840 -0.075 0.000 0.749 64 L CB -0.596 41.227 42.059 -0.394 0.000 0.893 64 L HN 0.160 nan 8.230 nan 0.000 0.432 65 R N -1.104 119.490 120.500 0.157 0.000 2.285 65 R HA -0.084 4.256 4.340 0.001 0.000 0.213 65 R C 2.023 178.414 176.300 0.152 0.000 1.068 65 R CA 0.795 57.002 56.100 0.179 0.000 1.004 65 R CB -0.446 29.950 30.300 0.159 0.000 0.873 65 R HN 0.401 nan 8.270 nan 0.000 0.467 66 C N -0.409 118.985 119.300 0.157 0.000 2.562 66 C HA 0.097 4.557 4.460 0.001 0.000 0.266 66 C C 0.505 175.505 174.990 0.016 0.000 1.382 66 C CA -0.301 58.759 59.018 0.070 0.000 1.742 66 C CB -1.217 26.533 27.740 0.016 0.000 1.812 66 C HN 0.359 nan 8.230 nan 0.000 0.559 67 H N 1.334 120.418 119.070 0.024 0.000 2.511 67 H HA 0.340 4.897 4.556 0.001 0.000 0.346 67 H C -2.016 173.330 175.328 0.030 0.000 1.128 67 H CA -1.098 54.958 56.048 0.013 0.000 1.342 67 H CB 0.302 30.058 29.762 -0.010 0.000 1.470 67 H HN 0.168 nan 8.280 nan 0.000 0.546 68 P HA 0.065 nan 4.420 nan 0.000 0.276 68 P C -0.532 176.829 177.300 0.103 0.000 1.244 68 P CA -0.590 62.564 63.100 0.090 0.000 0.801 68 P CB 1.089 32.823 31.700 0.056 0.000 1.006 69 D N 0.755 121.210 120.400 0.091 0.000 2.423 69 D HA 0.098 4.738 4.640 0.001 0.000 0.238 69 D C 0.484 176.833 176.300 0.082 0.000 1.142 69 D CA 0.148 54.201 54.000 0.088 0.000 0.884 69 D CB 0.240 41.085 40.800 0.075 0.000 1.199 69 D HN 0.267 nan 8.370 nan 0.000 0.438 70 L N 1.390 122.669 121.223 0.093 0.000 2.513 70 L HA 0.109 4.450 4.340 0.001 0.000 0.272 70 L C 1.104 178.015 176.870 0.069 0.000 1.187 70 L CA -0.044 54.846 54.840 0.084 0.000 0.895 70 L CB 0.092 42.219 42.059 0.113 0.000 1.147 70 L HN 0.643 nan 8.230 nan 0.000 0.483 71 A N 2.771 125.628 122.820 0.062 0.000 2.745 71 A HA -0.136 4.184 4.320 0.001 0.000 0.296 71 A C 0.716 178.349 177.584 0.081 0.000 1.500 71 A CA 0.791 52.866 52.037 0.062 0.000 0.766 71 A CB -2.147 16.888 19.000 0.057 0.000 1.030 71 A HN 0.947 nan 8.150 nan 0.000 0.489 72 G N -1.470 107.379 108.800 0.082 0.000 3.008 72 G HA2 0.523 4.484 3.960 0.001 0.000 0.181 72 G HA3 0.523 4.484 3.960 0.001 0.000 0.181 72 G C 0.725 175.679 174.900 0.090 0.000 1.309 72 G CA 0.203 45.365 45.100 0.103 0.000 1.009 72 G HN 0.454 nan 8.290 nan 0.000 0.584 73 R N -0.513 120.044 120.500 0.095 0.000 2.081 73 R HA -0.090 4.250 4.340 0.001 0.000 0.235 73 R C 1.782 178.115 176.300 0.055 0.000 1.131 73 R CA 1.936 58.083 56.100 0.077 0.000 0.960 73 R CB -0.336 30.013 30.300 0.081 0.000 0.856 73 R HN 0.453 nan 8.270 nan 0.000 0.436 74 D N 0.632 121.063 120.400 0.052 0.000 2.117 74 D HA -0.157 4.483 4.640 0.001 0.000 0.198 74 D C 1.834 178.154 176.300 0.034 0.000 0.982 74 D CA 0.666 54.689 54.000 0.039 0.000 0.828 74 D CB -0.258 40.563 40.800 0.036 0.000 0.967 74 D HN 0.132 nan 8.370 nan 0.000 0.464 75 L N 0.979 122.225 121.223 0.039 0.000 2.012 75 L HA -0.210 4.131 4.340 0.001 0.000 0.210 75 L C 2.040 178.928 176.870 0.030 0.000 1.073 75 L CA 1.746 56.606 54.840 0.034 0.000 0.748 75 L CB -0.492 41.591 42.059 0.040 0.000 0.891 75 L HN -0.086 nan 8.230 nan 0.000 0.431 76 Q N -0.603 119.218 119.800 0.036 0.000 2.124 76 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 76 Q C 2.209 178.223 176.000 0.023 0.000 0.977 76 Q CA 1.797 57.617 55.803 0.029 0.000 0.850 76 Q CB -0.373 28.385 28.738 0.033 0.000 0.901 76 Q HN 0.592 nan 8.270 nan 0.000 0.429 77 S N -0.958 114.757 115.700 0.024 0.000 2.593 77 S HA 0.182 4.652 4.470 0.001 0.000 0.217 77 S C 1.120 175.729 174.600 0.015 0.000 0.966 77 S CA 0.518 58.730 58.200 0.019 0.000 0.914 77 S CB 0.364 63.577 63.200 0.021 0.000 0.776 77 S HN 0.569 nan 