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 1hbs_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 0.000 176.106 176.094 0.020 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 L N 2.917 124.161 121.223 0.035 0.000 2.360 2 L HA 0.602 4.942 4.340 -0.000 0.000 0.276 2 L C 1.121 178.012 176.870 0.035 0.000 1.121 2 L CA 0.292 55.164 54.840 0.054 0.000 0.845 2 L CB 1.338 43.461 42.059 0.105 0.000 1.143 2 L HN 0.865 nan 8.230 nan 0.000 0.452 3 S N 4.946 120.664 115.700 0.030 0.000 2.661 3 S HA 0.357 4.827 4.470 -0.000 0.000 0.265 3 S C -1.227 173.383 174.600 0.016 0.000 1.225 3 S CA -1.099 57.112 58.200 0.018 0.000 0.986 3 S CB 1.283 64.489 63.200 0.011 0.000 1.008 3 S HN 0.588 nan 8.310 nan 0.000 0.565 4 P HA -0.072 nan 4.420 nan 0.000 0.217 4 P C 1.336 178.636 177.300 0.000 0.000 1.150 4 P CA 1.793 64.896 63.100 0.005 0.000 0.832 4 P CB -0.225 31.477 31.700 0.004 0.000 0.787 5 A N -0.039 122.782 122.820 0.001 0.000 1.970 5 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 5 A C 2.131 179.714 177.584 -0.002 0.000 1.170 5 A CA 1.381 53.417 52.037 -0.002 0.000 0.645 5 A CB -1.192 17.807 19.000 -0.003 0.000 0.816 5 A HN 0.033 nan 8.150 nan 0.000 0.447 6 D N 0.120 120.523 120.400 0.005 0.000 2.106 6 D HA -0.172 4.468 4.640 -0.000 0.000 0.191 6 D C 1.893 178.192 176.300 -0.002 0.000 0.997 6 D CA 1.331 55.340 54.000 0.014 0.000 0.834 6 D CB -0.042 40.777 40.800 0.032 0.000 0.956 6 D HN 0.098 nan 8.370 nan 0.000 0.448 7 K N 0.153 120.548 120.400 -0.007 0.000 2.009 7 K HA -0.038 4.282 4.320 -0.000 0.000 0.210 7 K C 1.952 178.528 176.600 -0.041 0.000 1.049 7 K CA 1.080 57.349 56.287 -0.030 0.000 0.929 7 K CB -0.968 31.528 32.500 -0.006 0.000 0.714 7 K HN 0.051 nan 8.250 nan 0.000 0.440 8 T N 1.120 115.661 114.554 -0.023 0.000 3.148 8 T HA 0.036 4.386 4.350 -0.000 0.000 0.253 8 T C 0.992 175.679 174.700 -0.022 0.000 1.134 8 T CA 0.216 62.301 62.100 -0.025 0.000 1.051 8 T CB -0.128 68.733 68.868 -0.013 0.000 0.959 8 T HN 0.149 nan 8.240 nan 0.000 0.525 9 N N 0.624 119.311 118.700 -0.023 0.000 2.376 9 N HA 0.012 4.752 4.740 -0.000 0.000 0.177 9 N C 1.727 177.233 175.510 -0.006 0.000 1.024 9 N CA 0.504 53.548 53.050 -0.011 0.000 0.893 9 N CB 0.011 38.495 38.487 -0.006 0.000 0.980 9 N HN 0.250 nan 8.380 nan 0.000 0.439 10 V N 0.169 120.050 119.914 -0.056 0.000 2.535 10 V HA 0.016 4.136 4.120 -0.000 0.000 0.246 10 V C 2.144 178.191 176.094 -0.078 0.000 1.045 10 V CA 1.068 63.290 62.300 -0.130 0.000 1.058 10 V CB -0.190 31.456 31.823 -0.295 0.000 0.689 10 V HN 0.148 nan 8.190 nan 0.000 0.461 11 K N 0.382 120.735 120.400 -0.078 0.000 2.044 11 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 11 K C 2.254 178.871 176.600 0.029 0.000 1.049 11 K CA 1.229 57.500 56.287 -0.027 0.000 0.945 11 K CB -0.235 32.233 32.500 -0.053 0.000 0.724 11 K HN 0.419 nan 8.250 nan 0.000 0.440 12 A N 0.769 123.602 122.820 0.021 0.000 1.970 12 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 12 A C 2.175 179.794 177.584 0.059 0.000 1.170 12 A CA 1.430 53.487 52.037 0.033 0.000 0.645 12 A CB -0.378 18.637 19.000 0.024 0.000 0.816 12 A HN 0.344 nan 8.150 nan 0.000 0.447 13 A N -1.349 121.525 122.820 0.090 0.000 1.898 13 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 13 A C 2.119 179.806 177.584 0.173 0.000 1.181 13 A CA 1.152 53.268 52.037 0.131 0.000 0.620 13 A CB -0.851 18.253 19.000 0.174 0.000 0.819 13 A HN 0.795 nan 8.150 nan 0.000 0.442 14 W N 0.815 122.106 121.300 -0.016 0.000 2.402 14 W HA -0.132 4.529 4.660 0.001 0.000 0.286 14 W C 2.134 178.650 176.519 -0.006 0.000 1.221 14 W CA 1.172 58.510 57.345 -0.011 0.000 1.257 14 W CB -0.336 29.087 29.460 -0.062 0.000 1.120 14 W HN 0.436 nan 8.180 nan 0.000 0.551 15 G N 1.036 109.898 108.800 0.103 0.000 2.631 15 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.219 15 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.219 15 G C 1.586 176.463 174.900 -0.038 0.000 1.214 15 G CA 1.392 46.507 45.100 0.024 0.000 0.785 15 G HN 0.037 nan 8.290 nan 0.000 0.596 16 K N 0.461 120.847 120.400 -0.024 0.000 2.360 16 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 16 K C 2.463 179.032 176.600 -0.052 0.000 1.046 16 K CA 0.732 57.007 56.287 -0.020 0.000 0.945 16 K CB -0.332 32.183 32.500 0.024 0.000 0.750 16 K HN 0.293 nan 8.250 nan 0.000 0.464 17 V N 0.090 119.907 119.914 -0.161 0.000 3.305 17 V HA -0.066 4.054 4.120 -0.000 0.000 0.269 17 V C 2.067 177.974 176.094 -0.311 0.000 1.157 17 V CA 0.897 63.036 62.300 -0.269 0.000 1.157 17 V CB -0.997 30.396 31.823 -0.718 0.000 0.772 17 V HN 0.458 nan 8.190 nan 0.000 0.498 18 G N 1.490 110.147 108.800 -0.238 0.000 3.234 18 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.328 18 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.328 18 G C 1.307 176.045 174.900 -0.269 0.000 1.548 18 G CA 2.030 47.014 45.100 -0.194 0.000 1.655 18 G HN 0.929 nan 8.290 nan 0.000 1.022 19 A N -1.102 