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 1jy7_1_C 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 0.000 176.107 176.094 0.022 0.000 1.182 1 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 L N 2.756 123.996 121.223 0.028 0.000 3.133 2 L HA -0.101 4.233 4.340 -0.011 0.000 0.697 2 L C 0.490 177.370 176.870 0.017 0.000 1.093 2 L CA 0.345 55.205 54.840 0.033 0.000 1.305 2 L CB -1.603 40.487 42.059 0.052 0.000 1.841 2 L HN 0.814 nan 8.230 nan 0.000 0.896 3 S N 2.213 117.919 115.700 0.011 0.000 2.612 3 S HA 0.355 4.819 4.470 -0.011 0.000 0.253 3 S C -0.601 173.999 174.600 0.001 0.000 1.346 3 S CA -0.374 57.829 58.200 0.004 0.000 0.976 3 S CB 0.778 63.978 63.200 0.001 0.000 0.949 3 S HN 0.513 nan 8.310 nan 0.000 0.584 4 P HA -0.139 nan 4.420 nan 0.000 0.214 4 P C 1.635 178.930 177.300 -0.008 0.000 1.163 4 P CA 1.988 65.086 63.100 -0.004 0.000 0.883 4 P CB -0.542 31.156 31.700 -0.003 0.000 0.788 5 A N 0.538 123.354 122.820 -0.006 0.000 1.892 5 A HA -0.255 4.059 4.320 -0.011 0.000 0.218 5 A C 2.045 179.623 177.584 -0.010 0.000 1.188 5 A CA 2.483 54.516 52.037 -0.007 0.000 0.631 5 A CB -1.594 17.402 19.000 -0.006 0.000 0.822 5 A HN 0.119 nan 8.150 nan 0.000 0.447 6 D N 0.150 120.546 120.400 -0.007 0.000 2.286 6 D HA -0.237 4.396 4.640 -0.011 0.000 0.197 6 D C 1.935 178.217 176.300 -0.029 0.000 1.015 6 D CA 2.095 56.092 54.000 -0.005 0.000 0.871 6 D CB -0.547 40.259 40.800 0.010 0.000 1.044 6 D HN 0.751 nan 8.370 nan 0.000 0.459 7 K N 0.066 120.443 120.400 -0.038 0.000 2.362 7 K HA -0.115 4.198 4.320 -0.011 0.000 0.202 7 K C 1.867 178.424 176.600 -0.071 0.000 1.045 7 K CA 1.380 57.620 56.287 -0.079 0.000 0.936 7 K CB -0.451 32.016 32.500 -0.056 0.000 0.747 7 K HN 0.067 nan 8.250 nan 0.000 0.467 8 T N 1.434 115.965 114.554 -0.039 0.000 2.770 8 T HA -0.047 4.297 4.350 -0.011 0.000 0.258 8 T C 1.396 176.085 174.700 -0.018 0.000 1.039 8 T CA 1.502 63.587 62.100 -0.025 0.000 1.143 8 T CB -0.288 68.573 68.868 -0.012 0.000 0.866 8 T HN 0.347 nan 8.240 nan 0.000 0.428 9 N N 1.167 119.858 118.700 -0.014 0.000 2.069 9 N HA -0.086 4.648 4.740 -0.011 0.000 0.191 9 N C 1.874 177.389 175.510 0.008 0.000 1.031 9 N CA 0.836 53.888 53.050 0.003 0.000 0.852 9 N CB -0.879 37.611 38.487 0.004 0.000 1.018 9 N HN 0.118 nan 8.380 nan 0.000 0.423 10 V N 1.321 121.211 119.914 -0.039 0.000 2.282 10 V HA -0.318 3.795 4.120 -0.011 0.000 0.249 10 V C 2.052 178.133 176.094 -0.023 0.000 1.057 10 V CA 1.733 63.978 62.300 -0.092 0.000 1.032 10 V CB -0.517 31.101 31.823 -0.342 0.000 0.645 10 V HN 0.359 nan 8.190 nan 0.000 0.447 11 K N 0.238 120.615 120.400 -0.039 0.000 2.009 11 K HA -0.188 4.126 4.320 -0.011 0.000 0.210 11 K C 2.380 179.030 176.600 0.083 0.000 1.049 11 K CA 1.631 57.932 56.287 0.024 0.000 0.929 11 K CB -0.613 31.882 32.500 -0.008 0.000 0.714 11 K HN 0.467 nan 8.250 nan 0.000 0.440 12 A N 1.716 124.569 122.820 0.056 0.000 1.869 12 A HA -0.248 4.066 4.320 -0.011 0.000 0.218 12 A C 2.442 180.081 177.584 0.091 0.000 1.203 12 A CA 2.416 54.490 52.037 0.061 0.000 0.638 12 A CB -1.037 17.989 19.000 0.045 0.000 0.831 12 A HN 0.399 nan 8.150 nan 0.000 0.450 13 A N -2.123 120.773 122.820 0.126 0.000 1.873 13 A HA -0.176 4.138 4.320 -0.011 0.000 0.215 13 A C 2.154 179.868 177.584 0.217 0.000 1.186 13 A CA 1.318 53.458 52.037 0.170 0.000 0.616 13 A CB -0.877 18.248 19.000 0.207 0.000 0.823 13 A HN 0.846 nan 8.150 nan 0.000 0.442 14 W N 0.725 122.051 121.300 0.042 0.000 2.465 14 W HA -0.069 4.585 4.660 -0.011 0.000 0.268 14 W C 1.915 178.456 176.519 0.037 0.000 1.242 14 W CA 0.997 58.371 57.345 0.049 0.000 1.248 14 W CB -0.072 29.387 29.460 -0.001 0.000 1.118 14 W HN 0.408 nan 8.180 nan 0.000 0.587 15 G N 0.712 109.571 108.800 0.098 0.000 2.394 15 G HA2 -0.233 3.721 3.960 -0.011 0.000 0.215 15 G HA3 -0.233 3.721 3.960 -0.011 0.000 0.215 15 G C 1.489 176.362 174.900 -0.045 0.000 1.165 15 G CA 0.444 45.550 45.100 0.009 0.000 0.784 15 G HN -0.003 nan 8.290 nan 0.000 0.535 16 K N 0.656 121.057 120.400 0.001 0.000 2.442 16 K HA -0.002 4.312 4.320 -0.011 0.000 0.199 16 K C 2.328 178.927 176.600 -0.000 0.000 1.044 16 K CA 0.388 56.684 56.287 0.016 0.000 0.941 16 K CB -0.176 32.360 32.500 0.060 0.000 0.759 16 K HN 0.350 nan 8.250 nan 0.000 0.472 17 V N -0.226 119.614 119.914 -0.123 0.000 2.278 17 V HA -0.016 4.098 4.120 -0.011 0.000 0.238 17 V C 1.902 177.848 176.094 -0.247 0.000 1.039 17 V CA 1.617 63.788 62.300 -0.214 0.000 1.017 17 V CB -1.086 30.380 31.823 -0.595 0.000 0.657 17 V HN 0.510 nan 8.190 nan 0.000 0.462 18 G N 0.531 109.132 108.800 -0.331 0.000 2.675 18 G HA2 -0.359 3.595 3.960 -0.011 0.000 0.312 18 G HA3 -0.359 3.595 3.960 -0.011 0.000 0.312 18 G C 1.208 175.909 174.900 -0.332 0.000 1.186 18 G CA 0.940 45.871 45.100 -0.281 0.000 0.965 18 G HN 1.220 nan 8.290 nan 0.000 0.548 19 A N -0.885 121.687 122.820 -0.414 0.000 2.119 19 A HA 0.222 4.536 4.320 -0.011 0.000 0.216 19 A C 1.853 179.130 177.584 -0.512 0.000 1.152 19 A CA 1.873 53.654 52.037 -0.427 0.000 0.708 19 A CB -0.498 18.238 19.000 -0.441 0.000 0.805 19 A HN 0.741 nan 8.150 nan 0.000 0.460 20 H N -0.277 118.503 119.070 -0.483 0.000 2.502 20 H HA 0.090 4.640 4.556 -0.010 0.000 0.283 20 H C 2.486 177.276 175.328 -0.896 0.000 1.015 20 H CA 0.873 56.427 56.048 -0.823 0.000 1.298 20 H CB -0.472 28.521 29.762 -1.282 0.000 1.411 20 H HN 0.521 nan 8.280 nan 0.000 0.556 21 A N 1.207 123.697 122.820 -0.550 0.000 1.915 21 A HA -0.245 4.069 4.320 -0.011 0.000 0.220 21 A C 2.843 180.343 177.584 -0.140 0.000 1.198 21 A CA 2.121 53.936 52.037 -0.369 0.000 0.647 21 A CB -1.331 17.485 19.000 -0.306 0.000 0.825 21 A HN 0.491 nan 8.150 nan 0.000 0.456 22 G N -0.818 107.903 108.800 -0.133 0.000 2.421 22 G HA2 -0.188 3.766 3.960 -0.011 0.000 0.216 22 G HA3 -0.188 3.766 3.960 -0.011 0.000 0.216 22 G C 1.408 176.303 174.900 -0.007 0.000 1.171 22 G CA 1.011 46.089 45.100 -0.037 0.000 0.775 22 G HN 0.701 nan 8.290 nan 0.000 0.543 23 E N -0.196 119.964 120.200 -0.066 0.000 2.031 23 E HA -0.146 4.197 4.350 -0.011 0.000 0.193 23 E C 2.221 178.922 176.600 0.169 0.000 0.994 23 E CA 1.094 57.503 56.400 0.016 0.000 0.800 23 E CB -0.401 29.282 29.700 -0.028 0.000 0.752 23 E HN 0.689 nan 8.360 nan 0.000 0.447 24 Y N 0.761 121.044 120.300 -0.030 0.000 2.207 24 Y HA -0.197 4.347 4.550 -0.010 0.000 0.287 24 Y C 2.730 178.666 175.900 0.060 0.000 1.156 24 Y CA 0.155 58.258 58.100 0.005 0.000 1.182 24 Y CB -0.436 38.019 38.460 -0.008 0.000 0.979 24 Y HN 0.171 nan 8.280 nan 0.000 0.521 25 G N 0.325 109.270 108.800 0.243 0.000 2.480 25 G HA2 -0.313 3.640 3.960 -0.011 0.000 0.216 25 G HA3 -0.313 3.640 3.960 -0.011 0.000 0.216 25 G C 1.868 176.859 174.900 0.151 0.000 1.200 25 G CA 1.187 46.408 45.100 0.202 0.000 0.782 25 G HN 0.452 nan 8.290 nan 0.000 0.554 26 A N 0.538 123.434 122.820 0.127 0.000 1.908 26 A HA -0.064 4.249 4.320 -0.011 0.000 0.218 26 A C 2.161 179.789 177.584 0.074 0.000 1.181 26 A CA 2.143 54.239 52.037 0.098 0.000 0.627 26 A CB -0.533 18.506 19.000 0.064 0.000 0.818 26 A HN 0.526 nan 8.150 nan 0.000 0.445 27 E N -0.123 120.130 120.200 0.088 0.000 2.038 27 E HA -0.178 4.166 4.350 -0.011 0.000 0.195 27 E C 2.193 178.817 176.600 0.040 0.000 1.000 27 E CA 1.263 57.706 56.400 0.071 0.000 0.803 27 E CB -0.315 29.453 29.700 0.114 0.000 0.750 27 E HN 0.539 nan 8.360 nan 0.000 0.448 28 A N 1.187 124.036 122.820 0.049 0.000 1.873 28 A HA -0.234 4.080 4.320 -0.011 0.000 0.218 28 A C 2.269 179.820 177.584 -0.055 0.000 1.193 28 A CA 1.730 53.769 52.037 0.003 0.000 0.629 28 A CB -1.014 18.011 19.000 0.041 0.000 0.826 28 A HN 0.361 nan 8.150 nan 0.000 0.447 29 L N -0.973 120.223 121.223 -0.045 0.000 2.013 29 L HA -0.292 4.041 4.340 -0.011 0.000 0.212 29 L C 2.755 179.536 176.870 -0.148 0.000 1.073 29 L CA 2.200 56.940 54.840 -0.166 0.000 0.753 29 L CB -0.541 41.534 42.059 0.027 0.000 0.890 29 L HN 0.678 nan 8.230 nan 0.000 0.432 30 E N 0.164 120.399 120.200 0.060 0.000 2.058 30 E HA -0.261 4.083 4.350 -0.011 0.000 0.194 30 E C 2.328 178.969 176.600 0.069 0.000 0.997 30 E CA 1.302 57.786 56.400 0.140 0.000 0.801 30 E CB 0.020 29.759 29.700 0.065 0.000 0.746 30 E HN 0.314 nan 8.360 nan 0.000 0.450 31 R N -0.048 120.455 120.500 0.004 0.000 2.117 31 R HA -0.185 4.149 4.340 -0.011 0.000 0.243 31 R C 2.541 178.834 176.300 -0.012 0.000 1.143 31 R CA 1.890 57.982 56.100 -0.014 0.000 0.968 31 R CB -0.373 29.902 30.300 -0.042 0.000 0.863 31 R HN 0.387 nan 8.270 nan 0.000 0.444 32 M N -0.003 119.554 119.600 -0.071 0.000 2.066 32 M HA -0.172 4.301 4.480 -0.011 0.000 0.259 32 M C 1.554 177.844 176.300 -0.017 0.000 1.074 32 M CA 1.833 57.109 55.300 -0.040 0.000 1.114 32 M CB -0.142 32.267 32.600 -0.318 0.000 1.306 32 M HN -0.002 nan 8.290 nan 0.000 0.411 33 F N 0.834 120.810 119.950 0.044 0.000 2.147 33 F HA -0.275 4.244 4.527 -0.013 0.000 0.301 33 F C 2.207 178.020 175.800 0.020 0.000 1.084 33 F CA 1.476 59.491 58.000 0.025 0.000 1.268 33 F CB -1.108 37.872 39.000 -0.034 0.000 1.009 33 F HN 0.199 nan 8.300 nan 0.000 0.486 34 L N -1.247 120.072 121.223 0.160 0.000 2.044 34 L HA -0.186 4.147 4.340 -0.011 0.000 0.205 34 L C 2.473 179.309 176.870 -0.056 0.000 1.075 34 L CA 1.443 56.316 54.840 0.056 0.000 0.747 34 L CB -0.647 41.436 42.059 0.039 0.000 0.903 34 L HN 0.070 nan 8.230 nan 0.000 0.435 35 S N -0.699 114.901 115.700 -0.167 0.000 2.371 35 S HA -0.013 4.451 4.470 -0.011 0.000 0.224 35 S C 0.428 174.601 174.600 -0.712 0.000 1.029 35 S CA 0.878 58.778 58.200 -0.500 0.000 0.978 35 S CB -0.055 62.702 63.200 -0.737 0.000 0.833 35 S HN 0.197 nan 8.310 nan 0.000 0.466 36 F N 0.965 120.935 119.950 0.034 0.000 2.371 36 F HA 0.413 4.935 4.527 -0.007 0.000 0.343 36 F C -2.209 173.636 175.800 0.073 