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 1e3r_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVENP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL GGGKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.473 175.510 -0.061 0.000 1.280 2 N CA 0.000 53.013 53.050 -0.062 0.000 0.885 2 N CB 0.000 38.441 38.487 -0.077 0.000 1.341 3 L N 3.364 124.558 121.223 -0.047 0.000 2.453 3 L HA 0.330 4.670 4.340 0.000 0.000 0.272 3 L C -1.958 174.892 176.870 -0.033 0.000 1.182 3 L CA -0.810 54.017 54.840 -0.022 0.000 0.858 3 L CB -0.083 41.975 42.059 -0.001 0.000 1.120 3 L HN -0.050 nan 8.230 nan 0.000 0.474 4 P HA 0.074 nan 4.420 nan 0.000 0.264 4 P C -0.575 176.677 177.300 -0.079 0.000 1.183 4 P CA -0.121 62.904 63.100 -0.124 0.000 0.763 4 P CB 0.103 31.620 31.700 -0.306 0.000 0.807 5 T N -0.416 114.099 114.554 -0.065 0.000 2.754 5 T HA 0.377 4.727 4.350 0.000 0.000 0.286 5 T C 1.499 176.186 174.700 -0.022 0.000 0.997 5 T CA -0.037 62.052 62.100 -0.017 0.000 0.982 5 T CB 0.364 69.225 68.868 -0.011 0.000 1.027 5 T HN 0.304 nan 8.240 nan 0.000 0.529 6 A N 0.397 123.241 122.820 0.040 0.000 1.892 6 A HA -0.178 4.142 4.320 0.000 0.000 0.218 6 A C 2.491 180.052 177.584 -0.040 0.000 1.188 6 A CA 2.103 54.141 52.037 0.002 0.000 0.631 6 A CB -1.279 17.736 19.000 0.025 0.000 0.822 6 A HN 0.935 nan 8.150 nan 0.000 0.447 7 Q N -0.864 118.919 119.800 -0.028 0.000 2.084 7 Q HA -0.194 4.147 4.340 0.000 0.000 0.202 7 Q C 1.995 177.948 176.000 -0.078 0.000 0.978 7 Q CA 1.634 57.410 55.803 -0.044 0.000 0.844 7 Q CB -0.184 28.537 28.738 -0.029 0.000 0.898 7 Q HN 0.788 nan 8.270 nan 0.000 0.426 8 E N -0.131 120.009 120.200 -0.100 0.000 2.150 8 E HA -0.139 4.211 4.350 0.000 0.000 0.193 8 E C 1.985 178.436 176.600 -0.249 0.000 0.985 8 E CA 0.922 57.230 56.400 -0.153 0.000 0.814 8 E CB 0.141 29.747 29.700 -0.156 0.000 0.752 8 E HN 0.112 nan 8.360 nan 0.000 0.466 9 V N 1.387 121.150 119.914 -0.252 0.000 2.295 9 V HA -0.297 3.824 4.120 0.000 0.000 0.246 9 V C 2.205 178.184 176.094 -0.192 0.000 1.049 9 V CA 1.840 63.939 62.300 -0.335 0.000 1.024 9 V CB -0.526 31.196 31.823 -0.169 0.000 0.648 9 V HN 0.291 nan 8.190 nan 0.000 0.447 10 Q N 0.138 119.872 119.800 -0.109 0.000 2.135 10 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 10 Q C 2.366 178.327 176.000 -0.065 0.000 0.981 10 Q CA 1.724 57.490 55.803 -0.061 0.000 0.856 10 Q CB -0.543 28.167 28.738 -0.046 0.000 0.902 10 Q HN 0.727 nan 8.270 nan 0.000 0.425 11 G N 1.129 109.873 108.800 -0.093 0.000 2.414 11 G HA2 -0.193 3.768 3.960 0.000 0.000 0.215 11 G HA3 -0.193 3.768 3.960 0.000 0.000 0.215 11 G C 1.442 176.294 174.900 -0.080 0.000 1.188 11 G CA 0.482 45.533 45.100 -0.081 0.000 0.783 11 G HN 0.155 nan 8.290 nan 0.000 0.537 12 L N 0.047 121.184 121.223 -0.143 0.000 2.046 12 L HA -0.072 4.268 4.340 0.000 0.000 0.208 12 L C 3.144 180.036 176.870 0.036 0.000 1.077 12 L CA 1.138 55.912 54.840 -0.109 0.000 0.747 12 L CB -0.389 41.454 42.059 -0.360 0.000 0.896 12 L HN 0.206 nan 8.230 nan 0.000 0.432 13 M N -0.528 119.099 119.600 0.046 0.000 2.099 13 M HA -0.161 4.319 4.480 0.000 0.000 0.262 13 M C 2.633 178.972 176.300 0.066 0.000 1.067 13 M CA 1.832 57.191 55.300 0.098 0.000 1.124 13 M CB -0.684 31.967 32.600 0.085 0.000 1.353 13 M HN 0.328 nan 8.290 nan 0.000 0.410 14 A N 0.455 123.287 122.820 0.019 0.000 1.908 14 A HA -0.204 4.116 4.320 0.000 0.000 0.218 14 A C 2.258 179.837 177.584 -0.008 0.000 1.181 14 A CA 1.868 53.905 52.037 -0.000 0.000 0.627 14 A CB -0.838 18.154 19.000 -0.013 0.000 0.818 14 A HN 0.463 nan 8.150 nan 0.000 0.445 15 R N -1.836 118.661 120.500 -0.004 0.000 2.096 15 R HA -0.196 4.144 4.340 0.000 0.000 0.235 15 R C 2.061 178.340 176.300 -0.035 0.000 1.127 15 R CA 1.867 57.953 56.100 -0.025 0.000 0.968 15 R CB -0.494 29.792 30.300 -0.024 0.000 0.861 15 R HN 0.675 nan 8.270 nan 0.000 0.440 16 Y N 0.997 121.225 120.300 -0.120 0.000 2.165 16 Y HA -0.244 4.307 4.550 0.000 0.000 0.286 16 Y C 1.925 177.707 175.900 -0.198 0.000 1.155 16 Y CA 1.585 59.584 58.100 -0.167 0.000 1.164 16 Y CB -0.127 38.231 38.460 -0.170 0.000 0.978 16 Y HN 0.004 nan 8.280 nan 0.000 0.513 17 I N 0.790 121.257 120.570 -0.172 0.000 2.315 17 I HA -0.239 3.931 4.170 0.000 0.000 0.248 17 I C 2.268 178.236 176.117 -0.249 0.000 1.117 17 I CA 1.503 62.626 61.300 -0.294 