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 1j40_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 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 2 L N 5.100 126.337 121.223 0.024 0.000 2.319 2 L HA 0.539 4.879 4.340 0.001 0.000 0.280 2 L C 0.890 177.772 176.870 0.021 0.000 1.099 2 L CA 0.149 55.010 54.840 0.035 0.000 0.828 2 L CB 1.541 43.639 42.059 0.065 0.000 1.150 2 L HN 0.892 nan 8.230 nan 0.000 0.442 3 S N 2.969 118.677 115.700 0.014 0.000 2.624 3 S HA 0.295 4.765 4.470 0.001 0.000 0.263 3 S C -1.825 172.778 174.600 0.005 0.000 1.287 3 S CA -1.122 57.082 58.200 0.007 0.000 0.990 3 S CB 1.021 64.222 63.200 0.002 0.000 0.950 3 S HN 0.394 nan 8.310 nan 0.000 0.561 4 P HA -0.090 nan 4.420 nan 0.000 0.216 4 P C 1.563 178.861 177.300 -0.003 0.000 1.153 4 P CA 2.076 65.176 63.100 -0.001 0.000 0.858 4 P CB -0.273 31.426 31.700 -0.001 0.000 0.789 5 A N -0.346 122.472 122.820 -0.004 0.000 1.930 5 A HA -0.204 4.116 4.320 0.001 0.000 0.217 5 A C 2.019 179.599 177.584 -0.006 0.000 1.175 5 A CA 1.878 53.911 52.037 -0.006 0.000 0.627 5 A CB -1.357 17.639 19.000 -0.007 0.000 0.815 5 A HN 0.090 nan 8.150 nan 0.000 0.443 6 D N 0.082 120.481 120.400 -0.001 0.000 2.104 6 D HA -0.157 4.484 4.640 0.001 0.000 0.194 6 D C 1.908 178.200 176.300 -0.012 0.000 0.994 6 D CA 1.546 55.548 54.000 0.004 0.000 0.830 6 D CB -0.256 40.558 40.800 0.023 0.000 0.959 6 D HN 0.510 nan 8.370 nan 0.000 0.452 7 K N 0.052 120.444 120.400 -0.013 0.000 2.057 7 K HA -0.057 4.263 4.320 0.001 0.000 0.206 7 K C 2.244 178.818 176.600 -0.043 0.000 1.050 7 K CA 1.088 57.354 56.287 -0.035 0.000 0.935 7 K CB -0.210 32.280 32.500 -0.017 0.000 0.715 7 K HN 0.037 nan 8.250 nan 0.000 0.439 8 T N 1.436 115.976 114.554 -0.024 0.000 2.684 8 T HA -0.163 4.188 4.350 0.001 0.000 0.267 8 T C 1.541 176.230 174.700 -0.017 0.000 1.036 8 T CA 1.776 63.865 62.100 -0.018 0.000 1.148 8 T CB -0.418 68.444 68.868 -0.010 0.000 0.863 8 T HN 0.356 nan 8.240 nan 0.000 0.436 9 N N 0.256 118.946 118.700 -0.016 0.000 2.120 9 N HA -0.077 4.663 4.740 0.001 0.000 0.188 9 N C 1.887 177.390 175.510 -0.011 0.000 1.024 9 N CA 0.905 53.951 53.050 -0.007 0.000 0.852 9 N CB -0.192 38.292 38.487 -0.006 0.000 1.003 9 N HN 0.124 nan 8.380 nan 0.000 0.424 10 V N 1.566 121.442 119.914 -0.063 0.000 2.358 10 V HA -0.212 3.908 4.120 0.001 0.000 0.246 10 V C 2.055 178.091 176.094 -0.096 0.000 1.047 10 V CA 1.603 63.813 62.300 -0.151 0.000 1.035 10 V CB -0.384 31.197 31.823 -0.402 0.000 0.658 10 V HN 0.251 nan 8.190 nan 0.000 0.452 11 K N 0.192 120.544 120.400 -0.081 0.000 2.057 11 K HA -0.144 4.176 4.320 0.001 0.000 0.207 11 K C 2.295 178.915 176.600 0.034 0.000 1.049 11 K CA 1.540 57.816 56.287 -0.019 0.000 0.931 11 K CB -0.419 32.063 32.500 -0.029 0.000 0.714 11 K HN 0.481 nan 8.250 nan 0.000 0.440 12 A N 1.276 124.110 122.820 0.025 0.000 1.873 12 A HA -0.086 4.234 4.320 0.001 0.000 0.215 12 A C 2.340 179.963 177.584 0.066 0.000 1.186 12 A CA 1.802 53.861 52.037 0.036 0.000 0.616 12 A CB -0.670 18.346 19.000 0.026 0.000 0.823 12 A HN 0.333 nan 8.150 nan 0.000 0.442 13 A N -1.733 121.145 122.820 0.096 0.000 1.873 13 A HA -0.143 4.178 4.320 0.001 0.000 0.215 13 A C 2.156 179.854 177.584 0.191 0.000 1.186 13 A CA 1.222 53.347 52.037 0.148 0.000 0.616 13 A CB -0.838 18.276 19.000 0.189 0.000 0.823 13 A HN 0.816 nan 8.150 nan 0.000 0.442 14 W N 0.688 121.979 121.300 -0.015 0.000 2.436 14 W HA -0.086 4.574 4.660 0.001 0.000 0.284 14 W C 2.071 178.584 176.519 -0.009 0.000 1.225 14 W CA 1.124 58.462 57.345 -0.012 0.000 1.271 14 W CB -0.177 29.241 29.460 -0.071 0.000 1.114 14 W HN 0.413 nan 8.180 nan 0.000 0.559 15 G N 0.870 109.714 108.800 0.074 0.000 2.418 15 G HA2 -0.339 3.622 3.960 0.001 0.000 0.217 15 G HA3 -0.339 3.622 3.960 0.001 0.000 0.217 15 G C 1.419 176.280 174.900 -0.065 0.000 1.158 15 G CA 1.316 46.407 45.100 -0.014 0.000 0.771 15 G HN 0.102 nan 8.290 nan 0.000 0.545 16 K N 0.408 120.789 120.400 -0.030 0.000 2.057 16 K HA 0.022 4.342 4.320 0.001 0.000 0.206 16 K C 2.555 179.112 176.600 -0.071 0.000 1.050 16 K CA 0.908 57.181 56.287 -0.024 0.000 0.935 16 K CB -0.734 31.780 32.500 0.023 0.000 0.715 16 K HN 0.146 nan 8.250 nan 0.000 0.439 17 V N 0.118 119.939 119.914 -0.155 0.000 2.278 17 V HA -0.240 3.881 4.120 0.001 0.000 0.251 17 V C 1.802 177.686 176.094 -0.351 0.000 1.062 17 V CA 1.919 64.031 62.300 -0.314 0.000 1.038 17 V CB -1.477 29.952 31.823 -0.657 0.000 0.646 17 V HN 0.715 nan 8.190 nan 0.000 0.447 18 G N -0.118 108.461 108.800 -0.367 0.000 2.622 18 G HA2 -0.356 3.605 3.960 0.001 0.000 0.307 18 G HA3 -0.356 3.605 3.960 0.001 0.000 0.307 18 G C 1.109 175.818 174.900 -0.318 0.000 1.226 18 G CA 0.830 45.771 45.100 -0.265 0.000 0.997 18 G HN 1.273 nan 8.290 nan 0.000 0.551 19 A N -1.078 121.562 122.820 -0.299 0.000 2.178 19 A HA 0.070 