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 1a9w_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 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 2 L N 3.347 124.580 121.223 0.017 0.000 2.292 2 L HA 0.694 5.034 4.340 -0.000 0.000 0.284 2 L C 0.870 177.748 176.870 0.013 0.000 1.065 2 L CA 0.618 55.474 54.840 0.027 0.000 0.806 2 L CB 1.758 43.848 42.059 0.052 0.000 1.175 2 L HN 0.982 nan 8.230 nan 0.000 0.431 3 S N 3.258 118.964 115.700 0.010 0.000 2.645 3 S HA 0.428 4.898 4.470 -0.000 0.000 0.266 3 S C -1.911 172.689 174.600 -0.000 0.000 1.258 3 S CA -0.988 57.213 58.200 0.002 0.000 0.990 3 S CB 0.691 63.891 63.200 -0.001 0.000 0.967 3 S HN 0.491 nan 8.310 nan 0.000 0.556 4 P HA 0.039 nan 4.420 nan 0.000 0.218 4 P C 1.474 178.768 177.300 -0.009 0.000 1.149 4 P CA 1.609 64.705 63.100 -0.007 0.000 0.817 4 P CB -0.218 31.478 31.700 -0.007 0.000 0.785 5 A N -0.073 122.742 122.820 -0.008 0.000 1.898 5 A HA -0.206 4.113 4.320 -0.000 0.000 0.216 5 A C 1.987 179.565 177.584 -0.011 0.000 1.181 5 A CA 1.856 53.887 52.037 -0.010 0.000 0.620 5 A CB -1.286 17.708 19.000 -0.009 0.000 0.819 5 A HN 0.091 nan 8.150 nan 0.000 0.442 6 D N 0.084 120.480 120.400 -0.006 0.000 2.097 6 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 6 D C 1.881 178.167 176.300 -0.023 0.000 0.989 6 D CA 1.430 55.428 54.000 -0.003 0.000 0.827 6 D CB -0.302 40.510 40.800 0.019 0.000 0.966 6 D HN 0.504 nan 8.370 nan 0.000 0.456 7 K N 0.202 120.588 120.400 -0.024 0.000 2.103 7 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 7 K C 2.183 178.749 176.600 -0.055 0.000 1.048 7 K CA 1.118 57.376 56.287 -0.048 0.000 0.930 7 K CB -0.218 32.264 32.500 -0.030 0.000 0.716 7 K HN 0.062 nan 8.250 nan 0.000 0.444 8 T N 1.428 115.962 114.554 -0.033 0.000 2.737 8 T HA -0.072 4.277 4.350 -0.000 0.000 0.265 8 T C 1.628 176.314 174.700 -0.023 0.000 1.038 8 T CA 1.122 63.207 62.100 -0.025 0.000 1.144 8 T CB -0.198 68.661 68.868 -0.015 0.000 0.866 8 T HN 0.191 nan 8.240 nan 0.000 0.434 9 N N 1.024 119.710 118.700 -0.023 0.000 2.084 9 N HA -0.069 4.671 4.740 -0.000 0.000 0.190 9 N C 1.992 177.491 175.510 -0.019 0.000 1.030 9 N CA 0.825 53.865 53.050 -0.015 0.000 0.849 9 N CB -0.716 37.761 38.487 -0.016 0.000 1.012 9 N HN 0.194 nan 8.380 nan 0.000 0.423 10 V N 1.576 121.447 119.914 -0.072 0.000 2.343 10 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 10 V C 2.186 178.221 176.094 -0.098 0.000 1.051 10 V CA 1.543 63.747 62.300 -0.160 0.000 1.036 10 V CB -0.358 31.219 31.823 -0.410 0.000 0.654 10 V HN 0.305 nan 8.190 nan 0.000 0.451 11 K N 0.198 120.552 120.400 -0.076 0.000 2.057 11 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 11 K C 2.335 178.967 176.600 0.052 0.000 1.050 11 K CA 1.386 57.666 56.287 -0.011 0.000 0.935 11 K CB -0.415 32.068 32.500 -0.027 0.000 0.715 11 K HN 0.455 nan 8.250 nan 0.000 0.439 12 A N 1.483 124.323 122.820 0.034 0.000 1.902 12 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 12 A C 2.356 179.984 177.584 0.073 0.000 1.181 12 A CA 1.843 53.907 52.037 0.044 0.000 0.623 12 A CB -0.680 18.336 19.000 0.026 0.000 0.818 12 A HN 0.328 nan 8.150 nan 0.000 0.443 13 A N -1.660 121.217 122.820 0.096 0.000 1.873 13 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 13 A C 2.140 179.841 177.584 0.195 0.000 1.186 13 A CA 1.214 53.335 52.037 0.141 0.000 0.616 13 A CB -0.908 18.188 19.000 0.161 0.000 0.823 13 A HN 0.816 nan 8.150 nan 0.000 0.442 14 W N 0.759 122.061 121.300 0.002 0.000 2.421 14 W HA -0.114 4.545 4.660 -0.001 0.000 0.270 14 W C 1.995 178.532 176.519 0.029 0.000 1.233 14 W CA 1.078 58.433 57.345 0.017 0.000 1.226 14 W CB -0.114 29.326 29.460 -0.034 0.000 1.121 14 W HN 0.421 nan 8.180 nan 0.000 0.579 15 G N 0.726 109.584 108.800 0.095 0.000 2.402 15 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 15 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 15 G C 1.492 176.371 174.900 -0.035 0.000 1.162 15 G CA 0.761 45.870 45.100 0.016 0.000 0.777 15 G HN 0.191 nan 8.290 nan 0.000 0.539 16 K N -0.007 120.392 120.400 -0.001 0.000 2.211 16 K HA 0.048 4.367 4.320 -0.000 0.000 0.203 16 K C 2.469 179.070 176.600 0.001 0.000 1.050 16 K CA 0.535 56.830 56.287 0.013 0.000 0.945 16 K CB -0.053 32.475 32.500 0.048 0.000 0.732 16 K HN 0.210 nan 8.250 nan 0.000 0.451 17 V N 0.558 120.416 119.914 -0.093 0.000 2.307 17 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 17 V C 1.752 177.727 176.094 -0.198 0.000 1.045 17 V CA 1.768 63.988 62.300 -0.133 0.000 1.024 17 V CB -1.139 30.360 31.823 -0.540 0.000 0.651 17 V HN 0.664 nan 8.190 nan 0.000 0.449 18 G N 0.335 108.955 108.800 -0.300 0.000 2.685 18 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.329 18 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.329 18 G C 1.275 175.983 174.900 -0.320 0.000 1.271 18 G CA 1.125 46.073 45.100 -0.253 0.000 1.003 18 G HN 1.080 nan 8.290 nan 0.000 0.549 19 A N -1.187 121.413 