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 2dn1_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSPADKTNVK AAWGKVGAHA GEYGAEALER MFLSFPTTKT YFPHFDLSHG DATA SEQUENCE SAQVKGHGKK VADALTNAVA HVDDMPNALS ALSDLHAHKL RVDPVNFKLL DATA SEQUENCE SHCLLVTLAA HLPAEFTPAV HASLDKFLAS VSTVLTSKYR 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.885 176.870 0.025 0.000 1.165 2 L CA 0.000 54.866 54.840 0.044 0.000 0.813 2 L CB 0.000 42.102 42.059 0.072 0.000 0.961 3 S N 2.367 118.079 115.700 0.019 0.000 2.632 3 S HA 0.649 5.120 4.470 0.001 0.000 0.267 3 S C -1.944 172.659 174.600 0.005 0.000 1.276 3 S CA -0.924 57.282 58.200 0.009 0.000 0.998 3 S CB 1.124 64.327 63.200 0.006 0.000 0.953 3 S HN 0.538 nan 8.310 nan 0.000 0.547 4 P HA -0.084 nan 4.420 nan 0.000 0.216 4 P C 1.572 178.869 177.300 -0.005 0.000 1.153 4 P CA 2.042 65.139 63.100 -0.005 0.000 0.858 4 P CB -0.267 31.430 31.700 -0.005 0.000 0.789 5 A N -0.233 122.585 122.820 -0.003 0.000 1.933 5 A HA -0.217 4.104 4.320 0.001 0.000 0.218 5 A C 1.996 179.579 177.584 -0.001 0.000 1.175 5 A CA 1.979 54.014 52.037 -0.003 0.000 0.628 5 A CB -1.369 17.629 19.000 -0.003 0.000 0.814 5 A HN 0.101 nan 8.150 nan 0.000 0.444 6 D N 0.024 120.426 120.400 0.004 0.000 2.123 6 D HA -0.141 4.499 4.640 0.001 0.000 0.196 6 D C 1.900 178.198 176.300 -0.004 0.000 0.992 6 D CA 1.458 55.465 54.000 0.011 0.000 0.833 6 D CB -0.286 40.533 40.800 0.031 0.000 0.954 6 D HN 0.511 nan 8.370 nan 0.000 0.455 7 K N 0.151 120.543 120.400 -0.012 0.000 2.057 7 K HA -0.082 4.238 4.320 0.001 0.000 0.207 7 K C 2.223 178.795 176.600 -0.046 0.000 1.049 7 K CA 1.241 57.502 56.287 -0.042 0.000 0.931 7 K CB -0.252 32.225 32.500 -0.038 0.000 0.714 7 K HN 0.057 nan 8.250 nan 0.000 0.440 8 T N 1.619 116.159 114.554 -0.023 0.000 2.652 8 T HA -0.135 4.215 4.350 0.001 0.000 0.267 8 T C 1.616 176.316 174.700 0.001 0.000 1.039 8 T CA 1.588 63.683 62.100 -0.009 0.000 1.153 8 T CB -0.299 68.568 68.868 -0.002 0.000 0.863 8 T HN 0.205 nan 8.240 nan 0.000 0.428 9 N N 0.798 119.497 118.700 -0.000 0.000 2.120 9 N HA -0.050 4.691 4.740 0.001 0.000 0.188 9 N C 2.002 177.519 175.510 0.012 0.000 1.024 9 N CA 0.725 53.781 53.050 0.010 0.000 0.852 9 N CB -0.816 37.675 38.487 0.007 0.000 1.003 9 N HN 0.201 nan 8.380 nan 0.000 0.424 10 V N 1.245 121.142 119.914 -0.029 0.000 2.343 10 V HA -0.197 3.924 4.120 0.001 0.000 0.247 10 V C 2.232 178.309 176.094 -0.027 0.000 1.051 10 V CA 1.440 63.687 62.300 -0.088 0.000 1.036 10 V CB -0.362 31.291 31.823 -0.283 0.000 0.654 10 V HN 0.154 nan 8.190 nan 0.000 0.451 11 K N 0.642 121.033 120.400 -0.015 0.000 2.097 11 K HA -0.050 4.271 4.320 0.001 0.000 0.206 11 K C 2.201 178.932 176.600 0.218 0.000 1.049 11 K CA 1.528 57.876 56.287 0.103 0.000 0.933 11 K CB -0.959 31.557 32.500 0.027 0.000 0.717 11 K HN 0.457 nan 8.250 nan 0.000 0.442 12 A N 0.491 123.382 122.820 0.119 0.000 1.908 12 A HA -0.139 4.182 4.320 0.001 0.000 0.218 12 A C 2.325 179.972 177.584 0.105 0.000 1.181 12 A CA 2.192 54.289 52.037 0.100 0.000 0.627 12 A CB -0.897 18.141 19.000 0.063 0.000 0.818 12 A HN 0.314 nan 8.150 nan 0.000 0.445 13 A N -1.468 121.424 122.820 0.119 0.000 1.872 13 A HA -0.090 4.231 4.320 0.001 0.000 0.214 13 A C 1.988 179.651 177.584 0.131 0.000 1.187 13 A CA 1.506 53.619 52.037 0.127 0.000 0.614 13 A CB -0.997 18.088 19.000 0.142 0.000 0.826 13 A HN 0.916 nan 8.150 nan 0.000 0.442 14 W N 0.948 122.237 121.300 -0.019 0.000 2.318 14 W HA -0.151 4.509 4.660 0.001 0.000 0.313 14 W C 2.042 178.552 176.519 -0.017 0.000 1.221 14 W CA 2.323 59.650 57.345 -0.031 0.000 1.266 14 W CB -0.565 28.846 29.460 -0.082 0.000 1.150 14 W HN 0.216 nan 8.180 nan 0.000 0.496 15 G N 0.465 109.132 108.800 -0.222 0.000 2.421 15 G HA2 -0.202 3.759 3.960 0.001 0.000 0.217 15 G HA3 -0.202 3.759 3.960 0.001 0.000 0.217 15 G C 1.561 176.245 174.900 -0.360 0.000 1.143 15 G CA 0.918 45.665 45.100 -0.588 0.000 0.784 15 G HN 0.090 nan 8.290 nan 0.000 0.541 16 K N 0.583 120.894 120.400 -0.148 0.000 2.057 16 K HA 0.049 4.370 4.320 0.001 0.000 0.206 16 K C 2.610 179.173 176.600 -0.062 0.000 1.050 16 K CA 0.487 56.731 56.287 -0.071 0.000 0.935 16 K CB -1.037 31.473 32.500 0.017 0.000 0.715 16 K HN 0.244 nan 8.250 nan 0.000 0.439 17 V N 0.742 120.619 119.914 -0.061 0.000 2.392 17 V HA -0.212 3.909 4.120 0.001 0.000 0.249 17 V C 1.731 177.698 176.094 -0.212 0.000 1.059 17 V CA 1.684 63.961 62.300 -0.037 0.000 1.051 17 V CB -1.358 30.466 31.823 0.002 0.000 0.658 17 V HN 0.589 nan 8.190 nan 0.000 0.455 18 G N 0.044 108.603 108.800 -0.401 0.000 2.594 18 G HA2 -0.297 3.664 3.960 0.001 0.000 0.297 18 G HA3 -0.297 3.664 3.960 0.001 0.000 0.297 18 G C 0.919 175.571 174.900 -0.414 0.000 1.273 18 G CA 0.516 45.335 45.100 -0.468 0.000 0.974 18 G HN 1.237 nan 8.290 nan 0.000 0.552 19 A N -0.982 121.584 122.820 -0.424 0.000 