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 1j7s_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEAYE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGQGK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 L N 4.069 125.305 121.223 0.021 0.000 2.319 2 L HA 0.375 4.721 4.340 0.011 0.000 0.280 2 L C 0.807 177.686 176.870 0.016 0.000 1.099 2 L CA -0.128 54.730 54.840 0.031 0.000 0.828 2 L CB 1.396 43.490 42.059 0.058 0.000 1.150 2 L HN 0.807 nan 8.230 nan 0.000 0.442 3 S N 3.167 118.873 115.700 0.009 0.000 2.661 3 S HA 0.360 4.836 4.470 0.011 0.000 0.265 3 S C -1.891 172.709 174.600 0.001 0.000 1.225 3 S CA -1.117 57.084 58.200 0.003 0.000 0.986 3 S CB 0.880 64.079 63.200 -0.001 0.000 1.008 3 S HN 0.384 nan 8.310 nan 0.000 0.565 4 P HA 0.028 nan 4.420 nan 0.000 0.216 4 P C 1.557 178.852 177.300 -0.009 0.000 1.153 4 P CA 1.792 64.888 63.100 -0.006 0.000 0.848 4 P CB -0.269 31.428 31.700 -0.005 0.000 0.787 5 A N -0.150 122.665 122.820 -0.008 0.000 1.933 5 A HA -0.218 4.108 4.320 0.011 0.000 0.218 5 A C 2.017 179.593 177.584 -0.012 0.000 1.175 5 A CA 1.935 53.966 52.037 -0.010 0.000 0.628 5 A CB -1.394 17.600 19.000 -0.010 0.000 0.814 5 A HN 0.088 nan 8.150 nan 0.000 0.444 6 D N -0.008 120.387 120.400 -0.008 0.000 2.097 6 D HA -0.139 4.508 4.640 0.011 0.000 0.195 6 D C 1.910 178.193 176.300 -0.027 0.000 0.989 6 D CA 1.497 55.493 54.000 -0.007 0.000 0.827 6 D CB -0.278 40.530 40.800 0.014 0.000 0.966 6 D HN 0.510 nan 8.370 nan 0.000 0.456 7 K N 0.089 120.473 120.400 -0.027 0.000 2.103 7 K HA -0.082 4.245 4.320 0.011 0.000 0.207 7 K C 2.158 178.722 176.600 -0.060 0.000 1.048 7 K CA 1.264 57.519 56.287 -0.054 0.000 0.930 7 K CB -0.177 32.302 32.500 -0.036 0.000 0.716 7 K HN 0.069 nan 8.250 nan 0.000 0.444 8 T N 1.337 115.870 114.554 -0.036 0.000 2.821 8 T HA -0.076 4.281 4.350 0.011 0.000 0.267 8 T C 1.519 176.203 174.700 -0.027 0.000 1.046 8 T CA 1.201 63.284 62.100 -0.028 0.000 1.139 8 T CB -0.228 68.630 68.868 -0.016 0.000 0.871 8 T HN 0.191 nan 8.240 nan 0.000 0.454 9 N N 1.076 119.760 118.700 -0.027 0.000 2.120 9 N HA -0.060 4.686 4.740 0.011 0.000 0.188 9 N C 1.986 177.484 175.510 -0.020 0.000 1.024 9 N CA 0.758 53.798 53.050 -0.016 0.000 0.852 9 N CB -0.798 37.680 38.487 -0.015 0.000 1.003 9 N HN 0.220 nan 8.380 nan 0.000 0.424 10 V N 1.342 121.210 119.914 -0.076 0.000 2.295 10 V HA -0.196 3.930 4.120 0.011 0.000 0.246 10 V C 2.200 178.237 176.094 -0.095 0.000 1.049 10 V CA 1.522 63.727 62.300 -0.159 0.000 1.024 10 V CB -0.426 31.125 31.823 -0.454 0.000 0.648 10 V HN 0.261 nan 8.190 nan 0.000 0.447 11 K N 0.067 120.412 120.400 -0.092 0.000 2.103 11 K HA -0.142 4.184 4.320 0.011 0.000 0.207 11 K C 2.252 178.876 176.600 0.040 0.000 1.048 11 K CA 1.502 57.775 56.287 -0.024 0.000 0.930 11 K CB -0.403 32.071 32.500 -0.043 0.000 0.716 11 K HN 0.496 nan 8.250 nan 0.000 0.444 12 A N 1.067 123.905 122.820 0.029 0.000 1.872 12 A HA -0.060 4.267 4.320 0.011 0.000 0.214 12 A C 2.329 179.958 177.584 0.075 0.000 1.187 12 A CA 1.685 53.748 52.037 0.044 0.000 0.614 12 A CB -0.726 18.291 19.000 0.029 0.000 0.826 12 A HN 0.323 nan 8.150 nan 0.000 0.442 13 A N -1.617 121.261 122.820 0.096 0.000 1.902 13 A HA -0.187 4.139 4.320 0.011 0.000 0.217 13 A C 2.143 179.836 177.584 0.182 0.000 1.181 13 A CA 1.336 53.457 52.037 0.140 0.000 0.623 13 A CB -0.859 18.244 19.000 0.170 0.000 0.818 13 A HN 0.823 nan 8.150 nan 0.000 0.443 14 W N 0.703 122.002 121.300 -0.002 0.000 2.467 14 W HA -0.078 4.589 4.660 0.011 0.000 0.275 14 W C 2.062 178.588 176.519 0.011 0.000 1.239 14 W CA 1.137 58.488 57.345 0.009 0.000 1.266 14 W CB -0.265 29.172 29.460 -0.038 0.000 1.112 14 W HN 0.412 nan 8.180 nan 0.000 0.576 15 G N 0.806 109.685 108.800 0.131 0.000 2.440 15 G HA2 -0.302 3.664 3.960 0.011 0.000 0.218 15 G HA3 -0.302 3.664 3.960 0.011 0.000 0.218 15 G C 1.650 176.537 174.900 -0.020 0.000 1.154 15 G CA 0.855 45.982 45.100 0.045 0.000 0.767 15 G HN 0.032 nan 8.290 nan 0.000 0.552 16 K N 0.348 120.747 120.400 -0.002 0.000 2.097 16 K HA -0.002 4.325 4.320 0.011 0.000 0.205 16 K C 2.683 179.258 176.600 -0.042 0.000 1.050 16 K CA 0.787 57.072 56.287 -0.003 0.000 0.938 16 K CB -0.509 32.013 32.500 0.035 0.000 0.718 16 K HN 0.242 nan 8.250 nan 0.000 0.442 17 V N 0.303 120.135 119.914 -0.136 0.000 2.252 17 V HA -0.242 3.884 4.120 0.011 0.000 0.249 17 V C 1.864 177.773 176.094 -0.308 0.000 1.056 17 V CA 1.920 64.061 62.300 -0.265 0.000 1.022 17 V CB -1.164 30.264 31.823 -0.658 0.000 0.641 17 V HN 0.704 nan 8.190 nan 0.000 0.445 18 G N -0.113 108.477 108.800 -0.350 0.000 2.591 18 G HA2 -0.330 3.636 3.960 0.011 0.000 0.298 18 G HA3 -0.330 3.636 3.960 0.011 0.000 0.298 18 G C 1.022 175.743 174.900 -0.299 0.000 1.195 18 G CA 0.631 45.585 45.100 -0.244 0.000 0.989 18 G HN 1.289 nan 8.290 nan 0.000 0.551 19 A N -0.882 