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 1qsh_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.300 62.300 0.001 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 4.878 126.116 121.223 0.024 0.000 2.361 2 L HA 0.646 4.985 4.340 -0.001 0.000 0.278 2 L C 1.117 178.000 176.870 0.023 0.000 1.113 2 L CA 1.138 56.001 54.840 0.038 0.000 0.849 2 L CB 0.928 43.027 42.059 0.067 0.000 1.155 2 L HN 1.171 nan 8.230 nan 0.000 0.452 3 S N 4.810 120.520 115.700 0.017 0.000 2.624 3 S HA 0.411 4.881 4.470 -0.001 0.000 0.263 3 S C -1.780 172.824 174.600 0.006 0.000 1.287 3 S CA -0.987 57.218 58.200 0.008 0.000 0.990 3 S CB 0.572 63.775 63.200 0.004 0.000 0.950 3 S HN 0.505 nan 8.310 nan 0.000 0.561 4 P HA -0.035 nan 4.420 nan 0.000 0.215 4 P C 1.575 178.872 177.300 -0.004 0.000 1.153 4 P CA 1.924 65.024 63.100 -0.001 0.000 0.853 4 P CB -0.270 31.429 31.700 -0.001 0.000 0.788 5 A N -0.158 122.660 122.820 -0.004 0.000 1.902 5 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 5 A C 2.043 179.623 177.584 -0.007 0.000 1.181 5 A CA 1.973 54.007 52.037 -0.006 0.000 0.623 5 A CB -1.422 17.574 19.000 -0.006 0.000 0.818 5 A HN 0.094 nan 8.150 nan 0.000 0.443 6 D N 0.005 120.404 120.400 -0.001 0.000 2.104 6 D HA -0.154 4.486 4.640 -0.001 0.000 0.194 6 D C 1.905 178.194 176.300 -0.017 0.000 0.994 6 D CA 1.551 55.553 54.000 0.003 0.000 0.830 6 D CB -0.304 40.512 40.800 0.026 0.000 0.959 6 D HN 0.506 nan 8.370 nan 0.000 0.452 7 K N 0.134 120.524 120.400 -0.017 0.000 2.063 7 K HA -0.107 4.213 4.320 -0.001 0.000 0.208 7 K C 2.229 178.797 176.600 -0.054 0.000 1.048 7 K CA 1.343 57.605 56.287 -0.042 0.000 0.928 7 K CB -0.254 32.233 32.500 -0.022 0.000 0.713 7 K HN 0.057 nan 8.250 nan 0.000 0.442 8 T N 1.365 115.900 114.554 -0.031 0.000 2.746 8 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 8 T C 1.577 176.264 174.700 -0.023 0.000 1.039 8 T CA 1.300 63.386 62.100 -0.024 0.000 1.142 8 T CB -0.245 68.615 68.868 -0.013 0.000 0.866 8 T HN 0.204 nan 8.240 nan 0.000 0.444 9 N N 0.999 119.686 118.700 -0.022 0.000 2.084 9 N HA -0.069 4.670 4.740 -0.001 0.000 0.190 9 N C 2.003 177.502 175.510 -0.019 0.000 1.030 9 N CA 0.848 53.891 53.050 -0.012 0.000 0.849 9 N CB -0.859 37.623 38.487 -0.008 0.000 1.012 9 N HN 0.196 nan 8.380 nan 0.000 0.423 10 V N 1.519 121.388 119.914 -0.075 0.000 2.343 10 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 10 V C 2.129 178.156 176.094 -0.111 0.000 1.051 10 V CA 1.541 63.738 62.300 -0.171 0.000 1.036 10 V CB -0.394 31.158 31.823 -0.453 0.000 0.654 10 V HN 0.312 nan 8.190 nan 0.000 0.451 11 K N 0.147 120.494 120.400 -0.087 0.000 2.097 11 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 11 K C 2.299 178.922 176.600 0.038 0.000 1.050 11 K CA 1.336 57.608 56.287 -0.025 0.000 0.938 11 K CB -0.384 32.093 32.500 -0.037 0.000 0.718 11 K HN 0.480 nan 8.250 nan 0.000 0.442 12 A N 1.468 124.304 122.820 0.027 0.000 1.873 12 A HA -0.096 4.224 4.320 -0.001 0.000 0.215 12 A C 2.378 180.004 177.584 0.070 0.000 1.186 12 A CA 1.823 53.884 52.037 0.040 0.000 0.616 12 A CB -0.782 18.234 19.000 0.027 0.000 0.823 12 A HN 0.312 nan 8.150 nan 0.000 0.442 13 A N -1.687 121.190 122.820 0.095 0.000 1.873 13 A HA -0.175 4.144 4.320 -0.001 0.000 0.215 13 A C 2.159 179.846 177.584 0.172 0.000 1.186 13 A CA 1.320 53.443 52.037 0.142 0.000 0.616 13 A CB -0.885 18.225 19.000 0.184 0.000 0.823 13 A HN 0.817 nan 8.150 nan 0.000 0.442 14 W N 0.695 121.987 121.300 -0.013 0.000 2.402 14 W HA -0.104 4.556 4.660 -0.001 0.000 0.286 14 W C 2.100 178.616 176.519 -0.004 0.000 1.221 14 W CA 1.323 58.662 57.345 -0.009 0.000 1.257 14 W CB -0.303 29.117 29.460 -0.066 0.000 1.120 14 W HN 0.409 nan 8.180 nan 0.000 0.551 15 G N 0.838 109.697 108.800 0.098 0.000 2.418 15 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.217 15 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.217 15 G C 1.411 176.284 174.900 -0.045 0.000 1.158 15 G CA 1.393 46.503 45.100 0.017 0.000 0.771 15 G HN 0.169 nan 8.290 nan 0.000 0.545 16 K N 0.428 120.817 120.400 -0.019 0.000 2.147 16 K HA 0.026 4.345 4.320 -0.001 0.000 0.205 16 K C 2.404 178.970 176.600 -0.057 0.000 1.049 16 K CA 1.085 57.365 56.287 -0.012 0.000 0.936 16 K CB -0.571 31.949 32.500 0.034 0.000 0.722 16 K HN 0.159 nan 8.250 nan 0.000 0.446 17 V N 0.344 120.156 119.914 -0.169 0.000 2.343 17 V HA -0.123 3.997 4.120 -0.001 0.000 0.247 17 V C 1.835 177.707 176.094 -0.371 0.000 1.051 17 V CA 1.586 63.694 62.300 -0.320 0.000 1.036 17 V CB -1.400 30.012 31.823 -0.685 0.000 0.654 17 V HN 0.721 nan 8.190 nan 0.000 0.451 18 G N 0.426 109.002 108.800 -0.373 0.000 2.698 18 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.337 18 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.337 18 G C 1.244 175.938 174.900 -0.344 0.000 1.286 18 G CA 1.115 46.044 45.100 -0.285 0.000 1.000 18 G HN 1.135 nan 8.290 nan 0.000 0.547 19 A N -1.284 121.330 122.820 -0.344 