8.310 nan 0.000 0.523 78 G N 2.486 111.295 108.800 0.015 0.000 2.221 78 G HA2 -0.290 3.670 3.960 0.001 0.000 0.265 78 G HA3 -0.290 3.670 3.960 0.001 0.000 0.265 78 G C 0.464 175.369 174.900 0.009 0.000 1.041 78 G CA 0.683 45.789 45.100 0.011 0.000 0.807 78 G HN 0.689 nan 8.290 nan 0.000 0.502 79 T N -1.832 112.729 114.554 0.012 0.000 3.215 79 T HA 0.624 4.974 4.350 0.001 0.000 0.271 79 T C 0.886 175.590 174.700 0.007 0.000 1.012 79 T CA -0.418 61.688 62.100 0.009 0.000 0.899 79 T CB 0.414 69.289 68.868 0.012 0.000 1.089 79 T HN 0.412 nan 8.240 nan 0.000 0.552 80 L N 2.828 124.055 121.223 0.007 0.000 2.453 80 L HA 0.398 4.739 4.340 0.001 0.000 0.261 80 L C 1.321 178.187 176.870 -0.007 0.000 1.179 80 L CA -0.920 53.921 54.840 0.002 0.000 0.813 80 L CB 0.607 42.671 42.059 0.007 0.000 1.110 80 L HN 0.342 nan 8.230 nan 0.000 0.466 81 T N -1.368 113.176 114.554 -0.016 0.000 2.855 81 T HA 0.059 4.409 4.350 0.001 0.000 0.322 81 T C -1.852 172.836 174.700 -0.020 0.000 1.088 81 T CA -1.185 60.901 62.100 -0.024 0.000 1.104 81 T CB 0.508 69.353 68.868 -0.037 0.000 0.996 81 T HN 0.405 nan 8.240 nan 0.000 0.549 82 P HA -0.047 nan 4.420 nan 0.000 0.216 82 P C 1.306 178.596 177.300 -0.018 0.000 1.150 82 P CA 1.022 64.110 63.100 -0.020 0.000 0.837 82 P CB 0.048 31.732 31.700 -0.026 0.000 0.786 83 E N -0.521 119.665 120.200 -0.023 0.000 2.031 83 E HA -0.120 4.230 4.350 0.001 0.000 0.193 83 E C 2.218 178.812 176.600 -0.009 0.000 0.994 83 E CA 1.564 57.954 56.400 -0.018 0.000 0.800 83 E CB -0.982 28.704 29.700 -0.022 0.000 0.752 83 E HN 0.116 nan 8.360 nan 0.000 0.447 84 S N 0.385 116.079 115.700 -0.010 0.000 2.368 84 S HA -0.226 4.244 4.470 0.001 0.000 0.225 84 S C 1.931 176.535 174.600 0.006 0.000 1.030 84 S CA 1.311 59.512 58.200 0.001 0.000 0.999 84 S CB -0.253 62.947 63.200 -0.000 0.000 0.844 84 S HN 0.175 nan 8.310 nan 0.000 0.459 85 Q N 1.716 121.517 119.800 0.002 0.000 2.014 85 Q HA -0.178 4.163 4.340 0.001 0.000 0.207 85 Q C 1.843 177.846 176.000 0.005 0.000 0.993 85 Q CA 1.999 57.805 55.803 0.005 0.000 0.850 85 Q CB -0.496 28.242 28.738 0.001 0.000 0.916 85 Q HN 0.609 nan 8.270 nan 0.000 0.417 86 E N -0.104 120.097 120.200 0.001 0.000 2.058 86 E HA -0.240 4.110 4.350 0.001 0.000 0.194 86 E C 2.101 178.704 176.600 0.004 0.000 0.997 86 E CA 1.505 57.906 56.400 0.001 0.000 0.801 86 E CB -0.149 29.549 29.700 -0.003 0.000 0.746 86 E HN 0.516 nan 8.360 nan 0.000 0.450 87 E N 0.650 120.853 120.200 0.005 0.000 2.051 87 E HA -0.201 4.150 4.350 0.001 0.000 0.192 87 E C 2.234 178.842 176.600 0.013 0.000 0.991 87 E CA 1.051 57.456 56.400 0.008 0.000 0.799 87 E CB 0.009 29.715 29.700 0.009 0.000 0.748 87 E HN 0.265 nan 8.360 nan 0.000 0.449 88 Q N 0.165 119.975 119.800 0.017 0.000 2.079 88 Q HA -0.130 4.210 4.340 0.001 0.000 0.200 88 Q C 2.478 178.490 176.000 0.020 0.000 0.974 88 Q CA 1.518 57.335 55.803 0.023 0.000 0.840 88 Q CB -0.117 28.638 28.738 0.028 0.000 0.898 88 Q HN 0.270 nan 8.270 nan 0.000 0.430 89 S N 0.939 116.648 115.700 0.016 0.000 2.365 89 S HA -0.314 4.156 4.470 0.001 0.000 0.225 89 S C 2.006 176.614 174.600 0.012 0.000 1.039 89 S CA 1.651 59.859 58.200 0.013 0.000 1.033 89 S CB -0.459 62.746 63.200 0.010 0.000 0.887 89 S HN 0.452 nan 8.310 nan 0.000 0.447 90 Q N 1.287 121.093 119.800 0.011 0.000 2.291 90 Q HA 0.074 4.414 4.340 0.001 0.000 0.205 90 Q C 1.935 177.942 176.000 0.012 0.000 0.970 90 Q CA 1.127 56.935 55.803 0.009 0.000 0.876 90 Q CB -0.459 28.283 28.738 0.006 0.000 0.935 90 Q HN 0.747 nan 8.270 nan 0.000 0.455 91 A N -0.410 122.420 122.820 0.016 0.000 2.218 91 A HA 0.341 4.661 