121.520 122.820 -0.329 0.000 2.259 19 A HA 0.362 4.682 4.320 -0.000 0.000 0.213 19 A C 1.650 178.892 177.584 -0.569 0.000 1.209 19 A CA 0.990 52.766 52.037 -0.435 0.000 0.910 19 A CB -0.159 18.544 19.000 -0.496 0.000 0.946 19 A HN 0.802 nan 8.150 nan 0.000 0.497 20 H N -0.167 118.584 119.070 -0.531 0.000 2.567 20 H HA 0.133 4.689 4.556 -0.000 0.000 0.276 20 H C 2.126 176.849 175.328 -1.008 0.000 1.016 20 H CA 0.235 55.812 56.048 -0.785 0.000 1.186 20 H CB -0.233 29.176 29.762 -0.589 0.000 1.351 20 H HN 0.487 nan 8.280 nan 0.000 0.605 21 A N 1.815 124.186 122.820 -0.748 0.000 1.935 21 A HA -0.274 4.046 4.320 -0.000 0.000 0.224 21 A C 2.574 180.017 177.584 -0.234 0.000 1.324 21 A CA 2.168 53.879 52.037 -0.543 0.000 0.686 21 A CB -1.289 17.545 19.000 -0.277 0.000 0.837 21 A HN 0.583 nan 8.150 nan 0.000 0.481 22 G N -2.227 106.475 108.800 -0.164 0.000 3.371 22 G HA2 0.387 4.347 3.960 -0.000 0.000 0.248 22 G HA3 0.387 4.347 3.960 -0.000 0.000 0.248 22 G C 0.839 175.725 174.900 -0.023 0.000 1.161 22 G CA 0.663 45.739 45.100 -0.039 0.000 0.796 22 G HN 0.605 nan 8.290 nan 0.000 0.539 23 E N -0.998 119.142 120.200 -0.099 0.000 2.372 23 E HA 0.176 4.526 4.350 -0.000 0.000 0.201 23 E C 1.203 177.904 176.600 0.169 0.000 0.938 23 E CA -0.054 56.343 56.400 -0.003 0.000 0.944 23 E CB 0.215 29.910 29.700 -0.008 0.000 0.937 23 E HN 0.614 nan 8.360 nan 0.000 0.495 24 Y N -0.580 119.695 120.300 -0.042 0.000 2.347 24 Y HA 0.061 4.611 4.550 -0.000 0.000 0.294 24 Y C 2.410 178.319 175.900 0.016 0.000 1.117 24 Y CA 0.248 58.324 58.100 -0.040 0.000 1.184 24 Y CB 0.205 38.624 38.460 -0.068 0.000 1.047 24 Y HN 0.138 nan 8.280 nan 0.000 0.546 25 G N 0.010 108.895 108.800 0.142 0.000 2.443 25 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 25 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 25 G C 1.684 176.620 174.900 0.061 0.000 1.131 25 G CA 0.887 46.049 45.100 0.104 0.000 0.775 25 G HN 0.415 nan 8.290 nan 0.000 0.547 26 A N 0.417 123.287 122.820 0.083 0.000 2.030 26 A HA 0.186 4.506 4.320 -0.000 0.000 0.215 26 A C 2.062 179.700 177.584 0.089 0.000 1.164 26 A CA 1.483 53.574 52.037 0.091 0.000 0.697 26 A CB -0.198 18.870 19.000 0.113 0.000 0.827 26 A HN 0.460 nan 8.150 nan 0.000 0.457 27 E N 0.604 120.870 120.200 0.111 0.000 2.152 27 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 27 E C 1.980 178.576 176.600 -0.008 0.000 0.983 27 E CA 0.958 57.393 56.400 0.059 0.000 0.818 27 E CB -0.353 29.403 29.700 0.093 0.000 0.758 27 E HN 0.432 nan 8.360 nan 0.000 0.467 28 A N 2.293 125.121 122.820 0.013 0.000 1.906 28 A HA -0.282 4.038 4.320 -0.000 0.000 0.236 28 A C 2.210 179.724 177.584 -0.116 0.000 1.793 28 A CA 2.361 54.381 52.037 -0.028 0.000 0.813 28 A CB -1.279 17.704 19.000 -0.028 0.000 0.841 28 A HN 0.428 nan 8.150 nan 0.000 0.491 29 L N -0.680 120.455 121.223 -0.146 0.000 2.395 29 L HA -0.092 4.248 4.340 -0.000 0.000 0.218 29 L C 2.524 179.156 176.870 -0.396 0.000 1.130 29 L CA 1.312 55.938 54.840 -0.356 0.000 0.826 29 L CB -0.766 41.107 42.059 -0.311 0.000 0.941 29 L HN 0.772 nan 8.230 nan 0.000 0.451 30 E N 0.871 120.998 120.200 -0.121 0.000 2.085 30 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 30 E C 2.221 178.757 176.600 -0.107 0.000 0.994 30 E CA 1.096 57.486 56.400 -0.016 0.000 0.801 30 E CB 0.122 29.854 29.700 0.053 0.000 0.743 30 E HN 0.341 nan 8.360 nan 0.000 0.453 31 R N 0.185 120.597 120.500 -0.147 0.000 2.119 31 R HA -0.219 4.121 4.340 -0.000 0.000 0.246 31 R C 2.504 178.716 176.300 -0.146 0.000 1.146 31 R CA 1.934 57.951 56.100 -0.139 0.000 0.962 31 R CB -0.716 29.508 30.300 -0.127 0.000 0.863 31 R HN 0.432 nan 8.270 nan 0.000 0.442 32 M N 0.127 119.575 119.600 -0.253 0.000 2.066 32 M HA -0.171 4.309 4.480 -0.000 0.000 0.259 32 M C 1.786 177.951 176.300 -0.225 0.000 1.074 32 M CA 1.930 57.083 55.300 -0.244 0.000 1.114 32 M CB -0.274 32.078 32.600 -0.414 0.000 1.306 32 M HN -0.055 nan 8.290 nan 0.000 0.411 33 F N 0.649 120.611 119.950 0.020 0.000 2.202 33 F HA -0.162 4.365 4.527 -0.000 0.000 0.301 33 F C 1.942 177.749 175.800 0.013 0.000 1.082 33 F CA 1.307 59.319 58.000 0.021 0.000 1.313 33 F CB -1.094 37.900 39.000 -0.009 0.000 1.024 33 F HN 0.196 nan 8.300 nan 0.000 0.495 34 L N -1.987 119.302 121.223 0.109 0.000 2.354 34 L HA 0.040 4.380 4.340 -0.000 0.000 0.212 34 L C 2.125 178.969 176.870 -0.043 0.000 1.091 34 L CA 0.614 55.478 54.840 0.041 0.000 0.828 34 L CB -0.579 41.485 42.059 0.008 0.000 0.973 34 L HN -0.127 nan 8.230 nan 0.000 0.461 35 S N -0.802 114.822 115.700 -0.127 0.000 2.558 35 S HA 0.205 4.675 4.470 -0.000 0.000 0.217 35 S C 0.157 174.450 174.600 -0.512 0.000 0.975 35 S CA 0.343 58.319 58.200 -0.374 0.000 0.912 35 S CB 0.019 62.838 63.200 -0.635 0.000 0.776 35 S HN 0.257 nan 8.310 nan 0.000 0.526 36 F N -0.011 119.963 119.950 0.040 0.000 2.872 36 F HA 0.331 4.858 4.527 0.000 0.000 0.363 36 F C -2.477 173.382 175.800 0.098 0.000 1.357 