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 3gys_1_E DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KACWGKIGSH AGEYGAEALE RTFCSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGQ KVADALTQAV AHMDDLPTAM SALSDLHAYK LRVDPVNFKF DATA SEQUENCE LSHCLLVTLA CHHPAEFTPA VHASLDKFFS AVSTVLTS 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 0.000 176.093 176.094 -0.001 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 2 L N 0.325 121.551 121.223 0.006 0.000 1.995 2 L HA 0.560 4.900 4.340 0.000 0.000 0.206 2 L C 1.231 178.102 176.870 0.002 0.000 1.098 2 L CA 2.720 57.569 54.840 0.014 0.000 0.762 2 L CB 0.332 42.411 42.059 0.034 0.000 0.900 2 L HN 0.606 nan 8.230 nan 0.000 0.441 3 S N -5.083 110.616 115.700 -0.002 0.000 3.534 3 S HA 0.394 4.864 4.470 0.000 0.000 0.285 3 S C -0.291 174.302 174.600 -0.012 0.000 1.212 3 S CA 0.462 58.657 58.200 -0.009 0.000 1.868 3 S CB -1.107 62.086 63.200 -0.012 0.000 1.291 3 S HN 0.584 nan 8.310 nan 0.000 0.271 4 A N -0.422 122.388 122.820 -0.016 0.000 1.519 4 A HA 0.767 5.087 4.320 0.000 0.000 0.210 4 A C 1.793 179.364 177.584 -0.021 0.000 1.889 4 A CA 1.418 53.445 52.037 -0.018 0.000 1.478 4 A CB -1.247 17.745 19.000 -0.014 0.000 1.432 4 A HN 1.577 nan 8.150 nan 0.000 0.340 5 A N 0.695 123.504 122.820 -0.018 0.000 1.877 5 A HA -0.137 4.183 4.320 0.000 0.000 0.216 5 A C 1.633 179.203 177.584 -0.025 0.000 1.186 5 A CA 2.165 54.191 52.037 -0.019 0.000 0.620 5 A CB -0.649 18.341 19.000 -0.017 0.000 0.822 5 A HN 0.435 nan 8.150 nan 0.000 0.443 6 D N -0.375 120.009 120.400 -0.026 0.000 2.097 6 D HA -0.136 4.504 4.640 0.000 0.000 0.195 6 D C 1.909 178.177 176.300 -0.053 0.000 0.989 6 D CA 1.424 55.405 54.000 -0.032 0.000 0.827 6 D CB -0.277 40.511 40.800 -0.020 0.000 0.966 6 D HN 0.458 nan 8.370 nan 0.000 0.456 7 K N 0.441 120.811 120.400 -0.050 0.000 2.103 7 K HA -0.127 4.193 4.320 0.000 0.000 0.207 7 K C 2.268 178.820 176.600 -0.079 0.000 1.048 7 K CA 1.607 57.849 56.287 -0.074 0.000 0.930 7 K CB 0.046 32.516 32.500 -0.050 0.000 0.716 7 K HN 0.130 nan 8.250 nan 0.000 0.444 8 S N 0.227 115.898 115.700 -0.049 0.000 2.395 8 S HA -0.054 4.416 4.470 0.000 0.000 0.225 8 S C 1.561 176.145 174.600 -0.027 0.000 1.027 8 S CA 1.045 59.224 58.200 -0.034 0.000 0.965 8 S CB -0.374 62.815 63.200 -0.019 0.000 0.812 8 S HN 0.256 nan 8.310 nan 0.000 0.482 9 N N 1.459 120.142 118.700 -0.029 0.000 2.272 9 N HA -0.017 4.723 4.740 0.000 0.000 0.185 9 N C 1.437 176.936 175.510 -0.019 0.000 1.014 9 N CA 1.197 54.238 53.050 -0.015 0.000 0.870 9 N CB -0.349 38.127 38.487 -0.019 0.000 0.975 9 N HN 0.288 nan 8.380 nan 0.000 0.433 10 V N 0.368 120.232 119.914 -0.084 0.000 2.535 10 V HA -0.046 4.074 4.120 0.000 0.000 0.246 10 V C 2.006 178.049 176.094 -0.086 0.000 1.045 10 V CA 1.176 63.381 62.300 -0.159 0.000 1.058 10 V CB -0.186 31.363 31.823 -0.455 0.000 0.689 10 V HN 0.233 nan 8.190 nan 0.000 0.461 11 K N 0.216 120.571 120.400 -0.075 0.000 2.097 11 K HA -0.065 4.255 4.320 0.000 0.000 0.205 11 K C 2.289 178.933 176.600 0.073 0.000 1.050 11 K CA 1.340 57.627 56.287 -0.001 0.000 0.938 11 K CB -0.276 32.210 32.500 -0.022 0.000 0.718 11 K HN 0.450 nan 8.250 nan 0.000 0.442 12 A N 0.908 123.758 122.820 0.050 0.000 1.858 12 A HA -0.217 4.103 4.320 0.000 0.000 0.216 12 A C 2.404 180.046 177.584 0.097 0.000 1.190 12 A CA 1.749 53.825 52.037 0.064 0.000 0.617 12 A CB -1.171 17.855 19.000 0.044 0.000 0.827 12 A HN 0.569 nan 8.150 nan 0.000 0.443 13 C N -1.764 117.603 119.300 0.111 0.000 2.432 13 C HA -0.046 4.414 4.460 0.000 0.000 0.280 13 C C 2.394 177.481 174.990 0.162 0.000 1.353 13 C CA 0.837 59.938 59.018 0.139 0.000 1.766 13 C CB -1.427 26.404 27.740 0.151 0.000 1.924 13 C HN 0.703 nan 8.230 nan 0.000 0.509 14 W N 1.136 122.435 121.300 -0.002 0.000 2.436 14 W HA 0.091 4.751 4.660 0.000 0.000 0.284 14 W C 2.260 178.803 176.519 0.040 0.000 1.225 14 W CA 1.210 58.565 57.345 0.017 0.000 1.271 14 W CB -0.663 28.779 29.460 -0.029 0.000 1.114 14 W HN 0.534 nan 8.180 nan 0.000 0.559 15 G N 1.286 110.193 108.800 0.179 0.000 2.513 15 G HA2 -0.344 3.616 3.960 0.000 0.000 0.219 15 G HA3 -0.344 3.616 3.960 0.000 0.000 0.219 15 G C 1.461 176.400 174.900 0.065 0.000 1.160 15 G CA 1.433 46.596 45.100 0.105 0.000 0.767 15 G HN 0.110 nan 8.290 nan 0.000 0.571 16 K N 0.378 120.823 120.400 0.075 0.000 1.969 16 K HA 0.073 4.393 4.320 0.000 0.000 0.220 16 K C 2.347 179.012 176.600 0.108 0.000 1.040 16 K CA 0.866 57.222 56.287 0.115 0.000 0.981 16 K CB -1.105 31.509 32.500 0.191 0.000 0.746 16 K HN 0.318 nan 8.250 nan 0.000 0.444 17 I N -0.000 120.595 120.570 0.041 0.000 2.504 17 I HA -0.477 3.693 4.170 0.000 0.000 0.230 17 I C 1.956 178.025 176.117 -0.080 0.000 0.933 17 I CA 2.069 63.331 61.300 -0.064 0.000 1.236 17 I CB -1.150 36.549 