0.000 2.178 19 A HA 0.054 4.373 4.320 -0.001 0.000 0.218 19 A C 1.802 179.063 177.584 -0.538 0.000 1.157 19 A CA 2.065 53.864 52.037 -0.397 0.000 0.689 19 A CB -0.482 18.286 19.000 -0.387 0.000 0.787 19 A HN 0.713 nan 8.150 nan 0.000 0.465 20 H N -1.022 117.750 119.070 -0.497 0.000 2.539 20 H HA 0.298 4.853 4.556 -0.001 0.000 0.269 20 H C 2.262 177.071 175.328 -0.866 0.000 0.980 20 H CA 0.553 56.147 56.048 -0.756 0.000 1.152 20 H CB -0.142 28.847 29.762 -1.288 0.000 1.407 20 H HN 0.550 nan 8.280 nan 0.000 0.564 21 A N 1.054 123.547 122.820 -0.544 0.000 1.884 21 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 21 A C 2.776 180.260 177.584 -0.167 0.000 1.197 21 A CA 1.964 53.760 52.037 -0.402 0.000 0.637 21 A CB -1.209 17.625 19.000 -0.277 0.000 0.827 21 A HN 0.467 nan 8.150 nan 0.000 0.450 22 G N -0.787 107.936 108.800 -0.129 0.000 2.440 22 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 22 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 22 G C 1.514 176.394 174.900 -0.034 0.000 1.154 22 G CA 1.188 46.260 45.100 -0.047 0.000 0.767 22 G HN 0.731 nan 8.290 nan 0.000 0.552 23 E N -0.443 119.706 120.200 -0.086 0.000 2.106 23 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 23 E C 2.070 178.746 176.600 0.127 0.000 0.984 23 E CA 0.573 56.972 56.400 -0.001 0.000 0.806 23 E CB -0.344 29.355 29.700 -0.002 0.000 0.750 23 E HN 0.723 nan 8.360 nan 0.000 0.458 24 Y N -0.012 120.219 120.300 -0.115 0.000 2.242 24 Y HA -0.095 4.454 4.550 -0.001 0.000 0.291 24 Y C 2.585 178.467 175.900 -0.030 0.000 1.137 24 Y CA 0.177 58.200 58.100 -0.129 0.000 1.181 24 Y CB -0.234 38.114 38.460 -0.186 0.000 0.989 24 Y HN 0.235 nan 8.280 nan 0.000 0.527 25 G N 0.304 109.201 108.800 0.161 0.000 2.446 25 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.217 25 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.217 25 G C 1.853 176.791 174.900 0.063 0.000 1.168 25 G CA 1.044 46.211 45.100 0.111 0.000 0.771 25 G HN 0.443 nan 8.290 nan 0.000 0.551 26 A N 0.578 123.436 122.820 0.064 0.000 1.933 26 A HA -0.045 4.275 4.320 -0.001 0.000 0.218 26 A C 2.176 179.791 177.584 0.052 0.000 1.175 26 A CA 2.065 54.135 52.037 0.056 0.000 0.628 26 A CB -0.439 18.592 19.000 0.051 0.000 0.814 26 A HN 0.517 nan 8.150 nan 0.000 0.444 27 E N -0.167 120.078 120.200 0.074 0.000 2.106 27 E HA -0.065 4.285 4.350 -0.001 0.000 0.192 27 E C 2.099 178.705 176.600 0.009 0.000 0.984 27 E CA 0.889 57.329 56.400 0.066 0.000 0.806 27 E CB -0.249 29.505 29.700 0.091 0.000 0.750 27 E HN 0.518 nan 8.360 nan 0.000 0.458 28 A N 1.123 123.946 122.820 0.005 0.000 1.933 28 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 28 A C 2.181 179.697 177.584 -0.113 0.000 1.175 28 A CA 1.123 53.140 52.037 -0.033 0.000 0.628 28 A CB -0.616 18.388 19.000 0.007 0.000 0.814 28 A HN 0.301 nan 8.150 nan 0.000 0.444 29 L N -0.915 120.212 121.223 -0.160 0.000 2.017 29 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 29 L C 2.630 179.148 176.870 -0.587 0.000 1.073 29 L CA 1.872 56.436 54.840 -0.459 0.000 0.745 29 L CB -0.595 41.236 42.059 -0.381 0.000 0.894 29 L HN 0.587 nan 8.230 nan 0.000 0.432 30 E N 0.500 120.587 120.200 -0.188 0.000 2.097 30 E HA -0.265 4.084 4.350 -0.001 0.000 0.196 30 E C 2.347 178.934 176.600 -0.022 0.000 1.000 30 E CA 1.363 57.770 56.400 0.013 0.000 0.804 30 E CB 0.077 29.850 29.700 0.122 0.000 0.740 30 E HN 0.337 nan 8.360 nan 0.000 0.454 31 R N -0.133 120.329 120.500 -0.063 0.000 2.081 31 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 31 R C 2.558 178.833 176.300 -0.042 0.000 1.131 31 R CA 1.705 57.775 56.100 -0.050 0.000 0.960 31 R CB -0.332 29.936 30.300 -0.054 0.000 0.856 31 R HN 0.350 nan 8.270 nan 0.000 0.436 32 M N 0.094 119.649 119.600 -0.075 0.000 2.067 32 M HA -0.179 4.300 4.480 -0.001 0.000 0.260 32 M C 1.438 177.799 176.300 0.102 0.000 1.069 32 M CA 1.830 57.154 55.300 0.040 0.000 1.117 32 M CB -0.086 32.440 32.600 -0.125 0.000 1.334 32 M HN 0.012 nan 8.290 nan 0.000 0.407 33 F N 0.783 120.785 119.950 0.087 0.000 2.161 33 F HA -0.213 4.315 4.527 0.001 0.000 0.300 33 F C 2.170 177.992 175.800 0.036 0.000 1.089 33 F CA 1.235 59.273 58.000 0.064 0.000 1.282 33 F CB -1.271 37.741 39.000 0.019 0.000 1.010 33 F HN 0.197 nan 8.300 nan 0.000 0.485 34 L N -1.414 119.906 121.223 0.162 0.000 2.068 34 L HA -0.145 4.194 4.340 -0.001 0.000 0.204 34 L C 2.417 179.250 176.870 -0.062 0.000 1.076 34 L CA 1.266 56.135 54.840 0.049 0.000 0.753 34 L CB -0.767 41.300 42.059 0.013 0.000 0.910 34 L HN 0.036 nan 8.230 nan 0.000 0.439 35 S N -0.871 114.711 115.700 -0.196 0.000 2.395 35 S HA 0.028 4.497 4.470 -0.001 0.000 0.225 35 S C 0.477 174.638 174.600 -0.731 0.000 1.027 35 S CA 0.839 58.699 58.200 -0.566 0.000 0.965 35 S CB 0.020 62.673 63.200 -0.910 0.000 0.812 35 S HN 0.204 nan 8.310 nan 0.000 0.482 36 F N 0.841 120.850 119.950 0.099 0.000 2.550 36 F HA 0.377 4.903 4.527 -0.002 0.000 0.348 36 F C -2.270 