36 F CA -1.535 56.498 58.000 0.055 0.000 1.174 36 F CB 1.215 40.241 39.000 0.043 0.000 1.860 36 F HN -0.123 nan 8.300 nan 0.000 0.615 37 P HA -0.195 nan 4.420 nan 0.000 0.231 37 P C 1.865 179.296 177.300 0.219 0.000 1.154 37 P CA 1.639 64.866 63.100 0.211 0.000 0.762 37 P CB 0.006 31.785 31.700 0.132 0.000 0.790 38 T N -3.395 111.292 114.554 0.222 0.000 2.788 38 T HA -0.198 4.151 4.350 -0.000 0.000 0.268 38 T C 1.911 176.762 174.700 0.251 0.000 1.044 38 T CA 2.111 64.327 62.100 0.193 0.000 1.139 38 T CB -1.476 67.502 68.868 0.183 0.000 0.867 38 T HN 0.216 nan 8.240 nan 0.000 0.454 39 T N 0.497 115.261 114.554 0.351 0.000 2.746 39 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 39 T C 1.939 176.971 174.700 0.553 0.000 1.039 39 T CA 1.258 63.653 62.100 0.491 0.000 1.142 39 T CB -0.590 68.490 68.868 0.353 0.000 0.866 39 T HN 0.576 nan 8.240 nan 0.000 0.444 40 K N 1.227 121.908 120.400 0.467 0.000 2.281 40 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 40 K C 2.695 179.434 176.600 0.231 0.000 1.046 40 K CA 1.603 58.055 56.287 0.275 0.000 0.938 40 K CB -0.667 31.872 32.500 0.065 0.000 0.737 40 K HN 0.729 nan 8.250 nan 0.000 0.458 41 T N -1.029 113.636 114.554 0.184 0.000 2.778 41 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 41 T C 1.629 176.308 174.700 -0.035 0.000 1.050 41 T CA 1.171 63.271 62.100 0.000 0.000 1.137 41 T CB -0.487 68.322 68.868 -0.099 0.000 0.860 41 T HN 0.284 nan 8.240 nan 0.000 0.468 42 Y N -0.432 119.953 120.300 0.141 0.000 2.546 42 Y HA 0.399 4.950 4.550 0.000 0.000 0.287 42 Y C 0.735 176.661 175.900 0.045 0.000 1.158 42 Y CA -0.431 57.709 58.100 0.067 0.000 1.307 42 Y CB -0.052 38.437 38.460 0.048 0.000 1.036 42 Y HN 0.238 nan 8.280 nan 0.000 0.532 43 F N 0.194 120.201 119.950 0.095 0.000 2.679 43 F HA 0.340 4.867 4.527 -0.000 0.000 0.354 43 F C -1.855 173.890 175.800 -0.092 0.000 1.423 43 F CA -2.386 55.543 58.000 -0.119 0.000 1.141 43 F CB 0.687 39.472 39.000 -0.358 0.000 1.168 43 F HN -0.095 nan 8.300 nan 0.000 0.530 44 P HA -0.190 nan 4.420 nan 0.000 0.221 44 P C 1.018 178.585 177.300 0.444 0.000 1.145 44 P CA 1.567 64.876 63.100 0.349 0.000 0.795 44 P CB -0.135 31.673 31.700 0.179 0.000 0.775 45 H N -3.616 115.525 119.070 0.119 0.000 2.586 45 H HA 0.284 4.839 4.556 -0.000 0.000 0.273 45 H C 0.474 176.028 175.328 0.376 0.000 0.997 45 H CA -0.922 55.245 56.048 0.198 0.000 1.177 45 H CB -1.056 28.829 29.762 0.205 0.000 1.471 45 H HN 0.138 nan 8.280 nan 0.000 0.538 46 F N 1.498 121.253 119.950 -0.324 0.000 2.408 46 F HA 0.207 4.734 4.527 -0.000 0.000 0.325 46 F C 0.413 176.136 175.800 -0.127 0.000 1.082 46 F CA -1.335 56.535 58.000 -0.217 0.000 1.032 46 F CB 1.383 40.238 39.000 -0.242 0.000 1.259 46 F HN -0.014 nan 8.300 nan 0.000 0.503 47 D N 2.830 123.214 120.400 -0.027 0.000 2.396 47 D HA 0.194 4.834 4.640 -0.000 0.000 0.225 47 D C -0.529 175.759 176.300 -0.019 0.000 1.121 47 D CA -0.461 53.520 54.000 -0.032 0.000 0.853 47 D CB 0.943 41.711 40.800 -0.053 0.000 1.043 47 D HN 0.287 nan 8.370 nan 0.000 0.500 48 L N 2.871 124.070 121.223 -0.040 0.000 3.100 48 L HA 0.413 4.753 4.340 -0.000 0.000 0.259 48 L C -0.343 176.516 176.870 -0.018 0.000 1.316 48 L CA -0.885 53.907 54.840 -0.081 0.000 0.992 48 L CB -0.610 41.283 42.059 -0.276 0.000 1.390 48 L HN 0.263 nan 8.230 nan 0.000 0.550 49 S N 0.550 116.264 115.700 0.023 0.000 2.528 49 S HA 0.236 4.706 4.470 -0.000 0.000 0.277 49 S C 0.124 174.798 174.600 0.123 0.000 1.297 49 S CA -0.119 58.113 58.200 0.054 0.000 1.052 49 S CB 0.052 63.266 63.200 0.023 0.000 0.917 49 S HN 0.670 nan 8.310 nan 0.000 0.492 50 H N 3.479 122.568 119.070 0.031 0.000 3.094 50 H HA 0.251 4.807 4.556 -0.000 0.000 0.320 50 H C 1.510 176.859 175.328 0.035 0.000 1.000 50 H CA 1.395 57.469 56.048 0.043 0.000 1.413 50 H CB -0.052 29.733 29.762 0.037 0.000 1.405 50 H HN 1.056 nan 8.280 nan 0.000 0.586 51 G N 3.417 112.256 108.800 0.065 0.000 2.162 51 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 51 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 51 G C 0.385 175.261 174.900 -0.040 0.000 0.976 51 G CA 0.690 45.691 45.100 -0.164 0.000 0.655 51 G HN 1.160 nan 8.290 nan 0.000 0.533 52 S N 0.060 115.773 115.700 0.021 0.000 2.498 52 S HA 0.613 5.083 4.470 -0.000 0.000 0.281 52 S C 1.817 176.431 174.600 0.023 0.000 1.265 52 S CA 0.559 58.766 58.200 0.011 0.000 1.071 52 S CB 1.507 64.707 63.200 -0.001 0.000 0.894 52 S HN 1.776 nan 8.310 nan 0.000 0.491 53 A N 3.688 126.502 122.820 -0.010 0.000 1.986 53 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 53 A C 2.240 179.798 177.584 -0.044 0.000 1.171 53 A CA 2.049 54.073 52.037 -0.021 0.000 0.640 53 A CB -1.057 17.920 19.000 -0.038 0.000 0.811 53 A HN 0.971 nan 8.150 nan 0.000 0.451 54 Q N -0.321 119.423 119.800 -0.093 0.000 2.002 54 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 54 Q C 2.021 177.970 176.000 -0.085 0.000 0.988 54 Q CA 2.915 58.568 