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 3d4x_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KACWGKIGSH AGEYGAEALE RTFCSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGQ KVADALTQAV AHMDDLPTAM SALSDLHAYK LRVDPVNFKF DATA SEQUENCE LSHCLLVTLA CHHPAEFTPA VHASLDKFFS AVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.090 176.094 -0.008 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 2 L N 3.236 124.459 121.223 -0.000 0.000 2.325 2 L HA 0.856 5.196 4.340 -0.000 0.000 0.278 2 L C 0.679 177.547 176.870 -0.004 0.000 1.023 2 L CA -0.290 54.553 54.840 0.005 0.000 0.811 2 L CB 2.239 44.314 42.059 0.027 0.000 1.249 2 L HN 0.751 nan 8.230 nan 0.000 0.431 3 S N 1.149 116.843 115.700 -0.010 0.000 2.745 3 S HA 0.601 5.070 4.470 -0.000 0.000 0.292 3 S C 1.009 175.597 174.600 -0.019 0.000 1.133 3 S CA -0.135 58.056 58.200 -0.015 0.000 0.998 3 S CB 1.710 64.900 63.200 -0.016 0.000 1.087 3 S HN 0.685 nan 8.310 nan 0.000 0.551 4 A N 1.178 123.986 122.820 -0.019 0.000 1.903 4 A HA 0.010 4.329 4.320 -0.000 0.000 0.219 4 A C 2.332 179.900 177.584 -0.027 0.000 1.191 4 A CA 2.297 54.321 52.037 -0.022 0.000 0.638 4 A CB -1.749 17.240 19.000 -0.019 0.000 0.823 4 A HN 1.446 nan 8.150 nan 0.000 0.451 5 A N -0.938 121.866 122.820 -0.027 0.000 2.014 5 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 5 A C 1.745 179.305 177.584 -0.039 0.000 1.163 5 A CA 1.655 53.674 52.037 -0.030 0.000 0.652 5 A CB -0.386 18.597 19.000 -0.027 0.000 0.808 5 A HN 0.474 nan 8.150 nan 0.000 0.449 6 D N 0.065 120.442 120.400 -0.038 0.000 2.103 6 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 6 D C 1.907 178.165 176.300 -0.070 0.000 0.978 6 D CA 1.208 55.181 54.000 -0.046 0.000 0.829 6 D CB -0.209 40.575 40.800 -0.028 0.000 0.981 6 D HN 0.460 nan 8.370 nan 0.000 0.464 7 K N 0.712 121.076 120.400 -0.061 0.000 2.057 7 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 7 K C 2.283 178.827 176.600 -0.093 0.000 1.049 7 K CA 1.451 57.687 56.287 -0.084 0.000 0.931 7 K CB -0.071 32.396 32.500 -0.055 0.000 0.714 7 K HN 0.099 nan 8.250 nan 0.000 0.440 8 S N 1.192 116.853 115.700 -0.065 0.000 2.355 8 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 8 S C 1.722 176.288 174.600 -0.056 0.000 1.031 8 S CA 1.279 59.446 58.200 -0.054 0.000 0.993 8 S CB -0.694 62.483 63.200 -0.037 0.000 0.859 8 S HN 0.313 nan 8.310 nan 0.000 0.453 9 N N 1.350 120.015 118.700 -0.058 0.000 2.060 9 N HA -0.128 4.611 4.740 -0.000 0.000 0.195 9 N C 1.679 177.145 175.510 -0.074 0.000 1.028 9 N CA 1.560 54.576 53.050 -0.056 0.000 0.861 9 N CB -0.494 37.958 38.487 -0.058 0.000 1.029 9 N HN 0.214 nan 8.380 nan 0.000 0.428 10 V N 1.636 121.467 119.914 -0.138 0.000 2.237 10 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 10 V C 2.111 178.119 176.094 -0.143 0.000 1.046 10 V CA 1.664 63.823 62.300 -0.236 0.000 1.007 10 V CB -0.458 31.051 31.823 -0.523 0.000 0.638 10 V HN 0.289 nan 8.190 nan 0.000 0.445 11 K N 0.212 120.529 120.400 -0.139 0.000 2.059 11 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 11 K C 2.287 178.907 176.600 0.032 0.000 1.050 11 K CA 1.724 57.985 56.287 -0.043 0.000 0.927 11 K CB -0.541 31.926 32.500 -0.056 0.000 0.714 11 K HN 0.493 nan 8.250 nan 0.000 0.447 12 A N 1.155 123.976 122.820 0.002 0.000 1.865 12 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 12 A C 2.465 180.064 177.584 0.025 0.000 1.191 12 A CA 1.798 53.841 52.037 0.011 0.000 0.623 12 A CB -1.252 17.746 19.000 -0.003 0.000 0.826 12 A HN 0.560 nan 8.150 nan 0.000 0.444 13 C N -1.698 117.623 119.300 0.034 0.000 2.429 13 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 13 C C 2.455 177.483 174.990 0.063 0.000 1.262 13 C CA 1.035 60.077 59.018 0.040 0.000 1.733 13 C CB -1.446 26.340 27.740 0.077 0.000 2.010 13 C HN 0.729 nan 8.230 nan 0.000 0.483 14 W N 0.788 122.029 121.300 -0.098 0.000 2.402 14 W HA 0.013 4.674 4.660 0.001 0.000 0.286 14 W C 2.258 178.752 176.519 -0.041 0.000 1.221 14 W CA 1.200 58.505 57.345 -0.066 0.000 1.257 14 W CB -0.595 28.808 29.460 -0.094 0.000 1.120 14 W HN 0.560 nan 8.180 nan 0.000 0.551 15 G N 0.674 109.527 108.800 0.089 0.000 2.421 15 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 15 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 15 G C 1.569 176.451 174.900 -0.030 0.000 1.171 15 G CA 0.756 45.872 45.100 0.027 0.000 0.775 15 G HN 0.071 nan 8.290 nan 0.000 0.543 16 K N 0.150 120.517 120.400 -0.056 0.000 2.217 16 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 16 K C 2.399 178.924 176.600 -0.125 0.000 1.051 16 K CA 0.368 56.612 56.287 -0.072 0.000 0.952 16 K CB -0.188 32.258 32.500 -0.090 0.000 0.736 16 K HN 0.395 nan 8.250 nan 0.000 0.453 17 I N 0.625 121.050 120.570 -0.242 0.000 2.252 17 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 17 I C 1.684 177.731 176.117 -0.116 0.000 1.102 17 I CA 1.145 62.319 61.300 -0.209 0.000 1.385 17 I CB -0.635 37.090 38.000 -0.458 0.000 1.064 17 I HN 0.329 nan 8.210 nan 0.000 0.414 18 G N 