38.000 -0.502 0.000 0.947 17 I HN 0.618 nan 8.210 nan 0.000 0.390 18 G N -0.266 108.425 108.800 -0.183 0.000 4.637 18 G HA2 -0.485 3.475 3.960 0.000 0.000 0.359 18 G HA3 -0.485 3.475 3.960 0.000 0.000 0.359 18 G C 1.073 175.867 174.900 -0.177 0.000 1.577 18 G CA 1.518 46.545 45.100 -0.122 0.000 1.463 18 G HN 0.600 nan 8.290 nan 0.000 0.849 19 S N -0.696 114.843 115.700 -0.268 0.000 2.526 19 S HA 0.266 4.736 4.470 0.000 0.000 0.220 19 S C 1.238 175.511 174.600 -0.546 0.000 1.017 19 S CA 0.666 58.647 58.200 -0.365 0.000 0.930 19 S CB 0.097 63.067 63.200 -0.383 0.000 0.856 19 S HN 0.733 nan 8.310 nan 0.000 0.497 20 H N 1.393 120.204 119.070 -0.432 0.000 2.533 20 H HA 0.451 5.007 4.556 0.000 0.000 0.271 20 H C 2.084 176.841 175.328 -0.951 0.000 1.000 20 H CA 0.487 56.058 56.048 -0.795 0.000 1.149 20 H CB -0.068 28.977 29.762 -1.196 0.000 1.375 20 H HN 0.503 nan 8.280 nan 0.000 0.582 21 A N 1.229 123.785 122.820 -0.440 0.000 1.873 21 A HA -0.172 4.148 4.320 0.000 0.000 0.218 21 A C 2.774 180.300 177.584 -0.097 0.000 1.193 21 A CA 1.846 53.758 52.037 -0.209 0.000 0.629 21 A CB -1.178 17.789 19.000 -0.055 0.000 0.826 21 A HN 0.471 nan 8.150 nan 0.000 0.447 22 G N -0.945 107.789 108.800 -0.109 0.000 2.448 22 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 22 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 22 G C 1.428 176.298 174.900 -0.050 0.000 1.127 22 G CA 0.938 46.008 45.100 -0.049 0.000 0.766 22 G HN 0.681 nan 8.290 nan 0.000 0.552 23 E N -0.368 119.745 120.200 -0.145 0.000 2.076 23 E HA -0.069 4.281 4.350 0.000 0.000 0.190 23 E C 2.143 178.789 176.600 0.077 0.000 0.979 23 E CA 0.634 56.985 56.400 -0.081 0.000 0.807 23 E CB -0.151 29.444 29.700 -0.175 0.000 0.761 23 E HN 0.498 nan 8.360 nan 0.000 0.454 24 Y N 0.637 120.926 120.300 -0.018 0.000 2.293 24 Y HA -0.015 4.535 4.550 0.000 0.000 0.291 24 Y C 2.515 178.423 175.900 0.012 0.000 1.137 24 Y CA 0.769 58.866 58.100 -0.005 0.000 1.202 24 Y CB -1.255 37.174 38.460 -0.051 0.000 0.990 24 Y HN 0.052 nan 8.280 nan 0.000 0.537 25 G N -0.166 108.731 108.800 0.162 0.000 2.418 25 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 25 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 25 G C 1.959 176.904 174.900 0.075 0.000 1.158 25 G CA 1.247 46.407 45.100 0.099 0.000 0.771 25 G HN 0.463 nan 8.290 nan 0.000 0.545 26 A N 0.717 123.590 122.820 0.088 0.000 1.841 26 A HA -0.004 4.316 4.320 0.000 0.000 0.214 26 A C 2.146 179.791 177.584 0.101 0.000 1.195 26 A CA 2.008 54.102 52.037 0.096 0.000 0.611 26 A CB -0.643 18.410 19.000 0.088 0.000 0.835 26 A HN 0.441 nan 8.150 nan 0.000 0.443 27 E N -0.188 120.087 120.200 0.125 0.000 2.070 27 E HA -0.199 4.152 4.350 0.000 0.000 0.197 27 E C 2.117 178.747 176.600 0.049 0.000 1.004 27 E CA 1.354 57.826 56.400 0.120 0.000 0.805 27 E CB -0.292 29.524 29.700 0.192 0.000 0.744 27 E HN 0.532 nan 8.360 nan 0.000 0.451 28 A N 0.554 123.392 122.820 0.031 0.000 1.940 28 A HA -0.169 4.151 4.320 0.000 0.000 0.219 28 A C 2.166 179.683 177.584 -0.112 0.000 1.176 28 A CA 1.252 53.265 52.037 -0.040 0.000 0.631 28 A CB -0.603 18.372 19.000 -0.042 0.000 0.814 28 A HN 0.307 nan 8.150 nan 0.000 0.446 29 L N -0.889 120.255 121.223 -0.133 0.000 2.027 29 L HA -0.197 4.143 4.340 0.000 0.000 0.206 29 L C 2.647 179.267 176.870 -0.416 0.000 1.074 29 L CA 1.919 56.539 54.840 -0.366 0.000 0.745 29 L CB -0.435 41.507 42.059 -0.194 0.000 0.898 29 L HN 0.640 nan 8.230 nan 0.000 0.433 30 E N 0.185 120.356 120.200 -0.048 0.000 2.118 30 E HA -0.256 4.094 4.350 0.000 0.000 0.195 30 E C 2.334 178.953 176.600 0.032 0.000 0.992 30 E CA 1.200 57.673 56.400 0.122 0.000 0.804 30 E CB 0.032 29.834 29.700 0.171 0.000 0.741 30 E HN 0.299 nan 8.360 nan 0.000 0.458 31 R N -0.277 120.204 120.500 -0.032 0.000 2.081 31 R HA -0.123 4.217 4.340 0.000 0.000 0.235 31 R C 2.742 179.014 176.300 -0.047 0.000 1.131 31 R CA 1.826 57.902 56.100 -0.039 0.000 0.960 31 R CB -0.563 29.712 30.300 -0.042 0.000 0.856 31 R HN 0.330 nan 8.270 nan 0.000 0.436 32 T N -0.433 114.061 114.554 -0.100 0.000 2.770 32 T HA -0.102 4.248 4.350 0.000 0.000 0.263 32 T C 1.646 176.317 174.700 -0.047 0.000 1.039 32 T CA 0.980 63.059 62.100 -0.036 0.000 1.142 32 T CB -0.179 68.664 68.868 -0.042 0.000 0.868 32 T HN 0.075 nan 8.240 nan 0.000 0.435 33 F N 1.133 121.105 119.950 0.037 0.000 2.161 33 F HA 0.037 4.564 4.527 0.000 0.000 0.300 33 F C 3.085 178.881 175.800 -0.008 0.000 1.089 33 F CA 0.368 58.377 58.000 0.015 0.000 1.282 33 F CB -1.537 37.450 39.000 -0.020 0.000 1.010 33 F HN 0.389 nan 8.300 nan 0.000 0.485 34 C N -0.731 118.649 119.300 0.133 0.000 2.541 34 C HA -0.099 4.361 4.460 0.000 0.000 0.282 34 C C 3.065 178.001 174.990 -0.090 0.000 1.263 34 C CA 1.581 60.614 59.018 0.026 0.000 1.709 34 C CB -1.132 