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 1y46_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 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.300 62.300 0.001 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 4.403 125.639 121.223 0.023 0.000 2.367 2 L HA 0.510 4.858 4.340 0.012 0.000 0.275 2 L C 0.929 177.807 176.870 0.014 0.000 1.129 2 L CA 0.313 55.171 54.840 0.030 0.000 0.839 2 L CB 1.392 43.484 42.059 0.055 0.000 1.133 2 L HN 0.851 nan 8.230 nan 0.000 0.453 3 S N 2.628 118.332 115.700 0.008 0.000 2.669 3 S HA 0.421 4.898 4.470 0.012 0.000 0.270 3 S C -1.922 172.675 174.600 -0.004 0.000 1.225 3 S CA -1.301 56.899 58.200 0.000 0.000 0.991 3 S CB 1.388 64.587 63.200 -0.003 0.000 0.987 3 S HN 0.364 nan 8.310 nan 0.000 0.552 4 P HA -0.082 nan 4.420 nan 0.000 0.216 4 P C 1.540 178.832 177.300 -0.014 0.000 1.153 4 P CA 2.075 65.169 63.100 -0.011 0.000 0.858 4 P CB -0.267 31.428 31.700 -0.009 0.000 0.789 5 A N -0.424 122.389 122.820 -0.012 0.000 1.972 5 A HA -0.208 4.120 4.320 0.012 0.000 0.219 5 A C 1.939 179.514 177.584 -0.016 0.000 1.169 5 A CA 1.932 53.961 52.037 -0.013 0.000 0.635 5 A CB -1.212 17.781 19.000 -0.012 0.000 0.810 5 A HN 0.111 nan 8.150 nan 0.000 0.446 6 D N 0.008 120.401 120.400 -0.013 0.000 2.091 6 D HA -0.100 4.548 4.640 0.012 0.000 0.199 6 D C 1.920 178.197 176.300 -0.039 0.000 0.980 6 D CA 1.361 55.353 54.000 -0.014 0.000 0.831 6 D CB -0.330 40.474 40.800 0.007 0.000 0.987 6 D HN 0.474 nan 8.370 nan 0.000 0.460 7 K N 0.332 120.709 120.400 -0.038 0.000 2.020 7 K HA -0.119 4.209 4.320 0.012 0.000 0.212 7 K C 2.259 178.816 176.600 -0.071 0.000 1.050 7 K CA 1.486 57.733 56.287 -0.066 0.000 0.929 7 K CB -0.461 32.014 32.500 -0.041 0.000 0.714 7 K HN 0.019 nan 8.250 nan 0.000 0.443 8 T N 1.598 116.127 114.554 -0.042 0.000 2.665 8 T HA -0.149 4.208 4.350 0.012 0.000 0.268 8 T C 1.637 176.319 174.700 -0.029 0.000 1.035 8 T CA 1.659 63.740 62.100 -0.031 0.000 1.151 8 T CB -0.350 68.507 68.868 -0.020 0.000 0.862 8 T HN 0.219 nan 8.240 nan 0.000 0.438 9 N N 0.750 119.433 118.700 -0.029 0.000 2.069 9 N HA -0.077 4.670 4.740 0.012 0.000 0.191 9 N C 1.988 177.482 175.510 -0.026 0.000 1.031 9 N CA 0.865 53.903 53.050 -0.019 0.000 0.852 9 N CB -0.854 37.622 38.487 -0.017 0.000 1.018 9 N HN 0.218 nan 8.380 nan 0.000 0.423 10 V N 1.928 121.790 119.914 -0.087 0.000 2.295 10 V HA -0.215 3.913 4.120 0.012 0.000 0.246 10 V C 2.256 178.296 176.094 -0.090 0.000 1.049 10 V CA 1.498 63.695 62.300 -0.171 0.000 1.024 10 V CB -0.389 31.147 31.823 -0.480 0.000 0.648 10 V HN 0.324 nan 8.190 nan 0.000 0.447 11 K N 0.226 120.576 120.400 -0.084 0.000 2.044 11 K HA -0.208 4.119 4.320 0.012 0.000 0.210 11 K C 2.306 178.941 176.600 0.058 0.000 1.049 11 K CA 1.688 57.971 56.287 -0.007 0.000 0.927 11 K CB -0.468 32.018 32.500 -0.024 0.000 0.713 11 K HN 0.494 nan 8.250 nan 0.000 0.443 12 A N 1.504 124.347 122.820 0.037 0.000 1.873 12 A HA -0.085 4.243 4.320 0.012 0.000 0.215 12 A C 2.400 180.033 177.584 0.081 0.000 1.186 12 A CA 1.776 53.842 52.037 0.049 0.000 0.616 12 A CB -0.655 18.363 19.000 0.030 0.000 0.823 12 A HN 0.340 nan 8.150 nan 0.000 0.442 13 A N -1.360 121.524 122.820 0.106 0.000 1.858 13 A HA -0.214 4.114 4.320 0.012 0.000 0.216 13 A C 2.178 179.875 177.584 0.189 0.000 1.190 13 A CA 1.392 53.521 52.037 0.153 0.000 0.617 13 A CB -1.080 18.037 19.000 0.195 0.000 0.827 13 A HN 0.805 nan 8.150 nan 0.000 0.443 14 W N 0.611 121.920 121.300 0.016 0.000 2.350 14 W HA -0.162 4.506 4.660 0.014 0.000 0.289 14 W C 2.191 178.723 176.519 0.022 0.000 1.215 14 W CA 1.367 58.729 57.345 0.027 0.000 1.236 14 W CB -0.352 29.101 29.460 -0.012 0.000 1.130 14 W HN 0.438 nan 8.180 nan 0.000 0.541 15 G N 0.524 109.402 108.800 0.129 0.000 2.442 15 G HA2 -0.277 3.691 3.960 0.012 0.000 0.219 15 G HA3 -0.277 3.691 3.960 0.012 0.000 0.219 15 G C 1.602 176.480 174.900 -0.038 0.000 1.141 15 G CA 0.753 45.875 45.100 0.036 0.000 0.763 15 G HN 0.070 nan 8.290 nan 0.000 0.554 16 K N 0.117 120.502 120.400 -0.025 0.000 2.186 16 K HA 0.138 4.465 4.320 0.012 0.000 0.202 16 K C 2.598 179.156 176.600 -0.071 0.000 1.052 16 K CA 0.210 56.482 56.287 -0.024 0.000 0.965 16 K CB -0.466 32.052 32.500 0.030 0.000 0.746 16 K HN 0.252 nan 8.250 nan 0.000 0.457 17 V N 1.048 120.867 119.914 -0.158 0.000 2.324 17 V HA -0.255 3.872 4.120 0.012 0.000 0.250 17 V C 1.932 177.797 176.094 -0.381 0.000 1.060 17 V CA 1.957 64.081 62.300 -0.294 0.000 1.042 17 V CB -1.149 30.250 31.823 -0.707 0.000 0.650 17 V HN 0.589 nan 8.190 nan 0.000 0.450 18 G N 0.265 108.860 108.800 -0.343 0.000 2.693 18 G HA2 -0.440 3.527 3.960 0.012 0.000 0.354 18 G HA3 -0.440 3.527 3.960 0.012 0.000 0.354 18 G C 1.220 175.917 174.900 -0.338 0.000 1.207 18 G CA 1.200 46.136 45.100 -0.274 0.000 0.958 18 G HN 1.184 nan 8.290 nan 0.000 0.560 19 A N -1.167 121.416 122.820 -0.395 0.000 2.206 19 A HA 0.237 4.564 4.320 0.012 0.000 0.211 19 A C 1.725 179.011 177.584 -0.498 0.000 1.158 19 A CA 1.732 53.525 52.037 -0.407 0.000 0.761 19 A CB -0.339 18.425 19.000 -0.393 0.000 0.801 19 A HN 0.682 nan 8.150 nan 0.000 0.473 20 H N -0.849 117.934 119.070 -0.479 0.000 2.539 20 H HA 0.330 4.893 4.556 0.013 0.000 0.269 20 H C 2.211 177.023 175.328 -0.859 0.000 0.980 20 H CA 0.396 55.996 56.048 -0.746 0.000 1.152 20 H CB -0.279 28.775 29.762 -1.179 0.000 1.407 20 H HN 0.518 nan 8.280 nan 0.000 0.564 21 A N 0.999 123.518 122.820 -0.502 0.000 1.896 21 A HA -0.238 4.090 4.320 0.012 0.000 0.220 21 A C 2.773 180.282 177.584 -0.125 0.000 1.206 21 A CA 2.136 53.979 52.037 -0.324 0.000 0.647 21 A CB -1.230 17.677 19.000 -0.154 0.000 0.828 21 A HN 0.477 nan 8.150 nan 0.000 0.455 22 G N -1.095 107.648 108.800 -0.096 0.000 2.418 22 G HA2 -0.185 3.782 3.960 0.012 0.000 0.217 22 G HA3 -0.185 3.782 3.960 0.012 0.000 0.217 22 G C 1.431 176.329 174.900 -0.004 0.000 1.158 22 G CA 1.048 46.137 45.100 -0.017 0.000 0.771 22 G HN 0.671 nan 8.290 nan 0.000 0.545 23 E N -0.536 119.629 120.200 -0.058 0.000 2.077 23 E HA -0.122 4.236 4.350 0.012 0.000 0.193 23 E C 2.265 178.936 176.600 0.120 0.000 0.989 23 E CA 0.936 57.334 56.400 -0.003 0.000 0.800 23 E CB -0.163 29.495 29.700 -0.070 0.000 0.746 23 E HN 0.488 nan 8.360 nan 0.000 0.452 24 Y N 0.065 120.311 120.300 -0.089 0.000 2.263 24 Y HA -0.007 4.550 4.550 0.012 0.000 0.292 24 Y C 2.509 178.408 175.900 -0.001 0.000 1.130 24 Y CA 1.002 59.054 58.100 -0.081 0.000 1.179 24 Y CB -1.193 37.189 38.460 -0.129 0.000 0.998 24 Y HN 0.073 nan 8.280 nan 0.000 0.532 25 G N -0.278 108.633 108.800 0.185 0.000 2.418 25 G HA2 -0.197 3.770 3.960 0.012 0.000 0.217 25 G HA3 -0.197 3.770 3.960 0.012 0.000 0.217 25 G C 1.965 176.912 174.900 0.079 0.000 1.158 25 G CA 1.190 46.367 45.100 0.130 0.000 0.771 25 G HN 0.441 nan 8.290 nan 0.000 0.545 26 A N 0.611 123.483 122.820 0.087 0.000 1.902 26 A HA -0.028 4.300 4.320 0.012 0.000 0.217 26 A C 2.137 179.771 177.584 0.083 0.000 1.181 26 A CA 2.025 54.114 52.037 0.088 0.000 0.623 26 A CB -0.458 18.596 19.000 0.090 0.000 0.818 26 A HN 0.485 nan 8.150 nan 0.000 0.443 27 E N -0.125 120.132 120.200 0.094 0.000 2.031 27 E HA -0.147 4.210 4.350 0.012 0.000 0.193 27 E C 2.207 178.818 176.600 0.018 0.000 0.994 27 E CA 1.117 57.563 56.400 0.077 0.000 0.800 27 E CB -0.285 29.475 29.700 0.099 0.000 0.752 27 E HN 0.523 nan 8.360 nan 0.000 0.447 28 A N 1.165 123.990 122.820 0.009 0.000 1.883 28 A HA -0.206 4.121 4.320 0.012 0.000 0.217 28 A C 2.249 179.768 177.584 -0.109 0.000 1.186 28 A CA 1.516 53.530 52.037 -0.038 0.000 0.624 28 A CB -0.885 18.113 19.000 -0.003 0.000 0.822 28 A HN 0.332 nan 8.150 nan 0.000 0.444 29 L N -0.859 120.288 121.223 -0.126 0.000 2.013 29 L HA -0.270 4.078 4.340 0.012 0.000 0.212 29 L C 2.722 179.359 176.870 -0.389 0.000 1.073 29 L CA 2.111 56.755 54.840 -0.327 0.000 0.753 29 L CB -0.526 41.433 42.059 -0.167 0.000 0.890 29 L HN 0.666 nan 8.230 nan 0.000 0.432 30 E N 0.187 120.337 120.200 -0.083 0.000 2.110 30 E HA -0.240 4.117 4.350 0.012 0.000 0.193 30 E C 2.336 178.926 176.600 -0.018 0.000 0.988 30 E CA 1.093 57.519 56.400 0.043 0.000 0.804 30 E CB 0.078 29.841 29.700 0.105 0.000 0.745 30 E HN 0.344 nan 8.360 nan 0.000 0.458 31 R N -0.107 120.354 120.500 -0.066 0.000 2.092 31 R HA -0.069 4.278 4.340 0.012 0.000 0.231 31 R C 2.528 178.795 176.300 -0.054 0.000 1.119 31 R CA 1.570 57.631 56.100 -0.065 0.000 0.970 31 R CB -0.268 29.987 30.300 -0.075 0.000 0.864 31 R HN 0.348 nan 8.270 nan 0.000 0.440 32 M N -0.056 119.480 119.600 -0.107 0.000 2.132 32 M HA -0.139 4.348 4.480 0.012 0.000 0.263 32 M C 1.131 177.437 176.300 0.011 0.000 1.065 32 M CA 1.715 57.007 55.300 -0.015 0.000 1.122 32 M CB 0.040 32.527 32.600 -0.188 0.000 1.365 32 M HN 0.022 nan 8.290 nan 0.000 0.411 33 F N 0.528 120.511 119.950 0.056 0.000 2.186 33 F HA -0.102 4.432 4.527 0.012 0.000 0.299 33 F C 2.100 177.911 175.800 0.018 0.000 1.090 33 F CA 1.052 59.073 58.000 0.036 0.000 1.307 33 F CB -0.947 38.048 39.000 -0.010 0.000 1.019 33 F HN 0.137 nan 8.300 nan 0.000 0.489 34 L N -1.391 119.919 121.223 0.145 0.000 2.095 34 L HA -0.149 4.199 4.340 0.012 0.000 0.204 34 L C 2.406 179.239 176.870 -0.060 0.000 1.080 34 L CA 1.113 55.974 54.840 0.036 0.000 0.759 34 L CB -0.555 41.498 42.059 -0.010 0.000 0.914 34 L HN 0.047 nan 8.230 nan 0.000 0.439 35 S N -0.774 114.828 115.700 -0.163 0.000 2.395 35 S HA 0.024 4.501 4.470 0.012 0.000 0.225 35 S C 0.344 174.521 174.600 -0.704 0.000 1.027 35 S CA 0.783 58.684 58.200 -0.497 0.000 0.965 35 S CB 0.048 62.810 63.200 -0.731 0.000 0.812 35 S HN 0.187 nan 8.310 nan 0.000 0.482 36 F N 0.975 120.966 119.950 0.067 0.000 2.550 36 F HA 0.406 4.941 4.527 0.013 0.000 0.348 36 F C -2.239 