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 4hhb_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 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 3.286 124.525 121.223 0.026 0.000 2.265 2 L HA 0.587 4.917 4.340 -0.016 0.000 0.288 2 L C 1.108 177.987 176.870 0.015 0.000 1.058 2 L CA 0.572 55.431 54.840 0.033 0.000 0.809 2 L CB 1.262 43.358 42.059 0.061 0.000 1.179 2 L HN 1.123 nan 8.230 nan 0.000 0.429 3 S N 6.027 121.733 115.700 0.011 0.000 2.641 3 S HA 0.261 4.721 4.470 -0.016 0.000 0.251 3 S C -1.918 172.682 174.600 0.001 0.000 1.332 3 S CA -0.519 57.683 58.200 0.003 0.000 0.968 3 S CB 0.169 63.369 63.200 -0.000 0.000 0.987 3 S HN 0.493 nan 8.310 nan 0.000 0.587 4 P HA 0.418 nan 4.420 nan 0.000 0.275 4 P C 0.633 177.925 177.300 -0.012 0.000 1.310 4 P CA 0.453 63.548 63.100 -0.007 0.000 0.904 4 P CB 0.152 31.848 31.700 -0.008 0.000 1.381 5 A N -0.443 122.371 122.820 -0.010 0.000 2.081 5 A HA -0.058 4.252 4.320 -0.016 0.000 0.214 5 A C 1.757 179.332 177.584 -0.016 0.000 1.158 5 A CA 0.960 52.990 52.037 -0.013 0.000 0.724 5 A CB -0.702 18.291 19.000 -0.011 0.000 0.826 5 A HN 0.024 nan 8.150 nan 0.000 0.463 6 D N 1.151 121.545 120.400 -0.011 0.000 2.126 6 D HA -0.209 4.422 4.640 -0.016 0.000 0.190 6 D C 1.692 177.970 176.300 -0.038 0.000 1.001 6 D CA 1.785 55.778 54.000 -0.011 0.000 0.841 6 D CB -0.334 40.472 40.800 0.010 0.000 0.949 6 D HN 0.538 nan 8.370 nan 0.000 0.446 7 K N 0.201 120.581 120.400 -0.033 0.000 2.211 7 K HA -0.096 4.214 4.320 -0.016 0.000 0.204 7 K C 2.154 178.708 176.600 -0.077 0.000 1.047 7 K CA 1.187 57.434 56.287 -0.068 0.000 0.935 7 K CB -0.308 32.165 32.500 -0.045 0.000 0.728 7 K HN 0.075 nan 8.250 nan 0.000 0.452 8 T N 1.549 116.078 114.554 -0.042 0.000 2.746 8 T HA -0.111 4.229 4.350 -0.016 0.000 0.267 8 T C 1.564 176.246 174.700 -0.031 0.000 1.039 8 T CA 1.380 63.460 62.100 -0.033 0.000 1.142 8 T CB -0.260 68.596 68.868 -0.020 0.000 0.866 8 T HN 0.245 nan 8.240 nan 0.000 0.444 9 N N 1.038 119.718 118.700 -0.032 0.000 2.043 9 N HA -0.083 4.648 4.740 -0.016 0.000 0.193 9 N C 2.047 177.542 175.510 -0.024 0.000 1.037 9 N CA 0.959 53.996 53.050 -0.022 0.000 0.851 9 N CB -0.918 37.558 38.487 -0.018 0.000 1.027 9 N HN 0.208 nan 8.380 nan 0.000 0.422 10 V N 1.783 121.642 119.914 -0.091 0.000 2.295 10 V HA -0.193 3.918 4.120 -0.016 0.000 0.246 10 V C 2.142 178.188 176.094 -0.081 0.000 1.049 10 V CA 1.549 63.736 62.300 -0.188 0.000 1.024 10 V CB -0.392 31.142 31.823 -0.481 0.000 0.648 10 V HN 0.327 nan 8.190 nan 0.000 0.447 11 K N -0.080 120.263 120.400 -0.095 0.000 2.362 11 K HA 0.032 4.343 4.320 -0.016 0.000 0.200 11 K C 1.564 178.189 176.600 0.041 0.000 1.046 11 K CA 1.153 57.422 56.287 -0.029 0.000 0.952 11 K CB -0.094 32.381 32.500 -0.042 0.000 0.753 11 K HN 0.493 nan 8.250 nan 0.000 0.466 12 A N -0.193 122.648 122.820 0.035 0.000 2.508 12 A HA 0.384 4.695 4.320 -0.016 0.000 0.257 12 A C 1.572 179.199 177.584 0.073 0.000 1.226 12 A CA 0.221 52.287 52.037 0.048 0.000 0.947 12 A CB 0.306 19.324 19.000 0.030 0.000 1.079 12 A HN 0.181 nan 8.150 nan 0.000 0.531 13 A N -0.932 121.954 122.820 0.110 0.000 1.935 13 A HA 0.005 4.316 4.320 -0.016 0.000 0.214 13 A C 1.839 179.537 177.584 0.191 0.000 1.178 13 A CA 0.833 52.958 52.037 0.146 0.000 0.640 13 A CB -0.618 18.490 19.000 0.180 0.000 0.825 13 A HN 0.790 nan 8.150 nan 0.000 0.447 14 W N 0.802 122.097 121.300 -0.008 0.000 2.595 14 W HA -0.036 4.614 4.660 -0.016 0.000 0.257 14 W C 1.744 178.268 176.519 0.008 0.000 1.267 14 W CA 0.901 58.251 57.345 0.008 0.000 1.300 14 W CB 0.112 29.543 29.460 -0.049 0.000 1.120 14 W HN 0.405 nan 8.180 nan 0.000 0.618 15 G N 0.812 109.689 108.800 0.129 0.000 2.439 15 G HA2 -0.258 3.693 3.960 -0.016 0.000 0.212 15 G HA3 -0.258 3.693 3.960 -0.016 0.000 0.212 15 G C 1.297 176.177 174.900 -0.034 0.000 1.199 15 G CA 1.174 46.300 45.100 0.042 0.000 0.807 15 G HN 0.065 nan 8.290 nan 0.000 0.537 16 K N -0.134 120.255 120.400 -0.017 0.000 2.635 16 K HA -0.299 4.011 4.320 -0.016 0.000 0.203 16 K C 2.337 178.899 176.600 -0.063 0.000 0.873 16 K CA 2.303 58.579 56.287 -0.018 0.000 0.919 16 K CB -1.134 31.382 32.500 0.027 0.000 1.309 16 K HN 0.184 nan 8.250 nan 0.000 0.542 17 V N -1.169 118.607 119.914 -0.229 0.000 2.287 17 V HA -0.191 3.920 4.120 -0.016 0.000 0.248 17 V C 1.999 177.891 176.094 -0.337 0.000 1.053 17 V CA 1.944 64.016 62.300 -0.380 0.000 1.027 17 V CB -1.543 29.840 31.823 -0.734 0.000 0.646 17 V HN 0.775 nan 8.190 nan 0.000 0.447 18 G N 0.306 108.890 108.800 -0.360 0.000 2.665 18 G HA2 -0.360 3.590 3.960 -0.016 0.000 0.326 18 G HA3 -0.360 3.590 3.960 -0.016 0.000 0.326 18 G C 0.924 175.628 174.900 -0.327 0.000 1.231 18 G CA 0.905 45.861 45.100 -0.239 0.000 0.992 18 G HN 1.384 nan 8.290 nan 0.000 0.549 19 A N -1.415 121.187 122.820 -0.363 0.000 2.465 19 A HA 0.510 4.821 