2.239 19 A HA 0.206 4.526 4.320 0.001 0.000 0.209 19 A C 1.643 178.943 177.584 -0.474 0.000 1.171 19 A CA 1.678 53.484 52.037 -0.385 0.000 0.768 19 A CB -0.499 18.299 19.000 -0.337 0.000 0.790 19 A HN 0.685 nan 8.150 nan 0.000 0.478 20 H N -0.704 118.112 119.070 -0.424 0.000 2.547 20 H HA 0.178 4.734 4.556 0.001 0.000 0.266 20 H C 2.264 177.132 175.328 -0.767 0.000 0.988 20 H CA 0.669 56.306 56.048 -0.684 0.000 1.147 20 H CB -0.202 28.871 29.762 -1.149 0.000 1.365 20 H HN 0.568 nan 8.280 nan 0.000 0.589 21 A N 0.914 123.508 122.820 -0.376 0.000 1.917 21 A HA -0.151 4.169 4.320 0.001 0.000 0.219 21 A C 2.809 180.333 177.584 -0.100 0.000 1.182 21 A CA 1.732 53.648 52.037 -0.202 0.000 0.633 21 A CB -1.096 17.871 19.000 -0.055 0.000 0.819 21 A HN 0.458 nan 8.150 nan 0.000 0.448 22 G N -0.732 108.017 108.800 -0.085 0.000 2.418 22 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 22 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 22 G C 1.493 176.389 174.900 -0.006 0.000 1.158 22 G CA 1.064 46.149 45.100 -0.025 0.000 0.771 22 G HN 0.682 nan 8.290 nan 0.000 0.545 23 E N -0.224 119.951 120.200 -0.041 0.000 2.077 23 E HA -0.157 4.194 4.350 0.001 0.000 0.193 23 E C 2.051 178.739 176.600 0.148 0.000 0.989 23 E CA 0.797 57.215 56.400 0.031 0.000 0.800 23 E CB -0.342 29.368 29.700 0.018 0.000 0.746 23 E HN 0.724 nan 8.360 nan 0.000 0.452 24 Y N -0.255 120.004 120.300 -0.068 0.000 2.293 24 Y HA -0.083 4.468 4.550 0.001 0.000 0.291 24 Y C 2.557 178.442 175.900 -0.026 0.000 1.137 24 Y CA 0.069 58.118 58.100 -0.085 0.000 1.202 24 Y CB -0.208 38.175 38.460 -0.130 0.000 0.990 24 Y HN 0.228 nan 8.280 nan 0.000 0.537 25 G N 0.348 109.231 108.800 0.138 0.000 2.440 25 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 25 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 25 G C 1.845 176.778 174.900 0.054 0.000 1.154 25 G CA 0.994 46.140 45.100 0.076 0.000 0.767 25 G HN 0.441 nan 8.290 nan 0.000 0.552 26 A N 0.627 123.489 122.820 0.070 0.000 1.902 26 A HA -0.019 4.302 4.320 0.001 0.000 0.217 26 A C 2.161 179.780 177.584 0.059 0.000 1.181 26 A CA 1.993 54.073 52.037 0.072 0.000 0.623 26 A CB -0.455 18.590 19.000 0.076 0.000 0.818 26 A HN 0.498 nan 8.150 nan 0.000 0.443 27 E N -0.008 120.239 120.200 0.077 0.000 2.077 27 E HA -0.131 4.219 4.350 0.001 0.000 0.193 27 E C 2.091 178.695 176.600 0.007 0.000 0.989 27 E CA 1.043 57.483 56.400 0.065 0.000 0.800 27 E CB -0.259 29.499 29.700 0.097 0.000 0.746 27 E HN 0.526 nan 8.360 nan 0.000 0.452 28 A N 1.073 123.889 122.820 -0.006 0.000 1.902 28 A HA -0.140 4.181 4.320 0.001 0.000 0.217 28 A C 2.204 179.704 177.584 -0.140 0.000 1.181 28 A CA 1.101 53.103 52.037 -0.058 0.000 0.623 28 A CB -0.624 18.358 19.000 -0.031 0.000 0.818 28 A HN 0.312 nan 8.150 nan 0.000 0.443 29 L N -0.842 120.278 121.223 -0.172 0.000 2.046 29 L HA -0.220 4.121 4.340 0.001 0.000 0.208 29 L C 2.678 179.230 176.870 -0.530 0.000 1.077 29 L CA 1.921 56.490 54.840 -0.452 0.000 0.747 29 L CB -0.486 41.399 42.059 -0.291 0.000 0.896 29 L HN 0.614 nan 8.230 nan 0.000 0.432 30 E N 0.370 120.495 120.200 -0.125 0.000 2.077 30 E HA -0.244 4.106 4.350 0.001 0.000 0.193 30 E C 2.349 178.942 176.600 -0.013 0.000 0.989 30 E CA 1.107 57.538 56.400 0.051 0.000 0.800 30 E CB 0.083 29.861 29.700 0.130 0.000 0.746 30 E HN 0.342 nan 8.360 nan 0.000 0.452 31 R N -0.004 120.459 120.500 -0.062 0.000 2.091 31 R HA -0.149 4.191 4.340 0.001 0.000 0.238 31 R C 2.556 178.814 176.300 -0.070 0.000 1.136 31 R CA 1.851 57.911 56.100 -0.066 0.000 0.959 31 R CB -0.345 29.909 30.300 -0.077 0.000 0.856 31 R HN 0.360 nan 8.270 nan 0.000 0.437 32 M N -0.063 119.462 119.600 -0.126 0.000 2.132 32 M HA -0.143 4.337 4.480 0.001 0.000 0.263 32 M C 1.328 177.641 176.300 0.021 0.000 1.065 32 M CA 1.725 57.013 55.300 -0.019 0.000 1.122 32 M CB 0.001 32.480 32.600 -0.202 0.000 1.365 32 M HN 0.010 nan 8.290 nan 0.000 0.411 33 F N 0.789 120.753 119.950 0.023 0.000 2.171 33 F HA -0.147 4.381 4.527 0.001 0.000 0.300 33 F C 2.089 177.887 175.800 -0.004 0.000 1.090 33 F CA 1.187 59.189 58.000 0.004 0.000 1.293 33 F CB -1.071 37.894 39.000 -0.059 0.000 1.013 33 F HN 0.155 nan 8.300 nan 0.000 0.486 34 L N -1.482 119.822 121.223 0.135 0.000 2.095 34 L HA -0.131 4.209 4.340 0.001 0.000 0.204 34 L C 2.353 179.176 176.870 -0.077 0.000 1.080 34 L CA 1.124 55.983 54.840 0.031 0.000 0.759 34 L CB -0.728 41.332 42.059 0.002 0.000 0.914 34 L HN 0.012 nan 8.230 nan 0.000 0.439 35 S N -0.938 114.638 115.700 -0.208 0.000 2.425 35 S HA 0.067 4.538 4.470 0.001 0.000 0.225 35 S C 0.469 174.640 174.600 -0.717 0.000 1.024 35 S CA 0.711 58.578 58.200 -0.556 0.000 0.951 35 S CB 0.065 62.717 63.200 -0.913 0.000 0.796 35 S HN 0.212 nan 8.310 nan 0.000 0.498 36 F N 1.155 121.147 119.950 0.069 0.000 2.622 36 F HA 0.355 4.883 4.527 0.001 0.000 0.338 