0.000 1.150 36 F CA -2.446 55.579 58.000 0.041 0.000 1.220 36 F CB 0.780 39.792 39.000 0.021 0.000 1.475 36 F HN -0.034 nan 8.300 nan 0.000 0.521 37 P HA -0.248 nan 4.420 nan 0.000 0.217 37 P C 2.104 179.520 177.300 0.193 0.000 1.151 37 P CA 1.807 65.004 63.100 0.161 0.000 0.849 37 P CB 0.168 31.925 31.700 0.095 0.000 0.787 38 T N -1.263 113.404 114.554 0.188 0.000 2.778 38 T HA -0.192 4.151 4.350 -0.011 0.000 0.269 38 T C 1.667 176.512 174.700 0.242 0.000 1.050 38 T CA 2.354 64.562 62.100 0.181 0.000 1.137 38 T CB -1.214 67.751 68.868 0.162 0.000 0.860 38 T HN 0.267 nan 8.240 nan 0.000 0.468 39 T N -0.510 114.212 114.554 0.281 0.000 2.962 39 T HA 0.023 4.366 4.350 -0.011 0.000 0.270 39 T C 1.785 176.805 174.700 0.533 0.000 1.088 39 T CA 0.779 63.086 62.100 0.346 0.000 1.127 39 T CB -0.352 68.626 68.868 0.183 0.000 0.883 39 T HN 0.492 nan 8.240 nan 0.000 0.493 40 K N 0.843 121.517 120.400 0.457 0.000 2.362 40 K HA -0.024 4.290 4.320 -0.011 0.000 0.200 40 K C 2.195 178.965 176.600 0.283 0.000 1.046 40 K CA 1.142 57.657 56.287 0.380 0.000 0.952 40 K CB -0.461 32.145 32.500 0.177 0.000 0.753 40 K HN 0.361 nan 8.250 nan 0.000 0.466 41 T N 0.661 115.354 114.554 0.231 0.000 2.849 41 T HA -0.139 4.204 4.350 -0.011 0.000 0.270 41 T C 1.252 175.911 174.700 -0.067 0.000 1.066 41 T CA 1.224 63.350 62.100 0.043 0.000 1.130 41 T CB -0.215 68.615 68.868 -0.063 0.000 0.864 41 T HN 0.294 nan 8.240 nan 0.000 0.481 42 Y N -0.615 119.691 120.300 0.009 0.000 2.519 42 Y HA 0.210 4.753 4.550 -0.011 0.000 0.287 42 Y C 0.385 175.961 175.900 -0.542 0.000 1.128 42 Y CA 0.066 58.011 58.100 -0.258 0.000 1.282 42 Y CB 0.086 38.322 38.460 -0.373 0.000 1.027 42 Y HN 0.156 nan 8.280 nan 0.000 0.551 43 F N 0.703 120.614 119.950 -0.065 0.000 2.471 43 F HA 0.323 4.845 4.527 -0.009 0.000 0.318 43 F C -1.710 173.903 175.800 -0.311 0.000 1.308 43 F CA -2.922 54.825 58.000 -0.421 0.000 1.162 43 F CB 0.341 38.834 39.000 -0.845 0.000 1.383 43 F HN -0.127 nan 8.300 nan 0.000 0.552 44 P HA -0.239 nan 4.420 nan 0.000 0.213 44 P C 1.641 179.019 177.300 0.129 0.000 1.170 44 P CA 2.007 65.168 63.100 0.102 0.000 0.893 44 P CB -0.137 31.639 31.700 0.127 0.000 0.784 45 H N -1.055 118.087 119.070 0.120 0.000 2.489 45 H HA -0.000 4.550 4.556 -0.010 0.000 0.295 45 H C 1.034 176.536 175.328 0.289 0.000 1.082 45 H CA 0.104 56.259 56.048 0.178 0.000 1.295 45 H CB -1.891 27.985 29.762 0.190 0.000 1.380 45 H HN 0.159 nan 8.280 nan 0.000 0.548 46 F N 1.996 121.676 119.950 -0.450 0.000 2.545 46 F HA -0.016 4.504 4.527 -0.012 0.000 0.348 46 F C 0.977 176.668 175.800 -0.182 0.000 1.163 46 F CA -0.416 57.397 58.000 -0.311 0.000 1.331 46 F CB 0.532 39.315 39.000 -0.361 0.000 1.138 46 F HN 0.116 nan 8.300 nan 0.000 0.602 47 D N 3.467 123.824 120.400 -0.072 0.000 2.329 47 D HA 0.174 4.807 4.640 -0.011 0.000 0.232 47 D C -0.172 176.060 176.300 -0.113 0.000 1.088 47 D CA -0.357 53.589 54.000 -0.089 0.000 0.835 47 D CB 0.971 41.699 40.800 -0.121 0.000 1.078 47 D HN 0.205 nan 8.370 nan 0.000 0.495 48 L N 3.072 124.233 121.223 -0.105 0.000 2.741 48 L HA 0.130 4.464 4.340 -0.011 0.000 0.237 48 L C 1.166 177.988 176.870 -0.081 0.000 1.178 48 L CA -0.040 54.708 54.840 -0.153 0.000 0.973 48 L CB -1.510 40.396 42.059 -0.254 0.000 1.255 48 L HN 0.418 nan 8.230 nan 0.000 0.498 49 S N -1.583 114.089 115.700 -0.047 0.000 2.658 49 S HA -0.095 4.368 4.470 -0.011 0.000 0.249 49 S C 1.437 176.052 174.600 0.025 0.000 1.363 49 S CA 0.396 58.599 58.200 0.004 0.000 0.964 49 S CB 0.504 63.710 63.200 0.011 0.000 0.973 49 S HN 0.450 nan 8.310 nan 0.000 0.588 50 H N 0.000 119.065 119.070 -0.009 0.000 2.333 50 H HA 0.144 4.696 4.556 -0.007 0.000 0.302 50 H C 2.141 177.472 175.328 0.004 0.000 1.075 50 H CA 2.067 58.117 56.048 0.004 0.000 1.348 50 H CB -0.896 28.870 29.762 0.006 0.000 1.393 50 H HN 0.685 nan 8.280 nan 0.000 0.509 51 G N -0.667 108.159 108.800 0.043 0.000 2.453 51 G HA2 -0.147 3.806 3.960 -0.011 0.000 0.215 51 G HA3 -0.147 3.806 3.960 -0.011 0.000 0.215 51 G C 0.426 175.294 174.900 -0.055 0.000 1.147 51 G CA 0.416 45.511 45.100 -0.009 0.000 0.802 51 G HN 0.479 nan 8.290 nan 0.000 0.535 52 S N 0.422 116.088 115.700 -0.057 0.000 4.620 52 S HA -0.041 4.423 4.470 -0.011 0.000 0.552 52 S C 1.727 176.270 174.600 -0.095 0.000 0.994 52 S CA 0.570 58.717 58.200 -0.088 0.000 0.991 52 S CB -0.026 63.105 63.200 -0.115 0.000 1.522 52 S HN 0.860 nan 8.310 nan 0.000 0.402 53 A N 4.877 127.641 122.820 -0.094 0.000 2.014 53 A HA -0.067 4.246 4.320 -0.011 0.000 0.218 53 A C 2.070 179.585 177.584 -0.114 0.000 1.163 53 A CA 1.473 53.462 52.037 -0.081 0.000 0.652 53 A CB -0.353 18.608 19.000 -0.064 0.000 0.808 53 A HN 0.925 nan 8.150 nan 0.000 0.449 54 Q N -0.558 119.108 119.800 -0.224 0.000 2.084 54 Q HA -0.114 4.219 4.340 -0.011 0.000 0.202 54 Q C 2.094 177.949 176.000 -0.241 0.000 0.978 