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 1hbs_1_G DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.826 31.823 0.004 0.000 1.184 2 L N 1.951 123.186 121.223 0.021 0.000 2.325 2 L HA 0.631 4.971 4.340 -0.000 0.000 0.279 2 L C 0.418 177.288 176.870 0.000 0.000 1.054 2 L CA -0.244 54.606 54.840 0.017 0.000 0.804 2 L CB 1.827 43.898 42.059 0.020 0.000 1.200 2 L HN 0.865 nan 8.230 nan 0.000 0.436 3 S N 2.749 118.445 115.700 -0.008 0.000 2.671 3 S HA 0.382 4.852 4.470 -0.000 0.000 0.272 3 S C -1.726 172.863 174.600 -0.017 0.000 1.174 3 S CA -1.009 57.184 58.200 -0.011 0.000 1.004 3 S CB 1.043 64.235 63.200 -0.014 0.000 1.077 3 S HN 0.549 nan 8.310 nan 0.000 0.553 4 P HA 0.007 nan 4.420 nan 0.000 0.216 4 P C 1.582 178.868 177.300 -0.025 0.000 1.156 4 P CA 1.458 64.545 63.100 -0.021 0.000 0.855 4 P CB -0.349 31.341 31.700 -0.016 0.000 0.786 5 A N 0.923 123.730 122.820 -0.021 0.000 1.971 5 A HA -0.257 4.063 4.320 -0.000 0.000 0.222 5 A C 2.033 179.598 177.584 -0.032 0.000 1.182 5 A CA 2.441 54.463 52.037 -0.024 0.000 0.649 5 A CB -1.497 17.491 19.000 -0.021 0.000 0.818 5 A HN 0.155 nan 8.150 nan 0.000 0.458 6 D N -0.242 120.138 120.400 -0.033 0.000 2.078 6 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 6 D C 1.922 178.178 176.300 -0.073 0.000 0.990 6 D CA 1.444 55.418 54.000 -0.042 0.000 0.827 6 D CB -0.383 40.401 40.800 -0.025 0.000 0.975 6 D HN 0.465 nan 8.370 nan 0.000 0.451 7 K N 0.201 120.556 120.400 -0.075 0.000 2.049 7 K HA -0.188 4.132 4.320 -0.000 0.000 0.219 7 K C 2.199 178.742 176.600 -0.094 0.000 1.056 7 K CA 2.124 58.353 56.287 -0.097 0.000 0.946 7 K CB -0.839 31.623 32.500 -0.063 0.000 0.723 7 K HN 0.280 nan 8.250 nan 0.000 0.453 8 T N 0.598 115.119 114.554 -0.056 0.000 2.821 8 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 8 T C 1.715 176.388 174.700 -0.045 0.000 1.046 8 T CA 1.295 63.366 62.100 -0.048 0.000 1.139 8 T CB -0.329 68.523 68.868 -0.028 0.000 0.871 8 T HN 0.132 nan 8.240 nan 0.000 0.454 9 N N 1.263 119.937 118.700 -0.045 0.000 2.069 9 N HA -0.096 4.644 4.740 -0.000 0.000 0.191 9 N C 1.970 177.465 175.510 -0.025 0.000 1.031 9 N CA 1.310 54.341 53.050 -0.031 0.000 0.852 9 N CB -0.723 37.740 38.487 -0.040 0.000 1.018 9 N HN 0.407 nan 8.380 nan 0.000 0.423 10 V N 0.532 120.389 119.914 -0.095 0.000 2.270 10 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 10 V C 1.807 177.823 176.094 -0.130 0.000 1.043 10 V CA 1.706 63.886 62.300 -0.200 0.000 1.014 10 V CB -0.680 30.851 31.823 -0.487 0.000 0.645 10 V HN 0.237 nan 8.190 nan 0.000 0.447 11 K N 1.944 122.293 120.400 -0.086 0.000 2.288 11 K HA 0.156 4.476 4.320 -0.000 0.000 0.201 11 K C 2.124 178.788 176.600 0.107 0.000 1.048 11 K CA 1.271 57.572 56.287 0.024 0.000 0.956 11 K CB -0.687 31.816 32.500 0.005 0.000 0.746 11 K HN 0.448 nan 8.250 nan 0.000 0.461 12 A N 1.359 124.226 122.820 0.079 0.000 1.872 12 A HA 0.063 4.383 4.320 -0.000 0.000 0.214 12 A C 2.385 180.023 177.584 0.090 0.000 1.187 12 A CA 1.651 53.728 52.037 0.067 0.000 0.614 12 A CB -0.750 18.271 19.000 0.036 0.000 0.826 12 A HN 0.308 nan 8.150 nan 0.000 0.442 13 A N -2.014 120.889 122.820 0.139 0.000 1.911 13 A HA -0.022 4.298 4.320 -0.000 0.000 0.212 13 A C 2.128 179.874 177.584 0.271 0.000 1.189 13 A CA 0.888 53.034 52.037 0.182 0.000 0.639 13 A CB -0.872 18.230 19.000 0.171 0.000 0.839 13 A HN 0.794 nan 8.150 nan 0.000 0.449 14 W N 1.061 122.373 121.300 0.020 0.000 2.402 14 W HA -0.122 4.538 4.660 -0.000 0.000 0.286 14 W C 1.991 178.527 176.519 0.028 0.000 1.221 14 W CA 0.882 58.246 57.345 0.033 0.000 1.257 14 W CB -0.121 29.322 29.460 -0.029 0.000 1.120 14 W HN 0.420 nan 8.180 nan 0.000 0.551 15 G N 1.412 110.335 108.800 0.205 0.000 2.802 15 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.222 15 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.222 15 G C 1.364 176.213 174.900 -0.086 0.000 1.248 15 G CA 1.584 46.717 45.100 0.054 0.000 0.787 15 G HN 0.243 nan 8.290 nan 0.000 0.643 16 K N -0.130 120.231 120.400 -0.066 0.000 2.574 16 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 16 K C 2.357 178.896 176.600 -0.101 0.000 1.035 16 K CA 0.272 56.516 56.287 -0.072 0.000 0.982 16 K CB 0.088 32.584 32.500 -0.005 0.000 0.795 16 K HN 0.297 nan 8.250 nan 0.000 0.491 17 V N -0.425 119.332 119.914 -0.261 0.000 2.500 17 V HA -0.046 4.074 4.120 -0.000 0.000 0.243 17 V C 2.010 177.878 176.094 -0.377 0.000 1.039 17 V CA 1.423 63.525 62.300 -0.331 0.000 1.053 17 V CB -0.771 30.714 31.823 -0.563 0.000 0.695 17 V HN 0.543 nan 8.190 nan 0.000 0.463 18 G N 1.133 109.651 108.800 -0.471 0.000 3.285 18 G HA2 -0.484 3.476 3.960 -0.000 0.000 0.360 18 G HA3 -0.484 3.476 3.960 -0.000 0.000 0.360 18 G C 1.458 176.180 174.900 -0.298 0.000 1.870 18 G CA 2.165 47.071 45.100 -0.324 0.000 2.065 18 G HN 0.924 nan 8.290 nan 0.000 0.941 19 A N -1.501 121.147 122.820 -0.287 0.000 2.030 19 A HA 0.235 4.555 4.320 -0.000 