55.803 -0.249 0.000 0.843 54 Q CB -0.332 28.165 28.738 -0.401 0.000 0.908 54 Q HN 0.756 nan 8.270 nan 0.000 0.420 55 V N -2.437 117.567 119.914 0.150 0.000 3.129 55 V HA -0.007 4.113 4.120 -0.000 0.000 0.259 55 V C 1.609 177.872 176.094 0.282 0.000 1.116 55 V CA 1.341 63.853 62.300 0.354 0.000 1.127 55 V CB -0.268 31.753 31.823 0.330 0.000 0.742 55 V HN 0.152 nan 8.190 nan 0.000 0.474 56 K N 1.650 122.155 120.400 0.176 0.000 2.044 56 K HA 0.198 4.518 4.320 -0.000 0.000 0.204 56 K C 2.227 178.901 176.600 0.123 0.000 1.049 56 K CA 1.572 57.928 56.287 0.116 0.000 0.945 56 K CB -0.772 31.767 32.500 0.066 0.000 0.724 56 K HN 0.548 nan 8.250 nan 0.000 0.440 57 G N -0.534 108.350 108.800 0.141 0.000 2.426 57 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.214 57 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.214 57 G C 1.326 176.364 174.900 0.230 0.000 1.156 57 G CA 0.690 45.877 45.100 0.144 0.000 0.802 57 G HN 0.327 nan 8.290 nan 0.000 0.534 58 H N 1.330 120.518 119.070 0.198 0.000 2.325 58 H HA -0.120 4.436 4.556 -0.000 0.000 0.293 58 H C 2.592 178.066 175.328 0.244 0.000 1.106 58 H CA 2.255 58.487 56.048 0.307 0.000 1.247 58 H CB -0.741 29.308 29.762 0.477 0.000 1.359 58 H HN 0.215 nan 8.280 nan 0.000 0.488 59 G N 0.695 109.370 108.800 -0.207 0.000 2.459 59 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 59 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 59 G C 1.825 176.706 174.900 -0.031 0.000 1.183 59 G CA 0.907 45.914 45.100 -0.155 0.000 0.776 59 G HN 0.407 nan 8.290 nan 0.000 0.552 60 K N 0.377 120.795 120.400 0.030 0.000 2.026 60 K HA -0.069 4.250 4.320 -0.000 0.000 0.208 60 K C 2.577 179.220 176.600 0.071 0.000 1.048 60 K CA 1.473 57.789 56.287 0.048 0.000 0.929 60 K CB -0.226 32.302 32.500 0.048 0.000 0.713 60 K HN 0.217 nan 8.250 nan 0.000 0.439 61 K N 0.106 120.557 120.400 0.085 0.000 2.025 61 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 61 K C 2.106 178.766 176.600 0.100 0.000 1.049 61 K CA 0.985 57.342 56.287 0.117 0.000 0.933 61 K CB -0.124 32.480 32.500 0.174 0.000 0.714 61 K HN -0.065 nan 8.250 nan 0.000 0.438 62 V N 0.740 120.669 119.914 0.024 0.000 2.237 62 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 62 V C 1.987 178.123 176.094 0.071 0.000 1.046 62 V CA 2.201 64.482 62.300 -0.031 0.000 1.007 62 V CB -0.279 31.479 31.823 -0.108 0.000 0.638 62 V HN 0.436 nan 8.190 nan 0.000 0.445 63 A N -1.198 121.695 122.820 0.121 0.000 2.206 63 A HA -0.110 4.210 4.320 -0.000 0.000 0.211 63 A C 1.750 179.496 177.584 0.270 0.000 1.158 63 A CA 1.154 53.348 52.037 0.262 0.000 0.761 63 A CB -0.446 18.757 19.000 0.338 0.000 0.801 63 A HN 0.579 nan 8.150 nan 0.000 0.473 64 D N 0.476 120.980 120.400 0.173 0.000 2.144 64 D HA -0.036 4.604 4.640 -0.000 0.000 0.200 64 D C 2.035 178.409 176.300 0.122 0.000 0.978 64 D CA 1.422 55.513 54.000 0.152 0.000 0.833 64 D CB -0.173 40.696 40.800 0.115 0.000 0.961 64 D HN 0.432 nan 8.370 nan 0.000 0.470 65 A N -0.226 122.660 122.820 0.109 0.000 2.167 65 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 65 A C 1.986 179.594 177.584 0.040 0.000 1.151 65 A CA 0.412 52.501 52.037 0.087 0.000 0.735 65 A CB -0.187 18.873 19.000 0.101 0.000 0.802 65 A HN 0.122 nan 8.150 nan 0.000 0.467 66 L N -1.070 120.150 121.223 -0.005 0.000 2.162 66 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 66 L C 2.583 179.233 176.870 -0.367 0.000 1.086 66 L CA 2.083 56.824 54.840 -0.165 0.000 0.778 66 L CB -0.535 41.279 42.059 -0.407 0.000 0.928 66 L HN 0.306 nan 8.230 nan 0.000 0.446 67 T N -1.184 113.271 114.554 -0.166 0.000 2.857 67 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 67 T C 1.699 176.372 174.700 -0.046 0.000 1.048 67 T CA 1.295 63.379 62.100 -0.027 0.000 1.139 67 T CB -0.236 68.894 68.868 0.436 0.000 0.874 67 T HN 0.186 nan 8.240 nan 0.000 0.455 68 N N 1.335 120.037 118.700 0.003 0.000 2.331 68 N HA 0.069 4.809 4.740 -0.000 0.000 0.180 68 N C 1.799 177.317 175.510 0.012 0.000 1.019 68 N CA 1.082 54.137 53.050 0.008 0.000 0.881 68 N CB -0.299 38.244 38.487 0.094 0.000 0.972 68 N HN 0.365 nan 8.380 nan 0.000 0.435 69 A N -0.253 122.594 122.820 0.046 0.000 1.930 69 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 69 A C 2.264 179.914 177.584 0.111 0.000 1.176 69 A CA 1.100 53.237 52.037 0.167 0.000 0.632 69 A CB -0.588 18.506 19.000 0.157 0.000 0.819 69 A HN 0.126 nan 8.150 nan 0.000 0.445 70 V N 0.074 119.926 119.914 -0.104 0.000 2.332 70 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 70 V C 2.892 178.860 176.094 -0.210 0.000 1.055 70 V CA 1.946 64.055 62.300 -0.318 0.000 1.038 70 V CB -1.327 30.209 31.823 -0.479 0.000 0.651 70 V HN 0.561 nan 8.190 nan 0.000 0.450 71 A N -1.762 120.917 122.820 -0.235 0.000 2.119 71 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 71 A C 1.657 178.872 177.584 -0.615 0.000 1.153 71 A CA 1.208 53.009 52.037 -0.393 0.000 0.692 71 A CB -0.393 18.253 