0.943 109.635 108.800 -0.179 0.000 2.556 18 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.283 18 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.283 18 G C 0.871 175.650 174.900 -0.202 0.000 1.177 18 G CA 0.653 45.677 45.100 -0.127 0.000 0.978 18 G HN 0.488 nan 8.290 nan 0.000 0.554 19 S N -0.146 115.387 115.700 -0.278 0.000 2.603 19 S HA 0.143 4.613 4.470 -0.000 0.000 0.220 19 S C 1.314 175.586 174.600 -0.546 0.000 0.967 19 S CA 1.256 59.229 58.200 -0.378 0.000 0.920 19 S CB -0.172 62.801 63.200 -0.378 0.000 0.773 19 S HN 0.702 nan 8.310 nan 0.000 0.529 20 H N 0.576 119.449 119.070 -0.329 0.000 2.551 20 H HA 0.438 4.994 4.556 -0.000 0.000 0.271 20 H C 2.198 177.014 175.328 -0.854 0.000 0.984 20 H CA 0.454 56.139 56.048 -0.605 0.000 1.164 20 H CB -0.066 29.266 29.762 -0.717 0.000 1.437 20 H HN 0.563 nan 8.280 nan 0.000 0.550 21 A N 1.000 123.555 122.820 -0.441 0.000 1.917 21 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 21 A C 2.737 180.221 177.584 -0.166 0.000 1.182 21 A CA 1.791 53.654 52.037 -0.291 0.000 0.633 21 A CB -1.053 17.818 19.000 -0.214 0.000 0.819 21 A HN 0.456 nan 8.150 nan 0.000 0.448 22 G N -0.952 107.749 108.800 -0.165 0.000 2.422 22 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 22 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 22 G C 1.428 176.269 174.900 -0.099 0.000 1.140 22 G CA 0.961 46.008 45.100 -0.088 0.000 0.775 22 G HN 0.658 nan 8.290 nan 0.000 0.545 23 E N -0.408 119.670 120.200 -0.203 0.000 2.047 23 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 23 E C 2.197 178.757 176.600 -0.067 0.000 0.987 23 E CA 0.900 57.197 56.400 -0.172 0.000 0.799 23 E CB -0.176 29.358 29.700 -0.278 0.000 0.752 23 E HN 0.511 nan 8.360 nan 0.000 0.449 24 Y N 0.303 120.550 120.300 -0.089 0.000 2.274 24 Y HA -0.053 4.497 4.550 -0.000 0.000 0.290 24 Y C 2.448 178.325 175.900 -0.038 0.000 1.145 24 Y CA 0.921 58.972 58.100 -0.082 0.000 1.203 24 Y CB -1.291 37.109 38.460 -0.100 0.000 0.984 24 Y HN 0.074 nan 8.280 nan 0.000 0.533 25 G N -0.164 108.699 108.800 0.105 0.000 2.446 25 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 25 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 25 G C 1.963 176.874 174.900 0.019 0.000 1.168 25 G CA 1.328 46.460 45.100 0.054 0.000 0.771 25 G HN 0.480 nan 8.290 nan 0.000 0.551 26 A N 0.511 123.346 122.820 0.025 0.000 1.897 26 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 26 A C 2.156 179.760 177.584 0.033 0.000 1.181 26 A CA 1.922 53.978 52.037 0.032 0.000 0.620 26 A CB -0.447 18.575 19.000 0.036 0.000 0.821 26 A HN 0.480 nan 8.150 nan 0.000 0.443 27 E N 0.032 120.268 120.200 0.060 0.000 2.110 27 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 27 E C 2.087 178.698 176.600 0.017 0.000 0.988 27 E CA 1.041 57.485 56.400 0.074 0.000 0.804 27 E CB -0.253 29.535 29.700 0.147 0.000 0.745 27 E HN 0.529 nan 8.360 nan 0.000 0.458 28 A N 0.965 123.783 122.820 -0.004 0.000 1.877 28 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 28 A C 2.183 179.677 177.584 -0.151 0.000 1.186 28 A CA 1.311 53.309 52.037 -0.066 0.000 0.620 28 A CB -0.668 18.291 19.000 -0.068 0.000 0.822 28 A HN 0.303 nan 8.150 nan 0.000 0.443 29 L N -0.965 120.133 121.223 -0.208 0.000 2.017 29 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 29 L C 2.648 179.195 176.870 -0.538 0.000 1.073 29 L CA 1.821 56.367 54.840 -0.491 0.000 0.745 29 L CB -0.576 41.227 42.059 -0.426 0.000 0.894 29 L HN 0.550 nan 8.230 nan 0.000 0.432 30 E N 0.392 120.498 120.200 -0.157 0.000 2.097 30 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 30 E C 2.382 178.983 176.600 0.002 0.000 1.000 30 E CA 1.383 57.801 56.400 0.031 0.000 0.804 30 E CB 0.081 29.849 29.700 0.113 0.000 0.740 30 E HN 0.362 nan 8.360 nan 0.000 0.454 31 R N -0.289 120.186 120.500 -0.041 0.000 2.073 31 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 31 R C 2.780 179.080 176.300 0.001 0.000 1.134 31 R CA 1.968 58.051 56.100 -0.028 0.000 0.952 31 R CB -0.706 29.572 30.300 -0.037 0.000 0.850 31 R HN 0.386 nan 8.270 nan 0.000 0.433 32 T N -0.558 113.975 114.554 -0.035 0.000 2.684 32 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 32 T C 1.755 176.532 174.700 0.128 0.000 1.036 32 T CA 1.205 63.353 62.100 0.081 0.000 1.148 32 T CB -0.451 68.353 68.868 -0.107 0.000 0.863 32 T HN -0.001 nan 8.240 nan 0.000 0.436 33 F N 1.318 121.302 119.950 0.056 0.000 2.126 33 F HA 0.044 4.570 4.527 -0.000 0.000 0.299 33 F C 3.119 178.920 175.800 0.001 0.000 1.096 33 F CA -0.670 57.346 58.000 0.026 0.000 1.255 33 F CB -1.549 37.438 39.000 -0.021 0.000 0.997 33 F HN 0.302 nan 8.300 nan 0.000 0.479 34 C N -0.771 118.622 119.300 0.155 0.000 2.455 34 C HA -0.162 4.298 4.460 -0.000 0.000 0.281 34 C C 3.113 178.049 174.990 -0.091 0.000 1.237 34 C CA 1.742 60.774 59.018 0.022 0.000 1.726 34 C CB -1.165 26.566 27.740 -0.015 0.000 2.068 34 C HN 0.428 nan 8.230 nan 0.000 0.466 35 S N -0.700 114.882 115.700 -0.197 0.000 2.387 35 S HA 0.052 4.522 