0.000 0.215 19 A C 1.792 179.033 177.584 -0.572 0.000 1.164 19 A CA 1.446 53.258 52.037 -0.375 0.000 0.697 19 A CB -0.207 18.585 19.000 -0.347 0.000 0.827 19 A HN 0.747 nan 8.150 nan 0.000 0.457 20 H N -0.499 118.270 119.070 -0.503 0.000 2.524 20 H HA 0.325 4.881 4.556 -0.000 0.000 0.280 20 H C 2.121 176.978 175.328 -0.786 0.000 1.018 20 H CA 0.308 55.911 56.048 -0.742 0.000 1.165 20 H CB 0.040 29.086 29.762 -1.194 0.000 1.411 20 H HN 0.547 nan 8.280 nan 0.000 0.569 21 A N 1.528 124.095 122.820 -0.422 0.000 1.894 21 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 21 A C 2.740 180.263 177.584 -0.102 0.000 1.237 21 A CA 2.078 53.992 52.037 -0.205 0.000 0.660 21 A CB -1.397 17.542 19.000 -0.101 0.000 0.835 21 A HN 0.515 nan 8.150 nan 0.000 0.461 22 G N -1.097 107.609 108.800 -0.156 0.000 2.574 22 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 22 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 22 G C 1.480 176.333 174.900 -0.078 0.000 1.173 22 G CA 1.434 46.484 45.100 -0.082 0.000 0.772 22 G HN 0.680 nan 8.290 nan 0.000 0.585 23 E N -0.670 119.421 120.200 -0.181 0.000 2.077 23 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 23 E C 2.248 178.952 176.600 0.174 0.000 0.989 23 E CA 0.881 57.223 56.400 -0.096 0.000 0.800 23 E CB -0.225 29.326 29.700 -0.248 0.000 0.746 23 E HN 0.754 nan 8.360 nan 0.000 0.452 24 Y N -0.712 119.614 120.300 0.044 0.000 2.200 24 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 24 Y C 2.508 178.461 175.900 0.088 0.000 1.137 24 Y CA 0.135 58.277 58.100 0.070 0.000 1.163 24 Y CB -0.284 38.204 38.460 0.047 0.000 0.988 24 Y HN 0.197 nan 8.280 nan 0.000 0.518 25 G N 0.235 109.181 108.800 0.243 0.000 2.459 25 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 25 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 25 G C 1.796 176.767 174.900 0.118 0.000 1.183 25 G CA 1.118 46.312 45.100 0.157 0.000 0.776 25 G HN 0.444 nan 8.290 nan 0.000 0.552 26 A N 0.661 123.559 122.820 0.129 0.000 1.975 26 A HA 0.114 4.434 4.320 -0.000 0.000 0.215 26 A C 2.196 179.863 177.584 0.138 0.000 1.170 26 A CA 1.711 53.829 52.037 0.135 0.000 0.656 26 A CB -0.293 18.786 19.000 0.132 0.000 0.821 26 A HN 0.535 nan 8.150 nan 0.000 0.449 27 E N 0.558 120.841 120.200 0.139 0.000 2.216 27 E HA -0.000 4.350 4.350 -0.000 0.000 0.192 27 E C 1.883 178.518 176.600 0.059 0.000 0.988 27 E CA 0.917 57.373 56.400 0.092 0.000 0.834 27 E CB -0.384 29.363 29.700 0.078 0.000 0.772 27 E HN 0.400 nan 8.360 nan 0.000 0.479 28 A N 2.942 125.807 122.820 0.074 0.000 1.885 28 A HA -0.245 4.075 4.320 -0.000 0.000 0.215 28 A C 2.265 179.855 177.584 0.010 0.000 1.255 28 A CA 1.912 53.979 52.037 0.050 0.000 0.692 28 A CB -1.251 17.785 19.000 0.059 0.000 0.842 28 A HN 0.418 nan 8.150 nan 0.000 0.465 29 L N 0.581 121.804 121.223 -0.001 0.000 2.081 29 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 29 L C 2.214 179.082 176.870 -0.005 0.000 1.080 29 L CA 2.880 57.658 54.840 -0.103 0.000 0.754 29 L CB -1.391 40.638 42.059 -0.049 0.000 0.893 29 L HN 0.763 nan 8.230 nan 0.000 0.433 30 E N -0.326 119.954 120.200 0.133 0.000 2.047 30 E HA -0.292 4.058 4.350 -0.000 0.000 0.191 30 E C 2.361 179.049 176.600 0.147 0.000 0.987 30 E CA 1.132 57.694 56.400 0.270 0.000 0.799 30 E CB -0.154 29.693 29.700 0.245 0.000 0.752 30 E HN 0.440 nan 8.360 nan 0.000 0.449 31 R N -0.136 120.395 120.500 0.052 0.000 2.148 31 R HA -0.058 4.282 4.340 -0.000 0.000 0.227 31 R C 2.450 178.769 176.300 0.032 0.000 1.103 31 R CA 1.024 57.136 56.100 0.020 0.000 0.983 31 R CB -0.095 30.202 30.300 -0.006 0.000 0.874 31 R HN 0.296 nan 8.270 nan 0.000 0.451 32 M N -0.358 119.215 119.600 -0.045 0.000 2.163 32 M HA -0.278 4.202 4.480 -0.000 0.000 0.258 32 M C 1.598 177.927 176.300 0.048 0.000 1.071 32 M CA 2.049 57.283 55.300 -0.111 0.000 1.093 32 M CB -0.394 31.810 32.600 -0.659 0.000 1.285 32 M HN 0.121 nan 8.290 nan 0.000 0.420 33 F N 0.237 120.275 119.950 0.146 0.000 2.043 33 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 33 F C 2.237 178.097 175.800 0.100 0.000 1.121 33 F CA 1.520 59.585 58.000 0.109 0.000 1.199 33 F CB -1.355 37.676 39.000 0.052 0.000 0.968 33 F HN 0.094 nan 8.300 nan 0.000 0.478 34 L N -1.447 119.919 121.223 0.239 0.000 2.109 34 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 34 L C 2.433 179.318 176.870 0.025 0.000 1.086 34 L CA 1.297 56.215 54.840 0.131 0.000 0.760 34 L CB -0.696 41.414 42.059 0.084 0.000 0.910 34 L HN 0.058 nan 8.230 nan 0.000 0.437 35 S N -1.531 114.124 115.700 -0.076 0.000 2.478 35 S HA 0.184 4.654 4.470 -0.000 0.000 0.222 35 S C 0.311 174.560 174.600 -0.585 0.000 1.008 35 S CA 0.157 58.134 58.200 -0.371 0.000 0.928 35 S CB 0.088 62.982 63.200 -0.510 0.000 0.781 35 S HN 0.300 nan 8.310 nan 0.000 0.518 36 F N 0.378 120.369 119.950 0.069 0.000 2.708 36 F HA 0.372 4.899 4.527 0.000 0.000 0.344 36 F C -2.400 173.479 175.800 0.133 0.000 1.447 36 F CA -1.621 56.424 58.000 0.075 0.000 1.140 36 F CB 1.157 40.184 39.000 0.044 0.000 1.657 36 F HN -0.071 nan 8.300 nan 0.000 0.598 37 P HA -0.209 nan 4.420 nan 0.000 0.222 37 P C 1.864 179.306 177.300 0.237 0.000 1.142 37 P CA 1.572 64.810 63.100 0.230 0.000 0.788 37 P CB 0.134 31.925 31.700 0.151 0.000 0.767 38 T N -2.654 112.038 114.554 0.230 0.000 3.067 38 T HA -0.059 4.291 4.350 -0.000 0.000 0.261 38 T C 1.592 176.469 174.700 0.295 0.000 1.110 38 T CA 1.654 63.874 62.100 0.200 0.000 1.113 38 T CB -1.040 67.916 68.868 0.146 0.000 0.917 38 T HN 0.187 nan 8.240 nan 0.000 0.499 39 T N -1.027 113.776 114.554 0.415 0.000 3.081 39 T HA 0.225 4.575 4.350 -0.000 0.000 0.255 39 T C 1.808 177.076 174.700 0.947 0.000 1.113 39 T CA 0.042 62.506 62.100 0.608 0.000 1.082 39 T CB -0.178 68.936 68.868 0.409 0.000 0.939 39 T HN 0.322 nan 8.240 nan 0.000 0.506 40 K N 1.589 122.347 120.400 0.597 0.000 2.001 40 K HA -0.143 4.177 4.320 -0.000 0.000 0.214 40 K C 2.576 179.325 176.600 0.250 0.000 1.050 40 K CA 2.143 58.608 56.287 0.297 0.000 0.934 40 K CB -1.080 31.488 32.500 0.114 0.000 0.718 40 K HN 0.565 nan 8.250 nan 0.000 0.443 41 T N 0.289 114.912 114.554 0.115 0.000 2.751 41 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 41 T C 1.811 176.357 174.700 -0.257 0.000 1.045 41 T CA 1.661 63.695 62.100 -0.111 0.000 1.142 41 T CB -0.650 68.082 68.868 -0.227 0.000 0.851 41 T HN 0.259 nan 8.240 nan 0.000 0.474 42 Y N 0.809 121.070 120.300 -0.066 0.000 2.583 42 Y HA 0.238 4.788 4.550 -0.000 0.000 0.293 42 Y C 0.378 175.750 175.900 -0.880 0.000 1.157 42 Y CA -0.348 57.469 58.100 -0.471 0.000 1.315 42 Y CB -0.195 37.828 38.460 -0.729 0.000 1.021 42 Y HN 0.238 nan 8.280 nan 0.000 0.536 43 F N -1.294 118.621 119.950 -0.059 0.000 2.530 43 F HA 0.429 4.956 4.527 0.000 0.000 0.318 43 F C -2.279 173.480 175.800 -0.068 0.000 1.356 43 F CA -3.974 53.923 58.000 -0.172 0.000 1.135 43 F CB -0.049 38.614 39.000 -0.562 0.000 1.315 43 F HN -0.154 nan 8.300 nan 0.000 0.549 44 P HA -0.177 nan 4.420 nan 0.000 0.217 44 P C 1.822 179.226 177.300 0.174 0.000 1.151 44 P CA 1.708 64.876 63.100 0.113 0.000 0.828 44 P CB -0.141 31.607 31.700 0.079 0.000 0.788 45 H N -1.208 117.941 119.070 0.131 0.000 2.521 45 H HA 0.064 4.620 4.556 -0.000 0.000 0.286 45 H C 0.376 175.925 175.328 0.369 0.000 1.034 45 H CA 0.313 56.480 56.048 0.198 0.000 1.278 45 H CB -0.875 28.989 29.762 0.171 0.000 1.386 45 H HN 0.142 nan 8.280 nan 0.000 0.567 46 F N 0.751 120.635 119.950 -0.110 0.000 2.509 46 F HA 0.246 4.773 4.527 -0.000 0.000 0.334 46 F C 0.038 175.753 175.800 -0.142 0.000 1.060 46 F CA -1.285 56.602 58.000 -0.190 0.000 0.997 46 F CB 1.506 40.375 39.000 -0.218 0.000 1.271 46 F HN 0.036 nan 8.300 nan 0.000 0.488 47 D N 1.389 121.811 120.400 0.037 0.000 2.461 47 D HA 0.265 4.905 4.640 -0.000 0.000 0.240 47 D C 0.143 176.397 176.300 -0.077 0.000 1.094 47 D CA -0.341 53.630 54.000 -0.049 0.000 0.868 47 D CB 0.732 41.492 40.800 -0.067 0.000 1.062 47 D HN 0.407 nan 8.370 nan 0.000 0.530 48 L N 1.561 122.697 121.223 -0.145 0.000 2.610 48 L HA 0.160 4.500 4.340 -0.000 0.000 0.232 48 L C 0.491 177.161 176.870 -0.333 0.000 1.149 48 L CA -0.039 54.644 54.840 -0.261 0.000 0.872 48 L CB -0.601 41.260 42.059 -0.331 0.000 0.992 48 L HN 0.202 nan 8.230 nan 0.000 0.447 49 S N -1.255 114.307 115.700 -0.230 0.000 2.439 49 S HA 0.220 4.689 4.470 -0.000 0.000 0.282 49 S C -0.092 174.394 174.600 -0.190 0.000 1.170 49 S CA -0.536 57.526 58.200 -0.231 0.000 1.054 49 S CB 0.105 63.237 63.200 -0.113 0.000 0.956 49 S HN 0.242 nan 8.310 nan 0.000 0.490 50 H N 2.315 121.396 119.070 0.017 0.000 3.596 50 H HA 0.292 4.848 4.556 -0.000 0.000 0.231 50 H C 1.431 176.771 175.328 0.019 0.000 1.234 50 H CA 0.733 56.799 56.048 0.030 0.000 1.498 50 H CB -0.306 29.475 29.762 0.031 0.000 1.668 50 H HN 1.047 nan 8.280 nan 0.000 0.555 51 G N 0.643 109.511 108.800 0.113 0.000 3.758 51 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.206 51 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.206 51 G C 0.013 174.936 174.900 0.038 0.000 0.946 51 G CA -0.253 44.888 45.100 0.068 0.000 0.885 51 G HN 0.441 nan 8.290 nan 0.000 0.392 52 S N 1.469 117.172 115.700 0.004 0.000 4.241 52 S HA 0.140 4.610 4.470 -0.000 0.000 0.509 52 S C 1.622 176.214 174.600 -0.012 0.000 1.061 52 S CA 0.755 58.945 58.200 -0.018 0.000 1.008 52 S CB 0.739 63.911 63.200 -0.048 0.000 0.746 52 S HN 1.618 nan 8.310 nan 0.000 0.487 53 A N 2.740 125.535 122.820 -0.040 0.000 2.178 53 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 53 A C 2.147 179.684 177.584 -0.077 0.000 1.157 53 A CA 1.354 53.365 52.037 -0.043 0.000 0.689 53 A CB -0.317 18.659 19.000 -0.040 0.000 0.787 53 A HN 0.825 nan 8.150 nan 0.000 0.465 54 Q N -1.423 118.283 119.800 -0.157 0.000 2.250 54 Q HA 0.053 4.393 4.340 -0.000 0.000 0.200 54 Q C 1.845 177.740 176.000 -0.174 0.000 0.941 54 Q CA 0.904 56.502 55.803 -0.342 0.000 0.872 