173.618 175.800 0.147 0.000 1.219 36 F CA -2.120 55.945 58.000 0.108 0.000 1.203 36 F CB 1.380 40.442 39.000 0.104 0.000 1.436 36 F HN -0.039 nan 8.300 nan 0.000 0.541 37 P HA -0.173 nan 4.420 nan 0.000 0.221 37 P C 1.815 179.234 177.300 0.199 0.000 1.145 37 P CA 1.532 64.746 63.100 0.189 0.000 0.795 37 P CB -0.133 31.634 31.700 0.112 0.000 0.775 38 T N -3.745 110.936 114.554 0.212 0.000 3.007 38 T HA -0.131 4.218 4.350 -0.001 0.000 0.270 38 T C 1.623 176.463 174.700 0.234 0.000 1.107 38 T CA 1.765 63.969 62.100 0.174 0.000 1.118 38 T CB -1.707 67.251 68.868 0.150 0.000 0.889 38 T HN 0.231 nan 8.240 nan 0.000 0.506 39 T N -0.348 114.417 114.554 0.351 0.000 3.051 39 T HA 0.090 4.440 4.350 -0.001 0.000 0.269 39 T C 1.732 176.775 174.700 0.572 0.000 1.127 39 T CA 0.476 62.877 62.100 0.501 0.000 1.107 39 T CB -0.444 68.709 68.868 0.475 0.000 0.898 39 T HN 0.448 nan 8.240 nan 0.000 0.517 40 K N 1.323 121.937 120.400 0.357 0.000 2.283 40 K HA -0.056 4.264 4.320 -0.001 0.000 0.202 40 K C 2.619 179.289 176.600 0.116 0.000 1.048 40 K CA 1.497 57.886 56.287 0.171 0.000 0.948 40 K CB -0.446 32.060 32.500 0.009 0.000 0.742 40 K HN 0.685 nan 8.250 nan 0.000 0.458 41 T N -1.461 113.112 114.554 0.031 0.000 2.897 41 T HA -0.186 4.163 4.350 -0.001 0.000 0.271 41 T C 1.559 176.070 174.700 -0.316 0.000 1.084 41 T CA 1.053 63.041 62.100 -0.186 0.000 1.123 41 T CB -0.362 68.323 68.868 -0.306 0.000 0.865 41 T HN 0.192 nan 8.240 nan 0.000 0.496 42 Y N 0.087 120.383 120.300 -0.006 0.000 2.523 42 Y HA 0.383 4.933 4.550 0.000 0.000 0.279 42 Y C 0.722 176.311 175.900 -0.520 0.000 1.139 42 Y CA -0.607 57.334 58.100 -0.265 0.000 1.296 42 Y CB -0.024 38.209 38.460 -0.378 0.000 1.045 42 Y HN 0.261 nan 8.280 nan 0.000 0.538 43 F N 0.379 120.319 119.950 -0.016 0.000 2.928 43 F HA 0.337 4.864 4.527 -0.001 0.000 0.337 43 F C -1.652 174.077 175.800 -0.118 0.000 1.259 43 F CA -2.184 55.673 58.000 -0.238 0.000 1.267 43 F CB 0.245 38.919 39.000 -0.542 0.000 0.986 43 F HN -0.092 nan 8.300 nan 0.000 0.507 44 P HA -0.170 nan 4.420 nan 0.000 0.230 44 P C 0.956 178.364 177.300 0.181 0.000 1.158 44 P CA 1.449 64.616 63.100 0.113 0.000 0.769 44 P CB -0.143 31.590 31.700 0.055 0.000 0.807 45 H N -2.632 116.483 119.070 0.075 0.000 2.539 45 H HA 0.276 4.831 4.556 -0.001 0.000 0.269 45 H C 0.108 175.652 175.328 0.360 0.000 0.980 45 H CA -0.727 55.417 56.048 0.161 0.000 1.152 45 H CB -1.015 28.824 29.762 0.129 0.000 1.407 45 H HN 0.124 nan 8.280 nan 0.000 0.564 46 F N 1.314 121.112 119.950 -0.253 0.000 2.470 46 F HA 0.205 4.731 4.527 -0.003 0.000 0.329 46 F C 0.230 175.958 175.800 -0.120 0.000 1.072 46 F CA -1.465 56.407 58.000 -0.213 0.000 0.989 46 F CB 1.804 40.672 39.000 -0.220 0.000 1.193 46 F HN -0.026 nan 8.300 nan 0.000 0.481 47 D N 3.249 123.657 120.400 0.013 0.000 2.339 47 D HA 0.177 4.817 4.640 -0.001 0.000 0.241 47 D C 0.174 176.466 176.300 -0.012 0.000 1.183 47 D CA 0.098 54.089 54.000 -0.016 0.000 0.859 47 D CB 0.831 41.602 40.800 -0.049 0.000 1.067 47 D HN 0.442 nan 8.370 nan 0.000 0.484 48 L N 2.701 123.909 121.223 -0.025 0.000 2.653 48 L HA 0.102 4.441 4.340 -0.001 0.000 0.231 48 L C 0.921 177.797 176.870 0.010 0.000 1.153 48 L CA -0.298 54.506 54.840 -0.060 0.000 0.933 48 L CB -0.451 41.453 42.059 -0.258 0.000 1.175 48 L HN 0.319 nan 8.230 nan 0.000 0.473 49 S N -1.816 113.894 115.700 0.016 0.000 2.579 49 S HA 0.027 4.496 4.470 -0.001 0.000 0.275 49 S C 0.077 174.723 174.600 0.077 0.000 1.345 49 S CA -0.543 57.687 58.200 0.050 0.000 1.031 49 S CB 0.556 63.776 63.200 0.032 0.000 0.892 49 S HN 0.317 nan 8.310 nan 0.000 0.529 50 H N 1.340 120.429 119.070 0.031 0.000 3.125 50 H HA 0.342 4.898 4.556 -0.001 0.000 0.310 50 H C 1.594 176.938 175.328 0.026 0.000 0.980 50 H CA 1.508 57.579 56.048 0.037 0.000 1.422 50 H CB -0.455 29.324 29.762 0.029 0.000 1.432 50 H HN 1.251 nan 8.280 nan 0.000 0.577 51 G N 3.576 112.037 108.800 -0.565 0.000 2.153 51 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.252 51 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.252 51 G C 0.388 175.177 174.900 -0.186 0.000 0.994 51 G CA 0.531 45.365 45.100 -0.444 0.000 0.698 51 G HN 1.106 nan 8.290 nan 0.000 0.521 52 S N -0.494 115.135 115.700 -0.118 0.000 2.568 52 S HA 0.623 5.092 4.470 -0.001 0.000 0.282 52 S C 1.839 176.381 174.600 -0.098 0.000 1.338 52 S CA 0.548 58.694 58.200 -0.090 0.000 1.045 52 S CB 1.659 64.813 63.200 -0.076 0.000 0.873 52 S HN 1.760 nan 8.310 nan 0.000 0.516 53 A N 2.440 125.199 122.820 -0.102 0.000 1.933 53 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 53 A C 2.314 179.817 177.584 -0.136 0.000 1.175 53 A CA 1.768 53.747 52.037 -0.097 0.000 0.628 53 A CB -0.998 17.951 19.000 -0.085 0.000 0.814 53 A HN 0.947 nan 8.150 nan 0.000 0.444 54 Q N -0.689 118.963 119.800 -0.246 0.000 2.084 54 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 54 Q C 2.133 177.961 176.000 -0.288 0.000 0.978 54 Q CA 1.704 