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 1y4b_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 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 2 L N 3.348 124.586 121.223 0.024 0.000 2.380 2 L HA 0.556 4.894 4.340 -0.002 0.000 0.273 2 L C 0.876 177.757 176.870 0.019 0.000 1.138 2 L CA 0.263 55.123 54.840 0.033 0.000 0.832 2 L CB 1.493 43.587 42.059 0.058 0.000 1.124 2 L HN 0.958 nan 8.230 nan 0.000 0.454 3 S N 2.366 118.075 115.700 0.014 0.000 2.722 3 S HA 0.455 4.923 4.470 -0.002 0.000 0.292 3 S C -2.011 172.592 174.600 0.004 0.000 1.135 3 S CA -1.378 56.825 58.200 0.006 0.000 1.003 3 S CB 1.801 65.002 63.200 0.002 0.000 1.067 3 S HN 0.342 nan 8.310 nan 0.000 0.546 4 P HA -0.073 nan 4.420 nan 0.000 0.216 4 P C 1.545 178.841 177.300 -0.005 0.000 1.153 4 P CA 2.139 65.238 63.100 -0.002 0.000 0.858 4 P CB -0.215 31.484 31.700 -0.002 0.000 0.789 5 A N -0.427 122.390 122.820 -0.005 0.000 1.930 5 A HA -0.208 4.110 4.320 -0.002 0.000 0.217 5 A C 2.007 179.585 177.584 -0.009 0.000 1.175 5 A CA 1.892 53.924 52.037 -0.007 0.000 0.627 5 A CB -1.307 17.688 19.000 -0.008 0.000 0.815 5 A HN 0.100 nan 8.150 nan 0.000 0.443 6 D N 0.021 120.418 120.400 -0.005 0.000 2.097 6 D HA -0.138 4.501 4.640 -0.002 0.000 0.195 6 D C 1.902 178.189 176.300 -0.021 0.000 0.989 6 D CA 1.479 55.478 54.000 -0.002 0.000 0.827 6 D CB -0.284 40.527 40.800 0.019 0.000 0.966 6 D HN 0.482 nan 8.370 nan 0.000 0.456 7 K N 0.070 120.458 120.400 -0.020 0.000 2.063 7 K HA -0.087 4.231 4.320 -0.002 0.000 0.208 7 K C 2.219 178.788 176.600 -0.052 0.000 1.048 7 K CA 1.236 57.497 56.287 -0.043 0.000 0.928 7 K CB -0.187 32.300 32.500 -0.022 0.000 0.713 7 K HN 0.024 nan 8.250 nan 0.000 0.442 8 T N 0.935 115.470 114.554 -0.030 0.000 2.777 8 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 8 T C 1.470 176.157 174.700 -0.023 0.000 1.040 8 T CA 1.415 63.501 62.100 -0.023 0.000 1.141 8 T CB -0.298 68.562 68.868 -0.013 0.000 0.868 8 T HN 0.333 nan 8.240 nan 0.000 0.444 9 N N 0.277 118.963 118.700 -0.023 0.000 2.120 9 N HA -0.078 4.661 4.740 -0.002 0.000 0.188 9 N C 1.839 177.337 175.510 -0.021 0.000 1.024 9 N CA 0.856 53.896 53.050 -0.016 0.000 0.852 9 N CB -0.113 38.365 38.487 -0.014 0.000 1.003 9 N HN 0.123 nan 8.380 nan 0.000 0.424 10 V N 1.664 121.532 119.914 -0.076 0.000 2.358 10 V HA -0.196 3.923 4.120 -0.002 0.000 0.246 10 V C 2.095 178.134 176.094 -0.091 0.000 1.047 10 V CA 1.528 63.736 62.300 -0.155 0.000 1.035 10 V CB -0.372 31.181 31.823 -0.451 0.000 0.658 10 V HN 0.256 nan 8.190 nan 0.000 0.452 11 K N 0.156 120.506 120.400 -0.083 0.000 2.063 11 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 11 K C 2.298 178.924 176.600 0.045 0.000 1.048 11 K CA 1.574 57.849 56.287 -0.019 0.000 0.928 11 K CB -0.396 32.086 32.500 -0.030 0.000 0.713 11 K HN 0.487 nan 8.250 nan 0.000 0.442 12 A N 1.430 124.268 122.820 0.030 0.000 1.873 12 A HA -0.090 4.229 4.320 -0.002 0.000 0.215 12 A C 2.376 180.002 177.584 0.069 0.000 1.186 12 A CA 1.816 53.877 52.037 0.041 0.000 0.616 12 A CB -0.682 18.334 19.000 0.027 0.000 0.823 12 A HN 0.334 nan 8.150 nan 0.000 0.442 13 A N -1.799 121.077 122.820 0.093 0.000 1.933 13 A HA -0.171 4.147 4.320 -0.002 0.000 0.218 13 A C 2.132 179.817 177.584 0.168 0.000 1.175 13 A CA 1.264 53.381 52.037 0.133 0.000 0.628 13 A CB -0.805 18.297 19.000 0.171 0.000 0.814 13 A HN 0.820 nan 8.150 nan 0.000 0.444 14 W N 0.538 121.831 121.300 -0.011 0.000 2.418 14 W HA -0.091 4.568 4.660 -0.001 0.000 0.292 14 W C 2.151 178.675 176.519 0.008 0.000 1.213 14 W CA 1.207 58.551 57.345 -0.002 0.000 1.283 14 W CB -0.286 29.142 29.460 -0.053 0.000 1.119 14 W HN 0.426 nan 8.180 nan 0.000 0.542 15 G N 0.705 109.567 108.800 0.102 0.000 2.450 15 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.220 15 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.220 15 G C 1.549 176.433 174.900 -0.027 0.000 1.130 15 G CA 0.675 45.789 45.100 0.023 0.000 0.760 15 G HN 0.011 nan 8.290 nan 0.000 0.557 16 K N 0.298 120.692 120.400 -0.010 0.000 2.217 16 K HA 0.091 4.410 4.320 -0.002 0.000 0.202 16 K C 2.569 179.149 176.600 -0.034 0.000 1.051 16 K CA 0.255 56.540 56.287 -0.004 0.000 0.952 16 K CB -0.481 32.037 32.500 0.031 0.000 0.736 16 K HN 0.295 nan 8.250 nan 0.000 0.453 17 V N 0.408 120.238 119.914 -0.140 0.000 2.307 17 V HA -0.160 3.959 4.120 -0.002 0.000 0.245 17 V C 1.779 177.710 176.094 -0.270 0.000 1.045 17 V CA 1.746 63.898 62.300 -0.247 0.000 1.024 17 V CB -1.073 30.327 31.823 -0.706 0.000 0.651 17 V HN 0.574 nan 8.190 nan 0.000 0.449 18 G N 0.165 108.790 108.800 -0.292 0.000 2.634 18 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.309 18 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.309 18 G C 0.770 175.499 174.900 -0.286 0.000 1.265 18 G CA 0.569 45.533 45.100 -0.227 0.000 0.998 18 G HN 1.417 nan 8.290 nan 0.000 0.551 19 A N -0.305 122.322 122.820 -0.322 0.000 2.543 19 A HA 0.484 4.803 4.320 -0.002 0.000 0.258 19 A C 1.098 178.344 177.584 -0.564 0.000 1.391 19 A CA 1.141 52.957 52.037 -0.368 0.000 1.066 19 A CB -0.477 18.324 19.000 -0.331 0.000 0.972 19 A HN 0.662 nan 8.150 nan 0.000 0.560 20 H N -1.591 117.208 119.070 -0.452 0.000 3.058 20 H HA 0.301 4.855 4.556 -0.002 0.000 0.266 20 H C 2.080 176.878 175.328 -0.884 0.000 1.135 20 H CA 0.537 56.151 56.048 -0.724 0.000 1.174 20 H CB 0.236 29.377 29.762 -1.035 0.000 1.581 20 H HN 0.548 nan 8.280 nan 0.000 0.553 21 A N 1.011 123.538 122.820 -0.488 0.000 1.869 21 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 21 A C 2.675 180.154 177.584 -0.175 0.000 1.203 21 A CA 2.140 53.970 52.037 -0.345 0.000 0.638 21 A CB -1.247 17.653 19.000 -0.166 0.000 0.831 21 A HN 0.437 nan 8.150 nan 0.000 0.450 22 G N -0.646 108.077 108.800 -0.129 0.000 2.476 22 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.218 22 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.218 22 G C 1.516 176.383 174.900 -0.055 0.000 1.164 22 G CA 1.319 46.384 45.100 -0.058 0.000 0.768 22 G HN 0.739 nan 8.290 nan 0.000 0.560 23 E N -0.710 119.420 120.200 -0.116 0.000 2.077 23 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 23 E C 2.178 178.808 176.600 0.051 0.000 0.989 23 E CA 0.965 57.327 56.400 -0.064 0.000 0.800 23 E CB -0.232 29.401 29.700 -0.112 0.000 0.746 23 E HN 0.506 nan 8.360 nan 0.000 0.452 24 Y N 0.272 120.491 120.300 -0.135 0.000 2.263 24 Y HA 0.073 4.622 4.550 -0.002 0.000 0.292 24 Y C 2.547 178.416 175.900 -0.052 0.000 1.130 24 Y CA 0.820 58.832 58.100 -0.147 0.000 1.179 24 Y CB -1.255 37.080 38.460 -0.209 0.000 0.998 24 Y HN 0.167 nan 8.280 nan 0.000 0.532 25 G N 0.077 108.958 108.800 0.134 0.000 2.491 25 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.218 25 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.218 25 G C 1.992 176.911 174.900 0.032 0.000 1.180 25 G CA 1.607 46.757 45.100 0.083 0.000 0.774 25 G HN 0.459 nan 8.290 nan 0.000 0.562 26 A N 0.583 123.422 122.820 0.031 0.000 1.877 26 A HA -0.044 4.275 4.320 -0.002 0.000 0.216 26 A C 2.194 179.788 177.584 0.016 0.000 1.186 26 A CA 2.060 54.109 52.037 0.019 0.000 0.620 26 A CB -0.537 18.471 19.000 0.014 0.000 0.822 26 A HN 0.510 nan 8.150 nan 0.000 0.443 27 E N -0.062 120.164 120.200 0.043 0.000 2.110 27 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 27 E C 2.082 178.683 176.600 0.002 0.000 0.988 27 E CA 1.055 57.481 56.400 0.044 0.000 0.804 27 E CB -0.257 29.499 29.700 0.094 0.000 0.745 27 E HN 0.534 nan 8.360 nan 0.000 0.458 28 A N 1.158 123.974 122.820 -0.006 0.000 1.902 28 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 28 A C 2.217 179.732 177.584 -0.117 0.000 1.181 28 A CA 1.156 53.169 52.037 -0.041 0.000 0.623 28 A CB -0.651 18.344 19.000 -0.008 0.000 0.818 28 A HN 0.313 nan 8.150 nan 0.000 0.443 29 L N -0.881 120.245 121.223 -0.161 0.000 2.046 29 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 29 L C 2.713 179.331 176.870 -0.420 0.000 1.077 29 L CA 1.930 56.533 54.840 -0.395 0.000 0.747 29 L CB -0.536 41.352 42.059 -0.285 0.000 0.896 29 L HN 0.601 nan 8.230 nan 0.000 0.432 30 E N 0.402 120.543 120.200 -0.098 0.000 2.106 30 E HA -0.224 4.124 4.350 -0.002 0.000 0.192 30 E C 2.342 178.961 176.600 0.031 0.000 0.984 30 E CA 0.937 57.378 56.400 0.068 0.000 0.806 30 E CB 0.128 29.892 29.700 0.107 0.000 0.750 30 E HN 0.363 nan 8.360 nan 0.000 0.458 31 R N 0.104 120.591 120.500 -0.021 0.000 2.083 31 R HA -0.163 4.176 4.340 -0.002 0.000 0.237 31 R C 2.566 178.863 176.300 -0.006 0.000 1.137 31 R CA 1.963 58.053 56.100 -0.017 0.000 0.951 31 R CB -0.378 29.902 30.300 -0.033 0.000 0.851 31 R HN 0.326 nan 8.270 nan 0.000 0.434 32 M N -0.014 119.553 119.600 -0.055 0.000 2.086 32 M HA -0.168 4.311 4.480 -0.002 0.000 0.261 32 M C 1.435 177.798 176.300 0.105 0.000 1.067 32 M CA 1.732 57.061 55.300 0.048 0.000 1.116 32 M CB -0.039 32.474 32.600 -0.145 0.000 1.348 32 M HN 0.022 nan 8.290 nan 0.000 0.407 33 F N 0.817 120.814 119.950 0.079 0.000 2.126 33 F HA -0.201 4.325 4.527 -0.002 0.000 0.299 33 F C 2.133 177.955 175.800 0.036 0.000 1.096 33 F CA 1.341 59.373 58.000 0.055 0.000 1.255 33 F CB -1.140 37.864 39.000 0.007 0.000 0.997 33 F HN 0.169 nan 8.300 nan 0.000 0.479 34 L N -1.512 119.824 121.223 0.189 0.000 2.095 34 L HA -0.126 4.213 4.340 -0.002 0.000 0.204 34 L C 2.348 179.189 176.870 -0.050 0.000 1.080 34 L CA 1.104 55.983 54.840 0.065 0.000 0.759 34 L CB -0.691 41.391 42.059 0.037 0.000 0.914 34 L HN 0.013 nan 8.230 nan 0.000 0.439 35 S N -0.695 114.905 115.700 -0.167 0.000 2.414 35 S HA 0.052 4.521 4.470 -0.002 0.000 0.227 35 S C 0.300 174.457 174.600 -0.738 0.000 1.022 35 S CA 0.734 58.625 58.200 -0.514 0.000 0.958 35 S CB 0.055 62.805 63.200 -0.751 0.000 0.797 35 S HN 0.188 nan 8.310 nan 0.000 0.493 36 F N 0.727 120.739 119.950 0.102 0.000 2.550 36 F HA 0.411 