54 Q CB 0.117 28.449 28.738 -0.677 0.000 0.965 54 Q HN 0.430 nan 8.270 nan 0.000 0.480 55 V N 0.460 120.404 119.914 0.050 0.000 2.649 55 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 55 V C 1.991 178.207 176.094 0.204 0.000 1.054 55 V CA 1.427 63.899 62.300 0.287 0.000 1.073 55 V CB -0.006 31.938 31.823 0.201 0.000 0.699 55 V HN 0.190 nan 8.190 nan 0.000 0.463 56 K N 0.525 120.981 120.400 0.093 0.000 2.155 56 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 56 K C 1.991 178.651 176.600 0.100 0.000 1.052 56 K CA 1.413 57.758 56.287 0.097 0.000 0.948 56 K CB -0.518 32.017 32.500 0.058 0.000 0.728 56 K HN 0.420 nan 8.250 nan 0.000 0.448 57 G N -0.826 108.018 108.800 0.074 0.000 2.422 57 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 57 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 57 G C 1.339 176.372 174.900 0.222 0.000 1.140 57 G CA 1.100 46.260 45.100 0.100 0.000 0.775 57 G HN 0.521 nan 8.290 nan 0.000 0.545 58 H N 0.685 119.904 119.070 0.248 0.000 2.491 58 H HA 0.054 4.610 4.556 -0.000 0.000 0.290 58 H C 2.522 177.981 175.328 0.220 0.000 1.050 58 H CA 1.487 57.726 56.048 0.318 0.000 1.309 58 H CB -0.355 29.689 29.762 0.471 0.000 1.392 58 H HN 0.203 nan 8.280 nan 0.000 0.554 59 G N 0.395 109.259 108.800 0.106 0.000 2.422 59 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 59 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 59 G C 1.378 176.316 174.900 0.062 0.000 1.146 59 G CA 0.976 46.116 45.100 0.066 0.000 0.769 59 G HN 0.579 nan 8.290 nan 0.000 0.547 60 K N -0.099 120.343 120.400 0.070 0.000 2.335 60 K HA 0.293 4.613 4.320 -0.000 0.000 0.195 60 K C 2.099 178.746 176.600 0.080 0.000 1.058 60 K CA 0.244 56.569 56.287 0.063 0.000 0.988 60 K CB 0.115 32.643 32.500 0.046 0.000 0.880 60 K HN 0.132 nan 8.250 nan 0.000 0.513 61 K N 1.416 121.869 120.400 0.088 0.000 2.097 61 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 61 K C 1.810 178.457 176.600 0.079 0.000 1.050 61 K CA 0.854 57.208 56.287 0.112 0.000 0.938 61 K CB 0.212 32.804 32.500 0.154 0.000 0.718 61 K HN -0.020 nan 8.250 nan 0.000 0.442 62 V N 0.199 120.125 119.914 0.019 0.000 2.436 62 V HA -0.015 4.105 4.120 -0.000 0.000 0.240 62 V C 2.022 178.154 176.094 0.062 0.000 1.040 62 V CA 1.603 63.882 62.300 -0.035 0.000 1.052 62 V CB 0.235 31.958 31.823 -0.167 0.000 0.707 62 V HN 0.380 nan 8.190 nan 0.000 0.469 63 A N -0.602 122.282 122.820 0.107 0.000 2.167 63 A HA -0.134 4.186 4.320 -0.000 0.000 0.214 63 A C 1.756 179.458 177.584 0.196 0.000 1.151 63 A CA 1.306 53.468 52.037 0.209 0.000 0.735 63 A CB -0.467 18.706 19.000 0.288 0.000 0.802 63 A HN 0.529 nan 8.150 nan 0.000 0.467 64 D N 0.803 121.295 120.400 0.153 0.000 2.087 64 D HA -0.125 4.515 4.640 -0.000 0.000 0.192 64 D C 2.329 178.712 176.300 0.139 0.000 0.993 64 D CA 1.677 55.757 54.000 0.133 0.000 0.828 64 D CB -0.561 40.298 40.800 0.099 0.000 0.968 64 D HN 0.364 nan 8.370 nan 0.000 0.448 65 A N 0.699 123.589 122.820 0.117 0.000 1.873 65 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 65 A C 2.268 179.910 177.584 0.097 0.000 1.269 65 A CA 1.954 54.050 52.037 0.099 0.000 0.671 65 A CB -1.199 17.846 19.000 0.075 0.000 0.842 65 A HN 0.274 nan 8.150 nan 0.000 0.460 66 L N -1.137 120.147 121.223 0.101 0.000 2.201 66 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 66 L C 2.587 179.520 176.870 0.105 0.000 1.105 66 L CA 2.193 57.073 54.840 0.067 0.000 0.775 66 L CB -0.483 41.552 42.059 -0.040 0.000 0.913 66 L HN 0.440 nan 8.230 nan 0.000 0.440 67 T N -1.193 113.517 114.554 0.260 0.000 3.023 67 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 67 T C 1.707 176.498 174.700 0.152 0.000 1.093 67 T CA 0.749 63.017 62.100 0.281 0.000 1.129 67 T CB -0.216 69.036 68.868 0.641 0.000 0.899 67 T HN 0.305 nan 8.240 nan 0.000 0.491 68 N N 1.961 120.751 118.700 0.149 0.000 2.223 68 N HA -0.033 4.707 4.740 -0.000 0.000 0.185 68 N C 1.785 177.410 175.510 0.191 0.000 1.016 68 N CA 1.515 54.662 53.050 0.161 0.000 0.863 68 N CB -0.293 38.295 38.487 0.169 0.000 0.983 68 N HN 0.398 nan 8.380 nan 0.000 0.429 69 A N 0.042 122.947 122.820 0.141 0.000 1.930 69 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 69 A C 2.281 179.957 177.584 0.154 0.000 1.176 69 A CA 1.330 53.475 52.037 0.179 0.000 0.632 69 A CB -0.716 18.364 19.000 0.133 0.000 0.819 69 A HN 0.248 nan 8.150 nan 0.000 0.445 70 V N -1.322 118.569 119.914 -0.038 0.000 3.306 70 V HA 0.211 4.331 4.120 -0.000 0.000 0.264 70 V C 2.175 178.196 176.094 -0.121 0.000 1.149 70 V CA 1.534 63.696 62.300 -0.231 0.000 1.143 70 V CB -0.484 31.018 31.823 -0.534 0.000 0.767 70 V HN 0.489 nan 8.190 nan 0.000 0.476 71 A N -0.477 122.289 122.820 -0.091 0.000 2.070 71 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 71 A C 1.709 179.051 177.584 -0.404 0.000 1.159 71 A CA 1.646 53.516 52.037 -0.278 0.000 0.656 71 A CB -0.569 18.249 19.000 -0.303 0.000 0.800 71 A HN 0.810 nan 