4.320 -0.016 0.000 0.255 19 A C 1.344 178.557 177.584 -0.619 0.000 1.274 19 A CA 1.020 52.838 52.037 -0.364 0.000 0.920 19 A CB 0.020 18.808 19.000 -0.354 0.000 1.033 19 A HN 0.634 nan 8.150 nan 0.000 0.516 20 H N -0.683 118.097 119.070 -0.483 0.000 2.529 20 H HA 0.383 4.930 4.556 -0.016 0.000 0.277 20 H C 2.039 176.903 175.328 -0.774 0.000 1.004 20 H CA 0.280 55.895 56.048 -0.723 0.000 1.167 20 H CB 0.004 29.043 29.762 -1.204 0.000 1.445 20 H HN 0.523 nan 8.280 nan 0.000 0.554 21 A N 0.928 123.457 122.820 -0.485 0.000 1.849 21 A HA -0.208 4.102 4.320 -0.016 0.000 0.216 21 A C 2.745 180.244 177.584 -0.142 0.000 1.225 21 A CA 2.081 53.908 52.037 -0.350 0.000 0.653 21 A CB -1.368 17.488 19.000 -0.241 0.000 0.844 21 A HN 0.452 nan 8.150 nan 0.000 0.453 22 G N -0.725 108.007 108.800 -0.113 0.000 2.759 22 G HA2 -0.437 3.514 3.960 -0.016 0.000 0.224 22 G HA3 -0.437 3.514 3.960 -0.016 0.000 0.224 22 G C 1.481 176.364 174.900 -0.029 0.000 1.173 22 G CA 1.736 46.808 45.100 -0.047 0.000 0.770 22 G HN 0.763 nan 8.290 nan 0.000 0.626 23 E N -0.652 119.508 120.200 -0.068 0.000 2.097 23 E HA -0.173 4.167 4.350 -0.016 0.000 0.196 23 E C 2.212 178.880 176.600 0.114 0.000 1.000 23 E CA 1.104 57.508 56.400 0.007 0.000 0.804 23 E CB -0.298 29.387 29.700 -0.025 0.000 0.740 23 E HN 0.767 nan 8.360 nan 0.000 0.454 24 Y N -0.256 119.970 120.300 -0.123 0.000 2.200 24 Y HA -0.133 4.408 4.550 -0.016 0.000 0.290 24 Y C 2.540 178.410 175.900 -0.049 0.000 1.137 24 Y CA 0.160 58.165 58.100 -0.157 0.000 1.163 24 Y CB -0.374 37.974 38.460 -0.186 0.000 0.988 24 Y HN 0.250 nan 8.280 nan 0.000 0.518 25 G N 0.637 109.524 108.800 0.146 0.000 2.681 25 G HA2 -0.435 3.515 3.960 -0.016 0.000 0.220 25 G HA3 -0.435 3.515 3.960 -0.016 0.000 0.220 25 G C 1.825 176.758 174.900 0.056 0.000 1.210 25 G CA 1.636 46.793 45.100 0.094 0.000 0.783 25 G HN 0.481 nan 8.290 nan 0.000 0.609 26 A N 0.517 123.370 122.820 0.055 0.000 1.892 26 A HA -0.150 4.160 4.320 -0.016 0.000 0.218 26 A C 2.244 179.858 177.584 0.049 0.000 1.188 26 A CA 2.332 54.400 52.037 0.053 0.000 0.631 26 A CB -0.638 18.395 19.000 0.054 0.000 0.822 26 A HN 0.577 nan 8.150 nan 0.000 0.447 27 E N -0.295 119.945 120.200 0.067 0.000 2.077 27 E HA -0.102 4.238 4.350 -0.016 0.000 0.193 27 E C 2.156 178.759 176.600 0.005 0.000 0.989 27 E CA 1.015 57.452 56.400 0.060 0.000 0.800 27 E CB -0.298 29.452 29.700 0.084 0.000 0.746 27 E HN 0.537 nan 8.360 nan 0.000 0.452 28 A N 1.402 124.218 122.820 -0.005 0.000 1.873 28 A HA -0.227 4.083 4.320 -0.016 0.000 0.218 28 A C 2.232 179.746 177.584 -0.117 0.000 1.193 28 A CA 1.755 53.767 52.037 -0.041 0.000 0.629 28 A CB -0.956 18.039 19.000 -0.009 0.000 0.826 28 A HN 0.337 nan 8.150 nan 0.000 0.447 29 L N -0.920 120.219 121.223 -0.141 0.000 2.012 29 L HA -0.265 4.066 4.340 -0.016 0.000 0.210 29 L C 2.701 179.248 176.870 -0.539 0.000 1.073 29 L CA 2.050 56.635 54.840 -0.425 0.000 0.748 29 L CB -0.708 41.200 42.059 -0.252 0.000 0.891 29 L HN 0.649 nan 8.230 nan 0.000 0.431 30 E N 0.532 120.654 120.200 -0.130 0.000 2.097 30 E HA -0.278 4.062 4.350 -0.016 0.000 0.196 30 E C 2.335 178.931 176.600 -0.007 0.000 1.000 30 E CA 1.447 57.869 56.400 0.037 0.000 0.804 30 E CB 0.046 29.834 29.700 0.148 0.000 0.740 30 E HN 0.374 nan 8.360 nan 0.000 0.454 31 R N -0.059 120.411 120.500 -0.051 0.000 2.083 31 R HA -0.156 4.175 4.340 -0.016 0.000 0.237 31 R C 2.600 178.884 176.300 -0.026 0.000 1.137 31 R CA 1.922 57.997 56.100 -0.042 0.000 0.951 31 R CB -0.402 29.871 30.300 -0.046 0.000 0.851 31 R HN 0.358 nan 8.270 nan 0.000 0.434 32 M N 0.109 119.668 119.600 -0.069 0.000 2.117 32 M HA -0.149 4.321 4.480 -0.016 0.000 0.262 32 M C 1.366 177.726 176.300 0.099 0.000 1.065 32 M CA 1.716 57.052 55.300 0.060 0.000 1.114 32 M CB -0.020 32.524 32.600 -0.093 0.000 1.361 32 M HN 0.019 nan 8.290 nan 0.000 0.408 33 F N 0.639 120.642 119.950 0.089 0.000 2.202 33 F HA -0.192 4.325 4.527 -0.017 0.000 0.301 33 F C 2.014 177.833 175.800 0.032 0.000 1.082 33 F CA 1.204 59.239 58.000 0.059 0.000 1.313 33 F CB -1.069 37.944 39.000 0.021 0.000 1.024 33 F HN 0.189 nan 8.300 nan 0.000 0.495 34 L N -1.970 119.347 121.223 0.158 0.000 2.168 34 L HA -0.038 4.293 4.340 -0.016 0.000 0.203 34 L C 2.316 179.141 176.870 -0.074 0.000 1.078 34 L CA 0.746 55.614 54.840 0.046 0.000 0.780 34 L CB -0.484 41.582 42.059 0.012 0.000 0.939 34 L HN -0.082 nan 8.230 nan 0.000 0.451 35 S N -0.953 114.614 115.700 -0.223 0.000 2.458 35 S HA 0.141 4.602 4.470 -0.016 0.000 0.223 35 S C 0.154 174.253 174.600 -0.835 0.000 1.019 35 S CA 0.438 58.316 58.200 -0.538 0.000 0.937 35 S CB 0.148 62.795 63.200 -0.921 0.000 0.788 35 S HN 0.143 nan 8.310 nan 0.000 0.511 36 F N 1.323 121.333 119.950 0.099 0.000 2.564 36 F HA 0.383 4.918 4.527 0.013 0.000 0.368 36 F C -2.194 173.696 175.800 0.150 0.000 1.127 36 F CA -2.112 55.953 