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 1yeu_1_A 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 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 2 L N 2.887 124.119 121.223 0.015 0.000 2.270 2 L HA 0.482 4.821 4.340 -0.002 0.000 0.286 2 L C 0.923 177.802 176.870 0.015 0.000 1.059 2 L CA 0.065 54.921 54.840 0.027 0.000 0.839 2 L CB 1.468 43.560 42.059 0.056 0.000 1.221 2 L HN 1.037 nan 8.230 nan 0.000 0.431 3 S N 3.945 119.649 115.700 0.008 0.000 2.608 3 S HA 0.278 4.747 4.470 -0.002 0.000 0.261 3 S C -1.734 172.866 174.600 0.001 0.000 1.314 3 S CA -0.979 57.223 58.200 0.002 0.000 0.992 3 S CB 1.117 64.316 63.200 -0.002 0.000 0.935 3 S HN 0.345 nan 8.310 nan 0.000 0.564 4 P HA -0.085 nan 4.420 nan 0.000 0.214 4 P C 1.714 179.010 177.300 -0.007 0.000 1.163 4 P CA 2.218 65.316 63.100 -0.003 0.000 0.889 4 P CB -0.372 31.326 31.700 -0.003 0.000 0.790 5 A N -0.140 122.675 122.820 -0.007 0.000 1.883 5 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 5 A C 2.079 179.655 177.584 -0.014 0.000 1.186 5 A CA 2.280 54.311 52.037 -0.010 0.000 0.624 5 A CB -1.605 17.390 19.000 -0.010 0.000 0.822 5 A HN 0.109 nan 8.150 nan 0.000 0.444 6 D N -0.295 120.098 120.400 -0.011 0.000 2.133 6 D HA -0.158 4.480 4.640 -0.002 0.000 0.195 6 D C 1.939 178.224 176.300 -0.025 0.000 0.997 6 D CA 1.613 55.606 54.000 -0.012 0.000 0.840 6 D CB -0.254 40.548 40.800 0.004 0.000 0.947 6 D HN 0.535 nan 8.370 nan 0.000 0.452 7 K N -0.172 120.215 120.400 -0.022 0.000 2.097 7 K HA -0.048 4.271 4.320 -0.002 0.000 0.205 7 K C 2.199 178.770 176.600 -0.049 0.000 1.050 7 K CA 1.087 57.350 56.287 -0.040 0.000 0.938 7 K CB -0.084 32.404 32.500 -0.020 0.000 0.718 7 K HN 0.035 nan 8.250 nan 0.000 0.442 8 T N 1.068 115.605 114.554 -0.030 0.000 2.708 8 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 8 T C 1.489 176.174 174.700 -0.025 0.000 1.037 8 T CA 1.538 63.624 62.100 -0.023 0.000 1.146 8 T CB -0.344 68.516 68.868 -0.014 0.000 0.865 8 T HN 0.332 nan 8.240 nan 0.000 0.435 9 N N 0.307 118.991 118.700 -0.027 0.000 2.120 9 N HA -0.086 4.653 4.740 -0.002 0.000 0.188 9 N C 1.862 177.353 175.510 -0.030 0.000 1.024 9 N CA 0.927 53.964 53.050 -0.022 0.000 0.852 9 N CB -0.173 38.300 38.487 -0.024 0.000 1.003 9 N HN 0.111 nan 8.380 nan 0.000 0.424 10 V N 1.742 121.606 119.914 -0.082 0.000 2.358 10 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 10 V C 2.052 178.085 176.094 -0.101 0.000 1.047 10 V CA 1.545 63.748 62.300 -0.162 0.000 1.035 10 V CB -0.389 31.186 31.823 -0.415 0.000 0.658 10 V HN 0.281 nan 8.190 nan 0.000 0.452 11 K N 0.367 120.718 120.400 -0.083 0.000 2.063 11 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 11 K C 2.275 178.895 176.600 0.033 0.000 1.048 11 K CA 1.617 57.891 56.287 -0.021 0.000 0.928 11 K CB -0.412 32.071 32.500 -0.029 0.000 0.713 11 K HN 0.489 nan 8.250 nan 0.000 0.442 12 A N 1.447 124.280 122.820 0.022 0.000 1.929 12 A HA -0.026 4.293 4.320 -0.002 0.000 0.216 12 A C 2.370 179.992 177.584 0.063 0.000 1.176 12 A CA 1.582 53.640 52.037 0.035 0.000 0.628 12 A CB -0.493 18.521 19.000 0.022 0.000 0.816 12 A HN 0.319 nan 8.150 nan 0.000 0.444 13 A N -1.379 121.492 122.820 0.086 0.000 1.873 13 A HA -0.166 4.153 4.320 -0.002 0.000 0.215 13 A C 2.167 179.855 177.584 0.174 0.000 1.186 13 A CA 1.273 53.390 52.037 0.134 0.000 0.616 13 A CB -0.916 18.183 19.000 0.165 0.000 0.823 13 A HN 0.805 nan 8.150 nan 0.000 0.442 14 W N 0.702 121.994 121.300 -0.015 0.000 2.388 14 W HA -0.129 4.531 4.660 -0.001 0.000 0.294 14 W C 2.193 178.713 176.519 0.001 0.000 1.212 14 W CA 1.293 58.635 57.345 -0.005 0.000 1.271 14 W CB -0.398 29.027 29.460 -0.057 0.000 1.126 14 W HN 0.428 nan 8.180 nan 0.000 0.535 15 G N 1.137 110.005 108.800 0.113 0.000 2.574 15 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.220 15 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.220 15 G C 1.535 176.411 174.900 -0.040 0.000 1.173 15 G CA 1.124 46.238 45.100 0.023 0.000 0.772 15 G HN 0.106 nan 8.290 nan 0.000 0.585 16 K N 0.180 120.570 120.400 -0.016 0.000 2.432 16 K HA 0.147 4.465 4.320 -0.002 0.000 0.196 16 K C 2.518 179.088 176.600 -0.049 0.000 1.038 16 K CA 0.162 56.441 56.287 -0.013 0.000 0.986 16 K CB -0.034 32.486 32.500 0.033 0.000 0.782 16 K HN 0.318 nan 8.250 nan 0.000 0.485 17 V N 0.608 120.425 119.914 -0.161 0.000 2.270 17 V HA -0.161 3.958 4.120 -0.002 0.000 0.245 17 V C 1.756 177.649 176.094 -0.335 0.000 1.043 17 V CA 1.951 64.079 62.300 -0.287 0.000 1.014 17 V CB -0.934 30.445 31.823 -0.741 0.000 0.645 17 V HN 0.614 nan 8.190 nan 0.000 0.447 18 G N -0.011 108.567 108.800 -0.370 0.000 2.561 18 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.289 18 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.289 18 G C 1.041 175.753 174.900 -0.313 0.000 1.169 18 G CA 0.551 45.485 45.100 -0.277 0.000 0.980 18 G HN 1.206 nan 8.290 nan 0.000 0.550 19 A N -1.336 