4.320 0.001 0.000 0.209 91 A C 1.524 179.122 177.584 0.023 0.000 1.168 91 A CA 0.757 52.806 52.037 0.021 0.000 0.804 91 A CB -0.146 18.870 19.000 0.026 0.000 0.834 91 A HN 0.660 nan 8.150 nan 0.000 0.482 92 G N -1.677 107.135 108.800 0.021 0.000 2.176 92 G HA2 -0.252 3.708 3.960 0.001 0.000 0.232 92 G HA3 -0.252 3.708 3.960 0.001 0.000 0.232 92 G C 0.857 175.772 174.900 0.025 0.000 0.986 92 G CA 0.436 45.550 45.100 0.022 0.000 0.643 92 G HN 0.197 nan 8.290 nan 0.000 0.522 93 M N 1.534 121.151 119.600 0.028 0.000 2.374 93 M HA 0.006 4.486 4.480 0.001 0.000 0.264 93 M C 2.596 178.913 176.300 0.029 0.000 1.067 93 M CA 2.173 57.492 55.300 0.032 0.000 1.103 93 M CB -1.503 31.119 32.600 0.036 0.000 1.402 93 M HN 0.637 nan 8.290 nan 0.000 0.444 94 T N -4.266 110.303 114.554 0.024 0.000 3.067 94 T HA -0.009 4.342 4.350 0.001 0.000 0.257 94 T C 1.539 176.251 174.700 0.019 0.000 1.105 94 T CA 1.267 63.380 62.100 0.021 0.000 1.104 94 T CB -0.307 68.571 68.868 0.017 0.000 0.925 94 T HN 0.294 nan 8.240 nan 0.000 0.498 95 T N 1.499 116.064 114.554 0.020 0.000 3.228 95 T HA 0.442 4.792 4.350 0.001 0.000 0.278 95 T C 0.165 174.878 174.700 0.021 0.000 1.014 95 T CA -0.628 61.483 62.100 0.018 0.000 0.904 95 T CB -0.783 68.094 68.868 0.015 0.000 1.110 95 T HN 0.345 nan 8.240 nan 0.000 0.541 96 L N 3.143 124.381 121.223 0.025 0.000 2.456 96 L HA 0.308 4.648 4.340 0.001 0.000 0.272 96 L C 0.790 177.676 176.870 0.026 0.000 1.189 96 L CA -0.637 54.221 54.840 0.030 0.000 0.846 96 L CB 0.263 42.345 42.059 0.038 0.000 1.111 96 L HN 0.453 nan 8.230 nan 0.000 0.475 97 D N 0.517 120.932 120.400 0.025 0.000 2.411 97 D HA 0.062 4.702 4.640 0.001 0.000 0.251 97 D C 1.077 177.391 176.300 0.022 0.000 1.201 97 D CA -0.190 53.822 54.000 0.019 0.000 0.996 97 D CB 0.736 41.545 40.800 0.015 0.000 1.101 97 D HN 0.521 nan 8.370 nan 0.000 0.504 98 S N -0.453 115.256 115.700 0.015 0.000 2.399 98 S HA -0.179 4.292 4.470 0.001 0.000 0.231 98 S C 2.020 176.632 174.600 0.021 0.000 1.022 98 S CA 0.979 59.186 58.200 0.012 0.000 0.983 98 S CB -0.985 62.217 63.200 0.003 0.000 0.803 98 S HN 0.669 nan 8.310 nan 0.000 0.480 99 A N 2.117 124.949 122.820 0.019 0.000 1.873 99 A HA -0.074 4.247 4.320 0.001 0.000 0.215 99 A C 2.173 179.792 177.584 0.057 0.000 1.186 99 A CA 1.454 53.504 52.037 0.022 0.000 0.616 99 A CB -0.710 18.291 19.000 0.001 0.000 0.823 99 A HN 0.671 nan 8.150 nan 0.000 0.442 100 E N -0.207 120.030 120.200 0.063 0.000 2.106 100 E HA -0.131 4.219 4.350 0.001 0.000 0.192 100 E C 1.859 178.523 176.600 0.107 0.000 0.984 100 E CA 1.087 57.546 56.400 0.100 0.000 0.806 100 E CB -0.319 29.424 29.700 0.071 0.000 0.750 100 E HN 0.690 nan 8.360 nan 0.000 0.458 101 I N 0.658 121.274 120.570 0.077 0.000 2.163 101 I HA -0.260 3.910 4.170 0.001 0.000 0.243 101 I C 2.563 178.746 176.117 0.111 0.000 1.085 101 I CA 0.877 62.223 61.300 0.077 0.000 1.347 101 I CB -0.270 37.755 38.000 0.042 0.000 1.044 101 I HN 0.048 nan 8.210 nan 0.000 0.408 102 V N 0.159 120.133 119.914 0.101 0.000 2.453 102 V HA -0.307 3.813 4.120 0.001 0.000 0.247 102 V C 2.530 178.746 176.094 0.204 0.000 1.048 102 V CA 2.072 64.447 62.300 0.126 0.000 1.049 102 V CB -0.565 31.300 31.823 0.070 0.000 0.672 102 V HN 0.465 nan 8.190 nan 0.000 0.457 103 H N -0.466 118.639 119.070 0.058 0.000 2.321 103 H HA -0.110 4.447 4.556 0.001 0.000 0.300 103 H C 2.215 177.565 175.328 0.036 0.000 1.087 103 H CA 2.541 58.612 56.048 0.039 0.000 1.319 103 H CB -0.197 29.575 29.762 0.016 0.000 1.379 103 H HN 0.245 nan 8.280 nan 0.000 0.501 104 M N -0.816 118.796 119.600 0.020 0.000 2.117 104 M