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 1hbs_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 0.000 176.096 176.094 0.003 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 2 L N 0.663 121.893 121.223 0.011 0.000 2.309 2 L HA 0.891 5.231 4.340 -0.000 0.000 0.282 2 L C 0.366 177.244 176.870 0.014 0.000 1.036 2 L CA 0.099 54.952 54.840 0.021 0.000 0.806 2 L CB 1.404 43.489 42.059 0.044 0.000 1.220 2 L HN 0.533 nan 8.230 nan 0.000 0.429 3 S N 1.629 117.335 115.700 0.009 0.000 2.686 3 S HA 0.490 4.960 4.470 -0.000 0.000 0.270 3 S C -1.585 173.018 174.600 0.005 0.000 1.194 3 S CA -1.167 57.036 58.200 0.004 0.000 0.990 3 S CB 0.872 64.073 63.200 0.001 0.000 1.029 3 S HN 0.707 nan 8.310 nan 0.000 0.560 4 P HA 0.169 nan 4.420 nan 0.000 0.235 4 P C 0.882 178.182 177.300 -0.001 0.000 1.177 4 P CA 0.491 63.591 63.100 0.001 0.000 0.785 4 P CB -0.114 31.587 31.700 0.000 0.000 0.885 5 A N 1.165 123.984 122.820 -0.002 0.000 1.873 5 A HA -0.238 4.081 4.320 -0.000 0.000 0.218 5 A C 2.096 179.677 177.584 -0.005 0.000 1.193 5 A CA 2.240 54.274 52.037 -0.004 0.000 0.629 5 A CB -1.633 17.364 19.000 -0.006 0.000 0.826 5 A HN 0.060 nan 8.150 nan 0.000 0.447 6 D N -0.321 120.078 120.400 -0.001 0.000 2.133 6 D HA -0.174 4.466 4.640 -0.000 0.000 0.192 6 D C 1.954 178.252 176.300 -0.004 0.000 1.001 6 D CA 1.525 55.527 54.000 0.003 0.000 0.844 6 D CB -0.239 40.571 40.800 0.017 0.000 0.944 6 D HN 0.498 nan 8.370 nan 0.000 0.447 7 K N -0.336 120.062 120.400 -0.004 0.000 2.020 7 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 7 K C 2.217 178.801 176.600 -0.026 0.000 1.050 7 K CA 2.020 58.300 56.287 -0.012 0.000 0.929 7 K CB -0.461 32.037 32.500 -0.004 0.000 0.714 7 K HN 0.325 nan 8.250 nan 0.000 0.443 8 T N 0.016 114.561 114.554 -0.015 0.000 2.812 8 T HA -0.077 4.273 4.350 -0.000 0.000 0.264 8 T C 1.749 176.446 174.700 -0.006 0.000 1.042 8 T CA 1.046 63.141 62.100 -0.008 0.000 1.140 8 T CB -0.350 68.516 68.868 -0.003 0.000 0.870 8 T HN 0.068 nan 8.240 nan 0.000 0.445 9 N N 1.048 119.741 118.700 -0.011 0.000 2.061 9 N HA -0.064 4.676 4.740 -0.000 0.000 0.193 9 N C 1.930 177.429 175.510 -0.018 0.000 1.030 9 N CA 0.978 54.021 53.050 -0.012 0.000 0.856 9 N CB -0.805 37.670 38.487 -0.020 0.000 1.023 9 N HN 0.248 nan 8.380 nan 0.000 0.424 10 V N 1.060 120.942 119.914 -0.054 0.000 2.273 10 V HA -0.125 3.995 4.120 -0.000 0.000 0.242 10 V C 2.067 178.111 176.094 -0.083 0.000 1.035 10 V CA 1.409 63.620 62.300 -0.148 0.000 1.013 10 V CB -0.225 31.468 31.823 -0.217 0.000 0.652 10 V HN 0.256 nan 8.190 nan 0.000 0.452 11 K N 0.048 120.420 120.400 -0.047 0.000 2.059 11 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 11 K C 2.146 178.803 176.600 0.096 0.000 1.050 11 K CA 1.855 58.156 56.287 0.024 0.000 0.927 11 K CB -0.446 32.056 32.500 0.004 0.000 0.714 11 K HN 0.527 nan 8.250 nan 0.000 0.447 12 A N 0.845 123.702 122.820 0.062 0.000 1.897 12 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 12 A C 2.197 179.834 177.584 0.088 0.000 1.181 12 A CA 1.564 53.636 52.037 0.060 0.000 0.620 12 A CB -0.440 18.581 19.000 0.035 0.000 0.821 12 A HN 0.328 nan 8.150 nan 0.000 0.443 13 A N -2.253 120.633 122.820 0.110 0.000 2.218 13 A HA 0.040 4.359 4.320 -0.000 0.000 0.209 13 A C 1.807 179.472 177.584 0.135 0.000 1.168 13 A CA 0.416 52.530 52.037 0.128 0.000 0.804 13 A CB -0.675 18.425 19.000 0.166 0.000 0.834 13 A HN 0.820 nan 8.150 nan 0.000 0.482 14 W N 0.596 121.874 121.300 -0.036 0.000 2.584 14 W HA -0.054 4.607 4.660 0.002 0.000 0.264 14 W C 1.668 178.175 176.519 -0.019 0.000 1.264 14 W CA 1.008 58.327 57.345 -0.044 0.000 1.306 14 W CB 0.052 29.445 29.460 -0.113 0.000 1.110 14 W HN 0.421 nan 8.180 nan 0.000 0.606 15 G N 0.755 109.581 108.800 0.043 0.000 2.396 15 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.214 15 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.214 15 G C 1.396 176.234 174.900 -0.103 0.000 1.166 15 G CA 0.858 45.942 45.100 -0.027 0.000 0.793 15 G HN 0.195 nan 8.290 nan 0.000 0.533 16 K N 0.320 120.681 120.400 -0.065 0.000 2.515 16 K HA 0.126 4.446 4.320 -0.000 0.000 0.196 16 K C 2.104 178.617 176.600 -0.146 0.000 1.038 16 K CA 0.281 56.523 56.287 -0.074 0.000 0.967 16 K CB -0.015 32.475 32.500 -0.017 0.000 0.780 16 K HN 0.186 nan 8.250 nan 0.000 0.483 17 V N 0.100 119.826 119.914 -0.313 0.000 2.221 17 V HA -0.095 4.025 4.120 -0.000 0.000 0.240 17 V C 1.938 177.765 176.094 -0.445 0.000 1.041 17 V CA 1.946 63.929 62.300 -0.528 0.000 0.991 17 V CB -1.116 30.039 31.823 -1.114 0.000 0.634 17 V HN 0.725 nan 8.190 nan 0.000 0.450 18 G N 0.232 108.727 108.800 -0.507 0.000 4.608 18 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.352 18 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.352 18 G C 1.028 175.752 174.900 -0.293 0.000 1.395 18 G CA 1.002 45.909 45.100 -0.320 0.000 1.148 18 G HN 1.473 nan 8.290 nan 0.000 0.804 19 A N -1.186 121.466 122.820 -0.280 0.000 2.538 19 A HA 0.565 4.885 4.320 -0.000 0.000 0.269 19 A C 1.258 178.590 177.584 -0.421 0.000 1.231 19 A CA 0.915 52.773 52.037 -0.297 0.000 0.948 19 A CB 0.069 18.945 19.000 -0.207 0.000 1.110 19 A HN 0.649 nan 8.150 nan 0.000 0.529 20 H N -0.922 117.843 119.070 -0.509 0.000 2.586 20 H HA 0.272 4.828 4.556 -0.000 0.000 0.273 20 H C 2.270 177.075 175.328 -0.871 0.000 0.997 20 H CA 0.606 56.242 56.048 -0.688 0.000 1.177 20 H CB 0.323 29.521 29.762 -0.941 0.000 1.471 20 H HN 0.546 nan 8.280 nan 0.000 0.538 21 A N 1.020 123.488 122.820 -0.585 0.000 1.886 21 A HA -0.343 3.977 4.320 -0.000 0.000 0.240 21 A C 2.681 180.169 177.584 -0.160 0.000 1.875 21 A CA 2.581 54.385 52.037 -0.389 0.000 0.760 21 A CB -1.440 17.402 19.000 -0.263 0.000 0.849 21 A HN 0.509 nan 8.150 nan 0.000 0.505 22 G N -2.086 106.661 108.800 -0.089 0.000 2.422 22 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.218 22 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.218 22 G C 1.513 176.437 174.900 0.039 0.000 1.140 22 G CA 1.182 46.276 45.100 -0.010 0.000 0.775 22 G HN 0.706 nan 8.290 nan 0.000 0.545 23 E N -0.797 119.426 120.200 0.039 0.000 2.079 23 E HA 0.056 4.406 4.350 -0.000 0.000 0.191 23 E C 2.042 178.866 176.600 0.372 0.000 0.961 23 E CA -0.151 56.342 56.400 0.155 0.000 0.823 23 E CB -0.059 29.736 29.700 0.159 0.000 0.789 23 E HN 0.618 nan 8.360 nan 0.000 0.459 24 Y N -0.095 120.238 120.300 0.055 0.000 2.256 24 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 24 Y C 2.353 178.296 175.900 0.071 0.000 1.155 24 Y CA 0.241 58.386 58.100 0.074 0.000 1.203 24 Y CB -0.111 38.378 38.460 0.050 0.000 0.980 24 Y HN 0.218 nan 8.280 nan 0.000 0.530 25 G N -0.169 108.776 108.800 0.242 0.000 2.402 25 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.216 25 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.216 25 G C 1.774 176.741 174.900 0.112 0.000 1.162 25 G CA 0.801 45.992 45.100 0.151 0.000 0.777 25 G HN 0.424 nan 8.290 nan 0.000 0.539 26 A N 0.434 123.328 122.820 0.124 0.000 2.021 26 A HA 0.177 4.497 4.320 -0.000 0.000 0.216 26 A C 2.022 179.656 177.584 0.083 0.000 1.163 26 A CA 1.564 53.662 52.037 0.102 0.000 0.676 26 A CB -0.248 18.812 19.000 0.101 0.000 0.818 26 A HN 0.471 nan 8.150 nan 0.000 0.453 27 E N 0.264 120.518 120.200 0.088 0.000 2.418 27 E HA 0.017 4.367 4.350 -0.000 0.000 0.197 27 E C 1.797 178.390 176.600 -0.012 0.000 1.026 27 E CA 0.684 57.112 56.400 0.047 0.000 0.862 27 E CB -0.206 29.526 29.700 0.054 0.000 0.799 27 E HN 0.543 nan 8.360 nan 0.000 0.518 28 A N 1.442 124.269 122.820 0.011 0.000 1.827 28 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 28 A C 2.133 179.658 177.584 -0.099 0.000 1.212 28 A CA 1.381 53.407 52.037 -0.018 0.000 0.624 28 A CB -0.962 18.060 19.000 0.036 0.000 0.853 28 A HN 0.347 nan 8.150 nan 0.000 0.450 29 L N -0.820 120.305 121.223 -0.164 0.000 1.994 29 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 29 L C 2.878 179.507 176.870 -0.400 0.000 1.071 29 L CA 2.159 56.789 54.840 -0.350 0.000 0.745 29 L CB -0.648 41.342 42.059 -0.115 0.000 0.892 29 L HN 0.765 nan 8.230 nan 0.000 0.431 30 E N 0.472 120.622 120.200 -0.083 0.000 2.028 30 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 30 E C 2.217 178.793 176.600 -0.040 0.000 0.988 30 E CA 1.196 57.613 56.400 0.028 0.000 0.799 30 E CB 0.075 29.851 29.700 0.127 0.000 0.755 30 E HN 0.247 nan 8.360 nan 0.000 0.447 31 R N 0.217 120.670 120.500 -0.078 0.000 2.237 31 R HA 0.003 4.343 4.340 -0.000 0.000 0.219 31 R C 2.182 178.399 176.300 -0.138 0.000 1.080 31 R CA 0.886 56.921 56.100 -0.108 0.000 0.995 31 R CB -0.456 29.743 30.300 -0.168 0.000 0.875 31 R HN 0.352 nan 8.270 nan 0.000 0.462 32 M N -0.262 119.222 119.600 -0.192 0.000 2.706 32 M HA -0.301 4.179 4.480 -0.000 0.000 0.266 32 M C 1.160 177.442 176.300 -0.030 0.000 1.060 32 M CA 2.071 57.250 55.300 -0.202 0.000 1.070 32 M CB -0.239 32.050 32.600 -0.519 0.000 1.241 32 M HN 0.109 nan 8.290 nan 0.000 0.488 33 F N -0.181 119.822 119.950 0.088 0.000 2.216 33 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 33 F C 2.224 178.044 175.800 0.033 0.000 1.085 33 F CA 1.042 59.079 58.000 0.062 0.000 1.326 33 F CB -0.851 38.153 39.000 0.007 0.000 1.027 33 F HN 0.246 nan 8.300 nan 0.000 0.497 34 L N -0.647 120.653 121.223 0.129 0.000 2.446 34 L HA -0.038 4.302 4.340 -0.000 0.000 0.219 34 L C 1.965 178.810 176.870 -0.042 0.000 1.116 34 L CA 1.008 55.877 54.840 0.050 0.000 0.844 34 L CB -0.372 41.699 42.059 0.020 0.000 0.970 34 L HN 0.215 nan 8.230 nan 0.000 0.457 35 S N -1.759 113.854 115.700 -0.145 0.000 2.497 35 S HA 0.132 4.602 4.470 -0.000 0.000 0.221 35 S C 0.715 175.138 174.600 -0.294 0.000 1.037 35 S CA -0.109 57.864 58.200 -0.378 0.000 0.920 35 S CB 0.182 62.939 63.200 -0.738 0.000 0.800 35 S HN 0.296 nan 8.310 nan 0.000 0.505 36 F N 2.284 122.276 119.950 0.070 0.000 2.566 36 F HA 0.357 4.884 4.527 0.000 0.000 0.352 36 F