4.390 4.320 0.001 0.000 0.218 19 A C 1.767 179.060 177.584 -0.484 0.000 1.157 19 A CA 2.010 53.835 52.037 -0.354 0.000 0.689 19 A CB -0.548 18.244 19.000 -0.347 0.000 0.787 19 A HN 0.728 nan 8.150 nan 0.000 0.465 20 H N -0.749 118.007 119.070 -0.524 0.000 2.547 20 H HA 0.220 4.777 4.556 0.001 0.000 0.266 20 H C 2.248 177.056 175.328 -0.866 0.000 0.988 20 H CA 0.617 56.174 56.048 -0.818 0.000 1.147 20 H CB -0.093 28.818 29.762 -1.418 0.000 1.365 20 H HN 0.578 nan 8.280 nan 0.000 0.589 21 A N 0.928 123.432 122.820 -0.528 0.000 1.883 21 A HA -0.147 4.173 4.320 0.001 0.000 0.217 21 A C 2.782 180.280 177.584 -0.142 0.000 1.186 21 A CA 1.718 53.501 52.037 -0.424 0.000 0.624 21 A CB -1.080 17.739 19.000 -0.302 0.000 0.822 21 A HN 0.457 nan 8.150 nan 0.000 0.444 22 G N -0.684 108.051 108.800 -0.109 0.000 2.402 22 G HA2 -0.249 3.711 3.960 0.001 0.000 0.216 22 G HA3 -0.249 3.711 3.960 0.001 0.000 0.216 22 G C 1.497 176.393 174.900 -0.007 0.000 1.162 22 G CA 1.091 46.178 45.100 -0.022 0.000 0.777 22 G HN 0.691 nan 8.290 nan 0.000 0.539 23 E N -0.533 119.633 120.200 -0.056 0.000 2.085 23 E HA -0.196 4.155 4.350 0.001 0.000 0.194 23 E C 2.109 178.809 176.600 0.167 0.000 0.994 23 E CA 0.987 57.405 56.400 0.029 0.000 0.801 23 E CB -0.243 29.465 29.700 0.015 0.000 0.743 23 E HN 0.472 nan 8.360 nan 0.000 0.453 24 Y N 0.167 120.422 120.300 -0.075 0.000 2.314 24 Y HA 0.048 4.598 4.550 0.001 0.000 0.293 24 Y C 2.528 178.438 175.900 0.015 0.000 1.129 24 Y CA 0.909 58.964 58.100 -0.074 0.000 1.201 24 Y CB -1.221 37.153 38.460 -0.143 0.000 0.999 24 Y HN 0.176 nan 8.280 nan 0.000 0.541 25 G N -0.198 108.723 108.800 0.202 0.000 2.421 25 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 25 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 25 G C 1.970 176.909 174.900 0.066 0.000 1.171 25 G CA 1.226 46.410 45.100 0.140 0.000 0.775 25 G HN 0.438 nan 8.290 nan 0.000 0.543 26 A N 0.602 123.464 122.820 0.071 0.000 1.930 26 A HA -0.003 4.317 4.320 0.001 0.000 0.217 26 A C 2.149 179.768 177.584 0.058 0.000 1.175 26 A CA 1.989 54.062 52.037 0.060 0.000 0.627 26 A CB -0.451 18.584 19.000 0.058 0.000 0.815 26 A HN 0.491 nan 8.150 nan 0.000 0.443 27 E N -0.027 120.222 120.200 0.082 0.000 2.077 27 E HA -0.138 4.213 4.350 0.001 0.000 0.193 27 E C 2.119 178.732 176.600 0.022 0.000 0.989 27 E CA 1.076 57.520 56.400 0.074 0.000 0.800 27 E CB -0.266 29.496 29.700 0.103 0.000 0.746 27 E HN 0.528 nan 8.360 nan 0.000 0.452 28 A N 1.032 123.859 122.820 0.012 0.000 1.902 28 A HA -0.162 4.158 4.320 0.001 0.000 0.217 28 A C 2.207 179.724 177.584 -0.111 0.000 1.181 28 A CA 1.239 53.256 52.037 -0.033 0.000 0.623 28 A CB -0.693 18.307 19.000 0.000 0.000 0.818 28 A HN 0.313 nan 8.150 nan 0.000 0.443 29 L N -0.864 120.268 121.223 -0.151 0.000 2.012 29 L HA -0.237 4.104 4.340 0.001 0.000 0.210 29 L C 2.682 179.284 176.870 -0.448 0.000 1.073 29 L CA 1.987 56.592 54.840 -0.392 0.000 0.748 29 L CB -0.536 41.380 42.059 -0.239 0.000 0.891 29 L HN 0.619 nan 8.230 nan 0.000 0.431 30 E N 0.370 120.529 120.200 -0.068 0.000 2.058 30 E HA -0.261 4.089 4.350 0.001 0.000 0.194 30 E C 2.355 178.972 176.600 0.030 0.000 0.997 30 E CA 1.336 57.794 56.400 0.097 0.000 0.801 30 E CB 0.051 29.838 29.700 0.145 0.000 0.746 30 E HN 0.333 nan 8.360 nan 0.000 0.450 31 R N -0.063 120.423 120.500 -0.024 0.000 2.091 31 R HA -0.144 4.196 4.340 0.001 0.000 0.238 31 R C 2.568 178.850 176.300 -0.030 0.000 1.136 31 R CA 1.753 57.835 56.100 -0.030 0.000 0.959 31 R CB -0.365 29.909 30.300 -0.045 0.000 0.856 31 R HN 0.372 nan 8.270 nan 0.000 0.437 32 M N 0.048 119.605 119.600 -0.071 0.000 2.086 32 M HA -0.170 4.310 4.480 0.001 0.000 0.261 32 M C 1.409 177.738 176.300 0.048 0.000 1.067 32 M CA 1.808 57.121 55.300 0.021 0.000 1.116 32 M CB -0.040 32.447 32.600 -0.189 0.000 1.348 32 M HN 0.018 nan 8.290 nan 0.000 0.407 33 F N 0.703 120.701 119.950 0.081 0.000 2.171 33 F HA -0.158 4.369 4.527 0.001 0.000 0.300 33 F C 2.089 177.909 175.800 0.033 0.000 1.090 33 F CA 1.204 59.237 58.000 0.056 0.000 1.293 33 F CB -1.076 37.925 39.000 0.002 0.000 1.013 33 F HN 0.159 nan 8.300 nan 0.000 0.486 34 L N -1.552 119.770 121.223 0.165 0.000 2.131 34 L HA -0.127 4.213 4.340 0.001 0.000 0.206 34 L C 2.355 179.187 176.870 -0.063 0.000 1.087 34 L CA 1.071 55.943 54.840 0.053 0.000 0.767 34 L CB -0.699 41.375 42.059 0.025 0.000 0.917 34 L HN 0.000 nan 8.230 nan 0.000 0.441 35 S N -0.904 114.679 115.700 -0.195 0.000 2.425 35 S HA 0.085 4.555 4.470 0.001 0.000 0.225 35 S C 0.253 174.401 174.600 -0.753 0.000 1.024 35 S CA 0.649 58.503 58.200 -0.576 0.000 0.951 35 S CB 0.119 62.758 63.200 -0.935 0.000 0.796 35 S HN 0.178 nan 8.310 nan 0.000 0.498 36 F N 0.653 120.656 119.950 0.089 0.000 2.660 36 F HA 0.407 4.935 4.527 0.001 0.000 0.352 36 F C -2.391 173.490 175.800 0.136 0.000 