36 F C -2.165 173.704 175.800 0.113 0.000 1.334 36 F CA -2.020 56.026 58.000 0.077 0.000 1.179 36 F CB 1.436 40.475 39.000 0.065 0.000 1.471 36 F HN -0.032 nan 8.300 nan 0.000 0.576 37 P HA -0.152 nan 4.420 nan 0.000 0.225 37 P C 1.721 179.136 177.300 0.192 0.000 1.148 37 P CA 1.386 64.592 63.100 0.177 0.000 0.779 37 P CB -0.265 31.496 31.700 0.101 0.000 0.780 38 T N -2.520 112.154 114.554 0.199 0.000 2.849 38 T HA -0.179 4.171 4.350 0.001 0.000 0.270 38 T C 1.710 176.564 174.700 0.256 0.000 1.066 38 T CA 2.119 64.327 62.100 0.181 0.000 1.130 38 T CB -1.884 67.081 68.868 0.162 0.000 0.864 38 T HN 0.274 nan 8.240 nan 0.000 0.481 39 T N -0.127 114.630 114.554 0.339 0.000 3.035 39 T HA 0.081 4.431 4.350 0.001 0.000 0.268 39 T C 1.755 176.811 174.700 0.594 0.000 1.109 39 T CA 0.518 62.901 62.100 0.472 0.000 1.119 39 T CB -0.428 68.671 68.868 0.384 0.000 0.900 39 T HN 0.478 nan 8.240 nan 0.000 0.503 40 K N 1.428 122.060 120.400 0.387 0.000 2.209 40 K HA -0.062 4.258 4.320 0.001 0.000 0.204 40 K C 2.546 179.244 176.600 0.165 0.000 1.048 40 K CA 1.635 58.023 56.287 0.169 0.000 0.940 40 K CB -0.479 32.016 32.500 -0.009 0.000 0.729 40 K HN 0.664 nan 8.250 nan 0.000 0.451 41 T N -1.995 112.635 114.554 0.125 0.000 3.113 41 T HA -0.098 4.253 4.350 0.001 0.000 0.263 41 T C 1.426 176.046 174.700 -0.133 0.000 1.143 41 T CA 0.600 62.682 62.100 -0.030 0.000 1.090 41 T CB -0.302 68.501 68.868 -0.108 0.000 0.922 41 T HN 0.176 nan 8.240 nan 0.000 0.521 42 Y N 0.200 120.512 120.300 0.021 0.000 2.546 42 Y HA 0.359 4.909 4.550 0.001 0.000 0.287 42 Y C 0.439 176.017 175.900 -0.538 0.000 1.158 42 Y CA -0.350 57.603 58.100 -0.245 0.000 1.307 42 Y CB 0.002 38.216 38.460 -0.409 0.000 1.036 42 Y HN 0.270 nan 8.280 nan 0.000 0.532 43 F N -0.040 119.852 119.950 -0.096 0.000 2.761 43 F HA 0.329 4.856 4.527 0.001 0.000 0.367 43 F C -1.772 173.924 175.800 -0.175 0.000 1.386 43 F CA -2.319 55.457 58.000 -0.372 0.000 1.177 43 F CB 0.426 38.922 39.000 -0.842 0.000 1.092 43 F HN -0.105 nan 8.300 nan 0.000 0.517 44 P HA -0.189 nan 4.420 nan 0.000 0.220 44 P C 1.182 178.604 177.300 0.203 0.000 1.148 44 P CA 1.656 64.844 63.100 0.146 0.000 0.803 44 P CB -0.130 31.649 31.700 0.132 0.000 0.782 45 H N -2.479 116.699 119.070 0.179 0.000 2.539 45 H HA 0.223 4.780 4.556 0.001 0.000 0.267 45 H C 0.300 175.758 175.328 0.217 0.000 0.982 45 H CA -0.634 55.511 56.048 0.162 0.000 1.146 45 H CB -1.220 28.615 29.762 0.122 0.000 1.382 45 H HN 0.109 nan 8.280 nan 0.000 0.577 46 F N 1.901 121.651 119.950 -0.334 0.000 2.375 46 F HA 0.147 4.675 4.527 0.001 0.000 0.333 46 F C 0.701 176.419 175.800 -0.137 0.000 1.104 46 F CA -1.197 56.667 58.000 -0.226 0.000 1.149 46 F CB 1.117 39.976 39.000 -0.234 0.000 1.190 46 F HN 0.003 nan 8.300 nan 0.000 0.533 47 D N 3.489 123.915 120.400 0.044 0.000 2.325 47 D HA 0.159 4.800 4.640 0.001 0.000 0.251 47 D C 0.112 176.426 176.300 0.024 0.000 1.196 47 D CA 0.074 54.084 54.000 0.018 0.000 0.866 47 D CB 0.796 41.595 40.800 -0.002 0.000 1.101 47 D HN 0.466 nan 8.370 nan 0.000 0.476 48 L N 2.724 123.923 121.223 -0.040 0.000 2.700 48 L HA 0.118 4.459 4.340 0.001 0.000 0.234 48 L C 0.975 177.847 176.870 0.002 0.000 1.156 48 L CA -0.347 54.436 54.840 -0.095 0.000 0.946 48 L CB -0.359 41.481 42.059 -0.365 0.000 1.216 48 L HN 0.329 nan 8.230 nan 0.000 0.493 49 S N -1.915 113.798 115.700 0.022 0.000 2.584 49 S HA 0.024 4.494 4.470 0.001 0.000 0.270 49 S C 0.103 174.759 174.600 0.093 0.000 1.346 49 S CA -0.476 57.760 58.200 0.060 0.000 1.018 49 S CB 0.532 63.759 63.200 0.046 0.000 0.899 49 S HN 0.296 nan 8.310 nan 0.000 0.542 50 H N 0.688 119.777 119.070 0.031 0.000 3.034 50 H HA 0.365 4.921 4.556 0.001 0.000 0.324 50 H C 1.618 176.967 175.328 0.034 0.000 1.015 50 H CA 1.693 57.763 56.048 0.037 0.000 1.429 50 H CB -0.266 29.511 29.762 0.026 0.000 1.429 50 H HN 1.200 nan 8.280 nan 0.000 0.585 51 G N 3.064 111.593 108.800 -0.452 0.000 2.176 51 G HA2 -0.311 3.649 3.960 0.001 0.000 0.253 51 G HA3 -0.311 3.649 3.960 0.001 0.000 0.253 51 G C 0.443 175.281 174.900 -0.103 0.000 0.979 51 G CA 0.392 45.331 45.100 -0.268 0.000 0.641 51 G HN 0.904 nan 8.290 nan 0.000 0.530 52 S N 0.442 116.108 115.700 -0.057 0.000 2.525 52 S HA 0.532 5.003 4.470 0.001 0.000 0.285 52 S C 1.915 176.510 174.600 -0.009 0.000 1.283 52 S CA 0.713 58.905 58.200 -0.014 0.000 1.072 52 S CB 0.892 64.105 63.200 0.022 0.000 0.867 52 S HN 1.684 nan 8.310 nan 0.000 0.492 53 A N 4.805 127.613 122.820 -0.019 0.000 1.978 53 A HA -0.147 4.173 4.320 0.001 0.000 0.220 53 A C 2.105 179.683 177.584 -0.009 0.000 1.170 53 A CA 1.791 53.819 52.037 -0.015 0.000 0.636 53 A CB -0.581 18.405 19.000 -0.024 0.000 0.810 53 A HN 0.948 nan 8.150 nan 0.000 0.448 54 Q N -0.742 119.032 119.800 -0.044 0.000 2.083 54 Q HA -0.058 4.283 4.340 0.001 0.000 0.198 54 Q C 2.063 178.139 