121.748 122.820 -0.315 0.000 2.209 19 A HA 0.216 4.543 4.320 0.011 0.000 0.212 19 A C 1.659 178.926 177.584 -0.528 0.000 1.158 19 A CA 1.800 53.615 52.037 -0.371 0.000 0.742 19 A CB -0.442 18.338 19.000 -0.367 0.000 0.790 19 A HN 0.702 nan 8.150 nan 0.000 0.472 20 H N -0.870 117.928 119.070 -0.454 0.000 2.539 20 H HA 0.271 4.833 4.556 0.010 0.000 0.269 20 H C 2.231 177.081 175.328 -0.796 0.000 0.980 20 H CA 0.574 56.212 56.048 -0.685 0.000 1.152 20 H CB -0.092 28.982 29.762 -1.146 0.000 1.407 20 H HN 0.551 nan 8.280 nan 0.000 0.564 21 A N 1.082 123.604 122.820 -0.498 0.000 1.903 21 A HA -0.193 4.134 4.320 0.011 0.000 0.219 21 A C 2.768 180.272 177.584 -0.132 0.000 1.191 21 A CA 1.872 53.683 52.037 -0.377 0.000 0.638 21 A CB -1.157 17.703 19.000 -0.233 0.000 0.823 21 A HN 0.466 nan 8.150 nan 0.000 0.451 22 G N -0.890 107.852 108.800 -0.098 0.000 2.421 22 G HA2 -0.274 3.692 3.960 0.011 0.000 0.216 22 G HA3 -0.274 3.692 3.960 0.011 0.000 0.216 22 G C 1.508 176.406 174.900 -0.003 0.000 1.171 22 G CA 1.081 46.173 45.100 -0.013 0.000 0.775 22 G HN 0.669 nan 8.290 nan 0.000 0.543 23 E N -0.652 119.515 120.200 -0.055 0.000 2.110 23 E HA -0.170 4.187 4.350 0.011 0.000 0.193 23 E C 2.143 178.822 176.600 0.132 0.000 0.988 23 E CA 0.849 57.257 56.400 0.012 0.000 0.804 23 E CB -0.165 29.530 29.700 -0.008 0.000 0.745 23 E HN 0.499 nan 8.360 nan 0.000 0.458 24 Y N -0.070 120.182 120.300 -0.080 0.000 2.263 24 Y HA 0.020 4.576 4.550 0.010 0.000 0.292 24 Y C 2.521 178.434 175.900 0.021 0.000 1.130 24 Y CA 0.994 59.036 58.100 -0.096 0.000 1.179 24 Y CB -1.203 37.160 38.460 -0.162 0.000 0.998 24 Y HN 0.142 nan 8.280 nan 0.000 0.532 25 G N -0.376 108.562 108.800 0.229 0.000 2.422 25 G HA2 -0.171 3.796 3.960 0.011 0.000 0.218 25 G HA3 -0.171 3.796 3.960 0.011 0.000 0.218 25 G C 1.945 176.999 174.900 0.257 0.000 1.146 25 G CA 1.106 46.358 45.100 0.254 0.000 0.769 25 G HN 0.442 nan 8.290 nan 0.000 0.547 26 A N 0.708 123.633 122.820 0.175 0.000 1.898 26 A HA 0.022 4.348 4.320 0.011 0.000 0.216 26 A C 2.150 179.811 177.584 0.128 0.000 1.181 26 A CA 1.918 54.038 52.037 0.138 0.000 0.620 26 A CB -0.451 18.586 19.000 0.062 0.000 0.819 26 A HN 0.473 nan 8.150 nan 0.000 0.442 27 E N 0.069 120.339 120.200 0.117 0.000 2.077 27 E HA -0.131 4.225 4.350 0.011 0.000 0.193 27 E C 2.074 178.700 176.600 0.044 0.000 0.989 27 E CA 1.080 57.536 56.400 0.093 0.000 0.800 27 E CB -0.264 29.503 29.700 0.111 0.000 0.746 27 E HN 0.510 nan 8.360 nan 0.000 0.452 28 A N 0.158 122.999 122.820 0.036 0.000 1.902 28 A HA -0.175 4.152 4.320 0.011 0.000 0.217 28 A C 1.914 179.393 177.584 -0.175 0.000 1.181 28 A CA 1.362 53.362 52.037 -0.063 0.000 0.623 28 A CB -0.950 18.016 19.000 -0.056 0.000 0.818 28 A HN 0.441 nan 8.150 nan 0.000 0.443 29 Y N -0.082 120.098 120.300 -0.200 0.000 2.128 29 Y HA -0.230 4.326 4.550 0.009 0.000 0.284 29 Y C 2.536 178.060 175.900 -0.627 0.000 1.154 29 Y CA 1.997 59.801 58.100 -0.494 0.000 1.149 29 Y CB -0.214 37.959 38.460 -0.478 0.000 0.976 29 Y HN 0.584 nan 8.280 nan 0.000 0.505 30 E N 0.448 120.592 120.200 -0.093 0.000 2.110 30 E HA -0.235 4.121 4.350 0.011 0.000 0.193 30 E C 2.134 178.742 176.600 0.013 0.000 0.988 30 E CA 1.249 57.677 56.400 0.046 0.000 0.804 30 E CB -0.079 29.711 29.700 0.151 0.000 0.745 30 E HN 0.417 nan 8.360 nan 0.000 0.458 31 R N 0.057 120.535 120.500 -0.036 0.000 2.081 31 R HA -0.127 4.219 4.340 0.011 0.000 0.235 31 R C 2.576 178.850 176.300 -0.044 0.000 1.131 31 R CA 1.843 57.918 56.100 -0.042 0.000 0.960 31 R CB -0.412 29.850 30.300 -0.063 0.000 0.856 31 R HN 0.345 nan 8.270 nan 0.000 0.436 32 M N 0.104 119.645 119.600 -0.099 0.000 2.099 32 M HA -0.143 4.343 4.480 0.011 0.000 0.262 32 M C 1.367 177.733 176.300 0.110 0.000 1.067 32 M CA 1.712 57.020 55.300 0.015 0.000 1.124 32 M CB 0.001 32.487 32.600 -0.189 0.000 1.353 32 M HN 0.013 nan 8.290 nan 0.000 0.410 33 F N 0.679 120.690 119.950 0.101 0.000 2.161 33 F HA -0.183 4.349 4.527 0.009 0.000 0.300 33 F C 2.082 177.916 175.800 0.057 0.000 1.089 33 F CA 1.232 59.288 58.000 0.093 0.000 1.282 33 F CB -1.095 37.945 39.000 0.068 0.000 1.010 33 F HN 0.179 nan 8.300 nan 0.000 0.485 34 L N -1.583 119.758 121.223 0.196 0.000 2.162 34 L HA -0.086 4.261 4.340 0.011 0.000 0.205 34 L C 2.296 179.144 176.870 -0.037 0.000 1.086 34 L CA 0.897 55.784 54.840 0.078 0.000 0.778 34 L CB -0.599 41.484 42.059 0.040 0.000 0.928 34 L HN -0.022 nan 8.230 nan 0.000 0.446 35 S N -0.652 114.950 115.700 -0.163 0.000 2.436 35 S HA 0.065 4.541 4.470 0.011 0.000 0.228 35 S C 0.133 174.353 174.600 -0.634 0.000 1.014 35 S CA 0.686 58.592 58.200 -0.490 0.000 0.950 35 S CB 0.072 62.757 63.200 -0.858 0.000 0.784 35 S HN 0.157 nan 8.310 nan 0.000 0.504 36 F N 0.711 120.721 119.950 0.099 0.000 2.691 36 F HA 0.401 4.934 4.527 0.011 0.000 0.371 36 F C -2.437 173.452 175.800 