173.634 175.800 0.121 0.000 1.219 36 F CA -2.477 55.571 58.000 0.081 0.000 1.203 36 F CB 0.911 39.954 39.000 0.072 0.000 1.436 36 F HN -0.030 nan 8.300 nan 0.000 0.541 37 P HA -0.194 nan 4.420 nan 0.000 0.218 37 P C 1.754 179.176 177.300 0.203 0.000 1.146 37 P CA 1.736 64.948 63.100 0.186 0.000 0.813 37 P CB -0.204 31.561 31.700 0.108 0.000 0.778 38 T N -3.624 111.053 114.554 0.206 0.000 2.897 38 T HA -0.161 4.197 4.350 0.012 0.000 0.271 38 T C 1.602 176.453 174.700 0.252 0.000 1.084 38 T CA 1.860 64.069 62.100 0.181 0.000 1.123 38 T CB -1.763 67.203 68.868 0.164 0.000 0.865 38 T HN 0.271 nan 8.240 nan 0.000 0.496 39 T N -0.166 114.595 114.554 0.345 0.000 3.035 39 T HA 0.096 4.453 4.350 0.012 0.000 0.268 39 T C 1.755 176.812 174.700 0.596 0.000 1.109 39 T CA 0.426 62.813 62.100 0.480 0.000 1.119 39 T CB -0.369 68.745 68.868 0.411 0.000 0.900 39 T HN 0.433 nan 8.240 nan 0.000 0.503 40 K N 1.446 122.084 120.400 0.397 0.000 2.211 40 K HA -0.064 4.263 4.320 0.012 0.000 0.203 40 K C 2.562 179.263 176.600 0.168 0.000 1.050 40 K CA 1.596 58.001 56.287 0.196 0.000 0.945 40 K CB -0.518 31.988 32.500 0.010 0.000 0.732 40 K HN 0.664 nan 8.250 nan 0.000 0.451 41 T N -1.672 112.937 114.554 0.092 0.000 3.025 41 T HA -0.158 4.200 4.350 0.012 0.000 0.270 41 T C 1.326 175.913 174.700 -0.189 0.000 1.126 41 T CA 0.943 62.990 62.100 -0.089 0.000 1.105 41 T CB -0.301 68.432 68.868 -0.225 0.000 0.884 41 T HN 0.197 nan 8.240 nan 0.000 0.522 42 Y N -0.285 120.041 120.300 0.043 0.000 2.457 42 Y HA 0.447 5.004 4.550 0.013 0.000 0.263 42 Y C 0.390 175.971 175.900 -0.531 0.000 1.164 42 Y CA -0.993 56.981 58.100 -0.211 0.000 1.274 42 Y CB 0.319 38.620 38.460 -0.266 0.000 1.097 42 Y HN 0.246 nan 8.280 nan 0.000 0.523 43 F N 0.042 119.951 119.950 -0.068 0.000 2.749 43 F HA 0.339 4.873 4.527 0.013 0.000 0.380 43 F C -1.820 173.847 175.800 -0.223 0.000 1.365 43 F CA -2.021 55.758 58.000 -0.369 0.000 1.186 43 F CB 0.585 39.189 39.000 -0.660 0.000 1.080 43 F HN -0.120 nan 8.300 nan 0.000 0.513 44 P HA -0.170 nan 4.420 nan 0.000 0.226 44 P C 1.243 178.642 177.300 0.165 0.000 1.153 44 P CA 1.479 64.636 63.100 0.094 0.000 0.777 44 P CB -0.155 31.586 31.700 0.069 0.000 0.794 45 H N -2.686 116.443 119.070 0.098 0.000 2.551 45 H HA 0.139 4.702 4.556 0.012 0.000 0.266 45 H C 0.246 175.766 175.328 0.320 0.000 0.977 45 H CA -0.285 55.864 56.048 0.168 0.000 1.163 45 H CB -0.843 29.013 29.762 0.156 0.000 1.381 45 H HN 0.017 nan 8.280 nan 0.000 0.581 46 F N 2.333 122.147 119.950 -0.226 0.000 2.377 46 F HA 0.216 4.750 4.527 0.011 0.000 0.328 46 F C 0.479 176.216 175.800 -0.104 0.000 1.094 46 F CA -1.682 56.207 58.000 -0.186 0.000 1.093 46 F CB 1.216 40.094 39.000 -0.203 0.000 1.214 46 F HN 0.008 nan 8.300 nan 0.000 0.518 47 D N 2.728 123.146 120.400 0.030 0.000 2.347 47 D HA 0.179 4.826 4.640 0.012 0.000 0.235 47 D C 0.250 176.552 176.300 0.002 0.000 1.149 47 D CA 0.093 54.091 54.000 -0.002 0.000 0.850 47 D CB 0.541 41.317 40.800 -0.040 0.000 1.061 47 D HN 0.498 nan 8.370 nan 0.000 0.487 48 L N 2.532 123.746 121.223 -0.015 0.000 2.607 48 L HA 0.080 4.428 4.340 0.012 0.000 0.228 48 L C 1.016 177.895 176.870 0.016 0.000 1.123 48 L CA -0.265 54.545 54.840 -0.050 0.000 0.890 48 L CB -0.331 41.608 42.059 -0.200 0.000 1.103 48 L HN 0.341 nan 8.230 nan 0.000 0.468 49 S N -1.416 114.300 115.700 0.026 0.000 2.569 49 S HA -0.071 4.406 4.470 0.012 0.000 0.274 49 S C 0.136 174.803 174.600 0.112 0.000 1.353 49 S CA -0.452 57.783 58.200 0.058 0.000 1.023 49 S CB 0.343 63.564 63.200 0.034 0.000 0.876 49 S HN 0.249 nan 8.310 nan 0.000 0.540 50 H N 0.741 119.823 119.070 0.021 0.000 2.886 50 H HA 0.386 4.950 4.556 0.012 0.000 0.329 50 H C 1.550 176.892 175.328 0.022 0.000 1.044 50 H CA 0.872 56.938 56.048 0.029 0.000 1.456 50 H CB -0.223 29.552 29.762 0.022 0.000 1.464 50 H HN 1.182 nan 8.280 nan 0.000 0.573 51 G N 3.528 112.207 108.800 -0.202 0.000 2.153 51 G HA2 -0.299 3.668 3.960 0.012 0.000 0.252 51 G HA3 -0.299 3.668 3.960 0.012 0.000 0.252 51 G C 0.469 175.313 174.900 -0.094 0.000 0.994 51 G CA 0.660 45.617 45.100 -0.239 0.000 0.698 51 G HN 1.055 nan 8.290 nan 0.000 0.521 52 S N -0.451 115.229 115.700 -0.033 0.000 2.579 52 S HA 0.642 5.119 4.470 0.012 0.000 0.275 52 S C 1.764 176.335 174.600 -0.048 0.000 1.345 52 S CA 0.562 58.737 58.200 -0.040 0.000 1.031 52 S CB 1.623 64.803 63.200 -0.033 0.000 0.892 52 S HN 1.712 nan 8.310 nan 0.000 0.529 53 A N 2.214 124.991 122.820 -0.073 0.000 2.016 53 A HA 0.010 4.337 4.320 0.012 0.000 0.217 53 A C 2.270 179.785 177.584 -0.114 0.000 1.162 53 A CA 1.092 53.086 52.037 -0.072 0.000 0.662 53 A CB -0.731 18.229 19.000 -0.068 0.000 0.812 53 A HN 0.941 nan 8.150 nan 0.000 0.450 54 Q N -0.424 119.233 119.800 -0.238 0.000 2.046 54 Q HA -0.099 4.248 4.340 0.012 0.000 0.200 54 Q C 2.073 177.934 176.000 -0.232 