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 3b75_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 0.000 176.096 176.094 0.004 0.000 1.182 1 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 2 L N 3.359 124.592 121.223 0.016 0.000 2.334 2 L HA 0.716 5.056 4.340 0.000 0.000 0.277 2 L C 0.920 177.804 176.870 0.022 0.000 1.075 2 L CA -0.133 54.727 54.840 0.033 0.000 0.804 2 L CB 1.847 43.944 42.059 0.064 0.000 1.174 2 L HN 0.911 nan 8.230 nan 0.000 0.438 3 S N 1.964 117.676 115.700 0.019 0.000 2.632 3 S HA 0.358 4.828 4.470 0.000 0.000 0.267 3 S C -1.899 172.709 174.600 0.013 0.000 1.276 3 S CA -1.085 57.122 58.200 0.011 0.000 0.998 3 S CB 1.231 64.435 63.200 0.007 0.000 0.953 3 S HN 0.393 nan 8.310 nan 0.000 0.547 4 P HA -0.121 nan 4.420 nan 0.000 0.215 4 P C 1.639 178.942 177.300 0.005 0.000 1.163 4 P CA 2.254 65.358 63.100 0.006 0.000 0.894 4 P CB -0.344 31.358 31.700 0.003 0.000 0.791 5 A N -0.572 122.250 122.820 0.003 0.000 2.024 5 A HA -0.239 4.081 4.320 0.000 0.000 0.220 5 A C 1.961 179.546 177.584 0.003 0.000 1.164 5 A CA 2.079 54.117 52.037 0.001 0.000 0.643 5 A CB -1.282 17.717 19.000 -0.001 0.000 0.806 5 A HN 0.128 nan 8.150 nan 0.000 0.451 6 D N -0.301 120.105 120.400 0.010 0.000 2.120 6 D HA -0.068 4.572 4.640 0.000 0.000 0.202 6 D C 1.946 178.253 176.300 0.011 0.000 0.972 6 D CA 1.178 55.190 54.000 0.020 0.000 0.837 6 D CB -0.248 40.575 40.800 0.038 0.000 0.989 6 D HN 0.472 nan 8.370 nan 0.000 0.469 7 K N 0.200 120.607 120.400 0.012 0.000 2.063 7 K HA -0.090 4.230 4.320 0.000 0.000 0.208 7 K C 2.116 178.700 176.600 -0.026 0.000 1.048 7 K CA 1.318 57.603 56.287 -0.004 0.000 0.928 7 K CB -0.237 32.269 32.500 0.009 0.000 0.713 7 K HN 0.062 nan 8.250 nan 0.000 0.442 8 T N 1.127 115.674 114.554 -0.013 0.000 2.788 8 T HA -0.104 4.246 4.350 0.000 0.000 0.268 8 T C 1.488 176.181 174.700 -0.011 0.000 1.044 8 T CA 1.526 63.620 62.100 -0.011 0.000 1.139 8 T CB -0.322 68.543 68.868 -0.005 0.000 0.867 8 T HN 0.348 nan 8.240 nan 0.000 0.454 9 N N 0.375 119.069 118.700 -0.009 0.000 2.188 9 N HA -0.044 4.696 4.740 0.000 0.000 0.184 9 N C 1.800 177.307 175.510 -0.005 0.000 1.018 9 N CA 0.606 53.655 53.050 -0.002 0.000 0.858 9 N CB -0.115 38.373 38.487 0.002 0.000 0.989 9 N HN 0.124 nan 8.380 nan 0.000 0.426 10 V N 1.440 121.325 119.914 -0.048 0.000 2.283 10 V HA -0.193 3.927 4.120 0.000 0.000 0.243 10 V C 2.015 178.066 176.094 -0.072 0.000 1.039 10 V CA 1.587 63.813 62.300 -0.124 0.000 1.016 10 V CB -0.379 31.217 31.823 -0.378 0.000 0.650 10 V HN 0.198 nan 8.190 nan 0.000 0.449 11 K N 0.548 120.905 120.400 -0.071 0.000 2.020 11 K HA -0.218 4.102 4.320 0.000 0.000 0.212 11 K C 2.300 178.918 176.600 0.030 0.000 1.050 11 K CA 1.829 58.109 56.287 -0.013 0.000 0.929 11 K CB -0.675 31.812 32.500 -0.020 0.000 0.714 11 K HN 0.453 nan 8.250 nan 0.000 0.443 12 A N 0.946 123.776 122.820 0.017 0.000 1.917 12 A HA -0.228 4.092 4.320 0.000 0.000 0.219 12 A C 2.281 179.889 177.584 0.040 0.000 1.182 12 A CA 2.335 54.386 52.037 0.024 0.000 0.633 12 A CB -0.770 18.240 19.000 0.016 0.000 0.819 12 A HN 0.408 nan 8.150 nan 0.000 0.448 13 A N -2.519 120.340 122.820 0.065 0.000 1.924 13 A HA 0.067 4.387 4.320 0.000 0.000 0.211 13 A C 2.070 179.725 177.584 0.118 0.000 1.198 13 A CA 0.721 52.812 52.037 0.091 0.000 0.657 13 A CB -0.728 18.348 19.000 0.125 0.000 0.852 13 A HN 0.768 nan 8.150 nan 0.000 0.454 14 W N 1.130 122.408 121.300 -0.036 0.000 2.355 14 W HA -0.159 4.501 4.660 0.000 0.000 0.309 14 W C 2.108 178.629 176.519 0.004 0.000 1.206 14 W CA 1.742 59.075 57.345 -0.020 0.000 1.284 14 W CB -0.543 28.862 29.460 -0.091 0.000 1.145 14 W HN 0.398 nan 8.180 nan 0.000 0.502 15 G N 1.040 109.895 108.800 0.091 0.000 2.606 15 G HA2 -0.328 3.632 3.960 0.000 0.000 0.223 15 G HA3 -0.328 3.632 3.960 0.000 0.000 0.223 15 G C 1.437 176.303 174.900 -0.056 0.000 1.106 15 G CA 1.072 46.179 45.100 0.013 0.000 0.745 15 G HN 0.177 nan 8.290 nan 0.000 0.597 16 K N 0.200 120.561 120.400 -0.064 0.000 2.444 16 K HA 0.239 4.559 4.320 0.000 0.000 0.193 16 K C 2.173 178.712 176.600 -0.103 0.000 1.024 16 K CA -0.062 56.188 56.287 -0.061 0.000 1.077 16 K CB 0.476 32.960 32.500 -0.027 0.000 0.833 16 K HN 0.322 nan 8.250 nan 0.000 0.517 17 V N 0.570 120.338 119.914 -0.244 0.000 2.302 17 V HA -0.115 4.005 4.120 0.000 0.000 0.243 17 V C 1.823 177.770 176.094 -0.246 0.000 1.036 17 V CA 1.932 64.046 62.300 -0.310 0.000 1.020 17 V CB -0.738 30.569 31.823 -0.859 0.000 0.657 17 V HN 0.611 nan 8.190 nan 0.000 0.453 18 G N 0.378 109.043 108.800 -0.226 0.000 2.677 18 G HA2 -0.402 3.558 3.960 0.000 0.000 0.321 18 G HA3 -0.402 3.558 3.960 0.000 0.000 0.321 18 G C 1.168 175.978 174.900 -0.150 0.000 1.181 18 G CA 0.846 45.867 45.100 -0.132 0.000 0.965 18 G HN 1.184 nan 8.290 nan 0.000 0.548 19 A N -1.048 121.684 122.820 -0.147 0.000 2.195 19 A HA 0.353 4.673 4.320 0.000 0.000 0.210 19 A C 1.641 178.992 177.584 -0.389 0.000 1.165 19 A CA 1.411 53.308 52.037 -0.234 0.000 0.806 19 A CB -0.219 18.637 19.000 -0.239 0.000 0.847 19 A HN 0.725 nan 8.150 nan 0.000 0.482 20 H N -0.622 118.169 119.070 -0.466 0.000 2.539 20 H HA 0.234 4.790 4.556 0.000 0.000 0.267 20 H C 2.257 177.034 175.328 -0.918 0.000 0.982 20 H CA 0.503 56.088 56.048 -0.771 0.000 1.146 20 H CB 0.092 29.153 29.762 -1.169 0.000 1.382 20 H HN 0.555 nan 8.280 nan 0.000 0.577 21 A N 1.061 123.591 122.820 -0.483 0.000 1.909 21 A HA -0.253 4.067 4.320 0.000 0.000 0.221 21 A C 2.686 180.169 177.584 -0.169 0.000 1.223 21 A CA 2.203 54.067 52.037 -0.288 0.000 0.658 21 A CB -1.123 17.810 19.000 -0.113 0.000 0.831 21 A HN 0.496 nan 8.150 nan 0.000 0.462 22 G N -1.748 106.953 108.800 -0.165 0.000 2.539 22 G HA2 -0.034 3.926 3.960 0.000 0.000 0.215 22 G HA3 -0.034 3.926 3.960 0.000 0.000 0.215 22 G C 1.400 176.250 174.900 -0.083 0.000 1.141 22 G CA 0.867 45.917 45.100 -0.084 0.000 0.806 22 G HN 0.655 nan 8.290 nan 0.000 0.533 23 E N -0.414 119.693 120.200 -0.155 0.000 2.077 23 E HA -0.164 4.186 4.350 0.000 0.000 0.193 23 E C 1.883 178.494 176.600 0.018 0.000 0.989 23 E CA 0.937 57.277 56.400 -0.100 0.000 0.800 23 E CB -0.086 29.522 29.700 -0.153 0.000 0.746 23 E HN 0.484 nan 8.360 nan 0.000 0.452 24 Y N -0.236 119.999 120.300 -0.109 0.000 2.206 24 Y HA 0.108 4.658 4.550 0.000 0.000 0.292 24 Y C 2.527 178.416 175.900 -0.018 0.000 1.123 24 Y CA 0.799 58.836 58.100 -0.106 0.000 1.142 24 Y CB -1.287 37.085 38.460 -0.147 0.000 1.006 24 Y HN 0.109 nan 8.280 nan 0.000 0.518 25 G N 0.023 108.922 108.800 0.164 0.000 2.476 25 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 25 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 25 G C 1.887 176.813 174.900 0.044 0.000 1.164 25 G CA 1.526 46.688 45.100 0.105 0.000 0.768 25 G HN 0.467 nan 8.290 nan 0.000 0.560 26 A N 0.046 122.889 122.820 0.037 0.000 2.021 26 A HA 0.180 4.500 4.320 0.000 0.000 0.216 26 A C 2.100 179.701 177.584 0.029 0.000 1.163 26 A CA 1.675 53.728 52.037 0.027 0.000 0.676 26 A CB -0.249 18.761 19.000 0.017 0.000 0.818 26 A HN 0.494 nan 8.150 nan 0.000 0.453 27 E N 0.329 120.563 120.200 0.056 0.000 2.047 27 E HA -0.107 4.243 4.350 0.000 0.000 0.191 27 E C 2.164 178.772 176.600 0.013 0.000 0.987 27 E CA 0.982 57.421 56.400 0.065 0.000 0.799 27 E CB -0.274 29.499 29.700 0.121 0.000 0.752 27 E HN 0.480 nan 8.360 nan 0.000 0.449 28 A N 1.490 124.317 122.820 0.011 0.000 1.903 28 A HA -0.234 4.086 4.320 0.000 0.000 0.219 28 A C 2.254 179.760 177.584 -0.130 0.000 1.191 28 A CA 1.695 53.711 52.037 -0.034 0.000 0.638 28 A CB -0.931 18.075 19.000 0.011 0.000 0.823 28 A HN 0.351 nan 8.150 nan 0.000 0.451 29 L N -1.237 119.877 121.223 -0.182 0.000 1.994 29 L HA -0.235 4.105 4.340 0.000 0.000 0.208 29 L C 2.736 179.235 176.870 -0.619 0.000 1.071 29 L CA 2.003 56.561 54.840 -0.469 0.000 0.745 29 L CB -0.598 41.287 42.059 -0.291 0.000 0.892 29 L HN 0.597 nan 8.230 nan 0.000 0.431 30 E N 0.163 120.257 120.200 -0.177 0.000 2.097 30 E HA -0.269 4.081 4.350 0.000 0.000 0.196 30 E C 2.352 178.937 176.600 -0.026 0.000 1.000 30 E CA 1.324 57.738 56.400 0.023 0.000 0.804 30 E CB 0.080 29.848 29.700 0.113 0.000 0.740 30 E HN 0.318 nan 8.360 nan 0.000 0.454 31 R N -0.081 120.378 120.500 -0.067 0.000 2.083 31 R HA -0.173 4.167 4.340 0.000 0.000 0.237 31 R C 2.573 178.826 176.300 -0.078 0.000 1.137 31 R CA 1.896 57.955 56.100 -0.068 0.000 0.951 31 R CB -0.365 29.895 30.300 -0.068 0.000 0.851 31 R HN 0.330 nan 8.270 nan 0.000 0.434 32 M N -0.064 119.468 119.600 -0.113 0.000 2.065 32 M HA -0.207 4.273 4.480 0.000 0.000 0.259 32 M C 1.573 177.911 176.300 0.063 0.000 1.069 32 M CA 1.880 57.181 55.300 0.002 0.000 1.110 32 M CB -0.090 32.410 32.600 -0.167 0.000 1.328 32 M HN 0.043 nan 8.290 nan 0.000 0.405 33 F N 0.211 120.212 119.950 0.085 0.000 2.234 33 F HA -0.123 4.404 4.527 0.000 0.000 0.299 33 F C 2.029 177.849 175.800 0.033 0.000 1.087 33 F CA 1.054 59.097 58.000 0.073 0.000 1.340 33 F CB -0.956 38.066 39.000 0.036 0.000 1.031 33 F HN 0.158 nan 8.300 nan 0.000 0.500 34 L N -1.476 119.834 121.223 0.146 0.000 2.127 34 L HA -0.088 4.252 4.340 0.000 0.000 0.203 34 L C 2.427 179.239 176.870 -0.096 0.000 1.080 34 L CA 0.769 55.631 54.840 0.037 0.000 0.768 34 L CB -0.634 41.437 42.059 0.020 0.000 0.924 34 L HN -0.050 nan 8.230 nan 0.000 0.444 35 S N -0.373 115.166 115.700 -0.269 0.000 2.368 35 S HA -0.035 4.435 4.470 0.000 0.000 0.224 35 S C 0.302 174.400 174.600 -0.837 0.000 1.029 35 S CA 1.144 58.923 58.200 -0.703 0.000 0.988 35 S CB -0.098 62.389 63.200 -1.187 0.000 0.838 35 S HN 0.229 nan 8.310 nan 0.000 0.462 36 F N 0.284 120.299 119.950 0.109 0.000 2.691 36 F HA 0.392 4.919 4.527 0.000 0.000 0.371 36 F C -2.457 