26.610 27.740 0.005 0.000 2.097 34 C HN 0.410 nan 8.230 nan 0.000 0.480 35 S N 0.080 115.662 115.700 -0.196 0.000 2.345 35 S HA 0.053 4.523 4.470 0.000 0.000 0.220 35 S C 0.377 174.565 174.600 -0.686 0.000 1.031 35 S CA 1.117 59.019 58.200 -0.498 0.000 0.996 35 S CB -0.375 62.385 63.200 -0.734 0.000 0.882 35 S HN 0.604 nan 8.310 nan 0.000 0.445 36 F N 1.356 121.191 119.950 -0.191 0.000 2.344 36 F HA 0.397 4.924 4.527 0.000 0.000 0.344 36 F C -2.049 173.666 175.800 -0.142 0.000 1.140 36 F CA -2.476 55.322 58.000 -0.337 0.000 1.256 36 F CB 0.619 39.149 39.000 -0.782 0.000 1.573 36 F HN 0.033 nan 8.300 nan 0.000 0.547 37 P HA -0.227 nan 4.420 nan 0.000 0.216 37 P C 1.927 179.310 177.300 0.138 0.000 1.157 37 P CA 2.353 65.504 63.100 0.084 0.000 0.880 37 P CB -0.119 31.600 31.700 0.032 0.000 0.791 38 T N -3.024 111.601 114.554 0.118 0.000 2.792 38 T HA -0.269 4.081 4.350 0.000 0.000 0.268 38 T C 1.606 176.453 174.700 0.244 0.000 1.059 38 T CA 2.248 64.440 62.100 0.153 0.000 1.136 38 T CB -2.084 66.880 68.868 0.160 0.000 0.846 38 T HN 0.280 nan 8.240 nan 0.000 0.489 39 T N 0.284 115.027 114.554 0.314 0.000 2.881 39 T HA -0.028 4.322 4.350 0.000 0.000 0.270 39 T C 1.802 176.831 174.700 0.548 0.000 1.068 39 T CA 1.002 63.366 62.100 0.439 0.000 1.131 39 T CB -0.427 68.648 68.868 0.345 0.000 0.871 39 T HN 0.474 nan 8.240 nan 0.000 0.479 40 K N 1.242 121.905 120.400 0.440 0.000 2.209 40 K HA -0.106 4.214 4.320 0.000 0.000 0.204 40 K C 2.745 179.457 176.600 0.185 0.000 1.048 40 K CA 1.634 58.114 56.287 0.322 0.000 0.940 40 K CB -0.638 31.954 32.500 0.153 0.000 0.729 40 K HN 0.706 nan 8.250 nan 0.000 0.451 41 T N -1.445 113.173 114.554 0.107 0.000 2.869 41 T HA -0.218 4.132 4.350 0.000 0.000 0.270 41 T C 1.596 176.169 174.700 -0.210 0.000 1.082 41 T CA 1.240 63.286 62.100 -0.091 0.000 1.123 41 T CB -0.374 68.371 68.868 -0.205 0.000 0.856 41 T HN 0.244 nan 8.240 nan 0.000 0.499 42 Y N -0.142 120.143 120.300 -0.025 0.000 2.510 42 Y HA 0.412 4.962 4.550 -0.000 0.000 0.273 42 Y C 0.553 176.131 175.900 -0.536 0.000 1.119 42 Y CA -0.596 57.342 58.100 -0.269 0.000 1.286 42 Y CB 0.267 38.487 38.460 -0.400 0.000 1.061 42 Y HN 0.238 nan 8.280 nan 0.000 0.542 43 F N 1.268 121.145 119.950 -0.122 0.000 2.438 43 F HA 0.344 4.871 4.527 0.000 0.000 0.315 43 F C -1.882 173.761 175.800 -0.261 0.000 1.258 43 F CA -2.258 55.443 58.000 -0.499 0.000 1.180 43 F CB 0.675 39.094 39.000 -0.968 0.000 1.412 43 F HN -0.091 nan 8.300 nan 0.000 0.544 44 P HA -0.118 nan 4.420 nan 0.000 0.231 44 P C 0.728 178.145 177.300 0.196 0.000 1.168 44 P CA 1.132 64.301 63.100 0.114 0.000 0.779 44 P CB -0.065 31.699 31.700 0.106 0.000 0.844 45 H N -1.955 117.254 119.070 0.232 0.000 2.660 45 H HA 0.353 4.909 4.556 0.000 0.000 0.310 45 H C -0.739 174.752 175.328 0.272 0.000 1.080 45 H CA -0.655 55.523 56.048 0.217 0.000 1.145 45 H CB -1.081 28.785 29.762 0.173 0.000 1.432 45 H HN 0.011 nan 8.280 nan 0.000 0.542 46 F N 1.028 120.897 119.950 -0.135 0.000 2.563 46 F HA 0.207 4.734 4.527 0.000 0.000 0.316 46 F C 0.009 175.727 175.800 -0.137 0.000 1.076 46 F CA -1.421 56.476 58.000 -0.171 0.000 0.921 46 F CB 2.004 40.847 39.000 -0.261 0.000 1.209 46 F HN 0.001 nan 8.300 nan 0.000 0.462 47 D N 3.399 123.765 120.400 -0.057 0.000 2.374 47 D HA 0.226 4.866 4.640 0.000 0.000 0.240 47 D C 0.306 176.584 176.300 -0.035 0.000 1.229 47 D CA 0.339 54.310 54.000 -0.049 0.000 0.895 47 D CB 0.471 41.226 40.800 -0.075 0.000 1.046 47 D HN 0.513 nan 8.370 nan 0.000 0.498 48 L N 2.404 123.580 121.223 -0.077 0.000 2.640 48 L HA 0.107 4.447 4.340 0.000 0.000 0.230 48 L C 1.136 177.963 176.870 -0.072 0.000 1.123 48 L CA -0.320 54.409 54.840 -0.185 0.000 0.900 48 L CB -0.274 41.549 42.059 -0.393 0.000 1.146 48 L HN 0.289 nan 8.230 nan 0.000 0.484 49 S N -0.938 114.746 115.700 -0.025 0.000 2.559 49 S HA -0.094 4.376 4.470 0.000 0.000 0.282 49 S C 0.215 174.852 174.600 0.062 0.000 1.336 49 S CA -0.392 57.820 58.200 0.021 0.000 1.037 49 S CB 0.196 63.399 63.200 0.005 0.000 0.853 49 S HN 0.369 nan 8.310 nan 0.000 0.523 50 H N 1.720 120.799 119.070 0.015 0.000 3.001 50 H HA 0.346 4.902 4.556 0.000 0.000 0.334 50 H C 1.647 176.991 175.328 0.026 0.000 1.034 50 H CA 1.255 57.321 56.048 0.029 0.000 1.420 50 H CB -0.305 29.471 29.762 0.024 0.000 1.405 50 H HN 1.307 nan 8.280 nan 0.000 0.593 51 G N 3.302 111.821 108.800 -0.468 0.000 2.166 51 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 51 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 51 G C 0.581 175.387 174.900 -0.157 0.000 0.986 51 G CA 0.721 45.584 45.100 -0.396 0.000 0.683 51 G HN 0.945 nan 8.290 nan 0.000 0.527 52 S N -0.394 115.259 115.700 -0.079 0.000 2.559 52 S HA 0.491 4.961 4.470 0.000 0.000 0.282 52 S C 1.816 176.401 174.600 -0.026 0.000 1.336 