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 1bbb_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 0.011 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 2 L N 3.730 124.967 121.223 0.024 0.000 2.371 2 L HA 0.666 5.001 4.340 -0.009 0.000 0.272 2 L C 0.905 177.785 176.870 0.018 0.000 1.124 2 L CA 0.740 55.601 54.840 0.035 0.000 0.816 2 L CB 1.736 43.833 42.059 0.064 0.000 1.129 2 L HN 0.974 nan 8.230 nan 0.000 0.448 3 S N 3.220 118.927 115.700 0.013 0.000 2.669 3 S HA 0.481 4.946 4.470 -0.009 0.000 0.270 3 S C -1.953 172.648 174.600 0.002 0.000 1.225 3 S CA -1.133 57.069 58.200 0.004 0.000 0.991 3 S CB 0.799 63.999 63.200 -0.000 0.000 0.987 3 S HN 0.506 nan 8.310 nan 0.000 0.552 4 P HA -0.013 nan 4.420 nan 0.000 0.218 4 P C 1.377 178.671 177.300 -0.009 0.000 1.148 4 P CA 1.644 64.741 63.100 -0.005 0.000 0.822 4 P CB -0.267 31.430 31.700 -0.005 0.000 0.784 5 A N -0.059 122.757 122.820 -0.007 0.000 1.898 5 A HA -0.184 4.130 4.320 -0.009 0.000 0.216 5 A C 2.010 179.587 177.584 -0.011 0.000 1.181 5 A CA 1.772 53.803 52.037 -0.009 0.000 0.620 5 A CB -1.290 17.704 19.000 -0.009 0.000 0.819 5 A HN 0.065 nan 8.150 nan 0.000 0.442 6 D N 0.135 120.532 120.400 -0.006 0.000 2.104 6 D HA -0.146 4.488 4.640 -0.009 0.000 0.194 6 D C 1.907 178.192 176.300 -0.026 0.000 0.994 6 D CA 1.505 55.503 54.000 -0.003 0.000 0.830 6 D CB -0.288 40.524 40.800 0.020 0.000 0.959 6 D HN 0.500 nan 8.370 nan 0.000 0.452 7 K N 0.029 120.413 120.400 -0.026 0.000 2.057 7 K HA -0.079 4.236 4.320 -0.009 0.000 0.207 7 K C 2.188 178.749 176.600 -0.064 0.000 1.049 7 K CA 1.269 57.524 56.287 -0.054 0.000 0.931 7 K CB -0.219 32.265 32.500 -0.027 0.000 0.714 7 K HN 0.066 nan 8.250 nan 0.000 0.440 8 T N 1.108 115.639 114.554 -0.037 0.000 2.746 8 T HA -0.109 4.236 4.350 -0.009 0.000 0.267 8 T C 1.525 176.208 174.700 -0.029 0.000 1.039 8 T CA 1.460 63.543 62.100 -0.029 0.000 1.142 8 T CB -0.328 68.530 68.868 -0.017 0.000 0.866 8 T HN 0.337 nan 8.240 nan 0.000 0.444 9 N N 0.388 119.070 118.700 -0.029 0.000 2.120 9 N HA -0.077 4.657 4.740 -0.009 0.000 0.188 9 N C 1.849 177.346 175.510 -0.023 0.000 1.024 9 N CA 0.841 53.880 53.050 -0.018 0.000 0.852 9 N CB -0.158 38.320 38.487 -0.014 0.000 1.003 9 N HN 0.112 nan 8.380 nan 0.000 0.424 10 V N 1.492 121.357 119.914 -0.081 0.000 2.358 10 V HA -0.207 3.907 4.120 -0.009 0.000 0.246 10 V C 2.280 178.313 176.094 -0.102 0.000 1.047 10 V CA 1.477 63.673 62.300 -0.172 0.000 1.035 10 V CB -0.391 31.149 31.823 -0.471 0.000 0.658 10 V HN 0.283 nan 8.190 nan 0.000 0.452 11 K N -0.106 120.242 120.400 -0.088 0.000 2.097 11 K HA -0.133 4.182 4.320 -0.009 0.000 0.205 11 K C 2.218 178.840 176.600 0.036 0.000 1.050 11 K CA 1.388 57.663 56.287 -0.020 0.000 0.938 11 K CB -0.229 32.253 32.500 -0.031 0.000 0.718 11 K HN 0.441 nan 8.250 nan 0.000 0.442 12 A N 1.085 123.918 122.820 0.021 0.000 1.855 12 A HA -0.096 4.218 4.320 -0.009 0.000 0.215 12 A C 2.305 179.921 177.584 0.054 0.000 1.191 12 A CA 1.890 53.946 52.037 0.031 0.000 0.613 12 A CB -0.735 18.276 19.000 0.018 0.000 0.829 12 A HN 0.424 nan 8.150 nan 0.000 0.442 13 A N -1.690 121.177 122.820 0.080 0.000 1.873 13 A HA -0.160 4.154 4.320 -0.009 0.000 0.215 13 A C 2.158 179.828 177.584 0.143 0.000 1.186 13 A CA 1.290 53.397 52.037 0.117 0.000 0.616 13 A CB -0.926 18.166 19.000 0.154 0.000 0.823 13 A HN 0.824 nan 8.150 nan 0.000 0.442 14 W N 0.887 122.184 121.300 -0.006 0.000 2.374 14 W HA -0.122 4.534 4.660 -0.008 0.000 0.288 14 W C 2.005 178.526 176.519 0.005 0.000 1.218 14 W CA 1.353 58.700 57.345 0.003 0.000 1.245 14 W CB -0.282 29.150 29.460 -0.047 0.000 1.126 14 W HN 0.394 nan 8.180 nan 0.000 0.545 15 G N 0.872 109.718 108.800 0.076 0.000 2.418 15 G HA2 -0.271 3.683 3.960 -0.009 0.000 0.217 15 G HA3 -0.271 3.683 3.960 -0.009 0.000 0.217 15 G C 1.539 176.398 174.900 -0.068 0.000 1.158 15 G CA 0.657 45.759 45.100 0.003 0.000 0.771 15 G HN 0.096 nan 8.290 nan 0.000 0.545 16 K N 0.437 120.807 120.400 -0.051 0.000 2.442 16 K HA 0.073 4.387 4.320 -0.009 0.000 0.198 16 K C 2.416 178.954 176.600 -0.104 0.000 1.042 16 K CA 0.229 56.488 56.287 -0.047 0.000 0.958 16 K CB -0.122 32.377 32.500 -0.001 0.000 0.766 16 K HN 0.292 nan 8.250 nan 0.000 0.474 17 V N 0.757 120.528 119.914 -0.237 0.000 2.307 17 V HA -0.156 3.958 4.120 -0.009 0.000 0.245 17 V C 1.704 177.594 176.094 -0.339 0.000 1.045 17 V CA 1.804 63.867 62.300 -0.394 0.000 1.024 17 V CB -1.011 30.327 31.823 -0.809 0.000 0.651 17 V HN 0.620 nan 8.190 nan 0.000 0.449 18 G N 0.068 108.689 108.800 -0.298 0.000 2.596 18 G HA2 -0.307 3.648 3.960 -0.009 0.000 0.295 18 G HA3 -0.307 3.648 3.960 -0.009 0.000 0.295 18 G C 0.982 175.738 174.900 -0.241 0.000 1.240 18 G CA 0.446 45.431 45.100 -0.193 0.000 0.985 18 G HN 1.228 nan 8.290 nan 0.000 0.555 19 A N -0.856 121.824 122.820 -0.233 0.000 2.248 19 A HA 