54 Q CA 1.730 57.294 55.803 -0.399 0.000 0.844 54 Q CB -0.209 27.965 28.738 -0.939 0.000 0.898 54 Q HN 0.517 nan 8.270 nan 0.000 0.426 55 V N 0.596 120.413 119.914 -0.163 0.000 2.323 55 V HA -0.215 3.898 4.120 -0.011 0.000 0.244 55 V C 2.128 178.265 176.094 0.071 0.000 1.041 55 V CA 1.691 64.011 62.300 0.033 0.000 1.025 55 V CB -0.386 31.437 31.823 0.000 0.000 0.656 55 V HN 0.199 nan 8.190 nan 0.000 0.451 56 K N 1.053 121.455 120.400 0.004 0.000 2.063 56 K HA -0.117 4.196 4.320 -0.011 0.000 0.208 56 K C 2.002 178.626 176.600 0.041 0.000 1.048 56 K CA 1.775 58.069 56.287 0.012 0.000 0.928 56 K CB -0.918 31.570 32.500 -0.020 0.000 0.713 56 K HN 0.437 nan 8.250 nan 0.000 0.442 57 G N -1.092 107.730 108.800 0.037 0.000 2.396 57 G HA2 -0.226 3.727 3.960 -0.011 0.000 0.214 57 G HA3 -0.226 3.727 3.960 -0.011 0.000 0.214 57 G C 1.501 176.467 174.900 0.111 0.000 1.166 57 G CA 0.564 45.694 45.100 0.051 0.000 0.793 57 G HN 0.397 nan 8.290 nan 0.000 0.533 58 H N 1.293 120.425 119.070 0.104 0.000 2.524 58 H HA -0.004 4.546 4.556 -0.011 0.000 0.282 58 H C 2.611 178.042 175.328 0.172 0.000 1.016 58 H CA 1.181 57.350 56.048 0.203 0.000 1.270 58 H CB -0.231 29.754 29.762 0.372 0.000 1.394 58 H HN 0.312 nan 8.280 nan 0.000 0.568 59 G N 0.496 109.452 108.800 0.260 0.000 2.422 59 G HA2 -0.237 3.716 3.960 -0.011 0.000 0.218 59 G HA3 -0.237 3.716 3.960 -0.011 0.000 0.218 59 G C 1.853 176.843 174.900 0.149 0.000 1.140 59 G CA 0.552 45.771 45.100 0.199 0.000 0.775 59 G HN 0.343 nan 8.290 nan 0.000 0.545 60 K N 0.476 120.937 120.400 0.101 0.000 2.076 60 K HA 0.032 4.345 4.320 -0.011 0.000 0.204 60 K C 2.413 179.055 176.600 0.070 0.000 1.051 60 K CA 0.799 57.130 56.287 0.072 0.000 0.949 60 K CB -0.157 32.365 32.500 0.038 0.000 0.726 60 K HN 0.144 nan 8.250 nan 0.000 0.443 61 K N 0.316 120.732 120.400 0.028 0.000 2.074 61 K HA -0.149 4.165 4.320 -0.011 0.000 0.209 61 K C 1.952 178.581 176.600 0.047 0.000 1.048 61 K CA 1.739 58.015 56.287 -0.018 0.000 0.926 61 K CB -0.075 32.301 32.500 -0.206 0.000 0.713 61 K HN 0.018 nan 8.250 nan 0.000 0.444 62 V N 0.877 120.853 119.914 0.103 0.000 2.453 62 V HA -0.189 3.924 4.120 -0.011 0.000 0.247 62 V C 2.288 178.493 176.094 0.186 0.000 1.048 62 V CA 1.746 64.146 62.300 0.166 0.000 1.049 62 V CB -0.549 31.408 31.823 0.223 0.000 0.672 62 V HN 0.343 nan 8.190 nan 0.000 0.457 63 A N 0.283 123.227 122.820 0.208 0.000 1.865 63 A HA -0.283 4.031 4.320 -0.011 0.000 0.217 63 A C 2.040 179.802 177.584 0.297 0.000 1.191 63 A CA 2.151 54.363 52.037 0.292 0.000 0.623 63 A CB -0.753 18.375 19.000 0.214 0.000 0.826 63 A HN 0.530 nan 8.150 nan 0.000 0.444 64 D N 0.053 120.567 120.400 0.190 0.000 2.133 64 D HA -0.132 4.502 4.640 -0.011 0.000 0.195 64 D C 2.234 178.631 176.300 0.161 0.000 0.997 64 D CA 1.581 55.678 54.000 0.162 0.000 0.840 64 D CB -0.444 40.417 40.800 0.102 0.000 0.947 64 D HN 0.453 nan 8.370 nan 0.000 0.452 65 A N 0.972 123.876 122.820 0.141 0.000 1.883 65 A HA -0.150 4.163 4.320 -0.011 0.000 0.217 65 A C 2.460 180.107 177.584 0.106 0.000 1.186 65 A CA 1.007 53.115 52.037 0.117 0.000 0.624 65 A CB -0.824 18.241 19.000 0.107 0.000 0.822 65 A HN 0.202 nan 8.150 nan 0.000 0.444 66 L N -0.925 120.365 121.223 0.110 0.000 2.083 66 L HA -0.159 4.175 4.340 -0.011 0.000 0.209 66 L C 2.797 179.652 176.870 -0.025 0.000 1.083 66 L CA 1.685 56.525 54.840 0.001 0.000 0.752 66 L CB -0.962 41.026 42.059 -0.118 0.000 0.899 66 L HN 0.340 nan 8.230 nan 0.000 0.433 67 T N -0.432 114.243 114.554 0.202 0.000 2.652 67 T HA -0.212 4.131 4.350 -0.011 0.000 0.267 67 T C 1.833 176.598 174.700 0.108 0.000 1.039 67 T CA 1.720 64.005 62.100 0.308 0.000 1.153 67 T CB -0.372 68.727 68.868 0.386 0.000 0.863 67 T HN 0.369 nan 8.240 nan 0.000 0.428 68 N N 1.594 120.354 118.700 0.100 0.000 2.104 68 N HA -0.122 4.612 4.740 -0.011 0.000 0.190 68 N C 2.029 177.570 175.510 0.052 0.000 1.024 68 N CA 1.721 54.810 53.050 0.065 0.000 0.853 68 N CB -0.318 38.250 38.487 0.135 0.000 1.008 68 N HN 0.392 nan 8.380 nan 0.000 0.424 69 A N 0.537 123.411 122.820 0.090 0.000 2.015 69 A HA 0.006 4.320 4.320 -0.011 0.000 0.219 69 A C 2.519 180.160 177.584 0.095 0.000 1.163 69 A CA 1.038 53.152 52.037 0.128 0.000 0.646 69 A CB -0.482 18.603 19.000 0.142 0.000 0.806 69 A HN 0.206 nan 8.150 nan 0.000 0.448 70 V N -0.348 119.547 119.914 -0.032 0.000 2.453 70 V HA -0.185 3.928 4.120 -0.011 0.000 0.247 70 V C 2.965 178.973 176.094 -0.145 0.000 1.048 70 V CA 1.672 63.840 62.300 -0.219 0.000 1.049 70 V CB -1.063 30.574 31.823 -0.311 0.000 0.672 70 V HN 0.609 nan 8.190 nan 0.000 0.457 71 A N -0.378 122.354 122.820 -0.146 0.000 1.832 71 A HA -0.181 4.132 4.320 -0.011 0.000 0.214 71 A C 1.738 179.163 177.584 -0.266 0.000 1.200 71 A CA 1.382 53.263 52.037 -0.259 0.000 0.610 71 A CB -0.686 18.042 19.000 -0.452 0.000 0.842 71 A HN 0.652 nan 8.150 nan 