C -1.911 173.966 175.800 0.127 0.000 1.534 36 F CA -2.084 55.964 58.000 0.081 0.000 1.097 36 F CB 1.312 40.352 39.000 0.067 0.000 1.488 36 F HN -0.006 nan 8.300 nan 0.000 0.562 37 P HA -0.256 nan 4.420 nan 0.000 0.218 37 P C 1.642 179.069 177.300 0.212 0.000 1.146 37 P CA 1.593 64.820 63.100 0.212 0.000 0.820 37 P CB 0.275 32.057 31.700 0.136 0.000 0.778 38 T N -0.472 114.205 114.554 0.204 0.000 2.904 38 T HA -0.059 4.290 4.350 -0.000 0.000 0.267 38 T C 1.840 176.693 174.700 0.254 0.000 1.059 38 T CA 2.145 64.352 62.100 0.179 0.000 1.137 38 T CB -0.810 68.150 68.868 0.153 0.000 0.879 38 T HN 0.312 nan 8.240 nan 0.000 0.467 39 T N -0.801 113.962 114.554 0.348 0.000 3.023 39 T HA 0.118 4.468 4.350 -0.000 0.000 0.266 39 T C 1.926 177.017 174.700 0.651 0.000 1.093 39 T CA 0.453 62.867 62.100 0.523 0.000 1.129 39 T CB -0.210 68.894 68.868 0.394 0.000 0.899 39 T HN 0.204 nan 8.240 nan 0.000 0.491 40 K N 1.437 122.104 120.400 0.445 0.000 2.218 40 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 40 K C 2.517 179.198 176.600 0.136 0.000 1.046 40 K CA 1.820 58.227 56.287 0.200 0.000 0.933 40 K CB -0.795 31.797 32.500 0.153 0.000 0.728 40 K HN 0.739 nan 8.250 nan 0.000 0.454 41 T N -1.399 113.162 114.554 0.010 0.000 2.849 41 T HA -0.174 4.175 4.350 -0.000 0.000 0.270 41 T C 1.697 176.129 174.700 -0.448 0.000 1.066 41 T CA 1.170 63.115 62.100 -0.258 0.000 1.130 41 T CB -0.375 68.229 68.868 -0.440 0.000 0.864 41 T HN 0.160 nan 8.240 nan 0.000 0.481 42 Y N 0.023 120.362 120.300 0.065 0.000 2.500 42 Y HA 0.406 4.956 4.550 0.000 0.000 0.270 42 Y C 0.415 176.085 175.900 -0.383 0.000 1.134 42 Y CA -0.960 57.066 58.100 -0.124 0.000 1.293 42 Y CB 0.216 38.638 38.460 -0.064 0.000 1.063 42 Y HN 0.195 nan 8.280 nan 0.000 0.534 43 F N 0.704 120.587 119.950 -0.112 0.000 2.542 43 F HA 0.372 4.899 4.527 -0.000 0.000 0.323 43 F C -1.841 173.814 175.800 -0.242 0.000 1.411 43 F CA -2.781 55.004 58.000 -0.358 0.000 1.124 43 F CB 0.667 39.249 39.000 -0.696 0.000 1.331 43 F HN -0.134 nan 8.300 nan 0.000 0.560 44 P HA -0.152 nan 4.420 nan 0.000 0.222 44 P C 0.530 178.018 177.300 0.314 0.000 1.147 44 P CA 1.577 64.793 63.100 0.193 0.000 0.790 44 P CB 0.029 31.862 31.700 0.222 0.000 0.780 45 H N -3.715 115.447 119.070 0.154 0.000 2.575 45 H HA 0.376 4.932 4.556 -0.000 0.000 0.256 45 H C -0.604 174.873 175.328 0.248 0.000 1.162 45 H CA -1.073 55.072 56.048 0.161 0.000 0.969 45 H CB -0.993 28.837 29.762 0.113 0.000 1.796 45 H HN 0.029 nan 8.280 nan 0.000 0.607 46 F N 2.213 121.995 119.950 -0.280 0.000 2.422 46 F HA 0.239 4.766 4.527 -0.000 0.000 0.333 46 F C 0.128 175.852 175.800 -0.126 0.000 1.095 46 F CA -0.971 56.930 58.000 -0.165 0.000 1.038 46 F CB 1.689 40.642 39.000 -0.079 0.000 1.156 46 F HN 0.062 nan 8.300 nan 0.000 0.483 47 D N 5.183 125.587 120.400 0.006 0.000 2.347 47 D HA 0.257 4.897 4.640 -0.000 0.000 0.235 47 D C -0.460 175.837 176.300 -0.004 0.000 1.149 47 D CA -0.155 53.837 54.000 -0.013 0.000 0.850 47 D CB 0.445 41.226 40.800 -0.032 0.000 1.061 47 D HN 0.489 nan 8.370 nan 0.000 0.487 48 L N 2.677 123.880 121.223 -0.034 0.000 3.094 48 L HA 0.309 4.649 4.340 -0.000 0.000 0.254 48 L C 0.672 177.539 176.870 -0.006 0.000 1.298 48 L CA -0.787 54.017 54.840 -0.061 0.000 1.050 48 L CB -0.365 41.473 42.059 -0.368 0.000 1.420 48 L HN 0.247 nan 8.230 nan 0.000 0.548 49 S N -1.605 114.108 115.700 0.022 0.000 2.608 49 S HA 0.132 4.602 4.470 -0.000 0.000 0.261 49 S C 0.079 174.751 174.600 0.121 0.000 1.314 49 S CA -0.515 57.723 58.200 0.064 0.000 0.992 49 S CB 0.346 63.574 63.200 0.047 0.000 0.935 49 S HN 0.558 nan 8.310 nan 0.000 0.564 50 H N -0.615 118.470 119.070 0.026 0.000 2.899 50 H HA 0.465 5.021 4.556 -0.000 0.000 0.303 50 H C 1.249 176.595 175.328 0.031 0.000 1.042 50 H CA 0.535 56.604 56.048 0.034 0.000 1.479 50 H CB -0.331 29.451 29.762 0.034 0.000 1.493 50 H HN 1.050 nan 8.280 nan 0.000 0.534 51 G N 2.969 111.578 108.800 -0.318 0.000 2.284 51 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.201 51 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.201 51 G C 0.080 174.921 174.900 -0.099 0.000 0.998 51 G CA -0.177 44.776 45.100 -0.245 0.000 0.651 51 G HN 0.876 nan 8.290 nan 0.000 0.489 52 S N 0.794 116.463 115.700 -0.051 0.000 2.952 52 S HA 0.250 4.720 4.470 -0.000 0.000 0.351 52 S C 1.724 176.291 174.600 -0.054 0.000 1.211 52 S CA 0.905 59.078 58.200 -0.044 0.000 1.002 52 S CB 1.243 64.422 63.200 -0.035 0.000 0.702 52 S HN 1.749 nan 8.310 nan 0.000 0.495 53 A N 2.858 125.637 122.820 -0.067 0.000 2.015 53 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 53 A C 2.286 179.812 177.584 -0.097 0.000 1.163 53 A CA 1.076 53.074 52.037 -0.065 0.000 0.646 53 A CB -0.444 18.527 19.000 -0.049 0.000 0.806 53 A HN 0.874 nan 8.150 nan 0.000 0.448 54 Q N -0.482 119.203 119.800 -0.192 0.000 2.050 54 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 54 Q C 2.167 178.002 176.000 -0.274 