0.000 1.404 17 I CB -1.346 36.532 38.000 -0.204 0.000 1.071 17 I HN 0.377 nan 8.210 nan 0.000 0.419 18 E N 0.687 120.785 120.200 -0.170 0.000 2.118 18 E HA -0.188 4.162 4.350 0.000 0.000 0.195 18 E C 2.372 178.875 176.600 -0.163 0.000 0.992 18 E CA 1.044 57.367 56.400 -0.129 0.000 0.804 18 E CB -0.049 29.597 29.700 -0.090 0.000 0.741 18 E HN 0.420 nan 8.360 nan 0.000 0.458 19 L N -0.285 120.798 121.223 -0.233 0.000 2.179 19 L HA -0.106 4.234 4.340 0.000 0.000 0.208 19 L C 2.205 178.904 176.870 -0.285 0.000 1.096 19 L CA 0.380 55.072 54.840 -0.246 0.000 0.779 19 L CB -0.076 41.814 42.059 -0.283 0.000 0.922 19 L HN 0.088 nan 8.230 nan 0.000 0.443 20 V N -0.255 119.424 119.914 -0.391 0.000 2.453 20 V HA -0.269 3.851 4.120 0.000 0.000 0.247 20 V C 2.120 178.121 176.094 -0.154 0.000 1.048 20 V CA 1.957 64.067 62.300 -0.317 0.000 1.049 20 V CB -0.419 31.165 31.823 -0.399 0.000 0.672 20 V HN 0.438 nan 8.190 nan 0.000 0.457 21 D N 0.819 121.137 120.400 -0.137 0.000 2.144 21 D HA -0.155 4.485 4.640 0.000 0.000 0.199 21 D C 1.773 178.039 176.300 -0.055 0.000 0.984 21 D CA 1.797 55.755 54.000 -0.070 0.000 0.834 21 D CB 0.009 40.773 40.800 -0.061 0.000 0.955 21 D HN 0.416 nan 8.370 nan 0.000 0.465 22 V N -3.521 116.349 119.914 -0.073 0.000 3.649 22 V HA 0.440 4.561 4.120 0.000 0.000 0.275 22 V C 1.473 177.537 176.094 -0.050 0.000 1.281 22 V CA 0.327 62.594 62.300 -0.053 0.000 1.143 22 V CB -0.417 31.373 31.823 -0.055 0.000 0.892 22 V HN 0.263 nan 8.190 nan 0.000 0.441 23 G N 0.983 109.745 108.800 -0.064 0.000 2.246 23 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 23 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 23 G C -0.076 174.794 174.900 -0.051 0.000 1.055 23 G CA 0.477 45.549 45.100 -0.045 0.000 0.851 23 G HN 0.616 nan 8.290 nan 0.000 0.500 24 D N 0.699 121.046 120.400 -0.088 0.000 2.483 24 D HA 0.282 4.922 4.640 0.000 0.000 0.220 24 D C 1.969 178.213 176.300 -0.092 0.000 1.173 24 D CA -0.774 53.181 54.000 -0.076 0.000 0.964 24 D CB -0.056 40.693 40.800 -0.085 0.000 1.046 24 D HN 0.115 nan 8.370 nan 0.000 0.517 25 I N 1.820 122.363 120.570 -0.044 0.000 2.208 25 I HA -0.208 3.962 4.170 0.000 0.000 0.245 25 I C 2.195 178.306 176.117 -0.009 0.000 1.097 25 I CA 0.961 62.251 61.300 -0.016 0.000 1.363 25 I CB -0.790 37.246 38.000 0.059 0.000 1.051 25 I HN 0.500 nan 8.210 nan 0.000 0.413 26 E N 1.722 121.921 120.200 -0.002 0.000 2.017 26 E HA -0.222 4.128 4.350 0.000 0.000 0.193 26 E C 2.218 178.815 176.600 -0.006 0.000 0.997 26 E CA 1.863 58.268 56.400 0.008 0.000 0.804 26 E CB 0.028 29.731 29.700 0.006 0.000 0.757 26 E HN 0.377 nan 8.360 nan 0.000 0.448 27 A N 1.101 123.901 122.820 -0.035 0.000 1.940 27 A HA -0.148 4.172 4.320 0.000 0.000 0.219 27 A C 2.388 179.931 177.584 -0.069 0.000 1.176 27 A CA 1.410 53.419 52.037 -0.048 0.000 0.631 27 A CB -0.604 18.357 19.000 -0.065 0.000 0.814 27 A HN 0.346 nan 8.150 nan 0.000 0.446 28 I N -0.695 119.801 120.570 -0.124 0.000 2.133 28 I HA -0.211 3.959 4.170 0.000 0.000 0.238 28 I C 2.385 178.513 176.117 0.017 0.000 1.074 28 I CA 1.268 62.459 61.300 -0.183 0.000 1.342 28 I CB -0.433 37.276 38.000 -0.485 0.000 1.053 28 I HN 0.155 nan 8.210 nan 0.000 0.404 29 V N 0.271 120.241 119.914 0.094 0.000 2.317 29 V HA -0.367 3.753 4.120 0.000 0.000 0.251 29 V C 2.413 178.631 176.094 0.207 0.000 1.065 29 V CA 2.048 64.493 62.300 0.242 0.000 1.049 29 V CB -0.755 31.161 31.823 0.155 0.000 0.651 29 V HN 0.452 nan 8.190 nan 0.000 0.450 30 Q N -1.068 118.789 119.800 0.095 0.000 2.368 30 Q HA -0.091 4.249 4.340 0.000 0.000 0.210 30 Q C 2.043 178.073 176.000 0.050 0.000 0.982 30 Q CA 1.411 57.252 55.803 0.063 0.000 0.884 30 Q CB -0.265 28.489 28.738 0.027 0.000 0.933 30 Q HN 0.602 nan 8.270 nan 0.000 0.460 31 M N -1.185 118.423 119.600 0.014 0.000 2.492 31 M HA -0.032 4.449 4.480 0.000 0.000 0.262 31 M C -0.247 175.975 176.300 -0.131 0.000 1.090 31 M CA 0.424 55.684 55.300 -0.066 0.000 1.110 31 M CB 0.215 32.734 32.600 -0.134 0.000 1.407 31 M HN 0.071 nan 8.290 nan 0.000 0.470 32 Y N 0.058 120.377 120.300 0.032 0.000 2.316 32 Y HA 0.433 4.983 4.550 0.000 0.000 0.324 32 Y C 0.696 176.595 175.900 -0.002 0.000 1.267 32 Y CA -1.125 56.973 58.100 -0.003 0.000 1.311 32 Y CB 0.645 39.106 38.460 0.001 0.000 1.267 32 Y HN 0.020 nan 8.280 nan 0.000 0.516 33 A N 0.881 123.805 