57.215 55.803 -0.487 0.000 0.844 54 Q CB -0.304 27.795 28.738 -1.065 0.000 0.898 54 Q HN 0.489 nan 8.270 nan 0.000 0.426 55 V N 1.220 121.071 119.914 -0.106 0.000 2.307 55 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 55 V C 2.006 178.166 176.094 0.110 0.000 1.045 55 V CA 1.766 64.143 62.300 0.129 0.000 1.024 55 V CB -0.446 31.480 31.823 0.172 0.000 0.651 55 V HN 0.309 nan 8.190 nan 0.000 0.449 56 K N 0.326 120.741 120.400 0.026 0.000 2.032 56 K HA -0.133 4.187 4.320 -0.001 0.000 0.209 56 K C 2.276 178.902 176.600 0.043 0.000 1.048 56 K CA 1.597 57.896 56.287 0.020 0.000 0.927 56 K CB -0.710 31.779 32.500 -0.019 0.000 0.712 56 K HN 0.552 nan 8.250 nan 0.000 0.441 57 G N 0.594 109.417 108.800 0.038 0.000 2.418 57 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.217 57 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.217 57 G C 1.348 176.341 174.900 0.156 0.000 1.158 57 G CA 1.181 46.322 45.100 0.068 0.000 0.771 57 G HN 0.340 nan 8.290 nan 0.000 0.545 58 H N 0.794 119.946 119.070 0.136 0.000 2.357 58 H HA 0.024 4.580 4.556 0.000 0.000 0.301 58 H C 2.691 178.129 175.328 0.184 0.000 1.082 58 H CA 1.747 57.944 56.048 0.248 0.000 1.342 58 H CB -0.574 29.473 29.762 0.474 0.000 1.389 58 H HN 0.229 nan 8.280 nan 0.000 0.511 59 G N 0.230 109.080 108.800 0.084 0.000 2.442 59 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.219 59 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.219 59 G C 1.760 176.670 174.900 0.017 0.000 1.141 59 G CA 0.901 46.013 45.100 0.021 0.000 0.763 59 G HN 0.423 nan 8.290 nan 0.000 0.554 60 K N 0.481 120.902 120.400 0.035 0.000 2.057 60 K HA -0.045 4.275 4.320 -0.001 0.000 0.206 60 K C 2.536 179.166 176.600 0.049 0.000 1.050 60 K CA 1.278 57.588 56.287 0.039 0.000 0.935 60 K CB -0.097 32.425 32.500 0.037 0.000 0.715 60 K HN 0.247 nan 8.250 nan 0.000 0.439 61 K N -0.021 120.404 120.400 0.041 0.000 2.057 61 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 61 K C 2.002 178.621 176.600 0.031 0.000 1.050 61 K CA 1.319 57.639 56.287 0.054 0.000 0.935 61 K CB -0.089 32.472 32.500 0.102 0.000 0.715 61 K HN -0.035 nan 8.250 nan 0.000 0.439 62 V N 1.686 121.568 119.914 -0.055 0.000 2.343 62 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 62 V C 2.425 178.571 176.094 0.086 0.000 1.051 62 V CA 2.067 64.352 62.300 -0.025 0.000 1.036 62 V CB -0.665 31.090 31.823 -0.114 0.000 0.654 62 V HN 0.376 nan 8.190 nan 0.000 0.451 63 A N -0.117 122.783 122.820 0.133 0.000 1.902 63 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 63 A C 1.975 179.733 177.584 0.291 0.000 1.181 63 A CA 2.048 54.256 52.037 0.286 0.000 0.623 63 A CB -0.653 18.485 19.000 0.230 0.000 0.818 63 A HN 0.540 nan 8.150 nan 0.000 0.443 64 D N 0.157 120.663 120.400 0.177 0.000 2.123 64 D HA -0.073 4.567 4.640 -0.001 0.000 0.196 64 D C 2.213 178.595 176.300 0.136 0.000 0.992 64 D CA 1.575 55.668 54.000 0.156 0.000 0.833 64 D CB -0.474 40.391 40.800 0.109 0.000 0.954 64 D HN 0.430 nan 8.370 nan 0.000 0.455 65 A N 0.506 123.390 122.820 0.105 0.000 1.933 65 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 65 A C 2.371 179.977 177.584 0.038 0.000 1.175 65 A CA 0.922 53.003 52.037 0.074 0.000 0.628 65 A CB -0.723 18.317 19.000 0.067 0.000 0.814 65 A HN 0.218 nan 8.150 nan 0.000 0.444 66 L N -0.881 120.349 121.223 0.013 0.000 2.093 66 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 66 L C 2.736 179.440 176.870 -0.276 0.000 1.085 66 L CA 1.609 56.354 54.840 -0.158 0.000 0.755 66 L CB -0.867 41.007 42.059 -0.308 0.000 0.904 66 L HN 0.328 nan 8.230 nan 0.000 0.435 67 T N -0.556 113.985 114.554 -0.023 0.000 2.746 67 T HA -0.190 4.159 4.350 -0.001 0.000 0.267 67 T C 1.718 176.446 174.700 0.048 0.000 1.039 67 T CA 1.674 63.842 62.100 0.114 0.000 1.142 67 T CB -0.332 68.788 68.868 0.420 0.000 0.866 67 T HN 0.279 nan 8.240 nan 0.000 0.444 68 N N 1.684 120.441 118.700 0.094 0.000 2.069 68 N HA -0.074 4.665 4.740 -0.001 0.000 0.191 68 N C 1.952 177.570 175.510 0.180 0.000 1.031 68 N CA 1.802 54.950 53.050 0.163 0.000 0.852 68 N CB -0.597 37.979 38.487 0.148 0.000 1.018 68 N HN 0.366 nan 8.380 nan 0.000 0.423 69 A N 0.030 122.911 122.820 0.101 0.000 1.902 69 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 69 A C 2.493 180.162 177.584 0.141 0.000 1.181 69 A CA 1.699 53.820 52.037 0.140 0.000 0.623 69 A CB -0.861 18.206 19.000 0.112 0.000 0.818 69 A HN 0.186 nan 8.150 nan 0.000 0.443 70 V N -0.158 119.744 119.914 -0.019 0.000 2.343 70 V HA -0.235 3.884 4.120 -0.001 0.000 0.247 70 V C 3.026 179.047 176.094 -0.121 0.000 1.051 70 V CA 1.863 64.041 62.300 -0.203 0.000 1.036 70 V CB -1.244 30.310 31.823 -0.448 0.000 0.654 70 V HN 0.606 nan 8.190 nan 0.000 0.451 71 A N -1.186 121.565 122.820 -0.114 0.000 1.972 71 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 71 A C 1.613 178.906 177.584 -0.485 0.000 1.169 71 A CA 1.408 53.285 52.037 -0.268 0.000 0.635 71 A CB -0.445 