122.820 -0.368 0.000 1.972 19 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 19 A C 1.853 179.081 177.584 -0.594 0.000 1.169 19 A CA 2.192 53.945 52.037 -0.472 0.000 0.635 19 A CB -0.651 18.029 19.000 -0.533 0.000 0.810 19 A HN 0.797 nan 8.150 nan 0.000 0.446 20 H N -0.429 118.379 119.070 -0.437 0.000 2.553 20 H HA 0.270 4.826 4.556 -0.001 0.000 0.269 20 H C 2.180 176.967 175.328 -0.902 0.000 1.011 20 H CA 0.590 56.199 56.048 -0.733 0.000 1.150 20 H CB -0.393 28.730 29.762 -1.064 0.000 1.339 20 H HN 0.563 nan 8.280 nan 0.000 0.604 21 A N 1.168 123.683 122.820 -0.508 0.000 1.917 21 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 21 A C 2.786 180.278 177.584 -0.152 0.000 1.182 21 A CA 1.733 53.571 52.037 -0.332 0.000 0.633 21 A CB -1.051 17.797 19.000 -0.253 0.000 0.819 21 A HN 0.483 nan 8.150 nan 0.000 0.448 22 G N -1.485 107.223 108.800 -0.154 0.000 2.403 22 G HA2 0.063 4.022 3.960 -0.000 0.000 0.216 22 G HA3 0.063 4.022 3.960 -0.000 0.000 0.216 22 G C 1.480 176.340 174.900 -0.066 0.000 1.154 22 G CA 1.612 46.670 45.100 -0.068 0.000 0.784 22 G HN 0.729 nan 8.290 nan 0.000 0.538 23 E N 0.375 120.485 120.200 -0.150 0.000 2.150 23 E HA -0.077 4.272 4.350 -0.000 0.000 0.193 23 E C 2.117 178.717 176.600 0.001 0.000 0.985 23 E CA 1.009 57.353 56.400 -0.093 0.000 0.814 23 E CB -0.675 28.949 29.700 -0.127 0.000 0.752 23 E HN 0.525 nan 8.360 nan 0.000 0.466 24 Y N 0.553 120.783 120.300 -0.116 0.000 2.263 24 Y HA 0.190 4.739 4.550 -0.000 0.000 0.292 24 Y C 2.909 178.763 175.900 -0.076 0.000 1.130 24 Y CA 0.365 58.364 58.100 -0.167 0.000 1.179 24 Y CB -1.012 37.332 38.460 -0.194 0.000 0.998 24 Y HN 0.311 nan 8.280 nan 0.000 0.532 25 G N -0.345 108.534 108.800 0.131 0.000 2.408 25 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 25 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 25 G C 1.950 176.883 174.900 0.055 0.000 1.150 25 G CA 1.017 46.175 45.100 0.097 0.000 0.776 25 G HN 0.436 nan 8.290 nan 0.000 0.542 26 A N 0.675 123.528 122.820 0.055 0.000 1.902 26 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 26 A C 2.144 179.747 177.584 0.032 0.000 1.181 26 A CA 2.003 54.072 52.037 0.054 0.000 0.623 26 A CB -0.436 18.597 19.000 0.055 0.000 0.818 26 A HN 0.468 nan 8.150 nan 0.000 0.443 27 E N -0.209 120.009 120.200 0.031 0.000 2.072 27 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 27 E C 2.144 178.724 176.600 -0.034 0.000 0.985 27 E CA 0.889 57.296 56.400 0.013 0.000 0.801 27 E CB -0.245 29.472 29.700 0.028 0.000 0.750 27 E HN 0.527 nan 8.360 nan 0.000 0.452 28 A N 1.032 123.826 122.820 -0.042 0.000 1.940 28 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 28 A C 2.169 179.662 177.584 -0.151 0.000 1.176 28 A CA 1.159 53.149 52.037 -0.079 0.000 0.631 28 A CB -0.612 18.361 19.000 -0.045 0.000 0.814 28 A HN 0.309 nan 8.150 nan 0.000 0.446 29 L N -1.185 119.926 121.223 -0.187 0.000 2.056 29 L HA -0.161 4.178 4.340 -0.000 0.000 0.207 29 L C 2.659 179.224 176.870 -0.509 0.000 1.078 29 L CA 1.664 56.236 54.840 -0.448 0.000 0.749 29 L CB -0.441 41.427 42.059 -0.318 0.000 0.901 29 L HN 0.556 nan 8.230 nan 0.000 0.433 30 E N 0.314 120.428 120.200 -0.143 0.000 2.110 30 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 30 E C 2.330 178.916 176.600 -0.023 0.000 0.988 30 E CA 1.136 57.547 56.400 0.018 0.000 0.804 30 E CB 0.152 29.881 29.700 0.049 0.000 0.745 30 E HN 0.379 nan 8.360 nan 0.000 0.458 31 R N -0.113 120.338 120.500 -0.083 0.000 2.090 31 R HA -0.066 4.274 4.340 -0.000 0.000 0.228 31 R C 2.518 178.757 176.300 -0.101 0.000 1.110 31 R CA 1.423 57.473 56.100 -0.083 0.000 0.973 31 R CB -0.291 29.955 30.300 -0.091 0.000 0.869 31 R HN 0.305 nan 8.270 nan 0.000 0.440 32 M N 0.174 119.689 119.600 -0.141 0.000 2.086 32 M HA -0.148 4.331 4.480 -0.000 0.000 0.261 32 M C 1.289 177.602 176.300 0.022 0.000 1.067 32 M CA 1.757 57.031 55.300 -0.044 0.000 1.116 32 M CB -0.005 32.483 32.600 -0.186 0.000 1.348 32 M HN 0.009 nan 8.290 nan 0.000 0.407 33 F N 0.598 120.569 119.950 0.034 0.000 2.171 33 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 33 F C 2.127 177.927 175.800 0.000 0.000 1.090 33 F CA 1.177 59.191 58.000 0.024 0.000 1.293 33 F CB -1.078 37.910 39.000 -0.020 0.000 1.013 33 F HN 0.159 nan 8.300 nan 0.000 0.486 34 L N -1.135 120.166 121.223 0.130 0.000 2.049 34 L HA -0.166 4.173 4.340 -0.000 0.000 0.203 34 L C 2.447 179.263 176.870 -0.089 0.000 1.074 34 L CA 1.223 56.076 54.840 0.023 0.000 0.749 34 L CB -0.512 41.544 42.059 -0.005 0.000 0.907 34 L HN -0.011 nan 8.230 nan 0.000 0.439 35 S N -0.785 114.765 115.700 -0.251 0.000 2.406 35 S HA 0.003 4.473 4.470 -0.000 0.000 0.228 35 S C 0.088 174.219 174.600 -0.782 0.000 1.020 35 S CA 0.811 58.648 58.200 -0.605 0.000 0.965 35 S CB -0.029 62.613 63.200 -0.929 0.000 0.798 35 S HN 0.189 nan 8.310 nan 0.000 0.488 36 F N 1.200 121.199 119.950 0.081 0.000 2.686 36 F HA 0.375 4.902 4.527 -0.001 0.000 