4.470 -0.000 0.000 0.226 35 S C 0.330 174.409 174.600 -0.869 0.000 1.026 35 S CA 0.996 58.851 58.200 -0.574 0.000 0.972 35 S CB -0.190 62.550 63.200 -0.768 0.000 0.814 35 S HN 0.550 nan 8.310 nan 0.000 0.477 36 F N 1.316 121.181 119.950 -0.141 0.000 2.449 36 F HA 0.373 4.901 4.527 0.001 0.000 0.344 36 F C -1.964 173.817 175.800 -0.032 0.000 1.180 36 F CA -2.315 55.532 58.000 -0.255 0.000 1.209 36 F CB 1.101 39.727 39.000 -0.622 0.000 1.440 36 F HN -0.002 nan 8.300 nan 0.000 0.526 37 P HA -0.161 nan 4.420 nan 0.000 0.225 37 P C 1.592 178.993 177.300 0.168 0.000 1.148 37 P CA 1.418 64.594 63.100 0.126 0.000 0.779 37 P CB -0.205 31.523 31.700 0.048 0.000 0.780 38 T N -2.796 111.871 114.554 0.188 0.000 2.977 38 T HA -0.123 4.227 4.350 -0.000 0.000 0.271 38 T C 1.657 176.549 174.700 0.319 0.000 1.105 38 T CA 1.863 64.094 62.100 0.218 0.000 1.116 38 T CB -1.733 67.276 68.868 0.234 0.000 0.878 38 T HN 0.249 nan 8.240 nan 0.000 0.509 39 T N 0.303 115.108 114.554 0.419 0.000 2.962 39 T HA 0.047 4.397 4.350 -0.000 0.000 0.270 39 T C 1.733 176.814 174.700 0.635 0.000 1.088 39 T CA 0.519 62.957 62.100 0.563 0.000 1.127 39 T CB -0.410 68.780 68.868 0.536 0.000 0.883 39 T HN 0.469 nan 8.240 nan 0.000 0.493 40 K N 1.526 122.163 120.400 0.395 0.000 2.442 40 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 40 K C 2.487 179.170 176.600 0.139 0.000 1.042 40 K CA 1.414 57.792 56.287 0.152 0.000 0.958 40 K CB -0.469 31.995 32.500 -0.059 0.000 0.766 40 K HN 0.678 nan 8.250 nan 0.000 0.474 41 T N -1.930 112.682 114.554 0.096 0.000 3.007 41 T HA -0.128 4.222 4.350 -0.000 0.000 0.270 41 T C 1.459 176.006 174.700 -0.255 0.000 1.107 41 T CA 0.775 62.809 62.100 -0.110 0.000 1.118 41 T CB -0.278 68.460 68.868 -0.216 0.000 0.889 41 T HN 0.203 nan 8.240 nan 0.000 0.506 42 Y N -0.145 120.160 120.300 0.009 0.000 2.482 42 Y HA 0.434 4.983 4.550 -0.001 0.000 0.270 42 Y C 0.493 176.098 175.900 -0.492 0.000 1.152 42 Y CA -0.843 57.114 58.100 -0.240 0.000 1.292 42 Y CB 0.129 38.374 38.460 -0.357 0.000 1.070 42 Y HN 0.239 nan 8.280 nan 0.000 0.528 43 F N 0.625 120.572 119.950 -0.005 0.000 2.831 43 F HA 0.332 4.859 4.527 -0.001 0.000 0.355 43 F C -1.708 174.047 175.800 -0.075 0.000 1.341 43 F CA -2.038 55.830 58.000 -0.220 0.000 1.201 43 F CB 0.489 39.131 39.000 -0.596 0.000 1.058 43 F HN -0.092 nan 8.300 nan 0.000 0.514 44 P HA -0.185 nan 4.420 nan 0.000 0.223 44 P C 1.157 178.606 177.300 0.249 0.000 1.151 44 P CA 1.525 64.724 63.100 0.166 0.000 0.787 44 P CB -0.118 31.643 31.700 0.102 0.000 0.788 45 H N -2.700 116.458 119.070 0.147 0.000 2.551 45 H HA 0.160 4.716 4.556 -0.000 0.000 0.266 45 H C 0.249 175.767 175.328 0.316 0.000 0.964 45 H CA -0.572 55.595 56.048 0.199 0.000 1.180 45 H CB -1.039 28.838 29.762 0.192 0.000 1.408 45 H HN 0.009 nan 8.280 nan 0.000 0.563 46 F N 2.570 122.387 119.950 -0.222 0.000 2.384 46 F HA 0.170 4.697 4.527 0.001 0.000 0.338 46 F C 0.604 176.339 175.800 -0.109 0.000 1.103 46 F CA -1.546 56.337 58.000 -0.195 0.000 1.157 46 F CB 0.961 39.831 39.000 -0.217 0.000 1.167 46 F HN 0.004 nan 8.300 nan 0.000 0.529 47 D N 3.708 124.107 120.400 -0.001 0.000 2.363 47 D HA 0.067 4.707 4.640 -0.000 0.000 0.263 47 D C 0.278 176.583 176.300 0.007 0.000 1.258 47 D CA 0.472 54.464 54.000 -0.013 0.000 0.907 47 D CB 0.353 41.121 40.800 -0.053 0.000 1.107 47 D HN 0.529 nan 8.370 nan 0.000 0.495 48 L N 2.683 123.899 121.223 -0.012 0.000 2.769 48 L HA 0.116 4.456 4.340 -0.000 0.000 0.240 48 L C 0.832 177.697 176.870 -0.008 0.000 1.163 48 L CA -0.315 54.487 54.840 -0.063 0.000 0.962 48 L CB -0.127 41.807 42.059 -0.207 0.000 1.258 48 L HN 0.316 nan 8.230 nan 0.000 0.513 49 S N -1.862 113.846 115.700 0.013 0.000 2.585 49 S HA 0.074 4.544 4.470 -0.000 0.000 0.273 49 S C 0.053 174.701 174.600 0.080 0.000 1.339 49 S CA -0.565 57.662 58.200 0.044 0.000 1.028 49 S CB 0.619 63.834 63.200 0.026 0.000 0.906 49 S HN 0.287 nan 8.310 nan 0.000 0.528 50 H N 1.009 120.091 119.070 0.020 0.000 3.094 50 H HA 0.339 4.895 4.556 -0.000 0.000 0.320 50 H C 1.606 176.949 175.328 0.024 0.000 1.000 50 H CA 1.332 57.397 56.048 0.028 0.000 1.413 50 H CB -0.389 29.384 29.762 0.020 0.000 1.405 50 H HN 1.233 nan 8.280 nan 0.000 0.586 51 G N 3.515 112.044 108.800 -0.452 0.000 2.155 51 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 51 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 51 G C 0.369 175.167 174.900 -0.170 0.000 0.983 51 G CA 0.679 45.528 45.100 -0.419 0.000 0.676 51 G HN 1.131 nan 8.290 nan 0.000 0.528 52 S N -0.599 115.050 115.700 -0.084 0.000 2.572 52 S HA 0.666 5.136 4.470 -0.000 0.000 0.279 52 S C 1.604 176.179 174.600 -0.041 0.000 1.341 52 S CA 0.516 58.684 58.200 -0.053 0.000 1.043 52 S CB 1.866 65.047 63.200 -0.030 0.000 0.887 52 S HN 1.649 nan 8.310 nan 0.000 0.516 53 A N 1.610 124.397 122.820 -0.056 0.000 2.016 53 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 53 A C 2.236 179.783 177.584 -0.062 0.000 1.162 53 A CA 1.148 53.155 52.037 -0.050 0.000 0.662 