0.177 4.491 4.320 -0.009 0.000 0.210 19 A C 1.683 178.966 177.584 -0.501 0.000 1.174 19 A CA 1.840 53.689 52.037 -0.314 0.000 0.750 19 A CB -0.527 18.291 19.000 -0.304 0.000 0.780 19 A HN 0.700 nan 8.150 nan 0.000 0.478 20 H N -0.942 117.855 119.070 -0.456 0.000 2.548 20 H HA 0.182 4.732 4.556 -0.009 0.000 0.265 20 H C 2.384 177.238 175.328 -0.790 0.000 0.969 20 H CA 0.621 56.245 56.048 -0.707 0.000 1.155 20 H CB -0.071 28.939 29.762 -1.254 0.000 1.394 20 H HN 0.564 nan 8.280 nan 0.000 0.570 21 A N 1.344 123.859 122.820 -0.508 0.000 1.893 21 A HA -0.283 4.031 4.320 -0.009 0.000 0.222 21 A C 2.786 180.275 177.584 -0.158 0.000 1.309 21 A CA 2.321 54.143 52.037 -0.358 0.000 0.681 21 A CB -1.422 17.459 19.000 -0.200 0.000 0.842 21 A HN 0.483 nan 8.150 nan 0.000 0.468 22 G N -1.050 107.685 108.800 -0.109 0.000 2.440 22 G HA2 -0.226 3.729 3.960 -0.009 0.000 0.218 22 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.218 22 G C 1.396 176.292 174.900 -0.007 0.000 1.154 22 G CA 1.208 46.291 45.100 -0.028 0.000 0.767 22 G HN 0.712 nan 8.290 nan 0.000 0.552 23 E N -0.394 119.777 120.200 -0.049 0.000 2.077 23 E HA -0.146 4.198 4.350 -0.009 0.000 0.193 23 E C 2.308 178.998 176.600 0.150 0.000 0.989 23 E CA 1.133 57.557 56.400 0.041 0.000 0.800 23 E CB -0.232 29.507 29.700 0.065 0.000 0.746 23 E HN 0.506 nan 8.360 nan 0.000 0.452 24 Y N 0.386 120.613 120.300 -0.122 0.000 2.242 24 Y HA -0.049 4.495 4.550 -0.009 0.000 0.291 24 Y C 2.549 178.421 175.900 -0.046 0.000 1.137 24 Y CA 1.014 59.019 58.100 -0.159 0.000 1.181 24 Y CB -1.311 37.008 38.460 -0.236 0.000 0.989 24 Y HN 0.086 nan 8.280 nan 0.000 0.527 25 G N -0.304 108.589 108.800 0.156 0.000 2.421 25 G HA2 -0.187 3.768 3.960 -0.009 0.000 0.216 25 G HA3 -0.187 3.768 3.960 -0.009 0.000 0.216 25 G C 1.972 176.924 174.900 0.087 0.000 1.171 25 G CA 1.253 46.432 45.100 0.133 0.000 0.775 25 G HN 0.451 nan 8.290 nan 0.000 0.543 26 A N 0.632 123.500 122.820 0.080 0.000 1.930 26 A HA -0.011 4.304 4.320 -0.009 0.000 0.217 26 A C 2.154 179.756 177.584 0.031 0.000 1.175 26 A CA 2.016 54.093 52.037 0.066 0.000 0.627 26 A CB -0.434 18.604 19.000 0.062 0.000 0.815 26 A HN 0.503 nan 8.150 nan 0.000 0.443 27 E N -0.049 120.171 120.200 0.034 0.000 2.072 27 E HA -0.101 4.244 4.350 -0.009 0.000 0.191 27 E C 2.114 178.701 176.600 -0.022 0.000 0.985 27 E CA 1.023 57.430 56.400 0.012 0.000 0.801 27 E CB -0.276 29.446 29.700 0.036 0.000 0.750 27 E HN 0.513 nan 8.360 nan 0.000 0.452 28 A N 1.148 123.958 122.820 -0.018 0.000 1.902 28 A HA -0.163 4.151 4.320 -0.009 0.000 0.217 28 A C 2.218 179.725 177.584 -0.128 0.000 1.181 28 A CA 1.285 53.292 52.037 -0.050 0.000 0.623 28 A CB -0.694 18.303 19.000 -0.005 0.000 0.818 28 A HN 0.324 nan 8.150 nan 0.000 0.443 29 L N -0.913 120.212 121.223 -0.164 0.000 2.017 29 L HA -0.199 4.136 4.340 -0.009 0.000 0.208 29 L C 2.707 179.289 176.870 -0.479 0.000 1.073 29 L CA 1.840 56.422 54.840 -0.430 0.000 0.745 29 L CB -0.550 41.342 42.059 -0.278 0.000 0.894 29 L HN 0.617 nan 8.230 nan 0.000 0.432 30 E N 0.542 120.667 120.200 -0.125 0.000 2.077 30 E HA -0.244 4.100 4.350 -0.009 0.000 0.193 30 E C 2.342 178.928 176.600 -0.024 0.000 0.989 30 E CA 1.089 57.499 56.400 0.016 0.000 0.800 30 E CB 0.091 29.800 29.700 0.015 0.000 0.746 30 E HN 0.360 nan 8.360 nan 0.000 0.452 31 R N 0.005 120.466 120.500 -0.066 0.000 2.091 31 R HA -0.150 4.185 4.340 -0.009 0.000 0.238 31 R C 2.560 178.831 176.300 -0.048 0.000 1.136 31 R CA 1.855 57.923 56.100 -0.053 0.000 0.959 31 R CB -0.332 29.932 30.300 -0.060 0.000 0.856 31 R HN 0.350 nan 8.270 nan 0.000 0.437 32 M N -0.053 119.485 119.600 -0.104 0.000 2.099 32 M HA -0.159 4.315 4.480 -0.009 0.000 0.262 32 M C 1.419 177.732 176.300 0.021 0.000 1.067 32 M CA 1.774 57.059 55.300 -0.025 0.000 1.124 32 M CB -0.045 32.412 32.600 -0.238 0.000 1.353 32 M HN 0.004 nan 8.290 nan 0.000 0.410 33 F N 0.726 120.699 119.950 0.038 0.000 2.171 33 F HA -0.168 4.354 4.527 -0.008 0.000 0.300 33 F C 2.110 177.914 175.800 0.006 0.000 1.090 33 F CA 1.252 59.260 58.000 0.013 0.000 1.293 33 F CB -1.113 37.860 39.000 -0.046 0.000 1.013 33 F HN 0.161 nan 8.300 nan 0.000 0.486 34 L N -1.271 120.037 121.223 0.142 0.000 2.068 34 L HA -0.144 4.190 4.340 -0.009 0.000 0.204 34 L C 2.420 179.251 176.870 -0.066 0.000 1.076 34 L CA 1.180 56.047 54.840 0.044 0.000 0.753 34 L CB -0.686 41.389 42.059 0.026 0.000 0.910 34 L HN 0.012 nan 8.230 nan 0.000 0.439 35 S N -0.655 114.925 115.700 -0.200 0.000 2.387 35 S HA 0.003 4.468 4.470 -0.009 0.000 0.226 35 S C 0.291 174.433 174.600 -0.763 0.000 1.026 35 S CA 0.917 58.770 58.200 -0.580 0.000 0.972 35 S CB -0.012 62.638 63.200 -0.916 0.000 0.814 35 S HN 0.188 nan 8.310 nan 0.000 0.477 36 F N 0.988 120.982 119.950 0.074 0.000 2.660 36 F HA 0.392 4.925 4.527 0.010 0.000 0.352 36 F C -2.249 173.621 175.800 0.117 0.000 