0.000 0.975 54 Q CA 1.647 57.144 55.803 -0.509 0.000 0.836 54 Q CB -0.327 27.703 28.738 -1.180 0.000 0.896 54 Q HN 0.466 nan 8.270 nan 0.000 0.428 55 V N 1.306 121.205 119.914 -0.025 0.000 2.407 55 V HA -0.262 3.865 4.120 0.012 0.000 0.248 55 V C 2.123 178.325 176.094 0.181 0.000 1.055 55 V CA 1.673 64.114 62.300 0.234 0.000 1.049 55 V CB -0.460 31.501 31.823 0.231 0.000 0.662 55 V HN 0.280 nan 8.190 nan 0.000 0.455 56 K N 0.197 120.646 120.400 0.082 0.000 1.985 56 K HA -0.138 4.190 4.320 0.012 0.000 0.210 56 K C 2.290 178.944 176.600 0.089 0.000 1.047 56 K CA 1.651 57.979 56.287 0.069 0.000 0.932 56 K CB -0.804 31.710 32.500 0.024 0.000 0.716 56 K HN 0.529 nan 8.250 nan 0.000 0.439 57 G N 0.077 108.924 108.800 0.078 0.000 2.442 57 G HA2 -0.308 3.660 3.960 0.012 0.000 0.219 57 G HA3 -0.308 3.660 3.960 0.012 0.000 0.219 57 G C 1.326 176.339 174.900 0.188 0.000 1.141 57 G CA 1.369 46.530 45.100 0.102 0.000 0.763 57 G HN 0.379 nan 8.290 nan 0.000 0.554 58 H N 0.889 120.059 119.070 0.167 0.000 2.423 58 H HA 0.031 4.594 4.556 0.011 0.000 0.297 58 H C 2.637 178.083 175.328 0.197 0.000 1.075 58 H CA 1.563 57.768 56.048 0.263 0.000 1.342 58 H CB -0.570 29.478 29.762 0.477 0.000 1.395 58 H HN 0.219 nan 8.280 nan 0.000 0.530 59 G N 0.600 109.464 108.800 0.108 0.000 2.459 59 G HA2 -0.325 3.642 3.960 0.012 0.000 0.217 59 G HA3 -0.325 3.642 3.960 0.012 0.000 0.217 59 G C 1.751 176.669 174.900 0.031 0.000 1.183 59 G CA 0.838 45.963 45.100 0.041 0.000 0.776 59 G HN 0.417 nan 8.290 nan 0.000 0.552 60 K N 0.494 120.925 120.400 0.052 0.000 2.057 60 K HA -0.090 4.237 4.320 0.012 0.000 0.207 60 K C 2.526 179.161 176.600 0.059 0.000 1.049 60 K CA 1.426 57.745 56.287 0.053 0.000 0.931 60 K CB -0.199 32.332 32.500 0.051 0.000 0.714 60 K HN 0.211 nan 8.250 nan 0.000 0.440 61 K N 0.182 120.613 120.400 0.052 0.000 2.009 61 K HA -0.135 4.192 4.320 0.012 0.000 0.210 61 K C 2.044 178.662 176.600 0.031 0.000 1.049 61 K CA 1.715 58.038 56.287 0.061 0.000 0.929 61 K CB -0.169 32.398 32.500 0.112 0.000 0.714 61 K HN -0.041 nan 8.250 nan 0.000 0.440 62 V N 1.127 121.003 119.914 -0.063 0.000 2.287 62 V HA -0.298 3.830 4.120 0.012 0.000 0.248 62 V C 2.276 178.413 176.094 0.072 0.000 1.053 62 V CA 2.108 64.391 62.300 -0.029 0.000 1.027 62 V CB -0.788 30.972 31.823 -0.106 0.000 0.646 62 V HN 0.433 nan 8.190 nan 0.000 0.447 63 A N -0.250 122.639 122.820 0.115 0.000 1.940 63 A HA -0.266 4.062 4.320 0.012 0.000 0.219 63 A C 1.950 179.693 177.584 0.265 0.000 1.176 63 A CA 2.223 54.410 52.037 0.250 0.000 0.631 63 A CB -0.583 18.540 19.000 0.204 0.000 0.814 63 A HN 0.558 nan 8.150 nan 0.000 0.446 64 D N -0.298 120.199 120.400 0.162 0.000 2.103 64 D HA 0.080 4.727 4.640 0.012 0.000 0.199 64 D C 2.294 178.662 176.300 0.113 0.000 0.978 64 D CA 1.402 55.489 54.000 0.145 0.000 0.829 64 D CB -0.438 40.423 40.800 0.102 0.000 0.981 64 D HN 0.369 nan 8.370 nan 0.000 0.464 65 A N 0.630 123.499 122.820 0.081 0.000 1.948 65 A HA -0.179 4.149 4.320 0.012 0.000 0.220 65 A C 2.289 179.884 177.584 0.018 0.000 1.177 65 A CA 1.109 53.174 52.037 0.046 0.000 0.636 65 A CB -0.865 18.163 19.000 0.047 0.000 0.815 65 A HN 0.241 nan 8.150 nan 0.000 0.449 66 L N -0.964 120.267 121.223 0.014 0.000 2.046 66 L HA -0.161 4.187 4.340 0.012 0.000 0.208 66 L C 2.808 179.568 176.870 -0.183 0.000 1.077 66 L CA 1.770 56.541 54.840 -0.114 0.000 0.747 66 L CB -0.843 41.091 42.059 -0.209 0.000 0.896 66 L HN 0.373 nan 8.230 nan 0.000 0.432 67 T N -0.802 113.764 114.554 0.020 0.000 2.746 67 T HA -0.197 4.161 4.350 0.012 0.000 0.267 67 T C 1.683 176.425 174.700 0.071 0.000 1.039 67 T CA 1.711 63.880 62.100 0.114 0.000 1.142 67 T CB -0.330 68.751 68.868 0.355 0.000 0.866 67 T HN 0.252 nan 8.240 nan 0.000 0.444 68 N N 1.136 119.883 118.700 0.078 0.000 2.309 68 N HA 0.020 4.768 4.740 0.012 0.000 0.182 68 N C 1.710 177.284 175.510 0.107 0.000 1.018 68 N CA 1.108 54.211 53.050 0.088 0.000 0.876 68 N CB -0.277 38.214 38.487 0.006 0.000 0.972 68 N HN 0.391 nan 8.380 nan 0.000 0.434 69 A N -0.596 122.262 122.820 0.064 0.000 1.935 69 A HA 0.073 4.401 4.320 0.012 0.000 0.214 69 A C 2.298 179.981 177.584 0.163 0.000 1.178 69 A CA 0.822 52.930 52.037 0.117 0.000 0.640 69 A CB -0.482 18.567 19.000 0.081 0.000 0.825 69 A HN 0.135 nan 8.150 nan 0.000 0.447 70 V N 0.078 120.009 119.914 0.029 0.000 2.307 70 V HA -0.225 3.902 4.120 0.012 0.000 0.245 70 V C 3.017 179.092 176.094 -0.031 0.000 1.045 70 V CA 1.895 64.109 62.300 -0.144 0.000 1.024 70 V CB -1.121 30.518 31.823 -0.307 0.000 0.651 70 V HN 0.568 nan 8.190 nan 0.000 0.449 71 A N -1.058 121.790 122.820 0.046 0.000 2.070 71 A HA -0.195 4.133 4.320 0.012 0.000 0.220 71 A C 1.559 179.132 177.584 -0.018 0.000 1.159 71 A CA 1.581 53.649 52.037 0.051 0.000 0.656 71 A CB -0.586 18.489 19.000 0.125 0.000 0.800 71 A HN 0.735 nan 8.150 