53 A CB -0.847 18.122 19.000 -0.053 0.000 0.812 53 A HN 0.949 nan 8.150 nan 0.000 0.450 54 Q N -0.229 119.496 119.800 -0.124 0.000 2.084 54 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 54 Q C 1.878 177.827 176.000 -0.085 0.000 0.978 54 Q CA 1.988 57.635 55.803 -0.260 0.000 0.844 54 Q CB -0.199 28.221 28.738 -0.530 0.000 0.898 54 Q HN 0.413 nan 8.270 nan 0.000 0.426 55 V N 0.908 120.866 119.914 0.073 0.000 2.407 55 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 55 V C 2.060 178.260 176.094 0.177 0.000 1.055 55 V CA 1.924 64.375 62.300 0.251 0.000 1.049 55 V CB -0.422 31.546 31.823 0.240 0.000 0.662 55 V HN 0.313 nan 8.190 nan 0.000 0.455 56 K N 0.178 120.628 120.400 0.085 0.000 2.057 56 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 56 K C 2.352 178.988 176.600 0.061 0.000 1.050 56 K CA 1.330 57.648 56.287 0.053 0.000 0.935 56 K CB -0.386 32.121 32.500 0.012 0.000 0.715 56 K HN 0.464 nan 8.250 nan 0.000 0.439 57 A N 1.041 123.899 122.820 0.063 0.000 1.858 57 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 57 A C 1.981 179.654 177.584 0.148 0.000 1.190 57 A CA 1.963 54.045 52.037 0.075 0.000 0.617 57 A CB -0.904 18.121 19.000 0.042 0.000 0.827 57 A HN 0.385 nan 8.150 nan 0.000 0.443 58 H N -0.332 118.826 119.070 0.147 0.000 2.387 58 H HA -0.034 4.522 4.556 -0.001 0.000 0.299 58 H C 2.107 177.534 175.328 0.165 0.000 1.099 58 H CA 1.732 57.922 56.048 0.238 0.000 1.315 58 H CB -0.536 29.507 29.762 0.469 0.000 1.380 58 H HN 0.365 nan 8.280 nan 0.000 0.513 59 G N -0.509 108.338 108.800 0.079 0.000 2.432 59 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 59 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 59 G C 1.698 176.587 174.900 -0.019 0.000 1.135 59 G CA 0.878 45.976 45.100 -0.004 0.000 0.767 59 G HN 0.438 nan 8.290 nan 0.000 0.550 60 Q N 0.687 120.487 119.800 0.001 0.000 2.079 60 Q HA 0.006 4.346 4.340 -0.000 0.000 0.200 60 Q C 2.472 178.479 176.000 0.011 0.000 0.974 60 Q CA 1.446 57.252 55.803 0.006 0.000 0.840 60 Q CB -0.182 28.562 28.738 0.010 0.000 0.898 60 Q HN 0.419 nan 8.270 nan 0.000 0.430 61 K N -0.669 119.724 120.400 -0.011 0.000 2.097 61 K HA -0.104 4.215 4.320 -0.000 0.000 0.206 61 K C 2.003 178.586 176.600 -0.028 0.000 1.049 61 K CA 1.521 57.802 56.287 -0.010 0.000 0.933 61 K CB -0.157 32.351 32.500 0.014 0.000 0.717 61 K HN 0.121 nan 8.250 nan 0.000 0.442 62 V N 1.404 121.250 119.914 -0.113 0.000 2.358 62 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 62 V C 2.439 178.578 176.094 0.075 0.000 1.047 62 V CA 1.926 64.198 62.300 -0.046 0.000 1.035 62 V CB -0.681 31.077 31.823 -0.109 0.000 0.658 62 V HN 0.321 nan 8.190 nan 0.000 0.452 63 A N 0.010 122.889 122.820 0.099 0.000 1.902 63 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 63 A C 2.001 179.736 177.584 0.251 0.000 1.181 63 A CA 2.039 54.207 52.037 0.217 0.000 0.623 63 A CB -0.674 18.412 19.000 0.143 0.000 0.818 63 A HN 0.528 nan 8.150 nan 0.000 0.443 64 D N 0.166 120.657 120.400 0.153 0.000 2.123 64 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 64 D C 2.227 178.616 176.300 0.150 0.000 0.992 64 D CA 1.624 55.711 54.000 0.145 0.000 0.833 64 D CB -0.487 40.369 40.800 0.093 0.000 0.954 64 D HN 0.434 nan 8.370 nan 0.000 0.455 65 A N 0.516 123.410 122.820 0.124 0.000 1.933 65 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 65 A C 2.400 180.055 177.584 0.118 0.000 1.175 65 A CA 0.956 53.055 52.037 0.104 0.000 0.628 65 A CB -0.684 18.367 19.000 0.086 0.000 0.814 65 A HN 0.223 nan 8.150 nan 0.000 0.444 66 L N -1.084 120.244 121.223 0.175 0.000 2.179 66 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 66 L C 2.712 179.613 176.870 0.052 0.000 1.096 66 L CA 1.441 56.383 54.840 0.169 0.000 0.779 66 L CB -0.692 41.553 42.059 0.309 0.000 0.922 66 L HN 0.327 nan 8.230 nan 0.000 0.443 67 T N -0.976 113.726 114.554 0.247 0.000 2.708 67 T HA -0.287 4.063 4.350 -0.000 0.000 0.266 67 T C 1.794 176.562 174.700 0.114 0.000 1.037 67 T CA 1.435 63.685 62.100 0.250 0.000 1.146 67 T CB -0.157 68.964 68.868 0.422 0.000 0.865 67 T HN 0.301 nan 8.240 nan 0.000 0.435 68 Q N 0.657 120.543 119.800 0.143 0.000 2.062 68 Q HA -0.213 4.127 4.340 -0.000 0.000 0.209 68 Q C 2.446 178.561 176.000 0.191 0.000 0.996 68 Q CA 1.982 57.880 55.803 0.158 0.000 0.859 68 Q CB -0.366 28.430 28.738 0.096 0.000 0.920 68 Q HN 0.567 nan 8.270 nan 0.000 0.415 69 A N -0.609 122.287 122.820 0.127 0.000 1.969 69 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 69 A C 2.160 179.864 177.584 0.200 0.000 1.169 69 A CA 1.339 53.473 52.037 0.163 0.000 0.635 69 A CB -0.450 18.625 19.000 0.124 0.000 0.810 69 A HN 0.320 nan 8.150 nan 0.000 0.445 70 V N -0.250 119.659 119.914 -0.008 0.000 2.427 70 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 70 V C 2.937 178.960 176.094 -0.118 0.000 1.051 70 V CA 1.767 63.908 62.300 -0.264 0.000 1.048 70 V CB -1.042 30.382 31.823 -0.666 0.000 0.666 70 V HN 0.589 nan 8.190 nan 0.000 0.456 71 A N -1.595 121.200 122.820 -0.042 0.000 2.119 71 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 71 A C 1.430 178.842 177.584 -0.286 0.000 1.153 71 A CA 1.019 52.978 52.037 -0.131 0.000 0.692 71 A CB -0.388 18.545 19.000 -0.111 0.000 0.799 71 A HN 0.720 nan 8.150 nan 0.000 0.458 72 H N -1.732 117.338 119.070 0.001 0.000 2.674 72 H HA 0.299 4.855 4.556 -0.000 0.000 0.235 72 H C 0.597 175.937 175.328 0.020 0.000 1.330 72 H CA -0.247 55.806 56.048 0.009 0.000 1.052 72 H CB 0.148 29.917 29.762 0.010 0.000 1.954 72 H HN 0.420 nan 8.280 nan 0.000 0.566 73 M N -0.064 119.591 119.600 0.091 0.000 2.374 73 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 73 M C 1.053 177.388 176.300 0.058 0.000 1.067 73 M CA 1.270 56.626 55.300 0.094 0.000 1.103 73 M CB 0.154 32.796 32.600 0.070 0.000 1.402 73 M HN 0.178 nan 8.290 nan 0.000 0.444 74 D N -0.142 120.283 120.400 0.042 0.000 2.317 74 D HA -0.068 4.572 4.640 -0.000 0.000 0.211 74 D C 0.267 176.588 176.300 0.035 0.000 0.966 74 D CA 1.089 55.105 54.000 0.027 0.000 0.876 74 D CB 0.046 40.855 40.800 0.014 0.000 0.927 74 D HN 0.237 nan 8.370 nan 0.000 0.519 75 D N -0.153 120.282 120.400 0.059 0.000 2.846 75 D HA 0.130 4.770 4.640 -0.000 0.000 0.279 75 D C 1.314 177.635 176.300 0.035 0.000 1.222 75 D CA -0.195 53.831 54.000 0.043 0.000 0.769 75 D CB 0.047 40.877 40.800 0.049 0.000 1.299 75 D HN -0.076 nan 8.370 nan 0.000 0.537 76 L N 0.786 122.019 121.223 0.016 0.000 2.079 76 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 76 L C -0.619 176.224 176.870 -0.045 0.000 1.081 76 L CA 1.298 56.128 54.840 -0.016 0.000 0.752 76 L CB -1.093 40.937 42.059 -0.048 0.000 0.896 76 L HN 0.228 nan 8.230 nan 0.000 0.433 77 P HA -0.177 nan 4.420 nan 0.000 0.216 77 P C 1.714 178.989 177.300 -0.043 0.000 1.150 77 P CA 1.684 64.755 63.100 -0.049 0.000 0.837 77 P CB -0.060 31.616 31.700 -0.041 0.000 0.786 78 T N -1.733 112.800 114.554 -0.034 0.000 2.894 78 T HA 0.067 4.416 4.350 -0.000 0.000 0.258 78 T C 1.848 176.504 174.700 -0.074 0.000 1.043 78 T CA 1.087 63.164 62.100 -0.038 0.000 1.141 78 T CB -0.902 67.954 68.868 -0.020 0.000 0.873 78 T HN -0.050 nan 8.240 nan 0.000 0.449 79 A N 1.988 124.740 122.820 -0.113 0.000 1.948 79 A HA 0.007 4.327 4.320 -0.000 0.000 0.220 79 A C 2.149 179.655 177.584 -0.130 0.000 1.177 79 A CA 1.753 53.659 52.037 -0.218 0.000 0.636 79 A CB -0.495 18.338 19.000 -0.279 0.000 0.815 79 A HN 0.577 nan 8.150 nan 0.000 0.449 80 M N 0.314 119.864 119.600 -0.082 0.000 2.404 80 M HA 0.069 4.549 4.480 -0.000 0.000 0.271 80 M C 1.771 178.048 176.300 -0.038 0.000 1.128 80 M CA 0.901 56.168 55.300 -0.056 0.000 0.982 80 M CB -0.697 31.862 32.600 -0.069 0.000 1.445 80 M HN 0.612 nan 8.290 nan 0.000 0.495 81 S N 1.170 116.848 115.700 -0.036 0.000 2.370 81 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 81 S C 2.016 176.616 174.600 0.000 0.000 1.033 81 S CA 1.482 59.670 58.200 -0.021 0.000 1.011 81 S CB -0.428 62.764 63.200 -0.013 0.000 0.852 81 S HN 0.484 nan 8.310 nan 0.000 0.457 82 A N 1.686 124.513 122.820 0.012 0.000 1.930 82 A HA 0.256 4.576 4.320 -0.000 0.000 0.217 82 A C 2.340 179.958 177.584 0.058 0.000 1.175 82 A CA 1.184 53.241 52.037 0.034 0.000 0.627 82 A CB -0.746 18.274 19.000 0.032 0.000 0.815 82 A HN 0.536 nan 8.150 nan 0.000 0.443 83 L N -0.912 120.358 121.223 0.077 0.000 2.156 83 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 83 L C 2.845 179.852 176.870 0.227 0.000 1.095 83 L CA 1.246 56.195 54.840 0.181 0.000 0.770 83 L CB -0.268 41.892 42.059 0.168 0.000 0.914 83 L HN 0.470 nan 8.230 nan 0.000 0.439 84 S N -0.343 115.393 115.700 0.061 0.000 2.368 84 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 84 S C 1.579 176.127 174.600 -0.087 0.000 1.029 84 S CA 1.328 59.512 58.200 -0.028 0.000 0.988 84 S CB -0.089 63.062 63.200 -0.082 0.000 0.838 84 S HN 0.393 nan 8.310 nan 0.000 0.462 85 D N 1.213 121.572 120.400 -0.068 0.000 2.097 85 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 85 D C 1.927 178.220 176.300 -0.012 0.000 0.989 85 D CA 0.818 54.769 54.000 -0.083 0.000 0.827 85 D CB -0.627 40.225 40.800 0.087 0.000 0.966 85 D HN 0.329 nan 8.370 nan 0.000 0.456 86 L N 0.495 121.735 121.223 0.028 0.000 2.013 86 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 86 L C 1.937 178.757 176.870 -0.083 0.000 1.073 86 L CA 2.014 56.840 54.840 -0.024 0.000 0.753 86 L CB -0.560 41.461 42.059 -0.063 0.000 0.890 86 L HN 0.075 nan 8.230 nan 0.000 0.432 87 H N -1.339 117.740 119.070 0.015 0.000 2.415 87 H HA 0.210 4.766 4.556 0.000 0.000 0.297 87 H C 2.045 177.399 175.328 0.043 0.000 1.048 87 H CA 1.167 57.244 56.048 0.049 0.000 1.365 87 H CB -0.144 29.697 29.762 0.133 0.000 1.421 87 H HN 0.476 nan 8.280 nan 0.000 0.533 88 A N 0.009 122.861 122.820 0.053 0.000 1.878 88 A HA -0.067 4.253 4.320 -0.000 0.000 0.213 88 A C 1.441 179.071 177.584 0.078 0.000 1.192 88 A CA 0.946 53.001 52.037 0.029 0.000 0.619 88 A CB -0.449 18.425 19.000 -0.210 0.000 0.837 88 A HN 0.315 nan 8.150 nan 0.000 0.446 89 