121.295 122.820 -0.315 0.000 2.169 19 A HA 0.262 4.581 4.320 -0.002 0.000 0.212 19 A C 1.720 179.071 177.584 -0.388 0.000 1.153 19 A CA 1.774 53.618 52.037 -0.321 0.000 0.756 19 A CB -0.359 18.449 19.000 -0.320 0.000 0.813 19 A HN 0.698 nan 8.150 nan 0.000 0.471 20 H N -0.521 118.297 119.070 -0.420 0.000 2.547 20 H HA 0.273 4.828 4.556 -0.002 0.000 0.266 20 H C 2.181 176.953 175.328 -0.927 0.000 0.988 20 H CA 0.490 56.150 56.048 -0.647 0.000 1.147 20 H CB -0.137 29.155 29.762 -0.782 0.000 1.365 20 H HN 0.542 nan 8.280 nan 0.000 0.589 21 A N 0.517 123.001 122.820 -0.560 0.000 1.877 21 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 21 A C 2.782 180.261 177.584 -0.176 0.000 1.186 21 A CA 1.574 53.341 52.037 -0.450 0.000 0.620 21 A CB -1.030 17.769 19.000 -0.334 0.000 0.822 21 A HN 0.448 nan 8.150 nan 0.000 0.443 22 G N -0.437 108.293 108.800 -0.117 0.000 2.459 22 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.217 22 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.217 22 G C 1.422 176.311 174.900 -0.018 0.000 1.183 22 G CA 1.058 46.140 45.100 -0.029 0.000 0.776 22 G HN 0.658 nan 8.290 nan 0.000 0.552 23 E N -0.430 119.732 120.200 -0.065 0.000 2.085 23 E HA -0.160 4.189 4.350 -0.002 0.000 0.194 23 E C 2.320 178.972 176.600 0.087 0.000 0.994 23 E CA 1.064 57.460 56.400 -0.006 0.000 0.801 23 E CB -0.217 29.474 29.700 -0.015 0.000 0.743 23 E HN 0.514 nan 8.360 nan 0.000 0.453 24 Y N 0.304 120.522 120.300 -0.137 0.000 2.181 24 Y HA -0.081 4.468 4.550 -0.002 0.000 0.288 24 Y C 2.610 178.481 175.900 -0.049 0.000 1.146 24 Y CA 1.044 59.046 58.100 -0.162 0.000 1.164 24 Y CB -1.337 37.005 38.460 -0.197 0.000 0.982 24 Y HN 0.074 nan 8.280 nan 0.000 0.515 25 G N -0.307 108.598 108.800 0.175 0.000 2.440 25 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.218 25 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.218 25 G C 1.972 176.916 174.900 0.073 0.000 1.154 25 G CA 1.333 46.510 45.100 0.127 0.000 0.767 25 G HN 0.471 nan 8.290 nan 0.000 0.552 26 A N 0.723 123.587 122.820 0.074 0.000 1.877 26 A HA -0.046 4.272 4.320 -0.002 0.000 0.216 26 A C 2.165 179.784 177.584 0.059 0.000 1.186 26 A CA 2.015 54.095 52.037 0.071 0.000 0.620 26 A CB -0.513 18.529 19.000 0.071 0.000 0.822 26 A HN 0.479 nan 8.150 nan 0.000 0.443 27 E N -0.183 120.052 120.200 0.058 0.000 2.153 27 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 27 E C 2.021 178.618 176.600 -0.006 0.000 0.988 27 E CA 0.922 57.344 56.400 0.038 0.000 0.811 27 E CB -0.224 29.493 29.700 0.027 0.000 0.746 27 E HN 0.550 nan 8.360 nan 0.000 0.466 28 A N 0.834 123.647 122.820 -0.012 0.000 1.898 28 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 28 A C 2.140 179.654 177.584 -0.116 0.000 1.181 28 A CA 0.875 52.885 52.037 -0.045 0.000 0.620 28 A CB -0.499 18.497 19.000 -0.007 0.000 0.819 28 A HN 0.293 nan 8.150 nan 0.000 0.442 29 L N -0.843 120.293 121.223 -0.145 0.000 2.093 29 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 29 L C 2.627 179.246 176.870 -0.419 0.000 1.085 29 L CA 1.700 56.311 54.840 -0.381 0.000 0.755 29 L CB -0.416 41.498 42.059 -0.242 0.000 0.904 29 L HN 0.577 nan 8.230 nan 0.000 0.435 30 E N 0.485 120.630 120.200 -0.091 0.000 2.072 30 E HA -0.209 4.139 4.350 -0.002 0.000 0.191 30 E C 2.354 178.944 176.600 -0.016 0.000 0.985 30 E CA 0.885 57.310 56.400 0.042 0.000 0.801 30 E CB 0.124 29.892 29.700 0.113 0.000 0.750 30 E HN 0.364 nan 8.360 nan 0.000 0.452 31 R N 0.077 120.545 120.500 -0.053 0.000 2.105 31 R HA -0.165 4.174 4.340 -0.002 0.000 0.239 31 R C 2.511 178.781 176.300 -0.050 0.000 1.135 31 R CA 1.799 57.866 56.100 -0.055 0.000 0.967 31 R CB -0.355 29.908 30.300 -0.060 0.000 0.861 31 R HN 0.353 nan 8.270 nan 0.000 0.442 32 M N -0.018 119.525 119.600 -0.096 0.000 2.123 32 M HA -0.122 4.357 4.480 -0.002 0.000 0.263 32 M C 1.412 177.720 176.300 0.013 0.000 1.069 32 M CA 1.698 56.991 55.300 -0.012 0.000 1.133 32 M CB -0.017 32.475 32.600 -0.181 0.000 1.356 32 M HN -0.021 nan 8.290 nan 0.000 0.415 33 F N 0.850 120.826 119.950 0.045 0.000 2.161 33 F HA -0.184 4.342 4.527 -0.002 0.000 0.300 33 F C 2.103 177.909 175.800 0.011 0.000 1.089 33 F CA 1.293 59.308 58.000 0.024 0.000 1.282 33 F CB -1.069 37.918 39.000 -0.021 0.000 1.010 33 F HN 0.178 nan 8.300 nan 0.000 0.485 34 L N -1.516 119.788 121.223 0.134 0.000 2.102 34 L HA -0.107 4.232 4.340 -0.002 0.000 0.202 34 L C 2.370 179.189 176.870 -0.086 0.000 1.076 34 L CA 0.973 55.828 54.840 0.026 0.000 0.761 34 L CB -0.606 41.447 42.059 -0.011 0.000 0.921 34 L HN -0.039 nan 8.230 nan 0.000 0.444 35 S N -0.687 114.886 115.700 -0.212 0.000 2.428 35 S HA 0.026 4.495 4.470 -0.002 0.000 0.230 35 S C 0.152 174.296 174.600 -0.760 0.000 1.014 35 S CA 0.812 58.677 58.200 -0.557 0.000 0.957 35 S CB 0.037 62.708 63.200 -0.880 0.000 0.784 35 S HN 0.174 nan 8.310 nan 0.000 0.499 36 F N 0.491 120.484 119.950 0.070 0.000 2.710 36 F HA 0.389 