1.257 36 F CA -2.450 55.608 58.000 0.097 0.000 1.200 36 F CB 1.022 40.075 39.000 0.089 0.000 1.473 36 F HN -0.066 nan 8.300 nan 0.000 0.561 37 P HA -0.165 nan 4.420 nan 0.000 0.219 37 P C 1.814 179.238 177.300 0.208 0.000 1.146 37 P CA 1.671 64.886 63.100 0.191 0.000 0.808 37 P CB -0.064 31.704 31.700 0.113 0.000 0.779 38 T N -3.632 111.048 114.554 0.211 0.000 2.849 38 T HA -0.177 4.173 4.350 0.001 0.000 0.270 38 T C 1.698 176.547 174.700 0.248 0.000 1.066 38 T CA 1.925 64.133 62.100 0.180 0.000 1.130 38 T CB -1.824 67.139 68.868 0.158 0.000 0.864 38 T HN 0.243 nan 8.240 nan 0.000 0.481 39 T N 0.073 114.840 114.554 0.356 0.000 3.007 39 T HA 0.034 4.385 4.350 0.001 0.000 0.270 39 T C 1.755 176.836 174.700 0.636 0.000 1.107 39 T CA 0.649 63.052 62.100 0.504 0.000 1.118 39 T CB -0.479 68.648 68.868 0.432 0.000 0.889 39 T HN 0.473 nan 8.240 nan 0.000 0.506 40 K N 1.339 122.002 120.400 0.438 0.000 2.362 40 K HA -0.037 4.283 4.320 0.001 0.000 0.200 40 K C 2.557 179.264 176.600 0.179 0.000 1.046 40 K CA 1.429 57.868 56.287 0.253 0.000 0.952 40 K CB -0.418 32.122 32.500 0.066 0.000 0.753 40 K HN 0.686 nan 8.250 nan 0.000 0.466 41 T N -1.642 112.961 114.554 0.081 0.000 2.929 41 T HA -0.163 4.187 4.350 0.001 0.000 0.271 41 T C 1.471 176.015 174.700 -0.260 0.000 1.085 41 T CA 0.915 62.933 62.100 -0.137 0.000 1.125 41 T CB -0.328 68.369 68.868 -0.286 0.000 0.874 41 T HN 0.186 nan 8.240 nan 0.000 0.494 42 Y N 0.098 120.415 120.300 0.028 0.000 2.490 42 Y HA 0.407 4.957 4.550 0.001 0.000 0.281 42 Y C 0.460 176.028 175.900 -0.553 0.000 1.174 42 Y CA -0.784 57.160 58.100 -0.261 0.000 1.295 42 Y CB -0.027 38.206 38.460 -0.378 0.000 1.062 42 Y HN 0.256 nan 8.280 nan 0.000 0.522 43 F N -0.040 119.887 119.950 -0.038 0.000 2.688 43 F HA 0.334 4.862 4.527 0.001 0.000 0.376 43 F C -1.752 173.968 175.800 -0.134 0.000 1.428 43 F CA -2.084 55.747 58.000 -0.281 0.000 1.156 43 F CB 0.534 39.148 39.000 -0.642 0.000 1.141 43 F HN -0.124 nan 8.300 nan 0.000 0.521 44 P HA -0.193 nan 4.420 nan 0.000 0.222 44 P C 1.093 178.512 177.300 0.199 0.000 1.147 44 P CA 1.622 64.805 63.100 0.139 0.000 0.790 44 P CB -0.131 31.625 31.700 0.092 0.000 0.780 45 H N -3.192 115.953 119.070 0.124 0.000 2.539 45 H HA 0.216 4.772 4.556 0.001 0.000 0.269 45 H C 0.014 175.545 175.328 0.339 0.000 0.980 45 H CA -0.598 55.562 56.048 0.186 0.000 1.152 45 H CB -0.698 29.166 29.762 0.170 0.000 1.407 45 H HN -0.002 nan 8.280 nan 0.000 0.564 46 F N 2.282 122.044 119.950 -0.314 0.000 2.425 46 F HA 0.217 4.744 4.527 0.001 0.000 0.331 46 F C 0.385 176.093 175.800 -0.153 0.000 1.085 46 F CA -1.783 56.065 58.000 -0.254 0.000 1.028 46 F CB 1.366 40.196 39.000 -0.282 0.000 1.177 46 F HN 0.004 nan 8.300 nan 0.000 0.487 47 D N 2.915 123.299 120.400 -0.027 0.000 2.371 47 D HA 0.146 4.787 4.640 0.001 0.000 0.256 47 D C 0.304 176.581 176.300 -0.039 0.000 1.193 47 D CA 0.389 54.365 54.000 -0.040 0.000 0.881 47 D CB 0.532 41.291 40.800 -0.068 0.000 1.143 47 D HN 0.508 nan 8.370 nan 0.000 0.473 48 L N 2.617 123.797 121.223 -0.071 0.000 2.640 48 L HA 0.126 4.467 4.340 0.001 0.000 0.230 48 L C 1.098 177.950 176.870 -0.031 0.000 1.123 48 L CA -0.319 54.434 54.840 -0.145 0.000 0.900 48 L CB -0.246 41.569 42.059 -0.408 0.000 1.146 48 L HN 0.360 nan 8.230 nan 0.000 0.484 49 S N -1.698 114.001 115.700 -0.002 0.000 2.608 49 S HA 0.043 4.514 4.470 0.001 0.000 0.261 49 S C 0.102 174.751 174.600 0.081 0.000 1.314 49 S CA -0.430 57.799 58.200 0.049 0.000 0.992 49 S CB 0.514 63.736 63.200 0.038 0.000 0.935 49 S HN 0.277 nan 8.310 nan 0.000 0.564 50 H N 0.274 119.359 119.070 0.026 0.000 3.001 50 H HA 0.373 4.929 4.556 0.001 0.000 0.334 50 H C 1.621 176.962 175.328 0.023 0.000 1.034 50 H CA 1.732 57.799 56.048 0.032 0.000 1.420 50 H CB -0.170 29.607 29.762 0.025 0.000 1.405 50 H HN 1.230 nan 8.280 nan 0.000 0.593 51 G N 3.094 111.594 108.800 -0.499 0.000 2.143 51 G HA2 -0.313 3.647 3.960 0.001 0.000 0.249 51 G HA3 -0.313 3.647 3.960 0.001 0.000 0.249 51 G C 0.388 175.206 174.900 -0.137 0.000 0.981 51 G CA 0.434 45.352 45.100 -0.303 0.000 0.665 51 G HN 0.879 nan 8.290 nan 0.000 0.528 52 S N 0.243 115.883 115.700 -0.101 0.000 2.525 52 S HA 0.562 5.033 4.470 0.001 0.000 0.285 52 S C 1.899 176.449 174.600 -0.084 0.000 1.283 52 S CA 0.686 58.839 58.200 -0.078 0.000 1.072 52 S CB 0.920 64.085 63.200 -0.058 0.000 0.867 52 S HN 1.655 nan 8.310 nan 0.000 0.492 53 A N 4.845 127.609 122.820 -0.094 0.000 1.940 53 A HA -0.140 4.181 4.320 0.001 0.000 0.219 53 A C 2.152 179.662 177.584 -0.122 0.000 1.176 53 A CA 1.741 53.725 52.037 -0.089 0.000 0.631 53 A CB -0.674 18.277 19.000 -0.082 0.000 0.814 53 A HN 0.940 nan 8.150 nan 0.000 0.446 54 Q N -0.739 118.917 119.800 -0.239 0.000 2.079 54 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 54 Q C 2.134 178.018 176.000 -0.193 0.000 