58.000 0.109 0.000 1.170 36 F CB 1.537 40.599 39.000 0.103 0.000 1.397 36 F HN -0.068 nan 8.300 nan 0.000 0.493 37 P HA -0.098 nan 4.420 nan 0.000 0.226 37 P C 1.545 178.968 177.300 0.205 0.000 1.153 37 P CA 1.142 64.355 63.100 0.189 0.000 0.777 37 P CB -0.208 31.556 31.700 0.106 0.000 0.794 38 T N -3.011 111.674 114.554 0.219 0.000 2.962 38 T HA -0.122 4.218 4.350 -0.016 0.000 0.270 38 T C 1.660 176.513 174.700 0.256 0.000 1.088 38 T CA 1.783 63.995 62.100 0.187 0.000 1.127 38 T CB -1.747 67.227 68.868 0.177 0.000 0.883 38 T HN 0.241 nan 8.240 nan 0.000 0.493 39 T N -0.209 114.564 114.554 0.365 0.000 3.051 39 T HA 0.085 4.426 4.350 -0.016 0.000 0.269 39 T C 1.675 176.732 174.700 0.594 0.000 1.127 39 T CA 0.487 62.891 62.100 0.507 0.000 1.107 39 T CB -0.457 68.686 68.868 0.458 0.000 0.898 39 T HN 0.415 nan 8.240 nan 0.000 0.517 40 K N 1.287 121.928 120.400 0.403 0.000 2.486 40 K HA -0.005 4.306 4.320 -0.016 0.000 0.194 40 K C 2.516 179.218 176.600 0.170 0.000 1.033 40 K CA 1.143 57.587 56.287 0.263 0.000 1.004 40 K CB -0.261 32.259 32.500 0.032 0.000 0.798 40 K HN 0.670 nan 8.250 nan 0.000 0.495 41 T N -1.787 112.820 114.554 0.089 0.000 2.849 41 T HA -0.193 4.148 4.350 -0.016 0.000 0.270 41 T C 1.515 176.074 174.700 -0.236 0.000 1.066 41 T CA 1.079 63.096 62.100 -0.139 0.000 1.130 41 T CB -0.282 68.434 68.868 -0.254 0.000 0.864 41 T HN 0.194 nan 8.240 nan 0.000 0.481 42 Y N -0.165 120.156 120.300 0.034 0.000 2.482 42 Y HA 0.422 4.959 4.550 -0.020 0.000 0.270 42 Y C 0.647 176.262 175.900 -0.476 0.000 1.152 42 Y CA -0.787 57.190 58.100 -0.206 0.000 1.292 42 Y CB 0.224 38.490 38.460 -0.323 0.000 1.070 42 Y HN 0.246 nan 8.280 nan 0.000 0.528 43 F N 0.384 120.345 119.950 0.018 0.000 2.923 43 F HA 0.320 4.835 4.527 -0.020 0.000 0.314 43 F C -1.667 174.063 175.800 -0.116 0.000 1.196 43 F CA -1.756 56.101 58.000 -0.238 0.000 1.320 43 F CB 0.220 38.946 39.000 -0.457 0.000 0.953 43 F HN -0.060 nan 8.300 nan 0.000 0.505 44 P HA -0.097 nan 4.420 nan 0.000 0.245 44 P C 0.956 178.360 177.300 0.174 0.000 1.212 44 P CA 1.104 64.266 63.100 0.102 0.000 0.774 44 P CB -0.185 31.559 31.700 0.074 0.000 0.999 45 H N -2.336 116.770 119.070 0.059 0.000 2.548 45 H HA 0.224 4.770 4.556 -0.017 0.000 0.265 45 H C 0.339 175.861 175.328 0.323 0.000 0.969 45 H CA -0.879 55.254 56.048 0.142 0.000 1.155 45 H CB -1.234 28.599 29.762 0.117 0.000 1.394 45 H HN 0.114 nan 8.280 nan 0.000 0.570 46 F N 1.243 121.008 119.950 -0.309 0.000 2.403 46 F HA 0.210 4.729 4.527 -0.013 0.000 0.326 46 F C 0.553 176.275 175.800 -0.130 0.000 1.081 46 F CA -1.321 56.541 58.000 -0.231 0.000 1.041 46 F CB 1.353 40.216 39.000 -0.228 0.000 1.234 46 F HN -0.020 nan 8.300 nan 0.000 0.503 47 D N 3.028 123.426 120.400 -0.003 0.000 2.339 47 D HA 0.195 4.826 4.640 -0.016 0.000 0.241 47 D C -0.230 176.052 176.300 -0.031 0.000 1.183 47 D CA 0.044 54.030 54.000 -0.023 0.000 0.859 47 D CB 0.796 41.559 40.800 -0.062 0.000 1.067 47 D HN 0.409 nan 8.370 nan 0.000 0.484 48 L N 3.371 124.571 121.223 -0.038 0.000 3.036 48 L HA 0.136 4.466 4.340 -0.016 0.000 0.237 48 L C 0.839 177.705 176.870 -0.007 0.000 1.319 48 L CA -0.432 54.366 54.840 -0.070 0.000 1.112 48 L CB -0.147 41.737 42.059 -0.291 0.000 1.480 48 L HN 0.287 nan 8.230 nan 0.000 0.506 49 S N -2.077 113.632 115.700 0.015 0.000 2.601 49 S HA 0.209 4.669 4.470 -0.016 0.000 0.271 49 S C -0.231 174.430 174.600 0.102 0.000 1.305 49 S CA -0.521 57.713 58.200 0.057 0.000 1.022 49 S CB 1.175 64.392 63.200 0.030 0.000 0.940 49 S HN 0.404 nan 8.310 nan 0.000 0.525 50 H N 0.623 119.709 119.070 0.026 0.000 2.505 50 H HA 0.499 5.045 4.556 -0.016 0.000 0.351 50 H C 1.458 176.802 175.328 0.027 0.000 1.151 50 H CA 1.027 57.098 56.048 0.039 0.000 1.339 50 H CB 0.557 30.336 29.762 0.027 0.000 1.483 50 H HN 1.199 nan 8.280 nan 0.000 0.558 51 G N 2.710 111.232 108.800 -0.463 0.000 2.155 51 G HA2 -0.341 3.609 3.960 -0.016 0.000 0.257 51 G HA3 -0.341 3.609 3.960 -0.016 0.000 0.257 51 G C 0.396 175.192 174.900 -0.174 0.000 0.983 51 G CA 0.598 45.450 45.100 -0.413 0.000 0.676 51 G HN 1.085 nan 8.290 nan 0.000 0.528 52 S N -0.387 115.246 115.700 -0.111 0.000 2.550 52 S HA 0.442 4.903 4.470 -0.016 0.000 0.285 52 S C 1.772 176.314 174.600 -0.097 0.000 1.326 52 S CA 0.708 58.853 58.200 -0.092 0.000 1.037 52 S CB 1.370 64.521 63.200 -0.082 0.000 0.838 52 S HN 1.825 nan 8.310 nan 0.000 0.519 53 A N 2.335 125.093 122.820 -0.103 0.000 2.167 53 A HA 0.028 4.339 4.320 -0.016 0.000 0.214 53 A C 2.256 179.759 177.584 -0.135 0.000 1.151 53 A CA 1.037 53.016 52.037 -0.096 0.000 0.735 53 A CB -0.577 18.370 19.000 -0.088 0.000 0.802 53 A HN 0.935 nan 8.150 nan 0.000 0.467 54 Q N -0.745 118.905 119.800 -0.251 0.000 2.096 54 Q HA -0.062 4.269 4.340 -0.016 0.000 0.197 54 Q C 2.057 177.915 176.000 -0.237 0.000 0.964 54 Q CA 1.407 56.923 55.803 -0.479 0.000 0.838 54 Q CB -0.174 27.960 28.738 -1.006 0.000 0.906 54 Q HN 0.460 nan 8.270 nan 0.000 0.444 55 V N 1.716 121.569 119.914 -0.103 0.000 2.287 55 V HA -0.330 3.780 4.120 -0.016 0.000 0.248 55 V C 1.945 178.105 176.094 0.110 0.000 1.053 55 V CA 1.870 64.243 62.300 0.122 0.000 1.027 55 V CB -0.598 31.308 31.823 0.138 0.000 0.646 55 V HN 0.358 nan 8.190 nan 0.000 0.447 56 K N 0.432 120.846 120.400 0.023 0.000 2.023 56 K HA -0.286 4.025 4.320 -0.016 0.000 0.227 56 K C 2.229 178.854 176.600 0.042 0.000 1.054 56 K CA 2.082 58.379 56.287 0.017 0.000 0.977 56 K CB -1.211 31.278 32.500 -0.019 0.000 0.733 56 K HN 0.536 nan 8.250 nan 0.000 0.451 57 G N 0.685 109.504 108.800 0.031 0.000 2.469 57 G HA2 -0.333 3.617 3.960 -0.016 0.000 0.219 57 G HA3 -0.333 3.617 3.960 -0.016 0.000 0.219 57 G C 1.386 176.376 174.900 0.151 0.000 1.150 57 G CA 1.661 46.798 45.100 0.062 0.000 0.763 57 G HN 0.420 nan 8.290 nan 0.000 0.561 58 H N 0.682 119.824 119.070 0.119 0.000 2.357 58 H HA 0.051 4.596 4.556 -0.018 0.000 0.301 58 H C 2.712 178.138 175.328 0.164 0.000 1.082 58 H CA 1.646 57.828 56.048 0.222 0.000 1.342 58 H CB -0.594 29.407 29.762 0.398 0.000 1.389 58 H HN 0.220 nan 8.280 nan 0.000 0.511 59 G N 0.429 109.263 108.800 0.056 0.000 2.450 59 G HA2 -0.323 3.628 3.960 -0.016 0.000 0.220 59 G HA3 -0.323 3.628 3.960 -0.016 0.000 0.220 59 G C 1.708 176.610 174.900 0.003 0.000 1.130 59 G CA 0.834 45.931 45.100 -0.005 0.000 0.760 59 G HN 0.451 nan 8.290 nan 0.000 0.557 60 K N 0.502 120.915 120.400 0.021 0.000 2.057 60 K HA -0.079 4.231 4.320 -0.016 0.000 0.207 60 K C 2.353 178.979 176.600 0.044 0.000 1.049 60 K CA 1.347 57.653 56.287 0.031 0.000 0.931 60 K CB -0.152 32.364 32.500 0.026 0.000 0.714 60 K HN 0.221 nan 8.250 nan 0.000 0.440 61 K N -0.013 120.406 120.400 0.031 0.000 2.288 61 K HA -0.027 4.284 4.320 -0.016 0.000 0.201 61 K C 1.835 178.449 176.600 0.024 0.000 1.048 61 K CA 0.606 56.922 56.287 0.047 0.000 0.956 61 K CB 0.271 32.825 32.500 0.089 0.000 0.746 61 K HN -0.022 nan 8.250 nan 0.000 0.461 62 V N 0.872 120.750 119.914 -0.060 0.000 2.453 62 V HA -0.159 3.951 4.120 -0.016 0.000 0.247 62 V C 2.083 178.235 176.094 0.096 0.000 1.048 62 V CA 1.970 64.260 62.300 -0.017 0.000 1.049 62 V CB -0.161 31.609 31.823 -0.089 0.000 0.672 62 V HN 0.320 nan 8.190 nan 0.000 0.457 63 A N -0.772 122.117 122.820 0.116 0.000 2.123 63 A HA -0.111 4.200 4.320 -0.016 0.000 0.214 63 A C 1.795 179.540 177.584 0.268 0.000 1.152 63 A CA 1.255 53.449 52.037 0.261 0.000 0.728 63 A CB -0.348 18.784 19.000 0.220 0.000 0.814 63 A HN 0.499 nan 8.150 nan 0.000 0.464 64 D N 0.105 120.601 120.400 0.161 0.000 2.234 64 D HA 0.084 4.715 4.640 -0.016 0.000 0.205 64 D C 2.105 178.484 176.300 0.131 0.000 0.962 64 D CA 1.092 55.187 54.000 0.158 0.000 0.855 64 D CB -0.146 40.719 40.800 0.107 0.000 0.951 64 D HN 0.391 nan 8.370 nan 0.000 0.500 65 A N 0.213 123.094 122.820 0.103 0.000 1.972 65 A HA -0.106 4.205 4.320 -0.016 0.000 0.219 65 A C 2.172 179.777 177.584 0.035 0.000 1.169 65 A CA 0.841 52.924 52.037 0.076 0.000 0.635 65 A CB -0.565 18.475 19.000 0.066 0.000 0.810 65 A HN 0.238 nan 8.150 nan 0.000 0.446 66 L N -1.045 120.199 121.223 0.035 0.000 2.179 66 L HA -0.095 4.235 4.340 -0.016 0.000 0.208 66 L C 2.683 179.435 176.870 -0.197 0.000 1.096 66 L CA 1.370 56.144 54.840 -0.110 0.000 0.779 66 L CB -0.664 41.284 42.059 -0.186 0.000 0.922 66 L HN 0.326 nan 8.230 nan 0.000 0.443 67 T N -0.346 114.222 114.554 0.023 0.000 2.665 67 T HA -0.237 4.104 4.350 -0.016 0.000 0.268 67 T C 1.687 176.422 174.700 0.058 0.000 1.035 67 T CA 1.964 64.142 62.100 0.131 0.000 1.151 67 T CB -0.346 68.766 68.868 0.407 0.000 0.862 67 T HN 0.277 nan 8.240 nan 0.000 0.438 68 N N 1.242 120.001 118.700 0.097 0.000 2.309 68 N HA 0.025 4.755 4.740 -0.016 0.000 0.182 68 N C 1.730 177.345 175.510 0.175 0.000 1.018 68 N CA 1.217 54.364 53.050 0.162 0.000 0.876 68 N CB -0.339 38.239 38.487 0.150 0.000 0.972 68 N HN 0.387 nan 8.380 nan 0.000 0.434 69 A N -0.484 122.390 122.820 0.091 0.000 2.021 69 A HA 0.104 4.414 4.320 -0.016 0.000 0.216 69 A C 2.229 179.896 177.584 0.138 0.000 1.163 69 A CA 0.701 52.822 52.037 0.140 0.000 0.676 69 A CB -0.407 18.658 19.000 0.109 0.000 0.818 69 A HN 0.146 nan 8.150 nan 0.000 0.453 70 V N 0.010 119.906 119.914 -0.029 0.000 2.626 70 V HA -0.221 3.889 4.120 -0.016 0.000 0.252 70 V C 2.964 178.968 176.094 -0.150 0.000 1.067 70 V CA 1.688 63.862 62.300 -0.210 0.000 1.081 70 V CB -0.983 30.590 31.823 -0.418 0.000 0.686 70 V HN 0.589 nan 8.190 nan 0.000 0.468 71 A N -0.910 121.817 122.820 -0.155 0.000 1.898 71 A HA -0.168 4.143 4.320 -0.016 0.000 0.216 71 A C 1.669 178.928 177.584 -0.542 0.000 1.181 71 A CA 1.355 53.156 52.037 -0.393 0.000 0.620 71 A CB -0.425 18.343 19.000 -0.388 0.000 0.819 71 A HN 0.723 nan 8.150 nan 0.000 0.442 72 H N -1.517 117.558 119.070 0.009 0.000 2.505 72 H HA 0.257 4.803 4.556 -0.017 0.000 0.260 72 H C 1.128 176.469 175.328 0.021 0.000 1.168 72 H CA -0.084 55.972 56.048 0.014 0.000 0.945 72 H CB 0.402 30.174 29.762 0.016 0.000 1.800 72 H HN 0.213 nan 8.280 nan 0.000 0.586 73 V N 0.948 120.906 119.914 0.074 0.000 2.317 73 V HA -0.282 3.829 4.120 -0.016 0.000 0.251 73 V C 1.636 177.780 176.094 0.083 0.000 1.065 73 V CA 2.168 64.518 62.300 0.085 0.000 1.049 73 V CB -0.001 31.839 31.823 0.027 0.000 0.651 73 V HN 0.500 nan 8.190 nan 0.000 0.450 74 D N -0.837 119.596 120.400 0.056 0.000 2.269 74 D HA -0.025 4.605 4.640 -0.016 0.000 0.208 74 D C 0.540 176.876 176.300 0.061 0.000 0.963 74 D CA 1.016 55.042 54.000 0.045 0.000 0.864 74 D CB 0.025 40.844 40.800 0.032 0.000 0.936 74 D HN 0.464 nan 8.370 nan 0.000 0.505 75 D N -0.515 119.932 120.400 0.077 0.000 2.517 75 D HA 0.223 4.854 4.640 -0.016 0.000 0.263 75 D C 0.747 177.084 176.300 0.062 0.000 1.233 75 D CA -0.111 53.923 54.000 0.056 0.000 0.849 75 D CB 0.561 41.407 40.800 0.076 0.000 1.261 75 D HN -0.165 nan 8.370 nan 0.000 0.516 76 M N 0.640 120.272 119.600 0.053 0.000 2.476 76 M HA 0.095 4.565 4.480 -0.016 0.000 0.262 76 M C -1.010 175.285 176.300 -0.008 0.000 1.111 76 M CA 0.247 55.570 55.300 0.037 0.000 1.127 76 M CB -0.427 32.185 32.600 0.019 0.000 1.376 76 M HN 0.138 nan 8.290 nan 0.000 0.465 77 P HA -0.205 nan 4.420 nan 0.000 0.214 77 P C 0.505 177.793 177.300 -0.020 0.000 1.164 77 P CA 1.801 64.890 63.100 -0.019 0.000 0.942 77 P CB -0.209 31.480 31.700 -0.018 0.000 0.791 78 N N -1.342 117.346 118.700 -0.020 0.000 2.216 78 N HA -0.026 4.705 4.740 -0.016 0.000 0.183 78 N C 1.787 177.262 175.510 -0.058 0.000 1.017 78 N CA 1.181 54.213 53.050 -0.031 0.000 0.861 78 N CB -0.775 37.692 38.487 -0.034 0.000 0.986 78 N HN 0.075 nan 8.380 nan 0.000 0.428 79 A N 0.498 123.274 122.820 -0.073 0.000 1.902 79 A HA -0.037 4.274 4.320 -0.016 0.000 0.217 79 A C 1.835 179.388 177.584 -0.052 0.000 1.181 79 A CA 1.043 53.007 52.037 -0.122 0.000 0.623 79 A CB -0.592 18.337 19.000 -0.117 0.000 0.818 79 A HN 0.235 nan 8.150 nan 0.000 0.443 80 L N -0.534 120.672 121.223 -0.027 0.000 2.591 80 L HA 0.050 4.381 4.340 -0.016 0.000 0.228 80 L C 2.358 179.230 176.870 0.004 0.000 1.133 80 L CA 0.643 55.478 54.840 -0.009 0.000 0.880 80 L CB -0.118 41.925 42.059 -0.027 0.000 1.033 80 L HN 0.399 nan 8.230 nan 0.000 0.450 81 S N 0.163 115.862 115.700 -0.002 0.000 2.474 81 S HA -0.075 4.386 4.470 -0.016 0.000 0.235 81 S C 2.107 176.727 174.600 0.034 0.000 0.997 81 S CA 1.004 59.212 58.200 0.012 0.000 0.949 81 S CB 0.114 63.315 63.200 0.001 0.000 0.766 81 S HN 0.483 nan 8.310 nan 0.000 0.517 82 A N 1.247 124.091 122.820 0.040 0.000 1.835 82 A HA 0.003 4.314 4.320 -0.016 0.000 0.215 82 A C 1.915 179.549 177.584 0.083 0.000 1.199 82 A CA 1.361 53.431 52.037 0.055 0.000 0.615 82 A CB -0.858 18.171 19.000 0.049 0.000 0.838 82 A HN 0.509 nan 8.150 nan 0.000 0.444 83 L N 0.783 122.066 121.223 0.101 0.000 2.492 83 L HA 0.006 4.337 4.340 -0.016 0.000 0.223 83 L C 2.519 179.532 176.870 0.238 0.000 1.132 83 L CA 1.755 56.714 54.840 0.198 0.000 0.850 83 L CB -0.430 41.734 42.059 0.174 0.000 0.966 83 L HN 0.489 nan 8.230 nan 0.000 0.454 84 S N -1.712 114.057 115.700 0.115 0.000 2.402 84 S HA -0.136 4.325 4.470 -0.016 0.000 0.229 84 S C 1.558 176.190 174.600 0.052 0.000 1.021 84 S CA 1.030 59.282 58.200 0.087 0.000 0.974 84 S CB -0.302 62.903 63.200 0.009 0.000 0.800 84 S HN 0.423 nan 8.310 nan 0.000 0.484 85 D N 1.250 121.684 120.400 0.055 0.000 2.224 85 D HA 0.047 4.678 4.640 -0.016 0.000 0.205 85 D C 1.821 178.110 176.300 -0.017 0.000 0.965 85 D CA 0.414 54.431 54.000 0.028 0.000 0.852 85 D CB -0.217 40.670 40.800 0.145 0.000 0.947 85 D HN 0.301 nan 8.370 nan 0.000 0.494 86 L N 0.296 121.543 121.223 0.039 0.000 2.056 86 L HA -0.150 4.181 4.340 -0.016 0.000 0.207 86 L C 1.918 178.720 176.870 -0.114 0.000 1.078 86 L CA 1.912 56.740 54.840 -0.020 0.000 0.749 86 L CB -0.358 41.699 42.059 -0.005 0.000 0.901 86 L HN -0.025 nan 8.230 nan 0.000 0.433 87 H N -1.219 117.845 119.070 -0.010 0.000 2.512 87 H HA 0.205 4.751 4.556 -0.015 0.000 0.279 87 H C 2.095 177.251 175.328 -0.286 0.000 0.999 87 H CA 0.891 56.953 56.048 0.022 0.000 1.283 87 H CB 0.039 29.952 29.762 0.252 0.000 1.421 87 H HN 0.493 nan 8.280 nan 0.000 0.554 88 A N 0.207 122.875 122.820 -0.255 0.000 1.855 88 A HA -0.159 4.152 4.320 -0.016 0.000 0.215 88 A C 1.496 178.683 177.584 -0.661 0.000 1.191 88 A CA 1.531 53.100 52.037 -0.778 0.000 0.613 88 A CB -0.240 18.382 19.000 -0.630 0.000 0.829 88 A HN 0.427 nan 8.150 nan 0.000 0.442 89 H N -0.927 118.045 119.070 -0.163 0.000 2.547 89 H HA 0.166 4.714 4.556 -0.013 0.000 0.272 89 H C 1.439 176.696 175.328 -0.117 0.000 0.971 89 H CA 1.073 57.044 56.048 -0.128 0.000 1.245 89 H CB 0.261 29.979 