0.000 0.980 54 Q CA 1.695 57.242 55.803 -0.427 0.000 0.840 54 Q CB -0.569 27.660 28.738 -0.848 0.000 0.898 54 Q HN 0.467 nan 8.270 nan 0.000 0.424 55 V N 1.652 121.561 119.914 -0.009 0.000 2.427 55 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 55 V C 2.207 178.450 176.094 0.248 0.000 1.051 55 V CA 1.652 64.143 62.300 0.317 0.000 1.048 55 V CB -0.368 31.605 31.823 0.250 0.000 0.666 55 V HN 0.334 nan 8.190 nan 0.000 0.456 56 K N 0.128 120.601 120.400 0.121 0.000 1.991 56 K HA -0.143 4.177 4.320 -0.000 0.000 0.212 56 K C 2.018 178.677 176.600 0.098 0.000 1.049 56 K CA 1.719 58.053 56.287 0.078 0.000 0.932 56 K CB -0.680 31.840 32.500 0.033 0.000 0.717 56 K HN 0.535 nan 8.250 nan 0.000 0.441 57 G N -0.039 108.816 108.800 0.091 0.000 2.920 57 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.208 57 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.208 57 G C 1.010 176.024 174.900 0.191 0.000 1.159 57 G CA 0.227 45.393 45.100 0.110 0.000 0.784 57 G HN 0.283 nan 8.290 nan 0.000 0.535 58 H N 1.035 120.221 119.070 0.193 0.000 2.268 58 H HA 0.021 4.577 4.556 -0.000 0.000 0.304 58 H C 2.667 178.129 175.328 0.224 0.000 1.064 58 H CA 2.174 58.410 56.048 0.313 0.000 1.316 58 H CB -0.503 29.596 29.762 0.561 0.000 1.386 58 H HN 0.149 nan 8.280 nan 0.000 0.496 59 G N 0.092 108.843 108.800 -0.081 0.000 2.414 59 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 59 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 59 G C 1.690 176.609 174.900 0.033 0.000 1.188 59 G CA 0.772 45.870 45.100 -0.004 0.000 0.783 59 G HN 0.467 nan 8.290 nan 0.000 0.537 60 K N 0.101 120.532 120.400 0.051 0.000 2.217 60 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 60 K C 2.324 178.960 176.600 0.060 0.000 1.051 60 K CA 0.972 57.289 56.287 0.049 0.000 0.952 60 K CB -0.032 32.491 32.500 0.038 0.000 0.736 60 K HN 0.071 nan 8.250 nan 0.000 0.453 61 K N 0.356 120.788 120.400 0.053 0.000 2.103 61 K HA 0.003 4.323 4.320 -0.000 0.000 0.204 61 K C 1.745 178.356 176.600 0.019 0.000 1.052 61 K CA 0.624 56.948 56.287 0.062 0.000 0.945 61 K CB -0.128 32.440 32.500 0.113 0.000 0.722 61 K HN -0.036 nan 8.250 nan 0.000 0.443 62 V N 0.224 120.103 119.914 -0.058 0.000 2.407 62 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 62 V C 2.014 178.156 176.094 0.080 0.000 1.041 62 V CA 1.721 64.009 62.300 -0.020 0.000 1.040 62 V CB -0.269 31.474 31.823 -0.134 0.000 0.671 62 V HN 0.367 nan 8.190 nan 0.000 0.455 63 A N -0.274 122.620 122.820 0.123 0.000 1.883 63 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 63 A C 1.940 179.673 177.584 0.248 0.000 1.186 63 A CA 2.242 54.416 52.037 0.228 0.000 0.624 63 A CB -0.797 18.310 19.000 0.179 0.000 0.822 63 A HN 0.539 nan 8.150 nan 0.000 0.444 64 D N -0.294 120.214 120.400 0.179 0.000 2.265 64 D HA -0.007 4.633 4.640 -0.000 0.000 0.208 64 D C 2.071 178.456 176.300 0.143 0.000 0.977 64 D CA 1.201 55.296 54.000 0.158 0.000 0.871 64 D CB -0.214 40.650 40.800 0.106 0.000 0.925 64 D HN 0.454 nan 8.370 nan 0.000 0.485 65 A N 0.079 122.974 122.820 0.126 0.000 1.826 65 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 65 A C 2.066 179.695 177.584 0.075 0.000 1.212 65 A CA 0.822 52.916 52.037 0.095 0.000 0.605 65 A CB -0.805 18.252 19.000 0.095 0.000 0.861 65 A HN 0.173 nan 8.150 nan 0.000 0.447 66 L N -0.115 121.163 121.223 0.091 0.000 2.275 66 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 66 L C 2.559 179.370 176.870 -0.098 0.000 1.119 66 L CA 1.806 56.651 54.840 0.008 0.000 0.790 66 L CB -0.698 41.365 42.059 0.006 0.000 0.919 66 L HN 0.355 nan 8.230 nan 0.000 0.443 67 T N -0.990 113.639 114.554 0.126 0.000 2.833 67 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 67 T C 1.756 176.489 174.700 0.056 0.000 1.054 67 T CA 1.428 63.614 62.100 0.144 0.000 1.135 67 T CB -0.286 68.840 68.868 0.430 0.000 0.869 67 T HN 0.313 nan 8.240 nan 0.000 0.466 68 N N 1.275 120.048 118.700 0.121 0.000 2.149 68 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 68 N C 1.813 177.501 175.510 0.296 0.000 1.019 68 N CA 1.505 54.689 53.050 0.224 0.000 0.857 68 N CB -0.346 38.243 38.487 0.169 0.000 0.997 68 N HN 0.377 nan 8.380 nan 0.000 0.426 69 A N -0.171 122.728 122.820 0.132 0.000 1.841 69 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 69 A C 2.472 180.112 177.584 0.095 0.000 1.195 69 A CA 1.531 53.618 52.037 0.085 0.000 0.611 69 A CB -1.062 17.972 19.000 0.058 0.000 0.835 69 A HN 0.162 nan 8.150 nan 0.000 0.443 70 V N -0.155 119.763 119.914 0.006 0.000 2.295 70 V HA -0.206 3.913 4.120 -0.000 0.000 0.246 70 V C 2.963 179.004 176.094 -0.089 0.000 1.049 70 V CA 2.056 64.276 62.300 -0.134 0.000 1.024 70 V CB -0.894 30.630 31.823 -0.499 0.000 0.648 70 V HN 0.605 nan 8.190 nan 0.000 0.447 71 A N -2.227 120.542 122.820 -0.084 0.000 2.168 71 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 71 A C 1.692 179.084 177.584 -0.321 0.000 1.152 71 A CA 1.058 52.975 