0.974 54 Q CA 1.606 57.126 55.803 -0.472 0.000 0.840 54 Q CB -0.251 27.821 28.738 -1.110 0.000 0.898 54 Q HN 0.495 nan 8.270 nan 0.000 0.430 55 V N 1.144 121.046 119.914 -0.019 0.000 2.358 55 V HA -0.256 3.865 4.120 0.001 0.000 0.246 55 V C 2.003 178.195 176.094 0.163 0.000 1.047 55 V CA 1.689 64.121 62.300 0.219 0.000 1.035 55 V CB -0.390 31.558 31.823 0.208 0.000 0.658 55 V HN 0.290 nan 8.190 nan 0.000 0.452 56 K N 0.251 120.688 120.400 0.060 0.000 2.026 56 K HA -0.120 4.200 4.320 0.001 0.000 0.208 56 K C 2.272 178.915 176.600 0.072 0.000 1.048 56 K CA 1.538 57.851 56.287 0.044 0.000 0.929 56 K CB -0.680 31.819 32.500 -0.002 0.000 0.713 56 K HN 0.550 nan 8.250 nan 0.000 0.439 57 G N 0.464 109.308 108.800 0.072 0.000 2.418 57 G HA2 -0.300 3.661 3.960 0.001 0.000 0.217 57 G HA3 -0.300 3.661 3.960 0.001 0.000 0.217 57 G C 1.350 176.373 174.900 0.204 0.000 1.158 57 G CA 1.193 46.353 45.100 0.101 0.000 0.771 57 G HN 0.337 nan 8.290 nan 0.000 0.545 58 H N 0.900 120.076 119.070 0.177 0.000 2.363 58 H HA 0.045 4.602 4.556 0.001 0.000 0.301 58 H C 2.674 178.121 175.328 0.198 0.000 1.074 58 H CA 1.670 57.876 56.048 0.265 0.000 1.354 58 H CB -0.700 29.339 29.762 0.462 0.000 1.397 58 H HN 0.194 nan 8.280 nan 0.000 0.516 59 G N 0.379 109.215 108.800 0.059 0.000 2.469 59 G HA2 -0.342 3.619 3.960 0.001 0.000 0.219 59 G HA3 -0.342 3.619 3.960 0.001 0.000 0.219 59 G C 1.798 176.716 174.900 0.030 0.000 1.150 59 G CA 1.167 46.260 45.100 -0.011 0.000 0.763 59 G HN 0.381 nan 8.290 nan 0.000 0.561 60 K N 0.870 121.308 120.400 0.063 0.000 2.057 60 K HA 0.018 4.339 4.320 0.001 0.000 0.207 60 K C 2.403 179.058 176.600 0.092 0.000 1.049 60 K CA 1.344 57.674 56.287 0.071 0.000 0.931 60 K CB -0.298 32.239 32.500 0.061 0.000 0.714 60 K HN 0.297 nan 8.250 nan 0.000 0.440 61 K N -0.330 120.135 120.400 0.109 0.000 2.026 61 K HA -0.091 4.230 4.320 0.001 0.000 0.208 61 K C 1.980 178.645 176.600 0.109 0.000 1.048 61 K CA 1.541 57.909 56.287 0.134 0.000 0.929 61 K CB -0.234 32.396 32.500 0.217 0.000 0.713 61 K HN -0.060 nan 8.250 nan 0.000 0.439 62 V N 1.404 121.337 119.914 0.032 0.000 2.261 62 V HA -0.277 3.843 4.120 0.001 0.000 0.246 62 V C 2.367 178.522 176.094 0.101 0.000 1.047 62 V CA 2.121 64.434 62.300 0.021 0.000 1.015 62 V CB -0.752 31.006 31.823 -0.108 0.000 0.642 62 V HN 0.387 nan 8.190 nan 0.000 0.446 63 A N -0.149 122.765 122.820 0.156 0.000 1.908 63 A HA -0.264 4.056 4.320 0.001 0.000 0.218 63 A C 1.977 179.749 177.584 0.312 0.000 1.181 63 A CA 2.121 54.351 52.037 0.322 0.000 0.627 63 A CB -0.649 18.531 19.000 0.300 0.000 0.818 63 A HN 0.553 nan 8.150 nan 0.000 0.445 64 D N -0.056 120.464 120.400 0.201 0.000 2.144 64 D HA -0.004 4.637 4.640 0.001 0.000 0.200 64 D C 2.201 178.598 176.300 0.161 0.000 0.978 64 D CA 1.372 55.479 54.000 0.179 0.000 0.833 64 D CB -0.400 40.478 40.800 0.130 0.000 0.961 64 D HN 0.427 nan 8.370 nan 0.000 0.470 65 A N 0.575 123.474 122.820 0.133 0.000 1.933 65 A HA -0.110 4.211 4.320 0.001 0.000 0.218 65 A C 2.345 179.976 177.584 0.077 0.000 1.175 65 A CA 0.842 52.940 52.037 0.103 0.000 0.628 65 A CB -0.677 18.380 19.000 0.094 0.000 0.814 65 A HN 0.206 nan 8.150 nan 0.000 0.444 66 L N -0.931 120.322 121.223 0.051 0.000 2.056 66 L HA -0.141 4.199 4.340 0.001 0.000 0.207 66 L C 2.772 179.607 176.870 -0.059 0.000 1.078 66 L CA 1.671 56.472 54.840 -0.065 0.000 0.749 66 L CB -0.975 40.888 42.059 -0.327 0.000 0.901 66 L HN 0.320 nan 8.230 nan 0.000 0.433 67 T N -0.516 114.127 114.554 0.148 0.000 2.720 67 T HA -0.219 4.132 4.350 0.001 0.000 0.268 67 T C 1.696 176.492 174.700 0.160 0.000 1.037 67 T CA 1.915 64.178 62.100 0.272 0.000 1.144 67 T CB -0.350 68.755 68.868 0.395 0.000 0.864 67 T HN 0.289 nan 8.240 nan 0.000 0.444 68 N N 1.192 119.986 118.700 0.157 0.000 2.120 68 N HA -0.043 4.697 4.740 0.001 0.000 0.188 68 N C 1.886 177.517 175.510 0.201 0.000 1.024 68 N CA 1.415 54.575 53.050 0.183 0.000 0.852 68 N CB -0.410 38.177 38.487 0.168 0.000 1.003 68 N HN 0.364 nan 8.380 nan 0.000 0.424 69 A N -0.153 122.763 122.820 0.159 0.000 1.902 69 A HA -0.062 4.259 4.320 0.001 0.000 0.217 69 A C 2.385 180.097 177.584 0.215 0.000 1.181 69 A CA 1.518 53.670 52.037 0.192 0.000 0.623 69 A CB -0.856 18.241 19.000 0.163 0.000 0.818 69 A HN 0.178 nan 8.150 nan 0.000 0.443 70 V N -0.094 119.886 119.914 0.110 0.000 2.343 70 V HA -0.260 3.860 4.120 0.001 0.000 0.247 70 V C 3.034 179.117 176.094 -0.020 0.000 1.051 70 V CA 1.920 64.185 62.300 -0.060 0.000 1.036 70 V CB -1.215 30.501 31.823 -0.179 0.000 0.654 70 V HN 0.611 nan 8.190 nan 0.000 0.451 71 A N -1.409 121.407 122.820 -0.006 0.000 1.972 71 A HA -0.185 4.136 4.320 0.001 0.000 0.219 71 A C 1.636 179.038 177.584 -0.304 0.000 1.169 71 A CA 1.407 53.361 52.037 -0.138 0.000 0.635 71 A CB -0.454 18.459 19.000 -0.145 0.000 0.810 71 A HN 0.704 