173.439 175.800 0.159 0.000 1.159 36 F CA -2.161 55.910 58.000 0.119 0.000 1.174 36 F CB 1.287 40.355 39.000 0.114 0.000 1.419 36 F HN -0.075 nan 8.300 nan 0.000 0.514 37 P HA -0.139 nan 4.420 nan 0.000 0.225 37 P C 1.708 179.137 177.300 0.214 0.000 1.148 37 P CA 1.384 64.606 63.100 0.203 0.000 0.779 37 P CB -0.094 31.680 31.700 0.123 0.000 0.780 38 T N -3.513 111.178 114.554 0.228 0.000 2.833 38 T HA -0.173 4.177 4.350 0.000 0.000 0.269 38 T C 1.767 176.627 174.700 0.268 0.000 1.054 38 T CA 1.956 64.174 62.100 0.198 0.000 1.135 38 T CB -1.855 67.115 68.868 0.171 0.000 0.869 38 T HN 0.233 nan 8.240 nan 0.000 0.466 39 T N 0.412 115.187 114.554 0.368 0.000 2.881 39 T HA -0.032 4.318 4.350 0.000 0.000 0.270 39 T C 1.845 176.895 174.700 0.583 0.000 1.068 39 T CA 0.894 63.296 62.100 0.503 0.000 1.131 39 T CB -0.523 68.626 68.868 0.468 0.000 0.871 39 T HN 0.434 nan 8.240 nan 0.000 0.479 40 K N 1.178 121.819 120.400 0.402 0.000 2.211 40 K HA -0.108 4.212 4.320 0.000 0.000 0.204 40 K C 2.705 179.409 176.600 0.174 0.000 1.047 40 K CA 1.745 58.148 56.287 0.193 0.000 0.935 40 K CB -0.585 31.936 32.500 0.035 0.000 0.728 40 K HN 0.726 nan 8.250 nan 0.000 0.452 41 T N -1.882 112.746 114.554 0.125 0.000 2.977 41 T HA -0.164 4.186 4.350 0.000 0.000 0.271 41 T C 1.647 176.271 174.700 -0.126 0.000 1.105 41 T CA 0.912 62.992 62.100 -0.034 0.000 1.116 41 T CB -0.375 68.420 68.868 -0.121 0.000 0.878 41 T HN 0.218 nan 8.240 nan 0.000 0.509 42 Y N 0.158 120.458 120.300 0.001 0.000 2.516 42 Y HA 0.311 4.861 4.550 0.000 0.000 0.291 42 Y C 0.602 176.195 175.900 -0.511 0.000 1.131 42 Y CA 0.040 58.004 58.100 -0.228 0.000 1.281 42 Y CB 0.024 38.331 38.460 -0.255 0.000 1.013 42 Y HN 0.251 nan 8.280 nan 0.000 0.554 43 F N 0.541 120.480 119.950 -0.017 0.000 2.627 43 F HA 0.311 4.839 4.527 0.000 0.000 0.329 43 F C -1.760 173.934 175.800 -0.177 0.000 1.378 43 F CA -2.244 55.577 58.000 -0.300 0.000 1.134 43 F CB 0.550 39.209 39.000 -0.568 0.000 1.229 43 F HN -0.091 nan 8.300 nan 0.000 0.537 44 P HA -0.133 nan 4.420 nan 0.000 0.229 44 P C 0.734 178.141 177.300 0.180 0.000 1.160 44 P CA 1.434 64.608 63.100 0.123 0.000 0.777 44 P CB -0.246 31.498 31.700 0.074 0.000 0.814 45 H N -3.814 115.293 119.070 0.062 0.000 2.539 45 H HA 0.335 4.891 4.556 0.000 0.000 0.269 45 H C 0.445 176.005 175.328 0.388 0.000 0.980 45 H CA -0.634 55.512 56.048 0.163 0.000 1.152 45 H CB -0.655 29.191 29.762 0.140 0.000 1.407 45 H HN 0.062 nan 8.280 nan 0.000 0.564 46 F N 1.490 121.281 119.950 -0.265 0.000 2.458 46 F HA 0.161 4.688 4.527 0.000 0.000 0.330 46 F C 0.092 175.812 175.800 -0.134 0.000 1.082 46 F CA -1.617 56.247 58.000 -0.227 0.000 0.995 46 F CB 1.489 40.323 39.000 -0.277 0.000 1.170 46 F HN 0.110 nan 8.300 nan 0.000 0.478 47 D N 3.039 123.443 120.400 0.007 0.000 2.317 47 D HA 0.211 4.851 4.640 0.000 0.000 0.252 47 D C -0.105 176.174 176.300 -0.035 0.000 1.174 47 D CA 0.106 54.092 54.000 -0.023 0.000 0.866 47 D CB 0.876 41.646 40.800 -0.050 0.000 1.127 47 D HN 0.436 nan 8.370 nan 0.000 0.467 48 L N 2.414 123.608 121.223 -0.050 0.000 2.910 48 L HA 0.230 4.570 4.340 0.000 0.000 0.252 48 L C 0.755 177.618 176.870 -0.012 0.000 1.195 48 L CA -0.386 54.399 54.840 -0.092 0.000 1.003 48 L CB 0.168 42.053 42.059 -0.291 0.000 1.328 48 L HN 0.229 nan 8.230 nan 0.000 0.540 49 S N -0.787 114.915 115.700 0.004 0.000 2.584 49 S HA -0.026 4.444 4.470 0.000 0.000 0.270 49 S C 1.248 175.890 174.600 0.070 0.000 1.346 49 S CA -0.178 58.048 58.200 0.043 0.000 1.018 49 S CB 0.926 64.144 63.200 0.029 0.000 0.899 49 S HN 0.414 nan 8.310 nan 0.000 0.542 50 H N 2.315 121.401 119.070 0.027 0.000 2.289 50 H HA -0.139 4.417 4.556 0.000 0.000 0.294 50 H C 1.935 177.278 175.328 0.024 0.000 1.095 50 H CA 2.338 58.405 56.048 0.033 0.000 1.256 50 H CB -0.684 29.093 29.762 0.025 0.000 1.359 50 H HN 0.635 nan 8.280 nan 0.000 0.487 51 G N -0.267 108.433 108.800 -0.166 0.000 2.776 51 G HA2 -0.118 3.842 3.960 0.000 0.000 0.209 51 G HA3 -0.118 3.842 3.960 0.000 0.000 0.209 51 G C 0.456 175.267 174.900 -0.148 0.000 1.145 51 G CA 0.442 45.412 45.100 -0.218 0.000 0.791 51 G HN 0.589 nan 8.290 nan 0.000 0.530 52 S N 0.258 115.893 115.700 -0.108 0.000 2.575 52 S HA 0.304 4.774 4.470 0.000 0.000 0.295 52 S C 1.790 176.327 174.600 -0.105 0.000 1.267 52 S CA 0.380 58.526 58.200 -0.090 0.000 1.074 52 S CB 1.019 64.175 63.200 -0.073 0.000 0.829 52 S HN 0.487 nan 8.310 nan 0.000 0.497 53 A N 4.541 127.293 122.820 -0.112 0.000 1.969 53 A HA -0.058 4.262 4.320 0.000 0.000 0.218 53 A C 2.205 179.698 177.584 -0.151 0.000 1.169 53 A CA 1.429 53.399 52.037 -0.112 0.000 0.635 53 A CB -0.616 18.327 19.000 -0.096 0.000 0.810 53 A HN 0.941 nan 8.150 nan 0.000 0.445 54 Q N -0.554 119.095 119.800 -0.252 0.000 2.046 54 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 54 Q C 2.140 