0.365 36 F C -2.032 173.847 175.800 0.133 0.000 1.196 36 F CA -2.618 55.437 58.000 0.091 0.000 1.198 36 F CB 1.073 40.121 39.000 0.079 0.000 1.454 36 F HN -0.081 nan 8.300 nan 0.000 0.539 37 P HA -0.171 nan 4.420 nan 0.000 0.221 37 P C 1.420 178.846 177.300 0.210 0.000 1.145 37 P CA 1.584 64.800 63.100 0.194 0.000 0.795 37 P CB -0.138 31.632 31.700 0.116 0.000 0.775 38 T N -2.649 112.037 114.554 0.221 0.000 3.007 38 T HA -0.113 4.237 4.350 -0.000 0.000 0.270 38 T C 1.728 176.593 174.700 0.275 0.000 1.107 38 T CA 1.828 64.048 62.100 0.200 0.000 1.118 38 T CB -1.727 67.245 68.868 0.173 0.000 0.889 38 T HN 0.267 nan 8.240 nan 0.000 0.506 39 T N -0.313 114.450 114.554 0.349 0.000 3.072 39 T HA 0.118 4.467 4.350 -0.000 0.000 0.266 39 T C 1.734 176.778 174.700 0.573 0.000 1.127 39 T CA 0.364 62.740 62.100 0.460 0.000 1.107 39 T CB -0.395 68.705 68.868 0.387 0.000 0.910 39 T HN 0.407 nan 8.240 nan 0.000 0.513 40 K N 1.352 121.985 120.400 0.388 0.000 2.283 40 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 40 K C 2.485 179.188 176.600 0.171 0.000 1.048 40 K CA 1.506 57.908 56.287 0.191 0.000 0.948 40 K CB -0.338 32.172 32.500 0.017 0.000 0.742 40 K HN 0.658 nan 8.250 nan 0.000 0.458 41 T N -2.165 112.478 114.554 0.149 0.000 3.113 41 T HA -0.099 4.250 4.350 -0.000 0.000 0.263 41 T C 1.382 176.005 174.700 -0.129 0.000 1.143 41 T CA 0.683 62.776 62.100 -0.012 0.000 1.090 41 T CB -0.234 68.579 68.868 -0.093 0.000 0.922 41 T HN 0.165 nan 8.240 nan 0.000 0.521 42 Y N 0.117 120.424 120.300 0.012 0.000 2.500 42 Y HA 0.409 4.958 4.550 -0.000 0.000 0.270 42 Y C 0.252 175.848 175.900 -0.507 0.000 1.134 42 Y CA -0.642 57.314 58.100 -0.240 0.000 1.293 42 Y CB 0.314 38.572 38.460 -0.337 0.000 1.063 42 Y HN 0.249 nan 8.280 nan 0.000 0.534 43 F N -0.432 119.503 119.950 -0.026 0.000 2.523 43 F HA 0.373 4.899 4.527 -0.001 0.000 0.322 43 F C -2.125 173.586 175.800 -0.149 0.000 1.361 43 F CA -2.542 55.292 58.000 -0.276 0.000 1.151 43 F CB 0.677 39.272 39.000 -0.674 0.000 1.391 43 F HN -0.102 nan 8.300 nan 0.000 0.566 44 P HA -0.148 nan 4.420 nan 0.000 0.220 44 P C 1.528 178.945 177.300 0.196 0.000 1.152 44 P CA 1.336 64.522 63.100 0.143 0.000 0.812 44 P CB -0.074 31.694 31.700 0.114 0.000 0.792 45 H N -2.683 116.478 119.070 0.151 0.000 2.556 45 H HA 0.113 4.668 4.556 -0.000 0.000 0.268 45 H C 0.065 175.581 175.328 0.314 0.000 0.996 45 H CA -0.083 56.083 56.048 0.196 0.000 1.157 45 H CB -0.958 28.919 29.762 0.191 0.000 1.355 45 H HN 0.071 nan 8.280 nan 0.000 0.597 46 F N 2.157 121.922 119.950 -0.308 0.000 2.399 46 F HA 0.204 4.731 4.527 -0.000 0.000 0.334 46 F C 0.304 176.009 175.800 -0.158 0.000 1.097 46 F CA -1.591 56.257 58.000 -0.254 0.000 1.076 46 F CB 1.427 40.244 39.000 -0.305 0.000 1.162 46 F HN -0.002 nan 8.300 nan 0.000 0.495 47 D N 3.656 124.021 120.400 -0.057 0.000 2.411 47 D HA 0.191 4.831 4.640 -0.000 0.000 0.225 47 D C 0.210 176.475 176.300 -0.058 0.000 1.156 47 D CA 0.078 54.043 54.000 -0.058 0.000 0.874 47 D CB 0.234 40.985 40.800 -0.082 0.000 1.034 47 D HN 0.490 nan 8.370 nan 0.000 0.502 48 L N 2.653 123.831 121.223 -0.075 0.000 2.645 48 L HA 0.107 4.446 4.340 -0.000 0.000 0.234 48 L C 0.963 177.791 176.870 -0.069 0.000 1.165 48 L CA -0.345 54.417 54.840 -0.131 0.000 0.944 48 L CB -0.750 41.114 42.059 -0.326 0.000 1.149 48 L HN 0.327 nan 8.230 nan 0.000 0.446 49 S N -2.087 113.589 115.700 -0.040 0.000 2.584 49 S HA 0.168 4.637 4.470 -0.000 0.000 0.270 49 S C 1.772 176.372 174.600 0.001 0.000 1.346 49 S CA 0.188 58.376 58.200 -0.019 0.000 1.018 49 S CB 0.466 63.655 63.200 -0.019 0.000 0.899 49 S HN 0.472 nan 8.310 nan 0.000 0.542 50 H N 1.341 120.415 119.070 0.008 0.000 2.153 50 H HA -0.215 4.341 4.556 -0.000 0.000 0.230 50 H C 1.787 177.130 175.328 0.025 0.000 1.121 50 H CA 2.115 58.174 56.048 0.018 0.000 1.439 50 H CB -1.370 28.398 29.762 0.011 0.000 1.749 50 H HN 1.319 nan 8.280 nan 0.000 0.752 51 G N -0.039 108.770 108.800 0.015 0.000 4.294 51 G HA2 0.405 4.364 3.960 -0.000 0.000 0.301 51 G HA3 0.405 4.364 3.960 -0.000 0.000 0.301 51 G C 0.363 175.268 174.900 0.008 0.000 1.321 51 G CA 0.921 46.031 45.100 0.017 0.000 1.190 51 G HN 0.882 nan 8.290 nan 0.000 0.600 52 S N 0.025 115.729 115.700 0.006 0.000 2.558 52 S HA 0.278 4.748 4.470 -0.000 0.000 0.291 52 S C 1.825 176.412 174.600 -0.021 0.000 1.306 52 S CA 0.323 58.512 58.200 -0.018 0.000 1.056 52 S CB 0.855 64.039 63.200 -0.028 0.000 0.836 52 S HN 0.644 nan 8.310 nan 0.000 0.504 53 A N 4.256 127.048 122.820 -0.047 0.000 2.016 53 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 53 A C 2.108 179.652 177.584 -0.067 0.000 1.162 53 A CA 1.115 53.126 52.037 -0.044 0.000 0.662 53 A CB -0.451 18.521 19.000 -0.048 0.000 0.812 53 A HN 0.938 nan 8.150 nan 0.000 0.450 54 Q N -0.434 119.270 119.800 -0.159 0.000 2.046 54 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 54 Q C 2.143 178.095 176.000 -0.081 0.000 0.975 54 Q CA 