4.937 4.527 -0.002 0.000 0.348 36 F C -2.375 173.514 175.800 0.149 0.000 1.219 36 F CA -2.433 55.633 58.000 0.109 0.000 1.203 36 F CB 1.005 40.066 39.000 0.101 0.000 1.436 36 F HN -0.076 nan 8.300 nan 0.000 0.541 37 P HA -0.168 nan 4.420 nan 0.000 0.219 37 P C 1.766 179.187 177.300 0.200 0.000 1.146 37 P CA 1.646 64.858 63.100 0.186 0.000 0.808 37 P CB -0.106 31.658 31.700 0.106 0.000 0.779 38 T N -3.783 110.897 114.554 0.210 0.000 2.929 38 T HA -0.157 4.192 4.350 -0.002 0.000 0.271 38 T C 1.640 176.484 174.700 0.240 0.000 1.085 38 T CA 1.846 64.053 62.100 0.179 0.000 1.125 38 T CB -1.755 67.211 68.868 0.163 0.000 0.874 38 T HN 0.244 nan 8.240 nan 0.000 0.494 39 T N -0.277 114.488 114.554 0.353 0.000 3.035 39 T HA 0.100 4.449 4.350 -0.002 0.000 0.268 39 T C 1.768 176.837 174.700 0.615 0.000 1.109 39 T CA 0.474 62.877 62.100 0.504 0.000 1.119 39 T CB -0.373 68.785 68.868 0.483 0.000 0.900 39 T HN 0.430 nan 8.240 nan 0.000 0.503 40 K N 1.337 121.977 120.400 0.400 0.000 2.217 40 K HA -0.051 4.268 4.320 -0.002 0.000 0.202 40 K C 2.643 179.345 176.600 0.170 0.000 1.051 40 K CA 1.510 57.923 56.287 0.210 0.000 0.952 40 K CB -0.488 32.010 32.500 -0.004 0.000 0.736 40 K HN 0.659 nan 8.250 nan 0.000 0.453 41 T N -1.298 113.296 114.554 0.066 0.000 2.918 41 T HA -0.205 4.144 4.350 -0.002 0.000 0.271 41 T C 1.453 176.017 174.700 -0.226 0.000 1.104 41 T CA 1.163 63.186 62.100 -0.128 0.000 1.114 41 T CB -0.371 68.332 68.868 -0.275 0.000 0.855 41 T HN 0.196 nan 8.240 nan 0.000 0.518 42 Y N -0.068 120.264 120.300 0.053 0.000 2.482 42 Y HA 0.420 4.969 4.550 -0.002 0.000 0.270 42 Y C 0.459 176.062 175.900 -0.495 0.000 1.152 42 Y CA -0.903 57.070 58.100 -0.212 0.000 1.292 42 Y CB 0.213 38.487 38.460 -0.310 0.000 1.070 42 Y HN 0.250 nan 8.280 nan 0.000 0.528 43 F N 0.394 120.335 119.950 -0.015 0.000 2.679 43 F HA 0.354 4.880 4.527 -0.002 0.000 0.354 43 F C -1.807 173.887 175.800 -0.177 0.000 1.423 43 F CA -2.416 55.408 58.000 -0.294 0.000 1.141 43 F CB 0.521 39.206 39.000 -0.526 0.000 1.168 43 F HN -0.121 nan 8.300 nan 0.000 0.530 44 P HA -0.181 nan 4.420 nan 0.000 0.223 44 P C 1.195 178.600 177.300 0.176 0.000 1.151 44 P CA 1.589 64.760 63.100 0.119 0.000 0.787 44 P CB -0.101 31.645 31.700 0.076 0.000 0.788 45 H N -2.905 116.191 119.070 0.043 0.000 2.539 45 H HA 0.180 4.734 4.556 -0.002 0.000 0.267 45 H C 0.196 175.721 175.328 0.329 0.000 0.982 45 H CA -0.519 55.612 56.048 0.137 0.000 1.146 45 H CB -0.815 29.020 29.762 0.122 0.000 1.382 45 H HN 0.000 nan 8.280 nan 0.000 0.577 46 F N 2.154 121.928 119.950 -0.294 0.000 2.399 46 F HA 0.239 4.764 4.527 -0.002 0.000 0.328 46 F C 0.597 176.327 175.800 -0.116 0.000 1.084 46 F CA -1.817 56.054 58.000 -0.214 0.000 1.053 46 F CB 1.174 40.049 39.000 -0.208 0.000 1.209 46 F HN 0.017 nan 8.300 nan 0.000 0.502 47 D N 2.405 122.840 120.400 0.058 0.000 2.277 47 D HA 0.231 4.869 4.640 -0.002 0.000 0.249 47 D C -0.118 176.179 176.300 -0.004 0.000 1.134 47 D CA -0.004 54.001 54.000 0.010 0.000 0.863 47 D CB 0.646 41.436 40.800 -0.017 0.000 1.143 47 D HN 0.484 nan 8.370 nan 0.000 0.458 48 L N 2.896 124.099 121.223 -0.034 0.000 3.017 48 L HA 0.166 4.505 4.340 -0.002 0.000 0.255 48 L C 0.720 177.584 176.870 -0.010 0.000 1.247 48 L CA -0.503 54.296 54.840 -0.068 0.000 1.038 48 L CB -0.129 41.777 42.059 -0.255 0.000 1.380 48 L HN 0.287 nan 8.230 nan 0.000 0.548 49 S N -2.212 113.495 115.700 0.012 0.000 2.592 49 S HA 0.137 4.606 4.470 -0.002 0.000 0.271 49 S C 0.044 174.692 174.600 0.081 0.000 1.326 49 S CA -0.524 57.705 58.200 0.049 0.000 1.024 49 S CB 0.714 63.937 63.200 0.039 0.000 0.921 49 S HN 0.364 nan 8.310 nan 0.000 0.527 50 H N 0.987 120.069 119.070 0.020 0.000 3.140 50 H HA 0.323 4.877 4.556 -0.002 0.000 0.316 50 H C 1.653 176.993 175.328 0.019 0.000 0.986 50 H CA 1.873 57.937 56.048 0.026 0.000 1.397 50 H CB -0.396 29.377 29.762 0.019 0.000 1.377 50 H HN 1.214 nan 8.280 nan 0.000 0.585 51 G N 3.058 111.640 108.800 -0.363 0.000 2.179 51 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.260 51 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.260 51 G C 0.526 175.362 174.900 -0.107 0.000 0.977 51 G CA 0.518 45.468 45.100 -0.251 0.000 0.641 51 G HN 1.005 nan 8.290 nan 0.000 0.533 52 S N 0.106 115.764 115.700 -0.070 0.000 2.554 52 S HA 0.448 4.917 4.470 -0.002 0.000 0.290 52 S C 1.841 176.399 174.600 -0.070 0.000 1.309 52 S CA 0.797 58.964 58.200 -0.055 0.000 1.047 52 S CB 1.061 64.236 63.200 -0.042 0.000 0.828 52 S HN 1.757 nan 8.310 nan 0.000 0.509 53 A N 3.682 126.454 122.820 -0.079 0.000 1.975 53 A HA 0.031 4.350 4.320 -0.002 0.000 0.215 53 A C 2.215 179.726 177.584 -0.122 0.000 1.170 53 A CA 1.062 53.050 52.037 -0.081 0.000 0.656 53 A CB -0.625 18.333 19.000 -0.069 0.000 0.821 53 A HN 0.943 nan 8.150 nan 0.000 0.449 54 Q N -0.292 119.381 119.800 -0.211 0.000 2.084 54 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 