177.937 176.000 -0.338 0.000 0.975 54 Q CA 1.638 57.152 55.803 -0.481 0.000 0.836 54 Q CB -0.269 27.902 28.738 -0.945 0.000 0.896 54 Q HN 0.469 nan 8.270 nan 0.000 0.428 55 V N 1.350 121.167 119.914 -0.162 0.000 2.332 55 V HA -0.308 3.812 4.120 0.000 0.000 0.248 55 V C 2.011 178.146 176.094 0.068 0.000 1.055 55 V CA 1.904 64.249 62.300 0.076 0.000 1.038 55 V CB -0.429 31.466 31.823 0.120 0.000 0.651 55 V HN 0.310 nan 8.190 nan 0.000 0.450 56 K N -0.012 120.382 120.400 -0.010 0.000 2.097 56 K HA -0.070 4.250 4.320 0.000 0.000 0.205 56 K C 2.233 178.834 176.600 0.001 0.000 1.050 56 K CA 1.320 57.598 56.287 -0.015 0.000 0.938 56 K CB -0.516 31.954 32.500 -0.050 0.000 0.718 56 K HN 0.568 nan 8.250 nan 0.000 0.442 57 G N 0.136 108.935 108.800 -0.002 0.000 2.394 57 G HA2 -0.271 3.689 3.960 0.000 0.000 0.214 57 G HA3 -0.271 3.689 3.960 0.000 0.000 0.214 57 G C 1.301 176.267 174.900 0.110 0.000 1.176 57 G CA 0.861 45.976 45.100 0.026 0.000 0.786 57 G HN 0.325 nan 8.290 nan 0.000 0.533 58 H N 0.849 119.969 119.070 0.084 0.000 2.423 58 H HA 0.031 4.588 4.556 0.000 0.000 0.297 58 H C 2.628 178.051 175.328 0.159 0.000 1.075 58 H CA 1.697 57.871 56.048 0.211 0.000 1.342 58 H CB -0.534 29.497 29.762 0.448 0.000 1.395 58 H HN 0.225 nan 8.280 nan 0.000 0.530 59 G N 0.476 109.301 108.800 0.041 0.000 2.476 59 G HA2 -0.408 3.552 3.960 0.000 0.000 0.218 59 G HA3 -0.408 3.552 3.960 0.000 0.000 0.218 59 G C 1.779 176.667 174.900 -0.020 0.000 1.164 59 G CA 1.201 46.293 45.100 -0.014 0.000 0.768 59 G HN 0.432 nan 8.290 nan 0.000 0.560 60 K N 0.752 121.151 120.400 -0.001 0.000 2.032 60 K HA -0.070 4.250 4.320 0.000 0.000 0.209 60 K C 2.470 179.088 176.600 0.030 0.000 1.048 60 K CA 1.663 57.957 56.287 0.012 0.000 0.927 60 K CB -0.189 32.317 32.500 0.011 0.000 0.712 60 K HN 0.340 nan 8.250 nan 0.000 0.441 61 K N -0.339 120.071 120.400 0.017 0.000 2.062 61 K HA -0.046 4.274 4.320 0.000 0.000 0.205 61 K C 2.002 178.623 176.600 0.035 0.000 1.051 61 K CA 1.259 57.574 56.287 0.046 0.000 0.941 61 K CB -0.122 32.434 32.500 0.093 0.000 0.719 61 K HN -0.070 nan 8.250 nan 0.000 0.440 62 V N 1.854 121.735 119.914 -0.055 0.000 2.255 62 V HA -0.307 3.813 4.120 0.000 0.000 0.247 62 V C 2.444 178.587 176.094 0.082 0.000 1.051 62 V CA 2.213 64.503 62.300 -0.017 0.000 1.018 62 V CB -0.833 30.933 31.823 -0.094 0.000 0.641 62 V HN 0.396 nan 8.190 nan 0.000 0.445 63 A N -0.029 122.873 122.820 0.136 0.000 1.883 63 A HA -0.268 4.052 4.320 0.000 0.000 0.217 63 A C 1.987 179.769 177.584 0.331 0.000 1.186 63 A CA 2.135 54.363 52.037 0.318 0.000 0.624 63 A CB -0.718 18.447 19.000 0.275 0.000 0.822 63 A HN 0.573 nan 8.150 nan 0.000 0.444 64 D N 0.098 120.618 120.400 0.200 0.000 2.144 64 D HA -0.050 4.590 4.640 0.000 0.000 0.199 64 D C 2.164 178.562 176.300 0.162 0.000 0.984 64 D CA 1.490 55.598 54.000 0.179 0.000 0.834 64 D CB -0.475 40.395 40.800 0.117 0.000 0.955 64 D HN 0.445 nan 8.370 nan 0.000 0.465 65 A N 0.556 123.452 122.820 0.127 0.000 1.969 65 A HA -0.091 4.229 4.320 0.000 0.000 0.218 65 A C 2.362 179.992 177.584 0.078 0.000 1.169 65 A CA 0.724 52.824 52.037 0.104 0.000 0.635 65 A CB -0.632 18.426 19.000 0.096 0.000 0.810 65 A HN 0.189 nan 8.150 nan 0.000 0.445 66 L N -0.671 120.580 121.223 0.046 0.000 2.027 66 L HA -0.154 4.186 4.340 0.000 0.000 0.206 66 L C 2.821 179.599 176.870 -0.152 0.000 1.074 66 L CA 1.764 56.533 54.840 -0.118 0.000 0.745 66 L CB -0.949 40.869 42.059 -0.400 0.000 0.898 66 L HN 0.376 nan 8.230 nan 0.000 0.433 67 T N -0.759 113.857 114.554 0.103 0.000 2.720 67 T HA -0.226 4.124 4.350 0.000 0.000 0.268 67 T C 1.690 176.484 174.700 0.156 0.000 1.037 67 T CA 1.735 63.984 62.100 0.248 0.000 1.144 67 T CB -0.459 68.655 68.868 0.410 0.000 0.864 67 T HN 0.255 nan 8.240 nan 0.000 0.444 68 N N 1.767 120.569 118.700 0.169 0.000 2.061 68 N HA -0.108 4.632 4.740 0.000 0.000 0.193 68 N C 1.959 177.640 175.510 0.286 0.000 1.030 68 N CA 1.842 55.023 53.050 0.218 0.000 0.856 68 N CB -0.657 37.937 38.487 0.179 0.000 1.023 68 N HN 0.418 nan 8.380 nan 0.000 0.424 69 A N -0.111 122.827 122.820 0.196 0.000 1.933 69 A HA -0.051 4.269 4.320 0.000 0.000 0.218 69 A C 2.481 180.231 177.584 0.278 0.000 1.175 69 A CA 1.504 53.673 52.037 0.220 0.000 0.628 69 A CB -0.784 18.290 19.000 0.124 0.000 0.814 69 A HN 0.185 nan 8.150 nan 0.000 0.444 70 V N -0.270 119.742 119.914 0.163 0.000 2.407 70 V HA -0.246 3.874 4.120 0.000 0.000 0.248 70 V C 2.941 179.028 176.094 -0.011 0.000 1.055 70 V CA 1.890 64.178 62.300 -0.019 0.000 1.049 70 V CB -1.024 30.692 31.823 -0.179 0.000 0.662 70 V HN 0.608 nan 8.190 nan 0.000 0.455 71 A N -0.947 121.848 122.820 -0.042 0.000 2.066 71 A HA -0.118 4.202 4.320 0.000 0.000 0.218 71 A C 1.552 178.860 177.584 -0.459 0.000 1.157 71 A CA 1.278 53.166 52.037 -0.249 0.000 0.670 71 A CB -0.474 18.330 