8.150 nan 0.000 0.453 72 H N -0.887 118.195 119.070 0.020 0.000 2.637 72 H HA 0.189 4.745 4.556 -0.000 0.000 0.245 72 H C 1.590 176.931 175.328 0.021 0.000 1.190 72 H CA 0.496 56.555 56.048 0.020 0.000 0.934 72 H CB -0.056 29.723 29.762 0.027 0.000 1.950 72 H HN 0.281 nan 8.280 nan 0.000 0.614 73 V N -0.973 118.992 119.914 0.085 0.000 2.353 73 V HA -0.378 3.742 4.120 -0.000 0.000 0.260 73 V C 1.890 178.034 176.094 0.082 0.000 1.091 73 V CA 2.155 64.503 62.300 0.079 0.000 1.088 73 V CB -0.260 31.539 31.823 -0.041 0.000 0.672 73 V HN 0.265 nan 8.190 nan 0.000 0.455 74 D N 1.029 121.471 120.400 0.070 0.000 2.303 74 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 74 D C 1.166 177.492 176.300 0.043 0.000 1.011 74 D CA 2.536 56.567 54.000 0.051 0.000 0.860 74 D CB -0.293 40.535 40.800 0.047 0.000 0.961 74 D HN 0.772 nan 8.370 nan 0.000 0.453 75 D N -1.629 118.802 120.400 0.052 0.000 2.429 75 D HA 0.210 4.850 4.640 -0.000 0.000 0.255 75 D C 0.800 177.116 176.300 0.027 0.000 1.257 75 D CA -0.191 53.823 54.000 0.023 0.000 0.890 75 D CB 0.238 41.039 40.800 0.002 0.000 1.267 75 D HN -0.208 nan 8.370 nan 0.000 0.521 76 M N 1.769 121.398 119.600 0.049 0.000 2.146 76 M HA -0.100 4.380 4.480 -0.000 0.000 0.256 76 M C -0.933 175.371 176.300 0.006 0.000 1.075 76 M CA 1.890 57.223 55.300 0.056 0.000 1.082 76 M CB -0.883 31.764 32.600 0.079 0.000 1.355 76 M HN 0.333 nan 8.290 nan 0.000 0.402 77 P HA -0.155 nan 4.420 nan 0.000 0.219 77 P C 0.693 177.971 177.300 -0.036 0.000 1.144 77 P CA 1.186 64.267 63.100 -0.031 0.000 0.806 77 P CB -0.289 31.393 31.700 -0.031 0.000 0.771 78 N N -0.789 117.882 118.700 -0.048 0.000 2.142 78 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 78 N C 1.635 177.099 175.510 -0.076 0.000 1.023 78 N CA 1.574 54.576 53.050 -0.080 0.000 0.852 78 N CB -0.739 37.667 38.487 -0.135 0.000 0.998 78 N HN 0.097 nan 8.380 nan 0.000 0.424 79 A N 1.745 124.527 122.820 -0.064 0.000 1.843 79 A HA 0.046 4.366 4.320 -0.000 0.000 0.213 79 A C 2.164 179.751 177.584 0.006 0.000 1.239 79 A CA 0.473 52.502 52.037 -0.015 0.000 0.606 79 A CB -0.805 18.213 19.000 0.031 0.000 0.903 79 A HN 0.083 nan 8.150 nan 0.000 0.455 80 L N 0.166 121.392 121.223 0.005 0.000 2.017 80 L HA -0.349 3.991 4.340 -0.000 0.000 0.234 80 L C 2.676 179.541 176.870 -0.008 0.000 1.097 80 L CA 2.521 57.354 54.840 -0.012 0.000 0.816 80 L CB -1.683 40.348 42.059 -0.047 0.000 0.914 80 L HN 0.627 nan 8.230 nan 0.000 0.444 81 S N -0.834 114.854 115.700 -0.020 0.000 2.557 81 S HA -0.418 4.052 4.470 -0.000 0.000 0.344 81 S C 1.842 176.443 174.600 0.001 0.000 1.291 81 S CA 3.093 61.283 58.200 -0.017 0.000 1.306 81 S CB -0.623 62.566 63.200 -0.018 0.000 1.335 81 S HN 0.599 nan 8.310 nan 0.000 0.466 82 A N 1.369 124.195 122.820 0.011 0.000 1.908 82 A HA -0.104 4.216 4.320 -0.000 0.000 0.211 82 A C 2.233 179.845 177.584 0.047 0.000 1.225 82 A CA 2.081 54.135 52.037 0.028 0.000 0.689 82 A CB -1.455 17.561 19.000 0.028 0.000 0.843 82 A HN 0.895 nan 8.150 nan 0.000 0.472 83 L N -0.253 121.018 121.223 0.081 0.000 2.189 83 L HA -0.177 4.163 4.340 -0.000 0.000 0.214 83 L C 2.602 179.595 176.870 0.205 0.000 1.097 83 L CA 2.129 57.063 54.840 0.156 0.000 0.764 83 L CB -0.309 41.865 42.059 0.191 0.000 0.900 83 L HN 0.437 nan 8.230 nan 0.000 0.436 84 S N -0.445 115.310 115.700 0.091 0.000 2.354 84 S HA -0.236 4.234 4.470 -0.000 0.000 0.219 84 S C 1.593 176.169 174.600 -0.040 0.000 1.035 84 S CA 1.746 59.958 58.200 0.020 0.000 1.037 84 S CB -0.349 62.834 63.200 -0.028 0.000 0.956 84 S HN 0.564 nan 8.310 nan 0.000 0.428 85 D N 0.420 120.771 120.400 -0.081 0.000 2.097 85 D HA -0.029 4.611 4.640 -0.000 0.000 0.195 85 D C 1.858 178.042 176.300 -0.192 0.000 0.989 85 D CA 0.483 54.355 54.000 -0.212 0.000 0.827 85 D CB -0.300 40.469 40.800 -0.051 0.000 0.966 85 D HN 0.092 nan 8.370 nan 0.000 0.456 86 L N 0.298 121.504 121.223 -0.029 0.000 1.937 86 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 86 L C 2.077 178.924 176.870 -0.039 0.000 1.077 86 L CA 1.972 56.809 54.840 -0.005 0.000 0.758 86 L CB -1.102 40.971 42.059 0.024 0.000 0.888 86 L HN 0.128 nan 8.230 nan 0.000 0.433 87 H N -0.690 118.400 119.070 0.034 0.000 2.353 87 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 87 H C 2.069 177.363 175.328 -0.057 0.000 1.103 87 H CA 1.698 57.805 56.048 0.098 0.000 1.293 87 H CB -0.514 29.459 29.762 0.351 0.000 1.372 87 H HN 0.505 nan 8.280 nan 0.000 0.501 88 A N 0.187 122.957 122.820 -0.083 0.000 1.933 88 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 88 A C 1.378 178.728 177.584 -0.390 0.000 1.175 88 A CA 1.959 53.697 52.037 -0.498 0.000 0.628 88 A CB -0.174 18.665 19.000 -0.268 0.000 0.814 88 A HN 0.518 nan 8.150 nan 0.000 0.444 89 H N -2.294 116.700 119.070 -0.126 0.000 3.058 89 H HA 0.243 4.799 4.556 -0.000 0.000 0.258 89 H C 1.581 176.853 175.328 -0.094 0.000 1.015 89 H CA 0.861 56.842 56.048 -0.112 0.000 1.210 