122.820 0.174 0.000 2.351 33 A HA 0.110 4.430 4.320 0.000 0.000 0.257 33 A C 0.893 178.515 177.584 0.063 0.000 1.087 33 A CA -0.010 52.081 52.037 0.092 0.000 0.798 33 A CB -0.092 18.947 19.000 0.065 0.000 1.033 33 A HN 0.958 nan 8.150 nan 0.000 0.488 34 D N 0.237 120.659 120.400 0.037 0.000 2.182 34 D HA -0.191 4.449 4.640 0.000 0.000 0.201 34 D C 0.486 176.770 176.300 -0.026 0.000 0.986 34 D CA 1.564 55.575 54.000 0.018 0.000 0.847 34 D CB 0.014 40.828 40.800 0.023 0.000 0.942 34 D HN 0.546 nan 8.370 nan 0.000 0.467 35 D N 0.055 120.427 120.400 -0.048 0.000 2.525 35 D HA 0.245 4.885 4.640 0.000 0.000 0.229 35 D C 0.098 176.146 176.300 -0.420 0.000 1.202 35 D CA -0.529 53.377 54.000 -0.156 0.000 0.828 35 D CB -0.265 40.581 40.800 0.077 0.000 1.008 35 D HN 0.342 nan 8.370 nan 0.000 0.493 36 A N 0.835 123.493 122.820 -0.271 0.000 2.445 36 A HA 0.509 4.829 4.320 0.000 0.000 0.242 36 A C 0.742 178.112 177.584 -0.357 0.000 1.075 36 A CA -0.109 51.804 52.037 -0.207 0.000 0.777 36 A CB 0.204 19.209 19.000 0.009 0.000 1.013 36 A HN 0.346 nan 8.150 nan 0.000 0.493 37 T N -1.081 113.354 114.554 -0.197 0.000 2.918 37 T HA 0.694 5.044 4.350 0.000 0.000 0.286 37 T C -0.538 174.115 174.700 -0.078 0.000 1.026 37 T CA -0.751 61.281 62.100 -0.113 0.000 1.031 37 T CB 1.462 70.363 68.868 0.054 0.000 1.046 37 T HN 0.674 nan 8.240 nan 0.000 0.479 38 V N 1.365 121.239 119.914 -0.066 0.000 2.760 38 V HA 0.493 4.613 4.120 0.000 0.000 0.309 38 V C -0.815 175.293 176.094 0.025 0.000 1.077 38 V CA -0.856 61.412 62.300 -0.054 0.000 0.910 38 V CB 2.094 33.790 31.823 -0.211 0.000 1.008 38 V HN 1.035 nan 8.190 nan 0.000 0.424 39 E N 3.486 123.723 120.200 0.062 0.000 2.186 39 E HA 0.484 4.834 4.350 0.000 0.000 0.255 39 E C -1.026 175.641 176.600 0.112 0.000 0.881 39 E CA -0.417 56.020 56.400 0.062 0.000 0.752 39 E CB 1.369 31.099 29.700 0.050 0.000 1.176 39 E HN 0.512 nan 8.360 nan 0.000 0.421 40 N N 3.858 122.660 118.700 0.170 0.000 2.571 40 N HA 0.254 4.994 4.740 0.000 0.000 0.286 40 N C -2.876 172.791 175.510 0.262 0.000 1.138 40 N CA -1.849 51.379 53.050 0.297 0.000 0.859 40 N CB 1.490 40.234 38.487 0.429 0.000 1.414 40 N HN 0.162 nan 8.380 nan 0.000 0.529 41 P HA 0.228 nan 4.420 nan 0.000 0.277 41 P C -0.280 176.894 177.300 -0.210 0.000 1.240 41 P CA -0.414 62.527 63.100 -0.265 0.000 0.798 41 P CB 0.586 31.704 31.700 -0.970 0.000 0.979 42 F N 1.635 121.372 119.950 -0.356 0.000 2.623 42 F HA 0.292 4.819 4.527 -0.000 0.000 0.383 42 F C 1.429 177.021 175.800 -0.347 0.000 1.077 42 F CA 2.227 59.977 58.000 -0.416 0.000 1.268 42 F CB -0.092 38.387 39.000 -0.868 0.000 1.053 42 F HN 0.725 nan 8.300 nan 0.000 0.571 43 G N 3.211 111.388 108.800 -1.037 0.000 2.316 43 G HA2 -0.169 3.791 3.960 0.000 0.000 0.203 43 G HA3 -0.169 3.791 3.960 0.000 0.000 0.203 43 G C 0.081 174.717 174.900 -0.439 0.000 0.999 43 G CA -0.280 44.401 45.100 -0.699 0.000 0.649 43 G HN 0.638 nan 8.290 nan 0.000 0.489 44 Q N 1.389 120.974 119.800 -0.359 0.000 2.317 44 Q HA 0.518 4.859 4.340 0.000 0.000 0.229 44 Q C -2.202 173.679 176.000 -0.198 0.000 0.984 44 Q CA -1.679 53.988 55.803 -0.227 0.000 0.911 44 Q CB 0.664 29.306 28.738 -0.160 0.000 1.217 44 Q HN 0.339 nan 8.270 nan 0.000 0.501 45 P HA 0.234 nan 4.420 nan 0.000 0.276 45 P C -2.491 174.776 177.300 -0.055 0.000 1.230 45 P CA -1.351 61.691 63.100 -0.097 0.000 0.776 45 P CB -0.373 31.282 31.700 -0.074 0.000 0.888 46 P HA 0.107 nan 4.420 nan 0.000 0.264 46 P C -0.062 177.265 177.300 0.045 0.000 1.193 46 P CA 0.196 63.304 63.100 0.014 0.000 0.763 46 P CB 0.134 31.855 31.700 0.034 0.000 0.810 47 I N 2.084 122.692 120.570 0.064 0.000 2.321 47 I HA 0.402 4.572 4.170 0.000 0.000 0.291 47 I C -0.654 175.506 176.117 0.072 0.000 0.998 47 I CA -0.670 60.677 61.300 0.079 0.000 1.227 47 I CB 0.726 38.801 38.000 0.127 0.000 1.368 47 I HN 0.286 nan 8.210 nan 0.000 0.466 48 H N 5.409 124.471 119.070 -0.013 0.000 2.457 48 H HA 0.736 5.292 4.556 0.000 0.000 0.335 48 H C 0.032 175.349 175.328 -0.019 0.000 1.115 48 H CA 0.805 56.841 56.048 -0.020 0.000 1.219 48 H CB 1.550 31.306 29.762 -0.010 0.000 1.471 48 H HN 1.117 nan 8.280 nan 0.000 0.491 49 G N 3.265 111.932 108.800 -0.221 0.000 3.039 49 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 49 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 49 G C 0.510 175.369 