19.000 -0.327 0.000 0.804 71 A HN 0.753 nan 8.150 nan 0.000 0.453 72 H N -2.335 116.771 119.070 0.059 0.000 2.567 72 H HA 0.268 4.824 4.556 0.000 0.000 0.267 72 H C 1.191 176.553 175.328 0.057 0.000 1.148 72 H CA 0.138 56.216 56.048 0.049 0.000 1.031 72 H CB 0.346 30.133 29.762 0.042 0.000 1.691 72 H HN 0.108 nan 8.280 nan 0.000 0.588 73 V N 0.678 120.676 119.914 0.141 0.000 2.418 73 V HA -0.333 3.787 4.120 0.000 0.000 0.258 73 V C 1.379 177.531 176.094 0.097 0.000 1.088 73 V CA 2.351 64.742 62.300 0.152 0.000 1.091 73 V CB -0.049 31.851 31.823 0.129 0.000 0.669 73 V HN 0.586 nan 8.190 nan 0.000 0.461 74 D N -0.858 119.586 120.400 0.074 0.000 2.347 74 D HA 0.033 4.673 4.640 0.000 0.000 0.215 74 D C 0.511 176.835 176.300 0.040 0.000 0.976 74 D CA 1.081 55.109 54.000 0.048 0.000 0.884 74 D CB 0.158 40.981 40.800 0.038 0.000 0.915 74 D HN 0.692 nan 8.370 nan 0.000 0.526 75 D N -0.883 119.551 120.400 0.056 0.000 3.171 75 D HA 0.077 4.717 4.640 0.000 0.000 0.240 75 D C 0.904 177.218 176.300 0.024 0.000 1.432 75 D CA -0.056 53.956 54.000 0.022 0.000 0.892 75 D CB 0.061 40.869 40.800 0.013 0.000 1.499 75 D HN -0.246 nan 8.370 nan 0.000 0.597 76 M N 0.572 120.178 119.600 0.010 0.000 2.296 76 M HA 0.073 4.553 4.480 0.000 0.000 0.265 76 M C -1.012 175.265 176.300 -0.037 0.000 1.064 76 M CA 0.968 56.268 55.300 -0.001 0.000 1.109 76 M CB -0.793 31.792 32.600 -0.026 0.000 1.396 76 M HN 0.244 nan 8.290 nan 0.000 0.430 77 P HA -0.168 nan 4.420 nan 0.000 0.216 77 P C 0.881 178.200 177.300 0.031 0.000 1.150 77 P CA 1.275 64.268 63.100 -0.177 0.000 0.843 77 P CB -0.172 31.291 31.700 -0.394 0.000 0.787 78 N N -1.012 117.691 118.700 0.006 0.000 2.250 78 N HA -0.044 4.696 4.740 0.000 0.000 0.181 78 N C 1.643 177.144 175.510 -0.016 0.000 1.017 78 N CA 1.268 54.334 53.050 0.025 0.000 0.866 78 N CB -0.398 38.087 38.487 -0.004 0.000 0.985 78 N HN 0.061 nan 8.380 nan 0.000 0.429 79 A N 0.757 123.535 122.820 -0.071 0.000 2.066 79 A HA 0.062 4.382 4.320 0.000 0.000 0.218 79 A C 1.697 179.249 177.584 -0.053 0.000 1.157 79 A CA 0.734 52.675 52.037 -0.161 0.000 0.670 79 A CB -0.124 18.705 19.000 -0.284 0.000 0.804 79 A HN 0.201 nan 8.150 nan 0.000 0.453 80 L N -0.394 120.839 121.223 0.017 0.000 3.066 80 L HA 0.132 4.472 4.340 0.000 0.000 0.265 80 L C 1.473 178.401 176.870 0.097 0.000 1.232 80 L CA 0.108 54.981 54.840 0.056 0.000 1.031 80 L CB 0.283 42.371 42.059 0.048 0.000 1.379 80 L HN 0.191 nan 8.230 nan 0.000 0.563 81 S N 1.186 116.942 115.700 0.092 0.000 2.383 81 S HA -0.186 4.284 4.470 0.000 0.000 0.229 81 S C 2.216 176.784 174.600 -0.055 0.000 1.030 81 S CA 1.390 59.612 58.200 0.035 0.000 1.002 81 S CB -0.053 63.162 63.200 0.026 0.000 0.829 81 S HN 0.542 nan 8.310 nan 0.000 0.467 82 A N 0.959 123.767 122.820 -0.020 0.000 2.014 82 A HA 0.160 4.480 4.320 0.000 0.000 0.218 82 A C 1.991 179.582 177.584 0.012 0.000 1.163 82 A CA 0.731 52.749 52.037 -0.031 0.000 0.652 82 A CB -0.396 18.599 19.000 -0.008 0.000 0.808 82 A HN 0.360 nan 8.150 nan 0.000 0.449 83 L N -0.602 120.669 121.223 0.079 0.000 2.131 83 L HA -0.013 4.327 4.340 0.000 0.000 0.206 83 L C 2.752 179.784 176.870 0.270 0.000 1.087 83 L CA 2.034 57.000 54.840 0.210 0.000 0.767 83 L CB -0.918 41.260 42.059 0.198 0.000 0.917 83 L HN 0.433 nan 8.230 nan 0.000 0.441 84 S N -1.037 114.734 115.700 0.118 0.000 2.355 84 S HA -0.195 4.275 4.470 0.000 0.000 0.222 84 S C 1.835 176.446 174.600 0.019 0.000 1.031 84 S CA 1.364 59.609 58.200 0.076 0.000 0.993 84 S CB -0.245 62.941 63.200 -0.023 0.000 0.859 84 S HN 0.439 nan 8.310 nan 0.000 0.453 85 D N 0.655 120.934 120.400 -0.202 0.000 2.123 85 D HA -0.118 4.522 4.640 0.000 0.000 0.196 85 D C 1.942 178.164 176.300 -0.131 0.000 0.992 85 D CA 1.323 55.065 54.000 -0.430 0.000 0.833 85 D CB -0.245 40.292 40.800 -0.438 0.000 0.954 85 D HN 0.394 nan 8.370 nan 0.000 0.455 86 L N 0.102 121.295 121.223 -0.050 0.000 2.056 86 L HA -0.129 4.211 4.340 0.000 0.000 0.207 86 L C 1.968 178.804 176.870 -0.057 0.000 1.078 86 L CA 1.899 56.694 54.840 -0.075 0.000 0.749 86 L CB -0.431 41.545 42.059 -0.138 0.000 0.901 86 L HN 0.008 nan 8.230 nan 0.000 0.433 87 H N -1.112 118.015 119.070 0.095 0.000 2.370 87 H HA 0.257 4.813 4.556 0.000 0.000 0.304 87 H C 2.090 177.503 175.328 0.141 0.000 1.055 87 H CA 1.172 57.306 56.048 0.144 0.000 1.373 87 H CB -0.241 29.685 29.762 0.273 0.000 1.423 87 H HN 0.432 nan 8.280 nan 0.000 0.533 88 A N 0.283 123.262 122.820 0.265 0.000 1.898 88 A HA -0.099 4.221 4.320 0.000 0.000 0.214 88 A C 1.669 179.335 177.584 0.137 0.000 1.183 88 A CA 1.258 53.400 52.037 0.175 0.000 0.622 88 A CB -0.380 18.703 19.000 0.138 0.000 0.824 88 A HN 0.497 nan 8.150 nan 0.000 0.444 89 H N -1.466 117.604 119.070 0.001 0.000 2.370 89 H HA 0.083 4.639 4.556 0.000 0.000 0.304 89 H C 2.026 177.346 175.328 -0.014 0.000 1.055 89 