54 Q C 2.115 177.941 176.000 -0.289 0.000 0.978 54 Q CA 1.727 57.277 55.803 -0.421 0.000 0.844 54 Q CB -0.307 27.939 28.738 -0.821 0.000 0.898 54 Q HN 0.494 nan 8.270 nan 0.000 0.426 55 V N 1.377 121.221 119.914 -0.117 0.000 2.295 55 V HA -0.279 3.839 4.120 -0.002 0.000 0.246 55 V C 2.193 178.327 176.094 0.066 0.000 1.049 55 V CA 1.584 63.931 62.300 0.080 0.000 1.024 55 V CB -0.540 31.342 31.823 0.099 0.000 0.648 55 V HN 0.269 nan 8.190 nan 0.000 0.447 56 K N 0.693 121.094 120.400 0.002 0.000 2.009 56 K HA -0.164 4.155 4.320 -0.002 0.000 0.210 56 K C 2.314 178.928 176.600 0.023 0.000 1.049 56 K CA 1.835 58.122 56.287 -0.000 0.000 0.929 56 K CB -1.232 31.252 32.500 -0.026 0.000 0.714 56 K HN 0.541 nan 8.250 nan 0.000 0.440 57 G N 0.501 109.311 108.800 0.017 0.000 2.440 57 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 57 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 57 G C 1.553 176.533 174.900 0.134 0.000 1.154 57 G CA 1.466 46.593 45.100 0.046 0.000 0.767 57 G HN 0.420 nan 8.290 nan 0.000 0.552 58 H N 0.759 119.873 119.070 0.073 0.000 2.395 58 H HA 0.076 4.631 4.556 -0.002 0.000 0.299 58 H C 2.659 178.077 175.328 0.149 0.000 1.070 58 H CA 1.496 57.654 56.048 0.183 0.000 1.356 58 H CB -0.592 29.398 29.762 0.381 0.000 1.401 58 H HN 0.212 nan 8.280 nan 0.000 0.524 59 G N 0.449 109.275 108.800 0.043 0.000 2.440 59 G HA2 -0.370 3.588 3.960 -0.002 0.000 0.218 59 G HA3 -0.370 3.588 3.960 -0.002 0.000 0.218 59 G C 1.769 176.665 174.900 -0.006 0.000 1.154 59 G CA 1.084 46.172 45.100 -0.020 0.000 0.767 59 G HN 0.483 nan 8.290 nan 0.000 0.552 60 K N 0.629 121.043 120.400 0.023 0.000 2.057 60 K HA -0.003 4.316 4.320 -0.002 0.000 0.206 60 K C 2.384 179.015 176.600 0.053 0.000 1.050 60 K CA 1.354 57.661 56.287 0.034 0.000 0.935 60 K CB -0.177 32.342 32.500 0.031 0.000 0.715 60 K HN 0.240 nan 8.250 nan 0.000 0.439 61 K N 0.027 120.463 120.400 0.060 0.000 2.097 61 K HA -0.067 4.252 4.320 -0.002 0.000 0.205 61 K C 1.939 178.573 176.600 0.057 0.000 1.050 61 K CA 1.298 57.637 56.287 0.086 0.000 0.938 61 K CB 0.032 32.632 32.500 0.167 0.000 0.718 61 K HN -0.012 nan 8.250 nan 0.000 0.442 62 V N 1.190 121.086 119.914 -0.029 0.000 2.427 62 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 62 V C 2.282 178.426 176.094 0.085 0.000 1.051 62 V CA 1.978 64.271 62.300 -0.011 0.000 1.048 62 V CB -0.465 31.290 31.823 -0.113 0.000 0.666 62 V HN 0.332 nan 8.190 nan 0.000 0.456 63 A N -0.253 122.640 122.820 0.122 0.000 1.897 63 A HA -0.195 4.123 4.320 -0.002 0.000 0.215 63 A C 1.956 179.697 177.584 0.261 0.000 1.181 63 A CA 1.752 53.943 52.037 0.256 0.000 0.620 63 A CB -0.564 18.567 19.000 0.218 0.000 0.821 63 A HN 0.496 nan 8.150 nan 0.000 0.443 64 D N 0.168 120.667 120.400 0.165 0.000 2.144 64 D HA -0.043 4.596 4.640 -0.002 0.000 0.199 64 D C 2.127 178.505 176.300 0.131 0.000 0.984 64 D CA 1.455 55.543 54.000 0.147 0.000 0.834 64 D CB -0.255 40.609 40.800 0.107 0.000 0.955 64 D HN 0.418 nan 8.370 nan 0.000 0.465 65 A N -0.005 122.882 122.820 0.112 0.000 1.968 65 A HA -0.045 4.273 4.320 -0.002 0.000 0.217 65 A C 2.263 179.881 177.584 0.056 0.000 1.169 65 A CA 0.639 52.730 52.037 0.090 0.000 0.638 65 A CB -0.511 18.545 19.000 0.093 0.000 0.812 65 A HN 0.210 nan 8.150 nan 0.000 0.446 66 L N -1.004 120.245 121.223 0.043 0.000 2.109 66 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 66 L C 2.726 179.480 176.870 -0.194 0.000 1.086 66 L CA 1.599 56.383 54.840 -0.094 0.000 0.760 66 L CB -0.753 41.193 42.059 -0.188 0.000 0.910 66 L HN 0.304 nan 8.230 nan 0.000 0.437 67 T N -0.579 113.989 114.554 0.025 0.000 2.759 67 T HA -0.202 4.146 4.350 -0.002 0.000 0.269 67 T C 1.678 176.403 174.700 0.042 0.000 1.042 67 T CA 1.735 63.909 62.100 0.123 0.000 1.140 67 T CB -0.284 68.792 68.868 0.348 0.000 0.864 67 T HN 0.259 nan 8.240 nan 0.000 0.455 68 N N 1.034 119.778 118.700 0.074 0.000 2.166 68 N HA -0.005 4.734 4.740 -0.002 0.000 0.186 68 N C 1.849 177.426 175.510 0.112 0.000 1.019 68 N CA 1.302 54.416 53.050 0.108 0.000 0.856 68 N CB -0.343 38.229 38.487 0.143 0.000 0.993 68 N HN 0.374 nan 8.380 nan 0.000 0.426 69 A N -0.316 122.551 122.820 0.079 0.000 1.929 69 A HA -0.017 4.302 4.320 -0.002 0.000 0.216 69 A C 2.268 179.913 177.584 0.103 0.000 1.176 69 A CA 1.244 53.354 52.037 0.122 0.000 0.628 69 A CB -0.650 18.422 19.000 0.119 0.000 0.816 69 A HN 0.153 nan 8.150 nan 0.000 0.444 70 V N -0.190 119.701 119.914 -0.038 0.000 2.490 70 V HA -0.208 3.911 4.120 -0.002 0.000 0.250 70 V C 2.877 178.891 176.094 -0.132 0.000 1.061 70 V CA 1.792 63.979 62.300 -0.189 0.000 1.064 70 V CB -1.112 30.486 31.823 -0.375 0.000 0.670 70 V HN 0.584 nan 8.190 nan 0.000 0.461 71 A N -1.491 121.239 122.820 -0.150 0.000 2.016 71 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 71 A C 1.554 178.837 177.584 -0.501 0.000 1.162 71 A CA 0.825 52.686 52.037 -0.293 0.000 