nan 8.150 nan 0.000 0.446 72 H N -1.220 117.876 119.070 0.044 0.000 2.502 72 H HA 0.226 4.783 4.556 0.001 0.000 0.268 72 H C 1.145 176.501 175.328 0.047 0.000 1.177 72 H CA 0.059 56.130 56.048 0.039 0.000 0.961 72 H CB 0.416 30.199 29.762 0.036 0.000 1.737 72 H HN 0.217 nan 8.280 nan 0.000 0.569 73 V N 0.533 120.509 119.914 0.102 0.000 2.720 73 V HA -0.172 3.948 4.120 0.001 0.000 0.256 73 V C 1.091 177.240 176.094 0.092 0.000 1.082 73 V CA 1.878 64.245 62.300 0.112 0.000 1.101 73 V CB 0.097 31.954 31.823 0.057 0.000 0.693 73 V HN 0.429 nan 8.190 nan 0.000 0.479 74 D N -0.571 119.874 120.400 0.076 0.000 2.340 74 D HA 0.088 4.728 4.640 0.001 0.000 0.217 74 D C 0.301 176.637 176.300 0.060 0.000 1.081 74 D CA 0.424 54.459 54.000 0.058 0.000 0.842 74 D CB 0.547 41.372 40.800 0.042 0.000 0.934 74 D HN 0.520 nan 8.370 nan 0.000 0.511 75 D N -0.173 120.277 120.400 0.083 0.000 3.007 75 D HA 0.138 4.778 4.640 0.001 0.000 0.363 75 D C 1.469 177.794 176.300 0.041 0.000 1.474 75 D CA -0.061 53.974 54.000 0.058 0.000 0.767 75 D CB 0.183 41.026 40.800 0.072 0.000 1.227 75 D HN -0.171 nan 8.370 nan 0.000 0.471 76 M N -0.068 119.556 119.600 0.039 0.000 2.159 76 M HA 0.007 4.488 4.480 0.001 0.000 0.263 76 M C -0.822 175.463 176.300 -0.026 0.000 1.063 76 M CA 1.463 56.773 55.300 0.016 0.000 1.110 76 M CB -1.160 31.441 32.600 0.002 0.000 1.374 76 M HN 0.060 nan 8.290 nan 0.000 0.411 77 P HA -0.132 nan 4.420 nan 0.000 0.216 77 P C 0.856 178.133 177.300 -0.039 0.000 1.150 77 P CA 1.258 64.331 63.100 -0.046 0.000 0.843 77 P CB -0.162 31.514 31.700 -0.040 0.000 0.787 78 N N -0.999 117.680 118.700 -0.035 0.000 2.290 78 N HA 0.005 4.745 4.740 0.001 0.000 0.179 78 N C 1.704 177.172 175.510 -0.071 0.000 1.016 78 N CA 1.151 54.175 53.050 -0.044 0.000 0.871 78 N CB -0.712 37.750 38.487 -0.040 0.000 0.987 78 N HN 0.030 nan 8.380 nan 0.000 0.431 79 A N 0.926 123.690 122.820 -0.094 0.000 1.972 79 A HA 0.006 4.326 4.320 0.001 0.000 0.219 79 A C 1.915 179.460 177.584 -0.065 0.000 1.169 79 A CA 0.931 52.881 52.037 -0.146 0.000 0.635 79 A CB -0.421 18.482 19.000 -0.162 0.000 0.810 79 A HN 0.202 nan 8.150 nan 0.000 0.446 80 L N -0.851 120.350 121.223 -0.038 0.000 2.700 80 L HA 0.137 4.478 4.340 0.001 0.000 0.234 80 L C 2.197 179.059 176.870 -0.013 0.000 1.156 80 L CA 0.232 55.060 54.840 -0.021 0.000 0.946 80 L CB 0.139 42.173 42.059 -0.043 0.000 1.216 80 L HN 0.342 nan 8.230 nan 0.000 0.493 81 S N 0.631 116.321 115.700 -0.016 0.000 2.359 81 S HA -0.223 4.247 4.470 0.001 0.000 0.224 81 S C 2.236 176.849 174.600 0.022 0.000 1.035 81 S CA 1.699 59.896 58.200 -0.004 0.000 1.018 81 S CB 0.081 63.277 63.200 -0.007 0.000 0.876 81 S HN 0.540 nan 8.310 nan 0.000 0.448 82 A N 0.910 123.747 122.820 0.029 0.000 1.933 82 A HA -0.007 4.313 4.320 0.001 0.000 0.218 82 A C 2.102 179.732 177.584 0.076 0.000 1.175 82 A CA 1.542 53.610 52.037 0.051 0.000 0.628 82 A CB -0.747 18.280 19.000 0.045 0.000 0.814 82 A HN 0.531 nan 8.150 nan 0.000 0.444 83 L N -0.271 121.003 121.223 0.085 0.000 2.056 83 L HA -0.058 4.282 4.340 0.001 0.000 0.207 83 L C 2.594 179.582 176.870 0.196 0.000 1.078 83 L CA 2.466 57.398 54.840 0.154 0.000 0.749 83 L CB -0.711 41.433 42.059 0.141 0.000 0.901 83 L HN 0.348 nan 8.230 nan 0.000 0.433 84 S N -1.003 114.745 115.700 0.081 0.000 2.402 84 S HA -0.177 4.293 4.470 0.001 0.000 0.229 84 S C 1.690 176.315 174.600 0.042 0.000 1.021 84 S CA 1.346 59.575 58.200 0.047 0.000 0.974 84 S CB -0.428 62.752 63.200 -0.033 0.000 0.800 84 S HN 0.559 nan 8.310 nan 0.000 0.484 85 D N 1.079 121.498 120.400 0.032 0.000 2.117 85 D HA -0.068 4.572 4.640 0.001 0.000 0.197 85 D C 1.853 178.147 176.300 -0.010 0.000 0.987 85 D CA 0.850 54.851 54.000 0.000 0.000 0.829 85 D CB -0.490 40.382 40.800 0.120 0.000 0.961 85 D HN 0.364 nan 8.370 nan 0.000 0.460 86 L N 0.480 121.744 121.223 0.068 0.000 2.056 86 L HA -0.133 4.208 4.340 0.001 0.000 0.207 86 L C 2.195 179.054 176.870 -0.019 0.000 1.078 86 L CA 1.723 56.587 54.840 0.040 0.000 0.749 86 L CB -0.454 41.632 42.059 0.045 0.000 0.901 86 L HN 0.144 nan 8.230 nan 0.000 0.433 87 H N -0.912 118.163 119.070 0.009 0.000 2.321 87 H HA -0.061 4.495 4.556 0.001 0.000 0.300 87 H C 2.046 177.319 175.328 -0.091 0.000 1.087 87 H CA 1.461 57.544 56.048 0.058 0.000 1.319 87 H CB 0.006 29.893 29.762 0.209 0.000 1.379 87 H HN 0.506 nan 8.280 nan 0.000 0.501 88 A N 0.340 123.112 122.820 -0.080 0.000 1.969 88 A HA -0.142 4.178 4.320 0.001 0.000 0.218 88 A C 1.681 179.000 177.584 -0.442 0.000 1.169 88 A CA 1.404 53.197 52.037 -0.407 0.000 0.635 88 A CB -0.482 18.261 19.000 -0.428 0.000 0.810 88 A HN 0.530 nan 8.150 nan 0.000 0.445 89 H N -2.588 116.435 119.070 -0.078 0.000 2.639 89 H HA 0.242 4.799 4.556 0.001 0.000 0.267 89 H C 1.922 177.197 175.328 -0.087 0.000 0.958 89 H CA 0.903 56.904 56.048 -0.077 