nan 0.000 0.453 72 H N -2.031 117.045 119.070 0.010 0.000 2.467 72 H HA 0.322 4.886 4.556 0.014 0.000 0.275 72 H C 1.234 176.576 175.328 0.023 0.000 1.131 72 H CA -0.024 56.033 56.048 0.015 0.000 0.989 72 H CB 0.329 30.102 29.762 0.018 0.000 1.696 72 H HN 0.116 nan 8.280 nan 0.000 0.574 73 V N 0.251 120.213 119.914 0.080 0.000 2.380 73 V HA -0.273 3.855 4.120 0.012 0.000 0.251 73 V C 1.275 177.407 176.094 0.063 0.000 1.063 73 V CA 2.245 64.592 62.300 0.078 0.000 1.055 73 V CB 0.067 31.893 31.823 0.005 0.000 0.657 73 V HN 0.557 nan 8.190 nan 0.000 0.455 74 D N -0.802 119.618 120.400 0.032 0.000 2.312 74 D HA -0.046 4.601 4.640 0.012 0.000 0.211 74 D C 1.005 177.328 176.300 0.038 0.000 0.964 74 D CA 1.059 55.073 54.000 0.024 0.000 0.877 74 D CB 0.012 40.812 40.800 0.001 0.000 0.924 74 D HN 0.505 nan 8.370 nan 0.000 0.515 75 D N -0.767 119.674 120.400 0.068 0.000 2.837 75 D HA 0.139 4.787 4.640 0.012 0.000 0.340 75 D C 1.592 177.940 176.300 0.080 0.000 1.451 75 D CA -0.115 53.931 54.000 0.076 0.000 0.798 75 D CB 0.125 40.990 40.800 0.109 0.000 1.169 75 D HN -0.145 nan 8.370 nan 0.000 0.449 76 M N 0.144 119.781 119.600 0.062 0.000 2.082 76 M HA -0.105 4.383 4.480 0.012 0.000 0.258 76 M C -0.771 175.527 176.300 -0.004 0.000 1.069 76 M CA 1.865 57.185 55.300 0.035 0.000 1.102 76 M CB -1.470 31.139 32.600 0.015 0.000 1.336 76 M HN 0.075 nan 8.290 nan 0.000 0.404 77 P HA -0.103 nan 4.420 nan 0.000 0.215 77 P C 0.727 178.019 177.300 -0.013 0.000 1.153 77 P CA 1.439 64.526 63.100 -0.022 0.000 0.853 77 P CB -0.183 31.506 31.700 -0.018 0.000 0.788 78 N N -0.646 118.056 118.700 0.003 0.000 2.080 78 N HA -0.089 4.658 4.740 0.012 0.000 0.189 78 N C 1.820 177.319 175.510 -0.019 0.000 1.036 78 N CA 1.370 54.423 53.050 0.004 0.000 0.846 78 N CB -0.839 37.664 38.487 0.026 0.000 1.015 78 N HN -0.042 nan 8.380 nan 0.000 0.423 79 A N 0.285 123.087 122.820 -0.030 0.000 1.986 79 A HA -0.093 4.234 4.320 0.012 0.000 0.220 79 A C 1.672 179.194 177.584 -0.104 0.000 1.171 79 A CA 1.279 53.237 52.037 -0.131 0.000 0.640 79 A CB -0.504 18.395 19.000 -0.168 0.000 0.811 79 A HN 0.284 nan 8.150 nan 0.000 0.451 80 L N 0.059 121.247 121.223 -0.059 0.000 2.769 80 L HA 0.043 4.390 4.340 0.012 0.000 0.240 80 L C 2.329 179.185 176.870 -0.023 0.000 1.163 80 L CA 0.551 55.364 54.840 -0.045 0.000 0.962 80 L CB 0.077 42.102 42.059 -0.057 0.000 1.258 80 L HN 0.531 nan 8.230 nan 0.000 0.513 81 S N 1.061 116.750 115.700 -0.019 0.000 2.368 81 S HA -0.317 4.161 4.470 0.012 0.000 0.226 81 S C 2.154 176.762 174.600 0.015 0.000 1.044 81 S CA 1.451 59.649 58.200 -0.003 0.000 1.062 81 S CB -0.376 62.825 63.200 0.002 0.000 0.931 81 S HN 0.389 nan 8.310 nan 0.000 0.440 82 A N 1.458 124.290 122.820 0.020 0.000 1.972 82 A HA 0.206 4.534 4.320 0.012 0.000 0.219 82 A C 2.394 180.015 177.584 0.062 0.000 1.169 82 A CA 1.307 53.367 52.037 0.038 0.000 0.635 82 A CB -0.766 18.254 19.000 0.032 0.000 0.810 82 A HN 0.568 nan 8.150 nan 0.000 0.446 83 L N -0.133 121.134 121.223 0.074 0.000 2.156 83 L HA -0.124 4.224 4.340 0.012 0.000 0.208 83 L C 2.972 179.968 176.870 0.210 0.000 1.095 83 L CA 1.515 56.447 54.840 0.153 0.000 0.770 83 L CB -0.231 41.904 42.059 0.127 0.000 0.914 83 L HN 0.633 nan 8.230 nan 0.000 0.439 84 S N -0.948 114.803 115.700 0.085 0.000 2.406 84 S HA -0.169 4.309 4.470 0.012 0.000 0.228 84 S C 1.548 176.164 174.600 0.026 0.000 1.020 84 S CA 1.108 59.336 58.200 0.046 0.000 0.965 84 S CB -0.112 63.074 63.200 -0.022 0.000 0.798 84 S HN 0.350 nan 8.310 nan 0.000 0.488 85 D N 1.326 121.730 120.400 0.007 0.000 2.097 85 D HA -0.026 4.622 4.640 0.012 0.000 0.197 85 D C 1.943 178.220 176.300 -0.039 0.000 0.984 85 D CA 1.003 54.970 54.000 -0.055 0.000 0.826 85 D CB -0.609 40.230 40.800 0.066 0.000 0.973 85 D HN 0.385 nan 8.370 nan 0.000 0.460 86 L N 0.721 121.969 121.223 0.040 0.000 2.013 86 L HA -0.229 4.119 4.340 0.012 0.000 0.212 86 L C 1.996 178.830 176.870 -0.060 0.000 1.073 86 L CA 2.019 56.858 54.840 -0.003 0.000 0.753 86 L CB -0.671 41.380 42.059 -0.012 0.000 0.890 86 L HN 0.081 nan 8.230 nan 0.000 0.432 87 H N -0.970 118.114 119.070 0.023 0.000 2.395 87 H HA 0.086 4.649 4.556 0.010 0.000 0.299 87 H C 2.127 177.390 175.328 -0.107 0.000 1.070 87 H CA 1.377 57.470 56.048 0.074 0.000 1.356 87 H CB -0.336 29.583 29.762 0.262 0.000 1.401 87 H HN 0.499 nan 8.280 nan 0.000 0.524 88 A N 0.128 122.877 122.820 -0.119 0.000 1.968 88 A HA -0.129 4.198 4.320 0.012 0.000 0.217 88 A C 1.271 178.613 177.584 -0.404 0.000 1.169 88 A CA 1.449 53.162 52.037 -0.539 0.000 0.638 88 A CB -0.098 18.620 19.000 -0.470 0.000 0.812 88 A HN 0.425 nan 8.150 nan 0.000 0.446 89 H N -2.008 116.993 119.070 -0.115 0.000 2.740 89 H HA 0.268 4.829 4.556 0.008 0.000 0.265 89 H C 1.563 176.837 175.328 -0.089 0.000 0.978 89 H CA 1.026 57.018 56.048 -0.094 0.000 1.198 89 H CB 