0.000 0.444 72 H N 0.030 119.114 119.070 0.024 0.000 2.770 72 H HA 0.179 4.729 4.556 -0.011 0.000 0.315 72 H C 1.627 176.972 175.328 0.027 0.000 1.127 72 H CA 0.442 56.504 56.048 0.023 0.000 1.155 72 H CB -0.551 29.227 29.762 0.026 0.000 1.397 72 H HN 0.257 nan 8.280 nan 0.000 0.538 73 V N 1.072 121.028 119.914 0.070 0.000 2.250 73 V HA -0.282 3.832 4.120 -0.011 0.000 0.250 73 V C 1.309 177.446 176.094 0.072 0.000 1.060 73 V CA 2.165 64.505 62.300 0.066 0.000 1.030 73 V CB 0.015 31.833 31.823 -0.008 0.000 0.643 73 V HN 0.347 nan 8.190 nan 0.000 0.445 74 D N 0.159 120.593 120.400 0.057 0.000 2.379 74 D HA 0.057 4.690 4.640 -0.011 0.000 0.243 74 D C 0.190 176.519 176.300 0.050 0.000 1.088 74 D CA 1.089 55.117 54.000 0.047 0.000 0.925 74 D CB -0.195 40.627 40.800 0.037 0.000 0.888 74 D HN 0.687 nan 8.370 nan 0.000 0.529 75 D N -0.606 119.835 120.400 0.067 0.000 2.668 75 D HA 0.081 4.715 4.640 -0.011 0.000 0.234 75 D C 0.570 176.905 176.300 0.059 0.000 1.349 75 D CA -0.167 53.863 54.000 0.049 0.000 0.889 75 D CB 0.002 40.822 40.800 0.034 0.000 1.520 75 D HN -0.193 nan 8.370 nan 0.000 0.521 76 M N 1.449 121.078 119.600 0.048 0.000 2.552 76 M HA 0.154 4.627 4.480 -0.011 0.000 0.264 76 M C -0.924 175.382 176.300 0.010 0.000 1.159 76 M CA 0.267 55.593 55.300 0.044 0.000 1.176 76 M CB -0.454 32.170 32.600 0.041 0.000 1.327 76 M HN 0.198 nan 8.290 nan 0.000 0.481 77 P HA -0.106 nan 4.420 nan 0.000 0.226 77 P C 0.076 177.366 177.300 -0.017 0.000 1.146 77 P CA 1.482 64.571 63.100 -0.018 0.000 0.773 77 P CB -0.168 31.520 31.700 -0.021 0.000 0.772 78 N N 0.202 118.893 118.700 -0.014 0.000 2.508 78 N HA 0.089 4.823 4.740 -0.011 0.000 0.186 78 N C 1.952 177.444 175.510 -0.029 0.000 1.034 78 N CA 1.009 54.044 53.050 -0.025 0.000 0.885 78 N CB -1.027 37.438 38.487 -0.037 0.000 1.135 78 N HN -0.029 nan 8.380 nan 0.000 0.435 79 A N 0.386 123.191 122.820 -0.025 0.000 2.015 79 A HA 0.040 4.353 4.320 -0.011 0.000 0.219 79 A C 1.644 179.243 177.584 0.024 0.000 1.163 79 A CA 1.043 53.072 52.037 -0.013 0.000 0.646 79 A CB -0.457 18.569 19.000 0.043 0.000 0.806 79 A HN 0.229 nan 8.150 nan 0.000 0.448 80 L N -0.371 120.864 121.223 0.019 0.000 2.638 80 L HA 0.023 4.356 4.340 -0.011 0.000 0.232 80 L C 2.335 179.215 176.870 0.017 0.000 1.099 80 L CA 0.730 55.583 54.840 0.022 0.000 0.883 80 L CB -0.097 41.965 42.059 0.005 0.000 1.136 80 L HN 0.432 nan 8.230 nan 0.000 0.492 81 S N 0.931 116.633 115.700 0.003 0.000 2.461 81 S HA -0.245 4.219 4.470 -0.011 0.000 0.246 81 S C 1.974 176.583 174.600 0.016 0.000 1.007 81 S CA 1.160 59.360 58.200 0.000 0.000 0.976 81 S CB -0.319 62.876 63.200 -0.008 0.000 0.763 81 S HN 0.413 nan 8.310 nan 0.000 0.508 82 A N 1.619 124.456 122.820 0.028 0.000 1.930 82 A HA 0.337 4.651 4.320 -0.011 0.000 0.215 82 A C 2.231 179.854 177.584 0.066 0.000 1.176 82 A CA 0.890 52.950 52.037 0.038 0.000 0.632 82 A CB -0.541 18.482 19.000 0.037 0.000 0.819 82 A HN 0.530 nan 8.150 nan 0.000 0.445 83 L N -0.318 120.964 121.223 0.098 0.000 2.179 83 L HA -0.089 4.245 4.340 -0.011 0.000 0.208 83 L C 2.725 179.727 176.870 0.220 0.000 1.096 83 L CA 0.993 55.952 54.840 0.199 0.000 0.779 83 L CB -0.388 41.800 42.059 0.215 0.000 0.922 83 L HN 0.297 nan 8.230 nan 0.000 0.443 84 S N -0.004 115.753 115.700 0.095 0.000 2.353 84 S HA -0.217 4.246 4.470 -0.011 0.000 0.222 84 S C 1.559 176.185 174.600 0.043 0.000 1.035 84 S CA 1.563 59.784 58.200 0.035 0.000 1.025 84 S CB -0.352 62.830 63.200 -0.030 0.000 0.902 84 S HN 0.460 nan 8.310 nan 0.000 0.440 85 D N 1.064 121.490 120.400 0.043 0.000 2.133 85 D HA -0.112 4.521 4.640 -0.011 0.000 0.195 85 D C 1.972 178.309 176.300 0.061 0.000 0.997 85 D CA 0.941 54.973 54.000 0.054 0.000 0.840 85 D CB -0.346 40.474 40.800 0.033 0.000 0.947 85 D HN 0.214 nan 8.370 nan 0.000 0.452 86 L N 0.694 121.950 121.223 0.055 0.000 1.988 86 L HA -0.161 4.172 4.340 -0.011 0.000 0.207 86 L C 2.132 179.003 176.870 0.001 0.000 1.071 86 L CA 1.970 56.812 54.840 0.003 0.000 0.744 86 L CB -0.829 41.208 42.059 -0.037 0.000 0.893 86 L HN -0.006 nan 8.230 nan 0.000 0.433 87 H N -0.861 118.262 119.070 0.089 0.000 2.389 87 H HA 0.088 4.637 4.556 -0.011 0.000 0.299 87 H C 2.009 177.424 175.328 0.146 0.000 1.081 87 H CA 1.491 57.627 56.048 0.148 0.000 1.345 87 H CB -0.164 29.747 29.762 0.248 0.000 1.393 87 H HN 0.525 nan 8.280 nan 0.000 0.520 88 A N -0.576 122.317 122.820 0.122 0.000 1.862 88 A HA -0.091 4.223 4.320 -0.011 0.000 0.211 88 A C 1.960 179.534 177.584 -0.016 0.000 1.220 88 A CA 1.308 53.251 52.037 -0.157 0.000 0.616 88 A CB -0.641 18.048 19.000 -0.518 0.000 0.878 88 A HN 0.551 nan 8.150 nan 0.000 0.453 89 H N -1.248 117.777 119.070 -0.075 0.000 2.415 89 H HA 0.103 4.652 4.556 -0.011 0.000 0.297 89 H C 2.152 177.489 175.328 0.016 0.000 1.048 89 H CA 1.181 57.215 56.048 -0.023 0.000 1.365 89 H CB 0.175 29.914 