1.622 57.237 55.803 -0.313 0.000 0.836 54 Q CB -0.323 27.925 28.738 -0.816 0.000 0.896 54 Q HN 0.476 nan 8.270 nan 0.000 0.428 55 V N 1.560 121.495 119.914 0.035 0.000 2.295 55 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 55 V C 2.638 178.840 176.094 0.180 0.000 1.049 55 V CA 2.467 64.899 62.300 0.220 0.000 1.024 55 V CB -1.106 30.836 31.823 0.198 0.000 0.648 55 V HN 0.462 nan 8.190 nan 0.000 0.447 56 K N 0.435 120.894 120.400 0.099 0.000 2.147 56 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 56 K C 2.198 178.848 176.600 0.084 0.000 1.049 56 K CA 1.674 58.007 56.287 0.076 0.000 0.936 56 K CB -1.466 31.059 32.500 0.042 0.000 0.722 56 K HN 0.627 nan 8.250 nan 0.000 0.446 57 G N -0.843 108.013 108.800 0.093 0.000 2.408 57 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 57 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 57 G C 1.653 176.657 174.900 0.172 0.000 1.156 57 G CA 1.044 46.204 45.100 0.100 0.000 0.793 57 G HN 0.741 nan 8.290 nan 0.000 0.535 58 H N 0.583 119.748 119.070 0.158 0.000 2.462 58 H HA 0.086 4.641 4.556 -0.000 0.000 0.292 58 H C 2.609 178.036 175.328 0.164 0.000 1.049 58 H CA 1.315 57.501 56.048 0.229 0.000 1.334 58 H CB -0.231 29.767 29.762 0.395 0.000 1.404 58 H HN 0.237 nan 8.280 nan 0.000 0.544 59 G N -0.014 108.875 108.800 0.147 0.000 2.422 59 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.218 59 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.218 59 G C 1.957 176.880 174.900 0.037 0.000 1.146 59 G CA 1.273 46.416 45.100 0.073 0.000 0.769 59 G HN 0.592 nan 8.290 nan 0.000 0.547 60 K N 0.954 121.377 120.400 0.038 0.000 2.057 60 K HA 0.064 4.384 4.320 -0.000 0.000 0.206 60 K C 2.308 178.922 176.600 0.024 0.000 1.050 60 K CA 1.714 58.019 56.287 0.029 0.000 0.935 60 K CB -0.595 31.921 32.500 0.027 0.000 0.715 60 K HN 0.433 nan 8.250 nan 0.000 0.439 61 K N 0.191 120.586 120.400 -0.009 0.000 2.032 61 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 61 K C 2.209 178.785 176.600 -0.040 0.000 1.048 61 K CA 1.390 57.659 56.287 -0.031 0.000 0.927 61 K CB -0.424 32.029 32.500 -0.077 0.000 0.712 61 K HN 0.161 nan 8.250 nan 0.000 0.441 62 V N 1.348 121.198 119.914 -0.106 0.000 2.343 62 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 62 V C 2.350 178.487 176.094 0.072 0.000 1.051 62 V CA 2.050 64.330 62.300 -0.033 0.000 1.036 62 V CB -0.715 31.085 31.823 -0.039 0.000 0.654 62 V HN 0.375 nan 8.190 nan 0.000 0.451 63 A N -0.025 122.864 122.820 0.114 0.000 1.902 63 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 63 A C 1.977 179.719 177.584 0.262 0.000 1.181 63 A CA 2.021 54.202 52.037 0.239 0.000 0.623 63 A CB -0.611 18.501 19.000 0.187 0.000 0.818 63 A HN 0.536 nan 8.150 nan 0.000 0.443 64 D N 0.108 120.602 120.400 0.157 0.000 2.144 64 D HA -0.021 4.618 4.640 -0.000 0.000 0.200 64 D C 2.194 178.571 176.300 0.130 0.000 0.978 64 D CA 1.421 55.508 54.000 0.146 0.000 0.833 64 D CB -0.440 40.416 40.800 0.093 0.000 0.961 64 D HN 0.425 nan 8.370 nan 0.000 0.470 65 A N 0.594 123.471 122.820 0.096 0.000 1.933 65 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 65 A C 2.336 179.952 177.584 0.053 0.000 1.175 65 A CA 0.873 52.951 52.037 0.068 0.000 0.628 65 A CB -0.701 18.332 19.000 0.055 0.000 0.814 65 A HN 0.210 nan 8.150 nan 0.000 0.444 66 L N -0.952 120.303 121.223 0.053 0.000 2.109 66 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 66 L C 2.688 179.462 176.870 -0.160 0.000 1.086 66 L CA 1.581 56.382 54.840 -0.065 0.000 0.760 66 L CB -0.724 41.249 42.059 -0.143 0.000 0.910 66 L HN 0.332 nan 8.230 nan 0.000 0.437 67 T N -0.824 113.786 114.554 0.092 0.000 2.788 67 T HA -0.190 4.159 4.350 -0.000 0.000 0.268 67 T C 1.743 176.509 174.700 0.111 0.000 1.044 67 T CA 1.302 63.538 62.100 0.227 0.000 1.139 67 T CB -0.280 68.856 68.868 0.445 0.000 0.867 67 T HN 0.361 nan 8.240 nan 0.000 0.454 68 N N 0.689 119.459 118.700 0.116 0.000 2.188 68 N HA -0.060 4.679 4.740 -0.000 0.000 0.184 68 N C 2.077 177.689 175.510 0.170 0.000 1.018 68 N CA 1.049 54.187 53.050 0.147 0.000 0.858 68 N CB -0.082 38.463 38.487 0.097 0.000 0.989 68 N HN 0.378 nan 8.380 nan 0.000 0.426 69 A N 0.553 123.436 122.820 0.105 0.000 1.969 69 A HA -0.020 4.299 4.320 -0.000 0.000 0.218 69 A C 2.324 180.014 177.584 0.176 0.000 1.169 69 A CA 0.800 52.929 52.037 0.154 0.000 0.635 69 A CB -0.436 18.648 19.000 0.141 0.000 0.810 69 A HN 0.176 nan 8.150 nan 0.000 0.445 70 V N -0.270 119.650 119.914 0.010 0.000 2.427 70 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 70 V C 2.984 179.045 176.094 -0.056 0.000 1.051 70 V CA 1.735 63.934 62.300 -0.168 0.000 1.048 70 V CB -1.047 30.558 31.823 -0.364 0.000 0.666 70 V HN 0.590 nan 8.190 nan 0.000 0.456 71 A N -0.525 122.304 122.820 0.015 0.000 1.930 71 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 71 A C 1.579 179.061 177.584 -0.169 0.000 1.175 71 A CA 1.436 53.441 52.037 -0.053 0.000 0.627 71 A CB -0.552 18.441 19.000 -0.011 0.000 0.815 71 A HN 0.698 nan 8.150 nan 0.000 0.443 72 H N -1.410 117.672 119.070 0.020 0.000 2.539 72 H HA 0.331 4.887 4.556 -0.000 0.000 0.293 72 H C 0.997 176.345 175.328 0.033 0.000 1.156 72 H CA 0.074 56.136 56.048 0.024 0.000 1.012 72 H CB 0.414 30.193 29.762 0.027 0.000 1.600 72 H HN 0.152 nan 8.280 nan 0.000 0.538 73 V N 0.067 120.037 119.914 0.093 0.000 3.026 73 V HA -0.176 3.944 4.120 -0.000 0.000 0.265 73 V C 0.933 177.071 176.094 0.073 0.000 1.121 73 V CA 1.897 64.259 62.300 0.103 0.000 1.142 73 V CB 0.004 31.851 31.823 0.041 0.000 0.730 73 V HN 0.603 nan 8.190 nan 0.000 0.503 74 D N -0.734 119.698 120.400 0.053 0.000 2.369 74 D HA 0.100 4.740 4.640 -0.000 0.000 0.211 74 D C 0.276 176.601 176.300 0.042 0.000 1.077 74 D CA 0.356 54.377 54.000 0.034 0.000 0.842 74 D CB 0.607 41.416 40.800 0.014 0.000 0.947 74 D HN 0.458 nan 8.370 nan 0.000 0.509 75 D N -0.015 120.431 120.400 0.077 0.000 3.078 75 D HA 0.175 4.815 4.640 -0.000 0.000 0.363 75 D C 1.318 177.655 176.300 0.062 0.000 1.391 75 D CA -0.086 53.955 54.000 0.068 0.000 0.754 75 D CB 0.152 41.016 40.800 0.106 0.000 1.238 75 D HN -0.172 nan 8.370 nan 0.000 0.500 76 M N -0.045 119.577 119.600 0.036 0.000 2.117 76 M HA -0.030 4.450 4.480 -0.000 0.000 0.262 76 M C -0.851 175.439 176.300 -0.018 0.000 1.065 76 M CA 1.753 57.060 55.300 0.013 0.000 1.114 76 M CB -0.817 31.776 32.600 -0.012 0.000 1.361 76 M HN 0.101 nan 8.290 nan 0.000 0.408 77 P HA -0.122 nan 4.420 nan 0.000 0.215 77 P C 0.984 178.331 177.300 0.078 0.000 1.153 77 P CA 2.129 65.154 63.100 -0.124 0.000 0.853 77 P CB -0.479 31.026 31.700 -0.325 0.000 0.788 78 N N -0.425 118.301 118.700 0.043 0.000 2.250 78 N HA -0.019 4.721 4.740 -0.000 0.000 0.181 78 N C 1.865 177.383 175.510 0.014 0.000 1.017 78 N CA 1.291 54.377 53.050 0.060 0.000 0.866 78 N CB -1.332 37.178 38.487 0.039 0.000 0.985 78 N HN 0.148 nan 8.380 nan 0.000 0.429 79 A N -0.244 122.552 122.820 -0.038 0.000 2.066 79 A HA 0.335 4.655 4.320 -0.000 0.000 0.218 79 A C 1.771 179.312 177.584 -0.071 0.000 1.157 79 A CA 0.760 52.706 52.037 -0.151 0.000 0.670 79 A CB -0.053 18.769 19.000 -0.297 0.000 0.804 79 A HN 0.481 nan 8.150 nan 0.000 0.453 80 L N 0.076 121.304 121.223 0.008 0.000 2.857 80 L HA 0.063 4.402 4.340 -0.000 0.000 0.249 80 L C 2.063 178.985 176.870 0.087 0.000 1.172 80 L CA 0.581 55.445 54.840 0.040 0.000 0.980 80 L CB 0.184 42.264 42.059 0.035 0.000 1.299 80 L HN 0.425 nan 8.230 nan 0.000 0.535 81 S N 0.488 116.246 115.700 0.097 0.000 2.420 81 S HA -0.239 4.231 4.470 -0.000 0.000 0.237 81 S C 2.081 176.668 174.600 -0.021 0.000 1.023 81 S CA 1.167 59.398 58.200 0.053 0.000 0.991 81 S CB -0.186 63.042 63.200 0.047 0.000 0.792 81 S HN 0.422 nan 8.310 nan 0.000 0.488 82 A N 1.860 124.684 122.820 0.007 0.000 1.897 82 A HA 0.283 4.603 4.320 -0.000 0.000 0.215 82 A C 2.288 179.900 177.584 0.046 0.000 1.181 82 A CA 1.079 53.120 52.037 0.007 0.000 0.620 82 A CB -0.698 18.311 19.000 0.014 0.000 0.821 82 A HN 0.514 nan 8.150 nan 0.000 0.443 83 L N -0.540 120.738 121.223 0.093 0.000 2.217 83 L HA -0.098 4.241 4.340 -0.000 0.000 0.211 83 L C 2.835 179.854 176.870 0.248 0.000 1.107 83 L CA 1.238 56.200 54.840 0.203 0.000 0.783 83 L CB -0.287 41.887 42.059 0.192 0.000 0.919 83 L HN 0.506 nan 8.230 nan 0.000 0.442 84 S N -0.121 115.650 115.700 0.119 0.000 2.383 84 S HA -0.241 4.229 4.470 -0.000 0.000 0.227 84 S C 1.614 176.240 174.600 0.043 0.000 1.026 84 S CA 1.828 60.074 58.200 0.076 0.000 0.981 84 S CB -0.106 63.096 63.200 0.005 0.000 0.818 84 S HN 0.482 nan 8.310 nan 0.000 0.472 85 D N -0.007 120.389 120.400 -0.008 0.000 2.097 85 D HA -0.087 4.553 4.640 -0.000 0.000 0.195 85 D C 1.958 178.288 176.300 0.049 0.000 0.989 85 D CA 1.165 55.154 54.000 -0.019 0.000 0.827 85 D CB -0.214 40.533 40.800 -0.089 0.000 0.966 85 D HN 0.327 nan 8.370 nan 0.000 0.456 86 L N 0.114 121.363 121.223 0.043 0.000 1.976 86 L HA -0.163 4.176 4.340 -0.000 0.000 0.209 86 L C 1.903 178.747 176.870 -0.042 0.000 1.071 86 L CA 2.063 56.890 54.840 -0.021 0.000 0.746 86 L CB -0.928 41.083 42.059 -0.079 0.000 0.890 86 L HN 0.189 nan 8.230 nan 0.000 0.432 87 H N -1.016 118.112 119.070 0.097 0.000 2.395 87 H HA 0.107 4.662 4.556 -0.000 0.000 0.299 87 H C 1.987 177.386 175.328 0.118 0.000 1.070 87 H CA 1.404 57.533 56.048 0.135 0.000 1.356 87 H CB -0.240 29.667 29.762 0.242 0.000 1.401 87 H HN 0.503 nan 8.280 nan 0.000 0.524 88 A N -0.299 122.640 122.820 0.199 0.000 1.901 88 A HA -0.075 4.245 4.320 -0.000 0.000 0.210 88 A C 2.024 179.654 177.584 0.075 0.000 1.208 88 A CA 0.914 53.019 52.037 0.113 0.000 0.644 88 A CB -0.271 18.769 19.000 0.068 0.000 0.863 88 A HN 0.417 nan 8.150 nan 0.000 0.454 89 H N 0.329 119.403 119.070 0.007 0.000 2.287 89 H HA 0.086 4.642 4.556 -0.001 0.000 0.309 89 H C 1.819 177.141 175.328 -0.010 0.000 1.059 89 H CA 1.738 57.778 56.048 -0.013 0.000 1.357 89 H CB 0.028 29.767 29.762 -0.038 0.000 1.409 89 H HN 0.418 nan 8.280 nan 0.000 0.515 90 K N 0.205 120.719 120.400 0.189 0.000 1.991 90 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 90 K C 2.513 179.133 176.600 0.034 0.000 1.045 90 K CA 1.086 57.432 56.287 0.098 0.000 0.937 90 K CB -0.037 32.488 32.500 0.042 0.000 0.720 90 K HN 0.154 nan 8.250 nan 0.000 0.438 91 L N 0.473 121.706 121.223 0.017 0.000 2.156 91 L HA 0.009 4.348 4.340 -0.000 0.000 0.208 91 L C 0.312 177.232 176.870 0.084 0.000 1.095 91 L CA 0.349 55.202 54.840 0.022 0.000 0.770 91 L CB -0.351 41.697 42.059 -0.019 0.000 0.914 91 L HN 0.225 nan 8.230 nan 0.000 0.439 92 R N -0.036 120.519 120.500 0.093 0.000 3.209 92 R HA -0.122 4.217 4.340 -0.000 0.000 0.252 92 R C -0.766 175.650 176.300 0.193 0.000 0.958 92 R CA -0.216 55.947 56.100 0.105 0.000 0.651 92 R CB -1.974 28.356 30.300 0.049 0.000 1.142 92 R HN 0.059 nan 8.270 nan 0.000 0.441 93 V N 1.153 121.200 119.914 0.221 0.000 2.555 93 V HA 0.024 4.143 4.120 -0.000 0.000 0.286 93 V C 1.087 177.303 176.094 0.204 0.000 1.044 93 V CA -0.242 62.174 62.300 0.194 0.000 1.026 93 V CB 1.270 33.157 31.823 0.108 0.000 0.981 93 V HN 0.231 nan 8.190 nan 0.000 0.480 94 D N 6.551 127.057 120.400 0.178 0.000 2.417 94 D HA 0.085 4.725 4.640 -0.000 0.000 0.250 94 D C -1.562 174.841 176.300 0.172 0.000 1.166 94 D CA -1.462 52.630 54.000 0.153 0.000 0.881 94 D CB 1.973 42.867 40.800 0.157 0.000 1.164 94 D HN 0.251 nan 8.370 nan 0.000 0.467 95 P HA -0.173 nan 4.420 nan 0.000 0.218 95 P C 1.529 178.938 177.300 0.181 0.000 1.146 95 P CA 0.946 64.164 63.100 0.196 0.000 0.813 95 P CB 0.087 31.808 31.700 0.036 0.000 0.778 96 V N -2.662 117.302 119.914 0.083 0.000 2.568 96 V HA -0.235 3.884 4.120 -0.000 0.000 0.253 96 V C 1.864 177.944 176.094 -0.023 0.000 1.072 96 V CA 1.947 64.258 62.300 0.019 0.000 1.084 96 V CB -1.458 30.361 31.823 -0.007 0.000 0.676 96 V HN 0.083 nan 8.190 nan 0.000 0.469 97 N N 0.408 119.090 118.700 -0.031 0.000 2.244 97 N HA -0.062 4.677 4.740 -0.000 0.000 0.183 97 N C 1.597 176.976 175.510 -0.219 0.000 1.016 97 N CA 1.845 54.792 53.050 -0.173 0.000 0.866 97 N CB -0.416 37.878 38.487 -0.321 0.000 0.980 97 N HN 0.614 nan 8.380 nan 0.000 0.430 98 F N 1.782 121.664 119.950 -0.113 0.000 2.234 98 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 98 F C 2.293 178.043 175.800 -0.084 0.000 1.087 98 F CA 0.929 58.869 58.000 -0.101 0.000 1.340 98 F CB -0.022 38.915 39.000 -0.106 0.000 1.031 98 F HN -0.061 nan 8.300 nan 0.000 0.500 99 K N 0.148 120.591 120.400 0.071 0.000 2.097 99 K HA -0.090 4.229 4.320 -0.000 0.000 0.205 99 K C 1.985 178.567 176.600 -0.030 0.000 1.050 99 K CA 1.073 57.368 56.287 0.015 0.000 0.938 99 K CB -0.308 32.178 32.500 -0.023 0.000 0.718 99 K HN 0.304 nan 8.250 nan 0.000 0.442 100 L N 0.505 121.646 121.223 -0.138 0.000 2.056 100 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 100 L C 2.414 179.278 176.870 -0.010 0.000 1.078 100 L CA 0.521 55.227 54.840 -0.223 0.000 0.749 100 L CB -0.446 41.313 42.059 -0.500 0.000 0.901 100 L HN 0.147 nan 8.230 nan 0.000 0.433 101 L N -0.474 120.714 121.223 -0.059 0.000 2.056 101 L HA -0.120 4.219 4.340 -0.000 0.000 0.207 101 L C 2.579 179.455 176.870 0.010 0.000 1.078 101 L CA 1.661 56.472 54.840 -0.048 0.000 0.749 101 L CB -0.467 41.511 42.059 -0.135 0.000 0.901 101 L HN 0.058 nan 8.230 nan 0.000 0.433 102 S N -1.231 114.493 115.700 0.040 0.000 2.383 102 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 102 S C 1.926 176.592 174.600 0.110 0.000 1.030 102 S CA 1.453 59.698 58.200 0.074 0.000 1.002 102 S CB -0.642 62.608 63.200 0.084 0.000 0.829 102 S HN 0.743 nan 8.310 nan 0.000 0.467 103 H N 0.772 119.866 119.070 0.040 0.000 2.293 103 H HA -0.035 4.521 4.556 -0.001 0.000 0.300 103 H C 2.109 177.468 175.328 0.053 0.000 1.082 103 H CA 1.664 57.750 56.048 0.064 0.000 1.308 103 H CB -0.852 28.965 29.762 0.092 0.000 1.375 103 H HN 0.364 nan 8.280 nan 0.000 0.495 104 C N 0.108 119.360 119.300 -0.081 0.000 2.419 104 C HA -0.033 4.427 4.460 -0.000 0.000 0.281 104 C C 2.803 177.703 174.990 -0.150 0.000 1.336 104 C CA 0.710 59.632 59.018 -0.160 0.000 1.770 104 C CB -1.218 26.503 27.740 -0.031 0.000 1.929 104 C HN 0.578 nan 8.230 nan 0.000 0.509 105 L N 0.368 121.544 121.223 -0.078 0.000 2.072 105 L HA 0.015 4.355 4.340 -0.000 0.000 0.205 105 L C 2.288 179.099 176.870 -0.099 0.000 1.079 105 L CA 1.728 56.542 54.840 -0.043 0.000 0.752 105 L CB -0.676 41.409 42.059 0.044 0.000 0.906 105 L HN 0.274 nan 8.230 nan 0.000 0.436 106 L N -1.831 119.330 121.223 -0.102 0.000 2.046 106 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 106 L C 2.434 179.046 176.870 -0.429 0.000 1.077 106 L CA 0.992 55.727 54.840 -0.175 0.000 0.747 106 L CB -0.712 41.324 42.059 -0.038 0.000 0.896 106 L HN 0.086 nan 8.230 nan 0.000 0.432 107 V N -0.360 119.328 119.914 -0.377 0.000 2.332 107 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 107 V C 