0.148 0.000 1.159 36 F CA -2.459 55.604 58.000 0.104 0.000 1.174 36 F CB 1.285 40.340 39.000 0.091 0.000 1.419 36 F HN -0.098 nan 8.300 nan 0.000 0.514 37 P HA -0.119 nan 4.420 nan 0.000 0.222 37 P C 1.729 179.152 177.300 0.205 0.000 1.147 37 P CA 1.374 64.592 63.100 0.196 0.000 0.790 37 P CB -0.065 31.705 31.700 0.117 0.000 0.780 38 T N -3.748 110.935 114.554 0.214 0.000 3.007 38 T HA -0.119 4.238 4.350 0.011 0.000 0.270 38 T C 1.604 176.453 174.700 0.249 0.000 1.107 38 T CA 1.699 63.908 62.100 0.181 0.000 1.118 38 T CB -1.683 67.279 68.868 0.156 0.000 0.889 38 T HN 0.219 nan 8.240 nan 0.000 0.506 39 T N -0.094 114.673 114.554 0.356 0.000 3.035 39 T HA 0.084 4.440 4.350 0.011 0.000 0.268 39 T C 1.747 176.807 174.700 0.599 0.000 1.109 39 T CA 0.472 62.878 62.100 0.509 0.000 1.119 39 T CB -0.415 68.734 68.868 0.469 0.000 0.900 39 T HN 0.445 nan 8.240 nan 0.000 0.503 40 K N 1.415 122.047 120.400 0.386 0.000 2.362 40 K HA -0.045 4.282 4.320 0.011 0.000 0.200 40 K C 2.552 179.239 176.600 0.146 0.000 1.046 40 K CA 1.465 57.858 56.287 0.176 0.000 0.952 40 K CB -0.424 32.069 32.500 -0.011 0.000 0.753 40 K HN 0.671 nan 8.250 nan 0.000 0.466 41 T N -1.761 112.835 114.554 0.071 0.000 2.977 41 T HA -0.154 4.203 4.350 0.011 0.000 0.271 41 T C 1.426 175.963 174.700 -0.272 0.000 1.105 41 T CA 0.892 62.917 62.100 -0.125 0.000 1.116 41 T CB -0.294 68.424 68.868 -0.249 0.000 0.878 41 T HN 0.188 nan 8.240 nan 0.000 0.509 42 Y N -0.135 120.198 120.300 0.054 0.000 2.466 42 Y HA 0.431 4.986 4.550 0.009 0.000 0.272 42 Y C 0.459 176.080 175.900 -0.465 0.000 1.169 42 Y CA -0.844 57.145 58.100 -0.184 0.000 1.285 42 Y CB 0.117 38.426 38.460 -0.251 0.000 1.078 42 Y HN 0.252 nan 8.280 nan 0.000 0.523 43 F N -0.017 119.974 119.950 0.068 0.000 2.761 43 F HA 0.340 4.875 4.527 0.013 0.000 0.367 43 F C -1.806 173.984 175.800 -0.016 0.000 1.386 43 F CA -2.008 55.929 58.000 -0.105 0.000 1.177 43 F CB 0.590 39.385 39.000 -0.341 0.000 1.092 43 F HN -0.107 nan 8.300 nan 0.000 0.517 44 P HA -0.177 nan 4.420 nan 0.000 0.221 44 P C 1.165 178.615 177.300 0.250 0.000 1.150 44 P CA 1.556 64.760 63.100 0.173 0.000 0.800 44 P CB -0.154 31.602 31.700 0.093 0.000 0.787 45 H N -3.109 116.034 119.070 0.121 0.000 2.533 45 H HA 0.222 4.785 4.556 0.012 0.000 0.271 45 H C -0.049 175.493 175.328 0.356 0.000 1.000 45 H CA -0.677 55.484 56.048 0.188 0.000 1.149 45 H CB -0.830 29.032 29.762 0.167 0.000 1.375 45 H HN 0.013 nan 8.280 nan 0.000 0.582 46 F N 1.735 121.568 119.950 -0.195 0.000 2.470 46 F HA 0.251 4.786 4.527 0.014 0.000 0.329 46 F C 0.353 176.094 175.800 -0.098 0.000 1.072 46 F CA -1.924 55.964 58.000 -0.188 0.000 0.989 46 F CB 1.512 40.401 39.000 -0.184 0.000 1.193 46 F HN -0.034 nan 8.300 nan 0.000 0.481 47 D N 2.797 123.196 120.400 -0.001 0.000 2.339 47 D HA 0.157 4.803 4.640 0.011 0.000 0.256 47 D C 0.307 176.604 176.300 -0.005 0.000 1.214 47 D CA 0.292 54.282 54.000 -0.017 0.000 0.877 47 D CB 0.526 41.287 40.800 -0.064 0.000 1.111 47 D HN 0.491 nan 8.370 nan 0.000 0.478 48 L N 2.759 123.976 121.223 -0.010 0.000 2.653 48 L HA 0.095 4.442 4.340 0.011 0.000 0.231 48 L C 0.881 177.765 176.870 0.024 0.000 1.153 48 L CA -0.285 54.534 54.840 -0.035 0.000 0.933 48 L CB -0.256 41.677 42.059 -0.210 0.000 1.175 48 L HN 0.302 nan 8.230 nan 0.000 0.473 49 S N -2.023 113.693 115.700 0.026 0.000 2.585 49 S HA 0.045 4.521 4.470 0.011 0.000 0.273 49 S C 0.082 174.734 174.600 0.087 0.000 1.339 49 S CA -0.545 57.693 58.200 0.063 0.000 1.028 49 S CB 0.545 63.772 63.200 0.046 0.000 0.906 49 S HN 0.321 nan 8.310 nan 0.000 0.528 50 H N 1.105 120.198 119.070 0.040 0.000 3.192 50 H HA 0.316 4.878 4.556 0.010 0.000 0.295 50 H C 1.606 176.952 175.328 0.030 0.000 0.943 50 H CA 1.713 57.788 56.048 0.044 0.000 1.416 50 H CB -0.570 29.213 29.762 0.035 0.000 1.434 50 H HN 1.223 nan 8.280 nan 0.000 0.565 51 G N 3.215 111.696 108.800 -0.531 0.000 2.159 51 G HA2 -0.329 3.638 3.960 0.011 0.000 0.256 51 G HA3 -0.329 3.638 3.960 0.011 0.000 0.256 51 G C 0.453 175.253 174.900 -0.168 0.000 0.977 51 G CA 0.473 45.333 45.100 -0.400 0.000 0.652 51 G HN 1.122 nan 8.290 nan 0.000 0.531 52 S N 0.107 115.738 115.700 -0.114 0.000 2.558 52 S HA 0.539 5.015 4.470 0.011 0.000 0.288 52 S C 1.862 176.391 174.600 -0.118 0.000 1.318 52 S CA 0.659 58.802 58.200 -0.095 0.000 1.056 52 S CB 1.423 64.576 63.200 -0.079 0.000 0.853 52 S HN 1.796 nan 8.310 nan 0.000 0.505 53 A N 3.464 126.209 122.820 -0.125 0.000 1.972 53 A HA -0.090 4.237 4.320 0.011 0.000 0.219 53 A C 2.287 179.762 177.584 -0.182 0.000 1.169 53 A CA 1.652 53.612 52.037 -0.128 0.000 0.635 53 A CB -0.846 18.087 19.000 -0.111 0.000 0.810 53 A HN 0.958 nan 8.150 nan 0.000 0.446 54 Q N -0.651 118.972 119.800 -0.295 0.000 2.084 54 Q HA -0.112 4.235 4.340 0.011 0.000 0.202 54 Q C 2.097 177.883 176.000 -0.356 0.000 0.978 