52.037 -0.199 0.000 0.716 71 A CB -0.416 18.494 19.000 -0.149 0.000 0.794 71 A HN 0.703 nan 8.150 nan 0.000 0.465 72 H N -1.386 117.679 119.070 -0.009 0.000 2.567 72 H HA 0.190 4.745 4.556 -0.001 0.000 0.267 72 H C 1.340 176.667 175.328 -0.000 0.000 1.148 72 H CA 0.025 56.072 56.048 -0.001 0.000 1.031 72 H CB 0.426 30.188 29.762 0.000 0.000 1.691 72 H HN 0.182 nan 8.280 nan 0.000 0.588 73 V N 0.618 120.582 119.914 0.082 0.000 2.842 73 V HA -0.277 3.842 4.120 -0.000 0.000 0.267 73 V C 1.565 177.686 176.094 0.045 0.000 1.144 73 V CA 2.083 64.420 62.300 0.061 0.000 1.156 73 V CB -0.066 31.780 31.823 0.039 0.000 0.731 73 V HN 0.486 nan 8.190 nan 0.000 0.509 74 D N -1.400 119.026 120.400 0.044 0.000 2.463 74 D HA -0.007 4.633 4.640 -0.000 0.000 0.237 74 D C 1.340 177.659 176.300 0.031 0.000 1.013 74 D CA 0.504 54.522 54.000 0.031 0.000 0.910 74 D CB 0.160 40.974 40.800 0.023 0.000 1.080 74 D HN 0.384 nan 8.370 nan 0.000 0.498 75 D N 0.328 120.760 120.400 0.054 0.000 2.325 75 D HA 0.086 4.726 4.640 -0.000 0.000 0.225 75 D C 2.020 178.333 176.300 0.022 0.000 1.096 75 D CA -0.075 53.951 54.000 0.043 0.000 0.844 75 D CB 0.154 41.003 40.800 0.081 0.000 0.925 75 D HN -0.041 nan 8.370 nan 0.000 0.513 76 M N 0.921 120.538 119.600 0.029 0.000 2.513 76 M HA -0.232 4.248 4.480 -0.000 0.000 0.256 76 M C -0.766 175.518 176.300 -0.027 0.000 1.061 76 M CA 2.259 57.561 55.300 0.003 0.000 1.065 76 M CB -1.637 30.961 32.600 -0.003 0.000 1.279 76 M HN 0.117 nan 8.290 nan 0.000 0.453 77 P HA -0.046 nan 4.420 nan 0.000 0.220 77 P C 0.389 177.664 177.300 -0.042 0.000 1.152 77 P CA 1.493 64.566 63.100 -0.045 0.000 0.812 77 P CB -0.534 31.137 31.700 -0.048 0.000 0.792 78 N N 0.127 118.806 118.700 -0.035 0.000 2.457 78 N HA 0.032 4.772 4.740 -0.000 0.000 0.180 78 N C 1.810 177.274 175.510 -0.076 0.000 1.050 78 N CA 0.708 53.729 53.050 -0.047 0.000 0.906 78 N CB -0.589 37.877 38.487 -0.034 0.000 0.968 78 N HN 0.049 nan 8.380 nan 0.000 0.445 79 A N 1.135 123.903 122.820 -0.086 0.000 1.859 79 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 79 A C 1.558 179.059 177.584 -0.138 0.000 1.209 79 A CA 1.344 53.286 52.037 -0.159 0.000 0.639 79 A CB -0.677 18.220 19.000 -0.172 0.000 0.835 79 A HN 0.196 nan 8.150 nan 0.000 0.450 80 L N 0.552 121.724 121.223 -0.085 0.000 2.645 80 L HA 0.128 4.468 4.340 -0.000 0.000 0.234 80 L C 2.092 178.934 176.870 -0.048 0.000 1.165 80 L CA 1.040 55.844 54.840 -0.059 0.000 0.944 80 L CB -1.264 40.760 42.059 -0.059 0.000 1.149 80 L HN 0.530 nan 8.230 nan 0.000 0.446 81 S N 1.233 116.899 115.700 -0.057 0.000 2.411 81 S HA -0.426 4.044 4.470 -0.000 0.000 0.293 81 S C 2.184 176.767 174.600 -0.027 0.000 1.146 81 S CA 2.465 60.640 58.200 -0.043 0.000 1.337 81 S CB -0.216 62.961 63.200 -0.038 0.000 1.258 81 S HN 0.575 nan 8.310 nan 0.000 0.453 82 A N 0.200 123.009 122.820 -0.018 0.000 2.024 82 A HA 0.001 4.321 4.320 -0.000 0.000 0.220 82 A C 2.266 179.866 177.584 0.026 0.000 1.164 82 A CA 1.741 53.777 52.037 -0.002 0.000 0.643 82 A CB -0.578 18.423 19.000 0.002 0.000 0.806 82 A HN 0.603 nan 8.150 nan 0.000 0.451 83 L N -1.561 119.693 121.223 0.053 0.000 2.307 83 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 83 L C 2.779 179.783 176.870 0.223 0.000 1.099 83 L CA 0.966 55.895 54.840 0.150 0.000 0.816 83 L CB -0.106 42.036 42.059 0.137 0.000 0.952 83 L HN 0.457 nan 8.230 nan 0.000 0.455 84 S N 0.237 115.972 115.700 0.059 0.000 2.353 84 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 84 S C 1.527 176.137 174.600 0.017 0.000 1.035 84 S CA 2.122 60.333 58.200 0.019 0.000 1.025 84 S CB -0.199 62.981 63.200 -0.034 0.000 0.902 84 S HN 0.451 nan 8.310 nan 0.000 0.440 85 D N 0.744 121.121 120.400 -0.037 0.000 2.182 85 D HA -0.057 4.583 4.640 -0.000 0.000 0.201 85 D C 1.720 177.909 176.300 -0.185 0.000 0.986 85 D CA 0.757 54.664 54.000 -0.156 0.000 0.847 85 D CB -0.277 40.441 40.800 -0.137 0.000 0.942 85 D HN 0.282 nan 8.370 nan 0.000 0.467 86 L N 0.178 121.386 121.223 -0.025 0.000 1.925 86 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 86 L C 1.814 178.693 176.870 0.016 0.000 1.082 86 L CA 1.993 56.843 54.840 0.016 0.000 0.764 86 L CB -0.826 41.276 42.059 0.072 0.000 0.887 86 L HN 0.059 nan 8.230 nan 0.000 0.432 87 H N -0.702 118.428 119.070 0.100 0.000 2.491 87 H HA 0.054 4.610 4.556 -0.000 0.000 0.290 87 H C 2.001 177.368 175.328 0.064 0.000 1.050 87 H CA 1.163 57.320 56.048 0.181 0.000 1.309 87 H CB -0.304 29.718 29.762 0.434 0.000 1.392 87 H HN 0.530 nan 8.280 nan 0.000 0.554 88 A N -0.067 122.803 122.820 0.084 0.000 1.929 88 A HA -0.139 4.180 4.320 -0.000 0.000 0.216 88 A C 1.434 179.184 177.584 0.276 0.000 1.176 88 A CA 1.527 53.413 52.037 -0.252 0.000 0.628 88 A CB -0.079 18.870 19.000 -0.084 0.000 0.816 88 A HN 0.380 nan 8.150 nan 0.000 0.444 89 H N -1.259 117.744 119.070 -0.111 0.000 2.557 89 H HA 0.151 4.707 4.556 -0.000 0.000 0.281 89 H C 1.858 177.134 