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 1yca_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTTLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.857 174.900 -0.071 0.000 0.946 1 G CA 0.000 45.123 45.100 0.038 0.000 0.502 2 L N 1.750 122.859 121.223 -0.191 0.000 2.376 2 L HA 0.769 5.109 4.340 -0.001 0.000 0.267 2 L C 1.192 177.957 176.870 -0.175 0.000 1.035 2 L CA -0.536 54.084 54.840 -0.367 0.000 0.800 2 L CB 1.642 43.091 42.059 -1.017 0.000 1.290 2 L HN 0.213 nan 8.230 nan 0.000 0.462 3 S N -1.427 114.185 115.700 -0.147 0.000 2.655 3 S HA 0.160 4.630 4.470 -0.001 0.000 0.265 3 S C 0.490 175.123 174.600 0.054 0.000 1.240 3 S CA -0.440 57.746 58.200 -0.022 0.000 0.986 3 S CB 0.597 63.778 63.200 -0.032 0.000 0.985 3 S HN 0.572 nan 8.310 nan 0.000 0.562 4 D N 1.265 121.735 120.400 0.117 0.000 2.178 4 D HA 0.025 4.664 4.640 -0.001 0.000 0.201 4 D C 2.078 178.465 176.300 0.143 0.000 0.980 4 D CA 1.549 55.657 54.000 0.180 0.000 0.842 4 D CB -1.064 39.807 40.800 0.118 0.000 0.948 4 D HN 0.757 nan 8.370 nan 0.000 0.472 5 G N 0.851 109.692 108.800 0.068 0.000 2.446 5 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 5 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 5 G C 1.583 176.495 174.900 0.020 0.000 1.168 5 G CA 0.693 45.815 45.100 0.037 0.000 0.771 5 G HN 0.286 nan 8.290 nan 0.000 0.551 6 E N -0.421 119.755 120.200 -0.040 0.000 2.015 6 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 6 E C 2.236 178.774 176.600 -0.103 0.000 0.991 6 E CA 0.774 57.092 56.400 -0.136 0.000 0.802 6 E CB -0.267 29.264 29.700 -0.282 0.000 0.759 6 E HN 0.664 nan 8.360 nan 0.000 0.447 7 W N 0.992 122.291 121.300 -0.003 0.000 2.313 7 W HA -0.266 4.394 4.660 -0.001 0.000 0.293 7 W C 2.608 179.132 176.519 0.009 0.000 1.216 7 W CA 0.677 58.018 57.345 -0.006 0.000 1.223 7 W CB -0.012 29.436 29.460 -0.019 0.000 1.138 7 W HN 0.189 nan 8.180 nan 0.000 0.535 8 Q N 0.200 120.137 119.800 0.229 0.000 2.137 8 Q HA -0.072 4.267 4.340 -0.001 0.000 0.198 8 Q C 2.023 178.097 176.000 0.123 0.000 0.960 8 Q CA 1.365 57.260 55.803 0.154 0.000 0.847 8 Q CB -0.611 28.190 28.738 0.104 0.000 0.915 8 Q HN 0.341 nan 8.270 nan 0.000 0.448 9 L N -0.843 120.433 121.223 0.088 0.000 2.083 9 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 9 L C 2.119 179.064 176.870 0.125 0.000 1.083 9 L CA 0.838 55.725 54.840 0.077 0.000 0.752 9 L CB -0.398 41.676 42.059 0.026 0.000 0.899 9 L HN 0.110 nan 8.230 nan 0.000 0.433 10 V N 0.161 120.159 119.914 0.140 0.000 2.261 10 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 10 V C 2.377 178.622 176.094 0.252 0.000 1.047 10 V CA 1.643 64.062 62.300 0.199 0.000 1.015 10 V CB -0.400 31.534 31.823 0.185 0.000 0.642 10 V HN 0.357 nan 8.190 nan 0.000 0.446 11 L N 0.106 121.473 121.223 0.240 0.000 2.131 11 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 11 L C 2.435 179.416 176.870 0.185 0.000 1.092 11 L CA 1.332 56.299 54.840 0.211 0.000 0.759 11 L CB -0.815 41.337 42.059 0.154 0.000 0.903 11 L HN 0.401 nan 8.230 nan 0.000 0.435 12 N N -0.093 118.693 118.700 0.143 0.000 2.106 12 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 12 N C 1.832 177.387 175.510 0.075 0.000 1.029 12 N CA 1.002 54.107 53.050 0.092 0.000 0.848 12 N CB -0.478 38.056 38.487 0.079 0.000 1.007 12 N HN 0.041 nan 8.380 nan 0.000 0.423 13 V N 0.363 120.349 119.914 0.121 0.000 2.453 13 V HA -0.108 4.012 4.120 -0.001 0.000 0.247 13 V C 1.852 177.948 176.094 0.003 0.000 1.048 13 V CA 0.905 63.246 62.300 0.069 0.000 1.049 13 V CB -0.328 31.621 31.823 0.210 0.000 0.672 13 V HN 0.495 nan 8.190 nan 0.000 0.457 14 W N 0.778 122.042 121.300 -0.059 0.000 2.392 14 W HA -0.109 4.551 4.660 -0.000 0.000 0.279 14 W C 1.965 178.401 176.519 -0.138 0.000 1.225 14 W CA 1.213 58.496 57.345 -0.103 0.000 1.233 14 W CB -0.344 29.089 29.460 -0.046 0.000 1.122 14 W HN 0.405 nan 8.180 nan 0.000 0.561 15 G N 0.851 109.624 108.800 -0.044 0.000 2.448 15 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.219 15 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.219 15 G C 1.555 176.301 174.900 -0.258 0.000 1.127 15 G CA 0.688 45.720 45.100 -0.114 0.000 0.766 15 G HN 0.032 nan 8.290 nan 0.000 0.552 16 K N 0.353 120.539 120.400 -0.357 0.000 2.103 16 K HA 0.084 4.404 4.320 -0.001 0.000 0.204 16 K C 2.602 178.809 176.600 -0.654 0.000 1.052 16 K CA 0.377 56.387 56.287 -0.463 0.000 0.945 16 K CB -0.859 31.206 32.500 -0.725 0.000 0.722 16 K HN 0.278 nan 8.250 nan 0.000 0.443 17 V N 1.677 121.014 119.914 -0.962 0.000 2.343 17 V HA -0.186 3.933 4.120 -0.001 0.000 0.247 17 V C 2.081 177.671 176.094 -0.841 0.000 1.051 17 V CA 1.581 63.039 62.300 -1.404 0.000 1.036 17 V CB -0.365 30.343 31.823 -1.858 0.000 0.654 17 V HN 0.368 nan 8.190 nan 0.000 0.451 18 E N 0.021 119.844 120.200 -0.628 0.000 2.333 18 E HA -0.141 4.209 4.350 -0.001 0.000 0.198 18 E C 2.115 178.604 176.600 -0.184 0.000 1.007 18 E CA 0.995 57.207 56.400 -0.314 0.000 0.845 18 E CB -0.165 29.426 29.700 -0.182 0.000 0.766 18 E HN 0.609 nan 8.360 nan 0.000 0.507 19 A N 1.077 123.786 122.820 -0.186 0.000 2.206 19 A HA -0.086 4.234 4.320 -0.001 0.000 0.211 19 A C 0.618 178.175 177.584 -0.046 0.000 1.158 19 A CA 0.760 52.744 52.037 -0.088 0.000 0.761 19 A CB 0.328 19.285 19.000 -0.071 0.000 0.801 19 A HN 0.116 nan 8.150 nan 0.000 0.473 20 D N -1.620 118.747 120.400 -0.055 0.000 3.117 20 D HA 0.154 4.793 4.640 -0.001 