1.257 36 F CA -2.502 55.547 58.000 0.081 0.000 1.200 36 F CB 1.086 40.128 39.000 0.069 0.000 1.473 36 F HN -0.064 nan 8.300 nan 0.000 0.561 37 P HA -0.167 nan 4.420 nan 0.000 0.221 37 P C 1.638 179.052 177.300 0.190 0.000 1.145 37 P CA 1.540 64.746 63.100 0.176 0.000 0.795 37 P CB -0.249 31.510 31.700 0.099 0.000 0.775 38 T N -3.206 111.469 114.554 0.201 0.000 2.962 38 T HA -0.133 4.212 4.350 -0.009 0.000 0.270 38 T C 1.685 176.525 174.700 0.233 0.000 1.088 38 T CA 1.846 64.048 62.100 0.170 0.000 1.127 38 T CB -1.728 67.234 68.868 0.156 0.000 0.883 38 T HN 0.262 nan 8.240 nan 0.000 0.493 39 T N 0.192 114.945 114.554 0.331 0.000 2.962 39 T HA 0.048 4.392 4.350 -0.009 0.000 0.270 39 T C 1.790 176.836 174.700 0.577 0.000 1.088 39 T CA 0.578 62.961 62.100 0.472 0.000 1.127 39 T CB -0.439 68.668 68.868 0.399 0.000 0.883 39 T HN 0.438 nan 8.240 nan 0.000 0.493 40 K N 0.667 121.296 120.400 0.381 0.000 2.280 40 K HA -0.045 4.270 4.320 -0.009 0.000 0.202 40 K C 2.401 179.088 176.600 0.145 0.000 1.047 40 K CA 1.284 57.675 56.287 0.172 0.000 0.942 40 K CB -0.492 31.998 32.500 -0.016 0.000 0.739 40 K HN 0.301 nan 8.250 nan 0.000 0.457 41 T N 0.493 115.096 114.554 0.082 0.000 2.778 41 T HA -0.165 4.180 4.350 -0.009 0.000 0.269 41 T C 1.125 175.679 174.700 -0.243 0.000 1.050 41 T CA 1.343 63.372 62.100 -0.118 0.000 1.137 41 T CB -0.215 68.534 68.868 -0.199 0.000 0.860 41 T HN 0.257 nan 8.240 nan 0.000 0.468 42 Y N -0.821 119.466 120.300 -0.022 0.000 2.546 42 Y HA 0.239 4.782 4.550 -0.011 0.000 0.287 42 Y C 0.407 175.960 175.900 -0.579 0.000 1.158 42 Y CA -0.020 57.914 58.100 -0.277 0.000 1.307 42 Y CB 0.080 38.317 38.460 -0.373 0.000 1.036 42 Y HN 0.173 nan 8.280 nan 0.000 0.532 43 F N 0.437 120.312 119.950 -0.126 0.000 2.627 43 F HA 0.340 4.859 4.527 -0.013 0.000 0.329 43 F C -1.682 174.016 175.800 -0.170 0.000 1.378 43 F CA -2.605 55.200 58.000 -0.324 0.000 1.134 43 F CB 0.418 39.010 39.000 -0.679 0.000 1.229 43 F HN -0.115 nan 8.300 nan 0.000 0.537 44 P HA -0.188 nan 4.420 nan 0.000 0.216 44 P C 0.618 177.764 177.300 -0.256 0.000 1.150 44 P CA 1.701 64.672 63.100 -0.216 0.000 0.837 44 P CB 0.156 31.623 31.700 -0.388 0.000 0.786 45 H N -2.035 117.142 119.070 0.178 0.000 2.524 45 H HA 0.269 4.820 4.556 -0.009 0.000 0.299 45 H C 0.047 175.550 175.328 0.291 0.000 1.074 45 H CA -0.384 55.779 56.048 0.191 0.000 1.115 45 H CB -0.351 29.489 29.762 0.130 0.000 1.522 45 H HN 0.111 nan 8.280 nan 0.000 0.543 46 F N 1.336 121.331 119.950 0.075 0.000 2.440 46 F HA 0.157 4.681 4.527 -0.005 0.000 0.328 46 F C 0.690 176.470 175.800 -0.034 0.000 1.070 46 F CA -1.463 56.555 58.000 0.031 0.000 1.011 46 F CB 1.313 40.319 39.000 0.010 0.000 1.226 46 F HN -0.013 nan 8.300 nan 0.000 0.491 47 D N 2.368 122.813 120.400 0.075 0.000 2.428 47 D HA 0.199 4.833 4.640 -0.009 0.000 0.221 47 D C -0.113 176.198 176.300 0.018 0.000 1.123 47 D CA -0.118 53.896 54.000 0.022 0.000 0.869 47 D CB 0.441 41.236 40.800 -0.008 0.000 1.032 47 D HN 0.206 nan 8.370 nan 0.000 0.506 48 L N 2.973 124.174 121.223 -0.037 0.000 2.688 48 L HA 0.171 4.505 4.340 -0.009 0.000 0.234 48 L C 0.811 177.656 176.870 -0.042 0.000 1.192 48 L CA -0.019 54.743 54.840 -0.129 0.000 0.984 48 L CB -1.292 40.548 42.059 -0.366 0.000 1.232 48 L HN 0.399 nan 8.230 nan 0.000 0.465 49 S N -2.725 112.977 115.700 0.003 0.000 2.608 49 S HA -0.001 4.464 4.470 -0.009 0.000 0.261 49 S C 1.572 176.215 174.600 0.072 0.000 1.314 49 S CA -0.140 58.087 58.200 0.045 0.000 0.992 49 S CB 0.530 63.758 63.200 0.046 0.000 0.935 49 S HN 0.430 nan 8.310 nan 0.000 0.564 50 H N 1.749 120.837 119.070 0.029 0.000 2.261 50 H HA -0.155 4.396 4.556 -0.009 0.000 0.290 50 H C 1.595 176.949 175.328 0.043 0.000 1.081 50 H CA 2.334 58.404 56.048 0.038 0.000 1.196 50 H CB -0.872 28.906 29.762 0.027 0.000 1.350 50 H HN 0.807 nan 8.280 nan 0.000 0.498 51 G N 0.680 109.541 108.800 0.102 0.000 3.702 51 G HA2 0.088 4.043 3.960 -0.009 0.000 0.288 51 G HA3 0.088 4.043 3.960 -0.009 0.000 0.288 51 G C -0.038 174.868 174.900 0.010 0.000 1.193 51 G CA 0.219 45.320 45.100 0.001 0.000 0.952 51 G HN 0.426 nan 8.290 nan 0.000 0.544 52 S N 0.187 115.893 115.700 0.010 0.000 2.626 52 S HA 0.217 4.681 4.470 -0.009 0.000 0.303 52 S C 1.821 176.433 174.600 0.020 0.000 1.256 52 S CA 0.335 58.547 58.200 0.020 0.000 1.069 52 S CB 0.735 63.951 63.200 0.026 0.000 0.807 52 S HN 0.597 nan 8.310 nan 0.000 0.500 53 A N 4.389 127.216 122.820 0.011 0.000 2.014 53 A HA -0.033 4.282 4.320 -0.009 0.000 0.218 53 A C 2.122 179.710 177.584 0.007 0.000 1.163 53 A CA 1.319 53.362 52.037 0.009 0.000 0.652 53 A CB -0.553 18.448 19.000 0.000 0.000 0.808 53 A HN 0.937 nan 8.150 nan 0.000 0.449 54 Q N -0.513 119.275 119.800 -0.021 0.000 2.084 54 Q HA -0.111 4.223 4.340 -0.009 0.000 0.202 54 Q C 1.963 178.000 176.000 0.062 0.000 0.978 54 Q CA 1.742 57.498 