89 H CB 0.169 29.891 29.762 -0.067 0.000 1.481 89 H HN 0.574 nan 8.280 nan 0.000 0.492 90 K N 1.075 121.477 120.400 0.004 0.000 2.786 90 K HA 0.096 4.416 4.320 -0.000 0.000 0.224 90 K C 1.676 178.222 176.600 -0.089 0.000 1.089 90 K CA 0.148 56.416 56.287 -0.031 0.000 1.162 90 K CB 0.045 32.526 32.500 -0.031 0.000 1.585 90 K HN -0.085 nan 8.250 nan 0.000 0.466 91 L N 1.145 122.277 121.223 -0.151 0.000 2.026 91 L HA -0.261 4.079 4.340 -0.000 0.000 0.231 91 L C 0.384 177.202 176.870 -0.086 0.000 1.095 91 L CA 1.922 56.653 54.840 -0.181 0.000 0.810 91 L CB -1.059 40.759 42.059 -0.402 0.000 0.909 91 L HN 0.438 nan 8.230 nan 0.000 0.444 92 R N -0.536 119.925 120.500 -0.065 0.000 2.873 92 R HA -0.093 4.247 4.340 -0.000 0.000 0.281 92 R C -1.262 175.111 176.300 0.121 0.000 0.933 92 R CA 0.306 56.358 56.100 -0.080 0.000 0.712 92 R CB -1.946 28.297 30.300 -0.094 0.000 1.780 92 R HN 0.285 nan 8.270 nan 0.000 0.488 93 V N -0.609 119.471 119.914 0.276 0.000 2.435 93 V HA 0.267 4.387 4.120 -0.000 0.000 0.290 93 V C 0.853 177.239 176.094 0.487 0.000 1.030 93 V CA -0.925 61.471 62.300 0.160 0.000 0.881 93 V CB 1.926 33.455 31.823 -0.490 0.000 0.983 93 V HN 0.272 nan 8.190 nan 0.000 0.445 94 D N 6.144 126.744 120.400 0.332 0.000 2.450 94 D HA 0.092 4.732 4.640 -0.000 0.000 0.247 94 D C -1.518 174.964 176.300 0.303 0.000 1.162 94 D CA -1.073 53.127 54.000 0.333 0.000 0.879 94 D CB 1.957 42.911 40.800 0.256 0.000 1.163 94 D HN 0.370 nan 8.370 nan 0.000 0.472 95 P HA -0.107 nan 4.420 nan 0.000 0.240 95 P C 1.486 178.929 177.300 0.239 0.000 1.186 95 P CA 0.152 63.601 63.100 0.581 0.000 0.755 95 P CB 0.245 31.916 31.700 -0.049 0.000 0.870 96 V N 0.619 120.599 119.914 0.110 0.000 2.392 96 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 96 V C 1.686 177.754 176.094 -0.042 0.000 1.059 96 V CA 2.305 64.619 62.300 0.022 0.000 1.051 96 V CB -1.030 30.804 31.823 0.019 0.000 0.658 96 V HN 0.217 nan 8.190 nan 0.000 0.455 97 N N -0.977 117.666 118.700 -0.095 0.000 2.416 97 N HA -0.005 4.735 4.740 -0.000 0.000 0.177 97 N C 1.462 176.837 175.510 -0.223 0.000 1.036 97 N CA 0.705 53.634 53.050 -0.202 0.000 0.901 97 N CB -0.290 38.061 38.487 -0.226 0.000 0.976 97 N HN 0.409 nan 8.380 nan 0.000 0.444 98 F N 1.839 121.715 119.950 -0.122 0.000 2.120 98 F HA -0.186 4.341 4.527 0.000 0.000 0.300 98 F C 2.274 178.001 175.800 -0.122 0.000 1.095 98 F CA 1.176 59.092 58.000 -0.140 0.000 1.249 98 F CB -0.286 38.604 39.000 -0.183 0.000 0.995 98 F HN 0.072 nan 8.300 nan 0.000 0.480 99 K N 0.539 120.946 120.400 0.011 0.000 2.442 99 K HA -0.101 4.219 4.320 -0.000 0.000 0.198 99 K C 1.478 178.035 176.600 -0.071 0.000 1.042 99 K CA 1.036 57.302 56.287 -0.036 0.000 0.958 99 K CB -0.192 32.278 32.500 -0.049 0.000 0.766 99 K HN 0.360 nan 8.250 nan 0.000 0.474 100 L N 0.545 121.690 121.223 -0.130 0.000 2.463 100 L HA 0.054 4.394 4.340 -0.000 0.000 0.219 100 L C 2.133 179.008 176.870 0.008 0.000 1.088 100 L CA -0.068 54.681 54.840 -0.152 0.000 0.849 100 L CB -0.031 41.772 42.059 -0.426 0.000 1.012 100 L HN 0.155 nan 8.230 nan 0.000 0.468 101 L N -0.584 120.627 121.223 -0.020 0.000 2.072 101 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 101 L C 2.709 179.598 176.870 0.032 0.000 1.079 101 L CA 1.733 56.571 54.840 -0.002 0.000 0.752 101 L CB -0.270 41.754 42.059 -0.058 0.000 0.906 101 L HN 0.262 nan 8.230 nan 0.000 0.436 102 S N -1.703 114.011 115.700 0.024 0.000 2.419 102 S HA -0.304 4.166 4.470 -0.000 0.000 0.235 102 S C 2.147 176.792 174.600 0.076 0.000 1.019 102 S CA 1.498 59.712 58.200 0.023 0.000 0.982 102 S CB -0.840 62.358 63.200 -0.004 0.000 0.789 102 S HN 0.767 nan 8.310 nan 0.000 0.490 103 H N -0.979 118.104 119.070 0.023 0.000 2.451 103 H HA 0.120 4.676 4.556 -0.000 0.000 0.294 103 H C 1.867 177.245 175.328 0.082 0.000 1.028 103 H CA 1.118 57.204 56.048 0.064 0.000 1.349 103 H CB -0.138 29.688 29.762 0.106 0.000 1.444 103 H HN 0.518 nan 8.280 nan 0.000 0.538 104 C N 0.798 120.193 119.300 0.159 0.000 2.432 104 C HA -0.075 4.385 4.460 -0.000 0.000 0.280 104 C C 2.730 177.716 174.990 -0.007 0.000 1.353 104 C CA 0.098 59.161 59.018 0.076 0.000 1.766 104 C CB -0.954 26.858 27.740 0.121 0.000 1.924 104 C HN 0.433 nan 8.230 nan 0.000 0.509 105 L N 0.072 121.300 121.223 0.008 0.000 1.976 105 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 105 L C 2.325 179.200 176.870 0.009 0.000 1.071 105 L CA 1.634 56.494 54.840 0.033 0.000 0.746 105 L CB -1.211 40.880 42.059 0.055 0.000 0.890 105 L HN 0.208 nan 8.230 nan 0.000 0.432 106 L N -1.038 120.164 121.223 -0.035 0.000 2.021 106 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 106 L C 2.455 179.228 176.870 -0.163 0.000 1.074 106 L CA 2.170 56.984 54.840 -0.043 0.000 0.760 106 L CB -0.498 41.526 42.059 -0.058 0.000 0.889 106 L HN 0.281 nan 8.230 nan 0.000 0.433 107 V N -3.651 116.107 119.914 -0.260 0.000 2.261 107 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 