0.000 0.241 20 D C 0.474 176.820 176.300 0.076 0.000 1.385 20 D CA -0.177 53.850 54.000 0.045 0.000 0.855 20 D CB -0.129 40.736 40.800 0.107 0.000 1.498 20 D HN -0.143 nan 8.370 nan 0.000 0.584 21 V N 1.238 121.134 119.914 -0.030 0.000 2.427 21 V HA -0.066 4.054 4.120 -0.001 0.000 0.248 21 V C 2.623 178.725 176.094 0.013 0.000 1.051 21 V CA 2.044 64.316 62.300 -0.047 0.000 1.048 21 V CB -0.613 31.178 31.823 -0.053 0.000 0.666 21 V HN 0.540 nan 8.190 nan 0.000 0.456 22 A N 0.750 123.577 122.820 0.011 0.000 1.898 22 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 22 A C 2.417 179.997 177.584 -0.006 0.000 1.181 22 A CA 1.878 53.918 52.037 0.005 0.000 0.620 22 A CB -1.187 17.816 19.000 0.005 0.000 0.819 22 A HN 0.512 nan 8.150 nan 0.000 0.442 23 G N -1.327 107.470 108.800 -0.005 0.000 2.422 23 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.218 23 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.218 23 G C 1.375 176.207 174.900 -0.112 0.000 1.146 23 G CA 1.281 46.341 45.100 -0.067 0.000 0.769 23 G HN 0.682 nan 8.290 nan 0.000 0.547 24 H N -0.021 118.983 119.070 -0.111 0.000 2.428 24 H HA 0.090 4.645 4.556 -0.001 0.000 0.296 24 H C 2.771 178.028 175.328 -0.119 0.000 1.062 24 H CA 1.105 57.075 56.048 -0.130 0.000 1.350 24 H CB -0.181 29.470 29.762 -0.185 0.000 1.403 24 H HN 0.348 nan 8.280 nan 0.000 0.533 25 G N -0.122 108.692 108.800 0.023 0.000 2.403 25 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.216 25 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.216 25 G C 1.554 176.412 174.900 -0.070 0.000 1.154 25 G CA 0.565 45.655 45.100 -0.016 0.000 0.784 25 G HN 0.418 nan 8.290 nan 0.000 0.538 26 Q N 0.403 120.153 119.800 -0.082 0.000 2.079 26 Q HA -0.106 4.233 4.340 -0.001 0.000 0.200 26 Q C 2.307 178.209 176.000 -0.164 0.000 0.974 26 Q CA 1.458 57.184 55.803 -0.127 0.000 0.840 26 Q CB -0.178 28.498 28.738 -0.103 0.000 0.898 26 Q HN 0.642 nan 8.270 nan 0.000 0.430 27 E N -0.094 120.016 120.200 -0.150 0.000 2.153 27 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 27 E C 2.154 178.653 176.600 -0.167 0.000 0.988 27 E CA 1.236 57.539 56.400 -0.162 0.000 0.811 27 E CB -0.001 29.596 29.700 -0.172 0.000 0.746 27 E HN 0.198 nan 8.360 nan 0.000 0.466 28 V N 1.927 121.754 119.914 -0.145 0.000 2.261 28 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 28 V C 2.376 178.319 176.094 -0.251 0.000 1.047 28 V CA 1.588 63.805 62.300 -0.138 0.000 1.015 28 V CB -0.466 31.315 31.823 -0.070 0.000 0.642 28 V HN 0.253 nan 8.190 nan 0.000 0.446 29 L N -0.859 120.156 121.223 -0.347 0.000 2.083 29 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 29 L C 2.364 178.689 176.870 -0.908 0.000 1.083 29 L CA 1.590 55.982 54.840 -0.746 0.000 0.752 29 L CB -0.521 41.103 42.059 -0.724 0.000 0.899 29 L HN 0.276 nan 8.230 nan 0.000 0.433 30 I N -0.847 119.441 120.570 -0.469 0.000 2.226 30 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 30 I C 2.814 178.797 176.117 -0.223 0.000 1.100 30 I CA 0.840 61.974 61.300 -0.278 0.000 1.374 30 I CB -0.256 37.644 38.000 -0.166 0.000 1.057 30 I HN 0.205 nan 8.210 nan 0.000 0.413 31 R N 0.383 120.761 120.500 -0.203 0.000 2.091 31 R HA -0.175 4.164 4.340 -0.001 0.000 0.238 31 R C 2.217 178.451 176.300 -0.111 0.000 1.136 31 R CA 1.389 57.413 56.100 -0.128 0.000 0.959 31 R CB -1.132 29.112 30.300 -0.094 0.000 0.856 31 R HN 0.309 nan 8.270 nan 0.000 0.437 32 L N 0.013 121.118 121.223 -0.198 0.000 2.046 32 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 32 L C 1.858 178.713 176.870 -0.026 0.000 1.077 32 L CA 1.729 56.498 54.840 -0.119 0.000 0.747 32 L CB -0.447 41.448 42.059 -0.272 0.000 0.896 32 L HN -0.054 nan 8.230 nan 0.000 0.432 33 F N -0.148 119.767 119.950 -0.059 0.000 2.293 33 F HA -0.003 4.523 4.527 -0.001 0.000 0.297 33 F C 2.184 177.926 175.800 -0.096 0.000 1.089 33 F CA 0.643 58.593 58.000 -0.083 0.000 1.377 33 F CB -0.871 38.050 39.000 -0.132 0.000 1.051 33 F HN 0.076 nan 8.300 nan 0.000 0.511 34 K N -0.003 120.428 120.400 0.052 0.000 2.243 34 K HA 0.124 4.443 4.320 -0.001 0.000 0.201 34 K C 2.343 178.877 176.600 -0.110 0.000 1.051 34 K CA 0.935 57.207 56.287 -0.025 0.000 0.970 34 K CB -1.248 31.224 32.500 -0.048 0.000 0.755 34 K HN 0.289 nan 8.250 nan 0.000 0.465 35 G N 0.718 109.427 108.800 -0.153 0.000 2.396 35 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.214 35 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.214 35 G C 0.366 174.746 174.900 -0.866 0.000 1.166 35 G CA 0.285 45.138 45.100 -0.412 0.000 0.793 35 G HN 0.332 nan 8.290 nan 0.000 0.533 36 H N -0.167 118.786 119.070 -0.195 0.000 2.761 36 H HA 0.210 4.766 4.556 -0.001 0.000 0.263 36 H C -2.123 173.144 175.328 -0.101 0.000 1.292 36 H CA -1.377 54.507 56.048 -0.273 0.000 1.540 36 H CB 2.144 31.542 29.762 -0.606 0.000 1.569 36 H HN 0.103 nan 8.280 nan 0.000 0.510 37 P HA -0.192 nan 4.420 nan 0.000 0.221 37 P C 1.732 179.057 177.300 0.042 0.000 1.145 37 P CA 1.050 64.163 63.100 0.022 0.000 0.795 37 P CB 0.415 32.106 31.700 -0.014 0.000 0.775 38 E N -0.198 120.031 120.200 0.048 0.000 2.265 38 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 38 E C 1.383 178.031 176.600 0.080 0.000 0.996 38 E CA 1.868 58.322 56.400 0.090 0.000 0.832 38 E CB -1.687 28.105 29.700 0.155 0.000 0.756 38 E HN 0.328 nan 8.360 nan 0.000 0.491 39 T N -0.314 114.243 114.554 0.005 0.000 2.867 39 T HA -0.087 4.262 4.350 -0.001 0.000 