0.000 1.221 89 H CB 0.562 30.303 29.762 -0.036 0.000 1.446 89 H HN 0.407 nan 8.280 nan 0.000 0.512 90 K N 0.589 120.980 120.400 -0.015 0.000 2.363 90 K HA 0.134 4.455 4.320 0.001 0.000 0.215 90 K C 1.581 178.116 176.600 -0.107 0.000 1.179 90 K CA 0.110 56.365 56.287 -0.053 0.000 0.856 90 K CB 0.341 32.812 32.500 -0.048 0.000 1.371 90 K HN 0.052 nan 8.250 nan 0.000 0.455 91 L N 0.992 122.120 121.223 -0.159 0.000 2.027 91 L HA 0.011 4.351 4.340 0.001 0.000 0.206 91 L C 0.606 177.405 176.870 -0.118 0.000 1.074 91 L CA 1.058 55.782 54.840 -0.193 0.000 0.745 91 L CB -0.416 41.425 42.059 -0.364 0.000 0.898 91 L HN 0.303 nan 8.230 nan 0.000 0.433 92 R N -0.752 119.664 120.500 -0.141 0.000 3.422 92 R HA -0.131 4.209 4.340 0.001 0.000 0.267 92 R C -0.562 175.755 176.300 0.029 0.000 1.074 92 R CA -0.146 55.835 56.100 -0.197 0.000 0.718 92 R CB -2.227 27.969 30.300 -0.173 0.000 1.157 92 R HN 0.113 nan 8.270 nan 0.000 0.440 93 V N 1.404 121.355 119.914 0.063 0.000 2.521 93 V HA -0.018 4.102 4.120 0.001 0.000 0.286 93 V C 1.241 177.505 176.094 0.285 0.000 1.034 93 V CA -0.014 62.185 62.300 -0.168 0.000 1.045 93 V CB 1.082 32.648 31.823 -0.428 0.000 0.974 93 V HN 0.188 nan 8.190 nan 0.000 0.480 94 D N 6.610 127.176 120.400 0.276 0.000 2.488 94 D HA 0.016 4.656 4.640 0.001 0.000 0.238 94 D C -1.552 174.937 176.300 0.315 0.000 1.138 94 D CA -1.109 53.084 54.000 0.320 0.000 0.873 94 D CB 1.806 42.770 40.800 0.272 0.000 1.183 94 D HN 0.265 nan 8.370 nan 0.000 0.458 95 P HA -0.180 nan 4.420 nan 0.000 0.218 95 P C 1.525 178.948 177.300 0.207 0.000 1.146 95 P CA 1.028 64.227 63.100 0.165 0.000 0.813 95 P CB 0.043 31.699 31.700 -0.072 0.000 0.778 96 V N -2.442 117.550 119.914 0.129 0.000 2.490 96 V HA -0.279 3.841 4.120 0.001 0.000 0.250 96 V C 1.585 177.705 176.094 0.043 0.000 1.061 96 V CA 2.217 64.555 62.300 0.064 0.000 1.064 96 V CB -1.955 29.891 31.823 0.039 0.000 0.670 96 V HN 0.047 nan 8.190 nan 0.000 0.461 97 N N 0.480 119.218 118.700 0.062 0.000 2.309 97 N HA 0.005 4.745 4.740 0.001 0.000 0.182 97 N C 1.435 176.857 175.510 -0.146 0.000 1.018 97 N CA 1.619 54.630 53.050 -0.066 0.000 0.876 97 N CB -0.473 37.939 38.487 -0.125 0.000 0.972 97 N HN 0.559 nan 8.380 nan 0.000 0.434 98 F N 1.378 121.283 119.950 -0.074 0.000 2.186 98 F HA -0.031 4.496 4.527 0.001 0.000 0.299 98 F C 2.007 177.755 175.800 -0.086 0.000 1.090 98 F CA 0.957 58.906 58.000 -0.084 0.000 1.307 98 F CB -0.120 38.809 39.000 -0.117 0.000 1.019 98 F HN -0.036 nan 8.300 nan 0.000 0.489 99 K N 0.217 120.666 120.400 0.081 0.000 2.148 99 K HA -0.097 4.223 4.320 0.001 0.000 0.204 99 K C 1.989 178.555 176.600 -0.057 0.000 1.050 99 K CA 1.119 57.409 56.287 0.005 0.000 0.942 99 K CB -0.381 32.102 32.500 -0.028 0.000 0.724 99 K HN 0.316 nan 8.250 nan 0.000 0.446 100 L N 0.540 121.663 121.223 -0.167 0.000 2.027 100 L HA -0.168 4.173 4.340 0.001 0.000 0.206 100 L C 2.431 179.255 176.870 -0.077 0.000 1.074 100 L CA 0.536 55.180 54.840 -0.326 0.000 0.745 100 L CB -0.470 41.249 42.059 -0.566 0.000 0.898 100 L HN 0.129 nan 8.230 nan 0.000 0.433 101 L N -0.480 120.698 121.223 -0.074 0.000 2.046 101 L HA -0.148 4.192 4.340 0.001 0.000 0.208 101 L C 2.603 179.477 176.870 0.007 0.000 1.077 101 L CA 1.701 56.511 54.840 -0.050 0.000 0.747 101 L CB -0.523 41.470 42.059 -0.110 0.000 0.896 101 L HN 0.079 nan 8.230 nan 0.000 0.432 102 S N -1.204 114.515 115.700 0.032 0.000 2.359 102 S HA -0.298 4.172 4.470 0.001 0.000 0.224 102 S C 1.954 176.619 174.600 0.109 0.000 1.035 102 S CA 1.548 59.788 58.200 0.066 0.000 1.018 102 S CB -0.675 62.565 63.200 0.067 0.000 0.876 102 S HN 0.779 nan 8.310 nan 0.000 0.448 103 H N 0.605 119.698 119.070 0.038 0.000 2.352 103 H HA -0.084 4.472 4.556 0.001 0.000 0.299 103 H C 2.099 177.473 175.328 0.077 0.000 1.097 103 H CA 1.831 57.923 56.048 0.074 0.000 1.311 103 H CB -0.786 29.018 29.762 0.071 0.000 1.377 103 H HN 0.378 nan 8.280 nan 0.000 0.504 104 C N 0.065 119.337 119.300 -0.047 0.000 2.435 104 C HA -0.026 4.434 4.460 0.001 0.000 0.279 104 C C 2.938 177.865 174.990 -0.104 0.000 1.321 104 C CA 0.721 59.672 59.018 -0.111 0.000 1.752 104 C CB -1.129 26.621 27.740 0.017 0.000 1.959 104 C HN 0.555 nan 8.230 nan 0.000 0.500 105 L N 0.172 121.377 121.223 -0.029 0.000 2.056 105 L HA -0.144 4.196 4.340 0.001 0.000 0.207 105 L C 2.535 179.400 176.870 -0.008 0.000 1.078 105 L CA 1.350 56.208 54.840 0.029 0.000 0.749 105 L CB -0.528 41.590 42.059 0.100 0.000 0.901 105 L HN 0.363 nan 8.230 nan 0.000 0.433 106 L N -1.172 120.034 121.223 -0.028 0.000 2.046 106 L HA -0.203 4.137 4.340 0.001 0.000 0.208 106 L C 2.539 179.189 176.870 -0.367 0.000 1.077 106 L CA 0.892 55.688 54.840 -0.074 0.000 0.747 106 L CB -0.629 41.468 42.059 0.063 0.000 0.896 106 L HN 0.066 nan 8.230 nan 0.000 0.432 107 V N -0.419 119.278 119.914 -0.362 0.000 