H CA 1.243 57.280 56.048 -0.019 0.000 1.373 89 H CB 0.223 29.958 29.762 -0.045 0.000 1.423 89 H HN 0.400 nan 8.280 nan 0.000 0.533 90 K N 1.089 121.560 120.400 0.118 0.000 2.141 90 K HA 0.044 4.364 4.320 0.000 0.000 0.202 90 K C 2.024 178.635 176.600 0.018 0.000 1.045 90 K CA 0.247 56.556 56.287 0.037 0.000 0.971 90 K CB 0.304 32.797 32.500 -0.011 0.000 0.795 90 K HN 0.085 nan 8.250 nan 0.000 0.459 91 L N 0.294 121.530 121.223 0.021 0.000 2.418 91 L HA 0.110 4.450 4.340 0.000 0.000 0.218 91 L C 0.506 177.456 176.870 0.132 0.000 1.125 91 L CA 0.139 55.004 54.840 0.042 0.000 0.835 91 L CB -0.102 41.957 42.059 0.000 0.000 0.953 91 L HN 0.173 nan 8.230 nan 0.000 0.454 92 R N -0.179 120.397 120.500 0.127 0.000 3.416 92 R HA -0.137 4.203 4.340 0.000 0.000 0.263 92 R C -0.553 175.884 176.300 0.228 0.000 1.053 92 R CA 0.159 56.342 56.100 0.138 0.000 0.705 92 R CB -2.175 28.177 30.300 0.086 0.000 1.124 92 R HN 0.052 nan 8.270 nan 0.000 0.444 93 V N 1.237 121.306 119.914 0.259 0.000 2.509 93 V HA -0.059 4.061 4.120 0.000 0.000 0.297 93 V C 1.137 177.383 176.094 0.252 0.000 1.014 93 V CA 0.250 62.691 62.300 0.234 0.000 1.127 93 V CB 0.701 32.574 31.823 0.083 0.000 0.925 93 V HN 0.253 nan 8.190 nan 0.000 0.480 94 D N 8.537 129.112 120.400 0.291 0.000 2.434 94 D HA 0.034 4.674 4.640 0.000 0.000 0.252 94 D C -1.293 175.131 176.300 0.207 0.000 1.185 94 D CA -1.431 52.695 54.000 0.211 0.000 0.886 94 D CB 1.761 42.689 40.800 0.212 0.000 1.148 94 D HN 0.304 nan 8.370 nan 0.000 0.483 95 P HA -0.138 nan 4.420 nan 0.000 0.226 95 P C 1.546 178.948 177.300 0.170 0.000 1.146 95 P CA 0.180 63.395 63.100 0.191 0.000 0.773 95 P CB 0.242 31.957 31.700 0.025 0.000 0.772 96 V N 0.363 120.340 119.914 0.104 0.000 2.568 96 V HA -0.272 3.848 4.120 0.000 0.000 0.253 96 V C 1.666 177.773 176.094 0.022 0.000 1.072 96 V CA 2.194 64.522 62.300 0.046 0.000 1.084 96 V CB -1.284 30.552 31.823 0.022 0.000 0.676 96 V HN 0.117 nan 8.190 nan 0.000 0.469 97 N N -0.632 118.099 118.700 0.051 0.000 2.270 97 N HA -0.051 4.689 4.740 0.000 0.000 0.181 97 N C 1.549 176.975 175.510 -0.139 0.000 1.016 97 N CA 1.402 54.412 53.050 -0.067 0.000 0.870 97 N CB -0.275 38.124 38.487 -0.146 0.000 0.979 97 N HN 0.529 nan 8.380 nan 0.000 0.431 98 F N 1.455 121.358 119.950 -0.078 0.000 2.234 98 F HA 0.012 4.539 4.527 0.000 0.000 0.299 98 F C 2.062 177.826 175.800 -0.060 0.000 1.087 98 F CA 0.911 58.865 58.000 -0.077 0.000 1.340 98 F CB -0.009 38.936 39.000 -0.091 0.000 1.031 98 F HN -0.068 nan 8.300 nan 0.000 0.500 99 K N 0.243 120.708 120.400 0.109 0.000 2.097 99 K HA -0.133 4.187 4.320 0.000 0.000 0.206 99 K C 1.968 178.566 176.600 -0.004 0.000 1.049 99 K CA 1.243 57.552 56.287 0.038 0.000 0.933 99 K CB -0.389 32.108 32.500 -0.006 0.000 0.717 99 K HN 0.311 nan 8.250 nan 0.000 0.442 100 L N 0.434 121.594 121.223 -0.105 0.000 2.027 100 L HA -0.176 4.164 4.340 0.000 0.000 0.206 100 L C 2.438 179.315 176.870 0.012 0.000 1.074 100 L CA 0.553 55.272 54.840 -0.202 0.000 0.745 100 L CB -0.482 41.278 42.059 -0.498 0.000 0.898 100 L HN 0.117 nan 8.230 nan 0.000 0.433 101 L N -0.328 120.878 121.223 -0.027 0.000 2.017 101 L HA -0.178 4.162 4.340 0.000 0.000 0.208 101 L C 2.672 179.563 176.870 0.036 0.000 1.073 101 L CA 1.753 56.581 54.840 -0.020 0.000 0.745 101 L CB -0.528 41.467 42.059 -0.107 0.000 0.894 101 L HN 0.112 nan 8.230 nan 0.000 0.432 102 S N -1.276 114.462 115.700 0.063 0.000 2.365 102 S HA -0.308 4.162 4.470 0.000 0.000 0.225 102 S C 1.981 176.671 174.600 0.151 0.000 1.039 102 S CA 1.556 59.819 58.200 0.106 0.000 1.033 102 S CB -0.792 62.476 63.200 0.113 0.000 0.887 102 S HN 0.692 nan 8.310 nan 0.000 0.447 103 H N 0.124 119.239 119.070 0.074 0.000 2.352 103 H HA -0.125 4.431 4.556 0.000 0.000 0.299 103 H C 1.995 177.379 175.328 0.094 0.000 1.097 103 H CA 1.759 57.868 56.048 0.101 0.000 1.311 103 H CB -0.304 29.524 29.762 0.110 0.000 1.377 103 H HN 0.415 nan 8.280 nan 0.000 0.504 104 C N 0.789 120.063 119.300 -0.044 0.000 2.432 104 C HA -0.084 4.376 4.460 0.000 0.000 0.280 104 C C 2.809 177.747 174.990 -0.088 0.000 1.353 104 C CA 0.061 59.008 59.018 -0.118 0.000 1.766 104 C CB -0.941 26.796 27.740 -0.005 0.000 1.924 104 C HN 0.482 nan 8.230 nan 0.000 0.509 105 L N 0.395 121.612 121.223 -0.009 0.000 2.109 105 L HA -0.018 4.322 4.340 0.000 0.000 0.207 105 L C 2.303 179.177 176.870 0.007 0.000 1.086 105 L CA 1.645 56.513 54.840 0.048 0.000 0.760 105 L CB -1.191 40.943 42.059 0.125 0.000 0.910 105 L HN 0.335 nan 8.230 nan 0.000 0.437 106 L N -2.033 119.184 121.223 -0.010 0.000 2.156 106 L HA -0.117 4.223 4.340 0.000 0.000 0.208 106 L C 2.419 179.063 176.870 -0.377 0.000 1.095 106 L CA 0.287 55.072 54.840 -0.091 0.000 0.770 106 L CB -0.595 41.534 42.059 0.117 0.000 0.914 106 L HN 0.013 nan 8.230 nan 0.000 0.439 107 V N -0.356 119.363 119.914 -0.325 0.000 2.343 107 V HA -0.279 3.841 4.120 0.000 0.000 0.247 107 V C 2.575 178.469 176.094 -0.333 0.000 1.051 107 V CA 2.386 64.475 62.300 -0.353 0.000 1.036 107 V CB -0.808 30.806 31.823 -0.349 0.000 0.654 107 V HN 0.477 nan 8.190 nan 0.000 0.451 108 T N 0.530 114.935 114.554 -0.248 0.000 2.708 108 T HA -0.124 4.226 4.350 0.000 0.000 0.266 108 T C 1.874 176.370 174.700 -0.339 0.000 1.037 108 T CA 1.541 63.523 62.100 -0.197 0.000 1.146 108 T CB -0.300 68.503 68.868 -0.109 0.000 0.865 108 T HN 0.312 nan 8.240 nan 0.000 0.435 109 L N 0.680 121.667 121.223 -0.393 0.000 2.141 109 L HA -0.022 4.319 4.340 0.000 0.000 0.209 109 L C 3.045 179.549 176.870 -0.610 0.000 1.094 109 L CA 0.955 55.531 54.840 -0.440 0.000 0.763 109 L CB -0.700 41.236 42.059 -0.205 0.000 0.908 109 L HN 0.243 nan 8.230 nan 0.000 0.437 110 A N 0.308 122.533 122.820 -0.992 0.000 1.877 110 A HA -0.154 4.166 4.320 0.000 0.000 0.216 110 A C 2.522 179.834 177.584 -0.454 0.000 1.186 110 A CA 1.766 53.223 52.037 -0.968 0.000 0.620 110 A CB -0.663 17.711 19.000 -1.042 0.000 0.822 110 A HN 0.380 nan 8.150 nan 0.000 0.443 111 A N -1.918 120.648 122.820 -0.424 0.000 1.968 111 A HA -0.104 4.216 4.320 0.000 0.000 0.217 111 A C 2.048 179.347 177.584 -0.476 0.000 1.169 111 A CA 1.478 53.276 52.037 -0.398 0.000 0.638 111 A CB -0.634 18.114 19.000 -0.419 0.000 0.812 111 A HN 0.669 nan 8.150 nan 0.000 0.446 112 H N -1.321 117.540 119.070 -0.350 0.000 2.476 112 H HA 0.289 4.845 4.556 0.000 0.000 0.292 112 H C 0.100 175.270 175.328 -0.264 0.000 1.019 112 H CA 0.693 56.536 56.048 -0.341 0.000 1.330 112 H CB 0.276 29.666 29.762 -0.621 0.000 1.451 112 H HN 0.302 nan 8.280 nan 0.000 0.535 113 L N 2.852 123.976 121.223 -0.165 0.000 2.679 113 L HA 0.213 4.553 4.340 0.000 0.000 0.238 113 L C -1.839 175.007 176.870 -0.040 0.000 1.330 113 L CA -1.269 53.516 54.840 -0.092 0.000 0.935 113 L CB 1.456 43.463 42.059 -0.086 0.000 1.243 113 L HN -0.023 nan 8.230 nan 0.000 0.484 114 P HA -0.080 nan 4.420 nan 0.000 0.222 114 P C 1.431 178.767 177.300 0.059 0.000 1.153 114 P CA 0.793 63.901 63.100 0.014 0.000 0.798 114 P CB 0.530 32.216 31.700 -0.023 0.000 0.796 115 A N 0.142 122.981 122.820 0.033 0.000 2.015 115 A HA -0.140 4.180 4.320 0.000 0.000 0.219 115 A C 2.172 179.786 177.584 0.051 0.000 1.163 115 A CA 1.466 53.524 52.037 0.035 0.000 0.646 115 A CB -0.929 18.081 19.000 0.017 0.000 0.806 115 A HN 0.058 nan 8.150 nan 0.000 0.448 116 E N -1.457 118.784 120.200 0.069 0.000 2.250 116 E HA 0.109 4.459 4.350 0.000 0.000 0.192 116 E C 0.069 176.756 176.600 0.146 0.000 0.986 116 E CA 0.068 56.521 56.400 0.088 0.000 0.849 116 E CB -0.150 29.599 29.700 0.081 0.000 0.797 116 E HN 0.464 nan 8.360 nan 0.000 0.482 117 F N 2.095 122.037 119.950 -0.013 0.000 2.705 117 F HA 0.112 4.639 4.527 0.000 0.000 0.355 117 F C 0.332 176.147 175.800 0.026 0.000 1.172 117 F CA -0.290 57.705 58.000 -0.009 0.000 1.332 117 F CB -0.729 38.237 39.000 -0.057 0.000 1.621 117 F HN -0.218 nan 8.300 nan 0.000 0.605 118 T N -0.210 114.311 114.554 -0.054 0.000 2.828 118 T HA 0.230 4.580 4.350 0.000 0.000 0.290 118 T C -1.531 173.076 174.700 -0.155 0.000 1.019 118 T CA -1.632 60.429 62.100 -0.066 0.000 1.031 118 T CB 1.357 70.208 68.868 -0.030 0.000 1.001 118 T HN 0.058 nan 8.240 nan 0.000 0.531 119 P HA -0.065 nan 4.420 nan 0.000 0.216 119 P C 1.613 178.843 177.300 -0.116 0.000 1.150 119 P CA 1.599 64.634 63.100 -0.108 0.000 0.843 119 P CB -0.296 31.360 31.700 -0.073 0.000 0.787 120 A N -1.016 121.756 122.820 -0.081 0.000 1.930 120 A HA -0.109 4.211 4.320 0.000 0.000 0.217 120 A C 2.298 179.850 177.584 -0.052 0.000 1.175 120 A CA 1.572 53.574 52.037 -0.059 0.000 0.627 120 A CB -1.469 17.508 19.000 -0.038 0.000 0.815 120 A HN 0.049 nan 8.150 nan 0.000 0.443 121 V N -1.005 118.867 119.914 -0.070 0.000 2.379 121 V HA -0.200 3.920 4.120 0.000 0.000 0.243 121 V C 2.308 178.362 176.094 -0.067 0.000 1.035 121 V CA 1.893 64.164 62.300 -0.048 0.000 1.035 121 V CB -1.011 30.797 31.823 -0.026 0.000 0.673 121 V HN 0.840 nan 8.190 nan 0.000 0.457 122 H N 0.505 119.315 119.070 -0.433 0.000 2.292 122 H HA -0.298 4.258 4.556 0.000 0.000 0.292 122 H C 2.227 177.456 175.328 -0.164 0.000 1.100 122 H CA 1.896 57.612 56.048 -0.555 0.000 1.238 122 H CB 0.065 29.352 29.762 -0.792 0.000 1.355 122 H HN 0.425 nan 8.280 nan 0.000 0.484 123 A N -0.093 122.707 122.820 -0.033 0.000 1.877 123 A HA -0.180 4.140 4.320 0.000 0.000 0.216 123 A C 2.626 180.230 177.584 0.033 0.000 1.186 123 A CA 1.843 53.849 52.037 -0.052 0.000 0.620 123 A CB -0.819 18.131 19.000 -0.084 0.000 0.822 123 A HN 0.509 nan 8.150 nan 0.000 0.443 124 S N -0.312 115.411 115.700 0.039 0.000 2.356 124 S HA -0.110 4.360 4.470 0.000 0.000 0.223 124 S C 1.819 176.502 174.600 0.137 0.000 1.032 124 S CA 1.355 59.596 58.200 0.068 0.000 1.005 