175.328 -0.087 0.000 0.990 89 H CA 1.259 57.246 56.048 -0.102 0.000 1.278 89 H CB 0.036 29.764 29.762 -0.057 0.000 1.451 89 H HN 0.623 nan 8.280 nan 0.000 0.516 90 K N 1.167 121.623 120.400 0.093 0.000 1.997 90 K HA 0.028 4.348 4.320 -0.000 0.000 0.212 90 K C 1.582 178.173 176.600 -0.016 0.000 1.033 90 K CA 0.970 57.264 56.287 0.011 0.000 0.950 90 K CB -0.201 32.293 32.500 -0.010 0.000 0.751 90 K HN 0.121 nan 8.250 nan 0.000 0.444 91 L N 0.518 121.723 121.223 -0.030 0.000 2.418 91 L HA 0.185 4.524 4.340 -0.000 0.000 0.218 91 L C 0.120 177.025 176.870 0.058 0.000 1.125 91 L CA 0.001 54.839 54.840 -0.004 0.000 0.835 91 L CB -0.570 41.451 42.059 -0.064 0.000 0.953 91 L HN 0.169 nan 8.230 nan 0.000 0.454 92 R N 0.600 121.099 120.500 -0.001 0.000 2.544 92 R HA -0.143 4.197 4.340 -0.000 0.000 0.227 92 R C -0.592 175.813 176.300 0.176 0.000 0.776 92 R CA 0.147 56.170 56.100 -0.128 0.000 0.538 92 R CB -2.279 27.899 30.300 -0.203 0.000 1.265 92 R HN 0.045 nan 8.270 nan 0.000 0.528 93 V N 2.237 122.366 119.914 0.358 0.000 2.479 93 V HA -0.020 4.100 4.120 -0.000 0.000 0.281 93 V C 1.137 177.496 176.094 0.443 0.000 1.031 93 V CA -0.198 62.269 62.300 0.278 0.000 1.038 93 V CB 0.875 32.573 31.823 -0.209 0.000 0.981 93 V HN 0.500 nan 8.190 nan 0.000 0.478 94 D N 8.822 129.484 120.400 0.437 0.000 2.472 94 D HA 0.018 4.658 4.640 -0.000 0.000 0.237 94 D C -1.120 175.332 176.300 0.254 0.000 1.141 94 D CA -1.318 52.902 54.000 0.367 0.000 0.875 94 D CB 1.732 42.705 40.800 0.289 0.000 1.192 94 D HN 0.293 nan 8.370 nan 0.000 0.450 95 P HA -0.190 nan 4.420 nan 0.000 0.218 95 P C 1.575 179.004 177.300 0.215 0.000 1.146 95 P CA 0.531 63.745 63.100 0.190 0.000 0.820 95 P CB 0.327 31.945 31.700 -0.138 0.000 0.778 96 V N 0.173 120.156 119.914 0.116 0.000 2.667 96 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 96 V C 1.885 177.972 176.094 -0.012 0.000 1.065 96 V CA 1.859 64.183 62.300 0.041 0.000 1.083 96 V CB -1.319 30.524 31.823 0.034 0.000 0.692 96 V HN 0.121 nan 8.190 nan 0.000 0.468 97 N N -0.811 117.859 118.700 -0.050 0.000 2.409 97 N HA -0.015 4.724 4.740 -0.000 0.000 0.179 97 N C 1.532 176.904 175.510 -0.231 0.000 1.032 97 N CA 0.840 53.779 53.050 -0.184 0.000 0.898 97 N CB -0.189 38.094 38.487 -0.340 0.000 0.971 97 N HN 0.439 nan 8.380 nan 0.000 0.441 98 F N 2.190 122.052 119.950 -0.147 0.000 2.043 98 F HA -0.302 4.226 4.527 0.001 0.000 0.297 98 F C 2.487 178.207 175.800 -0.132 0.000 1.118 98 F CA 1.325 59.235 58.000 -0.150 0.000 1.202 98 F CB -0.390 38.498 39.000 -0.188 0.000 0.965 98 F HN 0.035 nan 8.300 nan 0.000 0.482 99 K N 0.749 121.172 120.400 0.039 0.000 2.286 99 K HA -0.200 4.120 4.320 -0.000 0.000 0.203 99 K C 1.745 178.279 176.600 -0.110 0.000 1.045 99 K CA 1.461 57.730 56.287 -0.031 0.000 0.935 99 K CB -0.370 32.095 32.500 -0.057 0.000 0.737 99 K HN 0.403 nan 8.250 nan 0.000 0.460 100 L N 0.521 121.642 121.223 -0.170 0.000 2.221 100 L HA -0.039 4.301 4.340 -0.000 0.000 0.202 100 L C 2.470 179.235 176.870 -0.175 0.000 1.074 100 L CA 0.289 54.909 54.840 -0.366 0.000 0.795 100 L CB -0.439 41.309 42.059 -0.519 0.000 0.960 100 L HN 0.288 nan 8.230 nan 0.000 0.458 101 L N -0.698 120.454 121.223 -0.118 0.000 2.072 101 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 101 L C 2.444 179.325 176.870 0.018 0.000 1.079 101 L CA 1.472 56.281 54.840 -0.052 0.000 0.752 101 L CB -0.575 41.428 42.059 -0.093 0.000 0.906 101 L HN 0.125 nan 8.230 nan 0.000 0.436 102 S N -0.673 115.038 115.700 0.019 0.000 2.392 102 S HA -0.278 4.191 4.470 -0.000 0.000 0.232 102 S C 2.002 176.678 174.600 0.126 0.000 1.041 102 S CA 1.559 59.796 58.200 0.063 0.000 1.026 102 S CB -0.528 62.700 63.200 0.047 0.000 0.845 102 S HN 0.686 nan 8.310 nan 0.000 0.465 103 H N -0.048 119.058 119.070 0.060 0.000 2.357 103 H HA -0.072 4.484 4.556 -0.000 0.000 0.301 103 H C 1.923 177.329 175.328 0.131 0.000 1.082 103 H CA 1.830 57.941 56.048 0.107 0.000 1.342 103 H CB -0.470 29.358 29.762 0.109 0.000 1.389 103 H HN 0.526 nan 8.280 nan 0.000 0.511 104 C N 0.595 119.736 119.300 -0.265 0.000 2.539 104 C HA 0.114 4.574 4.460 -0.000 0.000 0.268 104 C C 2.894 177.810 174.990 -0.123 0.000 1.395 104 C CA -0.241 58.636 59.018 -0.235 0.000 1.757 104 C CB -1.188 26.532 27.740 -0.033 0.000 1.851 104 C HN 0.440 nan 8.230 nan 0.000 0.545 105 L N 0.131 121.335 121.223 -0.031 0.000 2.044 105 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 105 L C 2.535 179.412 176.870 0.011 0.000 1.075 105 L CA 1.106 55.972 54.840 0.043 0.000 0.747 105 L CB -0.445 41.695 42.059 0.135 0.000 0.903 105 L HN 0.181 nan 8.230 nan 0.000 0.435 106 L N -0.375 120.847 121.223 -0.003 0.000 1.934 106 L HA -0.236 4.104 4.340 -0.000 0.000 0.227 106 L C 2.663 179.384 176.870 -0.249 0.000 1.084 106 L CA 2.566 57.413 54.840 0.011 0.000 0.790 106 L CB -1.169 40.932 42.059 0.069 0.000 0.896 106 L HN 0.293 nan 8.230 nan 0.000 0.437 107 V N -3.109 116.643 119.914 -0.271 