176.000 0.127 0.000 0.969 54 Q CA 1.479 57.213 55.803 -0.115 0.000 0.838 54 Q CB -0.270 28.218 28.738 -0.417 0.000 0.900 54 Q HN 0.480 nan 8.270 nan 0.000 0.436 55 V N 1.166 121.205 119.914 0.208 0.000 2.427 55 V HA -0.241 3.880 4.120 0.001 0.000 0.248 55 V C 2.048 178.269 176.094 0.212 0.000 1.051 55 V CA 1.630 64.109 62.300 0.299 0.000 1.048 55 V CB -0.412 31.550 31.823 0.232 0.000 0.666 55 V HN 0.269 nan 8.190 nan 0.000 0.456 56 K N 0.249 120.719 120.400 0.116 0.000 2.032 56 K HA -0.145 4.175 4.320 0.001 0.000 0.209 56 K C 2.257 178.916 176.600 0.099 0.000 1.048 56 K CA 1.600 57.934 56.287 0.080 0.000 0.927 56 K CB -0.675 31.845 32.500 0.033 0.000 0.712 56 K HN 0.555 nan 8.250 nan 0.000 0.441 57 G N -0.101 108.765 108.800 0.109 0.000 2.418 57 G HA2 -0.295 3.665 3.960 0.001 0.000 0.217 57 G HA3 -0.295 3.665 3.960 0.001 0.000 0.217 57 G C 1.303 176.313 174.900 0.183 0.000 1.158 57 G CA 1.196 46.365 45.100 0.115 0.000 0.771 57 G HN 0.358 nan 8.290 nan 0.000 0.545 58 H N 0.631 119.814 119.070 0.189 0.000 2.389 58 H HA 0.048 4.605 4.556 0.001 0.000 0.299 58 H C 2.675 178.113 175.328 0.183 0.000 1.081 58 H CA 1.676 57.882 56.048 0.263 0.000 1.345 58 H CB -0.450 29.597 29.762 0.474 0.000 1.393 58 H HN 0.233 nan 8.280 nan 0.000 0.520 59 G N 0.046 108.915 108.800 0.116 0.000 2.432 59 G HA2 -0.296 3.664 3.960 0.001 0.000 0.219 59 G HA3 -0.296 3.664 3.960 0.001 0.000 0.219 59 G C 1.735 176.637 174.900 0.004 0.000 1.135 59 G CA 0.977 46.095 45.100 0.029 0.000 0.767 59 G HN 0.361 nan 8.290 nan 0.000 0.550 60 K N 1.007 121.420 120.400 0.023 0.000 2.097 60 K HA 0.028 4.349 4.320 0.001 0.000 0.205 60 K C 2.321 178.925 176.600 0.007 0.000 1.050 60 K CA 1.275 57.573 56.287 0.018 0.000 0.938 60 K CB -0.260 32.257 32.500 0.027 0.000 0.718 60 K HN 0.262 nan 8.250 nan 0.000 0.442 61 K N -0.172 120.219 120.400 -0.015 0.000 2.057 61 K HA -0.078 4.243 4.320 0.001 0.000 0.207 61 K C 1.980 178.555 176.600 -0.042 0.000 1.049 61 K CA 1.497 57.773 56.287 -0.019 0.000 0.931 61 K CB -0.197 32.293 32.500 -0.016 0.000 0.714 61 K HN -0.048 nan 8.250 nan 0.000 0.440 62 V N 1.464 121.304 119.914 -0.123 0.000 2.295 62 V HA -0.259 3.861 4.120 0.001 0.000 0.246 62 V C 2.378 178.484 176.094 0.020 0.000 1.049 62 V CA 2.044 64.307 62.300 -0.062 0.000 1.024 62 V CB -0.703 31.065 31.823 -0.092 0.000 0.648 62 V HN 0.365 nan 8.190 nan 0.000 0.447 63 A N -0.061 122.776 122.820 0.030 0.000 1.883 63 A HA -0.275 4.046 4.320 0.001 0.000 0.217 63 A C 1.999 179.636 177.584 0.088 0.000 1.186 63 A CA 2.133 54.213 52.037 0.073 0.000 0.624 63 A CB -0.699 18.335 19.000 0.057 0.000 0.822 63 A HN 0.534 nan 8.150 nan 0.000 0.444 64 D N 0.003 120.442 120.400 0.065 0.000 2.149 64 D HA -0.069 4.572 4.640 0.001 0.000 0.198 64 D C 2.209 178.557 176.300 0.080 0.000 0.990 64 D CA 1.514 55.558 54.000 0.074 0.000 0.839 64 D CB -0.420 40.414 40.800 0.057 0.000 0.948 64 D HN 0.437 nan 8.370 nan 0.000 0.460 65 A N 0.482 123.344 122.820 0.071 0.000 1.902 65 A HA -0.107 4.213 4.320 0.001 0.000 0.217 65 A C 2.384 180.027 177.584 0.098 0.000 1.181 65 A CA 0.840 52.920 52.037 0.073 0.000 0.623 65 A CB -0.701 18.334 19.000 0.059 0.000 0.818 65 A HN 0.210 nan 8.150 nan 0.000 0.443 66 L N -0.741 120.558 121.223 0.127 0.000 2.093 66 L HA -0.141 4.200 4.340 0.001 0.000 0.208 66 L C 2.720 179.732 176.870 0.237 0.000 1.085 66 L CA 1.703 56.677 54.840 0.223 0.000 0.755 66 L CB -0.759 41.450 42.059 0.251 0.000 0.904 66 L HN 0.347 nan 8.230 nan 0.000 0.435 67 T N -0.956 113.691 114.554 0.156 0.000 2.867 67 T HA -0.163 4.188 4.350 0.001 0.000 0.268 67 T C 1.648 176.361 174.700 0.021 0.000 1.057 67 T CA 1.481 63.625 62.100 0.073 0.000 1.136 67 T CB -0.323 68.630 68.868 0.143 0.000 0.874 67 T HN 0.283 nan 8.240 nan 0.000 0.466 68 N N 1.641 120.390 118.700 0.082 0.000 2.120 68 N HA -0.070 4.671 4.740 0.001 0.000 0.188 68 N C 1.909 177.509 175.510 0.150 0.000 1.024 68 N CA 1.567 54.688 53.050 0.118 0.000 0.852 68 N CB -0.446 38.106 38.487 0.108 0.000 1.003 68 N HN 0.358 nan 8.380 nan 0.000 0.424 69 A N 0.166 123.079 122.820 0.154 0.000 1.898 69 A HA -0.084 4.237 4.320 0.001 0.000 0.216 69 A C 2.422 180.142 177.584 0.227 0.000 1.181 69 A CA 2.059 54.214 52.037 0.196 0.000 0.620 69 A CB -1.138 17.978 19.000 0.193 0.000 0.819 69 A HN 0.310 nan 8.150 nan 0.000 0.442 70 V N -2.295 117.713 119.914 0.157 0.000 2.427 70 V HA -0.048 4.072 4.120 0.001 0.000 0.248 70 V C 2.514 178.475 176.094 -0.221 0.000 1.051 70 V CA 1.740 63.967 62.300 -0.121 0.000 1.048 70 V CB -1.541 30.027 31.823 -0.425 0.000 0.666 70 V HN 0.489 nan 8.190 nan 0.000 0.456 71 A N -0.841 121.832 122.820 -0.245 0.000 2.067 71 A HA -0.076 4.245 4.320 0.001 0.000 0.219 71 A C 1.629 178.909 177.584 -0.507 0.000 1.158 71 A CA 1.308 53.106 52.037 -0.398 0.000 0.661 71 A CB -0.661 18.116 19.000 -0.371 0.000 0.801 71 