0.662 71 A CB -0.339 18.473 19.000 -0.315 0.000 0.812 71 A HN 0.654 nan 8.150 nan 0.000 0.450 72 H N -0.738 118.342 119.070 0.017 0.000 2.507 72 H HA 0.230 4.785 4.556 -0.003 0.000 0.281 72 H C 1.287 176.632 175.328 0.029 0.000 1.160 72 H CA -0.057 56.004 56.048 0.021 0.000 0.981 72 H CB 0.232 30.008 29.762 0.022 0.000 1.665 72 H HN 0.193 nan 8.280 nan 0.000 0.554 73 V N 0.610 120.561 119.914 0.061 0.000 2.469 73 V HA -0.197 3.922 4.120 -0.002 0.000 0.251 73 V C 1.226 177.365 176.094 0.074 0.000 1.064 73 V CA 1.951 64.296 62.300 0.075 0.000 1.066 73 V CB 0.107 31.938 31.823 0.013 0.000 0.667 73 V HN 0.461 nan 8.190 nan 0.000 0.461 74 D N -0.623 119.815 120.400 0.064 0.000 2.319 74 D HA 0.045 4.683 4.640 -0.002 0.000 0.230 74 D C 0.348 176.684 176.300 0.059 0.000 1.094 74 D CA 0.551 54.583 54.000 0.054 0.000 0.856 74 D CB 0.418 41.243 40.800 0.041 0.000 0.915 74 D HN 0.535 nan 8.370 nan 0.000 0.517 75 D N -0.288 120.161 120.400 0.081 0.000 2.996 75 D HA 0.122 4.761 4.640 -0.002 0.000 0.343 75 D C 1.406 177.736 176.300 0.049 0.000 1.574 75 D CA -0.102 53.931 54.000 0.056 0.000 0.773 75 D CB 0.098 40.930 40.800 0.052 0.000 1.241 75 D HN -0.178 nan 8.370 nan 0.000 0.469 76 M N 0.152 119.785 119.600 0.054 0.000 2.108 76 M HA -0.016 4.463 4.480 -0.002 0.000 0.261 76 M C -0.853 175.449 176.300 0.003 0.000 1.066 76 M CA 1.719 57.044 55.300 0.041 0.000 1.107 76 M CB -0.873 31.744 32.600 0.030 0.000 1.356 76 M HN 0.086 nan 8.290 nan 0.000 0.406 77 P HA -0.112 nan 4.420 nan 0.000 0.218 77 P C 0.641 177.931 177.300 -0.016 0.000 1.148 77 P CA 1.229 64.317 63.100 -0.020 0.000 0.822 77 P CB -0.221 31.467 31.700 -0.020 0.000 0.784 78 N N -0.510 118.179 118.700 -0.017 0.000 2.220 78 N HA -0.010 4.728 4.740 -0.002 0.000 0.182 78 N C 1.781 177.263 175.510 -0.047 0.000 1.023 78 N CA 1.262 54.293 53.050 -0.030 0.000 0.856 78 N CB -0.939 37.525 38.487 -0.038 0.000 0.997 78 N HN 0.022 nan 8.380 nan 0.000 0.429 79 A N 1.210 123.995 122.820 -0.059 0.000 1.978 79 A HA -0.033 4.285 4.320 -0.002 0.000 0.220 79 A C 1.854 179.433 177.584 -0.008 0.000 1.170 79 A CA 0.991 52.984 52.037 -0.073 0.000 0.636 79 A CB -0.486 18.504 19.000 -0.017 0.000 0.810 79 A HN 0.232 nan 8.150 nan 0.000 0.448 80 L N -0.827 120.399 121.223 0.004 0.000 2.741 80 L HA 0.132 4.471 4.340 -0.002 0.000 0.237 80 L C 2.055 178.938 176.870 0.022 0.000 1.178 80 L CA 0.095 54.945 54.840 0.017 0.000 0.973 80 L CB 0.001 42.060 42.059 0.000 0.000 1.255 80 L HN 0.339 nan 8.230 nan 0.000 0.498 81 S N 0.992 116.700 115.700 0.013 0.000 2.359 81 S HA -0.219 4.250 4.470 -0.002 0.000 0.224 81 S C 2.203 176.827 174.600 0.041 0.000 1.035 81 S CA 1.798 60.010 58.200 0.020 0.000 1.018 81 S CB 0.133 63.340 63.200 0.012 0.000 0.876 81 S HN 0.572 nan 8.310 nan 0.000 0.448 82 A N 0.773 123.620 122.820 0.046 0.000 1.972 82 A HA 0.037 4.356 4.320 -0.002 0.000 0.219 82 A C 2.151 179.787 177.584 0.088 0.000 1.169 82 A CA 1.117 53.190 52.037 0.061 0.000 0.635 82 A CB -0.607 18.425 19.000 0.053 0.000 0.810 82 A HN 0.547 nan 8.150 nan 0.000 0.446 83 L N -1.032 120.256 121.223 0.109 0.000 2.156 83 L HA -0.104 4.234 4.340 -0.002 0.000 0.208 83 L C 2.878 179.908 176.870 0.267 0.000 1.095 83 L CA 1.338 56.297 54.840 0.198 0.000 0.770 83 L CB -0.202 41.976 42.059 0.198 0.000 0.914 83 L HN 0.495 nan 8.230 nan 0.000 0.439 84 S N -0.427 115.354 115.700 0.135 0.000 2.368 84 S HA -0.181 4.287 4.470 -0.002 0.000 0.224 84 S C 1.537 176.160 174.600 0.039 0.000 1.029 84 S CA 1.341 59.594 58.200 0.089 0.000 0.988 84 S CB -0.094 63.120 63.200 0.022 0.000 0.838 84 S HN 0.399 nan 8.310 nan 0.000 0.462 85 D N 1.370 121.788 120.400 0.030 0.000 2.117 85 D HA -0.059 4.580 4.640 -0.002 0.000 0.197 85 D C 1.970 178.257 176.300 -0.022 0.000 0.987 85 D CA 0.578 54.578 54.000 -0.000 0.000 0.829 85 D CB -0.466 40.428 40.800 0.157 0.000 0.961 85 D HN 0.288 nan 8.370 nan 0.000 0.460 86 L N 0.316 121.558 121.223 0.033 0.000 1.989 86 L HA -0.233 4.106 4.340 -0.002 0.000 0.211 86 L C 2.179 178.984 176.870 -0.107 0.000 1.071 86 L CA 1.831 56.653 54.840 -0.031 0.000 0.749 86 L CB -0.478 41.545 42.059 -0.060 0.000 0.890 86 L HN 0.163 nan 8.230 nan 0.000 0.431 87 H N -0.793 118.275 119.070 -0.003 0.000 2.357 87 H HA -0.076 4.479 4.556 -0.002 0.000 0.301 87 H C 2.190 177.399 175.328 -0.198 0.000 1.082 87 H CA 1.595 57.662 56.048 0.032 0.000 1.342 87 H CB -0.082 29.812 29.762 0.221 0.000 1.389 87 H HN 0.465 nan 8.280 nan 0.000 0.511 88 A N 0.079 122.745 122.820 -0.257 0.000 1.898 88 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 88 A C 1.545 178.760 177.584 -0.615 0.000 1.181 88 A CA 1.884 53.481 52.037 -0.733 0.000 0.620 88 A CB -0.471 18.137 19.000 -0.653 0.000 0.819 88 A HN 0.582 nan 8.150 nan 0.000 0.442 89 H N -2.449 116.520 119.070 -0.169 0.000 2.604 89 H HA 0.220 4.775 4.556 -0.002 0.000 0.273 89 H C 1.963 177.224 175.328 -0.113 0.000 0.971 89 H