29.762 -0.074 0.000 1.440 89 H HN 0.363 nan 8.280 nan 0.000 0.540 90 K N 0.291 120.670 120.400 -0.034 0.000 2.266 90 K HA 0.197 4.508 4.320 -0.016 0.000 0.209 90 K C 2.302 178.839 176.600 -0.105 0.000 1.065 90 K CA 0.094 56.342 56.287 -0.066 0.000 0.946 90 K CB -0.116 32.348 32.500 -0.059 0.000 1.069 90 K HN 0.140 nan 8.250 nan 0.000 0.472 91 L N 0.399 121.531 121.223 -0.152 0.000 2.102 91 L HA 0.107 4.437 4.340 -0.016 0.000 0.202 91 L C 0.247 177.076 176.870 -0.068 0.000 1.076 91 L CA 0.277 55.027 54.840 -0.150 0.000 0.761 91 L CB -0.187 41.712 42.059 -0.267 0.000 0.921 91 L HN 0.182 nan 8.230 nan 0.000 0.444 92 R N -0.345 120.088 120.500 -0.112 0.000 3.332 92 R HA -0.120 4.211 4.340 -0.016 0.000 0.263 92 R C -0.758 175.603 176.300 0.102 0.000 1.053 92 R CA -0.165 55.863 56.100 -0.120 0.000 0.705 92 R CB -2.108 28.127 30.300 -0.108 0.000 1.166 92 R HN 0.048 nan 8.270 nan 0.000 0.427 93 V N 1.163 121.184 119.914 0.177 0.000 2.521 93 V HA -0.005 4.106 4.120 -0.016 0.000 0.286 93 V C 1.243 177.503 176.094 0.277 0.000 1.034 93 V CA -0.010 62.294 62.300 0.006 0.000 1.045 93 V CB 1.035 32.727 31.823 -0.219 0.000 0.974 93 V HN 0.248 nan 8.190 nan 0.000 0.480 94 D N 6.254 126.802 120.400 0.247 0.000 2.423 94 D HA 0.068 4.698 4.640 -0.016 0.000 0.238 94 D C -1.755 174.676 176.300 0.217 0.000 1.142 94 D CA -1.262 52.901 54.000 0.272 0.000 0.884 94 D CB 2.032 42.978 40.800 0.243 0.000 1.199 94 D HN 0.235 nan 8.370 nan 0.000 0.438 95 P HA -0.089 nan 4.420 nan 0.000 0.223 95 P C 1.461 178.857 177.300 0.160 0.000 1.151 95 P CA 0.208 63.364 63.100 0.093 0.000 0.787 95 P CB 0.306 31.927 31.700 -0.131 0.000 0.788 96 V N 0.256 120.225 119.914 0.092 0.000 2.594 96 V HA -0.205 3.906 4.120 -0.016 0.000 0.253 96 V C 1.592 177.700 176.094 0.024 0.000 1.069 96 V CA 1.860 64.189 62.300 0.047 0.000 1.082 96 V CB -0.890 30.955 31.823 0.036 0.000 0.680 96 V HN 0.195 nan 8.190 nan 0.000 0.469 97 N N -0.767 117.943 118.700 0.015 0.000 2.467 97 N HA -0.004 4.727 4.740 -0.016 0.000 0.184 97 N C 1.469 176.842 175.510 -0.229 0.000 1.106 97 N CA 0.855 53.839 53.050 -0.110 0.000 0.892 97 N CB -0.062 38.313 38.487 -0.187 0.000 0.969 97 N HN 0.546 nan 8.380 nan 0.000 0.454 98 F N 1.878 121.764 119.950 -0.106 0.000 2.186 98 F HA -0.011 4.495 4.527 -0.035 0.000 0.299 98 F C 2.214 177.953 175.800 -0.102 0.000 1.090 98 F CA 0.795 58.726 58.000 -0.114 0.000 1.307 98 F CB 0.040 38.947 39.000 -0.154 0.000 1.019 98 F HN -0.082 nan 8.300 nan 0.000 0.489 99 K N 0.377 120.803 120.400 0.044 0.000 2.365 99 K HA -0.026 4.284 4.320 -0.016 0.000 0.199 99 K C 1.791 178.340 176.600 -0.086 0.000 1.045 99 K CA 0.896 57.171 56.287 -0.021 0.000 0.962 99 K CB -0.209 32.268 32.500 -0.040 0.000 0.759 99 K HN 0.373 nan 8.250 nan 0.000 0.469 100 L N 0.229 121.341 121.223 -0.185 0.000 2.127 100 L HA -0.063 4.268 4.340 -0.016 0.000 0.203 100 L C 2.263 179.058 176.870 -0.125 0.000 1.080 100 L CA 0.270 54.900 54.840 -0.350 0.000 0.768 100 L CB -0.390 41.321 42.059 -0.580 0.000 0.924 100 L HN 0.071 nan 8.230 nan 0.000 0.444 101 L N -0.543 120.626 121.223 -0.089 0.000 2.217 101 L HA -0.042 4.288 4.340 -0.016 0.000 0.211 101 L C 2.455 179.324 176.870 -0.003 0.000 1.107 101 L CA 1.444 56.255 54.840 -0.048 0.000 0.783 101 L CB -0.416 41.584 42.059 -0.097 0.000 0.919 101 L HN 0.047 nan 8.230 nan 0.000 0.442 102 S N -1.134 114.580 115.700 0.022 0.000 2.348 102 S HA -0.243 4.218 4.470 -0.016 0.000 0.221 102 S C 1.869 176.525 174.600 0.093 0.000 1.033 102 S CA 1.193 59.428 58.200 0.058 0.000 1.010 102 S CB -0.625 62.611 63.200 0.062 0.000 0.891 102 S HN 0.688 nan 8.310 nan 0.000 0.442 103 H N 0.525 119.612 119.070 0.029 0.000 2.260 103 H HA -0.222 4.329 4.556 -0.008 0.000 0.288 103 H C 2.055 177.432 175.328 0.082 0.000 1.094 103 H CA 2.308 58.395 56.048 0.064 0.000 1.197 103 H CB -0.621 29.176 29.762 0.058 0.000 1.346 103 H HN 0.418 nan 8.280 nan 0.000 0.486 104 C N 0.646 119.897 119.300 -0.082 0.000 2.448 104 C HA -0.002 4.449 4.460 -0.016 0.000 0.280 104 C C 3.167 178.100 174.990 -0.095 0.000 1.398 104 C CA 0.221 59.168 59.018 -0.118 0.000 1.774 104 C CB -0.993 26.760 27.740 0.021 0.000 1.888 104 C HN 0.510 nan 8.230 nan 0.000 0.519 105 L N -0.198 121.006 121.223 -0.031 0.000 2.240 105 L HA -0.010 4.321 4.340 -0.016 0.000 0.211 105 L C 2.436 179.307 176.870 0.001 0.000 1.106 105 L CA 0.876 55.726 54.840 0.017 0.000 0.793 105 L CB -0.279 41.834 42.059 0.090 0.000 0.927 105 L HN 0.376 nan 8.230 nan 0.000 0.446 106 L N -1.076 120.141 121.223 -0.009 0.000 2.131 106 L HA -0.205 4.125 4.340 -0.016 0.000 0.210 106 L C 2.392 179.126 176.870 -0.226 0.000 1.092 106 L CA 0.796 55.618 54.840 -0.029 0.000 0.759 106 L CB -0.138 41.971 42.059 0.083 0.000 0.903 106 L HN 0.078 nan 8.230 nan 0.000 0.435 107 V N -0.733 118.997 119.914 -0.307 0.000 2.407 107 V HA -0.292 3.818 4.120 -0.016 0.000 0.248 107 V C 2.482 178.385 176.094 -0.317 0.000 1.055 107 V CA 2.256 64.347 62.300 -0.347 0.000 1.049 107 V CB -0.624 30.998 31.823 -0.336 0.000 0.662 107 V HN 0.482 nan 8.190 nan 0.000 0.455 108 T N 0.247 114.663 114.554 -0.230 0.000 2.737 108 T HA -0.108 4.232 4.350 -0.016 0.000 0.265 108 T C 1.909 176.459 174.700 -0.249 0.000 1.038 108 T CA 1.481 63.466 62.100 -0.192 0.000 1.144 108 T CB -0.285 68.514 68.868 -0.115 0.000 0.866 108 T HN 0.279 nan 8.240 nan 0.000 0.434 109 L N 0.764 121.842 121.223 -0.242 0.000 2.042 109 L HA -0.132 4.199 4.340 -0.016 0.000 0.210 109 L C 2.967 179.556 176.870 -0.468 0.000 1.076 109 L CA 1.301 56.005 54.840 -0.227 0.000 0.749 109 L CB -0.585 41.458 42.059 -0.027 0.000 0.893 109 L HN 0.247 nan 8.230 nan 0.000 0.432 110 A N -0.292 122.010 122.820 -0.864 0.000 1.972 110 A HA -0.143 4.167 4.320 -0.016 0.000 0.219 110 A C 2.509 179.736 177.584 -0.594 0.000 1.169 110 A CA 1.555 52.879 52.037 -1.189 0.000 0.635 110 A CB -0.623 17.564 19.000 -1.356 0.000 0.810 110 A HN 0.416 nan 8.150 nan 0.000 0.446 111 A N -1.443 121.103 122.820 -0.456 0.000 1.902 111 A HA -0.176 4.134 4.320 -0.016 0.000 0.217 111 A C 1.987 179.264 177.584 -0.512 0.000 1.181 111 A CA 1.581 53.353 52.037 -0.440 0.000 0.623 111 A CB -0.655 18.068 19.000 -0.462 0.000 0.818 111 A HN 0.687 nan 8.150 nan 0.000 0.443 112 H N -2.224 116.628 119.070 -0.363 0.000 2.705 112 H HA 0.354 4.900 4.556 -0.017 0.000 0.269 112 H C -0.156 175.064 175.328 -0.180 0.000 0.998 112 H CA 0.114 55.972 56.048 -0.317 0.000 1.193 112 H CB 0.524 29.904 29.762 -0.636 0.000 1.485 112 H HN 0.264 nan 8.280 nan 0.000 0.521 113 L N 2.852 124.039 121.223 -0.060 0.000 2.784 113 L HA 0.190 4.520 4.340 -0.016 0.000 0.241 113 L C -1.704 175.184 176.870 0.031 0.000 1.352 113 L CA -1.255 53.600 54.840 0.025 0.000 0.911 113 L CB 1.359 43.466 42.059 0.081 0.000 1.227 113 L HN -0.050 nan 8.230 nan 0.000 0.501 114 P HA -0.158 nan 4.420 nan 0.000 0.218 114 P C 1.378 178.713 177.300 0.059 0.000 1.149 114 P CA 1.096 64.205 63.100 0.016 0.000 0.817 114 P CB 0.478 32.169 31.700 -0.016 0.000 0.785 115 A N -0.052 122.798 122.820 0.051 0.000 1.930 115 A HA -0.095 4.216 4.320 -0.016 0.000 0.215 115 A C 1.986 179.613 177.584 0.070 0.000 1.176 115 A CA 1.301 53.368 52.037 0.051 0.000 0.632 115 A CB -0.779 18.243 19.000 0.037 0.000 0.819 115 A HN 0.098 nan 8.150 nan 0.000 0.445 116 E N -1.571 118.685 120.200 0.093 0.000 2.452 116 E HA 0.174 4.514 4.350 -0.016 0.000 0.197 116 E C 0.062 176.743 176.600 0.134 0.000 1.022 116 E CA -0.222 56.236 56.400 0.097 0.000 0.890 116 E CB -0.038 29.726 29.700 0.107 0.000 0.918 116 E HN 0.477 nan 8.360 nan 0.000 0.496 117 F N 2.647 122.607 119.950 0.016 0.000 2.625 117 F HA 0.037 4.553 4.527 -0.020 0.000 0.373 117 F C 0.701 176.529 175.800 0.046 0.000 1.158 117 F CA -0.164 57.845 58.000 0.015 0.000 1.354 117 F CB -0.885 38.097 39.000 -0.029 0.000 1.692 117 F HN -0.142 nan 8.300 nan 0.000 0.634 118 T N -0.604 113.888 114.554 -0.104 0.000 2.729 118 T HA 0.227 4.568 4.350 -0.016 0.000 0.298 118 T C -1.494 173.110 174.700 -0.160 0.000 1.013 118 T CA -1.288 60.766 62.100 -0.076 0.000 0.957 118 T CB 0.681 69.522 68.868 -0.044 0.000 1.130 118 T HN -0.001 nan 8.240 nan 0.000 0.526 119 P HA 0.092 nan 4.420 nan 0.000 0.215 119 P C 1.704 178.939 177.300 -0.108 0.000 1.157 119 P CA 1.448 64.498 63.100 -0.084 0.000 0.859 119 P CB -0.434 31.233 31.700 -0.054 0.000 0.786 120 A N -0.695 122.077 122.820 -0.080 0.000 1.930 120 A HA -0.127 4.184 4.320 -0.016 0.000 0.217 120 A C 2.287 179.832 177.584 -0.065 0.000 1.175 120 A CA 1.611 53.609 52.037 -0.065 0.000 0.627 120 A CB -1.626 17.349 19.000 -0.042 0.000 0.815 120 A HN 0.017 nan 8.150 nan 0.000 0.443 121 V N -0.619 119.241 119.914 -0.090 0.000 2.323 121 V HA -0.254 3.856 4.120 -0.016 0.000 0.244 121 V C 2.304 178.331 176.094 -0.112 0.000 1.041 121 V CA 2.069 64.315 62.300 -0.089 0.000 1.025 121 V CB -1.102 30.673 31.823 -0.079 0.000 0.656 121 V HN 0.860 nan 8.190 nan 0.000 0.451 122 H N 0.736 119.521 119.070 -0.475 0.000 2.296 122 H HA -0.327 4.218 4.556 -0.019 0.000 0.291 122 H C 2.277 177.516 175.328 -0.148 0.000 1.074 122 H CA 2.156 57.892 56.048 -0.520 0.000 1.176 122 H CB -0.108 29.196 29.762 -0.763 0.000 1.357 122 H HN 0.378 nan 8.280 nan 0.000 0.520 123 A N 0.056 122.875 122.820 -0.002 0.000 1.903 123 A HA -0.246 4.065 4.320 -0.016 0.000 0.219 123 A C 2.639 180.246 177.584 0.038 0.000 1.191 123 A CA 2.364 54.379 52.037 -0.037 0.000 0.638 123 A CB -0.982 17.970 19.000 -0.080 0.000 0.823 123 A HN 0.569 nan 8.150 nan 0.000 0.451 124 S N -0.650 115.071 115.700 0.034 0.000 2.387 124 S HA 0.027 4.487 4.470 -0.016 0.000 0.226 124 S C 1.776 176.449 174.600 0.122 0.000 1.026 124 S CA 1.180 59.411 58.200 0.051 0.000 0.972 124 S CB -0.333 62.877 63.200 0.017 0.000 0.814 124 S