52 S CA 0.727 58.901 58.200 -0.043 0.000 1.037 52 S CB 0.934 64.121 63.200 -0.021 0.000 0.853 52 S HN 1.612 nan 8.310 nan 0.000 0.523 53 A N 3.555 126.354 122.820 -0.035 0.000 1.984 53 A HA 0.045 4.365 4.320 0.000 0.000 0.214 53 A C 2.154 179.727 177.584 -0.018 0.000 1.173 53 A CA 0.629 52.651 52.037 -0.025 0.000 0.673 53 A CB -0.561 18.418 19.000 -0.035 0.000 0.830 53 A HN 0.920 nan 8.150 nan 0.000 0.453 54 Q N -0.076 119.688 119.800 -0.059 0.000 1.956 54 Q HA -0.182 4.158 4.340 0.000 0.000 0.208 54 Q C 2.196 178.254 176.000 0.096 0.000 0.998 54 Q CA 2.012 57.758 55.803 -0.094 0.000 0.855 54 Q CB -0.700 27.833 28.738 -0.342 0.000 0.928 54 Q HN 0.418 nan 8.270 nan 0.000 0.418 55 V N 1.932 121.930 119.914 0.140 0.000 2.222 55 V HA -0.346 3.774 4.120 0.000 0.000 0.252 55 V C 2.389 178.590 176.094 0.179 0.000 1.060 55 V CA 2.071 64.496 62.300 0.208 0.000 1.027 55 V CB -0.660 31.267 31.823 0.172 0.000 0.644 55 V HN 0.376 nan 8.190 nan 0.000 0.448 56 K N -0.308 120.155 120.400 0.105 0.000 2.107 56 K HA -0.274 4.047 4.320 0.000 0.000 0.211 56 K C 2.193 178.847 176.600 0.090 0.000 1.049 56 K CA 1.943 58.276 56.287 0.077 0.000 0.927 56 K CB -0.704 31.817 32.500 0.035 0.000 0.714 56 K HN 0.574 nan 8.250 nan 0.000 0.452 57 A N 0.262 123.147 122.820 0.109 0.000 1.897 57 A HA -0.175 4.145 4.320 0.000 0.000 0.215 57 A C 2.008 179.698 177.584 0.176 0.000 1.181 57 A CA 1.717 53.824 52.037 0.116 0.000 0.620 57 A CB -0.649 18.410 19.000 0.099 0.000 0.821 57 A HN 0.429 nan 8.150 nan 0.000 0.443 58 H N -0.385 118.777 119.070 0.153 0.000 2.495 58 H HA 0.083 4.639 4.556 0.000 0.000 0.287 58 H C 1.988 177.403 175.328 0.144 0.000 1.033 58 H CA 1.263 57.428 56.048 0.195 0.000 1.307 58 H CB -0.307 29.636 29.762 0.300 0.000 1.401 58 H HN 0.351 nan 8.280 nan 0.000 0.555 59 G N -0.107 108.751 108.800 0.098 0.000 2.422 59 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 59 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 59 G C 1.493 176.403 174.900 0.016 0.000 1.140 59 G CA 0.279 45.401 45.100 0.036 0.000 0.775 59 G HN 0.324 nan 8.290 nan 0.000 0.545 60 Q N 0.589 120.408 119.800 0.031 0.000 1.948 60 Q HA -0.088 4.252 4.340 0.000 0.000 0.205 60 Q C 2.707 178.718 176.000 0.018 0.000 0.992 60 Q CA 1.044 56.865 55.803 0.030 0.000 0.849 60 Q CB -0.451 28.311 28.738 0.040 0.000 0.918 60 Q HN 0.214 nan 8.270 nan 0.000 0.421 61 K N 0.227 120.628 120.400 0.002 0.000 2.097 61 K HA -0.169 4.151 4.320 0.000 0.000 0.214 61 K C 2.220 178.795 176.600 -0.042 0.000 1.052 61 K CA 1.174 57.453 56.287 -0.013 0.000 0.932 61 K CB -1.000 31.496 32.500 -0.006 0.000 0.716 61 K HN 0.097 nan 8.250 nan 0.000 0.455 62 V N 1.144 120.980 119.914 -0.130 0.000 2.233 62 V HA -0.281 3.839 4.120 0.000 0.000 0.247 62 V C 2.509 178.630 176.094 0.044 0.000 1.050 62 V CA 2.155 64.410 62.300 -0.075 0.000 1.010 62 V CB -0.837 30.911 31.823 -0.125 0.000 0.637 62 V HN 0.392 nan 8.190 nan 0.000 0.444 63 A N -0.002 122.873 122.820 0.091 0.000 1.908 63 A HA -0.269 4.051 4.320 0.000 0.000 0.218 63 A C 1.947 179.662 177.584 0.219 0.000 1.181 63 A CA 2.139 54.303 52.037 0.213 0.000 0.627 63 A CB -0.714 18.399 19.000 0.188 0.000 0.818 63 A HN 0.601 nan 8.150 nan 0.000 0.445 64 D N 0.300 120.779 120.400 0.132 0.000 2.117 64 D HA -0.072 4.568 4.640 0.000 0.000 0.197 64 D C 2.231 178.582 176.300 0.085 0.000 0.987 64 D CA 1.542 55.610 54.000 0.113 0.000 0.829 64 D CB -0.646 40.198 40.800 0.074 0.000 0.961 64 D HN 0.439 nan 8.370 nan 0.000 0.460 65 A N 1.184 124.041 122.820 0.062 0.000 1.851 65 A HA -0.172 4.148 4.320 0.000 0.000 0.216 65 A C 2.433 180.030 177.584 0.022 0.000 1.195 65 A CA 1.173 53.228 52.037 0.030 0.000 0.622 65 A CB -1.027 17.989 19.000 0.026 0.000 0.831 65 A HN 0.208 nan 8.150 nan 0.000 0.444 66 L N -0.730 120.525 121.223 0.053 0.000 2.043 66 L HA -0.235 4.105 4.340 0.000 0.000 0.212 66 L C 2.851 179.688 176.870 -0.056 0.000 1.075 66 L CA 2.000 56.866 54.840 0.043 0.000 0.752 66 L CB -0.934 41.210 42.059 0.142 0.000 0.891 66 L HN 0.416 nan 8.230 nan 0.000 0.432 67 T N -1.602 112.987 114.554 0.058 0.000 2.708 67 T HA -0.255 4.095 4.350 0.000 0.000 0.266 67 T C 1.846 176.549 174.700 0.005 0.000 1.037 67 T CA 1.221 63.358 62.100 0.062 0.000 1.146 67 T CB -0.142 68.901 68.868 0.292 0.000 0.865 67 T HN 0.194 nan 8.240 nan 0.000 0.435 68 Q N 0.829 120.639 119.800 0.016 0.000 2.135 68 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 68 Q C 2.379 178.340 176.000 -0.066 0.000 0.981 68 Q CA 1.691 57.473 55.803 -0.035 0.000 0.856 68 Q CB -0.671 28.011 28.738 -0.094 0.000 0.902 68 Q HN 0.572 nan 8.270 nan 0.000 0.425 69 A N -0.765 122.035 122.820 -0.033 0.000 1.877 69 A HA -0.157 4.163 4.320 0.000 0.000 0.216 69 A C 2.249 179.888 177.584 0.091 0.000 1.186 69 A CA 1.620 53.690 52.037 