174.900 -0.068 0.000 1.066 49 G CA -0.184 44.865 45.100 -0.084 0.000 0.774 49 G HN 0.786 nan 8.290 nan 0.000 0.591 50 R N 0.311 120.784 120.500 -0.045 0.000 2.133 50 R HA -0.178 4.162 4.340 0.000 0.000 0.247 50 R C 2.455 178.769 176.300 0.022 0.000 1.151 50 R CA 2.064 58.159 56.100 -0.007 0.000 0.971 50 R CB -0.097 30.224 30.300 0.036 0.000 0.866 50 R HN 0.785 nan 8.270 nan 0.000 0.447 51 E N 0.753 120.970 120.200 0.029 0.000 2.047 51 E HA -0.248 4.103 4.350 0.000 0.000 0.191 51 E C 1.842 178.470 176.600 0.046 0.000 0.987 51 E CA 1.304 57.729 56.400 0.042 0.000 0.799 51 E CB 0.050 29.773 29.700 0.039 0.000 0.752 51 E HN 0.411 nan 8.360 nan 0.000 0.449 52 Q N 0.024 119.847 119.800 0.037 0.000 2.119 52 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 52 Q C 2.343 178.384 176.000 0.069 0.000 0.972 52 Q CA 1.231 57.063 55.803 0.048 0.000 0.847 52 Q CB 0.036 28.802 28.738 0.048 0.000 0.903 52 Q HN 0.407 nan 8.270 nan 0.000 0.433 53 I N 0.065 120.640 120.570 0.008 0.000 2.439 53 I HA -0.215 3.955 4.170 0.000 0.000 0.251 53 I C 2.284 178.458 176.117 0.094 0.000 1.139 53 I CA 0.647 61.914 61.300 -0.054 0.000 1.438 53 I CB -0.261 37.563 38.000 -0.293 0.000 1.085 53 I HN 0.151 nan 8.210 nan 0.000 0.427 54 A N 0.940 123.836 122.820 0.126 0.000 1.877 54 A HA -0.164 4.156 4.320 0.000 0.000 0.216 54 A C 2.580 180.276 177.584 0.187 0.000 1.186 54 A CA 1.822 53.973 52.037 0.189 0.000 0.620 54 A CB -0.892 18.182 19.000 0.123 0.000 0.822 54 A HN 0.396 nan 8.150 nan 0.000 0.443 55 A N -1.102 121.795 122.820 0.129 0.000 1.883 55 A HA -0.145 4.175 4.320 0.000 0.000 0.217 55 A C 2.094 179.756 177.584 0.130 0.000 1.186 55 A CA 1.611 53.709 52.037 0.102 0.000 0.624 55 A CB -0.903 18.131 19.000 0.057 0.000 0.822 55 A HN 0.650 nan 8.150 nan 0.000 0.444 56 F N -0.928 118.976 119.950 -0.076 0.000 2.045 56 F HA -0.360 4.168 4.527 0.000 0.000 0.297 56 F C 2.291 177.970 175.800 -0.202 0.000 1.114 56 F CA 2.319 60.208 58.000 -0.185 0.000 1.207 56 F CB -0.295 38.502 39.000 -0.339 0.000 0.964 56 F HN 0.367 nan 8.300 nan 0.000 0.486 57 Y N -0.409 120.110 120.300 0.366 0.000 2.293 57 Y HA -0.163 4.387 4.550 0.000 0.000 0.291 57 Y C 2.533 178.524 175.900 0.151 0.000 1.137 57 Y CA 1.260 59.496 58.100 0.227 0.000 1.202 57 Y CB -0.452 38.080 38.460 0.121 0.000 0.990 57 Y HN -0.058 nan 8.280 nan 0.000 0.537 58 R N -0.080 120.567 120.500 0.245 0.000 2.083 58 R HA -0.211 4.130 4.340 0.000 0.000 0.237 58 R C 2.300 178.669 176.300 0.115 0.000 1.137 58 R CA 1.791 57.982 56.100 0.153 0.000 0.951 58 R CB -0.311 30.056 30.300 0.112 0.000 0.851 58 R HN 0.423 nan 8.270 nan 0.000 0.434 59 Q N -1.041 118.816 119.800 0.095 0.000 2.083 59 Q HA -0.068 4.272 4.340 0.000 0.000 0.198 59 Q C 2.083 178.125 176.000 0.069 0.000 0.969 59 Q CA 1.476 57.311 55.803 0.054 0.000 0.838 59 Q CB 0.009 28.747 28.738 0.000 0.000 0.900 59 Q HN 0.498 nan 8.270 nan 0.000 0.436 60 G N -0.115 108.750 108.800 0.109 0.000 2.464 60 G HA2 -0.087 3.873 3.960 0.000 0.000 0.217 60 G HA3 -0.087 3.873 3.960 0.000 0.000 0.217 60 G C 1.204 176.186 174.900 0.137 0.000 1.138 60 G CA 0.200 45.376 45.100 0.128 0.000 0.793 60 G HN 0.187 nan 8.290 nan 0.000 0.539 61 L N 0.265 121.583 121.223 0.158 0.000 2.638 61 L HA 0.238 4.578 4.340 0.000 0.000 0.232 61 L C 2.838 179.762 176.870 0.090 0.000 1.099 61 L CA 0.355 55.272 54.840 0.128 0.000 0.883 61 L CB 0.078 42.229 42.059 0.154 0.000 1.136 61 L HN 0.241 nan 8.230 nan 0.000 0.492 62 G N 0.983 109.837 108.800 0.089 0.000 2.547 62 G HA2 -0.309 3.651 3.960 0.000 0.000 0.221 62 G HA3 -0.309 3.651 3.960 0.000 0.000 0.221 62 G C 1.547 176.476 174.900 0.050 0.000 1.140 62 G CA 1.018 46.157 45.100 0.065 0.000 0.760 62 G HN 0.475 nan 8.290 nan 0.000 0.583 63 G N -0.047 108.783 108.800 0.050 0.000 2.479 63 G HA2 0.217 4.178 3.960 0.000 0.000 0.220 63 G HA3 0.217 4.178 3.960 0.000 0.000 0.220 63 G C 1.571 176.492 174.900 0.035 0.000 1.115 63 G CA 1.378 46.503 45.100 0.040 0.000 0.757 63 G HN 1.624 nan 8.290 nan 0.000 0.560 64 G N 0.158 108.981 108.800 0.038 0.000 2.267 64 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 64 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 64 G C 0.877 175.793 174.900 0.026 0.000 0.998 64 G CA 0.737 45.855 45.100 0.029 0.000 0.620 64 G HN 0.839 nan 8.290 nan 0.000 0.529 65 K N 0.459 120.877 120.400 