19.000 -0.588 0.000 0.799 71 A HN 0.680 nan 8.150 nan 0.000 0.458 72 H N -1.943 117.134 119.070 0.012 0.000 2.750 72 H HA 0.119 4.676 4.556 0.002 0.000 0.252 72 H C 1.535 176.883 175.328 0.034 0.000 1.176 72 H CA 0.187 56.248 56.048 0.022 0.000 0.987 72 H CB -0.033 29.746 29.762 0.028 0.000 1.810 72 H HN 0.189 nan 8.280 nan 0.000 0.630 73 V N 0.402 120.410 119.914 0.157 0.000 2.511 73 V HA -0.262 3.858 4.120 -0.000 0.000 0.257 73 V C 1.362 177.518 176.094 0.103 0.000 1.088 73 V CA 2.495 64.869 62.300 0.123 0.000 1.098 73 V CB 0.173 32.014 31.823 0.029 0.000 0.674 73 V HN 0.230 nan 8.190 nan 0.000 0.470 74 D N -0.710 119.751 120.400 0.101 0.000 2.271 74 D HA 0.078 4.718 4.640 -0.000 0.000 0.206 74 D C 0.709 177.043 176.300 0.057 0.000 0.967 74 D CA 1.113 55.158 54.000 0.075 0.000 0.867 74 D CB 0.134 40.979 40.800 0.075 0.000 0.960 74 D HN 0.613 nan 8.370 nan 0.000 0.509 75 D N -0.612 119.831 120.400 0.072 0.000 2.940 75 D HA 0.182 4.822 4.640 -0.000 0.000 0.366 75 D C 1.328 177.631 176.300 0.006 0.000 1.446 75 D CA -0.107 53.899 54.000 0.010 0.000 0.780 75 D CB 0.374 41.144 40.800 -0.050 0.000 1.206 75 D HN -0.142 nan 8.370 nan 0.000 0.454 76 M N -0.084 119.538 119.600 0.038 0.000 2.202 76 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 76 M C -0.927 175.365 176.300 -0.014 0.000 1.063 76 M CA 1.624 56.942 55.300 0.030 0.000 1.097 76 M CB -0.856 31.752 32.600 0.015 0.000 1.382 76 M HN 0.063 nan 8.290 nan 0.000 0.413 77 P HA -0.167 nan 4.420 nan 0.000 0.215 77 P C 0.492 177.773 177.300 -0.030 0.000 1.157 77 P CA 1.547 64.627 63.100 -0.034 0.000 0.874 77 P CB -0.212 31.471 31.700 -0.029 0.000 0.790 78 N N -0.394 118.282 118.700 -0.039 0.000 2.043 78 N HA -0.189 4.551 4.740 -0.000 0.000 0.193 78 N C 1.860 177.338 175.510 -0.054 0.000 1.037 78 N CA 1.180 54.199 53.050 -0.053 0.000 0.851 78 N CB -0.857 37.586 38.487 -0.072 0.000 1.027 78 N HN 0.021 nan 8.380 nan 0.000 0.422 79 A N 1.157 123.929 122.820 -0.079 0.000 1.884 79 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 79 A C 1.903 179.497 177.584 0.016 0.000 1.197 79 A CA 1.528 53.530 52.037 -0.059 0.000 0.637 79 A CB -0.743 18.238 19.000 -0.032 0.000 0.827 79 A HN 0.276 nan 8.150 nan 0.000 0.450 80 L N -0.733 120.499 121.223 0.014 0.000 2.769 80 L HA 0.117 4.457 4.340 -0.000 0.000 0.240 80 L C 2.208 179.087 176.870 0.015 0.000 1.163 80 L CA 0.544 55.398 54.840 0.023 0.000 0.962 80 L CB 0.255 42.324 42.059 0.016 0.000 1.258 80 L HN 0.468 nan 8.230 nan 0.000 0.513 81 S N 0.774 116.476 115.700 0.003 0.000 2.399 81 S HA -0.189 4.281 4.470 -0.000 0.000 0.231 81 S C 2.198 176.815 174.600 0.027 0.000 1.022 81 S CA 1.443 59.647 58.200 0.006 0.000 0.983 81 S CB 0.142 63.340 63.200 -0.003 0.000 0.803 81 S HN 0.474 nan 8.310 nan 0.000 0.480 82 A N 1.512 124.353 122.820 0.035 0.000 1.877 82 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 82 A C 2.271 179.894 177.584 0.065 0.000 1.186 82 A CA 1.584 53.651 52.037 0.049 0.000 0.620 82 A CB -0.950 18.079 19.000 0.048 0.000 0.822 82 A HN 0.620 nan 8.150 nan 0.000 0.443 83 L N -0.829 120.442 121.223 0.080 0.000 2.201 83 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 83 L C 2.634 179.611 176.870 0.178 0.000 1.105 83 L CA 1.491 56.422 54.840 0.151 0.000 0.775 83 L CB -0.165 41.991 42.059 0.162 0.000 0.913 83 L HN 0.413 nan 8.230 nan 0.000 0.440 84 S N -0.323 115.423 115.700 0.076 0.000 2.383 84 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 84 S C 1.479 176.062 174.600 -0.028 0.000 1.026 84 S CA 1.574 59.790 58.200 0.026 0.000 0.981 84 S CB -0.217 62.975 63.200 -0.013 0.000 0.818 84 S HN 0.518 nan 8.310 nan 0.000 0.472 85 D N 0.572 120.937 120.400 -0.058 0.000 2.310 85 D HA -0.004 4.636 4.640 -0.000 0.000 0.212 85 D C 1.542 177.742 176.300 -0.166 0.000 0.965 85 D CA 0.320 54.227 54.000 -0.155 0.000 0.879 85 D CB -0.067 40.787 40.800 0.090 0.000 0.921 85 D HN 0.274 nan 8.370 nan 0.000 0.510 86 L N -0.542 120.636 121.223 -0.074 0.000 2.200 86 L HA 0.061 4.401 4.340 -0.000 0.000 0.200 86 L C 1.765 178.534 176.870 -0.169 0.000 1.072 86 L CA 1.609 56.389 54.840 -0.099 0.000 0.787 86 L CB -0.918 41.066 42.059 -0.124 0.000 0.957 86 L HN 0.028 nan 8.230 nan 0.000 0.459 87 H N -0.470 118.576 119.070 -0.040 0.000 2.251 87 H HA -0.150 4.405 4.556 -0.000 0.000 0.294 87 H C 2.116 177.351 175.328 -0.154 0.000 1.078 87 H CA 2.239 58.318 56.048 0.052 0.000 1.246 87 H CB -0.117 29.745 29.762 0.166 0.000 1.358 87 H HN 0.445 nan 8.280 nan 0.000 0.488 88 A N 0.532 123.159 122.820 -0.322 0.000 1.972 88 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 88 A C 1.692 178.877 177.584 -0.664 0.000 1.169 88 A CA 1.915 53.372 52.037 -0.968 0.000 0.635 88 A CB -0.341 18.229 19.000 -0.717 0.000 0.810 88 A HN 0.546 nan 8.150 nan 0.000 0.446 89 H N -1.238 117.690 119.070 -0.238 0.000 2.406 89 H HA 0.163 4.718 4.556 -0.001 0.000 0.304 89 H C 1.613 176.873 175.328 -0.114 0.000 1.042 