0.501 30.234 29.762 -0.049 0.000 1.467 89 H HN 0.586 nan 8.280 nan 0.000 0.511 90 K N 0.155 120.556 120.400 0.002 0.000 2.448 90 K HA 0.184 4.512 4.320 0.012 0.000 0.220 90 K C 1.665 178.223 176.600 -0.069 0.000 1.259 90 K CA -0.012 56.255 56.287 -0.033 0.000 0.810 90 K CB 0.232 32.706 32.500 -0.042 0.000 1.540 90 K HN -0.056 nan 8.250 nan 0.000 0.434 91 L N 1.294 122.454 121.223 -0.106 0.000 2.056 91 L HA 0.030 4.378 4.340 0.012 0.000 0.207 91 L C 0.344 177.201 176.870 -0.022 0.000 1.078 91 L CA 0.881 55.661 54.840 -0.101 0.000 0.749 91 L CB -0.343 41.589 42.059 -0.211 0.000 0.901 91 L HN 0.297 nan 8.230 nan 0.000 0.433 92 R N -0.243 120.220 120.500 -0.060 0.000 3.264 92 R HA -0.137 4.210 4.340 0.012 0.000 0.251 92 R C -0.779 175.599 176.300 0.130 0.000 0.971 92 R CA -0.186 55.856 56.100 -0.098 0.000 0.658 92 R CB -2.055 28.190 30.300 -0.091 0.000 1.095 92 R HN 0.090 nan 8.270 nan 0.000 0.443 93 V N 0.984 121.025 119.914 0.212 0.000 2.530 93 V HA 0.037 4.165 4.120 0.012 0.000 0.282 93 V C 1.117 177.403 176.094 0.320 0.000 1.048 93 V CA -0.325 62.008 62.300 0.055 0.000 0.997 93 V CB 1.402 33.103 31.823 -0.204 0.000 0.987 93 V HN 0.241 nan 8.190 nan 0.000 0.477 94 D N 6.223 126.788 120.400 0.275 0.000 2.425 94 D HA 0.067 4.714 4.640 0.012 0.000 0.247 94 D C -1.566 174.880 176.300 0.244 0.000 1.147 94 D CA -1.285 52.898 54.000 0.304 0.000 0.879 94 D CB 1.954 42.917 40.800 0.272 0.000 1.179 94 D HN 0.247 nan 8.370 nan 0.000 0.456 95 P HA -0.193 nan 4.420 nan 0.000 0.218 95 P C 1.512 178.910 177.300 0.164 0.000 1.150 95 P CA 0.684 63.853 63.100 0.115 0.000 0.841 95 P CB 0.259 31.916 31.700 -0.072 0.000 0.784 96 V N -0.787 119.185 119.914 0.097 0.000 2.568 96 V HA -0.248 3.879 4.120 0.012 0.000 0.253 96 V C 1.654 177.755 176.094 0.012 0.000 1.072 96 V CA 2.056 64.382 62.300 0.043 0.000 1.084 96 V CB -1.462 30.383 31.823 0.036 0.000 0.676 96 V HN 0.204 nan 8.190 nan 0.000 0.469 97 N N -0.486 118.217 118.700 0.005 0.000 2.457 97 N HA 0.012 4.759 4.740 0.012 0.000 0.180 97 N C 1.464 176.844 175.510 -0.216 0.000 1.050 97 N CA 0.681 53.652 53.050 -0.132 0.000 0.906 97 N CB -0.222 38.143 38.487 -0.203 0.000 0.968 97 N HN 0.427 nan 8.380 nan 0.000 0.445 98 F N 1.376 121.256 119.950 -0.117 0.000 2.234 98 F HA -0.040 4.494 4.527 0.012 0.000 0.299 98 F C 1.968 177.700 175.800 -0.114 0.000 1.087 98 F CA 0.985 58.910 58.000 -0.126 0.000 1.340 98 F CB -0.018 38.886 39.000 -0.161 0.000 1.031 98 F HN -0.035 nan 8.300 nan 0.000 0.500 99 K N 0.191 120.611 120.400 0.033 0.000 2.103 99 K HA -0.067 4.261 4.320 0.012 0.000 0.204 99 K C 1.933 178.481 176.600 -0.085 0.000 1.052 99 K CA 1.081 57.355 56.287 -0.023 0.000 0.945 99 K CB -0.305 32.164 32.500 -0.052 0.000 0.722 99 K HN 0.272 nan 8.250 nan 0.000 0.443 100 L N 0.609 121.709 121.223 -0.204 0.000 2.056 100 L HA -0.163 4.185 4.340 0.012 0.000 0.207 100 L C 2.375 179.170 176.870 -0.126 0.000 1.078 100 L CA 0.563 55.185 54.840 -0.363 0.000 0.749 100 L CB -0.532 41.134 42.059 -0.656 0.000 0.901 100 L HN 0.136 nan 8.230 nan 0.000 0.433 101 L N -0.604 120.552 121.223 -0.111 0.000 2.093 101 L HA -0.113 4.235 4.340 0.012 0.000 0.208 101 L C 2.543 179.409 176.870 -0.007 0.000 1.085 101 L CA 1.600 56.397 54.840 -0.072 0.000 0.755 101 L CB -0.568 41.419 42.059 -0.121 0.000 0.904 101 L HN 0.070 nan 8.230 nan 0.000 0.435 102 S N -1.005 114.705 115.700 0.018 0.000 2.353 102 S HA -0.294 4.183 4.470 0.012 0.000 0.222 102 S C 1.960 176.620 174.600 0.101 0.000 1.035 102 S CA 1.577 59.812 58.200 0.057 0.000 1.025 102 S CB -0.610 62.625 63.200 0.058 0.000 0.902 102 S HN 0.812 nan 8.310 nan 0.000 0.440 103 H N 0.507 119.594 119.070 0.029 0.000 2.352 103 H HA -0.085 4.478 4.556 0.012 0.000 0.299 103 H C 2.108 177.474 175.328 0.063 0.000 1.097 103 H CA 1.882 57.969 56.048 0.065 0.000 1.311 103 H CB -0.815 28.987 29.762 0.066 0.000 1.377 103 H HN 0.376 nan 8.280 nan 0.000 0.504 104 C N 0.194 119.452 119.300 -0.070 0.000 2.422 104 C HA -0.055 4.413 4.460 0.012 0.000 0.279 104 C C 2.741 177.665 174.990 -0.111 0.000 1.305 104 C CA 0.488 59.427 59.018 -0.132 0.000 1.757 104 C CB -1.041 26.688 27.740 -0.018 0.000 1.962 104 C HN 0.565 nan 8.230 nan 0.000 0.499 105 L N 0.286 121.490 121.223 -0.032 0.000 2.109 105 L HA -0.007 4.340 4.340 0.012 0.000 0.207 105 L C 2.324 179.198 176.870 0.007 0.000 1.086 105 L CA 1.618 56.475 54.840 0.028 0.000 0.760 105 L CB -1.312 40.812 42.059 0.108 0.000 0.910 105 L HN 0.374 nan 8.230 nan 0.000 0.437 106 L N -1.576 119.640 121.223 -0.011 0.000 2.056 106 L HA -0.188 4.160 4.340 0.012 0.000 0.207 106 L C 2.492 179.188 176.870 -0.289 0.000 1.078 106 L CA 0.682 55.500 54.840 -0.037 0.000 0.749 106 L CB -0.470 41.627 42.059 0.062 0.000 0.901 106 L HN 0.041 nan 8.230 nan 0.000 0.433 107 V N -0.580 119.140 119.914 -0.323 0.000 2.343 107 V HA -0.280 3.848 