0.030 0.000 3.127 65 K HA 0.625 4.946 4.320 0.000 0.000 0.236 65 K C -0.400 176.220 176.600 0.033 0.000 1.271 65 K CA -0.387 55.917 56.287 0.028 0.000 1.224 65 K CB 1.450 33.966 32.500 0.027 0.000 1.482 65 K HN 0.186 nan 8.250 nan 0.000 0.435 66 V N 1.786 121.720 119.914 0.033 0.000 2.487 66 V HA 0.399 4.519 4.120 0.000 0.000 0.298 66 V C -0.234 175.876 176.094 0.026 0.000 1.028 66 V CA -0.893 61.429 62.300 0.036 0.000 0.860 66 V CB 1.673 33.526 31.823 0.051 0.000 0.991 66 V HN 0.435 nan 8.190 nan 0.000 0.427 67 R N 2.654 123.170 120.500 0.028 0.000 2.778 67 R HA 0.929 5.269 4.340 0.000 0.000 0.277 67 R C -0.667 175.657 176.300 0.041 0.000 0.977 67 R CA -0.690 55.424 56.100 0.023 0.000 0.950 67 R CB 2.328 32.641 30.300 0.021 0.000 1.165 67 R HN 0.803 nan 8.270 nan 0.000 0.474 68 A N 0.750 123.591 122.820 0.036 0.000 2.488 68 A HA 0.651 4.972 4.320 0.000 0.000 0.298 68 A C -0.958 176.661 177.584 0.058 0.000 1.044 68 A CA -0.746 51.340 52.037 0.081 0.000 0.693 68 A CB 1.038 20.070 19.000 0.053 0.000 1.272 68 A HN 0.919 nan 8.150 nan 0.000 0.402 69 C N 1.064 120.436 119.300 0.120 0.000 2.891 69 C HA 0.709 5.169 4.460 0.000 0.000 0.342 69 C C -0.416 174.661 174.990 0.145 0.000 1.126 69 C CA -0.952 58.117 59.018 0.086 0.000 1.322 69 C CB -0.183 27.591 27.740 0.058 0.000 1.763 69 C HN 0.976 nan 8.230 nan 0.000 0.491 70 L N 3.268 124.551 121.223 0.100 0.000 2.559 70 L HA 0.184 4.524 4.340 0.000 0.000 0.274 70 L C 1.751 178.687 176.870 0.110 0.000 1.205 70 L CA 0.993 55.910 54.840 0.128 0.000 0.907 70 L CB 1.343 43.442 42.059 0.067 0.000 1.153 70 L HN 1.073 nan 8.230 nan 0.000 0.490 71 T N -0.988 113.642 114.554 0.126 0.000 3.069 71 T HA 0.370 4.720 4.350 0.000 0.000 0.252 71 T C 0.500 175.233 174.700 0.056 0.000 1.053 71 T CA 0.157 62.302 62.100 0.075 0.000 0.964 71 T CB 0.462 69.366 68.868 0.060 0.000 1.005 71 T HN 0.712 nan 8.240 nan 0.000 0.532 72 G N 1.615 110.454 108.800 0.065 0.000 2.559 72 G HA2 0.580 4.541 3.960 0.000 0.000 0.291 72 G HA3 0.580 4.541 3.960 0.000 0.000 0.291 72 G C -3.257 171.668 174.900 0.042 0.000 1.424 72 G CA -1.246 43.880 45.100 0.043 0.000 0.786 72 G HN -0.014 nan 8.290 nan 0.000 0.485 73 P HA 0.280 nan 4.420 nan 0.000 0.270 73 P C -0.221 177.093 177.300 0.024 0.000 1.227 73 P CA -0.188 62.923 63.100 0.018 0.000 0.788 73 P CB 1.018 32.721 31.700 0.006 0.000 0.926 74 V N 2.799 122.722 119.914 0.015 0.000 2.406 74 V HA 0.189 4.309 4.120 0.000 0.000 0.272 74 V C 0.859 176.953 176.094 -0.000 0.000 1.043 74 V CA -0.251 62.060 62.300 0.018 0.000 0.915 74 V CB 0.316 32.146 31.823 0.013 0.000 0.988 74 V HN 0.446 nan 8.190 nan 0.000 0.466 75 R N 3.738 124.238 120.500 -0.001 0.000 2.234 75 R HA 0.680 5.020 4.340 0.000 0.000 0.324 75 R C -0.024 176.260 176.300 -0.026 0.000 1.054 75 R CA 0.233 56.320 56.100 -0.022 0.000 0.912 75 R CB 1.217 31.502 30.300 -0.025 0.000 1.030 75 R HN 0.865 nan 8.270 nan 0.000 0.455 76 A N 1.723 124.511 122.820 -0.052 0.000 2.354 76 A HA 0.702 5.022 4.320 0.000 0.000 0.321 76 A C -0.428 177.085 177.584 -0.117 0.000 1.125 76 A CA -0.658 51.343 52.037 -0.060 0.000 0.799 76 A CB 1.333 20.297 19.000 -0.060 0.000 1.293 76 A HN 0.763 nan 8.150 nan 0.000 0.452 77 S N -0.291 115.353 115.700 -0.093 0.000 2.768 77 S HA 0.529 4.999 4.470 0.000 0.000 0.300 77 S C 0.089 174.611 174.600 -0.130 0.000 1.122 77 S CA -0.502 57.616 58.200 -0.136 0.000 0.995 77 S CB 0.518 63.694 63.200 -0.039 0.000 1.195 77 S HN 0.656 nan 8.310 nan 0.000 0.547 78 H N 0.564 119.635 119.070 0.002 0.000 2.586 78 H HA 0.282 4.838 4.556 0.000 0.000 0.273 78 H C 0.319 175.648 175.328 0.002 0.000 0.997 78 H CA 0.275 56.321 56.048 -0.003 0.000 1.177 78 H CB -0.376 29.383 29.762 -0.005 0.000 1.471 78 H HN 0.839 nan 8.280 nan 0.000 0.538 79 N N -0.934 117.833 118.700 0.110 0.000 2.535 79 N HA 0.197 4.937 4.740 0.000 0.000 0.294 79 N C 0.683 176.239 175.510 0.077 0.000 1.408 79 N CA 0.147 53.245 53.050 0.079 0.000 0.927 79 N CB 0.847 39.372 38.487 0.064 0.000 1.276 79 N HN 0.048 nan 8.380 nan 0.000 0.505 80 G N -0.006 108.843 108.800 0.081 0.000 2.179 80 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 80 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 80 G C -0.042 174.983 174.900 0.209 0.000 1.010 80 G CA 0.247 45.417 45.100 0.117 0.000 0.736 80 G HN 0.518 nan 8.290 nan 0.000 0.513 81 