29.762 -0.038 0.000 1.421 89 H HN 0.436 nan 8.280 nan 0.000 0.533 90 K N 0.359 120.834 120.400 0.125 0.000 2.078 90 K HA -0.003 4.311 4.320 -0.011 0.000 0.203 90 K C 1.850 178.489 176.600 0.064 0.000 1.043 90 K CA 0.680 56.989 56.287 0.037 0.000 0.960 90 K CB 0.244 32.731 32.500 -0.022 0.000 0.761 90 K HN 0.246 nan 8.250 nan 0.000 0.448 91 L N 0.381 121.650 121.223 0.077 0.000 2.307 91 L HA 0.145 4.479 4.340 -0.011 0.000 0.211 91 L C 0.236 177.227 176.870 0.201 0.000 1.099 91 L CA 0.089 54.989 54.840 0.101 0.000 0.816 91 L CB -0.153 41.943 42.059 0.062 0.000 0.952 91 L HN 0.195 nan 8.230 nan 0.000 0.455 92 R N 0.483 121.140 120.500 0.262 0.000 3.079 92 R HA -0.125 4.209 4.340 -0.011 0.000 0.254 92 R C -0.824 175.722 176.300 0.409 0.000 0.900 92 R CA -0.199 56.120 56.100 0.365 0.000 0.641 92 R CB -1.770 28.685 30.300 0.258 0.000 1.307 92 R HN 0.043 nan 8.270 nan 0.000 0.477 93 V N 1.480 121.680 119.914 0.476 0.000 2.498 93 V HA 0.044 4.158 4.120 -0.011 0.000 0.279 93 V C 0.968 177.242 176.094 0.300 0.000 1.048 93 V CA -0.374 62.146 62.300 0.366 0.000 0.967 93 V CB 1.473 33.377 31.823 0.135 0.000 0.988 93 V HN 0.263 nan 8.190 nan 0.000 0.473 94 D N 6.806 127.327 120.400 0.203 0.000 2.412 94 D HA 0.072 4.706 4.640 -0.011 0.000 0.257 94 D C -1.401 174.972 176.300 0.122 0.000 1.217 94 D CA -1.440 52.613 54.000 0.088 0.000 0.897 94 D CB 1.797 42.658 40.800 0.101 0.000 1.132 94 D HN 0.266 nan 8.370 nan 0.000 0.493 95 P HA -0.236 nan 4.420 nan 0.000 0.218 95 P C 1.572 178.996 177.300 0.206 0.000 1.152 95 P CA 0.684 63.903 63.100 0.200 0.000 0.857 95 P CB 0.182 31.873 31.700 -0.014 0.000 0.787 96 V N -0.319 119.636 119.914 0.068 0.000 2.469 96 V HA -0.323 3.791 4.120 -0.011 0.000 0.251 96 V C 1.677 177.754 176.094 -0.028 0.000 1.064 96 V CA 2.366 64.674 62.300 0.014 0.000 1.066 96 V CB -1.331 30.483 31.823 -0.014 0.000 0.667 96 V HN 0.133 nan 8.190 nan 0.000 0.461 97 N N -0.469 118.194 118.700 -0.062 0.000 2.166 97 N HA -0.125 4.608 4.740 -0.011 0.000 0.186 97 N C 1.652 177.011 175.510 -0.253 0.000 1.019 97 N CA 1.666 54.584 53.050 -0.219 0.000 0.856 97 N CB -0.341 37.925 38.487 -0.369 0.000 0.993 97 N HN 0.563 nan 8.380 nan 0.000 0.426 98 F N 1.574 121.447 119.950 -0.128 0.000 2.202 98 F HA -0.110 4.411 4.527 -0.010 0.000 0.301 98 F C 2.119 177.846 175.800 -0.122 0.000 1.082 98 F CA 1.032 58.960 58.000 -0.121 0.000 1.313 98 F CB -0.100 38.839 39.000 -0.101 0.000 1.024 98 F HN -0.037 nan 8.300 nan 0.000 0.495 99 K N 0.199 120.623 120.400 0.041 0.000 2.097 99 K HA -0.106 4.208 4.320 -0.011 0.000 0.205 99 K C 1.929 178.466 176.600 -0.106 0.000 1.050 99 K CA 1.180 57.449 56.287 -0.030 0.000 0.938 99 K CB -0.376 32.092 32.500 -0.054 0.000 0.718 99 K HN 0.305 nan 8.250 nan 0.000 0.442 100 L N 0.579 121.664 121.223 -0.230 0.000 2.217 100 L HA -0.128 4.206 4.340 -0.011 0.000 0.211 100 L C 2.267 179.011 176.870 -0.210 0.000 1.107 100 L CA 0.354 54.955 54.840 -0.398 0.000 0.783 100 L CB -0.275 41.368 42.059 -0.694 0.000 0.919 100 L HN 0.123 nan 8.230 nan 0.000 0.442 101 L N -1.234 119.891 121.223 -0.164 0.000 2.240 101 L HA -0.020 4.314 4.340 -0.011 0.000 0.211 101 L C 2.411 179.255 176.870 -0.043 0.000 1.106 101 L CA 1.368 56.135 54.840 -0.122 0.000 0.793 101 L CB -0.214 41.752 42.059 -0.155 0.000 0.927 101 L HN 0.038 nan 8.230 nan 0.000 0.446 102 S N -1.459 114.235 115.700 -0.009 0.000 2.371 102 S HA -0.191 4.273 4.470 -0.011 0.000 0.224 102 S C 1.900 176.551 174.600 0.086 0.000 1.029 102 S CA 1.060 59.280 58.200 0.034 0.000 0.978 102 S CB -0.576 62.645 63.200 0.036 0.000 0.833 102 S HN 0.676 nan 8.310 nan 0.000 0.466 103 H N 0.178 119.240 119.070 -0.014 0.000 2.321 103 H HA -0.123 4.426 4.556 -0.012 0.000 0.300 103 H C 1.832 177.176 175.328 0.027 0.000 1.087 103 H CA 1.734 57.794 56.048 0.020 0.000 1.319 103 H CB -0.217 29.552 29.762 0.012 0.000 1.379 103 H HN 0.384 nan 8.280 nan 0.000 0.501 104 C N 0.685 119.893 119.300 -0.153 0.000 2.432 104 C HA -0.074 4.379 4.460 -0.011 0.000 0.280 104 C C 2.796 177.712 174.990 -0.124 0.000 1.353 104 C CA 0.212 59.108 59.018 -0.203 0.000 1.766 104 C CB -1.013 26.677 27.740 -0.084 0.000 1.924 104 C HN 0.515 nan 8.230 nan 0.000 0.509 105 L N 0.162 121.360 121.223 -0.042 0.000 2.217 105 L HA 0.020 4.353 4.340 -0.011 0.000 0.211 105 L C 2.166 179.049 176.870 0.021 0.000 1.107 105 L CA 1.673 56.531 54.840 0.031 0.000 0.783 105 L CB -0.472 41.636 42.059 0.082 0.000 0.919 105 L HN 0.302 nan 8.230 nan 0.000 0.442 106 L N -2.515 118.698 121.223 -0.017 0.000 2.162 106 L HA -0.079 4.255 4.340 -0.011 0.000 0.205 106 L C 2.293 178.983 176.870 -0.301 0.000 1.086 106 L CA 0.322 55.133 54.840 -0.048 0.000 0.778 106 L CB -0.420 41.686 42.059 0.077 0.000 0.928 106 L HN -0.010 nan 8.230 nan 0.000 0.446 107 V N -0.284 119.449 119.914 -0.300 0.000 2.490 107 V HA -0.264 3.849 4.120 -0.011 