2.295 107 V HA -0.292 3.829 4.120 0.001 0.000 0.246 107 V C 2.589 178.466 176.094 -0.361 0.000 1.049 107 V CA 2.382 64.448 62.300 -0.389 0.000 1.024 107 V CB -0.763 30.844 31.823 -0.361 0.000 0.648 107 V HN 0.488 nan 8.190 nan 0.000 0.447 108 T N 0.578 114.974 114.554 -0.262 0.000 2.684 108 T HA -0.190 4.160 4.350 0.001 0.000 0.267 108 T C 1.870 176.393 174.700 -0.295 0.000 1.036 108 T CA 1.775 63.742 62.100 -0.222 0.000 1.148 108 T CB -0.344 68.447 68.868 -0.128 0.000 0.863 108 T HN 0.308 nan 8.240 nan 0.000 0.436 109 L N 0.671 121.715 121.223 -0.297 0.000 2.046 109 L HA -0.085 4.255 4.340 0.001 0.000 0.208 109 L C 3.097 179.652 176.870 -0.524 0.000 1.077 109 L CA 1.214 55.883 54.840 -0.283 0.000 0.747 109 L CB -0.768 41.258 42.059 -0.056 0.000 0.896 109 L HN 0.253 nan 8.230 nan 0.000 0.432 110 A N 0.232 122.451 122.820 -1.002 0.000 1.908 110 A HA -0.188 4.132 4.320 0.001 0.000 0.218 110 A C 2.480 179.777 177.584 -0.478 0.000 1.181 110 A CA 1.814 53.222 52.037 -1.048 0.000 0.627 110 A CB -0.678 17.644 19.000 -1.130 0.000 0.818 110 A HN 0.411 nan 8.150 nan 0.000 0.445 111 A N -2.152 120.402 122.820 -0.444 0.000 2.121 111 A HA -0.095 4.225 4.320 0.001 0.000 0.218 111 A C 1.917 179.195 177.584 -0.510 0.000 1.154 111 A CA 1.418 53.197 52.037 -0.430 0.000 0.679 111 A CB -0.579 18.140 19.000 -0.467 0.000 0.795 111 A HN 0.688 nan 8.150 nan 0.000 0.458 112 H N -1.709 117.153 119.070 -0.347 0.000 2.855 112 H HA 0.313 4.870 4.556 0.001 0.000 0.259 112 H C -0.131 175.098 175.328 -0.165 0.000 0.972 112 H CA 0.349 56.215 56.048 -0.305 0.000 1.213 112 H CB 0.454 29.877 29.762 -0.566 0.000 1.451 112 H HN 0.320 nan 8.280 nan 0.000 0.484 113 L N 3.049 124.254 121.223 -0.030 0.000 2.679 113 L HA 0.218 4.558 4.340 0.001 0.000 0.238 113 L C -1.708 175.195 176.870 0.056 0.000 1.330 113 L CA -1.460 53.402 54.840 0.037 0.000 0.935 113 L CB 1.380 43.494 42.059 0.092 0.000 1.243 113 L HN -0.074 nan 8.230 nan 0.000 0.484 114 P HA -0.249 nan 4.420 nan 0.000 0.214 114 P C 1.483 178.829 177.300 0.076 0.000 1.163 114 P CA 1.732 64.856 63.100 0.040 0.000 0.889 114 P CB 0.447 32.152 31.700 0.008 0.000 0.790 115 A N 0.344 123.201 122.820 0.062 0.000 1.968 115 A HA -0.141 4.179 4.320 0.001 0.000 0.217 115 A C 2.033 179.663 177.584 0.077 0.000 1.169 115 A CA 1.406 53.478 52.037 0.059 0.000 0.638 115 A CB -0.758 18.267 19.000 0.042 0.000 0.812 115 A HN 0.201 nan 8.150 nan 0.000 0.446 116 E N -0.934 119.327 120.200 0.102 0.000 2.299 116 E HA -0.008 4.343 4.350 0.001 0.000 0.193 116 E C 0.354 177.049 176.600 0.159 0.000 0.998 116 E CA 0.075 56.543 56.400 0.113 0.000 0.851 116 E CB -0.595 29.172 29.700 0.111 0.000 0.795 116 E HN 0.513 nan 8.360 nan 0.000 0.492 117 F N 4.243 124.210 119.950 0.029 0.000 2.669 117 F HA 0.106 4.633 4.527 0.001 0.000 0.353 117 F C 0.352 176.185 175.800 0.054 0.000 1.192 117 F CA -0.519 57.501 58.000 0.033 0.000 1.317 117 F CB -0.479 38.517 39.000 -0.006 0.000 1.652 117 F HN -0.208 nan 8.300 nan 0.000 0.608 118 T N 0.263 114.776 114.554 -0.068 0.000 2.813 118 T HA 0.202 4.552 4.350 0.001 0.000 0.297 118 T C -1.502 173.099 174.700 -0.165 0.000 1.036 118 T CA -1.453 60.605 62.100 -0.071 0.000 1.044 118 T CB 1.070 69.918 68.868 -0.034 0.000 0.993 118 T HN 0.091 nan 8.240 nan 0.000 0.535 119 P HA -0.081 nan 4.420 nan 0.000 0.216 119 P C 1.676 178.898 177.300 -0.130 0.000 1.153 119 P CA 1.679 64.717 63.100 -0.104 0.000 0.858 119 P CB -0.330 31.333 31.700 -0.062 0.000 0.789 120 A N -0.892 121.873 122.820 -0.092 0.000 1.930 120 A HA -0.129 4.191 4.320 0.001 0.000 0.217 120 A C 2.320 179.859 177.584 -0.075 0.000 1.175 120 A CA 1.634 53.627 52.037 -0.074 0.000 0.627 120 A CB -1.591 17.381 19.000 -0.046 0.000 0.815 120 A HN 0.041 nan 8.150 nan 0.000 0.443 121 V N -0.579 119.278 119.914 -0.095 0.000 2.379 121 V HA -0.259 3.861 4.120 0.001 0.000 0.245 121 V C 2.379 178.407 176.094 -0.111 0.000 1.044 121 V CA 2.114 64.366 62.300 -0.081 0.000 1.036 121 V CB -1.030 30.756 31.823 -0.062 0.000 0.664 121 V HN 0.859 nan 8.190 nan 0.000 0.453 122 H N 0.394 119.178 119.070 -0.476 0.000 2.319 122 H HA -0.217 4.339 4.556 0.001 0.000 0.299 122 H C 2.264 177.493 175.328 -0.164 0.000 1.092 122 H CA 1.554 57.269 56.048 -0.555 0.000 1.302 122 H CB 0.085 29.358 29.762 -0.816 0.000 1.373 122 H HN 0.413 nan 8.280 nan 0.000 0.497 123 A N 0.220 122.994 122.820 -0.076 0.000 1.883 123 A HA -0.195 4.126 4.320 0.001 0.000 0.217 123 A C 2.612 180.207 177.584 0.019 0.000 1.186 123 A CA 1.967 53.961 52.037 -0.071 0.000 0.624 123 A CB -0.848 18.090 19.000 -0.103 0.000 0.822 123 A HN 0.523 nan 8.150 nan 0.000 0.444 124 S N -0.161 115.552 115.700 0.022 0.000 2.368 124 S HA -0.074 4.397 4.470 0.001 0.000 0.224 124 S C 1.830 176.501 174.600 0.119 0.000 1.029 124 S CA 1.425 59.656 58.200 0.051 0.000 0.988 124 S CB -0.467 62.747 