54 Q CA 1.739 57.212 55.803 -0.550 0.000 0.844 54 Q CB -0.249 27.859 28.738 -1.050 0.000 0.898 54 Q HN 0.498 nan 8.270 nan 0.000 0.426 55 V N 1.027 120.846 119.914 -0.160 0.000 2.427 55 V HA -0.257 3.870 4.120 0.011 0.000 0.248 55 V C 1.919 177.990 176.094 -0.039 0.000 1.051 55 V CA 1.731 64.028 62.300 -0.005 0.000 1.048 55 V CB -0.395 31.471 31.823 0.072 0.000 0.666 55 V HN 0.301 nan 8.190 nan 0.000 0.456 56 K N 0.429 120.793 120.400 -0.060 0.000 2.057 56 K HA -0.105 4.221 4.320 0.011 0.000 0.207 56 K C 2.242 178.823 176.600 -0.032 0.000 1.049 56 K CA 1.514 57.776 56.287 -0.042 0.000 0.931 56 K CB -0.595 31.873 32.500 -0.053 0.000 0.714 56 K HN 0.550 nan 8.250 nan 0.000 0.440 57 G N 1.026 109.795 108.800 -0.051 0.000 2.421 57 G HA2 -0.283 3.684 3.960 0.011 0.000 0.217 57 G HA3 -0.283 3.684 3.960 0.011 0.000 0.217 57 G C 1.498 176.408 174.900 0.017 0.000 1.143 57 G CA 0.547 45.635 45.100 -0.020 0.000 0.784 57 G HN 0.222 nan 8.290 nan 0.000 0.541 58 Q N 0.839 120.648 119.800 0.015 0.000 2.079 58 Q HA 0.077 4.423 4.340 0.011 0.000 0.200 58 Q C 2.507 178.483 176.000 -0.039 0.000 0.974 58 Q CA 2.082 57.883 55.803 -0.003 0.000 0.840 58 Q CB -0.956 27.762 28.738 -0.033 0.000 0.898 58 Q HN 0.273 nan 8.270 nan 0.000 0.430 59 G N 0.724 109.509 108.800 -0.026 0.000 2.440 59 G HA2 -0.318 3.648 3.960 0.011 0.000 0.218 59 G HA3 -0.318 3.648 3.960 0.011 0.000 0.218 59 G C 1.434 176.408 174.900 0.123 0.000 1.154 59 G CA 0.966 46.127 45.100 0.101 0.000 0.767 59 G HN 0.430 nan 8.290 nan 0.000 0.552 60 K N 0.501 120.947 120.400 0.076 0.000 2.062 60 K HA -0.009 4.317 4.320 0.011 0.000 0.205 60 K C 2.441 179.103 176.600 0.104 0.000 1.051 60 K CA 1.024 57.357 56.287 0.076 0.000 0.941 60 K CB -0.160 32.362 32.500 0.037 0.000 0.719 60 K HN 0.195 nan 8.250 nan 0.000 0.440 61 K N 0.287 120.748 120.400 0.102 0.000 2.057 61 K HA -0.084 4.242 4.320 0.011 0.000 0.207 61 K C 1.993 178.692 176.600 0.165 0.000 1.049 61 K CA 1.251 57.612 56.287 0.124 0.000 0.931 61 K CB 0.007 32.578 32.500 0.119 0.000 0.714 61 K HN -0.011 nan 8.250 nan 0.000 0.440 62 V N 1.336 121.369 119.914 0.199 0.000 2.427 62 V HA -0.226 3.900 4.120 0.011 0.000 0.248 62 V C 2.309 178.555 176.094 0.252 0.000 1.051 62 V CA 1.901 64.350 62.300 0.248 0.000 1.048 62 V CB -0.531 31.505 31.823 0.355 0.000 0.666 62 V HN 0.340 nan 8.190 nan 0.000 0.456 63 A N -0.172 122.811 122.820 0.272 0.000 1.902 63 A HA -0.256 4.070 4.320 0.011 0.000 0.217 63 A C 2.019 179.808 177.584 0.341 0.000 1.181 63 A CA 2.038 54.296 52.037 0.368 0.000 0.623 63 A CB -0.639 18.526 19.000 0.274 0.000 0.818 63 A HN 0.506 nan 8.150 nan 0.000 0.443 64 D N 0.005 120.540 120.400 0.226 0.000 2.104 64 D HA -0.087 4.559 4.640 0.011 0.000 0.194 64 D C 2.213 178.617 176.300 0.173 0.000 0.994 64 D CA 1.669 55.782 54.000 0.188 0.000 0.830 64 D CB -0.383 40.499 40.800 0.135 0.000 0.959 64 D HN 0.412 nan 8.370 nan 0.000 0.452 65 A N 0.114 123.028 122.820 0.155 0.000 1.969 65 A HA -0.112 4.214 4.320 0.011 0.000 0.218 65 A C 2.054 179.687 177.584 0.083 0.000 1.169 65 A CA 0.755 52.864 52.037 0.120 0.000 0.635 65 A CB -0.432 18.642 19.000 0.123 0.000 0.810 65 A HN 0.146 nan 8.150 nan 0.000 0.445 66 L N -0.289 120.977 121.223 0.073 0.000 2.056 66 L HA -0.100 4.247 4.340 0.011 0.000 0.207 66 L C 2.684 179.421 176.870 -0.222 0.000 1.078 66 L CA 2.353 57.132 54.840 -0.103 0.000 0.749 66 L CB -1.418 40.526 42.059 -0.192 0.000 0.901 66 L HN 0.361 nan 8.230 nan 0.000 0.433 67 T N -0.733 113.843 114.554 0.037 0.000 2.708 67 T HA -0.199 4.157 4.350 0.011 0.000 0.266 67 T C 1.753 176.492 174.700 0.064 0.000 1.037 67 T CA 1.568 63.754 62.100 0.143 0.000 1.146 67 T CB -0.294 68.797 68.868 0.371 0.000 0.865 67 T HN 0.275 nan 8.240 nan 0.000 0.435 68 N N 1.512 120.282 118.700 0.116 0.000 2.104 68 N HA -0.071 4.675 4.740 0.011 0.000 0.190 68 N C 1.865 177.493 175.510 0.198 0.000 1.024 68 N CA 1.690 54.849 53.050 0.182 0.000 0.853 68 N CB -0.502 38.085 38.487 0.168 0.000 1.008 68 N HN 0.378 nan 8.380 nan 0.000 0.424 69 A N -0.261 122.629 122.820 0.116 0.000 1.969 69 A HA -0.006 4.321 4.320 0.011 0.000 0.218 69 A C 2.439 180.098 177.584 0.125 0.000 1.169 69 A CA 1.269 53.393 52.037 0.145 0.000 0.635 69 A CB -0.669 18.398 19.000 0.111 0.000 0.810 69 A HN 0.179 nan 8.150 nan 0.000 0.445 70 V N -0.228 119.668 119.914 -0.030 0.000 2.427 70 V HA -0.221 3.905 4.120 0.011 0.000 0.248 70 V C 3.002 179.007 176.094 -0.149 0.000 1.051 70 V CA 1.816 63.990 62.300 -0.209 0.000 1.048 70 V CB -0.981 30.590 31.823 -0.421 0.000 0.666 70 V HN 0.599 nan 8.190 nan 0.000 0.456 71 A N -1.297 121.426 122.820 -0.161 0.000 1.969 71 A HA -0.158 4.168 4.320 0.011 0.000 0.218 71 A C 1.634 178.869 177.584 -0.581 0.000 1.169 71 A CA 1.241 53.072 52.037 -0.343 0.000 0.635 71 A CB -0.412 18.327 19.000 -0.434 0.000 0.810 71 A HN 0.700 nan 8.150 