2.566 178.459 176.094 -0.334 0.000 1.055 107 V CA 2.370 64.448 62.300 -0.370 0.000 1.038 107 V CB -0.808 30.796 31.823 -0.366 0.000 0.651 107 V HN 0.496 nan 8.190 nan 0.000 0.450 108 T N 0.352 114.732 114.554 -0.290 0.000 2.746 108 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 108 T C 1.872 176.343 174.700 -0.383 0.000 1.039 108 T CA 1.441 63.386 62.100 -0.259 0.000 1.142 108 T CB -0.275 68.450 68.868 -0.239 0.000 0.866 108 T HN 0.313 nan 8.240 nan 0.000 0.444 109 L N 0.725 121.656 121.223 -0.488 0.000 2.131 109 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 109 L C 3.018 179.514 176.870 -0.623 0.000 1.092 109 L CA 1.058 55.566 54.840 -0.554 0.000 0.759 109 L CB -0.657 41.161 42.059 -0.402 0.000 0.903 109 L HN 0.248 nan 8.230 nan 0.000 0.435 110 A N -0.010 122.292 122.820 -0.862 0.000 1.969 110 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 110 A C 2.472 179.868 177.584 -0.314 0.000 1.169 110 A CA 1.552 53.155 52.037 -0.724 0.000 0.635 110 A CB -0.461 18.127 19.000 -0.687 0.000 0.810 110 A HN 0.391 nan 8.150 nan 0.000 0.445 111 A N -1.702 120.962 122.820 -0.260 0.000 2.016 111 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 111 A C 1.921 179.348 177.584 -0.263 0.000 1.162 111 A CA 1.161 53.074 52.037 -0.206 0.000 0.662 111 A CB -0.608 18.285 19.000 -0.178 0.000 0.812 111 A HN 0.695 nan 8.150 nan 0.000 0.450 112 H N -1.589 117.307 119.070 -0.289 0.000 2.582 112 H HA 0.307 4.863 4.556 -0.001 0.000 0.269 112 H C -0.117 175.111 175.328 -0.167 0.000 0.962 112 H CA 0.517 56.420 56.048 -0.242 0.000 1.230 112 H CB 0.474 30.004 29.762 -0.387 0.000 1.445 112 H HN 0.305 nan 8.280 nan 0.000 0.528 113 L N 2.287 123.474 121.223 -0.060 0.000 2.861 113 L HA 0.193 4.533 4.340 -0.000 0.000 0.290 113 L C -1.752 175.136 176.870 0.030 0.000 1.346 113 L CA -1.095 53.744 54.840 -0.003 0.000 0.779 113 L CB 1.459 43.534 42.059 0.026 0.000 1.143 113 L HN -0.050 nan 8.230 nan 0.000 0.548 114 P HA -0.226 nan 4.420 nan 0.000 0.218 114 P C 1.404 178.757 177.300 0.089 0.000 1.148 114 P CA 1.568 64.696 63.100 0.046 0.000 0.822 114 P CB 0.521 32.221 31.700 0.000 0.000 0.784 115 A N 0.638 123.495 122.820 0.062 0.000 1.897 115 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 115 A C 2.184 179.815 177.584 0.078 0.000 1.181 115 A CA 1.233 53.305 52.037 0.059 0.000 0.620 115 A CB -0.775 18.247 19.000 0.038 0.000 0.821 115 A HN 0.086 nan 8.150 nan 0.000 0.443 116 E N -1.169 119.090 120.200 0.099 0.000 2.299 116 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 116 E C -0.070 176.624 176.600 0.157 0.000 0.998 116 E CA 0.109 56.575 56.400 0.109 0.000 0.851 116 E CB -0.183 29.581 29.700 0.107 0.000 0.795 116 E HN 0.549 nan 8.360 nan 0.000 0.492 117 F N 3.642 123.605 119.950 0.021 0.000 2.659 117 F HA 0.016 4.543 4.527 -0.000 0.000 0.360 117 F C 0.668 176.504 175.800 0.060 0.000 1.218 117 F CA -0.358 57.662 58.000 0.032 0.000 1.317 117 F CB -0.505 38.497 39.000 0.003 0.000 1.697 117 F HN -0.247 nan 8.300 nan 0.000 0.637 118 T N 0.659 115.172 114.554 -0.068 0.000 2.828 118 T HA 0.204 4.554 4.350 -0.000 0.000 0.290 118 T C -1.522 173.089 174.700 -0.148 0.000 1.019 118 T CA -1.552 60.510 62.100 -0.062 0.000 1.031 118 T CB 1.272 70.119 68.868 -0.035 0.000 1.001 118 T HN 0.116 nan 8.240 nan 0.000 0.531 119 P HA -0.074 nan 4.420 nan 0.000 0.216 119 P C 1.634 178.858 177.300 -0.127 0.000 1.150 119 P CA 1.544 64.582 63.100 -0.104 0.000 0.843 119 P CB -0.276 31.381 31.700 -0.071 0.000 0.787 120 A N -0.831 121.931 122.820 -0.096 0.000 1.902 120 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 120 A C 2.292 179.825 177.584 -0.085 0.000 1.181 120 A CA 1.760 53.752 52.037 -0.076 0.000 0.623 120 A CB -1.604 17.365 19.000 -0.051 0.000 0.818 120 A HN 0.036 nan 8.150 nan 0.000 0.443 121 V N -0.556 119.282 119.914 -0.127 0.000 2.358 121 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 121 V C 2.394 178.375 176.094 -0.187 0.000 1.047 121 V CA 2.215 64.431 62.300 -0.139 0.000 1.035 121 V CB -1.137 30.589 31.823 -0.162 0.000 0.658 121 V HN 0.859 nan 8.190 nan 0.000 0.452 122 H N 0.503 119.238 119.070 -0.559 0.000 2.289 122 H HA -0.237 4.319 4.556 -0.000 0.000 0.296 122 H C 2.254 177.488 175.328 -0.155 0.000 1.091 122 H CA 1.756 57.462 56.048 -0.569 0.000 1.274 122 H CB 0.008 29.409 29.762 -0.602 0.000 1.364 122 H HN 0.403 nan 8.280 nan 0.000 0.490 123 A N -0.035 122.794 122.820 0.016 0.000 1.908 123 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 123 A C 2.589 180.205 177.584 0.054 0.000 1.181 123 A CA 1.923 53.962 52.037 0.002 0.000 0.627 123 A CB -0.786 18.177 19.000 -0.062 0.000 0.818 123 A HN 0.515 nan 8.150 nan 0.000 0.445 124 S N -0.393 115.329 115.700 0.037 0.000 2.383 124 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 124 S C 1.811 176.485 174.600 0.123 0.000 1.026 124 S CA 1.228 59.461 58.200 0.057 0.000 0.981 124 S CB -0.372 62.840 63.200 0.019 0.000 0.818 124 