18.387 19.000 -0.279 0.000 0.810 71 A HN 0.714 nan 8.150 nan 0.000 0.446 72 H N -1.264 117.815 119.070 0.015 0.000 2.528 72 H HA 0.222 4.777 4.556 -0.001 0.000 0.256 72 H C 1.207 176.552 175.328 0.029 0.000 1.204 72 H CA 0.158 56.218 56.048 0.019 0.000 0.955 72 H CB 0.283 30.056 29.762 0.019 0.000 1.817 72 H HN 0.217 nan 8.280 nan 0.000 0.579 73 V N 0.608 120.566 119.914 0.073 0.000 2.469 73 V HA -0.218 3.902 4.120 -0.001 0.000 0.251 73 V C 1.497 177.638 176.094 0.078 0.000 1.064 73 V CA 2.020 64.376 62.300 0.093 0.000 1.066 73 V CB 0.083 31.932 31.823 0.044 0.000 0.667 73 V HN 0.398 nan 8.190 nan 0.000 0.461 74 D N -0.524 119.913 120.400 0.062 0.000 2.347 74 D HA -0.012 4.628 4.640 -0.001 0.000 0.215 74 D C 0.578 176.910 176.300 0.053 0.000 0.976 74 D CA 1.020 55.050 54.000 0.049 0.000 0.884 74 D CB 0.148 40.970 40.800 0.037 0.000 0.915 74 D HN 0.583 nan 8.370 nan 0.000 0.526 75 D N -0.509 119.935 120.400 0.074 0.000 2.997 75 D HA 0.167 4.807 4.640 -0.001 0.000 0.362 75 D C 1.306 177.634 176.300 0.047 0.000 1.298 75 D CA -0.114 53.918 54.000 0.053 0.000 0.756 75 D CB 0.131 40.966 40.800 0.059 0.000 1.216 75 D HN -0.182 nan 8.370 nan 0.000 0.496 76 M N 0.104 119.728 119.600 0.040 0.000 2.108 76 M HA -0.031 4.448 4.480 -0.001 0.000 0.261 76 M C -0.835 175.457 176.300 -0.014 0.000 1.066 76 M CA 1.698 57.010 55.300 0.020 0.000 1.107 76 M CB -0.899 31.701 32.600 0.000 0.000 1.356 76 M HN 0.149 nan 8.290 nan 0.000 0.406 77 P HA -0.135 nan 4.420 nan 0.000 0.216 77 P C 0.500 177.785 177.300 -0.026 0.000 1.153 77 P CA 1.488 64.570 63.100 -0.030 0.000 0.858 77 P CB -0.214 31.471 31.700 -0.026 0.000 0.789 78 N N -0.747 117.937 118.700 -0.026 0.000 2.080 78 N HA -0.107 4.633 4.740 -0.001 0.000 0.189 78 N C 1.844 177.316 175.510 -0.063 0.000 1.036 78 N CA 1.253 54.280 53.050 -0.038 0.000 0.846 78 N CB -0.663 37.800 38.487 -0.040 0.000 1.015 78 N HN -0.007 nan 8.380 nan 0.000 0.423 79 A N 0.708 123.478 122.820 -0.083 0.000 1.908 79 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 79 A C 1.733 179.286 177.584 -0.052 0.000 1.181 79 A CA 1.237 53.202 52.037 -0.121 0.000 0.627 79 A CB -0.569 18.387 19.000 -0.074 0.000 0.818 79 A HN 0.246 nan 8.150 nan 0.000 0.445 80 L N -0.683 120.523 121.223 -0.028 0.000 2.653 80 L HA 0.112 4.451 4.340 -0.001 0.000 0.231 80 L C 2.183 179.053 176.870 0.000 0.000 1.153 80 L CA 0.232 55.066 54.840 -0.011 0.000 0.933 80 L CB -0.013 42.028 42.059 -0.031 0.000 1.175 80 L HN 0.384 nan 8.230 nan 0.000 0.473 81 S N 1.123 116.821 115.700 -0.004 0.000 2.368 81 S HA -0.314 4.156 4.470 -0.001 0.000 0.226 81 S C 2.237 176.857 174.600 0.033 0.000 1.044 81 S CA 2.023 60.228 58.200 0.009 0.000 1.062 81 S CB 0.041 63.242 63.200 0.002 0.000 0.931 81 S HN 0.569 nan 8.310 nan 0.000 0.440 82 A N 0.538 123.380 122.820 0.037 0.000 1.940 82 A HA -0.036 4.284 4.320 -0.001 0.000 0.219 82 A C 2.102 179.737 177.584 0.085 0.000 1.176 82 A CA 1.551 53.621 52.037 0.055 0.000 0.631 82 A CB -0.712 18.317 19.000 0.049 0.000 0.814 82 A HN 0.507 nan 8.150 nan 0.000 0.446 83 L N 0.564 121.848 121.223 0.102 0.000 2.109 83 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 83 L C 2.919 179.939 176.870 0.251 0.000 1.086 83 L CA 2.271 57.226 54.840 0.192 0.000 0.760 83 L CB -0.518 41.633 42.059 0.154 0.000 0.910 83 L HN 0.568 nan 8.230 nan 0.000 0.437 84 S N -1.853 113.914 115.700 0.113 0.000 2.368 84 S HA -0.162 4.308 4.470 -0.001 0.000 0.224 84 S C 1.739 176.370 174.600 0.051 0.000 1.029 84 S CA 1.072 59.318 58.200 0.076 0.000 0.988 84 S CB -0.549 62.654 63.200 0.005 0.000 0.838 84 S HN 0.394 nan 8.310 nan 0.000 0.462 85 D N 1.652 122.078 120.400 0.043 0.000 2.097 85 D HA -0.034 4.605 4.640 -0.001 0.000 0.195 85 D C 1.949 178.236 176.300 -0.021 0.000 0.989 85 D CA 1.025 55.035 54.000 0.016 0.000 0.827 85 D CB -0.591 40.283 40.800 0.125 0.000 0.966 85 D HN 0.346 nan 8.370 nan 0.000 0.456 86 L N 0.694 121.942 121.223 0.042 0.000 2.013 86 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 86 L C 2.011 178.811 176.870 -0.116 0.000 1.073 86 L CA 2.004 56.833 54.840 -0.019 0.000 0.753 86 L CB -0.657 41.395 42.059 -0.013 0.000 0.890 86 L HN 0.068 nan 8.230 nan 0.000 0.432 87 H N -0.958 118.115 119.070 0.006 0.000 2.395 87 H HA 0.125 4.681 4.556 -0.000 0.000 0.299 87 H C 2.126 177.326 175.328 -0.214 0.000 1.070 87 H CA 1.284 57.360 56.048 0.047 0.000 1.356 87 H CB -0.313 29.631 29.762 0.304 0.000 1.401 87 H HN 0.497 nan 8.280 nan 0.000 0.524 88 A N 0.250 122.905 122.820 -0.274 0.000 1.929 88 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 88 A C 1.409 178.577 177.584 -0.693 0.000 1.176 88 A CA 1.448 53.004 52.037 -0.802 0.000 0.628 88 A CB -0.136 18.424 19.000 -0.734 0.000 0.816 88 A HN 0.445 nan 8.150 nan 0.000 0.444 89 H N -1.202 117.769 119.070 -0.164 0.000 2.639 89 H HA 0.204 4.759 4.556 -0.001 0.000 0.267 89 H C 1.265 176.523 175.328 -0.117 0.000 0.958 89 H CA 0.921 56.893 56.048 -0.128 0.000 1.221 89 H CB 0.353 30.071 29.762 -0.074 0.000 1.446 89 H HN 0.396 nan 8.280 nan 0.000 0.512 90 K N 0.400 120.775 120.400 -0.041 0.000 2.313 90 K HA 0.215 4.534 4.320 -0.001 0.000 0.215 90 K C 2.257 178.794 176.600 -0.105 0.000 1.109 90 K CA -0.077 56.172 56.287 -0.064 0.000 0.895 90 K CB -0.160 32.301 32.500 -0.065 0.000 1.234 90 K HN 0.056 nan 8.250 nan 0.000 0.463 91 L N 1.101 122.233 121.223 -0.152 0.000 2.017 91 L HA -0.012 4.327 4.340 -0.001 0.000 0.208 91 L C 0.401 177.227 176.870 -0.074 0.000 1.073 91 L CA 0.758 55.505 54.840 -0.154 0.000 0.745 91 L CB -0.497 41.397 42.059 -0.274 0.000 0.894 91 L HN 0.284 nan 8.230 nan 0.000 0.432 92 R N -0.348 120.088 120.500 -0.107 0.000 3.264 92 R HA -0.138 4.202 4.340 -0.001 0.000 0.251 92 R C -0.718 175.648 176.300 0.110 0.000 0.971 92 R CA -0.213 55.822 56.100 -0.108 0.000 0.658 92 R CB -1.967 28.277 30.300 -0.093 0.000 1.095 92 R HN 0.084 nan 8.270 nan 0.000 0.443 93 V N 1.226 121.232 119.914 0.153 0.000 2.508 93 V HA 0.001 4.120 4.120 -0.001 0.000 0.281 93 V C 1.203 177.448 176.094 0.252 0.000 1.041 93 V CA -0.160 62.099 62.300 -0.067 0.000 1.016 93 V CB 1.236 32.862 31.823 -0.327 0.000 0.984 93 V HN 0.257 nan 8.190 nan 0.000 0.478 94 D N 6.634 127.164 120.400 0.216 0.000 2.488 94 D HA 0.025 4.665 4.640 -0.001 0.000 0.238 94 D C -1.562 174.872 176.300 0.223 0.000 1.138 94 D CA -1.111 53.046 54.000 0.262 0.000 0.873 94 D CB 1.880 42.825 40.800 0.242 0.000 1.183 94 D HN 0.266 nan 8.370 nan 0.000 0.458 95 P HA -0.154 nan 4.420 nan 0.000 0.218 95 P C 1.524 178.932 177.300 0.179 0.000 1.146 95 P CA 0.326 63.502 63.100 0.126 0.000 0.813 95 P CB 0.224 31.845 31.700 -0.132 0.000 0.778 96 V N 0.283 120.255 119.914 0.097 0.000 2.469 96 V HA -0.254 3.866 4.120 -0.001 0.000 0.251 96 V C 1.887 177.992 176.094 0.019 0.000 1.064 96 V CA 1.926 64.253 62.300 0.046 0.000 1.066 96 V CB -1.037 30.804 31.823 0.031 0.000 0.667 96 V HN 0.158 nan 8.190 nan 0.000 0.461 97 N N -0.373 118.328 118.700 0.001 0.000 2.289 97 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 97 N C 1.687 177.084 175.510 -0.188 0.000 1.016 97 N CA 1.725 54.702 53.050 -0.121 0.000 0.872 97 N CB -0.342 38.018 38.487 -0.211 0.000 0.973 97 N HN 0.554 nan 8.380 nan 0.000 0.433 98 F N 1.896 121.781 119.950 -0.107 0.000 2.171 98 F HA -0.056 4.470 4.527 -0.001 0.000 0.300 98 F C 2.377 178.117 175.800 -0.100 0.000 1.090 98 F CA 0.970 58.902 58.000 -0.114 0.000 1.293 98 F CB -0.077 38.829 39.000 -0.157 0.000 1.013 98 F HN -0.077 nan 8.300 nan 0.000 0.486 99 K N 0.342 120.779 120.400 0.061 0.000 2.097 99 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 99 K C 1.963 178.525 176.600 -0.063 0.000 1.049 99 K CA 1.337 57.620 56.287 -0.008 0.000 0.933 99 K CB -0.429 32.042 32.500 -0.048 0.000 0.717 99 K HN 0.317 nan 8.250 nan 0.000 0.442 100 L N 0.434 121.552 121.223 -0.174 0.000 2.027 100 L HA -0.163 4.177 4.340 -0.001 0.000 0.206 100 L C 2.437 179.267 176.870 -0.068 0.000 1.074 100 L CA 0.483 55.121 54.840 -0.337 0.000 0.745 100 L CB -0.528 41.173 42.059 -0.597 0.000 0.898 100 L HN 0.123 nan 8.230 nan 0.000 0.433 101 L N -0.284 120.908 121.223 -0.052 0.000 2.046 101 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 101 L C 2.605 179.497 176.870 0.036 0.000 1.077 101 L CA 1.703 56.536 54.840 -0.011 0.000 0.747 101 L CB -0.595 41.426 42.059 -0.063 0.000 0.896 101 L HN 0.087 nan 8.230 nan 0.000 0.432 102 S N -1.280 114.450 115.700 0.050 0.000 2.370 102 S HA -0.268 4.201 4.470 -0.001 0.000 0.226 102 S C 1.963 176.635 174.600 0.119 0.000 1.033 102 S CA 1.369 59.616 58.200 0.079 0.000 1.011 102 S CB -0.664 62.578 63.200 0.071 0.000 0.852 102 S HN 0.695 nan 8.310 nan 0.000 0.457 103 H N 0.076 119.178 119.070 0.054 0.000 2.321 103 H HA -0.106 4.449 4.556 -0.001 0.000 0.300 103 H C 2.110 177.499 175.328 0.102 0.000 1.087 103 H CA 1.800 57.903 56.048 0.092 0.000 1.319 103 H CB -0.344 29.479 29.762 0.102 0.000 1.379 103 H HN 0.407 nan 8.280 nan 0.000 0.501 104 C N 0.790 120.114 119.300 0.041 0.000 2.425 104 C HA -0.079 4.380 4.460 -0.001 0.000 0.277 104 C C 3.137 178.084 174.990 -0.072 0.000 1.280 104 C CA 0.434 59.425 59.018 -0.045 0.000 1.744 104 C CB -1.058 26.720 27.740 0.063 0.000 1.989 104 C HN 0.501 nan 8.230 nan 0.000 0.491 105 L N 0.040 121.260 121.223 -0.005 0.000 2.046 105 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 105 L C 2.625 179.502 176.870 0.011 0.000 1.077 105 L CA 1.269 56.134 54.840 0.042 0.000 0.747 105 L CB -0.531 41.595 42.059 0.111 0.000 0.896 105 L HN 0.390 nan 8.230 nan 0.000 0.432 106 L N -0.923 120.296 121.223 -0.007 0.000 2.012 106 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 106 L C 2.545 179.268 176.870 -0.246 0.000 1.073 106 L CA 1.237 56.063 54.840 -0.023 0.000 0.748 106 L CB -0.426 41.678 42.059 0.074 0.000 0.891 106 L HN 0.099 nan 8.230 nan 0.000 0.431 107 V N -0.528 119.203 119.914 -0.305 0.000 2.287 107 