nan 0.000 0.445 72 H N -1.202 117.878 119.070 0.016 0.000 2.481 72 H HA 0.235 4.797 4.556 0.011 0.000 0.273 72 H C 1.226 176.571 175.328 0.028 0.000 1.145 72 H CA -0.010 56.050 56.048 0.020 0.000 0.964 72 H CB 0.210 29.985 29.762 0.022 0.000 1.722 72 H HN 0.217 nan 8.280 nan 0.000 0.573 73 V N 0.789 120.733 119.914 0.051 0.000 2.568 73 V HA -0.201 3.925 4.120 0.011 0.000 0.253 73 V C 1.263 177.399 176.094 0.069 0.000 1.072 73 V CA 1.949 64.295 62.300 0.077 0.000 1.084 73 V CB 0.057 31.894 31.823 0.023 0.000 0.676 73 V HN 0.463 nan 8.190 nan 0.000 0.469 74 D N -0.681 119.751 120.400 0.054 0.000 2.340 74 D HA 0.012 4.658 4.640 0.011 0.000 0.220 74 D C 0.493 176.824 176.300 0.052 0.000 1.039 74 D CA 0.627 54.653 54.000 0.044 0.000 0.866 74 D CB 0.350 41.169 40.800 0.032 0.000 0.913 74 D HN 0.543 nan 8.370 nan 0.000 0.523 75 D N 0.003 120.449 120.400 0.077 0.000 2.997 75 D HA 0.145 4.791 4.640 0.011 0.000 0.362 75 D C 1.088 177.424 176.300 0.060 0.000 1.298 75 D CA -0.145 53.892 54.000 0.062 0.000 0.756 75 D CB 0.081 40.923 40.800 0.069 0.000 1.216 75 D HN -0.212 nan 8.370 nan 0.000 0.496 76 M N 0.168 119.799 119.600 0.052 0.000 2.132 76 M HA 0.061 4.547 4.480 0.011 0.000 0.263 76 M C -0.970 175.330 176.300 -0.000 0.000 1.065 76 M CA 1.384 56.707 55.300 0.038 0.000 1.122 76 M CB -0.397 32.216 32.600 0.022 0.000 1.365 76 M HN 0.115 nan 8.290 nan 0.000 0.411 77 P HA -0.157 nan 4.420 nan 0.000 0.216 77 P C 0.905 178.196 177.300 -0.015 0.000 1.150 77 P CA 1.257 64.345 63.100 -0.020 0.000 0.837 77 P CB -0.333 31.356 31.700 -0.019 0.000 0.786 78 N N -0.100 118.592 118.700 -0.014 0.000 2.207 78 N HA -0.064 4.682 4.740 0.011 0.000 0.182 78 N C 1.563 177.045 175.510 -0.046 0.000 1.020 78 N CA 1.457 54.492 53.050 -0.025 0.000 0.858 78 N CB -0.577 37.895 38.487 -0.025 0.000 0.991 78 N HN -0.045 nan 8.380 nan 0.000 0.427 79 A N 0.482 123.270 122.820 -0.053 0.000 2.014 79 A HA 0.124 4.450 4.320 0.011 0.000 0.218 79 A C 1.968 179.532 177.584 -0.032 0.000 1.163 79 A CA 0.508 52.490 52.037 -0.092 0.000 0.652 79 A CB -0.240 18.698 19.000 -0.104 0.000 0.808 79 A HN 0.334 nan 8.150 nan 0.000 0.449 80 L N -0.800 120.416 121.223 -0.010 0.000 2.700 80 L HA 0.109 4.455 4.340 0.011 0.000 0.234 80 L C 2.168 179.046 176.870 0.013 0.000 1.156 80 L CA 0.254 55.097 54.840 0.005 0.000 0.946 80 L CB -0.039 42.012 42.059 -0.015 0.000 1.216 80 L HN 0.383 nan 8.230 nan 0.000 0.493 81 S N 1.198 116.902 115.700 0.006 0.000 2.368 81 S HA -0.296 4.181 4.470 0.011 0.000 0.226 81 S C 2.160 176.782 174.600 0.036 0.000 1.044 81 S CA 2.032 60.241 58.200 0.015 0.000 1.062 81 S CB 0.097 63.300 63.200 0.006 0.000 0.931 81 S HN 0.566 nan 8.310 nan 0.000 0.440 82 A N 0.345 123.189 122.820 0.040 0.000 1.969 82 A HA 0.070 4.396 4.320 0.011 0.000 0.218 82 A C 2.041 179.676 177.584 0.085 0.000 1.169 82 A CA 1.146 53.217 52.037 0.056 0.000 0.635 82 A CB -0.541 18.487 19.000 0.047 0.000 0.810 82 A HN 0.495 nan 8.150 nan 0.000 0.445 83 L N 0.611 121.896 121.223 0.104 0.000 2.109 83 L HA -0.092 4.254 4.340 0.011 0.000 0.207 83 L C 2.891 179.919 176.870 0.264 0.000 1.086 83 L CA 2.376 57.333 54.840 0.196 0.000 0.760 83 L CB -0.681 41.478 42.059 0.168 0.000 0.910 83 L HN 0.542 nan 8.230 nan 0.000 0.437 84 S N -1.880 113.893 115.700 0.121 0.000 2.402 84 S HA -0.155 4.321 4.470 0.011 0.000 0.229 84 S C 1.701 176.336 174.600 0.060 0.000 1.021 84 S CA 1.034 59.286 58.200 0.086 0.000 0.974 84 S CB -0.470 62.738 63.200 0.013 0.000 0.800 84 S HN 0.384 nan 8.310 nan 0.000 0.484 85 D N 1.526 121.956 120.400 0.050 0.000 2.117 85 D HA 0.005 4.651 4.640 0.011 0.000 0.198 85 D C 1.864 178.160 176.300 -0.006 0.000 0.982 85 D CA 0.877 54.891 54.000 0.023 0.000 0.828 85 D CB -0.376 40.485 40.800 0.101 0.000 0.967 85 D HN 0.422 nan 8.370 nan 0.000 0.464 86 L N -0.119 121.131 121.223 0.046 0.000 2.072 86 L HA -0.090 4.256 4.340 0.011 0.000 0.205 86 L C 1.963 178.774 176.870 -0.097 0.000 1.079 86 L CA 1.776 56.606 54.840 -0.017 0.000 0.752 86 L CB -0.384 41.655 42.059 -0.033 0.000 0.906 86 L HN -0.017 nan 8.230 nan 0.000 0.436 87 H N -0.384 118.690 119.070 0.005 0.000 2.326 87 H HA 0.049 4.610 4.556 0.009 0.000 0.301 87 H C 2.238 177.453 175.328 -0.188 0.000 1.081 87 H CA 1.617 57.695 56.048 0.049 0.000 1.334 87 H CB -0.309 29.604 29.762 0.252 0.000 1.385 87 H HN 0.508 nan 8.280 nan 0.000 0.504 88 A N 0.341 123.024 122.820 -0.227 0.000 1.902 88 A HA -0.187 4.139 4.320 0.011 0.000 0.217 88 A C 1.478 178.657 177.584 -0.674 0.000 1.181 88 A CA 1.852 53.419 52.037 -0.783 0.000 0.623 88 A CB -0.234 18.370 19.000 -0.660 0.000 0.818 88 A HN 0.475 nan 8.150 nan 0.000 0.443 89 H N -1.319 117.655 119.070 -0.160 0.000 2.729 89 H HA 0.195 4.756 4.556 0.008 0.000 0.263 89 H C 1.413 176.677 175.328 -0.106 0.000 0.961 89 H CA 1.043 57.018 56.048 -0.122 0.000 1.217 89 H CB 