0.268 39 T C 1.959 176.857 174.700 0.330 0.000 1.057 39 T CA 0.835 62.970 62.100 0.059 0.000 1.136 39 T CB -0.397 68.526 68.868 0.091 0.000 0.874 39 T HN 0.121 nan 8.240 nan 0.000 0.466 40 L N 1.242 122.548 121.223 0.139 0.000 2.191 40 L HA 0.035 4.374 4.340 -0.001 0.000 0.212 40 L C 2.235 179.145 176.870 0.068 0.000 1.103 40 L CA 1.591 56.328 54.840 -0.172 0.000 0.769 40 L CB -0.692 41.122 42.059 -0.408 0.000 0.908 40 L HN 0.060 nan 8.230 nan 0.000 0.438 41 E N -0.221 120.044 120.200 0.109 0.000 2.265 41 E HA -0.205 4.145 4.350 -0.001 0.000 0.196 41 E C 2.057 178.731 176.600 0.124 0.000 0.996 41 E CA 0.702 57.166 56.400 0.107 0.000 0.832 41 E CB -0.122 29.646 29.700 0.113 0.000 0.756 41 E HN 0.333 nan 8.360 nan 0.000 0.491 42 K N -0.617 119.891 120.400 0.179 0.000 2.366 42 K HA 0.026 4.345 4.320 -0.001 0.000 0.198 42 K C -0.141 176.366 176.600 -0.155 0.000 1.044 42 K CA 0.183 56.482 56.287 0.021 0.000 0.973 42 K CB 0.041 32.546 32.500 0.009 0.000 0.767 42 K HN -0.019 nan 8.250 nan 0.000 0.475 43 F N 1.012 120.966 119.950 0.007 0.000 2.309 43 F HA 0.146 4.672 4.527 -0.001 0.000 0.366 43 F C 0.840 176.563 175.800 -0.127 0.000 1.104 43 F CA -0.912 57.047 58.000 -0.067 0.000 1.179 43 F CB 0.834 39.878 39.000 0.072 0.000 1.437 43 F HN -0.105 nan 8.300 nan 0.000 0.528 44 D N 1.333 121.719 120.400 -0.023 0.000 2.133 44 D HA -0.214 4.426 4.640 -0.001 0.000 0.192 44 D C 2.081 178.338 176.300 -0.071 0.000 1.001 44 D CA 1.528 55.501 54.000 -0.044 0.000 0.844 44 D CB 0.172 40.931 40.800 -0.070 0.000 0.944 44 D HN 0.350 nan 8.370 nan 0.000 0.447 45 K N -0.892 119.382 120.400 -0.211 0.000 2.280 45 K HA -0.109 4.211 4.320 -0.001 0.000 0.202 45 K C 0.761 177.178 176.600 -0.306 0.000 1.047 45 K CA 0.706 56.768 56.287 -0.375 0.000 0.942 45 K CB 0.026 32.059 32.500 -0.777 0.000 0.739 45 K HN 0.240 nan 8.250 nan 0.000 0.457 46 F N 0.196 120.188 119.950 0.070 0.000 2.746 46 F HA 0.133 4.660 4.527 -0.001 0.000 0.320 46 F C 1.275 176.998 175.800 -0.130 0.000 1.097 46 F CA -0.338 57.618 58.000 -0.073 0.000 1.195 46 F CB 0.220 39.065 39.000 -0.258 0.000 1.056 46 F HN -0.122 nan 8.300 nan 0.000 0.562 47 K N 0.059 120.526 120.400 0.112 0.000 2.281 47 K HA -0.235 4.085 4.320 -0.001 0.000 0.203 47 K C 1.436 178.080 176.600 0.073 0.000 1.046 47 K CA 2.145 58.462 56.287 0.050 0.000 0.938 47 K CB -0.967 31.565 32.500 0.052 0.000 0.737 47 K HN 0.529 nan 8.250 nan 0.000 0.458 48 H N 0.344 119.420 119.070 0.009 0.000 2.547 48 H HA 0.158 4.714 4.556 -0.001 0.000 0.272 48 H C 0.202 175.533 175.328 0.004 0.000 0.989 48 H CA -0.154 55.900 56.048 0.008 0.000 1.214 48 H CB -0.143 29.628 29.762 0.015 0.000 1.389 48 H HN -0.007 nan 8.280 nan 0.000 0.577 49 L N 1.640 122.737 121.223 -0.210 0.000 2.360 49 L HA 0.124 4.464 4.340 -0.001 0.000 0.276 49 L C 0.671 177.469 176.870 -0.119 0.000 1.121 49 L CA -0.331 54.371 54.840 -0.230 0.000 0.845 49 L CB 0.912 42.821 42.059 -0.250 0.000 1.143 49 L HN 0.219 nan 8.230 nan 0.000 0.452 50 K N 1.098 121.445 120.400 -0.089 0.000 2.367 50 K HA 0.200 4.520 4.320 -0.001 0.000 0.195 50 K C 0.341 176.912 176.600 -0.048 0.000 1.060 50 K CA 0.249 56.507 56.287 -0.049 0.000 1.022 50 K CB 0.655 33.141 32.500 -0.024 0.000 0.894 50 K HN 0.745 nan 8.250 nan 0.000 0.540 51 S N -1.523 114.143 115.700 -0.057 0.000 2.643 51 S HA 0.222 4.692 4.470 -0.001 0.000 0.270 51 S C 0.790 175.359 174.600 -0.051 0.000 1.166 51 S CA -0.698 57.475 58.200 -0.045 0.000 0.815 51 S CB 1.832 65.010 63.200 -0.036 0.000 1.139 51 S HN 0.043 nan 8.310 nan 0.000 0.472 52 E N 0.469 120.643 120.200 -0.044 0.000 2.072 52 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 52 E C 0.779 177.347 176.600 -0.054 0.000 0.985 52 E CA 1.672 58.044 56.400 -0.048 0.000 0.801 52 E CB -0.313 29.358 29.700 -0.047 0.000 0.750 52 E HN 0.650 nan 8.360 nan 0.000 0.452 53 D N 0.499 120.871 120.400 -0.047 0.000 2.178 53 D HA -0.146 4.494 4.640 -0.001 0.000 0.201 53 D C 1.623 177.894 176.300 -0.048 0.000 0.980 53 D CA 0.960 54.934 54.000 -0.044 0.000 0.842 53 D CB 0.001 40.781 40.800 -0.034 0.000 0.948 53 D HN 0.408 nan 8.370 nan 0.000 0.472 54 E N -0.020 120.147 120.200 -0.055 0.000 2.158 54 E HA -0.034 4.316 4.350 -0.001 0.000 0.191 54 E C 2.180 178.726 176.600 -0.090 0.000 0.982 54 E CA 0.355 56.714 56.400 -0.068 0.000 0.823 54 E CB 0.085 29.734 29.700 -0.084 0.000 0.766 54 E HN 0.241 nan 8.360 nan 0.000 0.468 55 M N 0.549 120.093 119.600 -0.093 0.000 2.099 55 M HA -0.158 4.321 4.480 -0.001 0.000 0.262 55 M C 2.112 178.350 176.300 -0.103 0.000 1.067 55 M CA 1.391 56.624 55.300 -0.112 0.000 1.124 55 M CB -0.067 32.487 32.600 -0.076 0.000 1.353 55 M HN -0.084 nan 8.290 nan 0.000 0.410 56 K N 0.037 120.389 120.400 -0.081 0.000 2.152 56 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 56 K C 1.873 178.439 176.600 -0.056 0.000 1.048 56 K CA 1.454 57.698 56.287 -0.072 0.000 0.933 56 K CB -0.153 32.310 32.500 -0.062 0.000 0.721 56 K HN 0.319 nan 8.250 nan 0.000 0.447 57 A N 0.836 123.628 122.820 -0.046 0.000 2.081 57 A HA -0.001 4.318 4.320 -0.001 0.000 0.214 57 A C 1.154 178.732 177.584 -0.011 0.000 1.158 57 A CA 0.069 52.091 52.037 -0.025 0.000 0.724 57 A CB 0.095 19.085 19.000 -0.017 0.000 0.826 57 A HN 0.173 nan 8.150 nan 0.000 0.463 58 S N 0.768 116.454 115.700 -0.024 0.000 2.515 58 S HA 0.038 4.507 4.470 -0.001 0.000 0.285 58 S C 1.191 175.811 174.600 0.033 0.000 1.265 58 S CA 0.387 58.595 