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 107 V C 2.540 178.442 176.094 -0.320 0.000 1.053 107 V CA 2.389 64.481 62.300 -0.346 0.000 1.027 107 V CB -0.855 30.767 31.823 -0.335 0.000 0.646 107 V HN 0.503 nan 8.190 nan 0.000 0.447 108 T N 0.447 114.863 114.554 -0.229 0.000 2.746 108 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 108 T C 1.891 176.431 174.700 -0.267 0.000 1.039 108 T CA 1.549 63.531 62.100 -0.196 0.000 1.142 108 T CB -0.297 68.505 68.868 -0.110 0.000 0.866 108 T HN 0.292 nan 8.240 nan 0.000 0.444 109 L N 0.707 121.774 121.223 -0.259 0.000 2.056 109 L HA -0.067 4.272 4.340 -0.001 0.000 0.207 109 L C 3.115 179.690 176.870 -0.493 0.000 1.078 109 L CA 1.194 55.879 54.840 -0.258 0.000 0.749 109 L CB -0.784 41.246 42.059 -0.047 0.000 0.901 109 L HN 0.256 nan 8.230 nan 0.000 0.433 110 A N 0.245 122.529 122.820 -0.893 0.000 1.908 110 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 110 A C 2.463 179.704 177.584 -0.572 0.000 1.181 110 A CA 1.853 53.170 52.037 -1.201 0.000 0.627 110 A CB -0.642 17.616 19.000 -1.238 0.000 0.818 110 A HN 0.419 nan 8.150 nan 0.000 0.445 111 A N -2.192 120.339 122.820 -0.481 0.000 2.066 111 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 111 A C 1.888 179.137 177.584 -0.558 0.000 1.157 111 A CA 1.348 53.110 52.037 -0.458 0.000 0.670 111 A CB -0.563 18.161 19.000 -0.459 0.000 0.804 111 A HN 0.687 nan 8.150 nan 0.000 0.453 112 H N -1.735 117.109 119.070 -0.377 0.000 2.885 112 H HA 0.321 4.877 4.556 -0.001 0.000 0.260 112 H C -0.132 175.084 175.328 -0.186 0.000 0.985 112 H CA 0.227 56.069 56.048 -0.343 0.000 1.210 112 H CB 0.480 29.840 29.762 -0.670 0.000 1.466 112 H HN 0.288 nan 8.280 nan 0.000 0.493 113 L N 3.428 124.611 121.223 -0.066 0.000 2.709 113 L HA 0.196 4.535 4.340 -0.001 0.000 0.236 113 L C -1.599 175.290 176.870 0.031 0.000 1.266 113 L CA -1.363 53.488 54.840 0.018 0.000 0.987 113 L CB 1.327 43.431 42.059 0.074 0.000 1.306 113 L HN -0.043 nan 8.230 nan 0.000 0.467 114 P HA -0.201 nan 4.420 nan 0.000 0.215 114 P C 1.415 178.751 177.300 0.060 0.000 1.157 114 P CA 1.440 64.550 63.100 0.017 0.000 0.868 114 P CB 0.515 32.207 31.700 -0.013 0.000 0.788 115 A N 0.080 122.931 122.820 0.052 0.000 1.929 115 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 115 A C 1.973 179.603 177.584 0.076 0.000 1.176 115 A CA 1.494 53.564 52.037 0.055 0.000 0.628 115 A CB -0.944 18.080 19.000 0.040 0.000 0.816 115 A HN 0.136 nan 8.150 nan 0.000 0.444 116 E N -1.442 118.818 120.200 0.100 0.000 2.385 116 E HA 0.119 4.468 4.350 -0.001 0.000 0.194 116 E C 0.199 176.898 176.600 0.165 0.000 1.013 116 E CA -0.031 56.438 56.400 0.114 0.000 0.866 116 E CB -0.138 29.631 29.700 0.114 0.000 0.832 116 E HN 0.524 nan 8.360 nan 0.000 0.500 117 F N 2.755 122.716 119.950 0.019 0.000 2.669 117 F HA 0.123 4.649 4.527 -0.001 0.000 0.353 117 F C 0.394 176.220 175.800 0.044 0.000 1.192 117 F CA -0.535 57.478 58.000 0.021 0.000 1.317 117 F CB -0.560 38.428 39.000 -0.020 0.000 1.652 117 F HN -0.180 nan 8.300 nan 0.000 0.608 118 T N 0.357 114.871 114.554 -0.066 0.000 2.788 118 T HA 0.245 4.594 4.350 -0.001 0.000 0.287 118 T C -1.571 173.028 174.700 -0.169 0.000 1.007 118 T CA -1.493 60.564 62.100 -0.071 0.000 1.005 118 T CB 1.097 69.946 68.868 -0.032 0.000 1.012 118 T HN 0.085 nan 8.240 nan 0.000 0.530 119 P HA -0.053 nan 4.420 nan 0.000 0.215 119 P C 1.736 178.964 177.300 -0.120 0.000 1.157 119 P CA 1.659 64.699 63.100 -0.100 0.000 0.868 119 P CB -0.371 31.292 31.700 -0.062 0.000 0.788 120 A N -0.754 122.013 122.820 -0.087 0.000 1.902 120 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 120 A C 2.354 179.895 177.584 -0.071 0.000 1.181 120 A CA 1.870 53.866 52.037 -0.068 0.000 0.623 120 A CB -1.697 17.278 19.000 -0.043 0.000 0.818 120 A HN 0.040 nan 8.150 nan 0.000 0.443 121 V N -0.647 119.209 119.914 -0.095 0.000 2.358 121 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 121 V C 2.395 178.413 176.094 -0.127 0.000 1.047 121 V CA 2.216 64.465 62.300 -0.084 0.000 1.035 121 V CB -1.018 30.769 31.823 -0.059 0.000 0.658 121 V HN 0.861 nan 8.190 nan 0.000 0.452 122 H N 0.267 119.036 119.070 -0.501 0.000 2.319 122 H HA -0.220 4.335 4.556 -0.001 0.000 0.297 122 H C 2.255 177.476 175.328 -0.178 0.000 1.097 122 H CA 1.627 57.309 56.048 -0.610 0.000 1.285 122 H CB 0.051 29.352 29.762 -0.769 0.000 1.368 122 H HN 0.414 nan 8.280 nan 0.000 0.495 123 A N 0.121 122.919 122.820 -0.037 0.000 1.883 123 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 123 A C 2.601 180.207 177.584 0.038 0.000 1.186 123 A CA 1.909 53.924 52.037 -0.036 0.000 0.624 123 A CB -0.850 18.105 19.000 -0.076 0.000 0.822 123 A HN 0.520 nan 8.150 nan 0.000 0.444 124 S N -0.145 115.574 115.700 0.032 0.000 2.368 124 S HA -0.097 4.373 4.470 -0.001 0.000 0.225 124 S C 1.828 176.506 174.600 0.130 0.000 1.030 124 S CA 1.498 59.733 58.200 0.059 0.000 0.999 124 S CB -0.464 62.753 63.200 0.028 