89 H CA 1.302 57.260 56.048 -0.151 0.000 1.360 89 H CB -0.255 29.451 29.762 -0.092 0.000 1.448 89 H HN 0.324 nan 8.280 nan 0.000 0.553 90 K N 1.216 121.623 120.400 0.011 0.000 2.107 90 K HA 0.185 4.505 4.320 -0.000 0.000 0.211 90 K C 2.528 179.105 176.600 -0.038 0.000 1.024 90 K CA 0.132 56.410 56.287 -0.014 0.000 0.953 90 K CB -0.860 31.620 32.500 -0.034 0.000 0.831 90 K HN -0.005 nan 8.250 nan 0.000 0.454 91 L N 0.692 121.878 121.223 -0.061 0.000 2.010 91 L HA -0.228 4.112 4.340 -0.000 0.000 0.219 91 L C 0.384 177.291 176.870 0.062 0.000 1.077 91 L CA 1.316 56.142 54.840 -0.024 0.000 0.773 91 L CB -0.630 41.405 42.059 -0.040 0.000 0.892 91 L HN 0.352 nan 8.230 nan 0.000 0.436 92 R N -1.056 119.462 120.500 0.030 0.000 3.322 92 R HA -0.143 4.197 4.340 -0.000 0.000 0.253 92 R C -0.524 175.971 176.300 0.325 0.000 0.987 92 R CA 0.023 56.184 56.100 0.101 0.000 0.666 92 R CB -1.792 28.533 30.300 0.042 0.000 1.072 92 R HN 0.088 nan 8.270 nan 0.000 0.447 93 V N 0.750 120.858 119.914 0.322 0.000 2.614 93 V HA -0.007 4.113 4.120 -0.000 0.000 0.291 93 V C 0.804 177.083 176.094 0.307 0.000 1.049 93 V CA 0.017 62.373 62.300 0.094 0.000 1.038 93 V CB 1.367 33.067 31.823 -0.205 0.000 0.980 93 V HN 0.255 nan 8.190 nan 0.000 0.481 94 D N 7.395 127.936 120.400 0.234 0.000 2.358 94 D HA 0.202 4.842 4.640 -0.000 0.000 0.258 94 D C -1.278 175.076 176.300 0.090 0.000 1.223 94 D CA -1.164 52.982 54.000 0.242 0.000 0.886 94 D CB 1.239 42.199 40.800 0.266 0.000 1.120 94 D HN 0.342 nan 8.370 nan 0.000 0.482 95 P HA -0.201 nan 4.420 nan 0.000 0.223 95 P C 1.158 178.459 177.300 0.001 0.000 1.140 95 P CA 0.642 63.691 63.100 -0.085 0.000 0.783 95 P CB 0.182 31.672 31.700 -0.350 0.000 0.759 96 V N -0.234 119.683 119.914 0.005 0.000 2.667 96 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 96 V C 1.892 177.963 176.094 -0.039 0.000 1.065 96 V CA 2.002 64.294 62.300 -0.013 0.000 1.083 96 V CB -1.522 30.306 31.823 0.009 0.000 0.692 96 V HN 0.173 nan 8.190 nan 0.000 0.468 97 N N -0.660 118.023 118.700 -0.030 0.000 2.415 97 N HA 0.055 4.795 4.740 -0.000 0.000 0.176 97 N C 1.520 176.934 175.510 -0.160 0.000 1.042 97 N CA 0.483 53.474 53.050 -0.099 0.000 0.902 97 N CB -0.154 38.257 38.487 -0.127 0.000 0.986 97 N HN 0.328 nan 8.380 nan 0.000 0.447 98 F N 1.483 121.358 119.950 -0.126 0.000 2.134 98 F HA -0.083 4.445 4.527 0.002 0.000 0.299 98 F C 2.243 177.983 175.800 -0.100 0.000 1.097 98 F CA 1.218 59.140 58.000 -0.130 0.000 1.264 98 F CB -0.021 38.869 39.000 -0.184 0.000 1.001 98 F HN -0.127 nan 8.300 nan 0.000 0.479 99 K N 0.008 120.427 120.400 0.030 0.000 2.147 99 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 99 K C 2.020 178.609 176.600 -0.018 0.000 1.049 99 K CA 0.660 56.945 56.287 -0.004 0.000 0.936 99 K CB -0.200 32.270 32.500 -0.051 0.000 0.722 99 K HN 0.160 nan 8.250 nan 0.000 0.446 100 L N 0.239 121.404 121.223 -0.095 0.000 2.046 100 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 100 L C 2.240 179.174 176.870 0.107 0.000 1.077 100 L CA 1.315 56.101 54.840 -0.090 0.000 0.747 100 L CB -0.686 41.179 42.059 -0.323 0.000 0.896 100 L HN 0.293 nan 8.230 nan 0.000 0.432 101 L N -0.368 120.881 121.223 0.042 0.000 2.062 101 L HA -0.098 4.242 4.340 -0.000 0.000 0.202 101 L C 2.619 179.496 176.870 0.011 0.000 1.079 101 L CA 1.683 56.502 54.840 -0.035 0.000 0.755 101 L CB -0.342 41.650 42.059 -0.112 0.000 0.913 101 L HN 0.150 nan 8.230 nan 0.000 0.445 102 S N -1.500 114.221 115.700 0.035 0.000 2.453 102 S HA -0.201 4.268 4.470 -0.000 0.000 0.231 102 S C 1.957 176.603 174.600 0.077 0.000 1.005 102 S CA 0.847 59.081 58.200 0.057 0.000 0.949 102 S CB -0.987 62.249 63.200 0.060 0.000 0.774 102 S HN 0.612 nan 8.310 nan 0.000 0.510 103 H N 0.940 120.038 119.070 0.047 0.000 2.319 103 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 103 H C 1.605 176.983 175.328 0.084 0.000 1.092 103 H CA 1.901 58.002 56.048 0.089 0.000 1.302 103 H CB -0.332 29.510 29.762 0.134 0.000 1.373 103 H HN 0.437 nan 8.280 nan 0.000 0.497 104 C N 0.542 119.760 119.300 -0.137 0.000 2.419 104 C HA -0.082 4.378 4.460 -0.000 0.000 0.283 104 C C 2.794 177.700 174.990 -0.139 0.000 1.373 104 C CA 0.144 59.063 59.018 -0.166 0.000 1.781 104 C CB -0.993 26.714 27.740 -0.055 0.000 1.886 104 C HN 0.442 nan 8.230 nan 0.000 0.520 105 L N -0.681 120.502 121.223 -0.067 0.000 2.084 105 L HA 0.035 4.375 4.340 -0.000 0.000 0.202 105 L C 2.282 179.158 176.870 0.011 0.000 1.074 105 L CA 1.307 56.160 54.840 0.020 0.000 0.757 105 L CB -1.212 40.909 42.059 0.105 0.000 0.918 105 L HN 0.108 nan 8.230 nan 0.000 0.444 106 L N -0.640 120.576 121.223 -0.011 0.000 1.987 106 L HA -0.304 4.036 4.340 -0.000 0.000 0.230 106 L C 2.591 179.391 176.870 -0.118 0.000 1.089 106 L CA 1.888 56.733 54.840 0.009 0.000 0.802 106 L CB -1.139 40.902 42.059 -0.031 0.000 0.905 106 L HN 0.062 nan 8.230 nan 0.000 0.441 107 V N -0.844 118.936 119.914 -0.223 0.000 