CA 0.993 56.964 56.048 -0.127 0.000 1.249 89 H CB 0.479 30.195 29.762 -0.077 0.000 1.449 89 H HN 0.429 nan 8.280 nan 0.000 0.512 90 K N 0.705 121.091 120.400 -0.023 0.000 2.312 90 K HA 0.110 4.429 4.320 -0.002 0.000 0.206 90 K C 1.564 178.117 176.600 -0.080 0.000 1.121 90 K CA 0.187 56.447 56.287 -0.045 0.000 0.923 90 K CB 0.399 32.872 32.500 -0.046 0.000 1.162 90 K HN 0.094 nan 8.250 nan 0.000 0.478 91 L N 0.832 121.986 121.223 -0.114 0.000 2.044 91 L HA 0.068 4.407 4.340 -0.002 0.000 0.205 91 L C 0.591 177.443 176.870 -0.030 0.000 1.075 91 L CA 0.739 55.522 54.840 -0.096 0.000 0.747 91 L CB -0.324 41.637 42.059 -0.164 0.000 0.903 91 L HN 0.226 nan 8.230 nan 0.000 0.435 92 R N -0.428 120.025 120.500 -0.078 0.000 3.422 92 R HA -0.130 4.209 4.340 -0.002 0.000 0.267 92 R C -0.594 175.806 176.300 0.166 0.000 1.074 92 R CA -0.172 55.878 56.100 -0.084 0.000 0.718 92 R CB -2.249 28.007 30.300 -0.073 0.000 1.157 92 R HN 0.109 nan 8.270 nan 0.000 0.440 93 V N 1.301 121.336 119.914 0.202 0.000 2.572 93 V HA -0.016 4.102 4.120 -0.002 0.000 0.291 93 V C 1.207 177.478 176.094 0.295 0.000 1.039 93 V CA 0.034 62.323 62.300 -0.017 0.000 1.055 93 V CB 1.132 32.834 31.823 -0.201 0.000 0.969 93 V HN 0.191 nan 8.190 nan 0.000 0.482 94 D N 6.765 127.310 120.400 0.241 0.000 2.425 94 D HA 0.070 4.709 4.640 -0.002 0.000 0.247 94 D C -1.613 174.800 176.300 0.190 0.000 1.147 94 D CA -1.330 52.819 54.000 0.249 0.000 0.879 94 D CB 1.953 42.895 40.800 0.237 0.000 1.179 94 D HN 0.271 nan 8.370 nan 0.000 0.456 95 P HA -0.154 nan 4.420 nan 0.000 0.222 95 P C 1.456 178.831 177.300 0.124 0.000 1.142 95 P CA 0.705 63.830 63.100 0.042 0.000 0.788 95 P CB 0.050 31.617 31.700 -0.221 0.000 0.767 96 V N -3.205 116.756 119.914 0.078 0.000 2.759 96 V HA -0.191 3.928 4.120 -0.002 0.000 0.256 96 V C 1.566 177.679 176.094 0.031 0.000 1.080 96 V CA 1.818 64.140 62.300 0.037 0.000 1.101 96 V CB -1.866 29.969 31.823 0.019 0.000 0.698 96 V HN 0.030 nan 8.190 nan 0.000 0.477 97 N N 0.546 119.275 118.700 0.048 0.000 2.309 97 N HA 0.008 4.747 4.740 -0.002 0.000 0.182 97 N C 1.404 176.816 175.510 -0.164 0.000 1.018 97 N CA 1.542 54.545 53.050 -0.078 0.000 0.876 97 N CB -0.451 37.960 38.487 -0.127 0.000 0.972 97 N HN 0.539 nan 8.380 nan 0.000 0.434 98 F N 1.408 121.291 119.950 -0.112 0.000 2.234 98 F HA -0.016 4.510 4.527 -0.001 0.000 0.299 98 F C 2.039 177.776 175.800 -0.104 0.000 1.087 98 F CA 0.922 58.853 58.000 -0.116 0.000 1.340 98 F CB -0.107 38.800 39.000 -0.154 0.000 1.031 98 F HN -0.045 nan 8.300 nan 0.000 0.500 99 K N 0.248 120.684 120.400 0.060 0.000 2.097 99 K HA -0.110 4.209 4.320 -0.002 0.000 0.205 99 K C 2.004 178.563 176.600 -0.068 0.000 1.050 99 K CA 1.205 57.486 56.287 -0.009 0.000 0.938 99 K CB -0.446 32.026 32.500 -0.047 0.000 0.718 99 K HN 0.323 nan 8.250 nan 0.000 0.442 100 L N 0.549 121.670 121.223 -0.171 0.000 2.093 100 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 100 L C 2.436 179.247 176.870 -0.098 0.000 1.085 100 L CA 0.459 55.102 54.840 -0.329 0.000 0.755 100 L CB -0.431 41.286 42.059 -0.571 0.000 0.904 100 L HN 0.128 nan 8.230 nan 0.000 0.435 101 L N -0.563 120.612 121.223 -0.079 0.000 2.072 101 L HA -0.094 4.244 4.340 -0.002 0.000 0.205 101 L C 2.582 179.460 176.870 0.013 0.000 1.079 101 L CA 1.646 56.458 54.840 -0.047 0.000 0.752 101 L CB -0.497 41.497 42.059 -0.109 0.000 0.906 101 L HN 0.051 nan 8.230 nan 0.000 0.436 102 S N -1.068 114.651 115.700 0.032 0.000 2.370 102 S HA -0.303 4.166 4.470 -0.002 0.000 0.226 102 S C 1.947 176.620 174.600 0.121 0.000 1.033 102 S CA 1.585 59.828 58.200 0.072 0.000 1.011 102 S CB -0.731 62.509 63.200 0.068 0.000 0.852 102 S HN 0.775 nan 8.310 nan 0.000 0.457 103 H N 0.529 119.618 119.070 0.031 0.000 2.353 103 H HA -0.053 4.502 4.556 -0.002 0.000 0.300 103 H C 2.010 177.386 175.328 0.080 0.000 1.090 103 H CA 1.717 57.806 56.048 0.069 0.000 1.327 103 H CB -0.698 29.101 29.762 0.063 0.000 1.383 103 H HN 0.377 nan 8.280 nan 0.000 0.508 104 C N 0.066 119.357 119.300 -0.016 0.000 2.432 104 C HA 0.020 4.479 4.460 -0.002 0.000 0.282 104 C C 2.847 177.790 174.990 -0.078 0.000 1.388 104 C CA 0.529 59.496 59.018 -0.085 0.000 1.777 104 C CB -1.063 26.690 27.740 0.022 0.000 1.882 104 C HN 0.559 nan 8.230 nan 0.000 0.520 105 L N -0.133 121.083 121.223 -0.012 0.000 2.131 105 L HA -0.069 4.270 4.340 -0.002 0.000 0.206 105 L C 2.481 179.357 176.870 0.011 0.000 1.087 105 L CA 1.124 55.986 54.840 0.038 0.000 0.767 105 L CB -0.407 41.724 42.059 0.119 0.000 0.917 105 L HN 0.358 nan 8.230 nan 0.000 0.441 106 L N -1.174 120.047 121.223 -0.004 0.000 2.027 106 L HA -0.171 4.168 4.340 -0.002 0.000 0.206 106 L C 2.518 179.226 176.870 -0.271 0.000 1.074 106 L CA 0.771 55.597 54.840 -0.023 0.000 0.745 106 L CB -0.446 41.673 42.059 0.099 0.000 0.898 106 L HN 0.030 nan 8.230 nan 0.000 0.433 107 V N -0.381 119.351 119.914 -0.303 0.000 2.392 107 