55.803 -0.078 0.000 0.844 54 Q CB -0.142 28.450 28.738 -0.244 0.000 0.898 54 Q HN 0.459 nan 8.270 nan 0.000 0.426 55 V N 0.466 120.457 119.914 0.127 0.000 2.453 55 V HA -0.225 3.890 4.120 -0.009 0.000 0.247 55 V C 1.938 178.145 176.094 0.188 0.000 1.048 55 V CA 1.656 64.095 62.300 0.232 0.000 1.049 55 V CB -0.285 31.657 31.823 0.199 0.000 0.672 55 V HN 0.231 nan 8.190 nan 0.000 0.457 56 K N 0.694 121.158 120.400 0.107 0.000 2.026 56 K HA -0.094 4.221 4.320 -0.009 0.000 0.208 56 K C 2.191 178.849 176.600 0.096 0.000 1.048 56 K CA 1.557 57.892 56.287 0.080 0.000 0.929 56 K CB -0.938 31.588 32.500 0.043 0.000 0.713 56 K HN 0.501 nan 8.250 nan 0.000 0.439 57 G N -0.558 108.302 108.800 0.101 0.000 2.418 57 G HA2 -0.305 3.649 3.960 -0.009 0.000 0.217 57 G HA3 -0.305 3.649 3.960 -0.009 0.000 0.217 57 G C 1.355 176.346 174.900 0.151 0.000 1.158 57 G CA 1.190 46.350 45.100 0.099 0.000 0.771 57 G HN 0.344 nan 8.290 nan 0.000 0.545 58 H N 0.563 119.727 119.070 0.157 0.000 2.389 58 H HA 0.033 4.582 4.556 -0.011 0.000 0.299 58 H C 2.749 178.191 175.328 0.189 0.000 1.081 58 H CA 1.643 57.839 56.048 0.246 0.000 1.345 58 H CB -0.453 29.577 29.762 0.447 0.000 1.393 58 H HN 0.258 nan 8.280 nan 0.000 0.520 59 G N 0.960 109.872 108.800 0.186 0.000 2.469 59 G HA2 -0.298 3.656 3.960 -0.009 0.000 0.219 59 G HA3 -0.298 3.656 3.960 -0.009 0.000 0.219 59 G C 1.490 176.433 174.900 0.071 0.000 1.150 59 G CA 1.080 46.249 45.100 0.115 0.000 0.763 59 G HN 0.453 nan 8.290 nan 0.000 0.561 60 K N 0.857 121.290 120.400 0.055 0.000 2.057 60 K HA -0.053 4.262 4.320 -0.009 0.000 0.207 60 K C 2.315 178.935 176.600 0.034 0.000 1.049 60 K CA 1.148 57.459 56.287 0.040 0.000 0.931 60 K CB -0.320 32.196 32.500 0.027 0.000 0.714 60 K HN 0.248 nan 8.250 nan 0.000 0.440 61 K N 1.179 121.571 120.400 -0.013 0.000 2.032 61 K HA -0.095 4.219 4.320 -0.009 0.000 0.209 61 K C 2.308 178.899 176.600 -0.015 0.000 1.048 61 K CA 1.460 57.721 56.287 -0.043 0.000 0.927 61 K CB -0.374 32.032 32.500 -0.156 0.000 0.712 61 K HN -0.059 nan 8.250 nan 0.000 0.441 62 V N 1.590 121.483 119.914 -0.035 0.000 2.295 62 V HA -0.268 3.846 4.120 -0.009 0.000 0.246 62 V C 2.447 178.613 176.094 0.120 0.000 1.049 62 V CA 2.104 64.428 62.300 0.039 0.000 1.024 62 V CB -0.799 31.059 31.823 0.057 0.000 0.648 62 V HN 0.378 nan 8.190 nan 0.000 0.447 63 A N -0.185 122.740 122.820 0.175 0.000 1.933 63 A HA -0.260 4.055 4.320 -0.009 0.000 0.218 63 A C 1.979 179.763 177.584 0.334 0.000 1.175 63 A CA 2.070 54.312 52.037 0.343 0.000 0.628 63 A CB -0.642 18.515 19.000 0.261 0.000 0.814 63 A HN 0.541 nan 8.150 nan 0.000 0.444 64 D N -0.050 120.465 120.400 0.190 0.000 2.178 64 D HA -0.014 4.621 4.640 -0.009 0.000 0.202 64 D C 2.181 178.565 176.300 0.139 0.000 0.974 64 D CA 1.360 55.459 54.000 0.165 0.000 0.841 64 D CB -0.345 40.517 40.800 0.102 0.000 0.953 64 D HN 0.429 nan 8.370 nan 0.000 0.478 65 A N 0.433 123.314 122.820 0.101 0.000 1.930 65 A HA -0.088 4.226 4.320 -0.009 0.000 0.217 65 A C 2.329 179.927 177.584 0.023 0.000 1.175 65 A CA 0.756 52.831 52.037 0.062 0.000 0.627 65 A CB -0.607 18.423 19.000 0.050 0.000 0.815 65 A HN 0.209 nan 8.150 nan 0.000 0.443 66 L N -0.899 120.314 121.223 -0.017 0.000 2.093 66 L HA -0.126 4.208 4.340 -0.009 0.000 0.208 66 L C 2.725 179.425 176.870 -0.284 0.000 1.085 66 L CA 1.606 56.301 54.840 -0.242 0.000 0.755 66 L CB -0.912 40.808 42.059 -0.565 0.000 0.904 66 L HN 0.318 nan 8.230 nan 0.000 0.435 67 T N -0.560 113.994 114.554 0.001 0.000 2.746 67 T HA -0.212 4.133 4.350 -0.009 0.000 0.267 67 T C 1.779 176.546 174.700 0.112 0.000 1.039 67 T CA 1.614 63.822 62.100 0.179 0.000 1.142 67 T CB -0.377 68.725 68.868 0.391 0.000 0.866 67 T HN 0.385 nan 8.240 nan 0.000 0.444 68 N N 1.226 120.005 118.700 0.132 0.000 2.069 68 N HA -0.154 4.580 4.740 -0.009 0.000 0.191 68 N C 2.166 177.827 175.510 0.251 0.000 1.031 68 N CA 1.566 54.738 53.050 0.204 0.000 0.852 68 N CB -0.232 38.344 38.487 0.149 0.000 1.018 68 N HN 0.383 nan 8.380 nan 0.000 0.423 69 A N 0.958 123.862 122.820 0.139 0.000 1.908 69 A HA -0.077 4.238 4.320 -0.009 0.000 0.218 69 A C 2.542 180.260 177.584 0.223 0.000 1.181 69 A CA 1.446 53.585 52.037 0.169 0.000 0.627 69 A CB -0.824 18.217 19.000 0.068 0.000 0.818 69 A HN 0.224 nan 8.150 nan 0.000 0.445 70 V N -0.341 119.644 119.914 0.119 0.000 2.343 70 V HA -0.178 3.937 4.120 -0.009 0.000 0.247 70 V C 2.443 178.525 176.094 -0.020 0.000 1.051 70 V CA 1.693 63.972 62.300 -0.034 0.000 1.036 70 V CB -0.966 30.746 31.823 -0.185 0.000 0.654 70 V HN 0.584 nan 8.190 nan 0.000 0.451 71 A N -1.173 121.633 122.820 -0.023 0.000 2.543 71 A HA 0.203 4.517 4.320 -0.009 0.000 0.258 71 A C 0.490 177.767 177.584 -0.511 0.000 1.391 71 A CA 0.281 52.197 52.037 -0.203 0.000 1.066 71 A CB -0.866 18.010 19.000 -0.206 0.000 0.972 71 A HN 0.825 nan 8.150 nan 0.000 0.560 72 