0.313 30.033 29.762 -0.070 0.000 1.447 89 H HN 0.480 nan 8.280 nan 0.000 0.496 90 K N 0.289 120.678 120.400 -0.018 0.000 2.309 90 K HA 0.215 4.541 4.320 0.011 0.000 0.210 90 K C 2.141 178.695 176.600 -0.078 0.000 1.114 90 K CA 0.027 56.290 56.287 -0.040 0.000 0.912 90 K CB 0.173 32.649 32.500 -0.040 0.000 1.198 90 K HN 0.056 nan 8.250 nan 0.000 0.471 91 L N 0.908 122.062 121.223 -0.115 0.000 2.131 91 L HA 0.043 4.390 4.340 0.011 0.000 0.206 91 L C 0.263 177.118 176.870 -0.025 0.000 1.087 91 L CA 0.395 55.174 54.840 -0.103 0.000 0.767 91 L CB -0.390 41.552 42.059 -0.195 0.000 0.917 91 L HN 0.161 nan 8.230 nan 0.000 0.441 92 R N -0.293 120.169 120.500 -0.063 0.000 3.251 92 R HA -0.136 4.211 4.340 0.011 0.000 0.249 92 R C -0.737 175.660 176.300 0.161 0.000 0.949 92 R CA -0.006 56.058 56.100 -0.061 0.000 0.645 92 R CB -2.144 28.120 30.300 -0.060 0.000 1.065 92 R HN 0.038 nan 8.270 nan 0.000 0.452 93 V N 1.086 121.127 119.914 0.212 0.000 2.572 93 V HA -0.002 4.124 4.120 0.011 0.000 0.291 93 V C 1.237 177.503 176.094 0.287 0.000 1.039 93 V CA -0.228 62.062 62.300 -0.016 0.000 1.055 93 V CB 1.130 32.784 31.823 -0.282 0.000 0.969 93 V HN 0.316 nan 8.190 nan 0.000 0.482 94 D N 6.809 127.352 120.400 0.239 0.000 2.525 94 D HA 0.007 4.654 4.640 0.011 0.000 0.235 94 D C -1.674 174.751 176.300 0.209 0.000 1.137 94 D CA -0.961 53.195 54.000 0.260 0.000 0.868 94 D CB 1.834 42.779 40.800 0.242 0.000 1.180 94 D HN 0.285 nan 8.370 nan 0.000 0.465 95 P HA -0.053 nan 4.420 nan 0.000 0.233 95 P C 1.536 178.913 177.300 0.129 0.000 1.167 95 P CA 0.132 63.282 63.100 0.085 0.000 0.770 95 P CB 0.308 31.865 31.700 -0.238 0.000 0.837 96 V N 0.283 120.241 119.914 0.073 0.000 2.392 96 V HA -0.285 3.841 4.120 0.011 0.000 0.249 96 V C 1.760 177.859 176.094 0.009 0.000 1.059 96 V CA 2.160 64.478 62.300 0.029 0.000 1.051 96 V CB -1.552 30.283 31.823 0.021 0.000 0.658 96 V HN 0.186 nan 8.190 nan 0.000 0.455 97 N N -0.417 118.284 118.700 0.001 0.000 2.381 97 N HA -0.083 4.663 4.740 0.011 0.000 0.182 97 N C 1.532 176.917 175.510 -0.209 0.000 1.025 97 N CA 0.974 53.947 53.050 -0.127 0.000 0.888 97 N CB -0.281 38.078 38.487 -0.214 0.000 0.965 97 N HN 0.445 nan 8.380 nan 0.000 0.438 98 F N 1.227 121.092 119.950 -0.141 0.000 2.234 98 F HA -0.040 4.491 4.527 0.007 0.000 0.299 98 F C 2.038 177.755 175.800 -0.138 0.000 1.087 98 F CA 0.969 58.880 58.000 -0.149 0.000 1.340 98 F CB -0.020 38.874 39.000 -0.177 0.000 1.031 98 F HN -0.054 nan 8.300 nan 0.000 0.500 99 K N 0.103 120.523 120.400 0.034 0.000 2.148 99 K HA -0.083 4.243 4.320 0.011 0.000 0.204 99 K C 1.944 178.495 176.600 -0.082 0.000 1.050 99 K CA 0.920 57.190 56.287 -0.028 0.000 0.942 99 K CB -0.200 32.264 32.500 -0.060 0.000 0.724 99 K HN 0.288 nan 8.250 nan 0.000 0.446 100 L N 0.680 121.792 121.223 -0.185 0.000 2.044 100 L HA -0.147 4.200 4.340 0.011 0.000 0.205 100 L C 2.381 179.196 176.870 -0.092 0.000 1.075 100 L CA 0.865 55.527 54.840 -0.298 0.000 0.747 100 L CB -0.462 41.309 42.059 -0.480 0.000 0.903 100 L HN 0.212 nan 8.230 nan 0.000 0.435 101 L N -0.428 120.704 121.223 -0.151 0.000 2.012 101 L HA -0.252 4.094 4.340 0.011 0.000 0.210 101 L C 2.776 179.593 176.870 -0.088 0.000 1.073 101 L CA 1.574 56.294 54.840 -0.199 0.000 0.748 101 L CB -0.195 41.675 42.059 -0.315 0.000 0.891 101 L HN 0.284 nan 8.230 nan 0.000 0.431 102 S N -1.384 114.299 115.700 -0.027 0.000 2.365 102 S HA -0.299 4.177 4.470 0.011 0.000 0.225 102 S C 1.847 176.500 174.600 0.089 0.000 1.039 102 S CA 1.510 59.731 58.200 0.035 0.000 1.033 102 S CB -0.601 62.627 63.200 0.046 0.000 0.887 102 S HN 0.584 nan 8.310 nan 0.000 0.447 103 H N -0.244 118.836 119.070 0.016 0.000 2.352 103 H HA -0.120 4.443 4.556 0.011 0.000 0.299 103 H C 2.009 177.374 175.328 0.061 0.000 1.097 103 H CA 1.726 57.811 56.048 0.062 0.000 1.311 103 H CB -0.265 29.540 29.762 0.072 0.000 1.377 103 H HN 0.413 nan 8.280 nan 0.000 0.504 104 C N 0.736 119.993 119.300 -0.073 0.000 2.450 104 C HA -0.052 4.414 4.460 0.011 0.000 0.279 104 C C 2.843 177.750 174.990 -0.139 0.000 1.335 104 C CA -0.088 58.839 59.018 -0.152 0.000 1.749 104 C CB -0.910 26.799 27.740 -0.052 0.000 1.963 104 C HN 0.526 nan 8.230 nan 0.000 0.501 105 L N 0.683 121.864 121.223 -0.071 0.000 2.056 105 L HA -0.039 4.308 4.340 0.011 0.000 0.207 105 L C 2.286 179.150 176.870 -0.010 0.000 1.078 105 L CA 1.752 56.591 54.840 -0.002 0.000 0.749 105 L CB -1.286 40.817 42.059 0.074 0.000 0.901 105 L HN 0.334 nan 8.230 nan 0.000 0.433 106 L N -1.663 119.551 121.223 -0.014 0.000 2.046 106 L HA -0.219 4.127 4.340 0.011 0.000 0.208 106 L C 2.443 179.154 176.870 -0.266 0.000 1.077 106 L CA 0.796 55.625 54.840 -0.017 0.000 0.747 106 L CB -0.533 41.589 42.059 0.105 0.000 0.896 106 L HN 0.062 nan 8.230 nan 0.000 0.432 107 V N -0.744 118.979 119.914 -0.317 0.000 2.515 107 V HA -0.242 3.884 