HA -0.187 4.293 4.480 0.001 0.000 0.262 104 M C 2.142 178.441 176.300 -0.002 0.000 1.065 104 M CA 1.391 56.654 55.300 -0.061 0.000 1.114 104 M CB -1.285 31.316 32.600 0.001 0.000 1.361 104 M HN 0.378 nan 8.290 nan 0.000 0.408 105 Y N 0.830 121.120 120.300 -0.016 0.000 2.145 105 Y HA -0.260 4.290 4.550 0.001 0.000 0.286 105 Y C 2.757 178.656 175.900 -0.001 0.000 1.145 105 Y CA 2.245 60.346 58.100 0.002 0.000 1.148 105 Y CB -0.339 38.132 38.460 0.018 0.000 0.981 105 Y HN 0.173 nan 8.280 nan 0.000 0.507 106 R N 0.053 120.629 120.500 0.126 0.000 2.073 106 R HA -0.168 4.172 4.340 0.001 0.000 0.234 106 R C 2.226 178.488 176.300 -0.063 0.000 1.134 106 R CA 1.954 58.084 56.100 0.050 0.000 0.952 106 R CB -0.527 29.847 30.300 0.124 0.000 0.850 106 R HN 0.456 nan 8.270 nan 0.000 0.433 107 L N 0.848 122.004 121.223 -0.112 0.000 2.046 107 L HA -0.198 4.142 4.340 0.001 0.000 0.208 107 L C 2.259 179.056 176.870 -0.122 0.000 1.077 107 L CA 1.119 55.865 54.840 -0.156 0.000 0.747 107 L CB -0.599 41.274 42.059 -0.310 0.000 0.896 107 L HN 0.299 nan 8.230 nan 0.000 0.432 108 N N -0.558 118.049 118.700 -0.155 0.000 2.104 108 N HA -0.197 4.544 4.740 0.001 0.000 0.190 108 N C 2.105 177.567 175.510 -0.080 0.000 1.024 108 N CA 1.729 54.717 53.050 -0.104 0.000 0.853 108 N CB -0.210 38.203 38.487 -0.122 0.000 1.008 108 N HN 0.205 nan 8.380 nan 0.000 0.424 109 S N 0.898 116.467 115.700 -0.218 0.000 2.356 109 S HA -0.106 4.365 4.470 0.001 0.000 0.223 109 S C 1.688 176.239 174.600 -0.082 0.000 1.032 109 S CA 1.158 59.232 58.200 -0.210 0.000 1.005 109 S CB -0.086 62.914 63.200 -0.333 0.000 0.867 109 S HN 0.311 nan 8.310 nan 0.000 0.449 110 E N -0.711 119.455 120.200 -0.057 0.000 2.051 110 E HA -0.178 4.172 4.350 0.001 0.000 0.192 110 E C 1.880 178.468 176.600 -0.019 0.000 0.991 110 E CA 1.573 57.947 56.400 -0.043 0.000 0.799 110 E CB -0.362 29.319 29.700 -0.032 0.000 0.748 110 E HN 0.757 nan 8.360 nan 0.000 0.449 111 Y N 1.900 122.172 120.300 -0.047 0.000 2.128 111 Y HA -0.259 4.291 4.550 0.001 0.000 0.284 111 Y C 2.059 177.990 175.900 0.051 0.000 1.154 111 Y CA 1.753 59.900 58.100 0.079 0.000 1.149 111 Y CB 0.130 38.677 38.460 0.144 0.000 0.976 111 Y HN -0.149 nan 8.280 nan 0.000 0.505 112 K N -0.358 120.179 120.400 0.227 0.000 2.063 112 K HA -0.254 4.067 4.320 0.001 0.000 0.208 112 K C 2.014 178.576 176.600 -0.064 0.000 1.048 112 K CA 1.707 58.057 56.287 0.105 0.000 0.928 112 K CB -0.226 32.326 32.500 0.086 0.000 0.713 112 K HN 0.246 nan 8.250 nan 0.000 0.442 113 E N 1.389 121.534 120.200 -0.092 0.000 2.077 113 E HA -0.195 4.155 4.350 0.001 0.000 0.193 113 E C 1.980 178.432 176.600 -0.245 0.000 0.989 113 E CA 1.412 57.731 56.400 -0.136 0.000 0.800 113 E CB -0.014 29.619 29.700 -0.112 0.000 0.746 113 E HN 0.178 nan 8.360 nan 0.000 0.452 114 R N -1.354 118.916 120.500 -0.383 0.000 2.066 114 R HA -0.075 4.265 4.340 0.001 0.000 0.232 114 R C 1.504 177.310 176.300 -0.823 0.000 1.131 114 R CA 1.682 57.382 56.100 -0.667 0.000 0.955 114 R CB -0.274 29.440 30.300 -0.976 0.000 0.851 114 R HN 0.239 nan 8.270 nan 0.000 0.432 115 F N -0.520 119.086 119.950 -0.573 0.000 2.731 115 F HA 0.377 4.905 4.527 0.001 0.000 0.298 115 F C 1.383 176.686 175.800 -0.830 0.000 1.106 115 F CA 0.447 57.940 58.000 -0.845 0.000 1.329 115 F CB 0.546 38.682 39.000 -1.440 0.000 1.100 115 F HN 0.300 nan 8.300 nan 0.000 0.592 116 G N 1.437 110.028 108.800 -0.349 0.000 2.283 116 G HA2 -0.309 3.652 3.960 0.001 0.000 0.280 116 G HA3 -0.309 3.652 3.960 0.001 0.000 0.280 116 G C -0.103 174.803 174.900 0.010 0.000 1.029 116 G CA 0.705 45.725 45.100 -0.134 