2.250 107 V HA -0.405 3.715 4.120 -0.000 0.000 0.250 107 V C 2.372 178.310 176.094 -0.260 0.000 1.060 107 V CA 2.513 64.639 62.300 -0.289 0.000 1.030 107 V CB -0.790 30.794 31.823 -0.399 0.000 0.643 107 V HN 0.612 nan 8.190 nan 0.000 0.445 108 T N -0.544 113.894 114.554 -0.193 0.000 3.055 108 T HA 0.019 4.368 4.350 -0.000 0.000 0.265 108 T C 1.612 176.111 174.700 -0.333 0.000 1.111 108 T CA 0.466 62.426 62.100 -0.233 0.000 1.118 108 T CB -0.065 68.705 68.868 -0.163 0.000 0.909 108 T HN 0.139 nan 8.240 nan 0.000 0.501 109 L N 1.235 122.297 121.223 -0.269 0.000 2.217 109 L HA 0.212 4.552 4.340 -0.000 0.000 0.211 109 L C 2.617 179.249 176.870 -0.397 0.000 1.107 109 L CA 0.794 55.482 54.840 -0.252 0.000 0.783 109 L CB -1.105 40.960 42.059 0.009 0.000 0.919 109 L HN 0.201 nan 8.230 nan 0.000 0.442 110 A N -0.397 121.993 122.820 -0.716 0.000 1.865 110 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 110 A C 2.175 179.378 177.584 -0.636 0.000 1.191 110 A CA 1.939 53.294 52.037 -1.137 0.000 0.623 110 A CB -0.784 17.788 19.000 -0.713 0.000 0.826 110 A HN 0.355 nan 8.150 nan 0.000 0.444 111 A N -3.300 119.235 122.820 -0.475 0.000 2.379 111 A HA 0.316 4.636 4.320 -0.000 0.000 0.236 111 A C 1.340 178.664 177.584 -0.434 0.000 1.272 111 A CA 0.412 52.206 52.037 -0.406 0.000 0.886 111 A CB -0.250 18.525 19.000 -0.376 0.000 0.962 111 A HN 0.568 nan 8.150 nan 0.000 0.504 112 H N -1.349 117.511 119.070 -0.351 0.000 3.535 112 H HA 0.367 4.923 4.556 -0.000 0.000 0.260 112 H C -0.374 174.842 175.328 -0.186 0.000 1.173 112 H CA 0.223 56.085 56.048 -0.311 0.000 1.168 112 H CB 0.739 30.145 29.762 -0.593 0.000 1.568 112 H HN 0.283 nan 8.280 nan 0.000 0.602 113 L N 2.473 123.664 121.223 -0.054 0.000 2.551 113 L HA 0.216 4.556 4.340 -0.000 0.000 0.248 113 L C -1.775 175.120 176.870 0.041 0.000 1.509 113 L CA -1.272 53.582 54.840 0.023 0.000 0.842 113 L CB 1.770 43.871 42.059 0.070 0.000 1.087 113 L HN -0.094 nan 8.230 nan 0.000 0.512 114 P HA -0.214 nan 4.420 nan 0.000 0.217 114 P C 0.779 178.143 177.300 0.107 0.000 1.162 114 P CA 1.487 64.593 63.100 0.010 0.000 0.901 114 P CB 0.420 32.106 31.700 -0.024 0.000 0.793 115 A N -1.412 121.472 122.820 0.107 0.000 2.992 115 A HA 0.260 4.580 4.320 -0.000 0.000 0.263 115 A C 1.070 178.714 177.584 0.099 0.000 0.928 115 A CA -0.361 51.747 52.037 0.119 0.000 1.061 115 A CB -0.076 18.968 19.000 0.072 0.000 1.173 115 A HN 0.013 nan 8.150 nan 0.000 0.482 116 E N -1.027 119.261 120.200 0.148 0.000 2.421 116 E HA 0.113 4.463 4.350 -0.000 0.000 0.209 116 E C -0.186 176.484 176.600 0.116 0.000 0.871 116 E CA -0.037 56.428 56.400 0.109 0.000 1.064 116 E CB 0.335 30.092 29.700 0.094 0.000 1.075 116 E HN 0.620 nan 8.360 nan 0.000 0.513 117 F N 3.899 123.863 119.950 0.023 0.000 2.659 117 F HA 0.111 4.638 4.527 -0.000 0.000 0.360 117 F C 0.103 175.927 175.800 0.040 0.000 1.218 117 F CA -0.143 57.873 58.000 0.027 0.000 1.317 117 F CB -0.377 38.620 39.000 -0.005 0.000 1.697 117 F HN -0.263 nan 8.300 nan 0.000 0.637 118 T N 2.461 116.781 114.554 -0.390 0.000 2.813 118 T HA 0.160 4.510 4.350 -0.000 0.000 0.297 118 T C -1.636 172.833 174.700 -0.385 0.000 1.036 118 T CA -1.332 60.599 62.100 -0.282 0.000 1.044 118 T CB 0.713 69.508 68.868 -0.122 0.000 0.993 118 T HN 0.181 nan 8.240 nan 0.000 0.535 119 P HA 0.068 nan 4.420 nan 0.000 0.225 119 P C 1.164 178.395 177.300 -0.115 0.000 1.156 119 P CA 0.604 63.622 63.100 -0.138 0.000 0.787 119 P CB -0.203 31.456 31.700 -0.069 0.000 0.802 120 A N -0.522 122.238 122.820 -0.101 0.000 2.072 120 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 120 A C 2.128 179.675 177.584 -0.061 0.000 1.156 120 A CA 0.955 52.951 52.037 -0.068 0.000 0.701 120 A CB -1.092 17.878 19.000 -0.050 0.000 0.816 120 A HN 0.061 nan 8.150 nan 0.000 0.458 121 V N -1.319 118.531 119.914 -0.107 0.000 2.426 121 V HA -0.145 3.975 4.120 -0.000 0.000 0.242 121 V C 2.287 178.351 176.094 -0.049 0.000 1.036 121 V CA 1.700 63.945 62.300 -0.092 0.000 1.044 121 V CB -1.195 30.553 31.823 -0.124 0.000 0.688 121 V HN 0.809 nan 8.190 nan 0.000 0.462 122 H N 0.734 119.647 119.070 -0.262 0.000 2.319 122 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 122 H C 2.285 177.614 175.328 0.003 0.000 1.092 122 H CA 1.468 57.464 56.048 -0.086 0.000 1.302 122 H CB 0.038 29.746 29.762 -0.090 0.000 1.373 122 H HN 0.387 nan 8.280 nan 0.000 0.497 123 A N 0.451 123.279 122.820 0.014 0.000 1.873 123 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 123 A C 2.615 180.226 177.584 0.044 0.000 1.269 123 A CA 2.527 54.552 52.037 -0.020 0.000 0.671 123 A CB -1.533 17.441 19.000 -0.043 0.000 0.842 123 A HN 0.543 nan 8.150 nan 0.000 0.460 124 S N -0.844 114.882 115.700 0.044 0.000 2.368 124 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 124 S C 1.891 176.560 174.600 0.115 0.000 1.044 124 S CA 1.668 59.905 58.200 0.062 0.000 1.062 124 S CB -0.447 62.773 63.200 0.034 0.000 0.931 