4.120 0.011 0.000 0.250 107 V C 2.508 178.403 176.094 -0.332 0.000 1.058 107 V CA 2.117 64.195 62.300 -0.369 0.000 1.064 107 V CB -0.595 31.011 31.823 -0.361 0.000 0.675 107 V HN 0.481 nan 8.190 nan 0.000 0.461 108 T N 0.417 114.827 114.554 -0.238 0.000 2.708 108 T HA -0.135 4.221 4.350 0.011 0.000 0.266 108 T C 1.887 176.438 174.700 -0.247 0.000 1.037 108 T CA 1.305 63.294 62.100 -0.185 0.000 1.146 108 T CB -0.292 68.513 68.868 -0.105 0.000 0.865 108 T HN 0.163 nan 8.240 nan 0.000 0.435 109 L N 1.301 122.377 121.223 -0.246 0.000 2.046 109 L HA 0.021 4.367 4.340 0.011 0.000 0.208 109 L C 2.815 179.420 176.870 -0.442 0.000 1.077 109 L CA 1.590 56.289 54.840 -0.234 0.000 0.747 109 L CB -1.437 40.611 42.059 -0.018 0.000 0.896 109 L HN 0.249 nan 8.230 nan 0.000 0.432 110 A N -0.723 121.589 122.820 -0.848 0.000 1.883 110 A HA -0.186 4.140 4.320 0.011 0.000 0.217 110 A C 2.434 179.705 177.584 -0.522 0.000 1.186 110 A CA 1.956 53.355 52.037 -1.063 0.000 0.624 110 A CB -0.931 17.403 19.000 -1.109 0.000 0.822 110 A HN 0.401 nan 8.150 nan 0.000 0.444 111 A N -2.221 120.322 122.820 -0.463 0.000 2.067 111 A HA -0.110 4.217 4.320 0.011 0.000 0.219 111 A C 1.974 179.228 177.584 -0.549 0.000 1.158 111 A CA 1.489 53.253 52.037 -0.455 0.000 0.661 111 A CB -0.595 18.124 19.000 -0.469 0.000 0.801 111 A HN 0.684 nan 8.150 nan 0.000 0.452 112 H N -1.651 117.202 119.070 -0.362 0.000 2.681 112 H HA 0.308 4.870 4.556 0.010 0.000 0.268 112 H C -0.094 175.124 175.328 -0.184 0.000 0.967 112 H CA 0.374 56.223 56.048 -0.331 0.000 1.233 112 H CB 0.393 29.756 29.762 -0.666 0.000 1.445 112 H HN 0.312 nan 8.280 nan 0.000 0.494 113 L N 3.133 124.320 121.223 -0.061 0.000 2.599 113 L HA 0.207 4.553 4.340 0.011 0.000 0.241 113 L C -1.627 175.259 176.870 0.028 0.000 1.207 113 L CA -1.495 53.355 54.840 0.017 0.000 0.987 113 L CB 1.313 43.418 42.059 0.077 0.000 1.318 113 L HN -0.063 nan 8.230 nan 0.000 0.458 114 P HA -0.247 nan 4.420 nan 0.000 0.214 114 P C 1.466 178.800 177.300 0.057 0.000 1.163 114 P CA 1.649 64.755 63.100 0.010 0.000 0.889 114 P CB 0.432 32.124 31.700 -0.013 0.000 0.790 115 A N -0.491 122.358 122.820 0.050 0.000 1.970 115 A HA -0.127 4.200 4.320 0.011 0.000 0.216 115 A C 2.026 179.653 177.584 0.071 0.000 1.170 115 A CA 1.450 53.518 52.037 0.052 0.000 0.645 115 A CB -0.878 18.145 19.000 0.037 0.000 0.816 115 A HN 0.126 nan 8.150 nan 0.000 0.447 116 E N -1.367 118.890 120.200 0.094 0.000 2.318 116 E HA 0.118 4.475 4.350 0.011 0.000 0.193 116 E C 0.286 176.971 176.600 0.141 0.000 0.998 116 E CA -0.008 56.453 56.400 0.102 0.000 0.859 116 E CB -0.144 29.620 29.700 0.107 0.000 0.812 116 E HN 0.518 nan 8.360 nan 0.000 0.492 117 F N 2.891 122.850 119.950 0.014 0.000 2.651 117 F HA 0.071 4.604 4.527 0.010 0.000 0.369 117 F C 0.393 176.213 175.800 0.034 0.000 1.187 117 F CA -0.307 57.700 58.000 0.012 0.000 1.335 117 F CB -0.637 38.342 39.000 -0.035 0.000 1.707 117 F HN -0.175 nan 8.300 nan 0.000 0.637 118 T N 0.527 115.035 114.554 -0.077 0.000 2.816 118 T HA 0.265 4.622 4.350 0.011 0.000 0.282 118 T C -1.537 173.074 174.700 -0.148 0.000 0.993 118 T CA -1.606 60.455 62.100 -0.065 0.000 0.994 118 T CB 1.148 69.997 68.868 -0.031 0.000 1.025 118 T HN 0.067 nan 8.240 nan 0.000 0.529 119 P HA -0.049 nan 4.420 nan 0.000 0.216 119 P C 1.595 178.831 177.300 -0.107 0.000 1.153 119 P CA 1.590 64.646 63.100 -0.073 0.000 0.858 119 P CB -0.316 31.359 31.700 -0.042 0.000 0.789 120 A N -0.981 121.790 122.820 -0.081 0.000 1.968 120 A HA -0.082 4.244 4.320 0.011 0.000 0.217 120 A C 2.282 179.824 177.584 -0.071 0.000 1.169 120 A CA 1.328 53.324 52.037 -0.068 0.000 0.638 120 A CB -1.472 17.502 19.000 -0.043 0.000 0.812 120 A HN 0.034 nan 8.150 nan 0.000 0.446 121 V N -0.603 119.256 119.914 -0.092 0.000 2.453 121 V HA -0.242 3.885 4.120 0.011 0.000 0.247 121 V C 2.349 178.368 176.094 -0.124 0.000 1.048 121 V CA 2.032 64.282 62.300 -0.084 0.000 1.049 121 V CB -1.005 30.778 31.823 -0.068 0.000 0.672 121 V HN 0.857 nan 8.190 nan 0.000 0.457 122 H N 0.469 119.255 119.070 -0.473 0.000 2.290 122 H HA -0.217 4.345 4.556 0.010 0.000 0.298 122 H C 2.271 177.492 175.328 -0.178 0.000 1.087 122 H CA 1.607 57.306 56.048 -0.581 0.000 1.291 122 H CB 0.087 29.367 29.762 -0.803 0.000 1.369 122 H HN 0.408 nan 8.280 nan 0.000 0.492 123 A N 0.259 123.035 122.820 -0.074 0.000 1.865 123 A HA -0.199 4.127 4.320 0.011 0.000 0.217 123 A C 2.637 180.225 177.584 0.008 0.000 1.191 123 A CA 1.989 53.980 52.037 -0.076 0.000 0.623 123 A CB -0.970 17.977 19.000 -0.089 0.000 0.826 123 A HN 0.516 nan 8.150 nan 0.000 0.444 124 S N -0.328 115.379 115.700 0.012 0.000 2.368 124 S HA -0.084 4.392 4.470 0.011 0.000 0.225 124 S C 1.830 176.495 174.600 0.108 0.000 1.030 124 S CA 1.430 59.655 58.200 0.042 0.000 0.999 124 S CB -0.442 62.766 63.200 0.013 0.000 0.844 124 S HN 