0.000 0.840 116 G HN 0.507 nan 8.290 nan 0.000 0.505 117 F N -3.377 116.682 119.950 0.182 0.000 2.713 117 F HA 0.787 5.314 4.527 0.001 0.000 0.311 117 F C -2.802 173.179 175.800 0.302 0.000 1.141 117 F CA -2.912 55.200 58.000 0.187 0.000 0.939 117 F CB 0.692 39.776 39.000 0.140 0.000 1.325 117 F HN -0.029 nan 8.300 nan 0.000 0.453 118 P HA 0.133 nan 4.420 nan 0.000 0.274 118 P C -0.841 176.663 177.300 0.339 0.000 1.237 118 P CA -0.020 63.301 63.100 0.369 0.000 0.793 118 P CB 0.633 32.460 31.700 0.212 0.000 0.977 119 F N 2.728 122.546 119.950 -0.221 0.000 2.541 119 F HA 0.208 4.735 4.527 0.001 0.000 0.378 119 F C -0.636 174.978 175.800 -0.310 0.000 1.068 119 F CA 0.273 57.818 58.000 -0.757 0.000 1.199 119 F CB 0.127 38.545 39.000 -0.970 0.000 1.091 119 F HN -0.040 nan 8.300 nan 0.000 0.555 120 V N 8.860 128.203 119.914 -0.951 0.000 2.487 120 V HA 0.502 4.622 4.120 0.001 0.000 0.298 120 V C -0.345 175.196 176.094 -0.921 0.000 1.028 120 V CA -0.904 60.943 62.300 -0.755 0.000 0.860 120 V CB 1.583 33.056 31.823 -0.584 0.000 0.991 120 V HN 0.791 nan 8.190 nan 0.000 0.427 121 I N 3.300 123.483 120.570 -0.645 0.000 2.769 121 I HA 0.457 4.627 4.170 0.001 0.000 0.298 121 I C -0.303 175.702 176.117 -0.187 0.000 1.128 121 I CA -0.586 60.469 61.300 -0.409 0.000 1.031 121 I CB 1.937 39.750 38.000 -0.312 0.000 1.235 121 I HN 0.784 nan 8.210 nan 0.000 0.423 122 C N 6.757 125.983 119.300 -0.123 0.000 2.667 122 C HA 0.381 4.841 4.460 0.001 0.000 0.385 122 C C 1.636 176.605 174.990 -0.035 0.000 1.299 122 C CA 0.222 59.201 59.018 -0.065 0.000 1.554 122 C CB -0.833 26.875 27.740 -0.053 0.000 2.275 122 C HN 0.867 nan 8.230 nan 0.000 0.588 123 A N 5.544 128.352 122.820 -0.020 0.000 2.014 123 A HA -0.071 4.249 4.320 0.001 0.000 0.218 123 A C 2.316 179.901 177.584 0.002 0.000 1.163 123 A CA 0.998 53.035 52.037 0.000 0.000 0.652 123 A CB -0.272 18.735 19.000 0.011 0.000 0.808 123 A HN 0.911 nan 8.150 nan 0.000 0.449 124 R N -0.839 119.659 120.500 -0.005 0.000 2.280 124 R HA 0.133 4.474 4.340 0.001 0.000 0.207 124 R C 0.735 177.029 176.300 -0.010 0.000 1.043 124 R CA 0.657 56.753 56.100 -0.006 0.000 1.006 124 R CB -0.187 30.108 30.300 -0.009 0.000 0.885 124 R HN 0.467 nan 8.270 nan 0.000 0.467 125 L N -0.348 120.868 121.223 -0.012 0.000 2.728 125 L HA 0.205 4.546 4.340 0.001 0.000 0.238 125 L C -0.680 176.189 176.870 -0.002 0.000 1.143 125 L CA -0.095 54.737 54.840 -0.012 0.000 0.937 125 L CB 0.252 42.298 42.059 -0.021 0.000 1.225 125 L HN 0.049 nan 8.230 nan 0.000 0.507 126 N N -0.251 118.452 118.700 0.006 0.000 2.235 126 N HA 0.263 5.004 4.740 0.001 0.000 0.293 126 N C -0.863 174.660 175.510 0.021 0.000 1.083 126 N CA -0.767 52.293 53.050 0.018 0.000 0.801 126 N CB 1.279 39.784 38.487 0.030 0.000 1.559 126 N HN -0.007 nan 8.380 nan 0.000 0.472 127 N N 0.095 118.809 118.700 0.022 0.000 2.476 127 N HA 0.264 5.004 4.740 0.001 0.000 0.287 127 N C 0.646 176.174 175.510 0.030 0.000 1.262 127 N CA -0.520 52.544 53.050 0.023 0.000 0.980 127 N CB 0.739 39.237 38.487 0.019 0.000 1.163 127 N HN 0.393 nan 8.380 nan 0.000 0.592 128 K N -1.010 119.407 120.400 0.028 0.000 2.044 128 K HA -0.133 4.188 4.320 0.001 0.000 0.210 128 K C 1.834 178.452 176.600 0.031 0.000 1.049 128 K CA 1.908 58.213 56.287 0.031 0.000 0.927 128 K CB -0.605 31.913 32.500 0.031 0.000 0.713 128 K HN 0.626 nan 8.250 nan 0.000 0.443 129 A N 1.287 124.126 122.820 0.031 0.000 1.930 129 A HA -0.186 4.135 4.320 0.001 0.000 0.217 129 A C 1.617 179.220 177.584 0.030 0.000 1.175 129 A CA 1.933 53.989 52.037 0.032 0.000 0.627 129 A CB -0.480 18.537 19.000 0.029 