A HN 0.793 nan 8.150 nan 0.000 0.452 72 H N -1.348 117.686 119.070 -0.061 0.000 2.591 72 H HA 0.210 4.767 4.556 0.001 0.000 0.241 72 H C 0.926 176.249 175.328 -0.008 0.000 1.292 72 H CA -0.027 56.001 56.048 -0.033 0.000 1.022 72 H CB 0.510 30.259 29.762 -0.022 0.000 1.875 72 H HN 0.193 nan 8.280 nan 0.000 0.570 73 V N 0.394 120.333 119.914 0.042 0.000 2.759 73 V HA -0.143 3.978 4.120 0.001 0.000 0.256 73 V C 1.064 177.195 176.094 0.061 0.000 1.080 73 V CA 1.727 64.072 62.300 0.075 0.000 1.101 73 V CB 0.131 31.976 31.823 0.036 0.000 0.698 73 V HN 0.367 nan 8.190 nan 0.000 0.477 74 D N -0.419 120.007 120.400 0.042 0.000 2.328 74 D HA 0.083 4.723 4.640 0.001 0.000 0.221 74 D C 0.425 176.747 176.300 0.036 0.000 1.072 74 D CA 0.452 54.471 54.000 0.032 0.000 0.850 74 D CB 0.460 41.270 40.800 0.017 0.000 0.922 74 D HN 0.507 nan 8.370 nan 0.000 0.516 75 D N -0.368 120.065 120.400 0.054 0.000 2.837 75 D HA 0.155 4.795 4.640 0.001 0.000 0.340 75 D C 1.483 177.797 176.300 0.024 0.000 1.451 75 D CA -0.052 53.969 54.000 0.035 0.000 0.798 75 D CB 0.185 41.010 40.800 0.042 0.000 1.169 75 D HN -0.151 nan 8.370 nan 0.000 0.449 76 M N -0.081 119.534 119.600 0.025 0.000 2.175 76 M HA 0.010 4.491 4.480 0.001 0.000 0.264 76 M C -0.829 175.453 176.300 -0.031 0.000 1.063 76 M CA 1.411 56.716 55.300 0.009 0.000 1.119 76 M CB -1.101 31.500 32.600 0.002 0.000 1.377 76 M HN 0.054 nan 8.290 nan 0.000 0.415 77 P HA -0.166 nan 4.420 nan 0.000 0.216 77 P C 0.984 178.253 177.300 -0.052 0.000 1.153 77 P CA 1.411 64.478 63.100 -0.054 0.000 0.858 77 P CB -0.143 31.530 31.700 -0.045 0.000 0.789 78 N N -0.608 118.064 118.700 -0.045 0.000 2.142 78 N HA -0.109 4.631 4.740 0.001 0.000 0.186 78 N C 1.592 177.059 175.510 -0.071 0.000 1.023 78 N CA 1.522 54.539 53.050 -0.055 0.000 0.852 78 N CB -0.881 37.573 38.487 -0.056 0.000 0.998 78 N HN -0.067 nan 8.380 nan 0.000 0.424 79 A N 0.146 122.921 122.820 -0.074 0.000 1.933 79 A HA 0.017 4.338 4.320 0.001 0.000 0.218 79 A C 1.940 179.492 177.584 -0.052 0.000 1.175 79 A CA 0.944 52.928 52.037 -0.089 0.000 0.628 79 A CB -0.509 18.461 19.000 -0.050 0.000 0.814 79 A HN 0.366 nan 8.150 nan 0.000 0.444 80 L N -0.740 120.454 121.223 -0.048 0.000 2.628 80 L HA 0.099 4.439 4.340 0.001 0.000 0.229 80 L C 2.280 179.115 176.870 -0.058 0.000 1.137 80 L CA 0.344 55.154 54.840 -0.050 0.000 0.909 80 L CB 0.049 42.063 42.059 -0.075 0.000 1.137 80 L HN 0.408 nan 8.230 nan 0.000 0.470 81 S N 0.863 116.529 115.700 -0.057 0.000 2.365 81 S HA -0.261 4.210 4.470 0.001 0.000 0.225 81 S C 2.228 176.798 174.600 -0.050 0.000 1.039 81 S CA 1.801 59.965 58.200 -0.059 0.000 1.033 81 S CB 0.072 63.244 63.200 -0.046 0.000 0.887 81 S HN 0.530 nan 8.310 nan 0.000 0.447 82 A N 1.075 123.879 122.820 -0.026 0.000 1.902 82 A HA 0.018 4.339 4.320 0.001 0.000 0.217 82 A C 2.215 179.803 177.584 0.007 0.000 1.181 82 A CA 1.474 53.506 52.037 -0.008 0.000 0.623 82 A CB -0.776 18.228 19.000 0.007 0.000 0.818 82 A HN 0.574 nan 8.150 nan 0.000 0.443 83 L N -0.491 120.750 121.223 0.030 0.000 2.141 83 L HA -0.128 4.213 4.340 0.001 0.000 0.209 83 L C 2.779 179.717 176.870 0.114 0.000 1.094 83 L CA 1.225 56.137 54.840 0.120 0.000 0.763 83 L CB -0.300 41.822 42.059 0.104 0.000 0.908 83 L HN 0.325 nan 8.230 nan 0.000 0.437 84 S N -0.382 115.292 115.700 -0.044 0.000 2.368 84 S HA -0.171 4.300 4.470 0.001 0.000 0.224 84 S C 1.481 175.938 174.600 -0.239 0.000 1.029 84 S CA 1.221 59.330 58.200 -0.152 0.000 0.988 84 S CB -0.229 62.856 63.200 -0.192 0.000 0.838 84 S HN 0.438 nan 8.310 nan 0.000 0.462 85 D N 1.332 121.583 120.400 -0.249 0.000 2.097 85 D HA -0.072 4.569 4.640 0.001 0.000 0.195 85 D C 1.912 178.006 176.300 -0.344 0.000 0.989 85 D CA 0.629 54.347 54.000 -0.470 0.000 0.827 85 D CB -0.493 40.196 40.800 -0.185 0.000 0.966 85 D HN 0.211 nan 8.370 nan 0.000 0.456 86 L N 0.376 121.539 121.223 -0.100 0.000 2.017 86 L HA -0.184 4.156 4.340 0.001 0.000 0.208 86 L C 2.058 178.875 176.870 -0.088 0.000 1.073 86 L CA 1.939 56.742 54.840 -0.062 0.000 0.745 86 L CB -0.545 41.491 42.059 -0.038 0.000 0.894 86 L HN 0.048 nan 8.230 nan 0.000 0.432 87 H N -1.046 117.996 119.070 -0.046 0.000 2.389 87 H HA 0.044 4.600 4.556 0.001 0.000 0.299 87 H C 2.079 177.416 175.328 0.016 0.000 1.081 87 H CA 1.465 57.536 56.048 0.038 0.000 1.345 87 H CB -0.206 29.658 29.762 0.169 0.000 1.393 87 H HN 0.507 nan 8.280 nan 0.000 0.520 88 A N -0.162 122.610 122.820 -0.081 0.000 1.878 88 A HA -0.082 4.239 4.320 0.001 0.000 0.213 88 A C 1.723 179.381 177.584 0.124 0.000 1.192 88 A CA 1.249 53.197 52.037 -0.149 0.000 0.619 88 A CB -0.461 18.129 19.000 -0.684 0.000 0.837 88 A HN 0.531 nan 8.150 nan 0.000 0.446 89 H N -1.193 117.895 119.070 0.029 0.000 2.355 89 H HA 0.069 4.626 4.556 0.001 0.000 0.303 89 H C 2.140 177.499 175.328 0.052 0.000 1.061 89 H CA 1.271 