4.915 4.527 -0.001 0.000 0.345 36 F C -2.395 173.474 175.800 0.115 0.000 1.362 36 F CA -2.517 55.530 58.000 0.079 0.000 1.175 36 F CB 1.109 40.150 39.000 0.068 0.000 1.561 36 F HN -0.087 nan 8.300 nan 0.000 0.593 37 P HA -0.152 nan 4.420 nan 0.000 0.221 37 P C 1.767 179.184 177.300 0.195 0.000 1.145 37 P CA 1.571 64.779 63.100 0.180 0.000 0.795 37 P CB -0.160 31.602 31.700 0.102 0.000 0.775 38 T N -3.337 111.340 114.554 0.205 0.000 2.881 38 T HA -0.169 4.179 4.350 -0.002 0.000 0.270 38 T C 1.697 176.538 174.700 0.234 0.000 1.068 38 T CA 1.974 64.179 62.100 0.176 0.000 1.131 38 T CB -1.857 67.104 68.868 0.155 0.000 0.871 38 T HN 0.249 nan 8.240 nan 0.000 0.479 39 T N 0.246 114.994 114.554 0.324 0.000 3.007 39 T HA 0.020 4.369 4.350 -0.002 0.000 0.270 39 T C 1.731 176.767 174.700 0.560 0.000 1.107 39 T CA 0.668 63.041 62.100 0.454 0.000 1.118 39 T CB -0.496 68.605 68.868 0.388 0.000 0.889 39 T HN 0.489 nan 8.240 nan 0.000 0.506 40 K N 1.382 122.005 120.400 0.372 0.000 2.362 40 K HA -0.047 4.272 4.320 -0.002 0.000 0.200 40 K C 2.584 179.277 176.600 0.156 0.000 1.046 40 K CA 1.481 57.878 56.287 0.184 0.000 0.952 40 K CB -0.501 31.994 32.500 -0.008 0.000 0.753 40 K HN 0.681 nan 8.250 nan 0.000 0.466 41 T N -1.522 113.087 114.554 0.092 0.000 2.977 41 T HA -0.171 4.178 4.350 -0.002 0.000 0.271 41 T C 1.521 176.093 174.700 -0.213 0.000 1.105 41 T CA 0.960 62.999 62.100 -0.101 0.000 1.116 41 T CB -0.349 68.379 68.868 -0.233 0.000 0.878 41 T HN 0.210 nan 8.240 nan 0.000 0.509 42 Y N -0.010 120.307 120.300 0.027 0.000 2.523 42 Y HA 0.396 4.945 4.550 -0.002 0.000 0.279 42 Y C 0.551 176.175 175.900 -0.460 0.000 1.139 42 Y CA -0.555 57.415 58.100 -0.217 0.000 1.296 42 Y CB 0.113 38.382 38.460 -0.318 0.000 1.045 42 Y HN 0.243 nan 8.280 nan 0.000 0.538 43 F N 0.114 120.047 119.950 -0.028 0.000 2.739 43 F HA 0.348 4.873 4.527 -0.002 0.000 0.345 43 F C -1.948 173.783 175.800 -0.115 0.000 1.373 43 F CA -2.187 55.661 58.000 -0.254 0.000 1.160 43 F CB 0.575 39.199 39.000 -0.626 0.000 1.137 43 F HN -0.093 nan 8.300 nan 0.000 0.524 44 P HA -0.132 nan 4.420 nan 0.000 0.224 44 P C 1.386 178.809 177.300 0.205 0.000 1.157 44 P CA 1.375 64.558 63.100 0.139 0.000 0.799 44 P CB -0.149 31.606 31.700 0.092 0.000 0.809 45 H N -2.454 116.691 119.070 0.125 0.000 2.556 45 H HA 0.141 4.696 4.556 -0.002 0.000 0.268 45 H C -0.059 175.449 175.328 0.301 0.000 0.996 45 H CA -0.302 55.849 56.048 0.172 0.000 1.157 45 H CB -0.929 28.928 29.762 0.157 0.000 1.355 45 H HN 0.022 nan 8.280 nan 0.000 0.597 46 F N 1.981 121.747 119.950 -0.306 0.000 2.397 46 F HA 0.212 4.738 4.527 -0.002 0.000 0.331 46 F C 0.484 176.201 175.800 -0.138 0.000 1.090 46 F CA -1.743 56.104 58.000 -0.255 0.000 1.065 46 F CB 1.286 40.137 39.000 -0.249 0.000 1.184 46 F HN -0.019 nan 8.300 nan 0.000 0.499 47 D N 3.301 123.693 120.400 -0.013 0.000 2.352 47 D HA 0.122 4.761 4.640 -0.002 0.000 0.245 47 D C 0.146 176.442 176.300 -0.005 0.000 1.224 47 D CA 0.188 54.176 54.000 -0.021 0.000 0.879 47 D CB 0.375 41.143 40.800 -0.054 0.000 1.057 47 D HN 0.432 nan 8.370 nan 0.000 0.491 48 L N 3.139 124.345 121.223 -0.028 0.000 2.783 48 L HA 0.095 4.434 4.340 -0.002 0.000 0.236 48 L C 0.862 177.729 176.870 -0.005 0.000 1.225 48 L CA -0.190 54.604 54.840 -0.076 0.000 1.026 48 L CB -0.587 41.329 42.059 -0.238 0.000 1.314 48 L HN 0.315 nan 8.230 nan 0.000 0.489 49 S N -2.254 113.461 115.700 0.025 0.000 2.632 49 S HA 0.179 4.647 4.470 -0.002 0.000 0.271 49 S C 0.040 174.709 174.600 0.115 0.000 1.260 49 S CA -0.535 57.702 58.200 0.063 0.000 1.010 49 S CB 1.217 64.444 63.200 0.044 0.000 0.965 49 S HN 0.316 nan 8.310 nan 0.000 0.534 50 H N 0.758 119.843 119.070 0.025 0.000 3.192 50 H HA 0.314 4.868 4.556 -0.002 0.000 0.295 50 H C 1.650 176.993 175.328 0.025 0.000 0.943 50 H CA 1.518 57.584 56.048 0.029 0.000 1.416 50 H CB -0.454 29.320 29.762 0.021 0.000 1.434 50 H HN 1.269 nan 8.280 nan 0.000 0.565 51 G N 3.162 111.846 108.800 -0.193 0.000 2.179 51 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.260 51 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.260 51 G C 0.533 175.386 174.900 -0.078 0.000 0.977 51 G CA 0.550 45.523 45.100 -0.213 0.000 0.641 51 G HN 0.989 nan 8.290 nan 0.000 0.533 52 S N 0.238 115.924 115.700 -0.023 0.000 2.552 52 S HA 0.503 4.972 4.470 -0.002 0.000 0.289 52 S C 1.865 176.455 174.600 -0.017 0.000 1.304 52 S CA 0.709 58.899 58.200 -0.016 0.000 1.063 52 S CB 1.081 64.282 63.200 0.003 0.000 0.848 52 S HN 1.719 nan 8.310 nan 0.000 0.499 53 A N 3.919 126.718 122.820 -0.036 0.000 2.015 53 A HA -0.050 4.269 4.320 -0.002 0.000 0.219 53 A C 2.171 179.728 177.584 -0.045 0.000 1.163 53 A CA 1.445 53.462 52.037 -0.033 0.000 0.646 53 A CB -0.679 18.298 19.000 -0.039 0.000 0.806 53 A HN 0.957 nan 8.150 nan 0.000 0.448 54 Q N -0.508 119.231 119.800 -0.102 0.000 2.172 54 Q HA -0.078 4.261 4.340 -0.002 0.000 0.200 54 Q C 1.902 