V HA -0.303 3.816 4.120 -0.002 0.000 0.249 107 V C 2.546 178.446 176.094 -0.324 0.000 1.059 107 V CA 2.352 64.441 62.300 -0.351 0.000 1.051 107 V CB -0.716 30.904 31.823 -0.339 0.000 0.658 107 V HN 0.499 nan 8.190 nan 0.000 0.455 108 T N 0.595 115.008 114.554 -0.236 0.000 2.737 108 T HA -0.081 4.268 4.350 -0.002 0.000 0.265 108 T C 1.822 176.356 174.700 -0.275 0.000 1.038 108 T CA 1.532 63.512 62.100 -0.200 0.000 1.144 108 T CB -0.261 68.534 68.868 -0.122 0.000 0.866 108 T HN 0.366 nan 8.240 nan 0.000 0.434 109 L N 0.894 121.946 121.223 -0.286 0.000 2.141 109 L HA 0.016 4.355 4.340 -0.002 0.000 0.209 109 L C 3.083 179.664 176.870 -0.481 0.000 1.094 109 L CA 1.030 55.691 54.840 -0.299 0.000 0.763 109 L CB -0.876 41.146 42.059 -0.061 0.000 0.908 109 L HN 0.207 nan 8.230 nan 0.000 0.437 110 A N 0.702 122.999 122.820 -0.872 0.000 1.902 110 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 110 A C 2.577 179.840 177.584 -0.535 0.000 1.181 110 A CA 1.788 53.164 52.037 -1.101 0.000 0.623 110 A CB -0.694 17.568 19.000 -1.229 0.000 0.818 110 A HN 0.389 nan 8.150 nan 0.000 0.443 111 A N -1.780 120.758 122.820 -0.469 0.000 2.019 111 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 111 A C 1.924 179.199 177.584 -0.516 0.000 1.164 111 A CA 1.551 53.318 52.037 -0.451 0.000 0.644 111 A CB -0.652 18.052 19.000 -0.493 0.000 0.805 111 A HN 0.711 nan 8.150 nan 0.000 0.449 112 H N -2.896 115.957 119.070 -0.362 0.000 2.750 112 H HA 0.275 4.829 4.556 -0.002 0.000 0.263 112 H C -0.580 174.638 175.328 -0.184 0.000 0.964 112 H CA 0.173 56.035 56.048 -0.309 0.000 1.205 112 H CB 0.700 30.133 29.762 -0.548 0.000 1.454 112 H HN 0.273 nan 8.280 nan 0.000 0.503 113 L N 2.946 124.131 121.223 -0.064 0.000 2.732 113 L HA 0.245 4.584 4.340 -0.002 0.000 0.246 113 L C -1.646 175.246 176.870 0.035 0.000 1.407 113 L CA -1.486 53.361 54.840 0.011 0.000 0.861 113 L CB 1.454 43.546 42.059 0.056 0.000 1.161 113 L HN -0.079 nan 8.230 nan 0.000 0.510 114 P HA -0.136 nan 4.420 nan 0.000 0.218 114 P C 1.236 178.575 177.300 0.066 0.000 1.148 114 P CA 1.201 64.316 63.100 0.025 0.000 0.822 114 P CB 0.519 32.215 31.700 -0.007 0.000 0.784 115 A N 0.420 123.274 122.820 0.058 0.000 2.030 115 A HA -0.042 4.277 4.320 -0.002 0.000 0.215 115 A C 1.903 179.529 177.584 0.070 0.000 1.164 115 A CA 0.692 52.762 52.037 0.055 0.000 0.697 115 A CB -0.390 18.632 19.000 0.037 0.000 0.827 115 A HN 0.178 nan 8.150 nan 0.000 0.457 116 E N -1.237 119.019 120.200 0.094 0.000 2.472 116 E HA 0.064 4.413 4.350 -0.002 0.000 0.196 116 E C -0.085 176.588 176.600 0.122 0.000 1.033 116 E CA -0.262 56.194 56.400 0.092 0.000 0.886 116 E CB -0.358 29.394 29.700 0.087 0.000 0.944 116 E HN 0.482 nan 8.360 nan 0.000 0.492 117 F N 4.380 124.337 119.950 0.011 0.000 2.669 117 F HA 0.112 4.638 4.527 -0.001 0.000 0.353 117 F C 0.409 176.228 175.800 0.032 0.000 1.192 117 F CA -0.414 57.592 58.000 0.010 0.000 1.317 117 F CB -0.278 38.701 39.000 -0.034 0.000 1.652 117 F HN -0.203 nan 8.300 nan 0.000 0.608 118 T N 0.463 114.950 114.554 -0.112 0.000 2.816 118 T HA 0.298 4.647 4.350 -0.002 0.000 0.282 118 T C -1.636 172.954 174.700 -0.184 0.000 0.993 118 T CA -1.662 60.386 62.100 -0.088 0.000 0.994 118 T CB 1.219 70.062 68.868 -0.042 0.000 1.025 118 T HN 0.062 nan 8.240 nan 0.000 0.529 119 P HA -0.049 nan 4.420 nan 0.000 0.215 119 P C 1.677 178.914 177.300 -0.106 0.000 1.153 119 P CA 1.600 64.653 63.100 -0.079 0.000 0.853 119 P CB -0.349 31.327 31.700 -0.041 0.000 0.788 120 A N -0.845 121.926 122.820 -0.082 0.000 1.933 120 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 120 A C 2.330 179.868 177.584 -0.075 0.000 1.175 120 A CA 1.674 53.670 52.037 -0.068 0.000 0.628 120 A CB -1.615 17.359 19.000 -0.044 0.000 0.814 120 A HN 0.042 nan 8.150 nan 0.000 0.444 121 V N -0.721 119.128 119.914 -0.108 0.000 2.379 121 V HA -0.250 3.868 4.120 -0.002 0.000 0.245 121 V C 2.381 178.395 176.094 -0.132 0.000 1.044 121 V CA 2.086 64.323 62.300 -0.105 0.000 1.036 121 V CB -0.984 30.779 31.823 -0.100 0.000 0.664 121 V HN 0.856 nan 8.190 nan 0.000 0.453 122 H N 0.258 119.035 119.070 -0.489 0.000 2.353 122 H HA -0.215 4.340 4.556 -0.002 0.000 0.298 122 H C 2.230 177.470 175.328 -0.146 0.000 1.103 122 H CA 1.479 57.224 56.048 -0.505 0.000 1.293 122 H CB 0.130 29.463 29.762 -0.714 0.000 1.372 122 H HN 0.429 nan 8.280 nan 0.000 0.501 123 A N 0.012 122.795 122.820 -0.062 0.000 1.902 123 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 123 A C 2.597 180.190 177.584 0.014 0.000 1.181 123 A CA 1.727 53.724 52.037 -0.066 0.000 0.623 123 A CB -0.681 18.266 19.000 -0.089 0.000 0.818 123 A HN 0.481 nan 8.150 nan 0.000 0.443 124 S N -0.209 115.502 115.700 0.019 0.000 2.355 124 S HA -0.050 4.419 4.470 -0.002 0.000 0.222 124 S C 1.845 176.512 174.600 0.112 0.000 1.031 124 S CA 1.269 59.497 58.200 0.047 0.000 0.993 124 S CB -0.468 62.742 63.200 0.017 