0.054 0.000 0.620 69 A CB -0.890 18.195 19.000 0.143 0.000 0.822 69 A HN 0.242 nan 8.150 nan 0.000 0.443 70 V N -0.052 119.798 119.914 -0.107 0.000 2.380 70 V HA -0.297 3.823 4.120 0.000 0.000 0.251 70 V C 2.926 178.968 176.094 -0.087 0.000 1.063 70 V CA 2.005 64.108 62.300 -0.329 0.000 1.055 70 V CB -1.171 30.304 31.823 -0.580 0.000 0.657 70 V HN 0.621 nan 8.190 nan 0.000 0.455 71 A N -1.108 121.749 122.820 0.062 0.000 2.119 71 A HA -0.079 4.241 4.320 0.000 0.000 0.217 71 A C 0.868 178.669 177.584 0.361 0.000 1.153 71 A CA 1.008 53.168 52.037 0.205 0.000 0.692 71 A CB -0.383 18.786 19.000 0.281 0.000 0.799 71 A HN 0.740 nan 8.150 nan 0.000 0.458 72 H N -1.803 117.257 119.070 -0.017 0.000 2.439 72 H HA 0.387 4.943 4.556 0.000 0.000 0.228 72 H C 0.453 175.787 175.328 0.009 0.000 1.423 72 H CA -0.672 55.373 56.048 -0.004 0.000 1.386 72 H CB -0.289 29.475 29.762 0.003 0.000 1.641 72 H HN 0.267 nan 8.280 nan 0.000 0.508 73 M N -0.314 119.348 119.600 0.103 0.000 2.419 73 M HA -0.043 4.437 4.480 0.000 0.000 0.264 73 M C 0.713 177.049 176.300 0.060 0.000 1.082 73 M CA 0.993 56.343 55.300 0.082 0.000 1.119 73 M CB 0.291 32.901 32.600 0.018 0.000 1.398 73 M HN 0.294 nan 8.290 nan 0.000 0.453 74 D N 0.146 120.574 120.400 0.045 0.000 2.277 74 D HA -0.067 4.573 4.640 0.000 0.000 0.208 74 D C 0.378 176.700 176.300 0.037 0.000 0.962 74 D CA 1.135 55.150 54.000 0.026 0.000 0.865 74 D CB 0.115 40.917 40.800 0.004 0.000 0.939 74 D HN 0.224 nan 8.370 nan 0.000 0.510 75 D N 0.080 120.522 120.400 0.070 0.000 2.952 75 D HA 0.046 4.686 4.640 0.000 0.000 0.373 75 D C 1.255 177.595 176.300 0.066 0.000 1.360 75 D CA -0.324 53.717 54.000 0.069 0.000 0.788 75 D CB 0.151 41.004 40.800 0.089 0.000 1.192 75 D HN -0.165 nan 8.370 nan 0.000 0.462 76 L N 1.055 122.304 121.223 0.043 0.000 2.017 76 L HA 0.059 4.399 4.340 0.000 0.000 0.208 76 L C -0.779 176.083 176.870 -0.014 0.000 1.073 76 L CA 1.938 56.788 54.840 0.016 0.000 0.745 76 L CB -1.339 40.724 42.059 0.007 0.000 0.894 76 L HN 0.180 nan 8.230 nan 0.000 0.432 77 P HA -0.198 nan 4.420 nan 0.000 0.208 77 P C 1.826 179.115 177.300 -0.018 0.000 1.180 77 P CA 2.233 65.319 63.100 -0.024 0.000 0.935 77 P CB -0.295 31.394 31.700 -0.019 0.000 0.785 78 T N -1.546 113.006 114.554 -0.004 0.000 2.833 78 T HA -0.107 4.243 4.350 0.000 0.000 0.269 78 T C 1.684 176.382 174.700 -0.003 0.000 1.054 78 T CA 1.407 63.507 62.100 0.000 0.000 1.135 78 T CB -0.970 67.904 68.868 0.010 0.000 0.869 78 T HN 0.026 nan 8.240 nan 0.000 0.466 79 A N 0.822 123.639 122.820 -0.004 0.000 2.121 79 A HA 0.198 4.518 4.320 0.000 0.000 0.218 79 A C 1.948 179.478 177.584 -0.090 0.000 1.154 79 A CA 0.948 52.952 52.037 -0.056 0.000 0.679 79 A CB -0.261 18.676 19.000 -0.106 0.000 0.795 79 A HN 0.562 nan 8.150 nan 0.000 0.458 80 M N -0.397 119.168 119.600 -0.058 0.000 2.496 80 M HA 0.089 4.569 4.480 0.000 0.000 0.330 80 M C 1.648 177.934 176.300 -0.023 0.000 1.133 80 M CA 0.793 56.062 55.300 -0.052 0.000 0.964 80 M CB -0.106 32.453 32.600 -0.067 0.000 1.401 80 M HN 0.536 nan 8.290 nan 0.000 0.520 81 S N 0.822 116.513 115.700 -0.016 0.000 2.428 81 S HA -0.037 4.433 4.470 0.000 0.000 0.230 81 S C 1.943 176.550 174.600 0.013 0.000 1.014 81 S CA 1.139 59.335 58.200 -0.006 0.000 0.957 81 S CB -0.000 63.194 63.200 -0.010 0.000 0.784 81 S HN 0.451 nan 8.310 nan 0.000 0.499 82 A N 1.996 124.829 122.820 0.020 0.000 1.883 82 A HA 0.085 4.405 4.320 0.000 0.000 0.217 82 A C 2.292 179.922 177.584 0.078 0.000 1.186 82 A CA 1.638 53.700 52.037 0.041 0.000 0.624 82 A CB -0.875 18.149 19.000 0.040 0.000 0.822 82 A HN 0.593 nan 8.150 nan 0.000 0.444 83 L N -0.921 120.359 121.223 0.094 0.000 2.109 83 L HA -0.104 4.236 4.340 0.000 0.000 0.207 83 L C 2.811 179.816 176.870 0.224 0.000 1.086 83 L CA 1.092 56.048 54.840 0.194 0.000 0.760 83 L CB -0.570 41.584 42.059 0.157 0.000 0.910 83 L HN 0.290 nan 8.230 nan 0.000 0.437 84 S N 0.260 116.015 115.700 0.093 0.000 2.369 84 S HA -0.253 4.217 4.470 0.000 0.000 0.225 84 S C 1.588 176.253 174.600 0.108 0.000 1.043 84 S CA 2.018 60.255 58.200 0.062 0.000 1.074 84 S CB -0.373 62.832 63.200 0.007 0.000 0.962 84 S HN 0.461 nan 8.310 nan 0.000 0.433 85 D N 0.818 121.271 120.400 0.088 0.000 2.116 85 D HA -0.094 4.547 4.640 0.000 0.000 0.193 85 D C 1.860 178.248 176.300 0.147 0.000 0.998 85 D CA 0.647 54.709 54.000 0.103 0.000 0.836 85 D CB -0.518 40.311 40.800 0.047 0.000 0.951 85 D HN 0.196 nan 8.370 nan 0.000 0.449 86 L N 0.064 121.363 121.223 0.127 0.000 1.994 86 L HA -0.171 4.169 4.340 0.000 0.000 0.208 86 L C 1.915 178.793 176.870 0.013 0.000 1.071 86 L CA 1.995 56.873 54.840 0.064 0.000 0.745 86 L CB -0.562 41.515 42.059 0.029 0.000 0.892 86 L HN 0.088 nan 8.230 nan 0.000 0.431 87 H N -1.513 117.616 119.070 0.098 0.000 2.470 