177.866 176.000 -0.059 0.000 0.964 54 Q CA 1.459 57.132 55.803 -0.216 0.000 0.855 54 Q CB -0.077 28.382 28.738 -0.466 0.000 0.918 54 Q HN 0.460 nan 8.270 nan 0.000 0.444 55 V N 0.899 120.849 119.914 0.059 0.000 2.323 55 V HA -0.222 3.897 4.120 -0.002 0.000 0.244 55 V C 2.180 178.380 176.094 0.178 0.000 1.041 55 V CA 1.406 63.834 62.300 0.214 0.000 1.025 55 V CB -0.388 31.549 31.823 0.190 0.000 0.656 55 V HN 0.223 nan 8.190 nan 0.000 0.451 56 K N 0.831 121.289 120.400 0.096 0.000 2.044 56 K HA -0.149 4.170 4.320 -0.002 0.000 0.210 56 K C 2.221 178.870 176.600 0.082 0.000 1.049 56 K CA 1.745 58.074 56.287 0.070 0.000 0.927 56 K CB -1.226 31.293 32.500 0.031 0.000 0.713 56 K HN 0.535 nan 8.250 nan 0.000 0.443 57 G N -0.124 108.726 108.800 0.084 0.000 2.408 57 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.217 57 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.217 57 G C 1.574 176.570 174.900 0.161 0.000 1.150 57 G CA 1.117 46.272 45.100 0.092 0.000 0.776 57 G HN 0.410 nan 8.290 nan 0.000 0.542 58 H N 0.505 119.662 119.070 0.145 0.000 2.403 58 H HA 0.103 4.657 4.556 -0.002 0.000 0.298 58 H C 2.669 178.107 175.328 0.183 0.000 1.059 58 H CA 1.482 57.673 56.048 0.237 0.000 1.363 58 H CB -0.458 29.567 29.762 0.438 0.000 1.410 58 H HN 0.204 nan 8.280 nan 0.000 0.528 59 G N 0.569 109.428 108.800 0.098 0.000 2.442 59 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.219 59 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.219 59 G C 1.723 176.636 174.900 0.022 0.000 1.141 59 G CA 0.756 45.879 45.100 0.038 0.000 0.763 59 G HN 0.386 nan 8.290 nan 0.000 0.554 60 K N 0.441 120.862 120.400 0.036 0.000 2.057 60 K HA -0.059 4.260 4.320 -0.002 0.000 0.206 60 K C 2.505 179.127 176.600 0.037 0.000 1.050 60 K CA 1.225 57.535 56.287 0.038 0.000 0.935 60 K CB -0.127 32.396 32.500 0.038 0.000 0.715 60 K HN 0.227 nan 8.250 nan 0.000 0.439 61 K N 0.082 120.490 120.400 0.013 0.000 2.148 61 K HA -0.067 4.252 4.320 -0.002 0.000 0.204 61 K C 1.953 178.547 176.600 -0.009 0.000 1.050 61 K CA 0.964 57.260 56.287 0.016 0.000 0.942 61 K CB 0.071 32.594 32.500 0.038 0.000 0.724 61 K HN -0.041 nan 8.250 nan 0.000 0.446 62 V N 1.354 121.218 119.914 -0.083 0.000 2.358 62 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 62 V C 2.297 178.429 176.094 0.063 0.000 1.047 62 V CA 2.051 64.328 62.300 -0.038 0.000 1.035 62 V CB -0.541 31.234 31.823 -0.079 0.000 0.658 62 V HN 0.352 nan 8.190 nan 0.000 0.452 63 A N -0.356 122.537 122.820 0.121 0.000 1.929 63 A HA -0.195 4.123 4.320 -0.002 0.000 0.216 63 A C 1.962 179.700 177.584 0.258 0.000 1.176 63 A CA 1.756 53.956 52.037 0.271 0.000 0.628 63 A CB -0.503 18.660 19.000 0.270 0.000 0.816 63 A HN 0.513 nan 8.150 nan 0.000 0.444 64 D N 0.232 120.724 120.400 0.153 0.000 2.117 64 D HA -0.031 4.608 4.640 -0.002 0.000 0.198 64 D C 2.246 178.610 176.300 0.107 0.000 0.982 64 D CA 1.488 55.568 54.000 0.134 0.000 0.828 64 D CB -0.420 40.435 40.800 0.092 0.000 0.967 64 D HN 0.390 nan 8.370 nan 0.000 0.464 65 A N 0.493 123.359 122.820 0.076 0.000 1.940 65 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 65 A C 2.350 179.939 177.584 0.008 0.000 1.176 65 A CA 1.016 53.080 52.037 0.045 0.000 0.631 65 A CB -0.762 18.257 19.000 0.032 0.000 0.814 65 A HN 0.229 nan 8.150 nan 0.000 0.446 66 L N -1.058 120.155 121.223 -0.017 0.000 2.093 66 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 66 L C 2.782 179.496 176.870 -0.260 0.000 1.085 66 L CA 1.633 56.372 54.840 -0.168 0.000 0.755 66 L CB -0.773 41.080 42.059 -0.344 0.000 0.904 66 L HN 0.333 nan 8.230 nan 0.000 0.435 67 T N -0.607 113.914 114.554 -0.054 0.000 2.720 67 T HA -0.220 4.129 4.350 -0.002 0.000 0.268 67 T C 1.679 176.389 174.700 0.017 0.000 1.037 67 T CA 1.877 64.025 62.100 0.079 0.000 1.144 67 T CB -0.311 68.757 68.868 0.334 0.000 0.864 67 T HN 0.281 nan 8.240 nan 0.000 0.444 68 N N 1.007 119.730 118.700 0.038 0.000 2.188 68 N HA 0.010 4.749 4.740 -0.002 0.000 0.184 68 N C 1.902 177.445 175.510 0.055 0.000 1.018 68 N CA 1.249 54.328 53.050 0.049 0.000 0.858 68 N CB -0.384 38.160 38.487 0.095 0.000 0.989 68 N HN 0.352 nan 8.380 nan 0.000 0.426 69 A N -0.093 122.754 122.820 0.045 0.000 1.902 69 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 69 A C 2.352 180.000 177.584 0.107 0.000 1.181 69 A CA 1.655 53.743 52.037 0.085 0.000 0.623 69 A CB -0.910 18.120 19.000 0.051 0.000 0.818 69 A HN 0.170 nan 8.150 nan 0.000 0.443 70 V N -0.132 119.787 119.914 0.009 0.000 2.358 70 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 70 V C 3.023 179.065 176.094 -0.087 0.000 1.047 70 V CA 1.777 64.014 62.300 -0.104 0.000 1.035 70 V CB -1.255 30.400 31.823 -0.280 0.000 0.658 70 V HN 0.610 nan 8.190 nan 0.000 0.452 71 A N -1.211 121.538 122.820 -0.119 0.000 2.024 71 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 71 A C 1.603 178.947 177.584 -0.401 0.000 1.164 71 A CA 1.595 53.480 