0.000 0.250 107 V C 2.485 178.360 176.094 -0.365 0.000 1.061 107 V CA 2.254 64.338 62.300 -0.360 0.000 1.064 107 V CB -0.750 30.860 31.823 -0.355 0.000 0.670 107 V HN 0.485 nan 8.190 nan 0.000 0.461 108 T N -0.038 114.346 114.554 -0.283 0.000 2.809 108 T HA -0.041 4.303 4.350 -0.011 0.000 0.260 108 T C 1.785 176.265 174.700 -0.367 0.000 1.039 108 T CA 0.909 62.842 62.100 -0.279 0.000 1.141 108 T CB -0.263 68.522 68.868 -0.138 0.000 0.869 108 T HN 0.196 nan 8.240 nan 0.000 0.437 109 L N 1.092 122.140 121.223 -0.291 0.000 2.353 109 L HA 0.126 4.460 4.340 -0.011 0.000 0.220 109 L C 2.222 178.852 176.870 -0.400 0.000 1.133 109 L CA 0.810 55.503 54.840 -0.245 0.000 0.798 109 L CB -0.684 41.382 42.059 0.012 0.000 0.922 109 L HN 0.255 nan 8.230 nan 0.000 0.445 110 A N -2.042 120.357 122.820 -0.703 0.000 2.387 110 A HA 0.589 4.903 4.320 -0.011 0.000 0.234 110 A C 1.853 179.146 177.584 -0.485 0.000 1.253 110 A CA 0.622 52.157 52.037 -0.836 0.000 0.894 110 A CB -0.208 17.864 19.000 -1.546 0.000 0.963 110 A HN 0.231 nan 8.150 nan 0.000 0.508 111 A N -1.772 120.750 122.820 -0.497 0.000 2.358 111 A HA 0.295 4.609 4.320 -0.011 0.000 0.223 111 A C 1.392 178.612 177.584 -0.606 0.000 1.218 111 A CA 0.282 52.002 52.037 -0.527 0.000 0.942 111 A CB -0.017 18.608 19.000 -0.626 0.000 1.005 111 A HN 0.448 nan 8.150 nan 0.000 0.514 112 H N -1.153 117.737 119.070 -0.300 0.000 3.255 112 H HA 0.375 4.925 4.556 -0.010 0.000 0.256 112 H C -0.150 175.091 175.328 -0.146 0.000 1.049 112 H CA 0.354 56.245 56.048 -0.263 0.000 1.202 112 H CB 0.663 30.114 29.762 -0.518 0.000 1.497 112 H HN 0.282 nan 8.280 nan 0.000 0.503 113 L N 3.155 124.359 121.223 -0.032 0.000 2.783 113 L HA 0.228 4.561 4.340 -0.011 0.000 0.265 113 L C -1.791 175.111 176.870 0.053 0.000 1.398 113 L CA -1.012 53.851 54.840 0.038 0.000 0.802 113 L CB 1.603 43.718 42.059 0.092 0.000 1.126 113 L HN -0.081 nan 8.230 nan 0.000 0.529 114 P HA -0.121 nan 4.420 nan 0.000 0.230 114 P C 1.230 178.580 177.300 0.085 0.000 1.158 114 P CA 0.896 64.024 63.100 0.048 0.000 0.769 114 P CB 0.577 32.277 31.700 -0.000 0.000 0.807 115 A N 0.349 123.212 122.820 0.072 0.000 2.021 115 A HA -0.055 4.258 4.320 -0.011 0.000 0.216 115 A C 2.113 179.747 177.584 0.085 0.000 1.163 115 A CA 0.948 53.026 52.037 0.067 0.000 0.676 115 A CB -0.417 18.614 19.000 0.052 0.000 0.818 115 A HN 0.041 nan 8.150 nan 0.000 0.453 116 E N -1.082 119.187 120.200 0.115 0.000 2.216 116 E HA 0.062 4.405 4.350 -0.011 0.000 0.192 116 E C -0.202 176.494 176.600 0.159 0.000 0.973 116 E CA -0.078 56.398 56.400 0.126 0.000 0.851 116 E CB -0.318 29.467 29.700 0.142 0.000 0.804 116 E HN 0.488 nan 8.360 nan 0.000 0.477 117 F N 3.921 123.890 119.950 0.032 0.000 2.650 117 F HA -0.007 4.514 4.527 -0.009 0.000 0.338 117 F C 0.640 176.474 175.800 0.056 0.000 1.311 117 F CA 0.031 58.051 58.000 0.034 0.000 1.106 117 F CB -0.373 38.619 39.000 -0.013 0.000 1.500 117 F HN -0.234 nan 8.300 nan 0.000 0.670 118 T N 2.007 116.486 114.554 -0.125 0.000 2.952 118 T HA 0.414 4.757 4.350 -0.011 0.000 0.286 118 T C -1.782 172.818 174.700 -0.165 0.000 1.024 118 T CA -2.179 59.869 62.100 -0.086 0.000 1.029 118 T CB 1.922 70.770 68.868 -0.033 0.000 1.094 118 T HN 0.065 nan 8.240 nan 0.000 0.515 119 P HA -0.104 nan 4.420 nan 0.000 0.216 119 P C 1.621 178.846 177.300 -0.125 0.000 1.154 119 P CA 1.758 64.794 63.100 -0.108 0.000 0.865 119 P CB -0.246 31.414 31.700 -0.066 0.000 0.789 120 A N -0.995 121.773 122.820 -0.086 0.000 1.902 120 A HA -0.142 4.171 4.320 -0.011 0.000 0.217 120 A C 2.290 179.836 177.584 -0.062 0.000 1.181 120 A CA 1.798 53.796 52.037 -0.064 0.000 0.623 120 A CB -1.566 17.410 19.000 -0.039 0.000 0.818 120 A HN 0.039 nan 8.150 nan 0.000 0.443 121 V N -0.642 119.224 119.914 -0.080 0.000 2.255 121 V HA -0.253 3.860 4.120 -0.011 0.000 0.243 121 V C 2.388 178.436 176.094 -0.076 0.000 1.038 121 V CA 2.069 64.334 62.300 -0.060 0.000 1.008 121 V CB -1.204 30.587 31.823 -0.053 0.000 0.645 121 V HN 0.850 nan 8.190 nan 0.000 0.449 122 H N 0.555 119.360 119.070 -0.443 0.000 2.325 122 H HA -0.284 4.266 4.556 -0.010 0.000 0.293 122 H C 2.177 177.407 175.328 -0.163 0.000 1.106 122 H CA 1.735 57.454 56.048 -0.549 0.000 1.247 122 H CB 0.062 29.314 29.762 -0.851 0.000 1.359 122 H HN 0.425 nan 8.280 nan 0.000 0.488 123 A N -0.189 122.584 122.820 -0.079 0.000 1.969 123 A HA -0.130 4.183 4.320 -0.011 0.000 0.218 123 A C 2.556 180.150 177.584 0.016 0.000 1.169 123 A CA 1.598 53.587 52.037 -0.080 0.000 0.635 123 A CB -0.444 18.489 19.000 -0.110 0.000 0.810 123 A HN 0.502 nan 8.150 nan 0.000 0.445 124 S N -0.293 115.426 115.700 0.032 0.000 2.377 124 S HA -0.029 4.434 4.470 -0.011 0.000 0.223 124 S C 1.637 176.316 174.600 0.133 0.000 1.030 124 S CA 1.227 59.463 58.200 0.061 0.000 0.970 124 S CB -0.325 62.895 63.200 0.033 0.000 0.830 124 S HN 0.392 nan 8.310 