58.200 0.013 0.000 1.079 58 S CB 0.340 63.530 63.200 -0.016 0.000 0.877 58 S HN 0.630 nan 8.310 nan 0.000 0.493 59 E N 3.436 123.678 120.200 0.070 0.000 2.112 59 E HA -0.130 4.219 4.350 -0.001 0.000 0.190 59 E C 0.490 177.160 176.600 0.117 0.000 0.979 59 E CA 0.952 57.395 56.400 0.072 0.000 0.814 59 E CB -0.233 29.507 29.700 0.067 0.000 0.762 59 E HN 0.654 nan 8.360 nan 0.000 0.460 60 D N 1.219 121.732 120.400 0.188 0.000 2.224 60 D HA -0.092 4.548 4.640 -0.001 0.000 0.205 60 D C 2.090 178.647 176.300 0.427 0.000 0.965 60 D CA 0.480 54.655 54.000 0.292 0.000 0.852 60 D CB -0.150 40.844 40.800 0.324 0.000 0.947 60 D HN 0.208 nan 8.370 nan 0.000 0.494 61 L N 0.806 122.194 121.223 0.275 0.000 2.017 61 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 61 L C 2.290 179.146 176.870 -0.024 0.000 1.073 61 L CA 1.540 56.241 54.840 -0.232 0.000 0.745 61 L CB -0.050 41.731 42.059 -0.464 0.000 0.894 61 L HN -0.106 nan 8.230 nan 0.000 0.432 62 K N -0.236 120.169 120.400 0.009 0.000 2.057 62 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 62 K C 2.098 178.734 176.600 0.059 0.000 1.049 62 K CA 1.550 57.843 56.287 0.009 0.000 0.931 62 K CB 0.026 32.529 32.500 0.004 0.000 0.714 62 K HN 0.264 nan 8.250 nan 0.000 0.440 63 K N -1.000 119.471 120.400 0.119 0.000 2.103 63 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 63 K C 2.132 178.816 176.600 0.140 0.000 1.052 63 K CA 1.397 57.756 56.287 0.120 0.000 0.945 63 K CB -0.217 32.365 32.500 0.137 0.000 0.722 63 K HN 0.269 nan 8.250 nan 0.000 0.443 64 H N 0.328 119.499 119.070 0.168 0.000 2.389 64 H HA -0.034 4.522 4.556 -0.001 0.000 0.299 64 H C 1.996 177.407 175.328 0.139 0.000 1.081 64 H CA 1.768 57.947 56.048 0.218 0.000 1.345 64 H CB -0.296 29.719 29.762 0.420 0.000 1.393 64 H HN 0.248 nan 8.280 nan 0.000 0.520 65 G N 0.144 108.981 108.800 0.061 0.000 2.418 65 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.217 65 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.217 65 G C 1.726 176.607 174.900 -0.032 0.000 1.158 65 G CA 0.728 45.818 45.100 -0.016 0.000 0.771 65 G HN 0.519 nan 8.290 nan 0.000 0.545 66 N N 0.105 118.798 118.700 -0.013 0.000 2.043 66 N HA -0.148 4.592 4.740 -0.001 0.000 0.193 66 N C 2.195 177.697 175.510 -0.014 0.000 1.037 66 N CA 1.939 54.988 53.050 -0.002 0.000 0.851 66 N CB -0.248 38.248 38.487 0.016 0.000 1.027 66 N HN 0.226 nan 8.380 nan 0.000 0.422 67 T N 0.012 114.534 114.554 -0.054 0.000 2.684 67 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 67 T C 1.809 176.454 174.700 -0.092 0.000 1.036 67 T CA 1.907 63.962 62.100 -0.076 0.000 1.148 67 T CB -0.549 68.229 68.868 -0.149 0.000 0.863 67 T HN 0.386 nan 8.240 nan 0.000 0.436 68 T N 2.246 116.702 114.554 -0.162 0.000 2.770 68 T HA 0.121 4.471 4.350 -0.001 0.000 0.263 68 T C 1.984 176.691 174.700 0.010 0.000 1.039 68 T CA 0.769 62.828 62.100 -0.068 0.000 1.142 68 T CB -0.344 68.502 68.868 -0.037 0.000 0.868 68 T HN 0.237 nan 8.240 nan 0.000 0.435 69 L N 0.768 122.020 121.223 0.048 0.000 2.217 69 L HA -0.051 4.288 4.340 -0.001 0.000 0.211 69 L C 2.829 179.821 176.870 0.203 0.000 1.107 69 L CA 0.960 55.901 54.840 0.168 0.000 0.783 69 L CB -1.030 41.121 42.059 0.154 0.000 0.919 69 L HN 0.308 nan 8.230 nan 0.000 0.442 70 T N 0.256 114.873 114.554 0.105 0.000 2.708 70 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 70 T C 2.025 176.759 174.700 0.057 0.000 1.037 70 T CA 1.518 63.675 62.100 0.095 0.000 1.146 70 T CB -0.100 68.800 68.868 0.054 0.000 0.865 70 T HN 0.453 nan 8.240 nan 0.000 0.435 71 A N 0.869 123.704 122.820 0.025 0.000 1.898 71 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 71 A C 2.223 179.761 177.584 -0.076 0.000 1.181 71 A CA 1.104 53.140 52.037 -0.002 0.000 0.620 71 A CB -0.715 18.299 19.000 0.023 0.000 0.819 71 A HN 0.411 nan 8.150 nan 0.000 0.442 72 L N 0.047 121.198 121.223 -0.119 0.000 2.056 72 L HA 0.025 4.365 4.340 -0.001 0.000 0.207 72 L C 2.378 178.990 176.870 -0.429 0.000 1.078 72 L CA 2.180 56.833 54.840 -0.313 0.000 0.749 72 L CB -0.880 40.993 42.059 -0.311 0.000 0.901 72 L HN 0.294 nan 8.230 nan 0.000 0.433 73 G N -1.213 107.433 108.800 -0.258 0.000 2.432 73 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.219 73 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.219 73 G C 1.480 176.230 174.900 -0.250 0.000 1.135 73 G CA 0.531 45.404 45.100 -0.378 0.000 0.767 73 G HN 0.581 nan 8.290 nan 0.000 0.550 74 G N 0.633 109.358 108.800 -0.126 0.000 2.421 74 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.217 74 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.217 74 G C 1.699 176.531 174.900 -0.115 0.000 1.143 74 G CA 0.472 45.522 45.100 -0.084 0.000 0.784 74 G HN 0.440 nan 8.290 nan 0.000 0.541 75 I N 0.267 120.743 120.570 -0.157 0.000 2.233 75 I HA -0.043 4.127 4.170 -0.001 0.000 0.243 75 I C 2.652 178.674 176.117 -0.158 0.000 1.093 75 I CA 0.478 61.700 61.300 -0.129 0.000 1.380 75 I CB -0.155 37.743 38.000 -0.169 0.000 1.067 75 I HN 0.103 nan 8.210 nan 0.000 0.413 76 L N 0.616 121.661 121.223 -0.297 0.000 2.043 76 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 76 L C 2.436 179.126 176.870 -0.301 0.000 1.075 76 L CA 1.640 56.309 54.840 -0.284 0.000 0.752 76 L CB -0.700 41.027 42.059 -0.553 0.000 0.891 76 L HN 0.223 nan 8.230 nan 0.000 0.432 77 K N -0.150 120.086 120.400 -0.273 0.000 2.360 77 K HA -0.161 4.159 4.320 -0.001 0.000 0.201 77 K C 1.784 