0.000 0.815 129 A HN 0.308 nan 8.150 nan 0.000 0.443 130 D N 0.136 120.555 120.400 0.032 0.000 2.123 130 D HA -0.135 4.505 4.640 0.001 0.000 0.196 130 D C 1.832 178.162 176.300 0.050 0.000 0.992 130 D CA 1.212 55.234 54.000 0.038 0.000 0.833 130 D CB -0.329 40.493 40.800 0.036 0.000 0.954 130 D HN 0.530 nan 8.370 nan 0.000 0.455 131 I N 0.359 120.961 120.570 0.052 0.000 2.202 131 I HA -0.219 3.952 4.170 0.001 0.000 0.242 131 I C 2.437 178.534 176.117 -0.032 0.000 1.091 131 I CA 0.544 61.887 61.300 0.071 0.000 1.368 131 I CB -0.089 37.959 38.000 0.079 0.000 1.058 131 I HN -0.120 nan 8.210 nan 0.000 0.410 132 V N 0.957 120.845 119.914 -0.043 0.000 2.287 132 V HA -0.314 3.806 4.120 0.001 0.000 0.248 132 V C 2.630 178.684 176.094 -0.067 0.000 1.053 132 V CA 2.159 64.405 62.300 -0.091 0.000 1.027 132 V CB -0.813 31.010 31.823 -0.000 0.000 0.646 132 V HN 0.442 nan 8.190 nan 0.000 0.447 133 R N -0.501 119.995 120.500 -0.007 0.000 2.075 133 R HA -0.177 4.164 4.340 0.001 0.000 0.232 133 R C 2.418 178.727 176.300 0.014 0.000 1.126 133 R CA 1.481 57.589 56.100 0.013 0.000 0.963 133 R CB -0.205 30.112 30.300 0.029 0.000 0.858 133 R HN 0.440 nan 8.270 nan 0.000 0.435 134 Q N 0.856 120.677 119.800 0.036 0.000 2.050 134 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 134 Q C 2.282 178.315 176.000 0.056 0.000 0.980 134 Q CA 1.302 57.166 55.803 0.101 0.000 0.840 134 Q CB -0.428 28.433 28.738 0.204 0.000 0.898 134 Q HN 0.410 nan 8.270 nan 0.000 0.424 135 L N 0.430 121.514 121.223 -0.231 0.000 1.990 135 L HA -0.268 4.073 4.340 0.001 0.000 0.213 135 L C 2.385 179.156 176.870 -0.164 0.000 1.072 135 L CA 1.510 56.004 54.840 -0.578 0.000 0.755 135 L CB -0.336 41.217 42.059 -0.843 0.000 0.889 135 L HN 0.168 nan 8.230 nan 0.000 0.432 136 S N -0.761 114.880 115.700 -0.099 0.000 2.368 136 S HA -0.209 4.261 4.470 0.001 0.000 0.225 136 S C 1.719 176.348 174.600 0.049 0.000 1.030 136 S CA 1.424 59.617 58.200 -0.011 0.000 0.999 136 S CB -0.249 62.954 63.200 0.005 0.000 0.844 136 S HN 0.465 nan 8.310 nan 0.000 0.459 137 E N 0.892 121.127 120.200 0.059 0.000 2.047 137 E HA -0.071 4.280 4.350 0.001 0.000 0.191 137 E C 2.353 179.032 176.600 0.132 0.000 0.987 137 E CA 0.775 57.226 56.400 0.084 0.000 0.799 137 E CB -0.108 29.636 29.700 0.075 0.000 0.752 137 E HN 0.368 nan 8.360 nan 0.000 0.449 138 R N 0.485 121.095 120.500 0.184 0.000 2.148 138 R HA -0.019 4.321 4.340 0.001 0.000 0.227 138 R C 2.384 178.900 176.300 0.360 0.000 1.103 138 R CA 0.464 56.721 56.100 0.262 0.000 0.983 138 R CB -0.185 30.333 30.300 0.364 0.000 0.874 138 R HN 0.160 nan 8.270 nan 0.000 0.451 139 L N 0.798 122.234 121.223 0.355 0.000 2.187 139 L HA -0.212 4.128 4.340 0.001 0.000 0.213 139 L C 2.012 179.016 176.870 0.224 0.000 1.100 139 L CA 1.219 56.266 54.840 0.345 0.000 0.765 139 L CB -0.144 42.023 42.059 0.180 0.000 0.904 139 L HN 0.093 nan 8.230 nan 0.000 0.437 140 K N -0.526 119.980 120.400 0.177 0.000 2.365 140 K HA 0.052 4.373 4.320 0.001 0.000 0.197 140 K C 0.417 177.104 176.600 0.145 0.000 1.042 140 K CA 0.007 56.363 56.287 0.114 0.000 0.987 140 K CB -0.233 32.316 32.500 0.081 0.000 0.779 140 K HN 0.283 nan 8.250 nan 0.000 0.484 141 N N 1.933 120.770 118.700 0.227 0.000 2.441 141 N HA -0.002 4.738 4.740 0.001 0.000 0.251 141 N C 0.072 175.733 175.510 0.252 0.000 1.242 141 N CA 0.292 53.465 53.050 0.206 0.000 0.898 141 N CB 0.464 39.050 38.487 0.164 0.000 1.100 141 N HN -0.001 nan 8.380 nan 0.000 0.443 142 R N 1.281 121.879 120.500 0.163 0.000 2.734 142 R HA 0.082 4.423 4.340 0.001 0.000 0.266 142 R C 1.500 177.948 176.300 0.246 0.000 