S HN 0.498 nan 8.310 nan 0.000 0.472 125 L N 1.081 122.389 121.223 0.142 0.000 2.056 125 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 125 L C 2.346 179.370 176.870 0.256 0.000 1.078 125 L CA 1.405 56.387 54.840 0.238 0.000 0.749 125 L CB -0.531 41.679 42.059 0.252 0.000 0.901 125 L HN 0.281 nan 8.230 nan 0.000 0.433 126 D N 0.065 120.598 120.400 0.222 0.000 2.123 126 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 126 D C 2.174 178.550 176.300 0.127 0.000 0.992 126 D CA 1.349 55.464 54.000 0.192 0.000 0.833 126 D CB 0.216 41.148 40.800 0.221 0.000 0.954 126 D HN 0.102 nan 8.370 nan 0.000 0.455 127 K N -0.528 119.944 120.400 0.121 0.000 2.025 127 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 127 K C 2.163 178.818 176.600 0.092 0.000 1.049 127 K CA 0.782 57.119 56.287 0.083 0.000 0.933 127 K CB -0.532 32.013 32.500 0.076 0.000 0.714 127 K HN 0.251 nan 8.250 nan 0.000 0.438 128 F N 2.452 122.402 119.950 0.000 0.000 2.095 128 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 128 F C 1.908 177.690 175.800 -0.030 0.000 1.104 128 F CA 1.338 59.324 58.000 -0.024 0.000 1.232 128 F CB -0.431 38.550 39.000 -0.033 0.000 0.987 128 F HN -0.119 nan 8.300 nan 0.000 0.475 129 L N -0.150 120.955 121.223 -0.196 0.000 2.191 129 L HA -0.159 4.180 4.340 -0.000 0.000 0.212 129 L C 2.723 179.471 176.870 -0.203 0.000 1.103 129 L CA 0.961 55.635 54.840 -0.275 0.000 0.769 129 L CB -1.070 40.971 42.059 -0.030 0.000 0.908 129 L HN 0.302 nan 8.230 nan 0.000 0.438 130 A N -0.701 122.049 122.820 -0.117 0.000 1.930 130 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 130 A C 2.495 179.988 177.584 -0.152 0.000 1.175 130 A CA 1.798 53.779 52.037 -0.094 0.000 0.627 130 A CB -0.404 18.572 19.000 -0.041 0.000 0.815 130 A HN 0.364 nan 8.150 nan 0.000 0.443 131 S N -0.200 115.390 115.700 -0.183 0.000 2.368 131 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 131 S C 1.890 176.338 174.600 -0.253 0.000 1.029 131 S CA 1.389 59.477 58.200 -0.188 0.000 0.988 131 S CB -0.508 62.605 63.200 -0.145 0.000 0.838 131 S HN 0.339 nan 8.310 nan 0.000 0.462 132 V N 2.021 121.708 119.914 -0.379 0.000 2.287 132 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 132 V C 2.456 178.381 176.094 -0.283 0.000 1.053 132 V CA 1.986 64.071 62.300 -0.358 0.000 1.027 132 V CB -1.045 30.484 31.823 -0.491 0.000 0.646 132 V HN 0.431 nan 8.190 nan 0.000 0.447 133 S N -0.293 115.242 115.700 -0.275 0.000 2.370 133 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 133 S C 2.079 176.386 174.600 -0.488 0.000 1.033 133 S CA 1.977 59.929 58.200 -0.414 0.000 1.011 133 S CB -0.497 62.569 63.200 -0.224 0.000 0.852 133 S HN 0.687 nan 8.310 nan 0.000 0.457 134 T N 2.113 116.489 114.554 -0.297 0.000 2.746 134 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 134 T C 1.928 176.507 174.700 -0.202 0.000 1.039 134 T CA 1.266 63.227 62.100 -0.231 0.000 1.142 134 T CB -0.393 68.377 68.868 -0.164 0.000 0.866 134 T HN 0.207 nan 8.240 nan 0.000 0.444 135 V N 1.519 121.320 119.914 -0.187 0.000 2.358 135 V HA -0.053 4.067 4.120 -0.000 0.000 0.246 135 V C 2.378 178.462 176.094 -0.016 0.000 1.047 135 V CA 1.338 63.585 62.300 -0.089 0.000 1.035 135 V CB -0.616 31.152 31.823 -0.093 0.000 0.658 135 V HN 0.466 nan 8.190 nan 0.000 0.452 136 L N 0.681 121.796 121.223 -0.181 0.000 2.376 136 L HA -0.054 4.286 4.340 -0.000 0.000 0.219 136 L C 2.248 178.989 176.870 -0.216 0.000 1.133 136 L CA 1.642 56.375 54.840 -0.178 0.000 0.816 136 L CB -0.817 41.078 42.059 -0.273 0.000 0.933 136 L HN 0.573 nan 8.230 nan 0.000 0.449 137 T N -5.568 108.788 114.554 -0.330 0.000 3.069 137 T HA 0.160 4.509 4.350 -0.000 0.000 0.252 137 T C 0.739 175.395 174.700 -0.073 0.000 1.053 137 T CA -0.246 61.711 62.100 -0.238 0.000 0.964 137 T CB 0.281 68.928 68.868 -0.368 0.000 1.005 137 T HN -0.008 nan 8.240 nan 0.000 0.532 138 S N 1.377 117.078 115.700 0.003 0.000 2.525 138 S HA 0.474 4.944 4.470 -0.000 0.000 0.290 138 S C -0.361 174.325 174.600 0.144 0.000 1.152 138 S CA -0.885 57.372 58.200 0.096 0.000 1.072 138 S CB 1.461 64.747 63.200 0.144 0.000 1.027 138 S HN 0.283 nan 8.310 nan 0.000 0.500 139 K N 2.694 123.150 120.400 0.094 0.000 2.299 139 K HA 0.224 4.543 4.320 -0.000 0.000 0.268 139 K C -0.767 175.885 176.600 0.087 0.000 1.075 139 K CA -0.237 56.068 56.287 0.030 0.000 0.936 139 K CB 0.344 32.856 32.500 0.021 0.000 1.228 139 K HN 0.794 nan 8.250 nan 0.000 0.454 140 Y N -0.570 119.741 120.300 0.018 0.000 2.706 140 Y HA 0.389 4.938 4.550 -0.000 0.000 0.255 140 Y C 0.210 176.116 175.900 0.011 0.000 1.163 140 Y CA -0.836 57.268 58.100 0.007 0.000 1.174 140 Y CB 0.048 38.504 38.460 -0.007 0.000 1.200 140 Y HN 0.283 nan 8.280 nan 0.000 0.544 141 R N 0.000 120.440 120.500 -0.100 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.058 56.100 -0.071 0.000 0.921 141 R CB 0.000 30.200 30.300 -0.167 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535