178.235 176.600 -0.248 0.000 1.046 77 K CA 0.785 56.946 56.287 -0.210 0.000 0.945 77 K CB 0.045 32.469 32.500 -0.125 0.000 0.750 77 K HN 0.048 nan 8.250 nan 0.000 0.464 78 K N 0.949 121.195 120.400 -0.256 0.000 2.486 78 K HA 0.013 4.333 4.320 -0.001 0.000 0.194 78 K C -0.163 176.136 176.600 -0.502 0.000 1.033 78 K CA 0.367 56.511 56.287 -0.237 0.000 1.004 78 K CB -0.050 32.391 32.500 -0.098 0.000 0.798 78 K HN 0.050 nan 8.250 nan 0.000 0.495 79 K N 0.050 119.907 120.400 -0.906 0.000 3.311 79 K HA -0.272 4.047 4.320 -0.001 0.000 0.270 79 K C 0.761 176.549 176.600 -1.353 0.000 0.927 79 K CA 0.376 55.418 56.287 -2.075 0.000 0.706 79 K CB -2.011 29.313 32.500 -1.961 0.000 1.418 79 K HN 0.438 nan 8.250 nan 0.000 0.459 80 G N -0.538 107.873 108.800 -0.648 0.000 2.268 80 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.240 80 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.240 80 G C -0.023 174.376 174.900 -0.836 0.000 1.010 80 G CA 0.415 45.180 45.100 -0.558 0.000 0.618 80 G HN 0.678 nan 8.290 nan 0.000 0.516 81 H N 1.325 120.183 119.070 -0.353 0.000 2.680 81 H HA 0.424 4.980 4.556 -0.001 0.000 0.224 81 H C 1.390 176.615 175.328 -0.172 0.000 1.866 81 H CA 0.238 56.134 56.048 -0.253 0.000 1.302 81 H CB -0.310 29.348 29.762 -0.174 0.000 1.709 81 H HN 0.756 nan 8.280 nan 0.000 0.537 82 H N -0.410 118.672 119.070 0.021 0.000 2.784 82 H HA 0.104 4.660 4.556 -0.001 0.000 0.273 82 H C 0.573 175.918 175.328 0.028 0.000 1.112 82 H CA -0.131 55.923 56.048 0.010 0.000 1.162 82 H CB 0.453 30.215 29.762 0.000 0.000 1.586 82 H HN 0.378 nan 8.280 nan 0.000 0.548 83 E N 2.305 122.623 120.200 0.198 0.000 2.169 83 E HA -0.228 4.122 4.350 -0.001 0.000 0.202 83 E C 2.359 179.024 176.600 0.108 0.000 1.016 83 E CA 1.874 58.365 56.400 0.152 0.000 0.817 83 E CB -0.157 29.592 29.700 0.082 0.000 0.736 83 E HN 0.606 nan 8.360 nan 0.000 0.462 84 A N 0.714 123.586 122.820 0.088 0.000 1.929 84 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 84 A C 1.834 179.457 177.584 0.064 0.000 1.176 84 A CA 1.419 53.493 52.037 0.062 0.000 0.628 84 A CB -0.225 18.802 19.000 0.045 0.000 0.816 84 A HN 0.108 nan 8.150 nan 0.000 0.444 85 E N -0.713 119.532 120.200 0.076 0.000 2.230 85 E HA 0.042 4.391 4.350 -0.001 0.000 0.192 85 E C 1.714 178.354 176.600 0.066 0.000 0.987 85 E CA 0.276 56.714 56.400 0.063 0.000 0.841 85 E CB -0.226 29.502 29.700 0.048 0.000 0.783 85 E HN 0.452 nan 8.360 nan 0.000 0.481 86 L N 0.428 121.697 121.223 0.077 0.000 2.023 86 L HA -0.110 4.230 4.340 -0.001 0.000 0.205 86 L C 1.945 178.846 176.870 0.051 0.000 1.073 86 L CA 1.699 56.566 54.840 0.044 0.000 0.745 86 L CB -0.869 41.203 42.059 0.020 0.000 0.900 86 L HN 0.098 nan 8.230 nan 0.000 0.435 87 T N 0.653 115.244 114.554 0.062 0.000 2.624 87 T HA -0.206 4.144 4.350 -0.001 0.000 0.266 87 T C -0.562 174.178 174.700 0.067 0.000 1.050 87 T CA 2.350 64.488 62.100 0.062 0.000 1.163 87 T CB -1.567 67.335 68.868 0.057 0.000 0.861 87 T HN 0.316 nan 8.240 nan 0.000 0.443 88 P HA -0.001 nan 4.420 nan 0.000 0.216 88 P C 1.668 179.034 177.300 0.109 0.000 1.150 88 P CA 0.705 63.850 63.100 0.075 0.000 0.837 88 P CB -0.196 31.547 31.700 0.073 0.000 0.786 89 L N -0.643 120.649 121.223 0.115 0.000 2.109 89 L HA 0.002 4.342 4.340 -0.001 0.000 0.207 89 L C 2.395 179.368 176.870 0.172 0.000 1.086 89 L CA 1.664 56.595 54.840 0.152 0.000 0.760 89 L CB -1.319 40.788 42.059 0.081 0.000 0.910 89 L HN -0.124 nan 8.230 nan 0.000 0.437 90 A N -1.193 121.704 122.820 0.127 0.000 1.898 90 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 90 A C 2.137 179.778 177.584 0.095 0.000 1.181 90 A CA 1.646 53.809 52.037 0.209 0.000 0.620 90 A CB -0.468 18.643 19.000 0.185 0.000 0.819 90 A HN 0.591 nan 8.150 nan 0.000 0.442 91 Q N -0.002 119.827 119.800 0.048 0.000 1.967 91 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 91 Q C 2.568 178.505 176.000 -0.104 0.000 0.985 91 Q CA 2.186 57.965 55.803 -0.040 0.000 0.839 91 Q CB -0.435 28.298 28.738 -0.008 0.000 0.906 91 Q HN 0.799 nan 8.270 nan 0.000 0.423 92 S N 0.484 116.166 115.700 -0.029 0.000 2.365 92 S HA -0.264 4.205 4.470 -0.001 0.000 0.225 92 S C 1.730 176.134 174.600 -0.327 0.000 1.039 92 S CA 1.788 59.873 58.200 -0.192 0.000 1.033 92 S CB -0.548 62.643 63.200 -0.015 0.000 0.887 92 S HN 0.419 nan 8.310 nan 0.000 0.447 93 H N 1.355 120.389 119.070 -0.060 0.000 2.491 93 H HA 0.397 4.952 4.556 -0.001 0.000 0.290 93 H C 2.356 177.555 175.328 -0.214 0.000 1.050 93 H CA 1.055 57.140 56.048 0.062 0.000 1.309 93 H CB -0.519 29.399 29.762 0.259 0.000 1.392 93 H HN 0.605 nan 8.280 nan 0.000 0.554 94 A N -0.173 122.419 122.820 -0.381 0.000 1.861 94 A HA -0.097 4.223 4.320 -0.001 0.000 0.212 94 A C 2.427 179.390 177.584 -1.036 0.000 1.199 94 A CA 1.761 53.199 52.037 -0.998 0.000 0.613 94 A CB -0.646 17.601 19.000 -1.254 0.000 0.846 94 A HN 0.528 nan 8.150 nan 0.000 0.446 95 T N -3.111 110.995 114.554 -0.746 0.000 3.033 95 T HA 0.097 4.447 4.350 -0.001 0.000 0.248 95 T C 1.862 176.359 174.700 -0.339 0.000 1.040 95 T CA 1.273 63.053 62.100 -0.532 0.000 1.133 95 T CB -0.045 68.659 68.868 -0.273 0.000 0.895 95 T HN 0.370 nan 8.240 nan 0.000 0.465 96 K N -0.165 119.997 120.400 -0.397 0.000 2.141 96 K HA 0.010 4.329 4.320 -0.001 0.000 0.202 96 K C 2.047 178.440 176.600 -0.346 0.000 1.045 96 K CA 0.520 56.576 56.287 -0.385 0.000 0.971 96 K CB 0.036 32.223 32.500 -0.522 0.000 0.795 96 K HN 