1.044 142 R CA -0.118 56.073 56.100 0.151 0.000 1.128 142 R CB 0.769 31.122 30.300 0.089 0.000 1.010 142 R HN 0.495 nan 8.270 nan 0.000 0.461 143 R N 0.432 121.076 120.500 0.240 0.000 2.083 143 R HA -0.181 4.159 4.340 0.001 0.000 0.237 143 R C 2.252 178.676 176.300 0.206 0.000 1.137 143 R CA 2.291 58.576 56.100 0.308 0.000 0.951 143 R CB -0.605 29.808 30.300 0.188 0.000 0.851 143 R HN 0.849 nan 8.270 nan 0.000 0.434 144 T N -0.922 113.711 114.554 0.131 0.000 2.708 144 T HA -0.093 4.258 4.350 0.001 0.000 0.266 144 T C 2.146 176.892 174.700 0.075 0.000 1.037 144 T CA 1.184 63.340 62.100 0.093 0.000 1.146 144 T CB -0.343 68.563 68.868 0.064 0.000 0.865 144 T HN 0.277 nan 8.240 nan 0.000 0.435 145 A N 1.598 124.462 122.820 0.073 0.000 1.933 145 A HA -0.046 4.275 4.320 0.001 0.000 0.218 145 A C 2.308 179.909 177.584 0.029 0.000 1.175 145 A CA 1.909 53.976 52.037 0.050 0.000 0.628 145 A CB -0.805 18.228 19.000 0.055 0.000 0.814 145 A HN 0.553 nan 8.150 nan 0.000 0.444 146 E N -0.266 119.947 120.200 0.021 0.000 2.106 146 E HA -0.139 4.211 4.350 0.001 0.000 0.192 146 E C 1.753 178.337 176.600 -0.027 0.000 0.984 146 E CA 1.008 57.350 56.400 -0.098 0.000 0.806 146 E CB -0.410 28.967 29.700 -0.539 0.000 0.750 146 E HN 0.379 nan 8.360 nan 0.000 0.458 147 L N 0.984 122.241 121.223 0.056 0.000 2.042 147 L HA -0.168 4.173 4.340 0.001 0.000 0.210 147 L C 2.183 179.007 176.870 -0.077 0.000 1.076 147 L CA 2.193 57.019 54.840 -0.024 0.000 0.749 147 L CB -0.775 41.301 42.059 0.029 0.000 0.893 147 L HN 0.158 nan 8.230 nan 0.000 0.432 148 E N -1.188 118.997 120.200 -0.026 0.000 2.051 148 E HA -0.245 4.106 4.350 0.001 0.000 0.192 148 E C 2.397 178.971 176.600 -0.043 0.000 0.991 148 E CA 1.664 58.051 56.400 -0.022 0.000 0.799 148 E CB -0.828 28.874 29.700 0.004 0.000 0.748 148 E HN 0.612 nan 8.360 nan 0.000 0.449 149 C N -0.066 119.210 119.300 -0.039 0.000 2.398 149 C HA -0.133 4.328 4.460 0.001 0.000 0.276 149 C C 2.782 177.716 174.990 -0.093 0.000 1.222 149 C CA 1.635 60.624 59.018 -0.048 0.000 1.746 149 C CB -1.328 26.397 27.740 -0.024 0.000 2.039 149 C HN 0.585 nan 8.230 nan 0.000 0.470 150 A N 0.080 122.825 122.820 -0.125 0.000 1.898 150 A HA -0.011 4.310 4.320 0.001 0.000 0.216 150 A C 2.059 179.508 177.584 -0.225 0.000 1.181 150 A CA 1.597 53.511 52.037 -0.206 0.000 0.620 150 A CB -0.548 18.309 19.000 -0.238 0.000 0.819 150 A HN 0.552 nan 8.150 nan 0.000 0.442 151 I N 0.346 120.805 120.570 -0.186 0.000 2.286 151 I HA -0.162 4.008 4.170 0.001 0.000 0.248 151 I C 2.264 178.325 176.117 -0.094 0.000 1.115 151 I CA 1.205 62.421 61.300 -0.139 0.000 1.392 151 I CB -1.309 36.634 38.000 -0.096 0.000 1.065 151 I HN 0.346 nan 8.210 nan 0.000 0.418 152 E N 0.768 120.919 120.200 -0.082 0.000 2.118 152 E HA -0.211 4.140 4.350 0.001 0.000 0.195 152 E C 2.010 178.564 176.600 -0.077 0.000 0.992 152 E CA 0.965 57.327 56.400 -0.063 0.000 0.804 152 E CB -0.122 29.547 29.700 -0.052 0.000 0.741 152 E HN 0.484 nan 8.360 nan 0.000 0.458 153 E N 0.451 120.581 120.200 -0.116 0.000 2.072 153 E HA -0.096 4.254 4.350 0.001 0.000 0.191 153 E C 2.392 178.923 176.600 -0.115 0.000 0.985 153 E CA 0.463 56.782 56.400 -0.134 0.000 0.801 153 E CB -0.353 29.220 29.700 -0.213 0.000 0.750 153 E HN 0.097 nan 8.360 nan 0.000 0.452 154 V N 1.944 121.778 119.914 -0.132 0.000 2.282 154 V HA -0.286 3.834 4.120 0.001 0.000 0.249 154 V C 2.304 178.394 176.094 -0.006 0.000 1.057 154 V CA 1.948 64.211 62.300 -0.061 0.000 1.032 154 V CB -0.432 31.351 31.823 -0.066 0.000 0.645 154 V HN 0.240 nan 8.190 nan 0.000 0.447 155 K N -0.259 120.130 120.400 -0.018 0.000 2.148 155 K HA -0.161 4.159 4.320 0.001 0.000 0.204 155 K C 2.247 178.846 176.600 -0.001 0.000 1.050 155 K CA 1.205 57.493 56.287 0.000 0.000 0.942 155 K CB -0.190 32.308 32.500 -0.004 0.000 0.724 155 K HN 0.455 nan 8.250 nan 0.000 0.446 156 K N 0.849 121.237 120.400 -0.020 0.000 2.026 156 K HA -0.087 4.233 4.320 0.001 0.000 0.208 156 K C 2.126 178.719 176.600 -0.011 0.000 1.048 156 K CA 1.249 57.522 56.287 -0.023 0.000 0.929 156 K CB -0.163 32.312 32.500 -0.041 0.000 0.713 156 K HN 0.075 nan 8.250 nan 0.000 0.439 157 I N 0.865 121.430 120.570 -0.007 0.000 2.163 157 I HA -0.397 3.774 4.170 0.001 0.000 0.243 157 I C 2.813 178.949 176.117 0.031 0.000 1.085 157 I CA 0.964 62.271 61.300 0.012 0.000 1.347 157 I CB -0.443 37.576 38.000 0.031 0.000 1.044 157 I HN 0.369 nan 8.210 nan 0.000 0.408 158 C N 0.050 119.373 119.300 0.038 0.000 2.413 158 C HA -0.224 4.237 4.460 0.001 0.000 0.276 158 C C 3.367 178.396 174.990 0.065 0.000 1.236 158 C CA 1.851 60.897 59.018 0.046 0.000 1.735 158 C CB -0.878 26.887 27.740 0.041 0.000 2.031 158 C HN 0.597 nan 8.230 nan 0.000 0.474 159 S N -0.221 115.521 115.700 0.069 0.000 2.365 159 S HA -0.154 4.317 4.470 0.001 0.000 0.225 159 S C 1.792 176.523 174.600 0.219 0.000 1.039 159 S CA 2.098 60.385 58.200 0.145 0.000 1.033 159 S CB -0.429 62.820 63.200 0.081 0.000 0.887 159 S HN 0.699 nan 8.310 nan 0.000 0.447 160 L N 0.565 121.833 121.223 0.075 0.000 2.056 160 L HA -0.046 4.295 4.340 0.001 0.000 0.207 160 L C 2.913 179.842 176.870 0.098 0.000 1.078 160 L CA 1.293 56.164 54.840 0.051 0.000 0.749 160 L CB -0.483 41.572 42.059 -0.006 0.000 0.901 160 L HN 0.271 nan 8.230 nan 0.000 0.433 161 R N 0.006 120.552 120.500 0.076 0.000 2.081 161 R HA -0.144 4.197 4.340 0.001 0.000 0.235 161 R C 2.310 178.665 176.300 0.092 0.000 1.131 161 R CA 1.183 57.321 56.100 0.063 0.000 0.960 161 R CB -0.443 29.881 30.300 0.041 0.000 0.856 161 R HN 0.306 nan 8.270 nan 0.000 0.436 162 L N -0.310 120.986 121.223 0.122 0.000 2.017 162 L HA -0.221 4.120 4.340 0.001 0.000 0.208 162 L C 2.514 179.432 176.870 0.080 0.000 1.073 162 L CA 1.386 56.296 54.840 0.117 0.000 0.745 162 L CB -0.605 41.470 42.059 0.026 0.000 0.894 162 L HN 0.350 nan 8.230 nan 0.000 0.432 163 H N -1.096 117.995 119.070 0.035 0.000 2.387 163 H HA -0.122 4.434 4.556 0.001 0.000 0.299 163 H C 2.535 177.876 175.328 0.022 0.000 1.090 163 H CA 1.563 57.626 56.048 0.026 0.000 1.332 163 H CB 0.092 29.861 29.762 0.012 0.000 1.386 163 H HN 0.312 nan 8.280 nan 0.000 0.516 164 S N 0.385 116.162 115.700 0.128 0.000 2.399 164 S HA -0.089 4.381 4.470 0.001 0.000 0.231 164 S C 2.293 176.904 174.600 0.018 0.000 1.022 164 S CA 0.763 58.997 58.200 0.057 0.000 0.983 164 S CB -0.070 63.150 63.200 0.032 0.000 0.803 164 S HN 0.280 nan 8.310 nan 0.000 0.480 165 I N 0.271 120.847 120.570 0.011 0.000 2.339 165 I HA -0.038 4.132 4.170 0.001 0.000 0.245 165 I C 1.833 177.944 176.117 -0.011 0.000 1.096 165 I CA 0.850 62.120 61.300 -0.049 0.000 1.408 165 I CB -0.069 37.849 38.000 -0.137 0.000 1.092 165 I HN 0.120 nan 8.210 nan 0.000 0.423 166 V N 1.188 121.125 119.914 0.038 0.000 3.235 166 V HA 0.105 4.225 4.120 0.001 0.000 0.259 166 V C 0.868 176.972 176.094 0.017 0.000 1.133 166 V CA 0.686 63.011 62.300 0.041 0.000 1.128 166 V CB -0.138 31.702 31.823 0.029 0.000 0.757 166 V HN 0.146 nan 8.190 nan 0.000 0.469 167 L N 0.000 121.237 121.223 0.023 0.000 2.949 167 L HA 0.000 4.340 4.340 0.001 0.000 0.249 167 L CA 0.000 54.860 54.840 0.034 0.000 0.813 167 L CB 0.000 42.099 42.059 0.066 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502