0.000 0.859 124 S HN 0.478 nan 8.310 nan 0.000 0.453 125 L N 1.226 122.529 121.223 0.134 0.000 2.081 125 L HA -0.219 4.119 4.340 -0.002 0.000 0.212 125 L C 2.335 179.365 176.870 0.267 0.000 1.080 125 L CA 1.620 56.600 54.840 0.234 0.000 0.754 125 L CB -0.490 41.730 42.059 0.269 0.000 0.893 125 L HN 0.314 nan 8.230 nan 0.000 0.433 126 D N -0.311 120.221 120.400 0.220 0.000 2.117 126 D HA -0.187 4.452 4.640 -0.002 0.000 0.198 126 D C 2.178 178.549 176.300 0.119 0.000 0.982 126 D CA 1.221 55.331 54.000 0.185 0.000 0.828 126 D CB 0.187 41.090 40.800 0.172 0.000 0.967 126 D HN 0.111 nan 8.370 nan 0.000 0.464 127 K N -0.815 119.648 120.400 0.106 0.000 2.057 127 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 127 K C 1.951 178.607 176.600 0.093 0.000 1.050 127 K CA 0.826 57.157 56.287 0.074 0.000 0.935 127 K CB -0.295 32.242 32.500 0.061 0.000 0.715 127 K HN 0.178 nan 8.250 nan 0.000 0.439 128 F N 1.960 121.908 119.950 -0.002 0.000 2.069 128 F HA -0.196 4.329 4.527 -0.003 0.000 0.298 128 F C 1.673 177.455 175.800 -0.030 0.000 1.113 128 F CA 1.454 59.440 58.000 -0.024 0.000 1.214 128 F CB -0.325 38.657 39.000 -0.030 0.000 0.978 128 F HN -0.112 nan 8.300 nan 0.000 0.474 129 L N -0.090 121.053 121.223 -0.133 0.000 2.131 129 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 129 L C 2.732 179.497 176.870 -0.175 0.000 1.092 129 L CA 1.046 55.758 54.840 -0.214 0.000 0.759 129 L CB -1.192 40.862 42.059 -0.007 0.000 0.903 129 L HN 0.284 nan 8.230 nan 0.000 0.435 130 A N -0.768 121.990 122.820 -0.103 0.000 1.929 130 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 130 A C 2.510 180.006 177.584 -0.147 0.000 1.176 130 A CA 1.816 53.795 52.037 -0.095 0.000 0.628 130 A CB -0.433 18.537 19.000 -0.050 0.000 0.816 130 A HN 0.345 nan 8.150 nan 0.000 0.444 131 S N -0.408 115.192 115.700 -0.167 0.000 2.387 131 S HA -0.093 4.376 4.470 -0.002 0.000 0.226 131 S C 1.886 176.341 174.600 -0.242 0.000 1.026 131 S CA 1.260 59.357 58.200 -0.173 0.000 0.972 131 S CB -0.360 62.768 63.200 -0.119 0.000 0.814 131 S HN 0.325 nan 8.310 nan 0.000 0.477 132 V N 1.842 121.536 119.914 -0.368 0.000 2.295 132 V HA -0.170 3.949 4.120 -0.002 0.000 0.246 132 V C 2.429 178.361 176.094 -0.270 0.000 1.049 132 V CA 1.934 64.020 62.300 -0.356 0.000 1.024 132 V CB -0.953 30.577 31.823 -0.489 0.000 0.648 132 V HN 0.430 nan 8.190 nan 0.000 0.447 133 S N -0.457 115.094 115.700 -0.249 0.000 2.383 133 S HA -0.228 4.240 4.470 -0.002 0.000 0.229 133 S C 2.053 176.392 174.600 -0.435 0.000 1.030 133 S CA 2.011 60.023 58.200 -0.314 0.000 1.002 133 S CB -0.440 62.652 63.200 -0.180 0.000 0.829 133 S HN 0.690 nan 8.310 nan 0.000 0.467 134 T N 1.953 116.328 114.554 -0.298 0.000 2.737 134 T HA -0.042 4.307 4.350 -0.002 0.000 0.265 134 T C 1.959 176.510 174.700 -0.249 0.000 1.038 134 T CA 1.153 63.094 62.100 -0.265 0.000 1.144 134 T CB -0.389 68.371 68.868 -0.180 0.000 0.866 134 T HN 0.186 nan 8.240 nan 0.000 0.434 135 V N 1.723 121.511 119.914 -0.210 0.000 2.287 135 V HA -0.129 3.989 4.120 -0.002 0.000 0.248 135 V C 2.431 178.417 176.094 -0.180 0.000 1.053 135 V CA 1.533 63.736 62.300 -0.161 0.000 1.027 135 V CB -0.644 31.101 31.823 -0.130 0.000 0.646 135 V HN 0.465 nan 8.190 nan 0.000 0.447 136 L N -0.666 120.401 121.223 -0.260 0.000 2.362 136 L HA -0.106 4.232 4.340 -0.002 0.000 0.219 136 L C 2.163 178.859 176.870 -0.290 0.000 1.134 136 L CA 1.378 56.059 54.840 -0.265 0.000 0.807 136 L CB -0.478 41.357 42.059 -0.374 0.000 0.927 136 L HN 0.336 nan 8.230 nan 0.000 0.447 137 T N -1.906 112.387 114.554 -0.436 0.000 3.010 137 T HA 0.008 4.357 4.350 -0.002 0.000 0.257 137 T C 1.820 176.365 174.700 -0.259 0.000 1.020 137 T CA 0.696 62.459 62.100 -0.561 0.000 0.938 137 T CB 0.239 68.597 68.868 -0.851 0.000 1.049 137 T HN 0.424 nan 8.240 nan 0.000 0.522 138 S N 1.388 116.996 115.700 -0.153 0.000 2.469 138 S HA 0.008 4.477 4.470 -0.002 0.000 0.238 138 S C 1.416 176.014 174.600 -0.004 0.000 0.998 138 S CA 0.737 58.887 58.200 -0.084 0.000 0.957 138 S CB -0.274 62.881 63.200 -0.076 0.000 0.764 138 S HN 0.418 nan 8.310 nan 0.000 0.514 139 K N -0.544 119.890 120.400 0.056 0.000 2.455 139 K HA 0.275 4.594 4.320 -0.002 0.000 0.206 139 K C 0.209 176.859 176.600 0.084 0.000 1.027 139 K CA -0.285 56.029 56.287 0.045 0.000 1.113 139 K CB 0.062 32.550 32.500 -0.019 0.000 0.850 139 K HN 0.195 nan 8.250 nan 0.000 0.503 140 Y N 2.153 122.394 120.300 -0.099 0.000 2.256 140 Y HA -0.190 4.359 4.550 -0.002 0.000 0.288 140 Y C 1.056 176.941 175.900 -0.025 0.000 1.155 140 Y CA 0.972 59.029 58.100 -0.071 0.000 1.203 140 Y CB 0.029 38.452 38.460 -0.061 0.000 0.980 140 Y HN 0.151 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.579 120.500 0.132 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.148 56.100 0.081 0.000 0.921 141 R CB 0.000 30.346 30.300 0.077 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535