4.120 0.012 0.000 0.247 107 V C 2.549 178.431 176.094 -0.352 0.000 1.051 107 V CA 2.291 64.364 62.300 -0.378 0.000 1.036 107 V CB -0.738 30.863 31.823 -0.369 0.000 0.654 107 V HN 0.478 nan 8.190 nan 0.000 0.451 108 T N 0.378 114.775 114.554 -0.260 0.000 2.746 108 T HA -0.138 4.220 4.350 0.012 0.000 0.267 108 T C 1.866 176.372 174.700 -0.323 0.000 1.039 108 T CA 1.544 63.502 62.100 -0.235 0.000 1.142 108 T CB -0.259 68.524 68.868 -0.141 0.000 0.866 108 T HN 0.296 nan 8.240 nan 0.000 0.444 109 L N 0.596 121.644 121.223 -0.292 0.000 2.044 109 L HA -0.016 4.331 4.340 0.012 0.000 0.205 109 L C 3.085 179.691 176.870 -0.440 0.000 1.075 109 L CA 1.085 55.765 54.840 -0.267 0.000 0.747 109 L CB -0.709 41.335 42.059 -0.024 0.000 0.903 109 L HN 0.229 nan 8.230 nan 0.000 0.435 110 A N 0.175 122.482 122.820 -0.855 0.000 1.948 110 A HA -0.239 4.088 4.320 0.012 0.000 0.220 110 A C 2.427 179.691 177.584 -0.533 0.000 1.177 110 A CA 2.029 53.384 52.037 -1.137 0.000 0.636 110 A CB -0.649 17.531 19.000 -1.367 0.000 0.815 110 A HN 0.439 nan 8.150 nan 0.000 0.449 111 A N -2.508 120.037 122.820 -0.459 0.000 2.016 111 A HA -0.018 4.310 4.320 0.012 0.000 0.217 111 A C 2.006 179.323 177.584 -0.446 0.000 1.162 111 A CA 1.237 53.027 52.037 -0.412 0.000 0.662 111 A CB -0.524 18.212 19.000 -0.440 0.000 0.812 111 A HN 0.645 nan 8.150 nan 0.000 0.450 112 H N -1.263 117.608 119.070 -0.332 0.000 2.516 112 H HA 0.304 4.868 4.556 0.013 0.000 0.284 112 H C 0.018 175.267 175.328 -0.133 0.000 0.999 112 H CA 0.634 56.517 56.048 -0.276 0.000 1.303 112 H CB 0.342 29.765 29.762 -0.565 0.000 1.452 112 H HN 0.281 nan 8.280 nan 0.000 0.530 113 L N 2.811 124.024 121.223 -0.016 0.000 2.709 113 L HA 0.190 4.537 4.340 0.012 0.000 0.236 113 L C -1.706 175.197 176.870 0.055 0.000 1.266 113 L CA -1.482 53.389 54.840 0.052 0.000 0.987 113 L CB 1.473 43.589 42.059 0.096 0.000 1.306 113 L HN -0.021 nan 8.230 nan 0.000 0.467 114 P HA -0.208 nan 4.420 nan 0.000 0.213 114 P C 1.589 178.945 177.300 0.092 0.000 1.170 114 P CA 1.470 64.595 63.100 0.041 0.000 0.898 114 P CB 0.380 32.083 31.700 0.005 0.000 0.787 115 A N -0.200 122.662 122.820 0.070 0.000 1.978 115 A HA -0.214 4.114 4.320 0.012 0.000 0.220 115 A C 2.006 179.641 177.584 0.085 0.000 1.170 115 A CA 1.921 53.999 52.037 0.068 0.000 0.636 115 A CB -1.192 17.838 19.000 0.050 0.000 0.810 115 A HN 0.176 nan 8.150 nan 0.000 0.448 116 E N -1.818 118.447 120.200 0.110 0.000 2.385 116 E HA 0.124 4.481 4.350 0.012 0.000 0.194 116 E C 0.212 176.902 176.600 0.150 0.000 1.013 116 E CA -0.035 56.434 56.400 0.114 0.000 0.866 116 E CB -0.053 29.717 29.700 0.116 0.000 0.832 116 E HN 0.542 nan 8.360 nan 0.000 0.500 117 F N 2.583 122.549 119.950 0.027 0.000 2.640 117 F HA 0.129 4.664 4.527 0.012 0.000 0.354 117 F C 0.228 176.058 175.800 0.049 0.000 1.213 117 F CA -0.521 57.496 58.000 0.028 0.000 1.314 117 F CB -0.549 38.442 39.000 -0.016 0.000 1.679 117 F HN -0.200 nan 8.300 nan 0.000 0.622 118 T N 0.652 115.165 114.554 -0.069 0.000 2.849 118 T HA 0.259 4.617 4.350 0.012 0.000 0.284 118 T C -1.584 173.014 174.700 -0.169 0.000 1.004 118 T CA -1.679 60.382 62.100 -0.065 0.000 1.021 118 T CB 1.198 70.049 68.868 -0.028 0.000 1.013 118 T HN 0.075 nan 8.240 nan 0.000 0.527 119 P HA -0.103 nan 4.420 nan 0.000 0.217 119 P C 1.501 178.733 177.300 -0.113 0.000 1.151 119 P CA 1.611 64.657 63.100 -0.090 0.000 0.849 119 P CB -0.242 31.430 31.700 -0.046 0.000 0.787 120 A N -1.239 121.531 122.820 -0.085 0.000 2.016 120 A HA -0.048 4.279 4.320 0.012 0.000 0.217 120 A C 2.185 179.724 177.584 -0.074 0.000 1.162 120 A CA 1.097 53.092 52.037 -0.070 0.000 0.662 120 A CB -1.287 17.686 19.000 -0.043 0.000 0.812 120 A HN 0.033 nan 8.150 nan 0.000 0.450 121 V N -0.729 119.124 119.914 -0.102 0.000 2.591 121 V HA -0.216 3.912 4.120 0.012 0.000 0.249 121 V C 2.314 178.328 176.094 -0.134 0.000 1.053 121 V CA 1.966 64.210 62.300 -0.093 0.000 1.068 121 V CB -1.011 30.767 31.823 -0.074 0.000 0.689 121 V HN 0.852 nan 8.190 nan 0.000 0.462 122 H N 0.473 119.261 119.070 -0.469 0.000 2.326 122 H HA -0.137 4.426 4.556 0.012 0.000 0.301 122 H C 2.304 177.529 175.328 -0.171 0.000 1.081 122 H CA 1.330 57.041 56.048 -0.561 0.000 1.334 122 H CB 0.116 29.383 29.762 -0.825 0.000 1.385 122 H HN 0.388 nan 8.280 nan 0.000 0.504 123 A N 0.410 123.180 122.820 -0.083 0.000 1.873 123 A HA -0.221 4.107 4.320 0.012 0.000 0.218 123 A C 2.597 180.190 177.584 0.014 0.000 1.193 123 A CA 2.143 54.135 52.037 -0.076 0.000 0.629 123 A CB -0.999 17.947 19.000 -0.090 0.000 0.826 123 A HN 0.519 nan 8.150 nan 0.000 0.447 124 S N -0.428 115.282 115.700 0.017 0.000 2.382 124 S HA -0.042 4.435 4.470 0.012 0.000 0.228 124 S C 1.777 176.448 174.600 0.117 0.000 1.027 124 S CA 1.350 59.578 58.200 0.046 0.000 0.991 124 S CB -0.379 62.828 63.200 0.012 0.000 0.823 124 S HN 