52.037 -0.254 0.000 0.643 71 A CB -0.484 18.323 19.000 -0.322 0.000 0.806 71 A HN 0.696 nan 8.150 nan 0.000 0.451 72 H N -1.440 117.640 119.070 0.018 0.000 2.528 72 H HA 0.236 4.791 4.556 -0.002 0.000 0.256 72 H C 1.237 176.579 175.328 0.024 0.000 1.204 72 H CA -0.077 55.981 56.048 0.016 0.000 0.955 72 H CB 0.193 29.962 29.762 0.012 0.000 1.817 72 H HN 0.182 nan 8.280 nan 0.000 0.579 73 V N 0.712 120.680 119.914 0.089 0.000 2.546 73 V HA -0.260 3.859 4.120 -0.002 0.000 0.254 73 V C 0.729 176.871 176.094 0.079 0.000 1.076 73 V CA 2.302 64.657 62.300 0.092 0.000 1.087 73 V CB 0.022 31.873 31.823 0.045 0.000 0.674 73 V HN 0.440 nan 8.190 nan 0.000 0.470 74 D N -1.008 119.435 120.400 0.073 0.000 2.340 74 D HA 0.045 4.684 4.640 -0.002 0.000 0.220 74 D C 0.625 176.951 176.300 0.044 0.000 1.039 74 D CA 0.636 54.667 54.000 0.051 0.000 0.866 74 D CB 0.188 41.014 40.800 0.043 0.000 0.913 74 D HN 0.463 nan 8.370 nan 0.000 0.523 75 D N -0.555 119.880 120.400 0.058 0.000 2.914 75 D HA 0.158 4.797 4.640 -0.002 0.000 0.349 75 D C 1.153 177.460 176.300 0.011 0.000 1.540 75 D CA -0.073 53.939 54.000 0.020 0.000 0.778 75 D CB 0.046 40.844 40.800 -0.003 0.000 1.213 75 D HN -0.111 nan 8.370 nan 0.000 0.451 76 M N 0.094 119.707 119.600 0.022 0.000 2.108 76 M HA -0.043 4.436 4.480 -0.002 0.000 0.261 76 M C -0.817 175.462 176.300 -0.035 0.000 1.066 76 M CA 1.697 57.000 55.300 0.004 0.000 1.107 76 M CB -1.051 31.540 32.600 -0.015 0.000 1.356 76 M HN 0.086 nan 8.290 nan 0.000 0.406 77 P HA -0.109 nan 4.420 nan 0.000 0.219 77 P C 0.706 177.975 177.300 -0.051 0.000 1.146 77 P CA 1.208 64.275 63.100 -0.056 0.000 0.808 77 P CB -0.156 31.515 31.700 -0.049 0.000 0.779 78 N N -1.149 117.521 118.700 -0.050 0.000 2.432 78 N HA 0.062 4.801 4.740 -0.002 0.000 0.174 78 N C 1.609 177.078 175.510 -0.068 0.000 1.037 78 N CA 0.816 53.833 53.050 -0.057 0.000 0.892 78 N CB -0.312 38.138 38.487 -0.062 0.000 1.049 78 N HN 0.031 nan 8.380 nan 0.000 0.442 79 A N 0.876 123.651 122.820 -0.076 0.000 2.014 79 A HA 0.070 4.389 4.320 -0.002 0.000 0.218 79 A C 1.844 179.415 177.584 -0.022 0.000 1.163 79 A CA 0.749 52.742 52.037 -0.074 0.000 0.652 79 A CB -0.276 18.695 19.000 -0.047 0.000 0.808 79 A HN 0.171 nan 8.150 nan 0.000 0.449 80 L N -0.998 120.207 121.223 -0.030 0.000 2.700 80 L HA 0.122 4.461 4.340 -0.002 0.000 0.234 80 L C 2.168 179.018 176.870 -0.033 0.000 1.156 80 L CA 0.171 54.991 54.840 -0.032 0.000 0.946 80 L CB 0.075 42.095 42.059 -0.066 0.000 1.216 80 L HN 0.360 nan 8.230 nan 0.000 0.493 81 S N 1.061 116.743 115.700 -0.031 0.000 2.368 81 S HA -0.303 4.166 4.470 -0.002 0.000 0.226 81 S C 2.231 176.826 174.600 -0.008 0.000 1.044 81 S CA 2.014 60.198 58.200 -0.028 0.000 1.062 81 S CB 0.047 63.232 63.200 -0.024 0.000 0.931 81 S HN 0.559 nan 8.310 nan 0.000 0.440 82 A N 0.788 123.614 122.820 0.010 0.000 1.940 82 A HA -0.024 4.295 4.320 -0.002 0.000 0.219 82 A C 2.197 179.818 177.584 0.061 0.000 1.176 82 A CA 1.521 53.578 52.037 0.034 0.000 0.631 82 A CB -0.715 18.310 19.000 0.042 0.000 0.814 82 A HN 0.571 nan 8.150 nan 0.000 0.446 83 L N -0.790 120.470 121.223 0.062 0.000 2.156 83 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 83 L C 2.920 179.872 176.870 0.135 0.000 1.095 83 L CA 1.247 56.162 54.840 0.125 0.000 0.770 83 L CB -0.307 41.788 42.059 0.060 0.000 0.914 83 L HN 0.538 nan 8.230 nan 0.000 0.439 84 S N -0.025 115.683 115.700 0.013 0.000 2.348 84 S HA -0.217 4.252 4.470 -0.002 0.000 0.221 84 S C 1.666 176.249 174.600 -0.029 0.000 1.033 84 S CA 1.707 59.884 58.200 -0.037 0.000 1.010 84 S CB -0.217 62.928 63.200 -0.092 0.000 0.891 84 S HN 0.404 nan 8.310 nan 0.000 0.442 85 D N 1.401 121.785 120.400 -0.026 0.000 2.123 85 D HA -0.099 4.540 4.640 -0.002 0.000 0.196 85 D C 2.009 178.339 176.300 0.051 0.000 0.992 85 D CA 0.903 54.888 54.000 -0.025 0.000 0.833 85 D CB -0.565 40.253 40.800 0.031 0.000 0.954 85 D HN 0.349 nan 8.370 nan 0.000 0.455 86 L N 0.161 121.442 121.223 0.098 0.000 2.017 86 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 86 L C 2.294 179.185 176.870 0.035 0.000 1.073 86 L CA 1.660 56.548 54.840 0.079 0.000 0.745 86 L CB -0.233 41.883 42.059 0.096 0.000 0.894 86 L HN 0.097 nan 8.230 nan 0.000 0.432 87 H N -0.910 118.192 119.070 0.054 0.000 2.333 87 H HA -0.009 4.546 4.556 -0.002 0.000 0.302 87 H C 2.111 177.495 175.328 0.094 0.000 1.075 87 H CA 1.495 57.594 56.048 0.085 0.000 1.348 87 H CB -0.100 29.762 29.762 0.166 0.000 1.393 87 H HN 0.411 nan 8.280 nan 0.000 0.509 88 A N -0.273 122.647 122.820 0.166 0.000 1.874 88 A HA -0.085 4.233 4.320 -0.002 0.000 0.214 88 A C 1.650 179.414 177.584 0.299 0.000 1.189 88 A CA 1.404 53.550 52.037 0.182 0.000 0.615 88 A CB -0.388 18.583 19.000 -0.048 0.000 0.830 88 A HN 0.537 nan 8.150 nan 0.000 0.443 89 H N -1.997 117.150 119.070 0.130 0.000 2.476 89 H HA 0.165 4.720 4.556 -0.002 0.000 0.292 89 H C 2.046 177.412 175.328 