0.000 2.332 107 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 107 V C 2.207 178.083 176.094 -0.364 0.000 1.055 107 V CA 2.329 64.424 62.300 -0.343 0.000 1.038 107 V CB -2.014 29.611 31.823 -0.330 0.000 0.651 107 V HN 0.614 nan 8.190 nan 0.000 0.450 108 T N -0.081 114.274 114.554 -0.332 0.000 2.896 108 T HA 0.052 4.402 4.350 -0.000 0.000 0.263 108 T C 1.932 176.336 174.700 -0.492 0.000 1.050 108 T CA 1.104 62.955 62.100 -0.415 0.000 1.140 108 T CB -0.327 68.386 68.868 -0.258 0.000 0.877 108 T HN 0.239 nan 8.240 nan 0.000 0.457 109 L N 2.181 123.220 121.223 -0.306 0.000 1.943 109 L HA -0.038 4.302 4.340 -0.000 0.000 0.215 109 L C 3.004 179.585 176.870 -0.482 0.000 1.074 109 L CA 2.205 56.925 54.840 -0.201 0.000 0.759 109 L CB -1.825 40.236 42.059 0.004 0.000 0.888 109 L HN 0.333 nan 8.230 nan 0.000 0.433 110 A N -0.460 121.918 122.820 -0.736 0.000 1.935 110 A HA -0.324 3.996 4.320 -0.000 0.000 0.224 110 A C 2.044 179.159 177.584 -0.782 0.000 1.324 110 A CA 2.987 54.340 52.037 -1.140 0.000 0.686 110 A CB -1.145 17.464 19.000 -0.652 0.000 0.837 110 A HN 0.569 nan 8.150 nan 0.000 0.481 111 A N -3.183 119.305 122.820 -0.555 0.000 2.379 111 A HA 0.372 4.692 4.320 -0.000 0.000 0.236 111 A C 1.009 178.225 177.584 -0.612 0.000 1.272 111 A CA 0.555 52.304 52.037 -0.480 0.000 0.886 111 A CB -0.195 18.553 19.000 -0.420 0.000 0.962 111 A HN 0.638 nan 8.150 nan 0.000 0.504 112 H N -1.768 117.098 119.070 -0.340 0.000 3.726 112 H HA 0.314 4.870 4.556 -0.000 0.000 0.262 112 H C -0.784 174.424 175.328 -0.200 0.000 1.181 112 H CA -0.035 55.813 56.048 -0.334 0.000 1.143 112 H CB 0.389 29.828 29.762 -0.537 0.000 1.627 112 H HN 0.282 nan 8.280 nan 0.000 0.750 113 L N 2.117 123.277 121.223 -0.106 0.000 2.489 113 L HA 0.266 4.606 4.340 -0.000 0.000 0.257 113 L C -1.912 174.968 176.870 0.017 0.000 1.215 113 L CA -1.309 53.530 54.840 -0.002 0.000 0.915 113 L CB 2.615 44.685 42.059 0.018 0.000 1.146 113 L HN -0.180 nan 8.230 nan 0.000 0.494 114 P HA -0.162 nan 4.420 nan 0.000 0.217 114 P C 1.104 178.435 177.300 0.051 0.000 1.148 114 P CA 1.295 64.407 63.100 0.019 0.000 0.828 114 P CB 0.525 32.230 31.700 0.009 0.000 0.783 115 A N -1.274 121.583 122.820 0.061 0.000 1.993 115 A HA 0.038 4.358 4.320 -0.000 0.000 0.202 115 A C 2.097 179.734 177.584 0.088 0.000 1.461 115 A CA 0.224 52.300 52.037 0.065 0.000 0.824 115 A CB -0.547 18.477 19.000 0.040 0.000 1.024 115 A HN -0.107 nan 8.150 nan 0.000 0.507 116 E N -0.010 120.254 120.200 0.106 0.000 2.049 116 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 116 E C 0.297 177.011 176.600 0.190 0.000 1.007 116 E CA 0.880 57.354 56.400 0.123 0.000 0.809 116 E CB -0.506 29.271 29.700 0.128 0.000 0.749 116 E HN 0.467 nan 8.360 nan 0.000 0.450 117 F N 2.493 122.455 119.950 0.020 0.000 2.626 117 F HA 0.002 4.529 4.527 0.000 0.000 0.374 117 F C 0.644 176.476 175.800 0.054 0.000 1.184 117 F CA 0.325 58.341 58.000 0.026 0.000 1.339 117 F CB -0.508 38.484 39.000 -0.012 0.000 1.730 117 F HN -0.296 nan 8.300 nan 0.000 0.650 118 T N 3.318 117.808 114.554 -0.107 0.000 2.898 118 T HA 0.102 4.452 4.350 -0.000 0.000 0.301 118 T C -1.352 173.241 174.700 -0.178 0.000 1.049 118 T CA -1.177 60.876 62.100 -0.079 0.000 1.095 118 T CB 1.227 70.061 68.868 -0.055 0.000 0.976 118 T HN 0.141 nan 8.240 nan 0.000 0.539 119 P HA 0.167 nan 4.420 nan 0.000 0.231 119 P C 0.991 178.220 177.300 -0.117 0.000 1.168 119 P CA 0.261 63.303 63.100 -0.097 0.000 0.779 119 P CB 0.020 31.699 31.700 -0.035 0.000 0.844 120 A N 0.291 123.058 122.820 -0.088 0.000 1.841 120 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 120 A C 2.364 179.894 177.584 -0.090 0.000 1.199 120 A CA 2.084 54.080 52.037 -0.068 0.000 0.621 120 A CB -1.707 17.267 19.000 -0.043 0.000 0.835 120 A HN 0.032 nan 8.150 nan 0.000 0.445 121 V N -0.138 119.703 119.914 -0.122 0.000 2.295 121 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 121 V C 2.494 178.435 176.094 -0.254 0.000 1.049 121 V CA 2.474 64.674 62.300 -0.167 0.000 1.024 121 V CB -1.045 30.687 31.823 -0.152 0.000 0.648 121 V HN 0.875 nan 8.190 nan 0.000 0.447 122 H N 0.019 118.719 119.070 -0.616 0.000 2.387 122 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 122 H C 2.140 177.322 175.328 -0.245 0.000 1.099 122 H CA 1.407 57.001 56.048 -0.757 0.000 1.315 122 H CB 0.090 29.457 29.762 -0.659 0.000 1.380 122 H HN 0.439 nan 8.280 nan 0.000 0.513 123 A N -0.375 122.420 122.820 -0.042 0.000 2.014 123 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 123 A C 2.526 180.122 177.584 0.020 0.000 1.163 123 A CA 1.217 53.229 52.037 -0.042 0.000 0.652 123 A CB -0.572 18.380 19.000 -0.079 0.000 0.808 123 A HN 0.454 nan 8.150 nan 0.000 0.449 124 S N -0.592 115.116 115.700 0.013 0.000 2.383 124 S HA -0.018 4.451 4.470 -0.000 0.000 0.227 124 S C 1.799 176.454 174.600 0.092 0.000 1.026 124 S CA 0.816 59.033 58.200 0.029 0.000 0.981 124 S CB -0.267 62.931 63.200 -0.003 0.000 0.818 124 S HN 0.433 nan 8.310 nan 0.000 0.472 125 L N 1.316 122.613 121.223 0.122 0.000 1.984 125 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 125 L C 2.386 179.419 176.870 0.273 0.000 1.111 125 L CA 2.260 57.226 54.840 0.211 0.000 0.770 125 L CB -1.665 40.470 42.059 0.128 0.000 0.900 125 L HN 0.374 nan 8.230 nan 0.000 0.441 126 D N -0.083 120.478 120.400 0.269 0.000 2.218 126 D HA -0.280 4.360 4.640 -0.000 0.000 0.194 126 D C 2.034 178.431 176.300 0.161 0.000 1.007 126 D CA 1.772 55.910 54.000 0.231 0.000 0.879 126 D CB 0.099 41.045 40.800 0.244 0.000 0.918 126 D HN 0.133 nan 8.370 nan 0.000 0.449 127 K N -0.865 119.618 120.400 0.139 0.000 2.032 127 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 127 K C 2.248 178.925 176.600 0.129 0.000 1.048 127 K CA 1.739 58.088 56.287 0.104 0.000 0.927 127 K CB -0.461 32.100 32.500 0.102 0.000 0.712 127 K HN 0.485 nan 8.250 nan 0.000 0.441 128 F N 0.029 119.982 119.950 0.005 0.000 2.270 128 F HA -0.027 4.499 4.527 -0.001 0.000 0.295 128 F C 1.824 177.611 175.800 -0.021 0.000 1.087 128 F CA 0.210 58.196 58.000 -0.023 0.000 1.365 128 F CB -0.194 38.777 39.000 -0.048 0.000 1.056 128 F HN -0.141 nan 8.300 nan 0.000 0.506 129 L N 1.460 122.549 121.223 -0.224 0.000 2.275 129 L HA 0.072 4.412 4.340 -0.000 0.000 0.215 129 L C 2.237 178.971 176.870 -0.226 0.000 1.119 129 L CA 1.840 56.446 54.840 -0.389 0.000 0.790 129 L CB -1.455 40.530 42.059 -0.123 0.000 0.919 129 L HN 0.407 nan 8.230 nan 0.000 0.443 130 A N -1.561 121.187 122.820 -0.120 0.000 1.970 130 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 130 A C 2.377 179.880 177.584 -0.134 0.000 1.170 130 A CA 1.321 53.301 52.037 -0.095 0.000 0.645 130 A CB -0.293 18.677 19.000 -0.050 0.000 0.816 130 A HN 0.467 nan 8.150 nan 0.000 0.447 131 S N -0.536 115.080 115.700 -0.140 0.000 2.377 131 S HA -0.057 4.413 4.470 -0.000 0.000 0.223 131 S C 1.901 176.387 174.600 -0.190 0.000 1.030 131 S CA 1.067 59.188 58.200 -0.133 0.000 0.970 131 S CB -0.319 62.831 63.200 -0.083 0.000 0.830 131 S HN 0.295 nan 8.310 nan 0.000 0.473 132 V N 2.766 122.513 119.914 -0.277 0.000 2.220 132 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 132 V C 2.549 178.477 176.094 -0.277 0.000 1.049 132 V CA 2.264 64.335 62.300 -0.381 0.000 1.003 132 V CB -1.011 30.400 31.823 -0.687 0.000 0.634 132 V HN 0.673 nan 8.190 nan 0.000 0.444 133 S N -0.924 114.626 115.700 -0.250 0.000 2.507 133 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 133 S C 1.639 176.060 174.600 -0.298 0.000 0.988 133 S CA 1.429 59.497 58.200 -0.219 0.000 0.944 133 S CB -0.492 62.637 63.200 -0.119 0.000 0.762 133 S HN 0.699 nan 8.310 nan 0.000 0.526 134 T N 1.804 116.202 114.554 -0.260 0.000 2.901 134 T HA 0.093 4.443 4.350 -0.000 0.000 0.252 134 T C 1.924 176.485 174.700 -0.231 0.000 1.035 134 T CA 0.693 62.651 62.100 -0.238 0.000 1.142 134 T CB -0.654 68.119 68.868 -0.158 0.000 0.869 134 T HN 0.227 nan 8.240 nan 0.000 0.442 135 V N 2.278 122.072 119.914 -0.200 0.000 2.233 135 V HA -0.217 3.903 4.120 -0.000 0.000 0.252 135 V C 2.613 178.599 176.094 -0.180 0.000 1.063 135 V CA 1.746 63.946 62.300 -0.166 0.000 1.032 135 V CB -0.750 30.991 31.823 -0.137 0.000 0.645 135 V HN 0.442 nan 8.190 nan 0.000 0.446 136 L N -0.642 120.440 121.223 -0.234 0.000 2.083 136 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 136 L C 2.347 178.976 176.870 -0.401 0.000 1.083 136 L CA 2.235 56.901 54.840 -0.290 0.000 0.752 136 L CB -1.019 40.833 42.059 -0.345 0.000 0.899 136 L HN 0.417 nan 8.230 nan 0.000 0.433 137 T N -1.075 113.156 114.554 -0.538 0.000 3.081 137 T HA -0.003 4.347 4.350 -0.000 0.000 0.250 137 T C 1.928 176.458 174.700 -0.283 0.000 1.100 137 T CA 0.632 62.328 62.100 -0.674 0.000 1.038 137 T CB 0.200 68.637 68.868 -0.720 0.000 0.962 137 T HN 0.359 nan 8.240 nan 0.000 0.516 138 S N 2.592 118.181 115.700 -0.184 0.000 2.370 138 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 138 S C 1.515 176.113 174.600 -0.004 0.000 1.033 138 S CA 1.003 59.151 58.200 -0.086 0.000 1.011 138 S CB -0.265 62.888 63.200 -0.079 0.000 0.852 138 S HN 0.575 nan 8.310 nan 0.000 0.457 139 K N 0.391 120.819 120.400 0.048 0.000 2.520 139 K HA 0.256 4.576 4.320 -0.000 0.000 0.205 139 K C 0.598 177.294 176.600 0.160 0.000 1.035 139 K CA -0.148 56.182 56.287 0.072 0.000 1.188 139 K CB -0.235 32.256 32.500 -0.014 0.000 0.894 139 K HN 0.385 nan 8.250 nan 0.000 0.497 140 Y N 2.034 122.343 120.300 0.015 0.000 2.081 140 Y HA -0.310 4.240 4.550 -0.001 0.000 0.280 140 Y C 1.305 177.248 175.900 0.072 0.000 1.163 140 Y CA 0.990 59.124 58.100 0.057 0.000 1.135 140 Y CB 0.134 38.604 38.460 0.018 0.000 0.970 140 Y HN 0.216 nan 8.280 nan 0.000 0.498 141 R N 0.000 120.598 120.500 0.163 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.157 56.100 0.096 0.000 0.921 141 R CB 0.000 30.347 30.300 0.079 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535