124 S CB -0.390 62.833 63.200 0.037 0.000 0.867 124 S HN 0.347 nan 8.310 nan 0.000 0.449 125 L N 1.997 123.314 121.223 0.158 0.000 2.012 125 L HA -0.147 4.193 4.340 0.000 0.000 0.210 125 L C 2.152 179.192 176.870 0.283 0.000 1.073 125 L CA 1.833 56.820 54.840 0.246 0.000 0.748 125 L CB -1.371 40.857 42.059 0.282 0.000 0.891 125 L HN 0.319 nan 8.230 nan 0.000 0.431 126 D N -0.987 119.563 120.400 0.250 0.000 2.123 126 D HA -0.204 4.436 4.640 0.000 0.000 0.196 126 D C 2.148 178.530 176.300 0.135 0.000 0.992 126 D CA 1.331 55.454 54.000 0.205 0.000 0.833 126 D CB 0.189 41.103 40.800 0.190 0.000 0.954 126 D HN 0.237 nan 8.370 nan 0.000 0.455 127 K N -0.692 119.781 120.400 0.122 0.000 2.025 127 K HA -0.114 4.206 4.320 0.000 0.000 0.207 127 K C 2.057 178.712 176.600 0.091 0.000 1.049 127 K CA 0.909 57.245 56.287 0.083 0.000 0.933 127 K CB -0.423 32.119 32.500 0.071 0.000 0.714 127 K HN 0.181 nan 8.250 nan 0.000 0.438 128 F N 2.240 122.194 119.950 0.007 0.000 2.087 128 F HA -0.261 4.266 4.527 0.000 0.000 0.299 128 F C 1.785 177.570 175.800 -0.026 0.000 1.100 128 F CA 1.571 59.562 58.000 -0.015 0.000 1.226 128 F CB -0.324 38.665 39.000 -0.019 0.000 0.983 128 F HN -0.077 nan 8.300 nan 0.000 0.479 129 L N -0.518 120.652 121.223 -0.089 0.000 2.156 129 L HA -0.106 4.234 4.340 0.000 0.000 0.208 129 L C 2.729 179.500 176.870 -0.165 0.000 1.095 129 L CA 0.909 55.637 54.840 -0.187 0.000 0.770 129 L CB -0.998 41.089 42.059 0.045 0.000 0.914 129 L HN 0.275 nan 8.230 nan 0.000 0.439 130 A N -0.841 121.925 122.820 -0.092 0.000 1.930 130 A HA -0.165 4.155 4.320 0.000 0.000 0.217 130 A C 2.506 180.002 177.584 -0.148 0.000 1.175 130 A CA 1.845 53.832 52.037 -0.083 0.000 0.627 130 A CB -0.496 18.483 19.000 -0.034 0.000 0.815 130 A HN 0.320 nan 8.150 nan 0.000 0.443 131 S N -0.361 115.230 115.700 -0.180 0.000 2.359 131 S HA -0.148 4.322 4.470 0.000 0.000 0.224 131 S C 1.946 176.389 174.600 -0.262 0.000 1.035 131 S CA 1.527 59.607 58.200 -0.200 0.000 1.018 131 S CB -0.482 62.611 63.200 -0.179 0.000 0.876 131 S HN 0.362 nan 8.310 nan 0.000 0.448 132 V N 1.726 121.411 119.914 -0.382 0.000 2.255 132 V HA -0.190 3.930 4.120 0.000 0.000 0.247 132 V C 2.412 178.336 176.094 -0.283 0.000 1.051 132 V CA 2.127 64.215 62.300 -0.354 0.000 1.018 132 V CB -1.059 30.484 31.823 -0.467 0.000 0.641 132 V HN 0.442 nan 8.190 nan 0.000 0.445 133 S N -0.798 114.738 115.700 -0.274 0.000 2.368 133 S HA -0.234 4.236 4.470 0.000 0.000 0.225 133 S C 2.083 176.344 174.600 -0.564 0.000 1.030 133 S CA 1.894 59.813 58.200 -0.468 0.000 0.999 133 S CB -0.567 62.510 63.200 -0.205 0.000 0.844 133 S HN 0.629 nan 8.310 nan 0.000 0.459 134 T N 2.111 116.472 114.554 -0.321 0.000 2.699 134 T HA -0.096 4.254 4.350 0.000 0.000 0.268 134 T C 1.831 176.411 174.700 -0.201 0.000 1.036 134 T CA 1.290 63.249 62.100 -0.235 0.000 1.147 134 T CB -0.374 68.395 68.868 -0.164 0.000 0.862 134 T HN 0.189 nan 8.240 nan 0.000 0.446 135 V N 1.229 121.026 119.914 -0.195 0.000 2.307 135 V HA -0.041 4.079 4.120 0.000 0.000 0.245 135 V C 2.391 178.481 176.094 -0.007 0.000 1.045 135 V CA 1.370 63.616 62.300 -0.091 0.000 1.024 135 V CB -0.482 31.277 31.823 -0.106 0.000 0.651 135 V HN 0.473 nan 8.190 nan 0.000 0.449 136 L N 0.595 121.704 121.223 -0.190 0.000 2.395 136 L HA -0.058 4.282 4.340 0.000 0.000 0.218 136 L C 2.394 179.134 176.870 -0.217 0.000 1.130 136 L CA 1.663 56.392 54.840 -0.184 0.000 0.826 136 L CB -0.900 40.973 42.059 -0.310 0.000 0.941 136 L HN 0.565 nan 8.230 nan 0.000 0.451 137 T N -5.229 109.105 114.554 -0.367 0.000 3.044 137 T HA 0.114 4.464 4.350 0.000 0.000 0.250 137 T C 0.890 175.549 174.700 -0.068 0.000 1.081 137 T CA -0.184 61.769 62.100 -0.246 0.000 1.040 137 T CB 0.163 68.812 68.868 -0.365 0.000 0.962 137 T HN 0.023 nan 8.240 nan 0.000 0.506 138 S N 1.505 117.209 115.700 0.008 0.000 2.554 138 S HA 0.429 4.899 4.470 0.000 0.000 0.278 138 S C -0.255 174.430 174.600 0.143 0.000 1.242 138 S CA -0.839 57.419 58.200 0.096 0.000 1.051 138 S CB 1.205 64.507 63.200 0.170 0.000 0.986 138 S HN 0.306 nan 8.310 nan 0.000 0.502 139 K N 2.710 123.136 120.400 0.044 0.000 2.268 139 K HA 0.218 4.538 4.320 0.000 0.000 0.276 139 K C -0.858 175.789 176.600 0.079 0.000 1.080 139 K CA -0.234 56.025 56.287 -0.048 0.000 0.910 139 K CB 0.359 32.661 32.500 -0.330 0.000 1.163 139 K HN 0.793 nan 8.250 nan 0.000 0.465 140 Y N 0.433 120.799 120.300 0.110 0.000 2.698 140 Y HA 0.455 5.005 4.550 0.000 0.000 0.261 140 Y C -0.045 175.895 175.900 0.067 0.000 1.104 140 Y CA -1.211 56.923 58.100 0.056 0.000 1.145 140 Y CB 0.049 38.523 38.460 0.023 0.000 1.191 140 Y HN 0.234 nan 8.280 nan 0.000 0.564 141 R N 0.000 120.504 120.500 0.007 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.102 56.100 0.004 0.000 0.921 141 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535