Y N -0.212 120.139 120.300 0.084 0.000 2.314 89 Y HA 0.106 4.656 4.550 -0.001 0.000 0.294 89 Y C 2.297 178.216 175.900 0.032 0.000 1.119 89 Y CA 1.119 59.245 58.100 0.044 0.000 1.179 89 Y CB -0.272 38.203 38.460 0.025 0.000 1.025 89 Y HN 0.366 nan 8.280 nan 0.000 0.541 90 K N -0.113 120.387 120.400 0.167 0.000 2.190 90 K HA 0.109 4.429 4.320 -0.000 0.000 0.202 90 K C 1.516 178.148 176.600 0.054 0.000 1.045 90 K CA 0.579 56.917 56.287 0.085 0.000 0.976 90 K CB -0.067 32.458 32.500 0.042 0.000 0.849 90 K HN 0.197 nan 8.250 nan 0.000 0.468 91 L N 0.434 121.679 121.223 0.036 0.000 2.408 91 L HA 0.231 4.571 4.340 -0.000 0.000 0.215 91 L C 0.070 177.028 176.870 0.147 0.000 1.081 91 L CA -0.026 54.834 54.840 0.035 0.000 0.840 91 L CB 0.038 42.047 42.059 -0.082 0.000 1.002 91 L HN 0.115 nan 8.230 nan 0.000 0.468 92 R N 0.023 120.638 120.500 0.192 0.000 3.264 92 R HA -0.124 4.215 4.340 -0.000 0.000 0.251 92 R C -0.703 175.818 176.300 0.367 0.000 0.971 92 R CA -0.131 56.170 56.100 0.336 0.000 0.658 92 R CB -2.377 28.093 30.300 0.284 0.000 1.095 92 R HN 0.040 nan 8.270 nan 0.000 0.443 93 V N 1.253 121.256 119.914 0.148 0.000 2.455 93 V HA 0.025 4.145 4.120 -0.000 0.000 0.273 93 V C 1.143 177.135 176.094 -0.171 0.000 1.045 93 V CA -0.273 61.925 62.300 -0.170 0.000 0.976 93 V CB 1.256 32.902 31.823 -0.295 0.000 0.993 93 V HN 0.260 nan 8.190 nan 0.000 0.475 94 D N 6.957 127.288 120.400 -0.115 0.000 2.450 94 D HA 0.046 4.686 4.640 -0.000 0.000 0.247 94 D C -1.449 174.722 176.300 -0.216 0.000 1.162 94 D CA -1.228 52.635 54.000 -0.229 0.000 0.879 94 D CB 1.906 42.729 40.800 0.037 0.000 1.163 94 D HN 0.247 nan 8.370 nan 0.000 0.472 95 P HA -0.239 nan 4.420 nan 0.000 0.220 95 P C 1.598 178.828 177.300 -0.117 0.000 1.155 95 P CA 1.491 64.482 63.100 -0.181 0.000 0.880 95 P CB -0.032 31.508 31.700 -0.267 0.000 0.790 96 V N -2.467 117.321 119.914 -0.210 0.000 2.568 96 V HA -0.251 3.869 4.120 -0.000 0.000 0.253 96 V C 1.858 177.533 176.094 -0.697 0.000 1.072 96 V CA 2.091 64.150 62.300 -0.401 0.000 1.084 96 V CB -1.501 30.095 31.823 -0.378 0.000 0.676 96 V HN 0.096 nan 8.190 nan 0.000 0.469 97 N N 0.493 118.932 118.700 -0.435 0.000 2.309 97 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 97 N C 1.599 176.875 175.510 -0.390 0.000 1.018 97 N CA 1.917 54.727 53.050 -0.400 0.000 0.876 97 N CB -0.422 37.909 38.487 -0.261 0.000 0.972 97 N HN 0.643 nan 8.380 nan 0.000 0.434 98 F N 1.695 121.452 119.950 -0.321 0.000 2.293 98 F HA 0.006 4.534 4.527 0.001 0.000 0.300 98 F C 2.230 177.893 175.800 -0.228 0.000 1.086 98 F CA 0.756 58.607 58.000 -0.248 0.000 1.375 98 F CB 0.058 38.910 39.000 -0.247 0.000 1.045 98 F HN -0.055 nan 8.300 nan 0.000 0.516 99 K N -0.562 119.738 120.400 -0.166 0.000 2.103 99 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 99 K C 1.788 178.319 176.600 -0.115 0.000 1.052 99 K CA 1.049 57.239 56.287 -0.161 0.000 0.945 99 K CB -0.309 32.034 32.500 -0.261 0.000 0.722 99 K HN 0.110 nan 8.250 nan 0.000 0.443 100 F N 1.253 121.010 119.950 -0.322 0.000 2.075 100 F HA -0.169 4.359 4.527 0.001 0.000 0.297 100 F C 2.230 177.873 175.800 -0.262 0.000 1.113 100 F CA 0.581 58.219 58.000 -0.602 0.000 1.218 100 F CB -1.123 37.414 39.000 -0.772 0.000 0.984 100 F HN -0.048 nan 8.300 nan 0.000 0.472 101 L N -0.065 121.144 121.223 -0.023 0.000 1.994 101 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 101 L C 2.450 179.258 176.870 -0.103 0.000 1.071 101 L CA 1.877 56.665 54.840 -0.087 0.000 0.745 101 L CB -1.317 40.638 42.059 -0.174 0.000 0.892 101 L HN 0.028 nan 8.230 nan 0.000 0.431 102 S N -1.175 114.474 115.700 -0.086 0.000 2.372 102 S HA -0.338 4.132 4.470 -0.000 0.000 0.227 102 S C 1.964 176.599 174.600 0.060 0.000 1.044 102 S CA 1.668 59.819 58.200 -0.081 0.000 1.050 102 S CB -0.744 62.501 63.200 0.074 0.000 0.901 102 S HN 0.773 nan 8.310 nan 0.000 0.447 103 H N 0.480 119.578 119.070 0.046 0.000 2.319 103 H HA -0.083 4.473 4.556 0.001 0.000 0.299 103 H C 2.130 177.514 175.328 0.092 0.000 1.092 103 H CA 1.787 57.902 56.048 0.112 0.000 1.302 103 H CB -0.791 29.054 29.762 0.139 0.000 1.373 103 H HN 0.403 nan 8.280 nan 0.000 0.497 104 C N -0.022 119.227 119.300 -0.084 0.000 2.446 104 C HA 0.029 4.489 4.460 -0.000 0.000 0.279 104 C C 2.949 177.849 174.990 -0.151 0.000 1.366 104 C CA 0.476 59.404 59.018 -0.150 0.000 1.763 104 C CB -1.082 26.643 27.740 -0.026 0.000 1.929 104 C HN 0.536 nan 8.230 nan 0.000 0.509 105 L N 0.159 121.287 121.223 -0.159 0.000 2.093 105 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 105 L C 2.466 179.327 176.870 -0.015 0.000 1.085 105 L CA 1.292 56.033 54.840 -0.164 0.000 0.755 105 L CB -0.439 41.321 42.059 -0.499 0.000 0.904 105 L HN 0.373 nan 8.230 nan 0.000 0.435 106 L N -1.346 119.907 121.223 0.050 0.000 2.056 106 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 106 L C 2.496 179.210 176.870 -0.260 0.000 1.078 106 L CA 0.690 55.581 54.840 0.084 0.000 0.749 106 L CB -0.515 41.675 42.059 0.218 0.000 0.901 