0.384 nan 8.250 nan 0.000 0.459 97 H N 1.483 120.413 119.070 -0.233 0.000 2.551 97 H HA 0.145 4.700 4.556 -0.001 0.000 0.266 97 H C -0.172 175.047 175.328 -0.182 0.000 0.964 97 H CA 0.433 56.333 56.048 -0.246 0.000 1.180 97 H CB 0.253 29.782 29.762 -0.388 0.000 1.408 97 H HN 0.143 nan 8.280 nan 0.000 0.563 98 K N 0.886 121.216 120.400 -0.115 0.000 3.653 98 K HA -0.135 4.184 4.320 -0.001 0.000 0.275 98 K C -0.732 175.836 176.600 -0.053 0.000 0.962 98 K CA 0.300 56.514 56.287 -0.122 0.000 0.773 98 K CB -1.641 30.809 32.500 -0.083 0.000 1.463 98 K HN 0.191 nan 8.250 nan 0.000 0.450 99 I N 1.877 122.447 120.570 -0.000 0.000 2.330 99 I HA 0.242 4.411 4.170 -0.001 0.000 0.289 99 I C -1.596 174.556 176.117 0.058 0.000 1.001 99 I CA -2.699 58.649 61.300 0.080 0.000 1.193 99 I CB 0.603 38.779 38.000 0.294 0.000 1.345 99 I HN 0.020 nan 8.210 nan 0.000 0.461 100 P HA 0.110 nan 4.420 nan 0.000 0.272 100 P C 1.166 178.410 177.300 -0.094 0.000 1.230 100 P CA -0.249 62.759 63.100 -0.152 0.000 0.788 100 P CB 1.204 32.667 31.700 -0.395 0.000 0.949 101 V N 1.087 120.954 119.914 -0.079 0.000 2.626 101 V HA -0.189 3.931 4.120 -0.001 0.000 0.252 101 V C 2.446 178.423 176.094 -0.194 0.000 1.067 101 V CA 1.504 63.697 62.300 -0.179 0.000 1.081 101 V CB -1.031 30.658 31.823 -0.225 0.000 0.686 101 V HN 0.637 nan 8.190 nan 0.000 0.468 102 K N -0.274 119.988 120.400 -0.229 0.000 2.020 102 K HA -0.215 4.104 4.320 -0.001 0.000 0.212 102 K C 2.211 178.443 176.600 -0.613 0.000 1.050 102 K CA 1.928 57.993 56.287 -0.369 0.000 0.929 102 K CB -0.340 31.998 32.500 -0.271 0.000 0.714 102 K HN 0.461 nan 8.250 nan 0.000 0.443 103 Y N 1.154 121.157 120.300 -0.494 0.000 2.256 103 Y HA -0.158 4.391 4.550 -0.001 0.000 0.288 103 Y C 2.215 178.015 175.900 -0.166 0.000 1.155 103 Y CA 0.599 58.524 58.100 -0.291 0.000 1.203 103 Y CB -0.883 37.635 38.460 0.097 0.000 0.980 103 Y HN 0.047 nan 8.280 nan 0.000 0.530 104 L N -0.467 120.771 121.223 0.025 0.000 2.131 104 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 104 L C 2.341 179.228 176.870 0.029 0.000 1.092 104 L CA 1.447 56.329 54.840 0.070 0.000 0.759 104 L CB -0.484 41.583 42.059 0.012 0.000 0.903 104 L HN 0.177 nan 8.230 nan 0.000 0.435 105 E N -0.281 119.844 120.200 -0.126 0.000 2.107 105 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 105 E C 2.136 178.752 176.600 0.028 0.000 0.982 105 E CA 0.921 57.267 56.400 -0.089 0.000 0.809 105 E CB 0.081 29.652 29.700 -0.216 0.000 0.756 105 E HN 0.299 nan 8.360 nan 0.000 0.459 106 F N 0.502 120.435 119.950 -0.030 0.000 2.134 106 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 106 F C 2.249 178.029 175.800 -0.033 0.000 1.097 106 F CA 0.656 58.553 58.000 -0.172 0.000 1.264 106 F CB -0.670 38.080 39.000 -0.416 0.000 1.001 106 F HN 0.078 nan 8.300 nan 0.000 0.479 107 I N -0.974 119.718 120.570 0.205 0.000 2.676 107 I HA -0.211 3.959 4.170 -0.001 0.000 0.259 107 I C 2.104 178.287 176.117 0.109 0.000 1.194 107 I CA 0.654 62.040 61.300 0.144 0.000 1.473 107 I CB -0.173 37.922 38.000 0.157 0.000 1.096 107 I HN 0.003 nan 8.210 nan 0.000 0.443 108 S N 0.845 116.615 115.700 0.116 0.000 2.368 108 S HA -0.234 4.236 4.470 -0.001 0.000 0.224 108 S C 1.785 176.451 174.600 0.111 0.000 1.029 108 S CA 1.751 60.011 58.200 0.099 0.000 0.988 108 S CB -0.289 62.974 63.200 0.105 0.000 0.838 108 S HN 0.662 nan 8.310 nan 0.000 0.462 109 E N 1.845 122.126 120.200 0.134 0.000 2.106 109 E HA -0.069 4.281 4.350 -0.001 0.000 0.192 109 E C 2.078 178.746 176.600 0.114 0.000 0.984 109 E CA 1.023 57.506 56.400 0.138 0.000 0.806 109 E CB -0.365 29.437 29.700 0.170 0.000 0.750 109 E HN 0.433 nan 8.360 nan 0.000 0.458 110 A N 1.657 124.537 122.820 0.100 0.000 1.902 110 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 110 A C 2.255 179.857 177.584 0.029 0.000 1.181 110 A CA 1.420 53.486 52.037 0.049 0.000 0.623 110 A CB -0.651 18.365 19.000 0.027 0.000 0.818 110 A HN 0.319 nan 8.150 nan 0.000 0.443 111 I N -0.453 120.147 120.570 0.050 0.000 2.179 111 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 111 I C 2.288 178.431 176.117 0.044 0.000 1.088 111 I CA 1.398 62.729 61.300 0.051 0.000 1.357 111 I CB -0.271 37.780 38.000 0.084 0.000 1.051 111 I HN 0.297 nan 8.210 nan 0.000 0.409 112 I N 0.049 120.674 120.570 0.091 0.000 2.286 112 I HA -0.308 3.862 4.170 -0.001 0.000 0.248 112 I C 2.573 178.746 176.117 0.093 0.000 1.115 112 I CA 1.323 62.709 61.300 0.143 0.000 1.392 112 I CB -0.316 37.826 38.000 0.236 0.000 1.065 112 I HN 0.291 nan 8.210 nan 0.000 0.418 113 Q N -0.037 119.805 119.800 0.069 0.000 2.096 113 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 113 Q C 2.387 178.374 176.000 -0.021 0.000 0.982 113 Q CA 1.724 57.550 55.803 0.039 0.000 0.850 113 Q CB -0.051 28.702 28.738 0.025 0.000 0.901 113 Q HN 0.386 nan 8.270 nan 0.000 0.422 114 V N 0.722 120.604 119.914 -0.052 0.000 2.358 114 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 114 V C 2.123 178.132 176.094 -0.142 0.000 1.047 114 V CA 1.434 63.675 62.300 -0.099 0.000 1.035 114 V CB -0.465 31.310 31.823 -0.080 0.000 0.658 114 V HN 0.344 nan 8.190 nan 0.000 0.452 115 L N -0.232 120.861 121.223 -0.218 0.000 2.056 115 L HA -0.214 4.126 4.340 -0.001 0.000 0.207 115 L C 2.649 179.290 176.870 -0.381 0.000 1.078 115 L CA 1.739 56.331 54.840 -0.414 0.000 0.749 115 L CB -0.647 40.751 42.059 -1.102 0.000 0.901 115 L HN 0.362 nan 8.230 nan 0.000 