nan 0.000 0.473 125 L N 2.158 123.482 121.223 0.168 0.000 2.201 125 L HA -0.056 4.277 4.340 -0.011 0.000 0.212 125 L C 2.204 179.226 176.870 0.254 0.000 1.105 125 L CA 1.338 56.337 54.840 0.264 0.000 0.775 125 L CB -0.570 41.663 42.059 0.290 0.000 0.913 125 L HN 0.336 nan 8.230 nan 0.000 0.440 126 D N 0.127 120.648 120.400 0.202 0.000 2.103 126 D HA -0.187 4.447 4.640 -0.011 0.000 0.199 126 D C 1.943 178.301 176.300 0.096 0.000 0.978 126 D CA 1.058 55.150 54.000 0.154 0.000 0.829 126 D CB 0.295 41.184 40.800 0.148 0.000 0.981 126 D HN 0.310 nan 8.370 nan 0.000 0.464 127 K N -0.244 120.214 120.400 0.096 0.000 2.063 127 K HA -0.165 4.149 4.320 -0.011 0.000 0.208 127 K C 2.182 178.838 176.600 0.093 0.000 1.048 127 K CA 1.068 57.398 56.287 0.071 0.000 0.928 127 K CB -0.397 32.143 32.500 0.068 0.000 0.713 127 K HN 0.163 nan 8.250 nan 0.000 0.442 128 F N 2.078 122.023 119.950 -0.009 0.000 2.046 128 F HA -0.182 4.338 4.527 -0.012 0.000 0.297 128 F C 1.773 177.549 175.800 -0.041 0.000 1.123 128 F CA 1.435 59.415 58.000 -0.033 0.000 1.199 128 F CB -0.567 38.404 39.000 -0.047 0.000 0.972 128 F HN -0.120 nan 8.300 nan 0.000 0.474 129 L N 0.078 121.068 121.223 -0.388 0.000 2.187 129 L HA -0.208 4.125 4.340 -0.011 0.000 0.213 129 L C 2.745 179.446 176.870 -0.281 0.000 1.100 129 L CA 0.971 55.532 54.840 -0.465 0.000 0.765 129 L CB -1.274 40.684 42.059 -0.168 0.000 0.904 129 L HN 0.351 nan 8.230 nan 0.000 0.437 130 A N -0.141 122.586 122.820 -0.154 0.000 1.858 130 A HA -0.202 4.111 4.320 -0.011 0.000 0.216 130 A C 2.522 180.022 177.584 -0.139 0.000 1.190 130 A CA 2.127 54.103 52.037 -0.102 0.000 0.617 130 A CB -0.658 18.314 19.000 -0.046 0.000 0.827 130 A HN 0.396 nan 8.150 nan 0.000 0.443 131 S N -0.062 115.552 115.700 -0.143 0.000 2.354 131 S HA -0.182 4.282 4.470 -0.011 0.000 0.219 131 S C 1.857 176.342 174.600 -0.191 0.000 1.035 131 S CA 1.616 59.738 58.200 -0.129 0.000 1.037 131 S CB -0.953 62.204 63.200 -0.071 0.000 0.956 131 S HN 0.352 nan 8.310 nan 0.000 0.428 132 V N 1.999 121.732 119.914 -0.301 0.000 2.428 132 V HA -0.243 3.870 4.120 -0.011 0.000 0.255 132 V C 2.388 178.329 176.094 -0.255 0.000 1.080 132 V CA 2.072 64.189 62.300 -0.305 0.000 1.083 132 V CB -1.075 30.455 31.823 -0.489 0.000 0.665 132 V HN 0.426 nan 8.190 nan 0.000 0.461 133 S N -0.639 114.909 115.700 -0.253 0.000 2.362 133 S HA -0.149 4.314 4.470 -0.011 0.000 0.221 133 S C 2.097 176.459 174.600 -0.397 0.000 1.032 133 S CA 1.612 59.612 58.200 -0.333 0.000 0.973 133 S CB -0.363 62.712 63.200 -0.209 0.000 0.849 133 S HN 0.701 nan 8.310 nan 0.000 0.465 134 T N 2.631 117.035 114.554 -0.249 0.000 2.635 134 T HA -0.126 4.217 4.350 -0.011 0.000 0.267 134 T C 1.944 176.524 174.700 -0.200 0.000 1.040 134 T CA 1.548 63.532 62.100 -0.195 0.000 1.156 134 T CB -0.711 68.082 68.868 -0.125 0.000 0.863 134 T HN 0.171 nan 8.240 nan 0.000 0.430 135 V N 1.607 121.412 119.914 -0.180 0.000 2.282 135 V HA -0.175 3.938 4.120 -0.011 0.000 0.249 135 V C 2.469 178.453 176.094 -0.182 0.000 1.057 135 V CA 1.663 63.874 62.300 -0.148 0.000 1.032 135 V CB -0.737 31.015 31.823 -0.118 0.000 0.645 135 V HN 0.471 nan 8.190 nan 0.000 0.447 136 L N 0.373 121.437 121.223 -0.265 0.000 2.376 136 L HA -0.070 4.263 4.340 -0.011 0.000 0.219 136 L C 2.139 178.812 176.870 -0.328 0.000 1.133 136 L CA 1.660 56.331 54.840 -0.281 0.000 0.816 136 L CB -0.711 41.139 42.059 -0.347 0.000 0.933 136 L HN 0.561 nan 8.230 nan 0.000 0.449 137 T N -4.775 109.554 114.554 -0.374 0.000 3.092 137 T HA 0.045 4.388 4.350 -0.011 0.000 0.258 137 T C 1.819 176.393 174.700 -0.210 0.000 1.031 137 T CA 0.383 62.342 62.100 -0.236 0.000 0.925 137 T CB 0.159 68.999 68.868 -0.047 0.000 1.036 137 T HN 0.336 nan 8.240 nan 0.000 0.544 138 S N 2.215 117.792 115.700 -0.205 0.000 2.406 138 S HA -0.277 4.186 4.470 -0.011 0.000 0.242 138 S C 1.539 176.049 174.600 -0.151 0.000 1.079 138 S CA 1.515 59.628 58.200 -0.146 0.000 1.133 138 S CB -0.679 62.446 63.200 -0.125 0.000 1.005 138 S HN 0.396 nan 8.310 nan 0.000 0.443 139 K N 0.589 120.831 120.400 -0.264 0.000 3.100 139 K HA 0.336 4.649 4.320 -0.011 0.000 0.256 139 K C -0.109 176.355 176.600 -0.227 0.000 1.146 139 K CA -0.100 56.042 56.287 -0.241 0.000 1.233 139 K CB -1.070 31.277 32.500 -0.254 0.000 1.226 139 K HN 0.781 nan 8.250 nan 0.000 0.442 140 Y N -1.325 118.939 120.300 -0.060 0.000 2.494 140 Y HA 0.258 4.801 4.550 -0.011 0.000 0.271 140 Y C 0.543 176.414 175.900 -0.048 0.000 1.113 140 Y CA -0.918 57.151 58.100 -0.052 0.000 1.240 140 Y CB 0.716 39.148 38.460 -0.048 0.000 1.268 140 Y HN -0.065 nan 8.280 nan 0.000 0.510 141 R N 0.000 120.562 120.500 0.103 0.000 2.786 141 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 141 R CA 0.000 56.124 56.100 0.039 0.000 0.921 141 R CB 0.000 30.310 30.300 0.017 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535