107 V C 2.325 178.266 176.094 -0.255 0.000 1.047 107 V CA 2.243 64.368 62.300 -0.292 0.000 1.015 107 V CB -2.023 29.635 31.823 -0.274 0.000 0.642 107 V HN 0.565 nan 8.190 nan 0.000 0.446 108 T N 0.823 115.263 114.554 -0.190 0.000 2.684 108 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 108 T C 1.907 176.475 174.700 -0.219 0.000 1.036 108 T CA 2.115 64.128 62.100 -0.144 0.000 1.148 108 T CB -0.476 68.372 68.868 -0.033 0.000 0.863 108 T HN 0.307 nan 8.240 nan 0.000 0.436 109 L N 0.912 122.035 121.223 -0.166 0.000 2.127 109 L HA 0.414 4.754 4.340 -0.000 0.000 0.203 109 L C 2.728 179.434 176.870 -0.273 0.000 1.080 109 L CA 1.283 56.056 54.840 -0.112 0.000 0.768 109 L CB -1.031 41.070 42.059 0.070 0.000 0.924 109 L HN 0.275 nan 8.230 nan 0.000 0.444 110 A N -0.681 121.858 122.820 -0.469 0.000 2.019 110 A HA 0.072 4.392 4.320 -0.000 0.000 0.219 110 A C 1.812 179.016 177.584 -0.632 0.000 1.164 110 A CA 1.211 52.718 52.037 -0.884 0.000 0.644 110 A CB -0.771 17.433 19.000 -1.327 0.000 0.805 110 A HN 0.373 nan 8.150 nan 0.000 0.449 111 A N -1.773 120.724 122.820 -0.538 0.000 3.012 111 A HA 0.474 4.794 4.320 -0.000 0.000 0.295 111 A C 0.751 177.771 177.584 -0.940 0.000 1.338 111 A CA -0.143 51.553 52.037 -0.568 0.000 0.981 111 A CB -0.374 18.306 19.000 -0.533 0.000 1.091 111 A HN 0.490 nan 8.150 nan 0.000 0.602 112 H N -1.846 117.044 119.070 -0.300 0.000 3.881 112 H HA 0.240 4.796 4.556 -0.000 0.000 0.256 112 H C -1.002 174.226 175.328 -0.167 0.000 1.069 112 H CA 0.220 56.093 56.048 -0.292 0.000 1.145 112 H CB 0.822 30.227 29.762 -0.594 0.000 1.445 112 H HN 0.327 nan 8.280 nan 0.000 0.700 113 L N 3.816 125.016 121.223 -0.039 0.000 2.480 113 L HA 0.276 4.616 4.340 -0.000 0.000 0.253 113 L C -1.660 175.238 176.870 0.047 0.000 1.324 113 L CA -1.234 53.638 54.840 0.053 0.000 0.916 113 L CB 1.910 44.032 42.059 0.104 0.000 1.160 113 L HN -0.082 nan 8.230 nan 0.000 0.503 114 P HA -0.115 nan 4.420 nan 0.000 0.210 114 P C 0.304 177.667 177.300 0.105 0.000 1.189 114 P CA 1.069 64.168 63.100 -0.001 0.000 0.920 114 P CB 0.622 32.318 31.700 -0.007 0.000 0.782 115 A N -0.455 122.415 122.820 0.084 0.000 3.159 115 A HA 0.306 4.626 4.320 -0.000 0.000 0.330 115 A C 0.799 178.441 177.584 0.096 0.000 1.032 115 A CA -0.475 51.626 52.037 0.106 0.000 0.841 115 A CB 0.345 19.396 19.000 0.085 0.000 1.093 115 A HN 0.019 nan 8.150 nan 0.000 0.478 116 E N -0.137 120.144 120.200 0.135 0.000 2.399 116 E HA 0.069 4.419 4.350 -0.000 0.000 0.206 116 E C 0.112 176.780 176.600 0.114 0.000 0.812 116 E CA 0.147 56.621 56.400 0.122 0.000 1.138 116 E CB -0.080 29.700 29.700 0.134 0.000 1.140 116 E HN 0.570 nan 8.360 nan 0.000 0.536 117 F N 3.561 123.528 119.950 0.028 0.000 2.743 117 F HA 0.076 4.603 4.527 0.000 0.000 0.298 117 F C 0.489 176.320 175.800 0.052 0.000 1.287 117 F CA 0.385 58.399 58.000 0.023 0.000 1.436 117 F CB -0.567 38.414 39.000 -0.031 0.000 1.099 117 F HN -0.272 nan 8.300 nan 0.000 0.516 118 T N 3.636 118.085 114.554 -0.174 0.000 2.891 118 T HA -0.064 4.286 4.350 -0.000 0.000 0.296 118 T C -1.010 173.613 174.700 -0.130 0.000 1.025 118 T CA -0.776 61.267 62.100 -0.094 0.000 1.149 118 T CB 0.777 69.606 68.868 -0.065 0.000 1.007 118 T HN 0.163 nan 8.240 nan 0.000 0.528 119 P HA -0.257 nan 4.420 nan 0.000 0.218 119 P C 1.349 178.576 177.300 -0.122 0.000 1.154 119 P CA 1.731 64.814 63.100 -0.029 0.000 0.872 119 P CB -0.066 31.621 31.700 -0.022 0.000 0.790 120 A N -0.507 122.252 122.820 -0.102 0.000 1.917 120 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 120 A C 2.464 179.982 177.584 -0.110 0.000 1.182 120 A CA 2.519 54.500 52.037 -0.093 0.000 0.633 120 A CB -1.655 17.311 19.000 -0.058 0.000 0.819 120 A HN 0.134 nan 8.150 nan 0.000 0.448 121 V N -0.687 119.139 119.914 -0.147 0.000 2.407 121 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 121 V C 2.389 178.406 176.094 -0.128 0.000 1.041 121 V CA 1.991 64.207 62.300 -0.140 0.000 1.040 121 V CB -1.150 30.545 31.823 -0.213 0.000 0.671 121 V HN 0.861 nan 8.190 nan 0.000 0.455 122 H N 0.740 119.532 119.070 -0.464 0.000 2.319 122 H HA -0.192 4.364 4.556 -0.000 0.000 0.299 122 H C 2.220 177.446 175.328 -0.170 0.000 1.092 122 H CA 1.609 57.336 56.048 -0.535 0.000 1.302 122 H CB 0.137 29.363 29.762 -0.895 0.000 1.373 122 H HN 0.409 nan 8.280 nan 0.000 0.497 123 A N 0.400 123.140 122.820 -0.133 0.000 1.929 123 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 123 A C 2.613 180.182 177.584 -0.024 0.000 1.176 123 A CA 1.417 53.387 52.037 -0.111 0.000 0.628 123 A CB -0.572 18.351 19.000 -0.129 0.000 0.816 123 A HN 0.656 nan 8.150 nan 0.000 0.444 124 S N 0.655 116.337 115.700 -0.029 0.000 2.368 124 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 124 S C 1.782 176.420 174.600 0.063 0.000 1.029 124 S CA 1.425 59.627 58.200 0.003 0.000 0.988 124 S CB -0.760 62.422 63.200 -0.030 0.000 0.838 124 S HN 0.478 nan 8.310 