0.481 nan 8.310 nan 0.000 0.459 125 L N 0.976 122.279 121.223 0.133 0.000 2.093 125 L HA -0.143 4.204 4.340 0.011 0.000 0.208 125 L C 2.337 179.362 176.870 0.259 0.000 1.085 125 L CA 1.303 56.281 54.840 0.230 0.000 0.755 125 L CB -0.445 41.772 42.059 0.263 0.000 0.904 125 L HN 0.247 nan 8.230 nan 0.000 0.435 126 D N 0.029 120.554 120.400 0.209 0.000 2.144 126 D HA -0.165 4.481 4.640 0.011 0.000 0.200 126 D C 2.153 178.520 176.300 0.112 0.000 0.978 126 D CA 1.251 55.355 54.000 0.174 0.000 0.833 126 D CB 0.212 41.107 40.800 0.158 0.000 0.961 126 D HN 0.122 nan 8.370 nan 0.000 0.470 127 K N -0.763 119.698 120.400 0.102 0.000 2.062 127 K HA -0.088 4.238 4.320 0.011 0.000 0.205 127 K C 2.070 178.726 176.600 0.093 0.000 1.051 127 K CA 0.781 57.109 56.287 0.069 0.000 0.941 127 K CB -0.325 32.211 32.500 0.059 0.000 0.719 127 K HN 0.187 nan 8.250 nan 0.000 0.440 128 F N 2.097 122.044 119.950 -0.004 0.000 2.102 128 F HA -0.149 4.385 4.527 0.012 0.000 0.298 128 F C 1.696 177.477 175.800 -0.031 0.000 1.105 128 F CA 1.316 59.300 58.000 -0.026 0.000 1.239 128 F CB -0.262 38.720 39.000 -0.030 0.000 0.991 128 F HN -0.134 nan 8.300 nan 0.000 0.474 129 L N 0.092 121.241 121.223 -0.122 0.000 2.141 129 L HA -0.129 4.217 4.340 0.011 0.000 0.209 129 L C 2.820 179.570 176.870 -0.199 0.000 1.094 129 L CA 0.987 55.676 54.840 -0.252 0.000 0.763 129 L CB -1.208 40.829 42.059 -0.036 0.000 0.908 129 L HN 0.273 nan 8.230 nan 0.000 0.437 130 A N -0.434 122.321 122.820 -0.109 0.000 1.902 130 A HA -0.192 4.134 4.320 0.011 0.000 0.217 130 A C 2.512 179.998 177.584 -0.164 0.000 1.181 130 A CA 2.142 54.114 52.037 -0.108 0.000 0.623 130 A CB -0.576 18.388 19.000 -0.060 0.000 0.818 130 A HN 0.383 nan 8.150 nan 0.000 0.443 131 S N -0.514 115.082 115.700 -0.173 0.000 2.383 131 S HA -0.094 4.382 4.470 0.011 0.000 0.227 131 S C 1.847 176.290 174.600 -0.261 0.000 1.026 131 S CA 1.241 59.333 58.200 -0.180 0.000 0.981 131 S CB -0.385 62.742 63.200 -0.121 0.000 0.818 131 S HN 0.327 nan 8.310 nan 0.000 0.472 132 V N 1.771 121.445 119.914 -0.399 0.000 2.343 132 V HA -0.161 3.966 4.120 0.011 0.000 0.247 132 V C 2.449 178.352 176.094 -0.318 0.000 1.051 132 V CA 1.817 63.880 62.300 -0.396 0.000 1.036 132 V CB -0.877 30.606 31.823 -0.566 0.000 0.654 132 V HN 0.428 nan 8.190 nan 0.000 0.451 133 S N -0.334 115.184 115.700 -0.304 0.000 2.359 133 S HA -0.239 4.237 4.470 0.011 0.000 0.224 133 S C 2.091 176.395 174.600 -0.492 0.000 1.035 133 S CA 2.102 60.060 58.200 -0.403 0.000 1.018 133 S CB -0.514 62.532 63.200 -0.256 0.000 0.876 133 S HN 0.681 nan 8.310 nan 0.000 0.448 134 T N 1.995 116.348 114.554 -0.335 0.000 2.720 134 T HA -0.088 4.268 4.350 0.011 0.000 0.268 134 T C 1.883 176.416 174.700 -0.279 0.000 1.037 134 T CA 1.356 63.281 62.100 -0.292 0.000 1.144 134 T CB -0.439 68.312 68.868 -0.195 0.000 0.864 134 T HN 0.183 nan 8.240 nan 0.000 0.444 135 V N 1.225 120.993 119.914 -0.243 0.000 2.515 135 V HA -0.041 4.085 4.120 0.011 0.000 0.250 135 V C 2.380 178.348 176.094 -0.211 0.000 1.058 135 V CA 1.218 63.406 62.300 -0.187 0.000 1.064 135 V CB -0.526 31.208 31.823 -0.147 0.000 0.675 135 V HN 0.462 nan 8.190 nan 0.000 0.461 136 L N 0.522 121.552 121.223 -0.320 0.000 2.291 136 L HA -0.076 4.271 4.340 0.011 0.000 0.214 136 L C 2.225 178.884 176.870 -0.352 0.000 1.120 136 L CA 1.848 56.483 54.840 -0.342 0.000 0.799 136 L CB -0.545 41.216 42.059 -0.498 0.000 0.925 136 L HN 0.585 nan 8.230 nan 0.000 0.446 137 T N -5.450 108.783 114.554 -0.535 0.000 3.092 137 T HA 0.039 4.395 4.350 0.011 0.000 0.258 137 T C 1.688 176.213 174.700 -0.291 0.000 1.031 137 T CA 0.378 62.082 62.100 -0.661 0.000 0.925 137 T CB 0.167 68.418 68.868 -1.029 0.000 1.036 137 T HN 0.273 nan 8.240 nan 0.000 0.544 138 S N 2.150 117.751 115.700 -0.165 0.000 2.423 138 S HA -0.010 4.467 4.470 0.011 0.000 0.231 138 S C 1.593 176.193 174.600 0.000 0.000 1.014 138 S CA 0.399 58.548 58.200 -0.085 0.000 0.965 138 S CB -0.431 62.722 63.200 -0.079 0.000 0.785 138 S HN 0.566 nan 8.310 nan 0.000 0.495 139 K N -0.468 119.964 120.400 0.053 0.000 2.397 139 K HA 0.268 4.595 4.320 0.011 0.000 0.202 139 K C 0.551 177.204 176.600 0.088 0.000 1.022 139 K CA -0.236 56.084 56.287 0.056 0.000 1.141 139 K CB -0.045 32.457 32.500 0.004 0.000 0.857 139 K HN 0.225 nan 8.250 nan 0.000 0.514 140 Y N 2.024 122.269 120.300 -0.092 0.000 2.207 140 Y HA -0.218 4.336 4.550 0.006 0.000 0.287 140 Y C 1.076 176.974 175.900 -0.004 0.000 1.156 140 Y CA 1.077 59.139 58.100 -0.063 0.000 1.182 140 Y CB 0.009 38.438 38.460 -0.053 0.000 0.979 140 Y HN 0.135 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.589 120.500 0.148 0.000 2.786 141 R HA 0.000 4.346 4.340 0.011 0.000 0.208 141 R CA 0.000 56.158 56.100 0.097 0.000 0.921 141 R CB 0.000 30.352 30.300 0.087 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535