H N -3.457 115.634 119.070 0.035 0.000 3.808 72 H HA 0.006 4.556 4.556 -0.010 0.000 0.267 72 H C 0.930 176.281 175.328 0.038 0.000 1.168 72 H CA 0.149 56.217 56.048 0.032 0.000 1.089 72 H CB -0.685 29.095 29.762 0.031 0.000 3.342 72 H HN 0.096 nan 8.280 nan 0.000 0.721 73 V N 0.511 120.489 119.914 0.106 0.000 2.370 73 V HA -0.263 3.851 4.120 -0.009 0.000 0.252 73 V C 1.338 177.482 176.094 0.082 0.000 1.068 73 V CA 2.588 64.957 62.300 0.114 0.000 1.061 73 V CB 0.033 31.901 31.823 0.075 0.000 0.656 73 V HN 0.495 nan 8.190 nan 0.000 0.455 74 D N -0.750 119.685 120.400 0.058 0.000 2.349 74 D HA 0.035 4.669 4.640 -0.009 0.000 0.224 74 D C 0.555 176.876 176.300 0.034 0.000 1.029 74 D CA 0.890 54.912 54.000 0.037 0.000 0.879 74 D CB 0.203 41.017 40.800 0.024 0.000 0.906 74 D HN 0.649 nan 8.370 nan 0.000 0.528 75 D N -0.526 119.908 120.400 0.056 0.000 3.256 75 D HA 0.100 4.735 4.640 -0.009 0.000 0.332 75 D C 1.291 177.609 176.300 0.029 0.000 1.327 75 D CA -0.103 53.917 54.000 0.033 0.000 0.735 75 D CB -0.056 40.773 40.800 0.047 0.000 1.280 75 D HN -0.221 nan 8.370 nan 0.000 0.572 76 M N 0.032 119.640 119.600 0.012 0.000 2.108 76 M HA -0.027 4.448 4.480 -0.009 0.000 0.261 76 M C -0.844 175.435 176.300 -0.035 0.000 1.066 76 M CA 1.796 57.095 55.300 -0.003 0.000 1.107 76 M CB -1.069 31.514 32.600 -0.028 0.000 1.356 76 M HN 0.173 nan 8.290 nan 0.000 0.406 77 P HA -0.128 nan 4.420 nan 0.000 0.215 77 P C 0.854 178.197 177.300 0.071 0.000 1.153 77 P CA 1.287 64.294 63.100 -0.156 0.000 0.853 77 P CB -0.224 31.160 31.700 -0.527 0.000 0.788 78 N N -0.679 118.034 118.700 0.020 0.000 2.166 78 N HA -0.099 4.636 4.740 -0.009 0.000 0.186 78 N C 1.673 177.179 175.510 -0.008 0.000 1.019 78 N CA 1.590 54.663 53.050 0.038 0.000 0.856 78 N CB -0.882 37.613 38.487 0.014 0.000 0.993 78 N HN 0.069 nan 8.380 nan 0.000 0.426 79 A N 0.114 122.894 122.820 -0.067 0.000 2.016 79 A HA 0.109 4.424 4.320 -0.009 0.000 0.217 79 A C 1.830 179.364 177.584 -0.083 0.000 1.162 79 A CA 0.627 52.549 52.037 -0.192 0.000 0.662 79 A CB -0.134 18.643 19.000 -0.371 0.000 0.812 79 A HN 0.221 nan 8.150 nan 0.000 0.450 80 L N 0.371 121.599 121.223 0.008 0.000 2.769 80 L HA 0.047 4.382 4.340 -0.009 0.000 0.240 80 L C 2.228 179.162 176.870 0.106 0.000 1.163 80 L CA 0.597 55.468 54.840 0.050 0.000 0.962 80 L CB 0.072 42.158 42.059 0.045 0.000 1.258 80 L HN 0.493 nan 8.230 nan 0.000 0.513 81 S N 0.805 116.576 115.700 0.119 0.000 2.374 81 S HA -0.279 4.185 4.470 -0.009 0.000 0.227 81 S C 2.158 176.755 174.600 -0.005 0.000 1.037 81 S CA 1.245 59.486 58.200 0.069 0.000 1.024 81 S CB -0.309 62.925 63.200 0.057 0.000 0.861 81 S HN 0.402 nan 8.310 nan 0.000 0.456 82 A N 1.732 124.559 122.820 0.011 0.000 1.972 82 A HA 0.178 4.492 4.320 -0.009 0.000 0.219 82 A C 2.333 179.949 177.584 0.054 0.000 1.169 82 A CA 1.315 53.357 52.037 0.008 0.000 0.635 82 A CB -0.735 18.271 19.000 0.010 0.000 0.810 82 A HN 0.565 nan 8.150 nan 0.000 0.446 83 L N -0.804 120.478 121.223 0.099 0.000 2.156 83 L HA -0.101 4.234 4.340 -0.009 0.000 0.208 83 L C 2.770 179.793 176.870 0.255 0.000 1.095 83 L CA 1.174 56.138 54.840 0.206 0.000 0.770 83 L CB -0.413 41.759 42.059 0.190 0.000 0.914 83 L HN 0.323 nan 8.230 nan 0.000 0.439 84 S N -0.451 115.332 115.700 0.138 0.000 2.356 84 S HA -0.209 4.256 4.470 -0.009 0.000 0.223 84 S C 1.618 176.313 174.600 0.158 0.000 1.032 84 S CA 1.191 59.447 58.200 0.093 0.000 1.005 84 S CB -0.247 62.907 63.200 -0.076 0.000 0.867 84 S HN 0.434 nan 8.310 nan 0.000 0.449 85 D N 1.178 121.657 120.400 0.133 0.000 2.106 85 D HA -0.123 4.512 4.640 -0.009 0.000 0.191 85 D C 1.966 178.366 176.300 0.167 0.000 0.997 85 D CA 0.973 55.087 54.000 0.190 0.000 0.834 85 D CB -0.188 40.542 40.800 -0.116 0.000 0.956 85 D HN 0.230 nan 8.370 nan 0.000 0.448 86 L N 0.308 121.577 121.223 0.077 0.000 1.976 86 L HA -0.230 4.105 4.340 -0.009 0.000 0.209 86 L C 2.381 179.217 176.870 -0.056 0.000 1.071 86 L CA 1.761 56.587 54.840 -0.023 0.000 0.746 86 L CB -0.428 41.574 42.059 -0.095 0.000 0.890 86 L HN 0.134 nan 8.230 nan 0.000 0.432 87 H N -0.787 118.340 119.070 0.094 0.000 2.333 87 H HA -0.029 4.522 4.556 -0.008 0.000 0.302 87 H C 2.100 177.468 175.328 0.066 0.000 1.075 87 H CA 1.579 57.692 56.048 0.109 0.000 1.348 87 H CB -0.096 29.802 29.762 0.228 0.000 1.393 87 H HN 0.477 nan 8.280 nan 0.000 0.509 88 A N 0.194 123.088 122.820 0.124 0.000 1.861 88 A HA -0.078 4.237 4.320 -0.009 0.000 0.212 88 A C 1.740 179.262 177.584 -0.103 0.000 1.199 88 A CA 1.309 53.315 52.037 -0.051 0.000 0.613 88 A CB -0.456 18.429 19.000 -0.192 0.000 0.846 88 A HN 0.425 nan 8.150 nan 0.000 0.446 89 H N -0.440 118.623 119.070 -0.012 0.000 2.317 89 H HA 0.069 4.622 4.556 -0.005 0.000 0.304 89 H C 2.035 177.357 175.328 -0.011 0.000 1.067 89 H CA 1.580 57.616 56.048 -0.021 0.000 1.352 89 H CB -0.050 29.686 29.762 -0.043 0.000 1.398 89 H HN 0.449 nan 8.280 nan 0.000 0.510 90 K N 0.862 121.339 120.400 0.128 0.000 2.021 90 K HA -0.012 4.302 4.320 -0.009 0.000 0.205 90 K C 1.812 178.434 176.600 0.037 0.000 1.047 90 K CA 0.979 57.299 56.287 0.055 0.000 0.943 90 K CB -0.009 32.502 32.500 0.018 0.000 0.725 90 K HN 0.210 nan 8.250 nan 0.000 0.439 91 L N 0.501 121.739 121.223 0.025 0.000 2.270 91 L HA 0.107 4.441 4.340 -0.009 0.000 0.210 91 L C 0.417 177.357 176.870 0.117 0.000 1.104 91 L CA 0.214 55.082 54.840 0.046 0.000 0.804 91 L CB -0.155 41.889 42.059 -0.025 0.000 0.937 91 L HN 0.216 nan 8.230 nan 0.000 0.450 92 R N 0.094 120.653 120.500 0.097 0.000 3.264 92 R HA -0.130 4.205 4.340 -0.009 0.000 0.251 92 R C -0.558 175.850 176.300 0.181 0.000 0.971 92 R CA -0.157 56.006 56.100 0.105 0.000 0.658 92 R CB -2.277 28.072 30.300 0.082 0.000 1.095 92 R HN 0.077 nan 8.270 nan 0.000 0.443 93 V N 1.499 121.507 119.914 0.157 0.000 2.479 93 V HA -0.017 4.098 4.120 -0.009 0.000 0.281 93 V C 1.145 177.327 176.094 0.147 0.000 1.031 93 V CA -0.053 62.284 62.300 0.062 0.000 1.038 93 V CB 1.096 32.881 31.823 -0.063 0.000 0.981 93 V HN 0.204 nan 8.190 nan 0.000 0.478 94 D N 8.163 128.665 120.400 0.170 0.000 2.458 94 D HA 0.046 4.680 4.640 -0.009 0.000 0.243 94 D C -1.283 175.110 176.300 0.156 0.000 1.146 94 D CA -1.516 52.572 54.000 0.146 0.000 0.877 94 D CB 1.844 42.742 40.800 0.163 0.000 1.176 94 D HN 0.255 nan 8.370 nan 0.000 0.461 95 P HA -0.180 nan 4.420 nan 0.000 0.218 95 P C 1.613 179.009 177.300 0.160 0.000 1.146 95 P CA 0.383 63.574 63.100 0.153 0.000 0.813 95 P CB 0.182 31.892 31.700 0.016 0.000 0.778 96 V N 0.253 120.216 119.914 0.081 0.000 2.469 96 V HA -0.299 3.816 4.120 -0.009 0.000 0.251 96 V C 1.804 177.890 176.094 -0.013 0.000 1.064 96 V CA 2.314 64.628 62.300 0.023 0.000 1.066 96 V CB -1.385 30.440 31.823 0.004 0.000 0.667 96 V HN 0.101 nan 8.190 nan 0.000 0.461 97 N N -0.522 118.174 118.700 -0.007 0.000 2.223 97 N HA -0.134 4.600 4.740 -0.009 0.000 0.185 97 N C 1.593 176.969 175.510 -0.223 0.000 1.016 97 N CA 1.681 54.645 53.050 -0.144 0.000 0.863 97 N CB -0.323 38.028 38.487 -0.227 0.000 0.983 97 N HN 0.539 nan 8.380 nan 0.000 0.429 98 F N 1.308 121.186 119.950 -0.119 0.000 2.216 98 F HA -0.055 4.459 4.527 -0.022 0.000 0.300 98 F C 2.062 177.805 175.800 -0.096 0.000 1.085 98 F CA 1.033 58.965 58.000 -0.114 0.000 1.326 98 F CB -0.071 38.857 39.000 -0.120 0.000 1.027 98 F HN -0.055 nan 8.300 nan 0.000 0.497 99 K N 0.193 120.623 120.400 0.049 0.000 2.057 99 K HA -0.110 4.205 4.320 -0.009 0.000 0.206 99 K C 1.998 178.558 176.600 -0.067 0.000 1.050 99 K CA 1.202 57.486 56.287 -0.005 0.000 0.935 99 K CB -0.361 32.115 32.500 -0.039 0.000 0.715 99 K HN 0.255 nan 8.250 nan 0.000 0.439 100 L N 0.515 121.618 121.223 -0.199 0.000 1.994 100 L HA -0.198 4.136 4.340 -0.009 0.000 0.208 100 L C 2.451 179.263 176.870 -0.097 0.000 1.071 100 L CA 0.785 55.418 54.840 -0.345 0.000 0.745 100 L CB -0.605 41.079 42.059 -0.625 0.000 0.892 100 L HN 0.161 nan 8.230 nan 0.000 0.431 101 L N -0.333 120.818 121.223 -0.121 0.000 2.046 101 L HA -0.158 4.177 4.340 -0.009 0.000 0.208 101 L C 2.632 179.497 176.870 -0.009 0.000 1.077 101 L CA 1.692 56.480 54.840 -0.086 0.000 0.747 101 L CB -0.535 41.419 42.059 -0.174 0.000 0.896 101 L HN 0.091 nan 8.230 nan 0.000 0.432 102 S N -1.256 114.457 115.700 0.022 0.000 2.359 102 S HA -0.281 4.184 4.470 -0.009 0.000 0.224 102 S C 1.970 176.641 174.600 0.118 0.000 1.035 102 S CA 1.432 59.676 58.200 0.074 0.000 1.018 102 S CB -0.697 62.554 63.200 0.086 0.000 0.876 102 S HN 0.700 nan 8.310 nan 0.000 0.448 103 H N 0.048 119.142 119.070 0.039 0.000 2.319 103 H HA -0.124 4.430 4.556 -0.002 0.000 0.299 103 H C 2.051 177.423 175.328 0.073 0.000 1.092 103 H CA 1.784 57.876 56.048 0.073 0.000 1.302 103 H CB -0.309 29.501 29.762 0.080 0.000 1.373 103 H HN 0.409 nan 8.280 nan 0.000 0.497 104 C N 0.724 120.001 119.300 -0.040 0.000 2.435 104 C HA -0.095 4.359 4.460 -0.009 0.000 0.279 104 C C 2.860 177.785 174.990 -0.108 0.000 1.321 104 C CA 0.161 59.112 59.018 -0.111 0.000 1.752 104 C CB -1.026 26.715 27.740 0.001 0.000 1.959 104 C HN 0.501 nan 8.230 nan 0.000 0.500 105 L N 0.374 121.577 121.223 -0.033 0.000 2.109 105 L HA 0.018 4.353 4.340 -0.009 0.000 0.207 105 L C 2.285 179.150 176.870 -0.007 0.000 1.086 105 L CA 1.602 56.457 54.840 0.026 0.000 0.760 105 L CB -1.054 41.067 42.059 0.103 0.000 0.910 105 L HN 0.315 nan 8.230 nan 0.000 0.437 106 L N -1.993 119.215 121.223 -0.026 0.000 2.056 106 L HA -0.196 4.138 4.340 -0.009 0.000 0.207 106 L C 2.430 179.106 176.870 -0.325 0.000 1.078 106 L CA 0.719 55.526 54.840 -0.055 0.000 0.749 106 L CB -0.545 41.560 42.059 0.076 0.000 0.901 106 L HN 0.052 nan 8.230 nan 0.000 0.433 107 V N -0.393 119.318 119.914 -0.338 0.000 2.343 107 V HA -0.298 3.816 4.120 -0.009 0.000 0.247 