87 H HA 0.212 4.768 4.556 0.000 0.000 0.289 87 H C 1.888 177.274 175.328 0.097 0.000 1.033 87 H CA 1.112 57.230 56.048 0.116 0.000 1.331 87 H CB 0.024 29.911 29.762 0.208 0.000 1.414 87 H HN 0.477 nan 8.280 nan 0.000 0.545 88 A N -0.901 122.031 122.820 0.186 0.000 1.963 88 A HA 0.044 4.364 4.320 0.000 0.000 0.207 88 A C 1.765 179.435 177.584 0.144 0.000 1.243 88 A CA 0.174 52.291 52.037 0.132 0.000 0.728 88 A CB -0.502 18.552 19.000 0.090 0.000 0.895 88 A HN 0.383 nan 8.150 nan 0.000 0.467 89 Y N 0.395 120.715 120.300 0.033 0.000 2.201 89 Y HA -0.008 4.542 4.550 -0.000 0.000 0.274 89 Y C 2.472 178.383 175.900 0.019 0.000 1.085 89 Y CA 1.555 59.667 58.100 0.021 0.000 1.079 89 Y CB -0.116 38.353 38.460 0.015 0.000 1.017 89 Y HN 0.007 nan 8.280 nan 0.000 0.480 90 K N 0.447 120.899 120.400 0.087 0.000 2.001 90 K HA -0.240 4.080 4.320 0.000 0.000 0.223 90 K C 1.885 178.452 176.600 -0.055 0.000 1.055 90 K CA 2.471 58.750 56.287 -0.013 0.000 0.965 90 K CB -1.003 31.522 32.500 0.042 0.000 0.730 90 K HN 0.406 nan 8.250 nan 0.000 0.449 91 L N 0.331 121.539 121.223 -0.026 0.000 2.313 91 L HA 0.078 4.418 4.340 0.000 0.000 0.214 91 L C 0.985 177.882 176.870 0.044 0.000 1.119 91 L CA -0.095 54.743 54.840 -0.003 0.000 0.809 91 L CB -0.254 41.778 42.059 -0.044 0.000 0.933 91 L HN 0.214 nan 8.230 nan 0.000 0.449 92 R N 1.878 122.394 120.500 0.027 0.000 2.955 92 R HA -0.175 4.165 4.340 0.000 0.000 0.239 92 R C -0.800 175.573 176.300 0.120 0.000 0.848 92 R CA 0.140 56.275 56.100 0.059 0.000 0.586 92 R CB -1.771 28.539 30.300 0.017 0.000 1.098 92 R HN 0.108 nan 8.270 nan 0.000 0.499 93 V N 2.711 122.669 119.914 0.074 0.000 2.599 93 V HA -0.037 4.083 4.120 0.000 0.000 0.300 93 V C 1.387 177.524 176.094 0.072 0.000 1.034 93 V CA 0.135 62.383 62.300 -0.088 0.000 1.115 93 V CB 0.838 32.495 31.823 -0.276 0.000 0.934 93 V HN 0.375 nan 8.190 nan 0.000 0.485 94 D N 7.581 128.038 120.400 0.094 0.000 2.424 94 D HA 0.066 4.706 4.640 0.000 0.000 0.244 94 D C -1.304 175.057 176.300 0.101 0.000 1.134 94 D CA -1.416 52.646 54.000 0.104 0.000 0.881 94 D CB 1.921 42.793 40.800 0.120 0.000 1.191 94 D HN 0.309 nan 8.370 nan 0.000 0.445 95 P HA -0.139 nan 4.420 nan 0.000 0.223 95 P C 1.564 178.863 177.300 -0.001 0.000 1.144 95 P CA 0.290 63.457 63.100 0.111 0.000 0.783 95 P CB 0.340 32.034 31.700 -0.010 0.000 0.771 96 V N 0.721 120.566 119.914 -0.116 0.000 2.759 96 V HA -0.157 3.964 4.120 0.000 0.000 0.256 96 V C 2.079 177.742 176.094 -0.718 0.000 1.080 96 V CA 1.600 63.669 62.300 -0.385 0.000 1.101 96 V CB -1.006 30.636 31.823 -0.300 0.000 0.698 96 V HN 0.168 nan 8.190 nan 0.000 0.477 97 N N -0.832 117.654 118.700 -0.356 0.000 2.446 97 N HA -0.024 4.716 4.740 0.000 0.000 0.179 97 N C 1.557 176.828 175.510 -0.399 0.000 1.054 97 N CA 0.971 53.833 53.050 -0.313 0.000 0.905 97 N CB -0.091 38.252 38.487 -0.239 0.000 0.973 97 N HN 0.471 nan 8.380 nan 0.000 0.448 98 F N 1.613 121.406 119.950 -0.260 0.000 2.293 98 F HA 0.047 4.574 4.527 0.000 0.000 0.297 98 F C 2.399 178.063 175.800 -0.226 0.000 1.089 98 F CA 0.722 58.598 58.000 -0.208 0.000 1.377 98 F CB 0.044 38.933 39.000 -0.185 0.000 1.051 98 F HN -0.139 nan 8.300 nan 0.000 0.511 99 K N -0.305 119.983 120.400 -0.186 0.000 2.057 99 K HA -0.153 4.167 4.320 0.000 0.000 0.207 99 K C 1.820 178.285 176.600 -0.225 0.000 1.049 99 K CA 1.516 57.656 56.287 -0.246 0.000 0.931 99 K CB -0.299 31.957 32.500 -0.406 0.000 0.714 99 K HN 0.045 nan 8.250 nan 0.000 0.440 100 F N 0.552 120.309 119.950 -0.321 0.000 2.051 100 F HA -0.164 4.363 4.527 0.000 0.000 0.296 100 F C 2.100 177.786 175.800 -0.189 0.000 1.122 100 F CA 0.640 58.316 58.000 -0.540 0.000 1.201 100 F CB -1.241 37.307 39.000 -0.753 0.000 0.978 100 F HN -0.003 nan 8.300 nan 0.000 0.472 101 L N -0.081 121.141 121.223 -0.002 0.000 2.013 101 L HA -0.213 4.127 4.340 0.000 0.000 0.212 101 L C 2.374 179.198 176.870 -0.077 0.000 1.073 101 L CA 1.823 56.624 54.840 -0.065 0.000 0.753 101 L CB -1.393 40.569 42.059 -0.161 0.000 0.890 101 L HN 0.062 nan 8.230 nan 0.000 0.432 102 S N -1.347 114.317 115.700 -0.059 0.000 2.365 102 S HA -0.303 4.168 4.470 0.000 0.000 0.225 102 S C 1.940 176.576 174.600 0.060 0.000 1.039 102 S CA 1.560 59.723 58.200 -0.062 0.000 1.033 102 S CB -0.596 62.645 63.200 0.068 0.000 0.887 102 S HN 0.817 nan 8.310 nan 0.000 0.447 103 H N 0.355 119.464 119.070 0.065 0.000 2.321 103 H HA -0.071 4.485 4.556 0.000 0.000 0.300 103 H C 2.156 177.552 175.328 0.114 0.000 1.087 103 H CA 1.972 58.102 56.048 0.136 0.000 1.319 103 H CB -0.723 29.144 29.762 0.175 0.000 1.379 103 H HN 0.389 nan 8.280 nan 0.000 0.501 104 C N 0.085 119.395 119.300 0.017 0.000 2.419 104 C HA -0.044 4.416 4.460 0.000 0.000 0.281 104 C C 2.705 177.614 174.990 -0.136 0.000 1.336 104 C CA 0.561 59.538 