0.063 0.000 1.019 89 H CA 0.696 56.795 56.048 0.086 0.000 1.330 89 H CB 0.359 30.153 29.762 0.053 0.000 1.451 89 H HN 0.281 nan 8.280 nan 0.000 0.535 90 K N 0.987 121.487 120.400 0.167 0.000 2.067 90 K HA 0.001 4.320 4.320 -0.002 0.000 0.203 90 K C 1.722 178.355 176.600 0.055 0.000 1.048 90 K CA 0.712 57.049 56.287 0.083 0.000 0.954 90 K CB 0.277 32.804 32.500 0.045 0.000 0.737 90 K HN 0.196 nan 8.250 nan 0.000 0.444 91 L N -0.046 121.202 121.223 0.041 0.000 2.357 91 L HA 0.119 4.458 4.340 -0.002 0.000 0.211 91 L C 0.228 177.175 176.870 0.128 0.000 1.075 91 L CA -0.051 54.798 54.840 0.016 0.000 0.830 91 L CB 0.163 42.145 42.059 -0.129 0.000 0.996 91 L HN 0.105 nan 8.230 nan 0.000 0.467 92 R N 0.227 120.847 120.500 0.201 0.000 3.332 92 R HA -0.115 4.224 4.340 -0.002 0.000 0.263 92 R C -0.672 175.815 176.300 0.311 0.000 1.053 92 R CA 0.144 56.466 56.100 0.370 0.000 0.705 92 R CB -2.771 27.741 30.300 0.354 0.000 1.166 92 R HN 0.104 nan 8.270 nan 0.000 0.427 93 V N 1.690 121.640 119.914 0.060 0.000 2.446 93 V HA 0.008 4.127 4.120 -0.002 0.000 0.276 93 V C 1.400 177.321 176.094 -0.289 0.000 1.030 93 V CA -0.226 61.944 62.300 -0.216 0.000 1.033 93 V CB 1.053 32.658 31.823 -0.365 0.000 0.993 93 V HN 0.195 nan 8.190 nan 0.000 0.477 94 D N 7.360 127.668 120.400 -0.155 0.000 2.533 94 D HA 0.007 4.646 4.640 -0.002 0.000 0.236 94 D C -1.505 174.707 176.300 -0.147 0.000 1.137 94 D CA -1.081 52.782 54.000 -0.228 0.000 0.867 94 D CB 1.809 42.655 40.800 0.076 0.000 1.170 94 D HN 0.264 nan 8.370 nan 0.000 0.474 95 P HA -0.171 nan 4.420 nan 0.000 0.220 95 P C 1.517 178.880 177.300 0.105 0.000 1.144 95 P CA 0.865 63.982 63.100 0.027 0.000 0.800 95 P CB 0.032 31.686 31.700 -0.076 0.000 0.772 96 V N -2.764 117.169 119.914 0.033 0.000 2.594 96 V HA -0.260 3.859 4.120 -0.002 0.000 0.253 96 V C 1.635 177.709 176.094 -0.033 0.000 1.069 96 V CA 2.091 64.391 62.300 0.001 0.000 1.082 96 V CB -1.903 29.913 31.823 -0.012 0.000 0.680 96 V HN 0.042 nan 8.190 nan 0.000 0.469 97 N N 0.606 119.276 118.700 -0.049 0.000 2.244 97 N HA -0.009 4.730 4.740 -0.002 0.000 0.183 97 N C 1.483 176.847 175.510 -0.242 0.000 1.016 97 N CA 1.703 54.651 53.050 -0.170 0.000 0.866 97 N CB -0.477 37.850 38.487 -0.267 0.000 0.980 97 N HN 0.537 nan 8.380 nan 0.000 0.430 98 F N 1.481 121.349 119.950 -0.137 0.000 2.161 98 F HA -0.085 4.441 4.527 -0.001 0.000 0.300 98 F C 2.034 177.769 175.800 -0.108 0.000 1.089 98 F CA 1.028 58.954 58.000 -0.124 0.000 1.282 98 F CB -0.207 38.707 39.000 -0.144 0.000 1.010 98 F HN -0.035 nan 8.300 nan 0.000 0.485 99 K N 0.219 120.650 120.400 0.052 0.000 2.147 99 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 99 K C 1.972 178.529 176.600 -0.070 0.000 1.049 99 K CA 1.212 57.491 56.287 -0.015 0.000 0.936 99 K CB -0.392 32.077 32.500 -0.052 0.000 0.722 99 K HN 0.328 nan 8.250 nan 0.000 0.446 100 L N 0.366 121.481 121.223 -0.180 0.000 2.109 100 L HA -0.122 4.216 4.340 -0.002 0.000 0.207 100 L C 2.362 179.189 176.870 -0.073 0.000 1.086 100 L CA 0.358 55.013 54.840 -0.308 0.000 0.760 100 L CB -0.367 41.345 42.059 -0.577 0.000 0.910 100 L HN 0.122 nan 8.230 nan 0.000 0.437 101 L N -0.633 120.541 121.223 -0.082 0.000 2.109 101 L HA -0.078 4.261 4.340 -0.002 0.000 0.207 101 L C 2.538 179.414 176.870 0.009 0.000 1.086 101 L CA 1.567 56.374 54.840 -0.055 0.000 0.760 101 L CB -0.376 41.611 42.059 -0.120 0.000 0.910 101 L HN 0.045 nan 8.230 nan 0.000 0.437 102 S N -1.221 114.501 115.700 0.036 0.000 2.368 102 S HA -0.258 4.211 4.470 -0.002 0.000 0.225 102 S C 1.940 176.617 174.600 0.128 0.000 1.030 102 S CA 1.429 59.675 58.200 0.075 0.000 0.999 102 S CB -0.602 62.639 63.200 0.069 0.000 0.844 102 S HN 0.757 nan 8.310 nan 0.000 0.459 103 H N 0.662 119.759 119.070 0.044 0.000 2.353 103 H HA -0.044 4.510 4.556 -0.002 0.000 0.300 103 H C 2.101 177.493 175.328 0.105 0.000 1.090 103 H CA 1.702 57.803 56.048 0.089 0.000 1.327 103 H CB -0.811 28.995 29.762 0.075 0.000 1.383 103 H HN 0.355 nan 8.280 nan 0.000 0.508 104 C N 0.035 119.312 119.300 -0.039 0.000 2.425 104 C HA -0.042 4.417 4.460 -0.002 0.000 0.277 104 C C 2.980 177.917 174.990 -0.089 0.000 1.280 104 C CA 0.806 59.761 59.018 -0.106 0.000 1.744 104 C CB -1.143 26.602 27.740 0.009 0.000 1.989 104 C HN 0.563 nan 8.230 nan 0.000 0.491 105 L N 0.089 121.305 121.223 -0.011 0.000 2.046 105 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 105 L C 2.516 179.402 176.870 0.028 0.000 1.077 105 L CA 1.343 56.206 54.840 0.038 0.000 0.747 105 L CB -0.455 41.675 42.059 0.117 0.000 0.896 105 L HN 0.381 nan 8.230 nan 0.000 0.432 106 L N -1.244 120.012 121.223 0.055 0.000 2.083 106 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 106 L C 2.466 179.232 176.870 -0.172 0.000 1.083 106 L CA 0.800 55.703 54.840 0.105 0.000 0.752 106 L CB -0.474 41.781 42.059 0.326 0.000 0.899 106 L HN 0.080 nan 8.230 nan 0.000 0.433 107 V N -0.716 119.058 119.914 -0.233 0.000 2.343 107 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 107 V C 2.528 178.451 176.094 -0.285 0.000 1.051 107 V CA 2.257 64.378 62.300 -0.298 0.000 1.036 107 V CB -0.690 30.952 31.823 -0.302 0.000 0.654 107 V HN 0.467 nan 8.190 nan 0.000 0.451 108 T N 0.571 114.989 114.554 -0.226 0.000 2.746 108 T HA -0.098 4.251 4.350 -0.002 0.000 0.267 108 T C 1.852 176.341 174.700 -0.353 0.000 1.039 108 T CA 1.505 63.459 62.100 -0.243 0.000 1.142 108 T CB -0.255 68.488 68.868 -0.208 0.000 0.866 108 T HN 0.315 nan 8.240 nan 0.000 0.444 109 L N 0.682 121.714 121.223 -0.318 0.000 2.093 109 L HA 0.007 4.346 4.340 -0.002 0.000 0.208 109 L C 3.085 179.690 176.870 -0.443 0.000 1.085 109 L CA 1.031 55.690 54.840 -0.302 0.000 0.755 109 L CB -0.784 41.267 42.059 -0.012 0.000 0.904 109 L HN 0.228 nan 8.230 nan 0.000 0.435 110 A N 0.535 122.876 122.820 -0.798 0.000 1.877 110 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 110 A C 2.512 179.816 177.584 -0.467 0.000 1.186 110 A CA 1.782 53.216 52.037 -1.005 0.000 0.620 110 A CB -0.667 17.635 19.000 -1.164 0.000 0.822 110 A HN 0.386 nan 8.150 nan 0.000 0.443 111 A N -2.243 120.365 122.820 -0.352 0.000 2.067 111 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 111 A C 1.927 179.351 177.584 -0.266 0.000 1.158 111 A CA 1.429 53.313 52.037 -0.255 0.000 0.661 111 A CB -0.635 18.245 19.000 -0.201 0.000 0.801 111 A HN 0.714 nan 8.150 nan 0.000 0.452 112 H N -2.757 116.115 119.070 -0.329 0.000 2.750 112 H HA 0.262 4.817 4.556 -0.002 0.000 0.263 112 H C -0.583 174.650 175.328 -0.158 0.000 0.964 112 H CA 0.186 56.067 56.048 -0.277 0.000 1.205 112 H CB 0.775 30.231 29.762 -0.510 0.000 1.454 112 H HN 0.260 nan 8.280 nan 0.000 0.503 113 L N 1.975 123.170 121.223 -0.047 0.000 2.732 113 L HA 0.261 4.600 4.340 -0.002 0.000 0.246 113 L C -1.791 175.097 176.870 0.029 0.000 1.407 113 L CA -1.745 53.107 54.840 0.020 0.000 0.861 113 L CB 1.367 43.472 42.059 0.076 0.000 1.161 113 L HN -0.085 nan 8.230 nan 0.000 0.510 114 P HA -0.208 nan 4.420 nan 0.000 0.215 114 P C 1.494 178.827 177.300 0.055 0.000 1.163 114 P CA 1.850 64.953 63.100 0.005 0.000 0.894 114 P CB 0.431 32.120 31.700 -0.019 0.000 0.791 115 A N -0.127 122.721 122.820 0.048 0.000 2.016 115 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 115 A C 1.905 179.531 177.584 0.070 0.000 1.162 115 A CA 1.178 53.245 52.037 0.050 0.000 0.662 115 A CB -0.662 18.358 19.000 0.034 0.000 0.812 115 A HN 0.197 nan 8.150 nan 0.000 0.450 116 E N -1.123 119.135 120.200 0.097 0.000 2.340 116 E HA 0.021 4.370 4.350 -0.002 0.000 0.194 116 E C 0.228 176.913 176.600 0.142 0.000 0.996 116 E CA -0.050 56.413 56.400 0.105 0.000 0.869 116 E CB -0.523 29.240 29.700 0.105 0.000 0.835 116 E HN 0.524 nan 8.360 nan 0.000 0.493 117 F N 4.394 124.349 119.950 0.008 0.000 2.666 117 F HA 0.078 4.604 4.527 -0.001 0.000 0.362 117 F C 0.472 176.274 175.800 0.003 0.000 1.190 117 F CA -0.349 57.652 58.000 0.001 0.000 1.328 117 F CB -0.401 38.571 39.000 -0.048 0.000 1.682 117 F HN -0.201 nan 8.300 nan 0.000 0.623 118 T N 0.114 114.644 114.554 -0.040 0.000 2.726 118 T HA 0.207 4.556 4.350 -0.002 0.000 0.294 118 T C -1.478 173.146 174.700 -0.127 0.000 1.013 118 T CA -1.402 60.672 62.100 -0.043 0.000 0.996 118 T CB 0.807 69.662 68.868 -0.021 0.000 1.016 118 T HN 0.060 nan 8.240 nan 0.000 0.529 119 P HA -0.103 nan 4.420 nan 0.000 0.213 119 P C 1.832 179.096 177.300 -0.060 0.000 1.170 119 P CA 1.830 64.913 63.100 -0.027 0.000 0.902 119 P CB -0.516 31.186 31.700 0.004 0.000 0.789 120 A N -0.737 122.052 122.820 -0.053 0.000 1.917 120 A HA -0.210 4.108 4.320 -0.002 0.000 0.219 120 A C 2.371 179.910 177.584 -0.075 0.000 1.182 120 A CA 2.317 54.322 52.037 -0.053 0.000 0.633 120 A CB -1.801 17.178 19.000 -0.035 0.000 0.819 120 A HN 0.083 nan 8.150 nan 0.000 0.448 121 V N -0.856 118.996 119.914 -0.102 0.000 2.453 121 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 121 V C 2.363 178.355 176.094 -0.171 0.000 1.048 121 V CA 1.955 64.190 62.300 -0.110 0.000 1.049 121 V CB -1.008 30.759 31.823 -0.093 0.000 0.672 121 V HN 0.819 nan 8.190 nan 0.000 0.457 122 H N 0.457 119.219 119.070 -0.512 0.000 2.319 122 H HA -0.207 4.349 4.556 -0.001 0.000 0.299 122 H C 2.270 177.460 175.328 -0.230 0.000 1.092 122 H CA 1.549 57.203 56.048 -0.656 0.000 1.302 122 H CB 0.181 29.451 29.762 -0.820 0.000 1.373 122 H HN 0.424 nan 8.280 nan 0.000 0.497 123 A N 0.108 122.807 122.820 -0.202 0.000 1.933 123 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 123 A C 2.631 180.159 177.584 -0.092 0.000 1.175 123 A CA 1.661 53.590 52.037 -0.180 0.000 0.628 123 A CB -0.614 18.318 19.000 -0.114 0.000 0.814 123 A HN 0.461 nan 8.150 nan 0.000 0.444 124 S N -0.112 115.554 115.700 -0.056 0.000 2.356 124 S HA -0.085 4.384 4.470 -0.002 0.000 0.223 124 S C 1.830 176.462 174.600 0.054 0.000 1.032 124 S CA 1.449 59.645 58.200 -0.007 0.000 1.005 124 S