124 S HN 0.449 nan 8.310 nan 0.000 0.440 125 L N 0.708 122.014 121.223 0.138 0.000 2.109 125 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 125 L C 2.308 179.317 176.870 0.232 0.000 1.086 125 L CA 1.695 56.667 54.840 0.219 0.000 0.760 125 L CB -0.698 41.488 42.059 0.212 0.000 0.910 125 L HN 0.420 nan 8.230 nan 0.000 0.437 126 D N 0.235 120.753 120.400 0.196 0.000 2.127 126 D HA -0.294 4.346 4.640 -0.000 0.000 0.190 126 D C 2.036 178.402 176.300 0.110 0.000 1.000 126 D CA 1.734 55.831 54.000 0.162 0.000 0.839 126 D CB 0.180 41.091 40.800 0.184 0.000 0.955 126 D HN -0.106 nan 8.370 nan 0.000 0.446 127 K N -0.650 119.806 120.400 0.092 0.000 2.059 127 K HA -0.143 4.177 4.320 -0.000 0.000 0.212 127 K C 1.898 178.546 176.600 0.080 0.000 1.050 127 K CA 1.248 57.572 56.287 0.063 0.000 0.927 127 K CB -0.918 31.625 32.500 0.071 0.000 0.714 127 K HN 0.292 nan 8.250 nan 0.000 0.447 128 F N 1.268 121.218 119.950 0.001 0.000 2.075 128 F HA -0.159 4.367 4.527 -0.002 0.000 0.297 128 F C 1.499 177.283 175.800 -0.027 0.000 1.113 128 F CA 1.384 59.371 58.000 -0.022 0.000 1.218 128 F CB -0.618 38.367 39.000 -0.024 0.000 0.984 128 F HN -0.068 nan 8.300 nan 0.000 0.472 129 L N 0.522 121.766 121.223 0.035 0.000 2.010 129 L HA -0.318 4.022 4.340 -0.000 0.000 0.219 129 L C 2.820 179.568 176.870 -0.204 0.000 1.077 129 L CA 1.677 56.449 54.840 -0.113 0.000 0.773 129 L CB -1.989 40.083 42.059 0.021 0.000 0.892 129 L HN 0.252 nan 8.230 nan 0.000 0.436 130 A N 0.264 122.993 122.820 -0.152 0.000 1.870 130 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 130 A C 2.523 180.000 177.584 -0.179 0.000 1.224 130 A CA 2.878 54.845 52.037 -0.116 0.000 0.650 130 A CB -1.112 17.845 19.000 -0.072 0.000 0.836 130 A HN 0.476 nan 8.150 nan 0.000 0.454 131 S N -0.683 114.887 115.700 -0.218 0.000 2.359 131 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 131 S C 1.915 176.327 174.600 -0.313 0.000 1.035 131 S CA 1.498 59.562 58.200 -0.226 0.000 1.018 131 S CB -0.763 62.336 63.200 -0.169 0.000 0.876 131 S HN 0.358 nan 8.310 nan 0.000 0.448 132 V N 1.711 121.340 119.914 -0.475 0.000 2.255 132 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 132 V C 2.355 178.238 176.094 -0.351 0.000 1.051 132 V CA 2.038 64.062 62.300 -0.459 0.000 1.018 132 V CB -0.924 30.575 31.823 -0.539 0.000 0.641 132 V HN 0.437 nan 8.190 nan 0.000 0.445 133 S N -0.714 114.803 115.700 -0.306 0.000 2.547 133 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 133 S C 1.843 176.109 174.600 -0.557 0.000 0.980 133 S CA 1.231 59.122 58.200 -0.515 0.000 0.941 133 S CB -0.282 62.840 63.200 -0.130 0.000 0.763 133 S HN 0.740 nan 8.310 nan 0.000 0.532 134 T N 1.798 116.129 114.554 -0.372 0.000 2.623 134 T HA -0.046 4.304 4.350 -0.000 0.000 0.254 134 T C 1.994 176.523 174.700 -0.286 0.000 1.075 134 T CA 1.202 63.132 62.100 -0.283 0.000 1.177 134 T CB -0.629 68.122 68.868 -0.195 0.000 0.869 134 T HN 0.154 nan 8.240 nan 0.000 0.403 135 V N 2.243 122.011 119.914 -0.243 0.000 2.215 135 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 135 V C 2.580 178.532 176.094 -0.237 0.000 1.054 135 V CA 1.607 63.793 62.300 -0.190 0.000 1.012 135 V CB -0.838 30.886 31.823 -0.165 0.000 0.639 135 V HN 0.365 nan 8.190 nan 0.000 0.448 136 L N -0.246 120.764 121.223 -0.354 0.000 2.129 136 L HA -0.191 4.148 4.340 -0.000 0.000 0.212 136 L C 2.412 179.008 176.870 -0.457 0.000 1.087 136 L CA 2.486 57.059 54.840 -0.444 0.000 0.757 136 L CB -1.464 40.243 42.059 -0.587 0.000 0.896 136 L HN 0.472 nan 8.230 nan 0.000 0.434 137 T N -0.558 113.684 114.554 -0.520 0.000 2.904 137 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 137 T C 2.038 176.652 174.700 -0.143 0.000 1.059 137 T CA 1.205 62.996 62.100 -0.516 0.000 1.137 137 T CB 0.049 68.605 68.868 -0.520 0.000 0.879 137 T HN 0.635 nan 8.240 nan 0.000 0.467 138 S N 2.320 117.969 115.700 -0.085 0.000 2.393 138 S HA -0.272 4.198 4.470 -0.000 0.000 0.234 138 S C 1.923 176.553 174.600 0.049 0.000 1.064 138 S CA 1.143 59.330 58.200 -0.022 0.000 1.088 138 S CB -0.515 62.649 63.200 -0.061 0.000 0.939 138 S HN 0.375 nan 8.310 nan 0.000 0.448 139 K N 1.431 121.868 120.400 0.062 0.000 2.144 139 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 139 K C 0.455 177.074 176.600 0.031 0.000 1.047 139 K CA 1.065 57.355 56.287 0.004 0.000 0.927 139 K CB -1.269 31.217 32.500 -0.024 0.000 0.716 139 K HN 0.650 nan 8.250 nan 0.000 0.454 140 Y N 2.000 122.259 120.300 -0.068 0.000 2.697 140 Y HA -0.000 4.549 4.550 -0.001 0.000 0.349 140 Y C 1.159 177.047 175.900 -0.020 0.000 1.120 140 Y CA -0.337 57.742 58.100 -0.036 0.000 1.468 140 Y CB 0.166 38.600 38.460 -0.042 0.000 1.182 140 Y HN -0.082 nan 8.280 nan 0.000 0.525 141 R N 0.000 120.578 120.500 0.130 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.147 56.100 0.079 0.000 0.921 141 R CB 0.000 30.339 30.300 0.065 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535