59.018 -0.068 0.000 1.770 104 C CB -1.160 26.608 27.740 0.048 0.000 1.929 104 C HN 0.561 nan 8.230 nan 0.000 0.509 105 L N 0.061 121.197 121.223 -0.145 0.000 2.291 105 L HA 0.056 4.396 4.340 0.000 0.000 0.214 105 L C 2.049 178.875 176.870 -0.074 0.000 1.120 105 L CA 1.539 56.267 54.840 -0.186 0.000 0.799 105 L CB -0.676 41.094 42.059 -0.482 0.000 0.925 105 L HN 0.302 nan 8.230 nan 0.000 0.446 106 L N -2.749 118.452 121.223 -0.037 0.000 2.202 106 L HA -0.046 4.294 4.340 0.000 0.000 0.205 106 L C 2.261 178.961 176.870 -0.285 0.000 1.083 106 L CA 0.194 55.065 54.840 0.051 0.000 0.790 106 L CB -0.191 41.995 42.059 0.211 0.000 0.942 106 L HN -0.050 nan 8.230 nan 0.000 0.452 107 V N -0.483 119.229 119.914 -0.337 0.000 2.295 107 V HA -0.299 3.821 4.120 0.000 0.000 0.246 107 V C 2.533 178.392 176.094 -0.392 0.000 1.049 107 V CA 2.400 64.478 62.300 -0.370 0.000 1.024 107 V CB -0.766 30.868 31.823 -0.315 0.000 0.648 107 V HN 0.467 nan 8.190 nan 0.000 0.447 108 T N 0.409 114.775 114.554 -0.314 0.000 2.720 108 T HA -0.184 4.166 4.350 0.000 0.000 0.268 108 T C 1.877 176.298 174.700 -0.466 0.000 1.037 108 T CA 1.638 63.551 62.100 -0.310 0.000 1.144 108 T CB -0.317 68.454 68.868 -0.161 0.000 0.864 108 T HN 0.291 nan 8.240 nan 0.000 0.444 109 L N 0.510 121.444 121.223 -0.481 0.000 2.093 109 L HA -0.034 4.306 4.340 0.000 0.000 0.208 109 L C 2.923 179.383 176.870 -0.684 0.000 1.085 109 L CA 1.079 55.572 54.840 -0.580 0.000 0.755 109 L CB -0.551 41.292 42.059 -0.361 0.000 0.904 109 L HN 0.250 nan 8.230 nan 0.000 0.435 110 A N -1.546 120.701 122.820 -0.955 0.000 2.119 110 A HA -0.156 4.165 4.320 0.000 0.000 0.217 110 A C 2.252 179.555 177.584 -0.469 0.000 1.153 110 A CA 1.201 52.667 52.037 -0.951 0.000 0.692 110 A CB -0.756 17.621 19.000 -1.038 0.000 0.799 110 A HN 0.531 nan 8.150 nan 0.000 0.458 111 C N -1.792 117.217 119.300 -0.486 0.000 2.504 111 C HA 0.109 4.569 4.460 0.000 0.000 0.279 111 C C 2.184 176.910 174.990 -0.441 0.000 1.358 111 C CA 0.553 59.291 59.018 -0.467 0.000 1.747 111 C CB -1.021 26.352 27.740 -0.612 0.000 2.037 111 C HN 0.687 nan 8.230 nan 0.000 0.503 112 H N -1.420 117.532 119.070 -0.196 0.000 2.592 112 H HA 0.126 4.682 4.556 0.000 0.000 0.265 112 H C -0.040 175.347 175.328 0.098 0.000 0.955 112 H CA 0.902 56.922 56.048 -0.046 0.000 1.175 112 H CB 0.130 29.830 29.762 -0.104 0.000 1.433 112 H HN 0.540 nan 8.280 nan 0.000 0.537 113 H N -0.173 118.819 119.070 -0.131 0.000 2.712 113 H HA 0.161 4.717 4.556 0.000 0.000 0.226 113 H C -1.696 173.612 175.328 -0.034 0.000 1.422 113 H CA -1.683 54.328 56.048 -0.062 0.000 1.270 113 H CB 0.837 30.571 29.762 -0.046 0.000 1.891 113 H HN 0.109 nan 8.280 nan 0.000 0.518 114 P HA -0.222 nan 4.420 nan 0.000 0.216 114 P C 1.589 178.953 177.300 0.108 0.000 1.150 114 P CA 1.621 64.760 63.100 0.065 0.000 0.843 114 P CB 0.336 32.046 31.700 0.018 0.000 0.787 115 A N 0.085 122.946 122.820 0.069 0.000 1.908 115 A HA -0.220 4.100 4.320 0.000 0.000 0.218 115 A C 2.201 179.850 177.584 0.109 0.000 1.181 115 A CA 2.000 54.077 52.037 0.066 0.000 0.627 115 A CB -1.116 17.898 19.000 0.023 0.000 0.818 115 A HN 0.120 nan 8.150 nan 0.000 0.445 116 E N -1.494 118.806 120.200 0.166 0.000 2.170 116 E HA 0.094 4.444 4.350 0.000 0.000 0.191 116 E C 0.432 177.173 176.600 0.236 0.000 0.981 116 E CA 0.095 56.612 56.400 0.195 0.000 0.830 116 E CB -0.184 29.663 29.700 0.244 0.000 0.775 116 E HN 0.484 nan 8.360 nan 0.000 0.470 117 F N 2.372 122.360 119.950 0.063 0.000 2.727 117 F HA 0.053 4.580 4.527 0.000 0.000 0.349 117 F C 0.184 176.025 175.800 0.069 0.000 1.172 117 F CA -0.197 57.835 58.000 0.053 0.000 1.355 117 F CB -1.018 37.989 39.000 0.012 0.000 1.546 117 F HN -0.231 nan 8.300 nan 0.000 0.596 118 T N -0.442 114.135 114.554 0.037 0.000 2.919 118 T HA 0.157 4.507 4.350 0.000 0.000 0.302 118 T C -1.364 173.282 174.700 -0.089 0.000 1.031 118 T CA -1.607 60.489 62.100 -0.006 0.000 1.127 118 T CB 1.260 70.134 68.868 0.011 0.000 0.952 118 T HN 0.030 nan 8.240 nan 0.000 0.540 119 P HA -0.269 nan 4.420 nan 0.000 0.219 119 P C 1.718 178.945 177.300 -0.123 0.000 1.158 119 P CA 2.106 65.145 63.100 -0.101 0.000 0.895 119 P CB -0.297 31.364 31.700 -0.066 0.000 0.792 120 A N -1.218 121.554 122.820 -0.081 0.000 1.902 120 A HA -0.173 4.147 4.320 0.000 0.000 0.217 120 A C 2.438 179.981 177.584 -0.068 0.000 1.181 120 A CA 1.890 53.887 52.037 -0.068 0.000 0.623 120 A CB -1.592 17.384 19.000 -0.041 0.000 0.818 120 A HN 0.088 nan 8.150 nan 0.000 0.443 121 V N -0.599 119.274 119.914 -0.069 0.000 2.270 121 V HA -0.289 3.831 4.120 0.000 0.000 0.245 121 V C 2.395 178.432 176.094 -0.095 0.000 1.043 121 V CA 2.322 64.589 62.300 -0.055 0.000 1.014 121 V CB -0.869 30.951 31.823 -0.006 0.000 0.645 121 V HN 0.873 nan 8.190 nan 0.000 0.447 122 