107 V C 2.563 178.461 176.094 -0.326 0.000 1.051 107 V CA 2.391 64.470 62.300 -0.370 0.000 1.036 107 V CB -0.763 30.835 31.823 -0.375 0.000 0.654 107 V HN 0.494 nan 8.190 nan 0.000 0.451 108 T N 0.278 114.690 114.554 -0.236 0.000 2.708 108 T HA -0.155 4.190 4.350 -0.009 0.000 0.266 108 T C 1.880 176.431 174.700 -0.248 0.000 1.037 108 T CA 1.382 63.372 62.100 -0.183 0.000 1.146 108 T CB -0.330 68.461 68.868 -0.128 0.000 0.865 108 T HN 0.149 nan 8.240 nan 0.000 0.435 109 L N 1.232 122.294 121.223 -0.268 0.000 2.046 109 L HA 0.038 4.372 4.340 -0.009 0.000 0.208 109 L C 2.810 179.405 176.870 -0.458 0.000 1.077 109 L CA 1.574 56.256 54.840 -0.263 0.000 0.747 109 L CB -1.449 40.576 42.059 -0.057 0.000 0.896 109 L HN 0.259 nan 8.230 nan 0.000 0.432 110 A N -0.806 121.502 122.820 -0.854 0.000 1.902 110 A HA -0.150 4.165 4.320 -0.009 0.000 0.217 110 A C 2.431 179.739 177.584 -0.460 0.000 1.181 110 A CA 1.779 53.226 52.037 -0.983 0.000 0.623 110 A CB -0.876 17.438 19.000 -1.143 0.000 0.818 110 A HN 0.394 nan 8.150 nan 0.000 0.443 111 A N -1.929 120.651 122.820 -0.399 0.000 2.067 111 A HA -0.127 4.187 4.320 -0.009 0.000 0.219 111 A C 1.957 179.261 177.584 -0.467 0.000 1.158 111 A CA 1.483 53.295 52.037 -0.375 0.000 0.661 111 A CB -0.637 18.138 19.000 -0.375 0.000 0.801 111 A HN 0.706 nan 8.150 nan 0.000 0.452 112 H N -1.750 117.108 119.070 -0.353 0.000 2.681 112 H HA 0.308 4.858 4.556 -0.010 0.000 0.268 112 H C -0.080 175.133 175.328 -0.192 0.000 0.967 112 H CA 0.406 56.253 56.048 -0.336 0.000 1.233 112 H CB 0.425 29.766 29.762 -0.702 0.000 1.445 112 H HN 0.312 nan 8.280 nan 0.000 0.494 113 L N 3.255 124.450 121.223 -0.047 0.000 2.679 113 L HA 0.207 4.541 4.340 -0.009 0.000 0.238 113 L C -1.662 175.230 176.870 0.038 0.000 1.330 113 L CA -1.350 53.501 54.840 0.017 0.000 0.935 113 L CB 1.448 43.547 42.059 0.068 0.000 1.243 113 L HN -0.042 nan 8.230 nan 0.000 0.484 114 P HA -0.219 nan 4.420 nan 0.000 0.215 114 P C 1.399 178.743 177.300 0.074 0.000 1.153 114 P CA 1.510 64.628 63.100 0.031 0.000 0.853 114 P CB 0.525 32.220 31.700 -0.009 0.000 0.788 115 A N 0.325 123.178 122.820 0.055 0.000 1.968 115 A HA -0.123 4.191 4.320 -0.009 0.000 0.217 115 A C 2.128 179.756 177.584 0.073 0.000 1.169 115 A CA 1.207 53.277 52.037 0.055 0.000 0.638 115 A CB -0.706 18.314 19.000 0.034 0.000 0.812 115 A HN 0.097 nan 8.150 nan 0.000 0.446 116 E N -0.837 119.420 120.200 0.095 0.000 2.158 116 E HA -0.036 4.308 4.350 -0.009 0.000 0.191 116 E C 0.272 176.962 176.600 0.151 0.000 0.982 116 E CA 0.212 56.676 56.400 0.107 0.000 0.823 116 E CB -0.436 29.335 29.700 0.120 0.000 0.766 116 E HN 0.561 nan 8.360 nan 0.000 0.468 117 F N 3.747 123.710 119.950 0.021 0.000 2.651 117 F HA 0.026 4.546 4.527 -0.013 0.000 0.369 117 F C 0.580 176.410 175.800 0.051 0.000 1.187 117 F CA -0.263 57.754 58.000 0.027 0.000 1.335 117 F CB -0.454 38.538 39.000 -0.013 0.000 1.707 117 F HN -0.232 nan 8.300 nan 0.000 0.637 118 T N 0.259 114.774 114.554 -0.065 0.000 2.849 118 T HA 0.273 4.618 4.350 -0.009 0.000 0.284 118 T C -1.553 173.051 174.700 -0.160 0.000 1.004 118 T CA -1.726 60.336 62.100 -0.063 0.000 1.021 118 T CB 1.419 70.270 68.868 -0.027 0.000 1.013 118 T HN 0.062 nan 8.240 nan 0.000 0.527 119 P HA -0.082 nan 4.420 nan 0.000 0.215 119 P C 1.695 178.918 177.300 -0.127 0.000 1.157 119 P CA 1.717 64.751 63.100 -0.110 0.000 0.874 119 P CB -0.352 31.307 31.700 -0.068 0.000 0.790 120 A N -0.746 122.021 122.820 -0.089 0.000 1.902 120 A HA -0.159 4.156 4.320 -0.009 0.000 0.217 120 A C 2.360 179.901 177.584 -0.071 0.000 1.181 120 A CA 1.925 53.921 52.037 -0.069 0.000 0.623 120 A CB -1.672 17.302 19.000 -0.044 0.000 0.818 120 A HN 0.061 nan 8.150 nan 0.000 0.443 121 V N -0.631 119.227 119.914 -0.093 0.000 2.453 121 V HA -0.248 3.867 4.120 -0.009 0.000 0.247 121 V C 2.379 178.404 176.094 -0.116 0.000 1.048 121 V CA 2.102 64.354 62.300 -0.080 0.000 1.049 121 V CB -1.022 30.767 31.823 -0.056 0.000 0.672 121 V HN 0.864 nan 8.190 nan 0.000 0.457 122 H N 0.377 119.164 119.070 -0.472 0.000 2.319 122 H HA -0.197 4.352 4.556 -0.012 0.000 0.299 122 H C 2.258 177.481 175.328 -0.175 0.000 1.092 122 H CA 1.504 57.202 56.048 -0.583 0.000 1.302 122 H CB 0.097 29.357 29.762 -0.836 0.000 1.373 122 H HN 0.412 nan 8.280 nan 0.000 0.497 123 A N 0.248 123.037 122.820 -0.051 0.000 1.883 123 A HA -0.190 4.125 4.320 -0.009 0.000 0.217 123 A C 2.601 180.203 177.584 0.031 0.000 1.186 123 A CA 1.919 53.927 52.037 -0.048 0.000 0.624 123 A CB -0.864 18.087 19.000 -0.081 0.000 0.822 123 A HN 0.524 nan 8.150 nan 0.000 0.444 124 S N -0.408 115.309 115.700 0.028 0.000 2.382 124 S HA -0.104 4.361 4.470 -0.009 0.000 0.228 124 S C 1.777 176.453 174.600 0.127 0.000 1.027 124 S CA 1.332 59.566 58.200 0.056 0.000 0.991 124 S CB -0.347 62.866 63.200 0.021 0.000 0.823 124 S HN 0.338 nan 8.310 nan 