57.348 56.048 0.048 0.000 1.368 89 H CB 0.180 29.954 29.762 0.020 0.000 1.412 89 H HN 0.428 nan 8.280 nan 0.000 0.523 90 K N 1.042 121.533 120.400 0.151 0.000 2.067 90 K HA 0.018 4.339 4.320 0.001 0.000 0.203 90 K C 1.740 178.379 176.600 0.064 0.000 1.048 90 K CA 0.588 56.924 56.287 0.081 0.000 0.954 90 K CB 0.264 32.786 32.500 0.036 0.000 0.737 90 K HN 0.170 nan 8.250 nan 0.000 0.444 91 L N 0.610 121.864 121.223 0.052 0.000 2.477 91 L HA 0.125 4.466 4.340 0.001 0.000 0.220 91 L C -0.086 176.910 176.870 0.209 0.000 1.106 91 L CA -0.178 54.705 54.840 0.071 0.000 0.851 91 L CB 0.113 42.137 42.059 -0.059 0.000 0.994 91 L HN 0.160 nan 8.230 nan 0.000 0.462 92 R N -0.141 120.500 120.500 0.234 0.000 3.251 92 R HA -0.131 4.210 4.340 0.001 0.000 0.249 92 R C -0.631 175.921 176.300 0.421 0.000 0.949 92 R CA 0.187 56.480 56.100 0.321 0.000 0.645 92 R CB -3.145 27.292 30.300 0.228 0.000 1.065 92 R HN 0.072 nan 8.270 nan 0.000 0.452 93 V N 1.497 121.632 119.914 0.369 0.000 2.479 93 V HA 0.022 4.142 4.120 0.001 0.000 0.281 93 V C 1.308 177.607 176.094 0.342 0.000 1.031 93 V CA -0.447 61.955 62.300 0.171 0.000 1.038 93 V CB 1.135 32.914 31.823 -0.073 0.000 0.981 93 V HN 0.226 nan 8.190 nan 0.000 0.478 94 D N 7.688 128.241 120.400 0.255 0.000 2.493 94 D HA 0.027 4.668 4.640 0.001 0.000 0.240 94 D C -1.357 175.086 176.300 0.238 0.000 1.142 94 D CA -1.358 52.754 54.000 0.186 0.000 0.872 94 D CB 1.842 42.743 40.800 0.168 0.000 1.173 94 D HN 0.256 nan 8.370 nan 0.000 0.467 95 P HA -0.147 nan 4.420 nan 0.000 0.217 95 P C 1.634 179.093 177.300 0.266 0.000 1.148 95 P CA 0.474 63.786 63.100 0.353 0.000 0.828 95 P CB 0.230 32.031 31.700 0.169 0.000 0.783 96 V N 0.408 120.393 119.914 0.119 0.000 2.469 96 V HA -0.248 3.873 4.120 0.001 0.000 0.251 96 V C 2.120 178.214 176.094 -0.000 0.000 1.064 96 V CA 1.904 64.230 62.300 0.044 0.000 1.066 96 V CB -1.247 30.581 31.823 0.008 0.000 0.667 96 V HN 0.183 nan 8.190 nan 0.000 0.461 97 N N -0.365 118.317 118.700 -0.030 0.000 2.381 97 N HA -0.076 4.665 4.740 0.001 0.000 0.182 97 N C 1.600 176.952 175.510 -0.263 0.000 1.025 97 N CA 1.149 54.087 53.050 -0.187 0.000 0.888 97 N CB -0.325 37.987 38.487 -0.291 0.000 0.965 97 N HN 0.484 nan 8.380 nan 0.000 0.438 98 F N 1.692 121.604 119.950 -0.063 0.000 2.234 98 F HA -0.020 4.508 4.527 0.001 0.000 0.299 98 F C 2.190 177.950 175.800 -0.067 0.000 1.087 98 F CA 0.901 58.859 58.000 -0.069 0.000 1.340 98 F CB -0.035 38.925 39.000 -0.066 0.000 1.031 98 F HN -0.047 nan 8.300 nan 0.000 0.500 99 K N 0.239 120.689 120.400 0.083 0.000 2.097 99 K HA -0.123 4.198 4.320 0.001 0.000 0.206 99 K C 1.974 178.540 176.600 -0.056 0.000 1.049 99 K CA 1.182 57.477 56.287 0.014 0.000 0.933 99 K CB -0.354 32.134 32.500 -0.020 0.000 0.717 99 K HN 0.307 nan 8.250 nan 0.000 0.442 100 L N 0.433 121.546 121.223 -0.183 0.000 2.027 100 L HA -0.167 4.174 4.340 0.001 0.000 0.206 100 L C 2.415 179.235 176.870 -0.083 0.000 1.074 100 L CA 0.531 55.168 54.840 -0.338 0.000 0.745 100 L CB -0.492 41.202 42.059 -0.608 0.000 0.898 100 L HN 0.141 nan 8.230 nan 0.000 0.433 101 L N -0.396 120.776 121.223 -0.085 0.000 2.046 101 L HA -0.156 4.185 4.340 0.001 0.000 0.208 101 L C 2.581 179.460 176.870 0.015 0.000 1.077 101 L CA 1.722 56.533 54.840 -0.048 0.000 0.747 101 L CB -0.540 41.460 42.059 -0.098 0.000 0.896 101 L HN 0.085 nan 8.230 nan 0.000 0.432 102 S N -1.361 114.368 115.700 0.048 0.000 2.368 102 S HA -0.266 4.204 4.470 0.001 0.000 0.225 102 S C 1.934 176.605 174.600 0.119 0.000 1.030 102 S CA 1.394 59.644 58.200 0.083 0.000 0.999 102 S CB -0.630 62.625 63.200 0.091 0.000 0.844 102 S HN 0.767 nan 8.310 nan 0.000 0.459 103 H N 0.671 119.768 119.070 0.044 0.000 2.352 103 H HA -0.090 4.467 4.556 0.001 0.000 0.299 103 H C 2.082 177.453 175.328 0.072 0.000 1.097 103 H CA 1.827 57.920 56.048 0.076 0.000 1.311 103 H CB -0.761 29.052 29.762 0.084 0.000 1.377 103 H HN 0.370 nan 8.280 nan 0.000 0.504 104 C N -0.003 119.260 119.300 -0.062 0.000 2.435 104 C HA -0.027 4.434 4.460 0.001 0.000 0.279 104 C C 2.943 177.861 174.990 -0.119 0.000 1.321 104 C CA 0.727 59.667 59.018 -0.130 0.000 1.752 104 C CB -1.110 26.626 27.740 -0.008 0.000 1.959 104 C HN 0.556 nan 8.230 nan 0.000 0.500 105 L N 0.055 121.250 121.223 -0.046 0.000 2.056 105 L HA -0.141 4.199 4.340 0.001 0.000 0.207 105 L C 2.563 179.420 176.870 -0.022 0.000 1.078 105 L CA 1.327 56.166 54.840 -0.002 0.000 0.749 105 L CB -0.515 41.581 42.059 0.063 0.000 0.901 105 L HN 0.365 nan 8.230 nan 0.000 0.433 106 L N -1.090 120.118 121.223 -0.024 0.000 2.046 106 L HA -0.197 4.144 4.340 0.001 0.000 0.208 106 L C 2.526 179.225 176.870 -0.285 0.000 1.077 106 L CA 0.916 55.737 54.840 -0.032 0.000 0.747 106 L CB -0.476 41.625 42.059 0.070 0.000 0.896 106 L HN 0.073 nan 8.230 nan 0.000 0.432 107 V N -0.510 119.196 119.914 -0.346 0.000 