C N -1.033 118.351 119.300 0.141 0.000 2.719 81 C HA 1.036 5.496 4.460 0.000 0.000 0.327 81 C C 0.794 175.852 174.990 0.112 0.000 1.238 81 C CA 0.266 59.370 59.018 0.144 0.000 1.727 81 C CB 1.574 29.356 27.740 0.070 0.000 2.256 81 C HN 1.295 nan 8.230 nan 0.000 0.489 82 G N -0.186 108.683 108.800 0.114 0.000 2.623 82 G HA2 0.817 4.777 3.960 0.000 0.000 0.290 82 G HA3 0.817 4.777 3.960 0.000 0.000 0.290 82 G C -1.976 172.956 174.900 0.052 0.000 1.437 82 G CA 0.095 45.239 45.100 0.074 0.000 0.798 82 G HN 1.258 nan 8.290 nan 0.000 0.488 83 A N 0.187 123.026 122.820 0.032 0.000 2.486 83 A HA 0.900 5.220 4.320 0.000 0.000 0.300 83 A C -0.427 177.190 177.584 0.055 0.000 1.048 83 A CA -0.439 51.616 52.037 0.031 0.000 0.696 83 A CB 1.564 20.553 19.000 -0.019 0.000 1.278 83 A HN 1.797 nan 8.150 nan 0.000 0.405 84 M N 1.273 120.940 119.600 0.112 0.000 2.484 84 M HA 0.780 5.261 4.480 0.000 0.000 0.289 84 M C -3.130 173.327 176.300 0.261 0.000 1.206 84 M CA -1.894 53.502 55.300 0.159 0.000 0.892 84 M CB 2.867 35.559 32.600 0.153 0.000 1.712 84 M HN 0.299 nan 8.290 nan 0.000 0.462 85 P HA 0.641 nan 4.420 nan 0.000 0.300 85 P C -1.758 175.721 177.300 0.299 0.000 1.326 85 P CA -0.217 62.982 63.100 0.166 0.000 0.844 85 P CB 0.734 32.475 31.700 0.068 0.000 0.992 86 F N -0.216 119.756 119.950 0.038 0.000 2.713 86 F HA 0.743 5.271 4.527 0.001 0.000 0.311 86 F C -1.177 174.634 175.800 0.018 0.000 1.141 86 F CA -1.431 56.588 58.000 0.032 0.000 0.939 86 F CB 1.686 40.716 39.000 0.050 0.000 1.325 86 F HN 0.219 nan 8.300 nan 0.000 0.453 87 R N 1.545 122.115 120.500 0.117 0.000 2.711 87 R HA 0.873 5.213 4.340 0.000 0.000 0.284 87 R C -2.189 174.168 176.300 0.095 0.000 0.968 87 R CA -0.815 55.284 56.100 -0.001 0.000 0.924 87 R CB 2.257 32.564 30.300 0.012 0.000 1.162 87 R HN 0.737 nan 8.270 nan 0.000 0.465 88 V N 3.121 123.037 119.914 0.003 0.000 2.540 88 V HA 0.361 4.481 4.120 0.000 0.000 0.302 88 V C -0.878 175.211 176.094 -0.009 0.000 1.035 88 V CA -0.784 61.535 62.300 0.031 0.000 0.873 88 V CB 1.837 33.656 31.823 -0.007 0.000 0.992 88 V HN 0.836 nan 8.190 nan 0.000 0.428 89 E N 6.312 126.522 120.200 0.016 0.000 2.165 89 E HA 0.707 5.057 4.350 0.000 0.000 0.266 89 E C -0.362 176.253 176.600 0.024 0.000 0.889 89 E CA -0.588 55.822 56.400 0.016 0.000 0.756 89 E CB 2.083 31.797 29.700 0.024 0.000 1.131 89 E HN 0.669 nan 8.360 nan 0.000 0.411 90 M N -0.093 119.525 119.600 0.031 0.000 3.321 90 M HA 0.592 5.072 4.480 0.000 0.000 0.314 90 M C -1.270 175.077 176.300 0.078 0.000 1.413 90 M CA -0.915 54.415 55.300 0.049 0.000 0.768 90 M CB 0.531 33.158 32.600 0.045 0.000 1.997 90 M HN 0.208 nan 8.290 nan 0.000 0.433 91 V N 0.800 120.776 119.914 0.103 0.000 2.628 91 V HA 0.632 4.752 4.120 0.000 0.000 0.306 91 V C -1.492 174.746 176.094 0.239 0.000 1.045 91 V CA -0.295 62.083 62.300 0.129 0.000 0.905 91 V CB 2.165 34.035 31.823 0.079 0.000 0.997 91 V HN 0.810 nan 8.190 nan 0.000 0.436 92 W N 6.017 127.322 121.300 0.009 0.000 2.884 92 W HA 0.333 4.994 4.660 0.000 0.000 0.336 92 W C 0.216 176.743 176.519 0.014 0.000 1.038 92 W CA -0.608 56.745 57.345 0.013 0.000 1.247 92 W CB 1.438 30.908 29.460 0.016 0.000 1.351 92 W HN 0.817 nan 8.180 nan 0.000 0.446 93 N N 3.528 121.849 118.700 -0.633 0.000 2.828 93 N HA -0.217 4.523 4.740 0.000 0.000 0.248 93 N C 0.724 176.044 175.510 -0.318 0.000 1.044 93 N CA 3.112 55.744 53.050 -0.698 0.000 0.851 93 N CB -1.246 36.607 38.487 -1.058 0.000 1.136 93 N HN 1.298 nan 8.380 nan 0.000 0.572 94 G N -1.584 107.114 108.800 -0.169 0.000 2.307 94 G HA2 -0.295 3.666 3.960 0.000 0.000 0.210 94 G HA3 -0.295 3.666 3.960 0.000 0.000 0.210 94 G C -0.162 174.711 174.900 -0.044 0.000 1.005 94 G CA 0.542 45.589 45.100 -0.089 0.000 0.634 94 G HN 0.783 nan 8.290 nan 0.000 0.496 95 Q N 2.263 122.037 119.800 -0.043 0.000 2.222 95 Q HA 0.627 4.967 4.340 0.000 0.000 0.252 95 Q C -2.473 173.562 176.000 0.059 0.000 0.926 95 Q CA -2.201 53.606 55.803 0.007 0.000 0.899 95 Q CB 2.106 30.847 28.738 0.006 0.000 1.250 95 Q HN 0.249 nan 8.270 nan 0.000 0.441 96 P HA 0.069 nan 4.420 nan 0.000 0.276 96 P C -0.697 176.658 177.300 0.090 0.000 1.253 96 P CA -0.210 62.934 63.100 0.072 0.000 0.766 96 P CB 0.177 31.905 31.700 0.047 0.000 0.845 97 C N 1.955 121.325 119.300 0.115 0.000 2.656 97 C HA 0.991 5.451 4.460 0.000 0.000 