H N -0.056 118.732 119.070 -0.470 0.000 2.362 122 H HA -0.279 4.277 4.556 0.000 0.000 0.294 122 H C 2.176 177.374 175.328 -0.217 0.000 1.113 122 H CA 1.754 57.431 56.048 -0.618 0.000 1.253 122 H CB 0.063 29.305 29.762 -0.867 0.000 1.363 122 H HN 0.461 nan 8.280 nan 0.000 0.494 123 A N 0.078 122.838 122.820 -0.101 0.000 1.858 123 A HA -0.170 4.150 4.320 0.000 0.000 0.216 123 A C 2.615 180.186 177.584 -0.023 0.000 1.190 123 A CA 1.855 53.830 52.037 -0.104 0.000 0.617 123 A CB -0.727 18.199 19.000 -0.124 0.000 0.827 123 A HN 0.546 nan 8.150 nan 0.000 0.443 124 S N 0.109 115.794 115.700 -0.025 0.000 2.383 124 S HA -0.045 4.425 4.470 0.000 0.000 0.227 124 S C 1.830 176.420 174.600 -0.016 0.000 1.026 124 S CA 1.251 59.440 58.200 -0.019 0.000 0.981 124 S CB -0.508 62.674 63.200 -0.031 0.000 0.818 124 S HN 0.453 nan 8.310 nan 0.000 0.472 125 L N 1.872 123.081 121.223 -0.024 0.000 2.012 125 L HA -0.199 4.141 4.340 0.000 0.000 0.210 125 L C 2.677 179.463 176.870 -0.139 0.000 1.073 125 L CA 1.682 56.450 54.840 -0.119 0.000 0.748 125 L CB -0.604 41.478 42.059 0.038 0.000 0.891 125 L HN 0.345 nan 8.230 nan 0.000 0.431 126 D N 0.357 120.808 120.400 0.086 0.000 2.123 126 D HA -0.210 4.430 4.640 0.000 0.000 0.196 126 D C 2.041 178.394 176.300 0.088 0.000 0.992 126 D CA 1.386 55.487 54.000 0.167 0.000 0.833 126 D CB 0.144 41.063 40.800 0.198 0.000 0.954 126 D HN 0.286 nan 8.370 nan 0.000 0.455 127 K N -0.574 119.852 120.400 0.043 0.000 2.097 127 K HA -0.143 4.177 4.320 0.000 0.000 0.206 127 K C 2.178 178.798 176.600 0.033 0.000 1.049 127 K CA 0.809 57.114 56.287 0.031 0.000 0.933 127 K CB -0.309 32.204 32.500 0.021 0.000 0.717 127 K HN 0.193 nan 8.250 nan 0.000 0.442 128 F N 1.020 120.884 119.950 -0.144 0.000 2.128 128 F HA -0.131 4.396 4.527 0.000 0.000 0.295 128 F C 1.718 177.474 175.800 -0.074 0.000 1.100 128 F CA 1.214 59.108 58.000 -0.177 0.000 1.260 128 F CB -0.291 38.519 39.000 -0.316 0.000 1.009 128 F HN -0.161 nan 8.300 nan 0.000 0.476 129 F N 0.260 120.032 119.950 -0.297 0.000 2.186 129 F HA -0.071 4.456 4.527 0.000 0.000 0.299 129 F C 3.015 178.658 175.800 -0.263 0.000 1.090 129 F CA 1.293 59.063 58.000 -0.383 0.000 1.307 129 F CB -1.701 37.249 39.000 -0.083 0.000 1.019 129 F HN 0.098 nan 8.300 nan 0.000 0.489 130 S N -0.567 115.159 115.700 0.042 0.000 2.474 130 S HA -0.007 4.463 4.470 0.000 0.000 0.235 130 S C 2.010 176.560 174.600 -0.084 0.000 0.997 130 S CA 0.893 59.089 58.200 -0.007 0.000 0.949 130 S CB -0.277 62.936 63.200 0.021 0.000 0.766 130 S HN 0.277 nan 8.310 nan 0.000 0.517 131 A N -0.100 122.641 122.820 -0.133 0.000 2.085 131 A HA 0.314 4.634 4.320 0.000 0.000 0.208 131 A C 2.076 179.540 177.584 -0.200 0.000 1.191 131 A CA 0.472 52.429 52.037 -0.134 0.000 0.799 131 A CB -0.339 18.615 19.000 -0.077 0.000 0.877 131 A HN 0.382 nan 8.150 nan 0.000 0.473 132 V N 0.095 119.828 119.914 -0.302 0.000 2.307 132 V HA -0.197 3.923 4.120 0.000 0.000 0.245 132 V C 2.740 178.655 176.094 -0.299 0.000 1.045 132 V CA 2.380 64.496 62.300 -0.307 0.000 1.024 132 V CB -0.688 30.894 31.823 -0.403 0.000 0.651 132 V HN 0.531 nan 8.190 nan 0.000 0.449 133 S N -0.126 115.393 115.700 -0.301 0.000 2.374 133 S HA -0.231 4.239 4.470 0.000 0.000 0.227 133 S C 2.038 176.353 174.600 -0.474 0.000 1.037 133 S CA 2.097 60.003 58.200 -0.490 0.000 1.024 133 S CB -0.457 62.563 63.200 -0.301 0.000 0.861 133 S HN 0.701 nan 8.310 nan 0.000 0.456 134 T N 1.535 115.920 114.554 -0.283 0.000 2.915 134 T HA -0.003 4.347 4.350 0.000 0.000 0.269 134 T C 1.792 176.370 174.700 -0.203 0.000 1.071 134 T CA 0.891 62.862 62.100 -0.215 0.000 1.132 134 T CB -0.183 68.602 68.868 -0.138 0.000 0.878 134 T HN 0.218 nan 8.240 nan 0.000 0.479 135 V N 1.212 121.002 119.914 -0.207 0.000 2.788 135 V HA 0.092 4.212 4.120 0.000 0.000 0.251 135 V C 2.132 178.115 176.094 -0.185 0.000 1.068 135 V CA 0.999 63.202 62.300 -0.162 0.000 1.090 135 V CB -0.470 31.277 31.823 -0.126 0.000 0.710 135 V HN 0.466 nan 8.190 nan 0.000 0.467 136 L N 0.597 121.642 121.223 -0.296 0.000 2.554 136 L HA 0.089 4.429 4.340 0.000 0.000 0.226 136 L C 0.889 177.585 176.870 -0.290 0.000 1.137 136 L CA 0.783 55.438 54.840 -0.308 0.000 0.863 136 L CB -0.494 41.281 42.059 -0.472 0.000 0.985 136 L HN 0.505 nan 8.230 nan 0.000 0.451 137 T N -2.088 112.278 114.554 -0.312 0.000 2.906 137 T HA 0.644 4.994 4.350 0.000 0.000 0.302 137 T C -0.293 174.333 174.700 -0.123 0.000 1.002 137 T CA -0.321 61.651 62.100 -0.213 0.000 0.988 137 T CB 1.735 70.420 68.868 -0.304 0.000 0.972 137 T HN 0.207 nan 8.240 nan 0.000 0.447 138 S N 0.000 115.667 115.700 -0.054 0.000 2.498 138 S HA 0.000 4.470 4.470 0.000 0.000 0.327 138 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 138 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517