2.343 107 V HA -0.284 3.837 4.120 0.001 0.000 0.247 107 V C 2.553 178.430 176.094 -0.362 0.000 1.051 107 V CA 2.302 64.359 62.300 -0.404 0.000 1.036 107 V CB -0.762 30.823 31.823 -0.397 0.000 0.654 107 V HN 0.492 nan 8.190 nan 0.000 0.451 108 T N 0.512 114.916 114.554 -0.250 0.000 2.720 108 T HA -0.154 4.197 4.350 0.001 0.000 0.268 108 T C 1.872 176.440 174.700 -0.219 0.000 1.037 108 T CA 1.575 63.559 62.100 -0.194 0.000 1.144 108 T CB -0.298 68.511 68.868 -0.098 0.000 0.864 108 T HN 0.314 nan 8.240 nan 0.000 0.444 109 L N 0.697 121.794 121.223 -0.210 0.000 2.046 109 L HA -0.078 4.263 4.340 0.001 0.000 0.208 109 L C 3.098 179.736 176.870 -0.387 0.000 1.077 109 L CA 1.197 55.937 54.840 -0.166 0.000 0.747 109 L CB -0.756 41.306 42.059 0.005 0.000 0.896 109 L HN 0.245 nan 8.230 nan 0.000 0.432 110 A N 0.233 122.545 122.820 -0.846 0.000 1.908 110 A HA -0.204 4.117 4.320 0.001 0.000 0.218 110 A C 2.465 179.732 177.584 -0.529 0.000 1.181 110 A CA 1.871 53.234 52.037 -1.124 0.000 0.627 110 A CB -0.697 17.473 19.000 -1.383 0.000 0.818 110 A HN 0.415 nan 8.150 nan 0.000 0.445 111 A N -2.278 120.257 122.820 -0.475 0.000 2.119 111 A HA -0.074 4.246 4.320 0.001 0.000 0.217 111 A C 1.774 179.003 177.584 -0.593 0.000 1.153 111 A CA 1.330 53.077 52.037 -0.483 0.000 0.692 111 A CB -0.521 18.168 19.000 -0.519 0.000 0.799 111 A HN 0.670 nan 8.150 nan 0.000 0.458 112 H N -1.920 116.946 119.070 -0.341 0.000 2.893 112 H HA 0.356 4.913 4.556 0.001 0.000 0.270 112 H C -0.438 174.816 175.328 -0.123 0.000 1.095 112 H CA 0.065 55.939 56.048 -0.289 0.000 1.186 112 H CB 0.535 29.944 29.762 -0.589 0.000 1.562 112 H HN 0.280 nan 8.280 nan 0.000 0.536 113 L N 2.226 123.443 121.223 -0.010 0.000 2.556 113 L HA 0.230 4.571 4.340 0.001 0.000 0.243 113 L C -1.837 175.074 176.870 0.068 0.000 1.331 113 L CA -1.522 53.358 54.840 0.066 0.000 0.927 113 L CB 1.778 43.915 42.059 0.130 0.000 1.219 113 L HN -0.110 nan 8.230 nan 0.000 0.490 114 P HA -0.221 nan 4.420 nan 0.000 0.212 114 P C 1.530 178.872 177.300 0.070 0.000 1.178 114 P CA 1.601 64.723 63.100 0.037 0.000 0.915 114 P CB 0.423 32.132 31.700 0.015 0.000 0.788 115 A N -0.696 122.161 122.820 0.063 0.000 1.929 115 A HA -0.153 4.167 4.320 0.001 0.000 0.216 115 A C 2.044 179.676 177.584 0.081 0.000 1.176 115 A CA 1.561 53.635 52.037 0.061 0.000 0.628 115 A CB -1.099 17.928 19.000 0.045 0.000 0.816 115 A HN 0.119 nan 8.150 nan 0.000 0.444 116 E N -1.274 118.988 120.200 0.103 0.000 2.285 116 E HA 0.051 4.402 4.350 0.001 0.000 0.194 116 E C 0.308 176.996 176.600 0.146 0.000 0.997 116 E CA 0.137 56.603 56.400 0.110 0.000 0.845 116 E CB -0.167 29.601 29.700 0.114 0.000 0.782 116 E HN 0.522 nan 8.360 nan 0.000 0.491 117 F N 2.548 122.514 119.950 0.027 0.000 2.705 117 F HA 0.076 4.603 4.527 0.001 0.000 0.355 117 F C 0.401 176.232 175.800 0.052 0.000 1.172 117 F CA -0.390 57.628 58.000 0.029 0.000 1.332 117 F CB -0.773 38.220 39.000 -0.013 0.000 1.621 117 F HN -0.187 nan 8.300 nan 0.000 0.605 118 T N -0.112 114.407 114.554 -0.058 0.000 2.766 118 T HA 0.197 4.548 4.350 0.001 0.000 0.295 118 T C -1.485 173.121 174.700 -0.157 0.000 1.024 118 T CA -1.462 60.599 62.100 -0.064 0.000 1.018 118 T CB 1.080 69.930 68.868 -0.029 0.000 1.002 118 T HN 0.069 nan 8.240 nan 0.000 0.532 119 P HA -0.065 nan 4.420 nan 0.000 0.216 119 P C 1.690 178.911 177.300 -0.131 0.000 1.153 119 P CA 1.633 64.670 63.100 -0.105 0.000 0.858 119 P CB -0.328 31.335 31.700 -0.062 0.000 0.789 120 A N -0.818 121.948 122.820 -0.089 0.000 1.902 120 A HA -0.143 4.178 4.320 0.001 0.000 0.217 120 A C 2.329 179.870 177.584 -0.071 0.000 1.181 120 A CA 1.758 53.752 52.037 -0.071 0.000 0.623 120 A CB -1.623 17.352 19.000 -0.042 0.000 0.818 120 A HN 0.040 nan 8.150 nan 0.000 0.443 121 V N -0.499 119.363 119.914 -0.087 0.000 2.453 121 V HA -0.254 3.866 4.120 0.001 0.000 0.247 121 V C 2.366 178.398 176.094 -0.105 0.000 1.048 121 V CA 2.072 64.330 62.300 -0.070 0.000 1.049 121 V CB -1.053 30.742 31.823 -0.048 0.000 0.672 121 V HN 0.856 nan 8.190 nan 0.000 0.457 122 H N 0.529 119.316 119.070 -0.471 0.000 2.319 122 H HA -0.243 4.314 4.556 0.001 0.000 0.297 122 H C 2.246 177.476 175.328 -0.164 0.000 1.097 122 H CA 1.652 57.370 56.048 -0.551 0.000 1.285 122 H CB 0.097 29.331 29.762 -0.879 0.000 1.368 122 H HN 0.419 nan 8.280 nan 0.000 0.495 123 A N 0.114 122.883 122.820 -0.086 0.000 1.902 123 A HA -0.161 4.159 4.320 0.001 0.000 0.217 123 A C 2.604 180.203 177.584 0.025 0.000 1.181 123 A CA 1.736 53.731 52.037 -0.070 0.000 0.623 123 A CB -0.687 18.254 19.000 -0.099 0.000 0.818 123 A HN 0.516 nan 8.150 nan 0.000 0.443 124 S N -0.108 115.609 115.700 0.029 0.000 2.368 124 S HA -0.071 4.400 4.470 0.001 0.000 0.224 124 S C 1.812 176.495 174.600 0.138 0.000 1.029 124 S CA 1.411 59.649 58.200 0.064 0.000 0.988 124 S CB -0.432 62.791 63.200 