HN 0.489 nan 8.310 nan 0.000 0.477 125 L N 1.148 122.456 121.223 0.143 0.000 2.156 125 L HA -0.092 4.238 4.340 -0.016 0.000 0.208 125 L C 2.295 179.333 176.870 0.279 0.000 1.095 125 L CA 1.001 55.984 54.840 0.238 0.000 0.770 125 L CB -0.443 41.771 42.059 0.259 0.000 0.914 125 L HN 0.225 nan 8.230 nan 0.000 0.439 126 D N 0.504 121.049 120.400 0.241 0.000 2.104 126 D HA -0.268 4.363 4.640 -0.016 0.000 0.194 126 D C 2.166 178.552 176.300 0.145 0.000 0.994 126 D CA 1.513 55.635 54.000 0.204 0.000 0.830 126 D CB 0.118 41.041 40.800 0.206 0.000 0.959 126 D HN 0.094 nan 8.370 nan 0.000 0.452 127 K N -1.014 119.463 120.400 0.127 0.000 1.991 127 K HA -0.195 4.115 4.320 -0.016 0.000 0.212 127 K C 2.237 178.918 176.600 0.134 0.000 1.049 127 K CA 1.363 57.709 56.287 0.097 0.000 0.932 127 K CB -0.592 31.948 32.500 0.066 0.000 0.717 127 K HN 0.191 nan 8.250 nan 0.000 0.441 128 F N 1.625 121.577 119.950 0.003 0.000 2.161 128 F HA -0.134 4.386 4.527 -0.011 0.000 0.300 128 F C 1.567 177.350 175.800 -0.027 0.000 1.089 128 F CA 1.398 59.385 58.000 -0.022 0.000 1.282 128 F CB -0.083 38.902 39.000 -0.026 0.000 1.010 128 F HN 0.019 nan 8.300 nan 0.000 0.485 129 L N -0.408 120.799 121.223 -0.027 0.000 2.313 129 L HA 0.007 4.337 4.340 -0.016 0.000 0.214 129 L C 2.674 179.443 176.870 -0.169 0.000 1.119 129 L CA 0.667 55.380 54.840 -0.212 0.000 0.809 129 L CB -0.998 41.056 42.059 -0.009 0.000 0.933 129 L HN 0.221 nan 8.230 nan 0.000 0.449 130 A N -0.442 122.324 122.820 -0.090 0.000 1.930 130 A HA -0.159 4.151 4.320 -0.016 0.000 0.217 130 A C 2.514 180.012 177.584 -0.144 0.000 1.175 130 A CA 2.014 53.998 52.037 -0.087 0.000 0.627 130 A CB -0.408 18.569 19.000 -0.039 0.000 0.815 130 A HN 0.334 nan 8.150 nan 0.000 0.443 131 S N -0.653 114.948 115.700 -0.166 0.000 2.377 131 S HA -0.069 4.391 4.470 -0.016 0.000 0.223 131 S C 1.879 176.323 174.600 -0.261 0.000 1.030 131 S CA 1.161 59.257 58.200 -0.174 0.000 0.970 131 S CB -0.301 62.831 63.200 -0.114 0.000 0.830 131 S HN 0.314 nan 8.310 nan 0.000 0.473 132 V N 1.822 121.496 119.914 -0.401 0.000 2.343 132 V HA -0.154 3.956 4.120 -0.016 0.000 0.247 132 V C 2.385 178.298 176.094 -0.300 0.000 1.051 132 V CA 1.788 63.857 62.300 -0.384 0.000 1.036 132 V CB -0.838 30.667 31.823 -0.530 0.000 0.654 132 V HN 0.422 nan 8.190 nan 0.000 0.451 133 S N -0.583 114.952 115.700 -0.275 0.000 2.383 133 S HA -0.211 4.250 4.470 -0.016 0.000 0.229 133 S C 2.045 176.380 174.600 -0.442 0.000 1.030 133 S CA 1.990 59.979 58.200 -0.351 0.000 1.002 133 S CB -0.349 62.740 63.200 -0.185 0.000 0.829 133 S HN 0.670 nan 8.310 nan 0.000 0.467 134 T N 1.422 115.789 114.554 -0.312 0.000 2.942 134 T HA 0.045 4.386 4.350 -0.016 0.000 0.265 134 T C 1.826 176.362 174.700 -0.273 0.000 1.062 134 T CA 0.682 62.609 62.100 -0.289 0.000 1.139 134 T CB -0.096 68.656 68.868 -0.192 0.000 0.883 134 T HN 0.181 nan 8.240 nan 0.000 0.468 135 V N 1.389 121.163 119.914 -0.232 0.000 2.591 135 V HA 0.021 4.131 4.120 -0.016 0.000 0.249 135 V C 2.346 178.313 176.094 -0.212 0.000 1.053 135 V CA 1.057 63.250 62.300 -0.178 0.000 1.068 135 V CB -0.510 31.231 31.823 -0.138 0.000 0.689 135 V HN 0.437 nan 8.190 nan 0.000 0.462 136 L N -0.247 120.796 121.223 -0.301 0.000 2.131 136 L HA -0.148 4.182 4.340 -0.016 0.000 0.210 136 L C 2.171 178.840 176.870 -0.336 0.000 1.092 136 L CA 1.602 56.244 54.840 -0.330 0.000 0.759 136 L CB -0.487 41.323 42.059 -0.415 0.000 0.903 136 L HN 0.295 nan 8.230 nan 0.000 0.435 137 T N -2.187 112.049 114.554 -0.531 0.000 3.105 137 T HA 0.038 4.379 4.350 -0.016 0.000 0.253 137 T C 1.861 176.340 174.700 -0.369 0.000 1.047 137 T CA 0.150 61.778 62.100 -0.787 0.000 0.944 137 T CB 0.386 68.758 68.868 -0.826 0.000 1.016 137 T HN 0.109 nan 8.240 nan 0.000 0.544 138 S N 1.507 117.091 115.700 -0.193 0.000 2.399 138 S HA -0.013 4.447 4.470 -0.016 0.000 0.231 138 S C 1.727 176.323 174.600 -0.007 0.000 1.022 138 S CA 1.113 59.253 58.200 -0.100 0.000 0.983 138 S CB 0.033 63.194 63.200 -0.064 0.000 0.803 138 S HN 0.475 nan 8.310 nan 0.000 0.480 139 K N -0.779 119.651 120.400 0.049 0.000 2.373 139 K HA 0.226 4.537 4.320 -0.016 0.000 0.202 139 K C 0.805 177.473 176.600 0.114 0.000 1.025 139 K CA -0.127 56.196 56.287 0.061 0.000 1.115 139 K CB 0.131 32.643 32.500 0.020 0.000 0.858 139 K HN 0.424 nan 8.250 nan 0.000 0.525 140 Y N 1.843 122.088 120.300 -0.091 0.000 2.333 140 Y HA -0.216 4.332 4.550 -0.005 0.000 0.290 140 Y C 1.159 177.056 175.900 -0.006 0.000 1.144 140 Y CA 0.467 58.526 58.100 -0.069 0.000 1.228 140 Y CB 0.239 38.665 38.460 -0.057 0.000 0.985 140 Y HN 0.144 nan 8.280 nan 0.000 0.542 141 R N 0.000 120.600 120.500 0.166 0.000 2.786 141 R HA 0.000 4.331 4.340 -0.016 0.000 0.208 141 R CA 0.000 56.162 56.100 0.103 0.000 0.921 141 R CB 0.000 30.357 30.300 0.095 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535