106 L HN 0.043 nan 8.230 nan 0.000 0.433 107 V N -0.422 119.327 119.914 -0.274 0.000 2.295 107 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 107 V C 2.580 178.503 176.094 -0.284 0.000 1.049 107 V CA 2.404 64.515 62.300 -0.315 0.000 1.024 107 V CB -0.878 30.762 31.823 -0.306 0.000 0.648 107 V HN 0.480 nan 8.190 nan 0.000 0.447 108 T N 0.619 115.057 114.554 -0.194 0.000 2.684 108 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 108 T C 1.884 176.469 174.700 -0.193 0.000 1.036 108 T CA 1.687 63.713 62.100 -0.123 0.000 1.148 108 T CB -0.331 68.511 68.868 -0.043 0.000 0.863 108 T HN 0.297 nan 8.240 nan 0.000 0.436 109 L N 0.692 121.770 121.223 -0.242 0.000 2.017 109 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 109 L C 3.142 179.760 176.870 -0.419 0.000 1.073 109 L CA 1.246 55.928 54.840 -0.263 0.000 0.745 109 L CB -0.839 41.176 42.059 -0.074 0.000 0.894 109 L HN 0.256 nan 8.230 nan 0.000 0.432 110 A N -0.469 121.840 122.820 -0.853 0.000 1.892 110 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 110 A C 2.451 179.789 177.584 -0.410 0.000 1.188 110 A CA 2.070 53.561 52.037 -0.911 0.000 0.631 110 A CB -1.263 17.096 19.000 -1.068 0.000 0.822 110 A HN 0.548 nan 8.150 nan 0.000 0.447 111 C N -1.520 117.555 119.300 -0.376 0.000 2.398 111 C HA -0.131 4.329 4.460 -0.000 0.000 0.276 111 C C 2.577 177.296 174.990 -0.452 0.000 1.222 111 C CA 1.181 59.971 59.018 -0.380 0.000 1.746 111 C CB -1.501 25.986 27.740 -0.422 0.000 2.039 111 C HN 0.666 nan 8.230 nan 0.000 0.470 112 H N -2.029 116.838 119.070 -0.338 0.000 2.547 112 H HA 0.091 4.647 4.556 -0.000 0.000 0.272 112 H C 0.313 175.231 175.328 -0.684 0.000 0.971 112 H CA 0.920 56.676 56.048 -0.486 0.000 1.245 112 H CB 0.056 29.445 29.762 -0.622 0.000 1.440 112 H HN 0.619 nan 8.280 nan 0.000 0.540 113 H N 0.334 119.350 119.070 -0.090 0.000 2.511 113 H HA 0.130 4.686 4.556 -0.000 0.000 0.228 113 H C -1.829 173.505 175.328 0.009 0.000 1.424 113 H CA -1.409 54.621 56.048 -0.031 0.000 1.321 113 H CB 1.445 31.193 29.762 -0.023 0.000 1.720 113 H HN 0.249 nan 8.280 nan 0.000 0.512 114 P HA -0.135 nan 4.420 nan 0.000 0.215 114 P C 1.576 178.956 177.300 0.133 0.000 1.153 114 P CA 1.215 64.365 63.100 0.084 0.000 0.853 114 P CB 0.347 32.057 31.700 0.018 0.000 0.788 115 A N 0.050 122.932 122.820 0.105 0.000 1.972 115 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 115 A C 2.093 179.743 177.584 0.110 0.000 1.169 115 A CA 1.710 53.804 52.037 0.094 0.000 0.635 115 A CB -1.017 18.028 19.000 0.074 0.000 0.810 115 A HN 0.120 nan 8.150 nan 0.000 0.446 116 E N -1.364 118.925 120.200 0.149 0.000 2.170 116 E HA 0.067 4.417 4.350 -0.000 0.000 0.191 116 E C 0.379 177.079 176.600 0.167 0.000 0.981 116 E CA 0.192 56.673 56.400 0.135 0.000 0.830 116 E CB -0.184 29.589 29.700 0.123 0.000 0.775 116 E HN 0.528 nan 8.360 nan 0.000 0.470 117 F N 2.652 122.631 119.950 0.047 0.000 2.666 117 F HA 0.096 4.623 4.527 -0.000 0.000 0.362 117 F C 0.292 176.129 175.800 0.062 0.000 1.190 117 F CA -0.398 57.628 58.000 0.043 0.000 1.328 117 F CB -0.687 38.325 39.000 0.020 0.000 1.682 117 F HN -0.197 nan 8.300 nan 0.000 0.623 118 T N 0.554 115.072 114.554 -0.059 0.000 2.828 118 T HA 0.240 4.590 4.350 -0.000 0.000 0.290 118 T C -1.474 173.130 174.700 -0.160 0.000 1.019 118 T CA -1.613 60.447 62.100 -0.067 0.000 1.031 118 T CB 1.204 70.053 68.868 -0.031 0.000 1.001 118 T HN 0.083 nan 8.240 nan 0.000 0.531 119 P HA -0.141 nan 4.420 nan 0.000 0.216 119 P C 1.653 178.876 177.300 -0.129 0.000 1.154 119 P CA 1.797 64.832 63.100 -0.109 0.000 0.865 119 P CB -0.317 31.342 31.700 -0.068 0.000 0.789 120 A N -0.857 121.906 122.820 -0.096 0.000 1.873 120 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 120 A C 2.343 179.874 177.584 -0.088 0.000 1.186 120 A CA 1.879 53.867 52.037 -0.081 0.000 0.616 120 A CB -1.631 17.336 19.000 -0.056 0.000 0.823 120 A HN 0.031 nan 8.150 nan 0.000 0.442 121 V N -0.207 119.645 119.914 -0.103 0.000 2.343 121 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 121 V C 2.412 178.426 176.094 -0.134 0.000 1.051 121 V CA 2.358 64.597 62.300 -0.102 0.000 1.036 121 V CB -1.187 30.592 31.823 -0.074 0.000 0.654 121 V HN 0.850 nan 8.190 nan 0.000 0.451 122 H N 0.277 119.076 119.070 -0.452 0.000 2.319 122 H HA -0.237 4.319 4.556 0.000 0.000 0.297 122 H C 2.276 177.496 175.328 -0.180 0.000 1.097 122 H CA 1.641 57.369 56.048 -0.532 0.000 1.285 122 H CB 0.022 29.330 29.762 -0.758 0.000 1.368 122 H HN 0.417 nan 8.280 nan 0.000 0.495 123 A N 0.293 123.091 122.820 -0.037 0.000 1.859 123 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 123 A C 2.625 180.206 177.584 -0.005 0.000 1.198 123 A CA 2.185 54.194 52.037 -0.046 0.000 0.629 123 A CB -1.113 17.838 19.000 -0.082 0.000 0.830 123 A HN 0.547 nan 8.150 nan 0.000 0.446 124 S N -0.135 115.547 115.700 -0.029 0.000 2.365 124 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 124 S C 1.851 176.422 174.600 -0.048 0.000 1.039 124 S CA 1.687 59.865 58.200 -0.038 0.000 1.033 124 S CB -0.541 62.622 63.200 -0.061 0.000 0.887 124 S HN 0.465 nan 8.310 nan 0.000 0.447 125 L N 1.055 122.234 121.223 -0.074 0.000 2.056 125 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 125 L C 2.398 179.160 176.870 -0.180 0.000 1.078 125 L CA 1.525 56.227 54.840 -0.230 0.000 0.749 125 L CB -0.601 41.365 42.059 -0.154 0.000 0.901 125 L HN 0.287 nan 8.230 nan 0.000 0.433 126 D N 0.188 120.643 120.400 0.092 0.000 2.106 126 D HA -0.238 4.402 4.640 -0.000 0.000 0.191 126 D C 2.166 178.531 176.300 0.109 0.000 0.997 126 D CA 1.543 55.660 54.000 0.196 0.000 0.834 126 D CB 0.111 41.046 40.800 0.224 0.000 0.956 126 D HN 0.065 nan 8.370 nan 0.000 0.448 127 K N -0.823 119.610 120.400 0.055 0.000 2.044 127 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 127 K C 2.183 178.802 176.600 0.032 0.000 1.049 127 K CA 1.283 57.589 56.287 0.032 0.000 0.927 127 K CB -0.492 32.019 32.500 0.019 0.000 0.713 127 K HN 0.272 nan 8.250 nan 0.000 0.443 128 F N 0.993 120.850 119.950 -0.156 0.000 2.075 128 F HA -0.194 4.333 4.527 0.000 0.000 0.297 128 F C 1.886 177.640 175.800 -0.076 0.000 1.113 128 F CA 1.372 59.255 58.000 -0.195 0.000 1.218 128 F CB -0.297 38.487 39.000 -0.360 0.000 0.984 128 F HN -0.125 nan 8.300 nan 0.000 0.472 129 F N -0.027 119.878 119.950 -0.075 0.000 2.234 129 F HA -0.097 4.429 4.527 -0.001 0.000 0.299 129 F C 2.980 178.679 175.800 -0.168 0.000 1.087 129 F CA 1.232 59.134 58.000 -0.164 0.000 1.340 129 F CB -1.685 37.348 39.000 0.054 0.000 1.031 129 F HN 0.074 nan 8.300 nan 0.000 0.500 130 S N -0.284 115.461 115.700 0.074 0.000 2.368 130 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 130 S C 2.361 176.904 174.600 -0.095 0.000 1.029 130 S CA 0.986 59.185 58.200 -0.001 0.000 0.988 130 S CB -0.465 62.747 63.200 0.020 0.000 0.838 130 S HN 0.276 nan 8.310 nan 0.000 0.462 131 A N 1.002 123.743 122.820 -0.133 0.000 1.877 131 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 131 A C 2.284 179.729 177.584 -0.232 0.000 1.186 131 A CA 1.895 53.832 52.037 -0.167 0.000 0.620 131 A CB -1.153 17.760 19.000 -0.144 0.000 0.822 131 A HN 0.440 nan 8.150 nan 0.000 0.443 132 V N 0.366 120.078 119.914 -0.337 0.000 2.332 132 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 132 V C 2.731 178.655 176.094 -0.283 0.000 1.055 132 V CA 2.418 64.525 62.300 -0.322 0.000 1.038 132 V CB -1.011 30.577 31.823 -0.390 0.000 0.651 132 V HN 0.576 nan 8.190 nan 0.000 0.450 133 S N 0.450 115.997 115.700 -0.256 0.000 2.383 133 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 133 S C 2.177 176.470 174.600 -0.511 0.000 1.026 133 S CA 1.746 59.707 58.200 -0.399 0.000 0.981 133 S CB -0.523 62.551 63.200 -0.209 0.000 0.818 133 S HN 0.874 nan 8.310 nan 0.000 0.472 134 T N 0.477 114.838 114.554 -0.321 0.000 2.821 134 T HA 0.021 4.371 4.350 -0.000 0.000 0.267 134 T C 1.792 176.334 174.700 -0.263 0.000 1.046 134 T CA 0.955 62.891 62.100 -0.273 0.000 1.139 134 T CB -0.760 68.001 68.868 -0.177 0.000 0.871 134 T HN 0.170 nan 8.240 nan 0.000 0.454 135 V N 1.782 121.549 119.914 -0.244 0.000 2.343 135 V HA -0.034 4.086 4.120 -0.000 0.000 0.247 135 V C 2.707 178.649 176.094 -0.253 0.000 1.051 135 V CA 1.495 63.671 62.300 -0.208 0.000 1.036 135 V CB -0.663 31.058 31.823 -0.170 0.000 0.654 135 V HN 0.494 nan 8.190 nan 0.000 0.451 136 L N 0.439 121.443 121.223 -0.364 0.000 2.376 136 L HA -0.066 4.274 4.340 -0.000 0.000 0.219 136 L C 2.294 178.863 176.870 -0.502 0.000 1.133 136 L CA 1.674 56.259 54.840 -0.424 0.000 0.816 136 L CB -0.758 40.970 42.059 -0.552 0.000 0.933 136 L HN 0.576 nan 8.230 nan 0.000 0.449 137 T N -5.214 109.006 114.554 -0.556 0.000 3.040 137 T HA 0.009 4.359 4.350 -0.000 0.000 0.250 137 T C 1.943 176.516 174.700 -0.211 0.000 1.058 137 T CA 0.451 62.286 62.100 -0.442 0.000 0.988 137 T CB 0.128 68.658 68.868 -0.562 0.000 0.993 137 T HN 0.322 nan 8.240 nan 0.000 0.519 138 S N 3.061 118.646 115.700 -0.192 0.000 2.365 138 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 138 S C 1.683 176.244 174.600 -0.065 0.000 1.039 138 S CA 0.997 59.128 58.200 -0.115 0.000 1.033 138 S CB -0.632 62.501 63.200 -0.112 0.000 0.887 138 S HN 0.631 nan 8.310 nan 0.000 0.447 139 K N -0.034 120.301 120.400 -0.107 0.000 2.476 139 K HA 0.200 4.520 4.320 -0.000 0.000 0.196 139 K C 1.183 177.774 176.600 -0.016 0.000 1.025 139 K CA 0.018 56.241 56.287 -0.106 0.000 1.138 139 K CB -0.252 32.028 32.500 -0.367 0.000 0.860 139 K HN 0.391 nan 8.250 nan 0.000 0.515 140 Y N 1.704 121.944 120.300 -0.100 0.000 2.207 140 Y HA -0.143 4.405 4.550 -0.003 0.000 0.287 140 Y C 0.828 176.746 175.900 0.029 0.000 1.156 140 Y CA 1.366 59.444 58.100 -0.037 0.000 1.182 140 Y CB 0.187 38.620 38.460 -0.046 0.000 0.979 140 Y HN -0.035 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.501 120.500 0.002 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.079 56.100 -0.036 0.000 0.921 141 R CB 0.000 30.235 30.300 -0.109 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535