nan 0.000 0.462 125 L N 1.295 122.564 121.223 0.076 0.000 2.156 125 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 125 L C 2.425 179.401 176.870 0.177 0.000 1.095 125 L CA 1.112 56.054 54.840 0.170 0.000 0.770 125 L CB -0.932 41.245 42.059 0.197 0.000 0.914 125 L HN 0.162 nan 8.230 nan 0.000 0.439 126 D N 1.249 121.750 120.400 0.169 0.000 2.137 126 D HA -0.232 4.408 4.640 -0.000 0.000 0.189 126 D C 2.135 178.497 176.300 0.103 0.000 0.998 126 D CA 1.645 55.733 54.000 0.147 0.000 0.839 126 D CB 0.042 40.910 40.800 0.113 0.000 0.962 126 D HN 0.073 nan 8.370 nan 0.000 0.446 127 K N -0.809 119.640 120.400 0.083 0.000 2.160 127 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 127 K C 1.935 178.606 176.600 0.117 0.000 1.047 127 K CA 0.701 57.029 56.287 0.070 0.000 0.930 127 K CB -0.367 32.166 32.500 0.054 0.000 0.720 127 K HN 0.136 nan 8.250 nan 0.000 0.450 128 F N 1.488 121.414 119.950 -0.039 0.000 2.025 128 F HA -0.235 4.292 4.527 -0.000 0.000 0.297 128 F C 1.563 177.319 175.800 -0.074 0.000 1.132 128 F CA 1.575 59.536 58.000 -0.065 0.000 1.191 128 F CB -0.734 38.207 39.000 -0.099 0.000 0.963 128 F HN -0.068 nan 8.300 nan 0.000 0.481 129 L N -0.288 120.718 121.223 -0.363 0.000 2.265 129 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 129 L C 2.536 179.257 176.870 -0.248 0.000 1.117 129 L CA 1.161 55.772 54.840 -0.382 0.000 0.782 129 L CB -1.139 40.868 42.059 -0.088 0.000 0.914 129 L HN 0.324 nan 8.230 nan 0.000 0.441 130 A N -0.852 121.874 122.820 -0.158 0.000 1.975 130 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 130 A C 2.441 179.927 177.584 -0.162 0.000 1.170 130 A CA 1.226 53.189 52.037 -0.123 0.000 0.656 130 A CB -0.142 18.816 19.000 -0.069 0.000 0.821 130 A HN 0.385 nan 8.150 nan 0.000 0.449 131 S N 0.030 115.630 115.700 -0.168 0.000 2.329 131 S HA -0.096 4.374 4.470 -0.000 0.000 0.215 131 S C 1.844 176.286 174.600 -0.263 0.000 1.031 131 S CA 1.414 59.526 58.200 -0.146 0.000 0.985 131 S CB -0.764 62.414 63.200 -0.036 0.000 0.917 131 S HN 0.267 nan 8.310 nan 0.000 0.441 132 V N 2.200 121.844 119.914 -0.449 0.000 2.358 132 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 132 V C 2.500 178.404 176.094 -0.316 0.000 1.047 132 V CA 1.824 63.856 62.300 -0.447 0.000 1.035 132 V CB -0.982 30.458 31.823 -0.639 0.000 0.658 132 V HN 0.427 nan 8.190 nan 0.000 0.452 133 S N -0.710 114.820 115.700 -0.284 0.000 2.399 133 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 133 S C 2.092 176.488 174.600 -0.340 0.000 1.022 133 S CA 1.751 59.788 58.200 -0.273 0.000 0.983 133 S CB -0.372 62.740 63.200 -0.147 0.000 0.803 133 S HN 0.631 nan 8.310 nan 0.000 0.480 134 T N 2.004 116.406 114.554 -0.253 0.000 2.788 134 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 134 T C 1.850 176.406 174.700 -0.241 0.000 1.044 134 T CA 1.134 63.096 62.100 -0.230 0.000 1.139 134 T CB -0.300 68.476 68.868 -0.154 0.000 0.867 134 T HN 0.175 nan 8.240 nan 0.000 0.454 135 V N 1.080 120.863 119.914 -0.219 0.000 2.237 135 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 135 V C 2.430 178.392 176.094 -0.220 0.000 1.046 135 V CA 1.612 63.804 62.300 -0.180 0.000 1.007 135 V CB -0.560 31.171 31.823 -0.153 0.000 0.638 135 V HN 0.389 nan 8.190 nan 0.000 0.445 136 L N -0.317 120.714 121.223 -0.320 0.000 2.362 136 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 136 L C 2.258 178.864 176.870 -0.439 0.000 1.134 136 L CA 1.484 56.117 54.840 -0.344 0.000 0.807 136 L CB -0.548 41.241 42.059 -0.449 0.000 0.927 136 L HN 0.316 nan 8.230 nan 0.000 0.447 137 T N -2.104 112.056 114.554 -0.658 0.000 3.081 137 T HA -0.005 4.345 4.350 -0.000 0.000 0.250 137 T C 1.844 176.310 174.700 -0.390 0.000 1.100 137 T CA 0.510 62.084 62.100 -0.877 0.000 1.038 137 T CB 0.107 68.425 68.868 -0.917 0.000 0.962 137 T HN 0.212 nan 8.240 nan 0.000 0.516 138 S N 1.636 117.205 115.700 -0.218 0.000 2.547 138 S HA 0.007 4.477 4.470 -0.000 0.000 0.235 138 S C 1.245 175.849 174.600 0.006 0.000 0.980 138 S CA 0.804 58.947 58.200 -0.095 0.000 0.941 138 S CB -0.049 63.102 63.200 -0.081 0.000 0.763 138 S HN 0.428 nan 8.310 nan 0.000 0.532 139 K N -0.467 119.992 120.400 0.098 0.000 2.646 139 K HA 0.347 4.667 4.320 -0.000 0.000 0.206 139 K C 0.144 176.859 176.600 0.193 0.000 1.069 139 K CA -0.124 56.230 56.287 0.112 0.000 1.067 139 K CB 0.178 32.708 32.500 0.049 0.000 0.807 139 K HN 0.273 nan 8.250 nan 0.000 0.482 140 Y N 0.976 121.270 120.300 -0.010 0.000 2.176 140 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 140 Y C 0.704 176.624 175.900 0.034 0.000 1.122 140 Y CA 0.564 58.676 58.100 0.020 0.000 1.128 140 Y CB 0.450 38.906 38.460 -0.007 0.000 1.005 140 Y HN -0.041 nan 8.280 nan 0.000 0.509 141 R N 0.000 120.591 120.500 0.152 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.158 56.100 0.097 0.000 0.921 141 R CB 0.000 30.353 30.300 0.088 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535