0.433 116 Q N 0.301 119.975 119.800 -0.211 0.000 2.084 116 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 116 Q C 2.194 178.207 176.000 0.022 0.000 0.978 116 Q CA 2.352 58.251 55.803 0.159 0.000 0.844 116 Q CB -0.132 28.768 28.738 0.269 0.000 0.898 116 Q HN 0.398 nan 8.270 nan 0.000 0.426 117 S N -0.007 115.656 115.700 -0.062 0.000 2.371 117 S HA -0.047 4.423 4.470 -0.001 0.000 0.224 117 S C 1.723 176.208 174.600 -0.193 0.000 1.029 117 S CA 1.295 59.434 58.200 -0.101 0.000 0.978 117 S CB -0.132 62.998 63.200 -0.116 0.000 0.833 117 S HN 0.363 nan 8.310 nan 0.000 0.466 118 K N 0.127 120.329 120.400 -0.329 0.000 2.186 118 K HA 0.071 4.391 4.320 -0.001 0.000 0.202 118 K C 0.140 176.247 176.600 -0.821 0.000 1.052 118 K CA 0.721 56.629 56.287 -0.632 0.000 0.965 118 K CB 0.153 32.121 32.500 -0.886 0.000 0.746 118 K HN 0.423 nan 8.250 nan 0.000 0.457 119 H N -0.113 118.932 119.070 -0.042 0.000 2.535 119 H HA 0.152 4.708 4.556 -0.001 0.000 0.232 119 H C -2.154 173.225 175.328 0.085 0.000 1.405 119 H CA -1.655 54.399 56.048 0.010 0.000 1.224 119 H CB 0.761 30.521 29.762 -0.002 0.000 1.763 119 H HN 0.080 nan 8.280 nan 0.000 0.529 120 P HA -0.164 nan 4.420 nan 0.000 0.215 120 P C 1.895 179.283 177.300 0.147 0.000 1.157 120 P CA 1.505 64.690 63.100 0.140 0.000 0.874 120 P CB -0.055 31.685 31.700 0.066 0.000 0.790 121 G N 0.254 109.121 108.800 0.111 0.000 2.475 121 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.220 121 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.220 121 G C 0.440 175.405 174.900 0.108 0.000 1.125 121 G CA 1.310 46.463 45.100 0.089 0.000 0.755 121 G HN 0.314 nan 8.290 nan 0.000 0.565 122 D N -1.774 118.724 120.400 0.162 0.000 2.469 122 D HA 0.180 4.820 4.640 -0.001 0.000 0.215 122 D C -0.170 176.286 176.300 0.261 0.000 1.154 122 D CA -0.499 53.597 54.000 0.159 0.000 0.832 122 D CB 0.333 41.209 40.800 0.127 0.000 1.008 122 D HN 0.201 nan 8.370 nan 0.000 0.506 123 F N 1.898 121.888 119.950 0.067 0.000 2.532 123 F HA 0.534 5.060 4.527 -0.001 0.000 0.313 123 F C 0.851 176.675 175.800 0.040 0.000 1.301 123 F CA -1.079 56.957 58.000 0.061 0.000 1.154 123 F CB 0.039 39.094 39.000 0.091 0.000 1.335 123 F HN -0.100 nan 8.300 nan 0.000 0.542 124 G N 0.850 109.607 108.800 -0.072 0.000 2.653 124 G HA2 0.337 4.296 3.960 -0.001 0.000 0.265 124 G HA3 0.337 4.296 3.960 -0.001 0.000 0.265 124 G C 1.032 175.806 174.900 -0.210 0.000 1.237 124 G CA -0.051 44.986 45.100 -0.105 0.000 0.946 124 G HN 0.639 nan 8.290 nan 0.000 0.522 125 A N -0.402 122.334 122.820 -0.140 0.000 1.892 125 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 125 A C 2.065 179.553 177.584 -0.160 0.000 1.188 125 A CA 2.432 54.383 52.037 -0.144 0.000 0.631 125 A CB -0.612 18.337 19.000 -0.085 0.000 0.822 125 A HN 0.566 nan 8.150 nan 0.000 0.447 126 D N -0.149 120.178 120.400 -0.122 0.000 2.078 126 D HA -0.056 4.584 4.640 -0.001 0.000 0.193 126 D C 2.327 178.546 176.300 -0.135 0.000 0.990 126 D CA 1.802 55.739 54.000 -0.105 0.000 0.827 126 D CB -0.622 40.139 40.800 -0.064 0.000 0.975 126 D HN 0.408 nan 8.370 nan 0.000 0.451 127 A N 0.777 123.506 122.820 -0.152 0.000 1.902 127 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 127 A C 2.125 179.512 177.584 -0.328 0.000 1.181 127 A CA 1.832 53.788 52.037 -0.136 0.000 0.623 127 A CB -0.770 18.230 19.000 -0.000 0.000 0.818 127 A HN 0.271 nan 8.150 nan 0.000 0.443 128 Q N -0.733 118.652 119.800 -0.692 0.000 2.077 128 Q HA -0.163 4.177 4.340 -0.001 0.000 0.206 128 Q C 2.198 178.056 176.000 -0.237 0.000 0.989 128 Q CA 1.495 56.890 55.803 -0.680 0.000 0.853 128 Q CB -0.568 27.795 28.738 -0.625 0.000 0.907 128 Q HN 0.677 nan 8.270 nan 0.000 0.418 129 G N 0.525 109.208 108.800 -0.195 0.000 2.408 129 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.217 129 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.217 129 G C 1.493 176.329 174.900 -0.107 0.000 1.150 129 G CA 0.813 45.842 45.100 -0.118 0.000 0.776 129 G HN 0.422 nan 8.290 nan 0.000 0.542 130 A N 0.397 123.150 122.820 -0.112 0.000 1.873 130 A HA 0.062 4.381 4.320 -0.001 0.000 0.215 130 A C 2.316 179.835 177.584 -0.108 0.000 1.186 130 A CA 2.114 54.070 52.037 -0.135 0.000 0.616 130 A CB -0.382 18.552 19.000 -0.111 0.000 0.823 130 A HN 0.379 nan 8.150 nan 0.000 0.442 131 M N 0.471 120.071 119.600 0.001 0.000 2.108 131 M HA -0.115 4.365 4.480 -0.001 0.000 0.261 131 M C 2.075 178.409 176.300 0.057 0.000 1.066 131 M CA 2.282 57.638 55.300 0.094 0.000 1.107 131 M CB -0.503 32.284 32.600 0.313 0.000 1.356 131 M HN 0.308 nan 8.290 nan 0.000 0.406 132 S N 0.261 115.983 115.700 0.036 0.000 2.368 132 S HA -0.152 4.318 4.470 -0.001 0.000 0.225 132 S C 1.844 176.438 174.600 -0.010 0.000 1.030 132 S CA 1.552 59.769 58.200 0.028 0.000 0.999 132 S CB -0.382 62.824 63.200 0.011 0.000 0.844 132 S HN 0.543 nan 8.310 nan 0.000 0.459 133 K N 1.412 121.772 120.400 -0.066 0.000 2.097 133 K HA 0.043 4.363 4.320 -0.001 0.000 0.205 133 K C 2.405 178.944 176.600 -0.102 0.000 1.050 133 K CA 1.104 57.332 56.287 -0.098 0.000 0.938 133 K CB -0.297 32.097 32.500 -0.176 0.000 0.718 133 K HN 0.340 nan 8.250 nan 0.000 0.442 134 A N 1.287 124.019 122.820 -0.146 0.000 1.898 134 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 134 A C 2.070 179.691 177.584 0.061 0.000 1.181 134 A CA 1.162 53.141 52.037 -0.095 0.000 0.620 134 A CB -0.520 18.377 19.000 -0.171 0.000 0.819 134 A HN 0.145 