0.000 0.469 125 L N 1.962 123.276 121.223 0.151 0.000 2.056 125 L HA -0.063 4.271 4.340 -0.009 0.000 0.207 125 L C 2.101 179.137 176.870 0.277 0.000 1.078 125 L CA 1.710 56.698 54.840 0.247 0.000 0.749 125 L CB -1.169 41.047 42.059 0.263 0.000 0.901 125 L HN 0.266 nan 8.230 nan 0.000 0.433 126 D N -0.893 119.651 120.400 0.240 0.000 2.097 126 D HA -0.206 4.428 4.640 -0.009 0.000 0.195 126 D C 2.179 178.563 176.300 0.139 0.000 0.989 126 D CA 1.322 55.445 54.000 0.204 0.000 0.827 126 D CB 0.157 41.082 40.800 0.208 0.000 0.966 126 D HN 0.160 nan 8.370 nan 0.000 0.456 127 K N -0.821 119.654 120.400 0.124 0.000 2.057 127 K HA -0.146 4.169 4.320 -0.009 0.000 0.207 127 K C 2.047 178.712 176.600 0.109 0.000 1.049 127 K CA 1.010 57.351 56.287 0.090 0.000 0.931 127 K CB -0.363 32.184 32.500 0.078 0.000 0.714 127 K HN 0.201 nan 8.250 nan 0.000 0.440 128 F N 1.932 121.886 119.950 0.007 0.000 2.095 128 F HA -0.195 4.329 4.527 -0.005 0.000 0.298 128 F C 1.761 177.548 175.800 -0.022 0.000 1.104 128 F CA 1.423 59.413 58.000 -0.016 0.000 1.232 128 F CB -0.365 38.624 39.000 -0.017 0.000 0.987 128 F HN -0.092 nan 8.300 nan 0.000 0.475 129 L N -0.214 120.966 121.223 -0.071 0.000 2.083 129 L HA -0.167 4.167 4.340 -0.009 0.000 0.209 129 L C 2.752 179.531 176.870 -0.152 0.000 1.083 129 L CA 1.065 55.795 54.840 -0.182 0.000 0.752 129 L CB -1.123 40.947 42.059 0.019 0.000 0.899 129 L HN 0.269 nan 8.230 nan 0.000 0.433 130 A N -0.758 122.018 122.820 -0.073 0.000 1.930 130 A HA -0.170 4.145 4.320 -0.009 0.000 0.217 130 A C 2.510 180.016 177.584 -0.130 0.000 1.175 130 A CA 1.913 53.909 52.037 -0.068 0.000 0.627 130 A CB -0.503 18.482 19.000 -0.024 0.000 0.815 130 A HN 0.352 nan 8.150 nan 0.000 0.443 131 S N -0.307 115.301 115.700 -0.154 0.000 2.348 131 S HA -0.147 4.317 4.470 -0.009 0.000 0.221 131 S C 1.930 176.382 174.600 -0.247 0.000 1.033 131 S CA 1.549 59.644 58.200 -0.174 0.000 1.010 131 S CB -0.544 62.576 63.200 -0.134 0.000 0.891 131 S HN 0.355 nan 8.310 nan 0.000 0.442 132 V N 1.699 121.388 119.914 -0.375 0.000 2.332 132 V HA -0.176 3.939 4.120 -0.009 0.000 0.248 132 V C 2.441 178.368 176.094 -0.278 0.000 1.055 132 V CA 1.942 64.026 62.300 -0.361 0.000 1.038 132 V CB -1.002 30.522 31.823 -0.500 0.000 0.651 132 V HN 0.417 nan 8.190 nan 0.000 0.450 133 S N -0.286 115.261 115.700 -0.254 0.000 2.370 133 S HA -0.222 4.243 4.470 -0.009 0.000 0.226 133 S C 2.092 176.400 174.600 -0.486 0.000 1.033 133 S CA 2.001 59.975 58.200 -0.376 0.000 1.011 133 S CB -0.478 62.622 63.200 -0.166 0.000 0.852 133 S HN 0.696 nan 8.310 nan 0.000 0.457 134 T N 1.988 116.365 114.554 -0.296 0.000 2.759 134 T HA -0.070 4.274 4.350 -0.009 0.000 0.269 134 T C 1.901 176.480 174.700 -0.202 0.000 1.042 134 T CA 1.239 63.199 62.100 -0.232 0.000 1.140 134 T CB -0.382 68.388 68.868 -0.163 0.000 0.864 134 T HN 0.197 nan 8.240 nan 0.000 0.455 135 V N 1.491 121.291 119.914 -0.189 0.000 2.307 135 V HA -0.055 4.060 4.120 -0.009 0.000 0.245 135 V C 2.415 178.510 176.094 0.002 0.000 1.045 135 V CA 1.332 63.587 62.300 -0.075 0.000 1.024 135 V CB -0.577 31.190 31.823 -0.094 0.000 0.651 135 V HN 0.465 nan 8.190 nan 0.000 0.449 136 L N 0.701 121.808 121.223 -0.194 0.000 2.376 136 L HA -0.072 4.263 4.340 -0.009 0.000 0.219 136 L C 2.317 179.010 176.870 -0.295 0.000 1.133 136 L CA 1.802 56.508 54.840 -0.222 0.000 0.816 136 L CB -0.911 40.949 42.059 -0.332 0.000 0.933 136 L HN 0.593 nan 8.230 nan 0.000 0.449 137 T N -5.444 108.860 114.554 -0.416 0.000 3.069 137 T HA 0.144 4.488 4.350 -0.009 0.000 0.252 137 T C 0.793 175.396 174.700 -0.162 0.000 1.053 137 T CA -0.260 61.643 62.100 -0.328 0.000 0.964 137 T CB 0.234 68.833 68.868 -0.448 0.000 1.005 137 T HN 0.014 nan 8.240 nan 0.000 0.532 138 S N 1.606 117.264 115.700 -0.070 0.000 2.617 138 S HA 0.480 4.944 4.470 -0.009 0.000 0.283 138 S C -0.319 174.259 174.600 -0.036 0.000 1.189 138 S CA -0.955 57.259 58.200 0.022 0.000 1.036 138 S CB 1.235 64.544 63.200 0.181 0.000 1.014 138 S HN 0.304 nan 8.310 nan 0.000 0.522 139 K N 2.431 122.772 120.400 -0.098 0.000 2.414 139 K HA 0.242 4.557 4.320 -0.009 0.000 0.251 139 K C -0.769 175.842 176.600 0.018 0.000 1.037 139 K CA -0.290 55.860 56.287 -0.230 0.000 0.980 139 K CB 0.509 32.788 32.500 -0.368 0.000 1.280 139 K HN 0.843 nan 8.250 nan 0.000 0.451 140 Y N -0.661 119.668 120.300 0.047 0.000 2.527 140 Y HA 0.364 4.907 4.550 -0.012 0.000 0.247 140 Y C 0.403 176.331 175.900 0.046 0.000 1.138 140 Y CA -0.992 57.125 58.100 0.029 0.000 1.228 140 Y CB 0.323 38.784 38.460 0.002 0.000 1.252 140 Y HN 0.109 nan 8.280 nan 0.000 0.531 141 R N 0.000 120.479 120.500 -0.035 0.000 2.786 141 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 141 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 141 R CB 0.000 30.221 30.300 -0.131 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535