0.404 97 C C -0.028 174.991 174.990 0.048 0.000 1.423 97 C CA -0.956 58.126 59.018 0.106 0.000 1.784 97 C CB 0.998 28.838 27.740 0.167 0.000 2.093 97 C HN 0.654 nan 8.230 nan 0.000 0.492 98 A N 0.192 123.022 122.820 0.016 0.000 2.486 98 A HA 0.802 5.122 4.320 0.000 0.000 0.300 98 A C -1.449 176.098 177.584 -0.060 0.000 1.048 98 A CA -0.406 51.621 52.037 -0.016 0.000 0.696 98 A CB 1.182 20.179 19.000 -0.004 0.000 1.278 98 A HN 1.073 nan 8.150 nan 0.000 0.405 99 L N 2.017 123.179 121.223 -0.102 0.000 2.381 99 L HA 0.427 4.767 4.340 0.000 0.000 0.274 99 L C -1.363 175.395 176.870 -0.186 0.000 0.988 99 L CA -0.775 53.962 54.840 -0.173 0.000 0.824 99 L CB 1.949 43.818 42.059 -0.316 0.000 1.263 99 L HN 0.706 nan 8.230 nan 0.000 0.410 100 D N 4.025 124.335 120.400 -0.149 0.000 2.274 100 D HA 0.481 5.121 4.640 0.000 0.000 0.239 100 D C -0.501 175.662 176.300 -0.227 0.000 1.104 100 D CA 0.007 53.906 54.000 -0.169 0.000 0.840 100 D CB 2.338 43.091 40.800 -0.079 0.000 1.100 100 D HN 0.070 nan 8.370 nan 0.000 0.477 101 V N 2.302 121.924 119.914 -0.487 0.000 3.040 101 V HA 0.548 4.668 4.120 0.000 0.000 0.312 101 V C -0.026 175.732 176.094 -0.559 0.000 1.115 101 V CA -0.888 61.096 62.300 -0.526 0.000 0.998 101 V CB 2.636 33.961 31.823 -0.830 0.000 1.042 101 V HN 0.381 nan 8.190 nan 0.000 0.433 102 I N 1.735 122.246 120.570 -0.099 0.000 2.478 102 I HA 0.446 4.616 4.170 0.000 0.000 0.287 102 I C -1.491 174.808 176.117 0.304 0.000 1.042 102 I CA -0.346 61.002 61.300 0.080 0.000 1.067 102 I CB 2.197 40.205 38.000 0.012 0.000 1.233 102 I HN 0.577 nan 8.210 nan 0.000 0.431 103 D N 5.638 126.292 120.400 0.424 0.000 2.256 103 D HA 0.407 5.047 4.640 0.000 0.000 0.240 103 D C -0.575 175.827 176.300 0.170 0.000 1.062 103 D CA -0.085 54.117 54.000 0.337 0.000 0.832 103 D CB 2.497 43.480 40.800 0.305 0.000 1.135 103 D HN -0.005 nan 8.370 nan 0.000 0.484 104 V N 3.808 123.812 119.914 0.150 0.000 2.427 104 V HA 0.497 4.617 4.120 0.000 0.000 0.286 104 V C 0.136 176.236 176.094 0.011 0.000 1.034 104 V CA -0.426 61.915 62.300 0.069 0.000 0.893 104 V CB 1.265 33.133 31.823 0.077 0.000 0.982 104 V HN 0.464 nan 8.190 nan 0.000 0.452 105 M N 4.798 124.374 119.600 -0.039 0.000 2.393 105 M HA 0.584 5.064 4.480 0.000 0.000 0.299 105 M C -0.698 175.503 176.300 -0.164 0.000 1.103 105 M CA -0.583 54.606 55.300 -0.186 0.000 0.910 105 M CB 2.823 35.211 32.600 -0.355 0.000 1.659 105 M HN 0.625 nan 8.290 nan 0.000 0.445 106 R N 2.289 122.639 120.500 -0.251 0.000 2.480 106 R HA 0.658 4.998 4.340 0.000 0.000 0.306 106 R C -1.983 174.157 176.300 -0.266 0.000 0.958 106 R CA -0.251 55.781 56.100 -0.114 0.000 0.861 106 R CB 1.048 31.330 30.300 -0.030 0.000 1.171 106 R HN 0.470 nan 8.270 nan 0.000 0.445 107 F N 2.574 122.518 119.950 -0.010 0.000 2.399 107 F HA 0.255 4.783 4.527 0.000 0.000 0.334 107 F C 0.564 176.367 175.800 0.005 0.000 1.097 107 F CA -0.443 57.552 58.000 -0.009 0.000 1.076 107 F CB 1.246 40.232 39.000 -0.023 0.000 1.162 107 F HN 0.652 nan 8.300 nan 0.000 0.495 108 D N 0.353 120.857 120.400 0.174 0.000 2.411 108 D HA 0.066 4.707 4.640 0.000 0.000 0.251 108 D C 0.743 177.095 176.300 0.086 0.000 1.201 108 D CA -0.507 53.563 54.000 0.116 0.000 0.996 108 D CB 0.380 41.256 40.800 0.128 0.000 1.101 108 D HN 0.577 nan 8.370 nan 0.000 0.504 109 E N -0.173 120.014 120.200 -0.021 0.000 2.495 109 E HA -0.217 4.133 4.350 0.000 0.000 0.204 109 E C -0.158 176.249 176.600 -0.322 0.000 1.163 109 E CA 0.775 57.079 56.400 -0.160 0.000 0.922 109 E CB -0.823 28.741 29.700 -0.227 0.000 0.918 109 E HN 0.685 nan 8.360 nan 0.000 0.537 110 H N -1.065 118.041 119.070 0.059 0.000 2.767 110 H HA 0.335 4.891 4.556 0.000 0.000 0.260 110 H C 0.927 176.289 175.328 0.057 0.000 1.172 110 H CA 0.025 56.101 56.048 0.047 0.000 1.048 110 H CB 1.233 31.022 29.762 0.045 0.000 1.697 110 H HN 0.300 nan 8.280 nan 0.000 0.606 111 G N 1.449 110.334 108.800 0.142 0.000 2.168 111 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 111 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 111 G C 0.212 175.276 174.900 0.273 0.000 0.997 111 G CA 0.074 45.245 45.100 0.119 0.000 0.708 111 G HN 0.362 nan 8.290 nan 0.000 0.520 112 R N -0.766 119.912 120.500 0.296 0.000 2.532 112 R HA 0.557 4.898 4.340 0.000 0.000 0.295 112 R C 0.668 177.047 176.300 0.131 0.000 0.968 112 R CA -1.063 55.171 56.100 0.223 0.000 0.916 112 R CB 1.118 31.503 30.300 0.142 0.000 1.124 112 R HN 0.230 nan 8.270 nan 0.000 0.463 113 I N 3.239 123.733 120.570 -0.128 0.000 2.680 113 I HA -0.152 4.018 4.170 0.000 0.000 0.286 113 I C 1.648 177.680 176.117 -0.141 0.000 1.144 113 I CA 0.583 61.592 61.300 -0.485 0.000 1.370 113 I CB 0.391 37.982 38.000 -0.682 0.000 1.420 113 I HN 0.605 nan 8.210 nan 0.000 0.540 114 Q N 3.177 122.888 119.800 -0.149 0.000 2.096 114 Q HA -0.003 4.337 4.340 0.000 0.000 0.197 114 Q C 0.213 176.197 176.000 -0.027 0.000 0.964 114 Q CA 1.016 56.798 55.803 -0.035 0.000 0.838 114 Q CB 0.480 29.211 28.738 -0.011 0.000 0.906 114 Q HN 0.673 nan 8.270 nan 0.000 0.444 115 T N 0.241 114.750 114.554 -0.075 0.000 2.909 115 T HA 0.482 4.832 4.350 0.000 0.000 0.299 115 T C -1.304 173.367 174.700 -0.049 0.000 1.073 115 T CA -0.533 61.551 62.100 -0.027 0.000 0.999 115 T CB 1.773 70.640 68.868 -0.002 0.000 1.098 115 T HN 0.030 nan 8.240 nan 0.000 0.477 116 M N 3.018 122.632 119.600 0.022 0.000 2.378 116 M HA 0.470 4.950 4.480 0.000 0.000 0.289 116 M C -2.039 174.310 176.300 0.082 0.000 1.136 116 M CA -0.472 54.843 55.300 0.026 0.000 0.917 116 M CB 2.121 34.776 32.600 0.091 0.000 1.669 116 M HN 0.713 nan 8.290 nan 0.000 0.461 117 Q N 2.805 122.677 119.800 0.119 0.000 2.274 117 Q HA 0.764 5.104 4.340 0.000 0.000 0.268 117 Q C -1.113 175.035 176.000 0.246 0.000 1.015 117 Q CA -0.674 55.236 55.803 0.178 0.000 0.775 117 Q CB 2.410 31.257 28.738 0.182 0.000 1.256 117 Q HN 0.760 nan 8.270 nan 0.000 0.442 118 A N 2.702 125.676 122.820 0.256 0.000 2.267 118 A HA 0.621 4.941 4.320 0.000 0.000 0.315 118 A C -1.480 176.320 177.584 0.359 0.000 1.297 118 A CA -0.409 51.872 52.037 0.407 0.000 0.865 118 A CB 0.237 19.544 19.000 0.512 0.000 1.165 118 A HN 0.596 nan 8.150 nan 0.000 0.513 119 Y N 3.371 123.818 120.300 0.246 0.000 2.313 119 Y HA 0.605 5.155 4.550 -0.000 0.000 0.332 119 Y C 0.363 176.438 175.900 0.291 0.000 1.071 119 Y CA -0.230 57.968 58.100 0.163 0.000 1.169 119 Y CB 0.735 39.218 38.460 0.039 0.000 1.192 119 Y HN 0.764 nan 8.280 nan 0.000 0.487 120 W N 0.739 122.117 121.300 0.129 0.000 3.265 120 W HA 0.473 5.134 4.660 0.001 0.000 0.321 120 W C -1.750 174.784 176.519 0.025 0.000 1.062 120 W CA -0.682 56.690 57.345 0.045 0.000 1.059 120 W CB 0.246 29.704 29.460 -0.003 0.000 1.418 120 W HN 0.626 nan 8.180 nan 0.000 0.558 121 S N -0.297 115.511 115.700 0.180 0.000 2.929 121 S HA 0.437 4.907 4.470 0.000 0.000 0.311 121 S C 0.321 175.014 174.600 0.154 0.000 1.213 121 S CA -0.104 58.065 58.200 -0.052 0.000 0.908 121 S CB 2.087 65.237 63.200 -0.082 0.000 1.287 121 S HN 0.425 nan 8.310 nan 0.000 0.594 122 E N 1.395 121.617 120.200 0.036 0.000 2.106 122 E HA -0.055 4.295 4.350 0.000 0.000 0.192 122 E C 1.980 178.596 176.600 0.027 0.000 0.984 122 E CA 1.445 57.857 56.400 0.021 0.000 0.806 122 E CB -1.082 28.603 29.700 -0.026 0.000 0.750 122 E HN 0.713 nan 8.360 nan 0.000 0.458 123 V N -0.664 119.270 119.914 0.033 0.000 2.982 123 V HA -0.195 3.925 4.120 0.000 0.000 0.265 123 V C 0.799 176.918 176.094 0.041 0.000 1.122 123 V CA 1.889 64.207 62.300 0.031 0.000 1.143 123 V CB -0.843 30.997 31.823 0.029 0.000 0.726 123 V HN 0.134 nan 8.190 nan 0.000 0.507 124 N N -0.109 118.634 118.700 0.072 0.000 2.235 124 N HA 0.408 5.148 4.740 0.000 0.000 0.209 124 N C -0.084 175.434 175.510 0.014 0.000 1.122 124 N CA -0.125 52.962 53.050 0.061 0.000 0.845 124 N CB 0.576 39.137 38.487 0.123 0.000 1.004 124 N HN 0.433 nan 8.380 nan 0.000 0.499 125 L N 1.074 122.293 121.223 -0.006 0.000 2.296 125 L HA 0.472 4.812 4.340 0.000 0.000 0.286 125 L C -0.678 176.174 176.870 -0.031 0.000 1.023 125 L CA -0.287 54.515 54.840 -0.064 0.000 0.812 125 L CB 1.178 43.143 42.059 -0.158 0.000 1.223 125 L HN 0.040 nan 8.230 nan 0.000 0.421 126 S N 2.627 118.319 115.700 -0.013 0.000 2.570 126 S HA 0.699 5.169 4.470 0.000 0.000 0.286 126 S C -0.511 174.122 174.600 0.055 0.000 1.099 126 S CA -0.679 57.535 58.200 0.024 0.000 0.913 126 S CB 2.405 65.615 63.200 0.017 0.000 1.085 126 S HN 0.266 nan 8.310 nan 0.000 0.480 127 V N 0.000 119.960 119.914 0.076 0.000 2.409 127 V HA 0.000 4.120 4.120 0.000 0.000 0.244 127 V CA 0.000 62.355 62.300 0.092 0.000 1.235 127 V CB 0.000 31.893 31.823 0.116 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556