nan 8.150 nan 0.000 0.442 135 L N -0.943 120.310 121.223 0.051 0.000 2.156 135 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 135 L C 2.553 179.519 176.870 0.160 0.000 1.095 135 L CA 1.457 56.365 54.840 0.113 0.000 0.770 135 L CB -0.403 41.706 42.059 0.083 0.000 0.914 135 L HN 0.574 nan 8.230 nan 0.000 0.439 136 E N 0.672 120.918 120.200 0.078 0.000 2.106 136 E HA -0.256 4.094 4.350 -0.001 0.000 0.192 136 E C 2.201 178.832 176.600 0.050 0.000 0.984 136 E CA 0.928 57.358 56.400 0.050 0.000 0.806 136 E CB 0.059 29.767 29.700 0.015 0.000 0.750 136 E HN 0.302 nan 8.360 nan 0.000 0.458 137 L N 0.665 121.933 121.223 0.076 0.000 2.046 137 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 137 L C 2.090 179.035 176.870 0.125 0.000 1.077 137 L CA 1.705 56.609 54.840 0.107 0.000 0.747 137 L CB -0.782 41.377 42.059 0.167 0.000 0.896 137 L HN 0.285 nan 8.230 nan 0.000 0.432 138 F N 0.269 120.218 119.950 -0.002 0.000 2.134 138 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 138 F C 2.457 178.190 175.800 -0.113 0.000 1.097 138 F CA 1.550 59.483 58.000 -0.111 0.000 1.264 138 F CB -0.425 38.475 39.000 -0.166 0.000 1.001 138 F HN -0.016 nan 8.300 nan 0.000 0.479 139 R N 0.634 121.008 120.500 -0.211 0.000 2.083 139 R HA -0.190 4.149 4.340 -0.001 0.000 0.237 139 R C 2.081 178.185 176.300 -0.327 0.000 1.137 139 R CA 2.122 58.024 56.100 -0.331 0.000 0.951 139 R CB -0.881 29.368 30.300 -0.084 0.000 0.851 139 R HN 0.493 nan 8.270 nan 0.000 0.434 140 N N 0.106 118.701 118.700 -0.175 0.000 2.166 140 N HA -0.147 4.592 4.740 -0.001 0.000 0.186 140 N C 1.159 176.580 175.510 -0.148 0.000 1.019 140 N CA 1.035 54.008 53.050 -0.128 0.000 0.856 140 N CB -0.051 38.402 38.487 -0.057 0.000 0.993 140 N HN 0.161 nan 8.380 nan 0.000 0.426 141 D N 0.534 120.844 120.400 -0.150 0.000 2.144 141 D HA -0.074 4.566 4.640 -0.001 0.000 0.200 141 D C 2.006 178.173 176.300 -0.222 0.000 0.978 141 D CA 0.884 54.817 54.000 -0.112 0.000 0.833 141 D CB -0.017 40.800 40.800 0.028 0.000 0.961 141 D HN 0.248 nan 8.370 nan 0.000 0.470 142 M N 0.283 119.609 119.600 -0.457 0.000 2.156 142 M HA -0.015 4.464 4.480 -0.001 0.000 0.264 142 M C 2.345 178.301 176.300 -0.574 0.000 1.067 142 M CA 0.713 55.672 55.300 -0.569 0.000 1.131 142 M CB -0.818 31.271 32.600 -0.851 0.000 1.368 142 M HN -0.049 nan 8.290 nan 0.000 0.416 143 A N 0.616 123.145 122.820 -0.484 0.000 1.908 143 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 143 A C 2.408 179.913 177.584 -0.131 0.000 1.181 143 A CA 2.273 54.100 52.037 -0.350 0.000 0.627 143 A CB -0.899 17.965 19.000 -0.226 0.000 0.818 143 A HN 0.498 nan 8.150 nan 0.000 0.445 144 A N -1.217 121.550 122.820 -0.089 0.000 1.969 144 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 144 A C 2.105 179.718 177.584 0.048 0.000 1.169 144 A CA 1.722 53.754 52.037 -0.009 0.000 0.635 144 A CB -0.283 18.707 19.000 -0.017 0.000 0.810 144 A HN 0.285 nan 8.150 nan 0.000 0.445 145 K N -1.068 119.364 120.400 0.054 0.000 2.155 145 K HA -0.065 4.255 4.320 -0.001 0.000 0.203 145 K C 1.700 178.452 176.600 0.253 0.000 1.052 145 K CA 0.987 57.350 56.287 0.127 0.000 0.948 145 K CB -0.520 32.050 32.500 0.117 0.000 0.728 145 K HN 0.556 nan 8.250 nan 0.000 0.448 146 Y N 1.528 121.840 120.300 0.020 0.000 2.097 146 Y HA -0.164 4.385 4.550 -0.001 0.000 0.282 146 Y C 2.267 178.254 175.900 0.145 0.000 1.152 146 Y CA 1.127 59.282 58.100 0.092 0.000 1.136 146 Y CB -0.387 38.099 38.460 0.043 0.000 0.975 146 Y HN 0.009 nan 8.280 nan 0.000 0.498 147 K N 0.134 120.685 120.400 0.251 0.000 2.113 147 K HA -0.262 4.057 4.320 -0.001 0.000 0.208 147 K C 1.971 178.621 176.600 0.083 0.000 1.047 147 K CA 1.935 58.300 56.287 0.130 0.000 0.928 147 K CB -0.217 32.329 32.500 0.077 0.000 0.716 147 K HN 0.542 nan 8.250 nan 0.000 0.446 148 E N 0.577 120.836 120.200 0.098 0.000 2.435 148 E HA -0.091 4.258 4.350 -0.001 0.000 0.195 148 E C 1.508 178.149 176.600 0.068 0.000 1.029 148 E CA 0.334 56.772 56.400 0.063 0.000 0.865 148 E CB 0.102 29.838 29.700 0.059 0.000 0.833 148 E HN 0.239 nan 8.360 nan 0.000 0.510 149 L N 0.197 121.500 121.223 0.133 0.000 2.592 149 L HA 0.276 4.616 4.340 -0.001 0.000 0.227 149 L C 0.994 177.822 176.870 -0.069 0.000 1.127 149 L CA 0.408 55.339 54.840 0.152 0.000 0.884 149 L CB 0.247 42.507 42.059 0.335 0.000 1.065 149 L HN 0.436 nan 8.230 nan 0.000 0.457 150 G N 0.267 109.005 108.800 -0.103 0.000 2.248 150 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.252 150 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.252 150 G C -0.301 174.291 174.900 -0.513 0.000 1.085 150 G CA -0.355 44.577 45.100 -0.280 0.000 0.845 150 G HN 0.128 nan 8.290 nan 0.000 0.494 151 F N -0.914 119.017 119.950 -0.033 0.000 2.613 151 F HA 0.889 5.416 4.527 -0.000 0.000 0.342 151 F C 0.502 176.313 175.800 0.017 0.000 1.066 151 F CA -0.661 57.308 58.000 -0.053 0.000 1.002 151 F CB 2.222 41.112 39.000 -0.183 0.000 1.319 151 F HN 0.282 nan 8.300 nan 0.000 0.495 152 Q N 0.604 120.551 119.800 0.245 0.000 3.004 152 Q HA 0.496 4.835 4.340 -0.001 0.000 0.201 152 Q C -1.026 175.040 176.000 0.109 0.000 0.932 152 Q CA -0.076 55.826 55.803 0.164 0.000 1.222 152 Q CB 1.138 29.940 28.738 0.107 0.000 1.718 152 Q HN 1.188 nan 8.270 nan 0.000 0.591 153 G N 0.000 108.859 108.800 0.098 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.120 45.100 0.034 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925