0.000 0.844 124 S HN 0.486 nan 8.310 nan 0.000 0.459 125 L N 1.116 122.432 121.223 0.155 0.000 2.056 125 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 125 L C 2.396 179.431 176.870 0.276 0.000 1.078 125 L CA 1.351 56.344 54.840 0.255 0.000 0.749 125 L CB -0.543 41.690 42.059 0.290 0.000 0.901 125 L HN 0.225 nan 8.230 nan 0.000 0.433 126 D N 0.220 120.761 120.400 0.235 0.000 2.104 126 D HA -0.195 4.444 4.640 -0.001 0.000 0.194 126 D C 2.162 178.540 176.300 0.130 0.000 0.994 126 D CA 1.394 55.513 54.000 0.197 0.000 0.830 126 D CB 0.145 41.068 40.800 0.204 0.000 0.959 126 D HN 0.121 nan 8.370 nan 0.000 0.452 127 K N -0.853 119.618 120.400 0.118 0.000 2.057 127 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 127 K C 2.091 178.747 176.600 0.094 0.000 1.049 127 K CA 0.910 57.246 56.287 0.082 0.000 0.931 127 K CB -0.342 32.201 32.500 0.073 0.000 0.714 127 K HN 0.203 nan 8.250 nan 0.000 0.440 128 F N 1.884 121.836 119.950 0.004 0.000 2.102 128 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 128 F C 1.694 177.478 175.800 -0.028 0.000 1.105 128 F CA 1.341 59.329 58.000 -0.020 0.000 1.239 128 F CB -0.213 38.773 39.000 -0.024 0.000 0.991 128 F HN -0.123 nan 8.300 nan 0.000 0.474 129 L N -0.058 121.097 121.223 -0.112 0.000 2.093 129 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 129 L C 2.818 179.573 176.870 -0.192 0.000 1.085 129 L CA 0.995 55.700 54.840 -0.226 0.000 0.755 129 L CB -1.213 40.839 42.059 -0.012 0.000 0.904 129 L HN 0.264 nan 8.230 nan 0.000 0.435 130 A N -0.454 122.305 122.820 -0.102 0.000 1.877 130 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 130 A C 2.525 180.014 177.584 -0.158 0.000 1.186 130 A CA 2.176 54.155 52.037 -0.097 0.000 0.620 130 A CB -0.641 18.330 19.000 -0.048 0.000 0.822 130 A HN 0.363 nan 8.150 nan 0.000 0.443 131 S N -0.492 115.105 115.700 -0.173 0.000 2.368 131 S HA -0.128 4.342 4.470 -0.001 0.000 0.225 131 S C 1.903 176.344 174.600 -0.265 0.000 1.030 131 S CA 1.399 59.489 58.200 -0.184 0.000 0.999 131 S CB -0.485 62.639 63.200 -0.126 0.000 0.844 131 S HN 0.342 nan 8.310 nan 0.000 0.459 132 V N 1.720 121.396 119.914 -0.398 0.000 2.343 132 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 132 V C 2.424 178.326 176.094 -0.320 0.000 1.051 132 V CA 1.947 64.009 62.300 -0.397 0.000 1.036 132 V CB -0.923 30.579 31.823 -0.534 0.000 0.654 132 V HN 0.430 nan 8.190 nan 0.000 0.451 133 S N -0.403 115.116 115.700 -0.300 0.000 2.368 133 S HA -0.208 4.261 4.470 -0.001 0.000 0.225 133 S C 2.076 176.368 174.600 -0.513 0.000 1.030 133 S CA 1.935 59.899 58.200 -0.394 0.000 0.999 133 S CB -0.450 62.614 63.200 -0.226 0.000 0.844 133 S HN 0.691 nan 8.310 nan 0.000 0.459 134 T N 2.098 116.445 114.554 -0.346 0.000 2.708 134 T HA -0.068 4.282 4.350 -0.001 0.000 0.266 134 T C 1.938 176.463 174.700 -0.292 0.000 1.037 134 T CA 1.264 63.186 62.100 -0.297 0.000 1.146 134 T CB -0.450 68.300 68.868 -0.195 0.000 0.865 134 T HN 0.181 nan 8.240 nan 0.000 0.435 135 V N 1.423 121.182 119.914 -0.257 0.000 2.343 135 V HA -0.085 4.035 4.120 -0.001 0.000 0.247 135 V C 2.437 178.391 176.094 -0.234 0.000 1.051 135 V CA 1.399 63.578 62.300 -0.202 0.000 1.036 135 V CB -0.574 31.154 31.823 -0.158 0.000 0.654 135 V HN 0.455 nan 8.190 nan 0.000 0.451 136 L N -0.635 120.380 121.223 -0.347 0.000 2.275 136 L HA -0.098 4.242 4.340 -0.001 0.000 0.215 136 L C 2.142 178.774 176.870 -0.397 0.000 1.119 136 L CA 1.379 55.998 54.840 -0.368 0.000 0.790 136 L CB -0.410 41.350 42.059 -0.498 0.000 0.919 136 L HN 0.325 nan 8.230 nan 0.000 0.443 137 T N -2.016 112.181 114.554 -0.596 0.000 3.054 137 T HA 0.045 4.394 4.350 -0.001 0.000 0.255 137 T C 1.836 176.309 174.700 -0.379 0.000 1.035 137 T CA 0.134 61.766 62.100 -0.780 0.000 0.941 137 T CB 0.368 68.619 68.868 -1.029 0.000 1.026 137 T HN 0.142 nan 8.240 nan 0.000 0.533 138 S N 1.615 117.196 115.700 -0.198 0.000 2.399 138 S HA -0.004 4.466 4.470 -0.001 0.000 0.231 138 S C 1.704 176.302 174.600 -0.003 0.000 1.022 138 S CA 0.977 59.119 58.200 -0.098 0.000 0.983 138 S CB -0.015 63.133 63.200 -0.087 0.000 0.803 138 S HN 0.470 nan 8.310 nan 0.000 0.480 139 K N -0.309 120.123 120.400 0.054 0.000 2.372 139 K HA 0.211 4.530 4.320 -0.001 0.000 0.200 139 K C 0.770 177.439 176.600 0.115 0.000 1.022 139 K CA -0.115 56.213 56.287 0.068 0.000 1.125 139 K CB 0.056 32.564 32.500 0.013 0.000 0.855 139 K HN 0.427 nan 8.250 nan 0.000 0.524 140 Y N 1.877 122.122 120.300 -0.091 0.000 2.256 140 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 140 Y C 1.152 177.052 175.900 0.001 0.000 1.155 140 Y CA 0.650 58.715 58.100 -0.059 0.000 1.203 140 Y CB 0.219 38.651 38.460 -0.048 0.000 0.980 140 Y HN 0.150 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.595 120.500 0.158 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.161 56.100 0.102 0.000 0.921 141 R CB 0.000 30.354 30.300 0.090 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535