63.200 0.023 0.000 0.838 124 S HN 0.483 nan 8.310 nan 0.000 0.462 125 L N 1.203 122.511 121.223 0.142 0.000 2.046 125 L HA -0.160 4.181 4.340 0.001 0.000 0.208 125 L C 2.397 179.420 176.870 0.257 0.000 1.077 125 L CA 1.398 56.377 54.840 0.232 0.000 0.747 125 L CB -0.550 41.669 42.059 0.267 0.000 0.896 125 L HN 0.236 nan 8.230 nan 0.000 0.432 126 D N 0.138 120.672 120.400 0.222 0.000 2.117 126 D HA -0.186 4.454 4.640 0.001 0.000 0.197 126 D C 2.171 178.538 176.300 0.111 0.000 0.987 126 D CA 1.330 55.439 54.000 0.181 0.000 0.829 126 D CB 0.150 41.062 40.800 0.187 0.000 0.961 126 D HN 0.116 nan 8.370 nan 0.000 0.460 127 K N -0.799 119.661 120.400 0.100 0.000 2.057 127 K HA -0.141 4.180 4.320 0.001 0.000 0.207 127 K C 2.097 178.742 176.600 0.075 0.000 1.049 127 K CA 1.013 57.339 56.287 0.065 0.000 0.931 127 K CB -0.374 32.161 32.500 0.058 0.000 0.714 127 K HN 0.199 nan 8.250 nan 0.000 0.440 128 F N 1.961 121.903 119.950 -0.013 0.000 2.095 128 F HA -0.178 4.349 4.527 0.001 0.000 0.298 128 F C 1.722 177.491 175.800 -0.051 0.000 1.104 128 F CA 1.390 59.367 58.000 -0.038 0.000 1.232 128 F CB -0.290 38.683 39.000 -0.045 0.000 0.987 128 F HN -0.115 nan 8.300 nan 0.000 0.475 129 L N 0.001 121.115 121.223 -0.183 0.000 2.083 129 L HA -0.158 4.182 4.340 0.001 0.000 0.209 129 L C 2.795 179.534 176.870 -0.219 0.000 1.083 129 L CA 1.072 55.748 54.840 -0.273 0.000 0.752 129 L CB -1.217 40.820 42.059 -0.037 0.000 0.899 129 L HN 0.277 nan 8.230 nan 0.000 0.433 130 A N -0.991 121.753 122.820 -0.126 0.000 1.930 130 A HA -0.208 4.113 4.320 0.001 0.000 0.217 130 A C 2.550 180.025 177.584 -0.181 0.000 1.175 130 A CA 1.940 53.905 52.037 -0.119 0.000 0.627 130 A CB -0.569 18.393 19.000 -0.063 0.000 0.815 130 A HN 0.345 nan 8.150 nan 0.000 0.443 131 S N -0.608 114.971 115.700 -0.202 0.000 2.355 131 S HA -0.118 4.352 4.470 0.001 0.000 0.222 131 S C 1.928 176.357 174.600 -0.285 0.000 1.031 131 S CA 1.541 59.617 58.200 -0.207 0.000 0.993 131 S CB -0.473 62.636 63.200 -0.150 0.000 0.859 131 S HN 0.296 nan 8.310 nan 0.000 0.453 132 V N 1.591 121.250 119.914 -0.424 0.000 2.287 132 V HA -0.152 3.969 4.120 0.001 0.000 0.248 132 V C 2.644 178.538 176.094 -0.332 0.000 1.053 132 V CA 2.240 64.297 62.300 -0.405 0.000 1.027 132 V CB -1.075 30.421 31.823 -0.545 0.000 0.646 132 V HN 0.485 nan 8.190 nan 0.000 0.447 133 S N -0.451 115.063 115.700 -0.310 0.000 2.368 133 S HA -0.222 4.249 4.470 0.001 0.000 0.225 133 S C 2.081 176.355 174.600 -0.544 0.000 1.030 133 S CA 1.980 59.933 58.200 -0.411 0.000 0.999 133 S CB -0.490 62.572 63.200 -0.231 0.000 0.844 133 S HN 0.684 nan 8.310 nan 0.000 0.459 134 T N 2.176 116.507 114.554 -0.372 0.000 2.684 134 T HA -0.080 4.271 4.350 0.001 0.000 0.267 134 T C 1.939 176.440 174.700 -0.332 0.000 1.036 134 T CA 1.330 63.230 62.100 -0.334 0.000 1.148 134 T CB -0.456 68.276 68.868 -0.226 0.000 0.863 134 T HN 0.188 nan 8.240 nan 0.000 0.436 135 V N 1.543 121.285 119.914 -0.286 0.000 2.343 135 V HA -0.108 4.012 4.120 0.001 0.000 0.247 135 V C 2.430 178.356 176.094 -0.280 0.000 1.051 135 V CA 1.468 63.628 62.300 -0.233 0.000 1.036 135 V CB -0.644 31.069 31.823 -0.183 0.000 0.654 135 V HN 0.467 nan 8.190 nan 0.000 0.451 136 L N 0.603 121.590 121.223 -0.394 0.000 2.362 136 L HA -0.086 4.255 4.340 0.001 0.000 0.219 136 L C 2.214 178.799 176.870 -0.476 0.000 1.134 136 L CA 1.749 56.319 54.840 -0.449 0.000 0.807 136 L CB -0.762 40.924 42.059 -0.621 0.000 0.927 136 L HN 0.585 nan 8.230 nan 0.000 0.447 137 T N -5.316 108.830 114.554 -0.681 0.000 3.105 137 T HA 0.041 4.392 4.350 0.001 0.000 0.253 137 T C 1.675 176.016 174.700 -0.597 0.000 1.047 137 T CA 0.373 61.899 62.100 -0.956 0.000 0.944 137 T CB 0.139 68.299 68.868 -1.180 0.000 1.016 137 T HN 0.291 nan 8.240 nan 0.000 0.544 138 S N 1.625 117.136 115.700 -0.316 0.000 2.481 138 S HA 0.092 4.562 4.470 0.001 0.000 0.231 138 S C 1.487 176.042 174.600 -0.076 0.000 0.996 138 S CA 0.097 58.185 58.200 -0.186 0.000 0.942 138 S CB -0.362 62.749 63.200 -0.148 0.000 0.768 138 S HN 0.548 nan 8.310 nan 0.000 0.520 139 K N -0.471 119.929 120.400 -0.001 0.000 2.414 139 K HA 0.289 4.609 4.320 0.001 0.000 0.204 139 K C 0.285 176.969 176.600 0.141 0.000 1.026 139 K CA -0.280 56.036 56.287 0.049 0.000 1.108 139 K CB 0.077 32.573 32.500 -0.007 0.000 0.855 139 K HN 0.190 nan 8.250 nan 0.000 0.517 140 Y N 1.924 122.176 120.300 -0.079 0.000 2.274 140 Y HA -0.157 4.393 4.550 0.001 0.000 0.290 140 Y C 1.062 176.961 175.900 -0.002 0.000 1.145 140 Y CA 0.851 58.922 58.100 -0.047 0.000 1.203 140 Y CB -0.019 38.417 38.460 -0.040 0.000 0.984 140 Y HN 0.145 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.597 120.500 0.162 0.000 2.786 141 R HA 0.000 4.340 4.340 0.001 0.000 0.208 141 R CA 0.000 56.160 56.100 0.099 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