0.037 0.000 0.838 124 S HN 0.501 nan 8.310 nan 0.000 0.462 125 L N 1.159 122.477 121.223 0.159 0.000 2.093 125 L HA -0.144 4.197 4.340 0.001 0.000 0.208 125 L C 2.375 179.416 176.870 0.284 0.000 1.085 125 L CA 1.424 56.417 54.840 0.255 0.000 0.755 125 L CB -0.560 41.658 42.059 0.266 0.000 0.904 125 L HN 0.284 nan 8.230 nan 0.000 0.435 126 D N 0.201 120.744 120.400 0.238 0.000 2.104 126 D HA -0.216 4.425 4.640 0.001 0.000 0.194 126 D C 2.156 178.538 176.300 0.138 0.000 0.994 126 D CA 1.445 55.564 54.000 0.199 0.000 0.830 126 D CB 0.163 41.072 40.800 0.181 0.000 0.959 126 D HN 0.114 nan 8.370 nan 0.000 0.452 127 K N -0.867 119.608 120.400 0.125 0.000 2.097 127 K HA -0.117 4.204 4.320 0.001 0.000 0.206 127 K C 2.043 178.710 176.600 0.112 0.000 1.049 127 K CA 0.912 57.255 56.287 0.094 0.000 0.933 127 K CB -0.338 32.210 32.500 0.080 0.000 0.717 127 K HN 0.224 nan 8.250 nan 0.000 0.442 128 F N 1.930 121.902 119.950 0.037 0.000 2.102 128 F HA -0.165 4.362 4.527 0.001 0.000 0.298 128 F C 1.695 177.515 175.800 0.034 0.000 1.105 128 F CA 1.374 59.392 58.000 0.031 0.000 1.239 128 F CB -0.259 38.766 39.000 0.042 0.000 0.991 128 F HN -0.124 nan 8.300 nan 0.000 0.474 129 L N -0.053 121.105 121.223 -0.108 0.000 2.141 129 L HA -0.121 4.220 4.340 0.001 0.000 0.209 129 L C 2.772 179.548 176.870 -0.156 0.000 1.094 129 L CA 0.965 55.682 54.840 -0.206 0.000 0.763 129 L CB -1.155 40.921 42.059 0.029 0.000 0.908 129 L HN 0.268 nan 8.230 nan 0.000 0.437 130 A N -0.647 122.132 122.820 -0.070 0.000 1.969 130 A HA -0.160 4.160 4.320 0.001 0.000 0.218 130 A C 2.506 180.022 177.584 -0.114 0.000 1.169 130 A CA 1.951 53.952 52.037 -0.060 0.000 0.635 130 A CB -0.426 18.566 19.000 -0.012 0.000 0.810 130 A HN 0.363 nan 8.150 nan 0.000 0.445 131 S N -0.468 115.146 115.700 -0.144 0.000 2.371 131 S HA -0.096 4.375 4.470 0.001 0.000 0.224 131 S C 1.889 176.355 174.600 -0.223 0.000 1.029 131 S CA 1.244 59.355 58.200 -0.149 0.000 0.978 131 S CB -0.419 62.720 63.200 -0.102 0.000 0.833 131 S HN 0.332 nan 8.310 nan 0.000 0.466 132 V N 1.934 121.632 119.914 -0.361 0.000 2.332 132 V HA -0.188 3.932 4.120 0.001 0.000 0.248 132 V C 2.429 178.349 176.094 -0.290 0.000 1.055 132 V CA 1.957 64.047 62.300 -0.350 0.000 1.038 132 V CB -0.906 30.632 31.823 -0.475 0.000 0.651 132 V HN 0.429 nan 8.190 nan 0.000 0.450 133 S N -0.582 114.964 115.700 -0.256 0.000 2.382 133 S HA -0.199 4.272 4.470 0.001 0.000 0.228 133 S C 2.077 176.449 174.600 -0.381 0.000 1.027 133 S CA 1.852 59.859 58.200 -0.321 0.000 0.991 133 S CB -0.419 62.703 63.200 -0.130 0.000 0.823 133 S HN 0.689 nan 8.310 nan 0.000 0.469 134 T N 2.213 116.625 114.554 -0.237 0.000 2.684 134 T HA -0.089 4.262 4.350 0.001 0.000 0.267 134 T C 1.931 176.500 174.700 -0.220 0.000 1.036 134 T CA 1.416 63.403 62.100 -0.190 0.000 1.148 134 T CB -0.454 68.341 68.868 -0.122 0.000 0.863 134 T HN 0.206 nan 8.240 nan 0.000 0.436 135 V N 1.399 121.179 119.914 -0.223 0.000 2.343 135 V HA -0.068 4.052 4.120 0.001 0.000 0.247 135 V C 2.367 178.285 176.094 -0.293 0.000 1.051 135 V CA 1.376 63.548 62.300 -0.213 0.000 1.036 135 V CB -0.637 31.082 31.823 -0.173 0.000 0.654 135 V HN 0.455 nan 8.190 nan 0.000 0.451 136 L N 0.693 121.665 121.223 -0.418 0.000 2.465 136 L HA -0.046 4.295 4.340 0.001 0.000 0.224 136 L C 1.995 178.461 176.870 -0.674 0.000 1.145 136 L CA 1.495 56.008 54.840 -0.545 0.000 0.834 136 L CB -0.612 41.029 42.059 -0.697 0.000 0.944 136 L HN 0.567 nan 8.230 nan 0.000 0.451 137 T N -5.531 108.668 114.554 -0.591 0.000 3.174 137 T HA 0.061 4.411 4.350 0.001 0.000 0.269 137 T C 1.459 176.005 174.700 -0.258 0.000 1.017 137 T CA 0.311 62.171 62.100 -0.400 0.000 0.899 137 T CB 0.181 68.956 68.868 -0.154 0.000 1.077 137 T HN 0.247 nan 8.240 nan 0.000 0.552 138 S N 0.960 116.497 115.700 -0.271 0.000 2.558 138 S HA 0.176 4.646 4.470 0.001 0.000 0.217 138 S C 1.385 175.894 174.600 -0.153 0.000 0.975 138 S CA -0.391 57.718 58.200 -0.152 0.000 0.912 138 S CB -0.170 62.952 63.200 -0.130 0.000 0.776 138 S HN 0.275 nan 8.310 nan 0.000 0.526 139 K N 1.008 121.230 120.400 -0.296 0.000 2.440 139 K HA 0.249 4.569 4.320 0.001 0.000 0.206 139 K C -0.836 175.697 176.600 -0.112 0.000 1.025 139 K CA -0.336 55.838 56.287 -0.188 0.000 1.135 139 K CB -0.105 32.217 32.500 -0.296 0.000 0.856 139 K HN 0.489 nan 8.250 nan 0.000 0.502 140 Y N 2.364 122.711 120.300 0.078 0.000 2.578 140 Y HA -0.066 4.485 4.550 0.001 0.000 0.339 140 Y C 1.183 177.151 175.900 0.114 0.000 1.231 140 Y CA 0.125 58.300 58.100 0.124 0.000 1.461 140 Y CB 0.408 38.916 38.460 0.079 0.000 1.323 140 Y HN 0.070 nan 8.280 nan 0.000 0.590 141 R N 0.000 120.659 120.500 0.264 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.178 56.100 0.129 0.000 0.921 141 R CB 0.000 30.329 30.300 0.048 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535