0.481 nan 8.310 nan 0.000 0.469 125 L N 0.871 122.185 121.223 0.151 0.000 2.156 125 L HA -0.083 4.264 4.340 0.012 0.000 0.208 125 L C 2.272 179.308 176.870 0.276 0.000 1.095 125 L CA 1.121 56.114 54.840 0.255 0.000 0.770 125 L CB -0.407 41.822 42.059 0.284 0.000 0.914 125 L HN 0.262 nan 8.230 nan 0.000 0.439 126 D N 0.215 120.753 120.400 0.229 0.000 2.117 126 D HA -0.192 4.456 4.640 0.012 0.000 0.198 126 D C 2.148 178.519 176.300 0.118 0.000 0.982 126 D CA 1.278 55.391 54.000 0.189 0.000 0.828 126 D CB 0.217 41.127 40.800 0.185 0.000 0.967 126 D HN 0.072 nan 8.370 nan 0.000 0.464 127 K N -0.874 119.590 120.400 0.107 0.000 2.148 127 K HA -0.102 4.225 4.320 0.012 0.000 0.204 127 K C 1.930 178.587 176.600 0.095 0.000 1.050 127 K CA 0.798 57.129 56.287 0.074 0.000 0.942 127 K CB -0.246 32.293 32.500 0.064 0.000 0.724 127 K HN 0.226 nan 8.250 nan 0.000 0.446 128 F N 1.555 121.503 119.950 -0.004 0.000 2.163 128 F HA -0.083 4.451 4.527 0.011 0.000 0.297 128 F C 1.607 177.385 175.800 -0.037 0.000 1.094 128 F CA 1.163 59.147 58.000 -0.027 0.000 1.290 128 F CB -0.170 38.812 39.000 -0.031 0.000 1.017 128 F HN -0.143 nan 8.300 nan 0.000 0.483 129 L N 0.066 121.164 121.223 -0.208 0.000 2.201 129 L HA -0.118 4.229 4.340 0.012 0.000 0.212 129 L C 2.727 179.467 176.870 -0.218 0.000 1.105 129 L CA 0.916 55.577 54.840 -0.298 0.000 0.775 129 L CB -1.077 40.941 42.059 -0.069 0.000 0.913 129 L HN 0.282 nan 8.230 nan 0.000 0.440 130 A N -0.393 122.352 122.820 -0.126 0.000 1.930 130 A HA -0.138 4.189 4.320 0.012 0.000 0.217 130 A C 2.471 179.959 177.584 -0.161 0.000 1.175 130 A CA 1.844 53.815 52.037 -0.110 0.000 0.627 130 A CB -0.396 18.571 19.000 -0.054 0.000 0.815 130 A HN 0.405 nan 8.150 nan 0.000 0.443 131 S N -0.241 115.356 115.700 -0.172 0.000 2.414 131 S HA -0.057 4.420 4.470 0.012 0.000 0.227 131 S C 1.791 176.247 174.600 -0.240 0.000 1.022 131 S CA 1.071 59.172 58.200 -0.166 0.000 0.958 131 S CB -0.420 62.721 63.200 -0.098 0.000 0.797 131 S HN 0.294 nan 8.310 nan 0.000 0.493 132 V N 2.331 122.029 119.914 -0.359 0.000 2.287 132 V HA -0.190 3.937 4.120 0.012 0.000 0.248 132 V C 2.533 178.432 176.094 -0.326 0.000 1.053 132 V CA 2.068 64.146 62.300 -0.369 0.000 1.027 132 V CB -1.072 30.453 31.823 -0.497 0.000 0.646 132 V HN 0.455 nan 8.190 nan 0.000 0.447 133 S N -0.521 114.991 115.700 -0.313 0.000 2.383 133 S HA -0.230 4.248 4.470 0.012 0.000 0.229 133 S C 2.063 176.361 174.600 -0.503 0.000 1.030 133 S CA 2.017 59.966 58.200 -0.419 0.000 1.002 133 S CB -0.452 62.608 63.200 -0.234 0.000 0.829 133 S HN 0.684 nan 8.310 nan 0.000 0.467 134 T N 2.066 116.420 114.554 -0.334 0.000 2.674 134 T HA -0.059 4.298 4.350 0.012 0.000 0.265 134 T C 1.972 176.498 174.700 -0.290 0.000 1.039 134 T CA 1.292 63.219 62.100 -0.288 0.000 1.150 134 T CB -0.461 68.293 68.868 -0.190 0.000 0.864 134 T HN 0.176 nan 8.240 nan 0.000 0.427 135 V N 1.692 121.458 119.914 -0.247 0.000 2.324 135 V HA -0.160 3.967 4.120 0.012 0.000 0.250 135 V C 2.452 178.400 176.094 -0.243 0.000 1.060 135 V CA 1.591 63.769 62.300 -0.203 0.000 1.042 135 V CB -0.643 31.082 31.823 -0.164 0.000 0.650 135 V HN 0.463 nan 8.190 nan 0.000 0.450 136 L N 0.407 121.416 121.223 -0.357 0.000 2.291 136 L HA -0.083 4.264 4.340 0.012 0.000 0.214 136 L C 2.186 178.787 176.870 -0.450 0.000 1.120 136 L CA 1.769 56.367 54.840 -0.403 0.000 0.799 136 L CB -0.638 41.079 42.059 -0.570 0.000 0.925 136 L HN 0.599 nan 8.230 nan 0.000 0.446 137 T N -5.548 108.638 114.554 -0.612 0.000 3.092 137 T HA 0.064 4.422 4.350 0.012 0.000 0.258 137 T C 1.650 176.122 174.700 -0.379 0.000 1.031 137 T CA 0.351 61.979 62.100 -0.787 0.000 0.925 137 T CB 0.168 68.410 68.868 -1.043 0.000 1.036 137 T HN 0.244 nan 8.240 nan 0.000 0.544 138 S N 2.547 118.118 115.700 -0.214 0.000 2.419 138 S HA -0.034 4.443 4.470 0.012 0.000 0.233 138 S C 1.350 175.936 174.600 -0.023 0.000 1.016 138 S CA 0.423 58.556 58.200 -0.111 0.000 0.974 138 S CB -0.442 62.702 63.200 -0.095 0.000 0.786 138 S HN 0.637 nan 8.310 nan 0.000 0.492 139 K N -0.155 120.262 120.400 0.027 0.000 2.593 139 K HA 0.303 4.630 4.320 0.012 0.000 0.208 139 K C -0.002 176.669 176.600 0.118 0.000 1.051 139 K CA -0.280 56.038 56.287 0.051 0.000 1.111 139 K CB 0.037 32.530 32.500 -0.013 0.000 0.849 139 K HN 0.147 nan 8.250 nan 0.000 0.479 140 Y N 2.155 122.416 120.300 -0.066 0.000 2.352 140 Y HA -0.102 4.455 4.550 0.011 0.000 0.292 140 Y C 0.916 176.831 175.900 0.025 0.000 1.136 140 Y CA 0.654 58.737 58.100 -0.028 0.000 1.227 140 Y CB 0.172 38.615 38.460 -0.028 0.000 0.991 140 Y HN 0.169 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.599 120.500 0.165 0.000 2.786 141 R HA 0.000 4.347 4.340 0.012 0.000 0.208 141 R CA 0.000 56.164 56.100 0.107 0.000 0.921 141 R CB 0.000 30.356 30.300 0.094 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535