CB -0.454 62.736 63.200 -0.017 0.000 0.867 124 S HN 0.508 nan 8.310 nan 0.000 0.449 125 L N 1.138 122.402 121.223 0.069 0.000 2.046 125 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 125 L C 2.365 179.348 176.870 0.188 0.000 1.077 125 L CA 1.504 56.452 54.840 0.181 0.000 0.747 125 L CB -0.562 41.643 42.059 0.244 0.000 0.896 125 L HN 0.289 nan 8.230 nan 0.000 0.432 126 D N 0.044 120.493 120.400 0.082 0.000 2.117 126 D HA -0.203 4.436 4.640 -0.002 0.000 0.197 126 D C 2.188 178.509 176.300 0.035 0.000 0.987 126 D CA 1.353 55.376 54.000 0.039 0.000 0.829 126 D CB 0.170 40.921 40.800 -0.083 0.000 0.961 126 D HN 0.099 nan 8.370 nan 0.000 0.460 127 K N -0.883 119.536 120.400 0.032 0.000 2.057 127 K HA -0.120 4.198 4.320 -0.002 0.000 0.207 127 K C 2.012 178.650 176.600 0.063 0.000 1.049 127 K CA 0.967 57.271 56.287 0.029 0.000 0.931 127 K CB -0.334 32.181 32.500 0.024 0.000 0.714 127 K HN 0.205 nan 8.250 nan 0.000 0.440 128 F N 1.738 121.666 119.950 -0.037 0.000 2.134 128 F HA -0.170 4.355 4.527 -0.003 0.000 0.299 128 F C 1.664 177.431 175.800 -0.055 0.000 1.097 128 F CA 1.340 59.310 58.000 -0.049 0.000 1.264 128 F CB -0.172 38.797 39.000 -0.052 0.000 1.001 128 F HN -0.095 nan 8.300 nan 0.000 0.479 129 L N -0.219 120.939 121.223 -0.108 0.000 2.141 129 L HA -0.125 4.214 4.340 -0.002 0.000 0.209 129 L C 2.758 179.515 176.870 -0.188 0.000 1.094 129 L CA 0.952 55.666 54.840 -0.211 0.000 0.763 129 L CB -1.034 41.019 42.059 -0.010 0.000 0.908 129 L HN 0.265 nan 8.230 nan 0.000 0.437 130 A N -0.705 122.045 122.820 -0.116 0.000 1.930 130 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 130 A C 2.495 179.983 177.584 -0.161 0.000 1.175 130 A CA 1.946 53.918 52.037 -0.108 0.000 0.627 130 A CB -0.451 18.510 19.000 -0.066 0.000 0.815 130 A HN 0.364 nan 8.150 nan 0.000 0.443 131 S N -0.449 115.141 115.700 -0.184 0.000 2.355 131 S HA -0.108 4.360 4.470 -0.002 0.000 0.222 131 S C 1.874 176.319 174.600 -0.259 0.000 1.031 131 S CA 1.333 59.422 58.200 -0.186 0.000 0.993 131 S CB -0.436 62.675 63.200 -0.148 0.000 0.859 131 S HN 0.321 nan 8.310 nan 0.000 0.453 132 V N 1.754 121.435 119.914 -0.389 0.000 2.407 132 V HA -0.153 3.966 4.120 -0.002 0.000 0.248 132 V C 2.422 178.327 176.094 -0.316 0.000 1.055 132 V CA 1.772 63.837 62.300 -0.390 0.000 1.049 132 V CB -0.803 30.698 31.823 -0.537 0.000 0.662 132 V HN 0.421 nan 8.190 nan 0.000 0.455 133 S N -0.503 115.026 115.700 -0.285 0.000 2.368 133 S HA -0.201 4.268 4.470 -0.002 0.000 0.225 133 S C 2.092 176.416 174.600 -0.459 0.000 1.030 133 S CA 1.937 59.923 58.200 -0.356 0.000 0.999 133 S CB -0.400 62.690 63.200 -0.183 0.000 0.844 133 S HN 0.672 nan 8.310 nan 0.000 0.459 134 T N 2.000 116.374 114.554 -0.300 0.000 2.759 134 T HA -0.062 4.287 4.350 -0.002 0.000 0.269 134 T C 1.888 176.440 174.700 -0.247 0.000 1.042 134 T CA 1.157 63.109 62.100 -0.247 0.000 1.140 134 T CB -0.359 68.409 68.868 -0.166 0.000 0.864 134 T HN 0.176 nan 8.240 nan 0.000 0.455 135 V N 1.304 121.074 119.914 -0.241 0.000 2.427 135 V HA -0.030 4.089 4.120 -0.002 0.000 0.248 135 V C 2.295 178.242 176.094 -0.245 0.000 1.051 135 V CA 1.290 63.467 62.300 -0.205 0.000 1.048 135 V CB -0.495 31.223 31.823 -0.175 0.000 0.666 135 V HN 0.465 nan 8.190 nan 0.000 0.456 136 L N -0.727 120.286 121.223 -0.350 0.000 2.552 136 L HA -0.027 4.312 4.340 -0.002 0.000 0.227 136 L C 2.036 178.647 176.870 -0.430 0.000 1.146 136 L CA 1.126 55.737 54.840 -0.381 0.000 0.858 136 L CB -0.219 41.550 42.059 -0.483 0.000 0.969 136 L HN 0.325 nan 8.230 nan 0.000 0.451 137 T N -2.170 112.109 114.554 -0.459 0.000 3.004 137 T HA 0.007 4.355 4.350 -0.002 0.000 0.266 137 T C 1.775 176.383 174.700 -0.153 0.000 0.986 137 T CA 0.701 62.564 62.100 -0.396 0.000 0.902 137 T CB 0.284 68.765 68.868 -0.646 0.000 1.118 137 T HN 0.388 nan 8.240 nan 0.000 0.522 138 S N 1.051 116.663 115.700 -0.147 0.000 2.474 138 S HA 0.044 4.513 4.470 -0.002 0.000 0.235 138 S C 1.142 175.726 174.600 -0.026 0.000 0.997 138 S CA 0.596 58.749 58.200 -0.077 0.000 0.949 138 S CB -0.357 62.789 63.200 -0.090 0.000 0.766 138 S HN 0.378 nan 8.310 nan 0.000 0.517 139 K N 0.751 121.122 120.400 -0.048 0.000 2.969 139 K HA 0.293 4.612 4.320 -0.002 0.000 0.222 139 K C -0.959 175.727 176.600 0.143 0.000 1.172 139 K CA -0.382 55.904 56.287 -0.003 0.000 1.192 139 K CB 0.108 32.490 32.500 -0.197 0.000 1.111 139 K HN 0.530 nan 8.250 nan 0.000 0.457 140 Y N 0.199 120.515 120.300 0.027 0.000 2.429 140 Y HA 0.505 5.054 4.550 -0.002 0.000 0.342 140 Y C -0.551 175.394 175.900 0.076 0.000 1.004 140 Y CA -0.860 57.287 58.100 0.077 0.000 1.075 140 Y CB 1.179 39.657 38.460 0.032 0.000 1.214 140 Y HN -0.035 nan 8.280 nan 0.000 0.455 141 R N 0.000 119.853 120.500 -1.079 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 55.567 56.100 -0.888 0.000 0.921 141 R CB 0.000 30.106 30.300 -0.324 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535