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 2hhb_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 L N 4.869 126.110 121.223 0.029 0.000 2.278 2 L HA 0.495 4.822 4.340 -0.022 0.000 0.287 2 L C 0.929 177.813 176.870 0.023 0.000 1.072 2 L CA -0.017 54.847 54.840 0.039 0.000 0.819 2 L CB 1.608 43.706 42.059 0.066 0.000 1.176 2 L HN 0.842 nan 8.230 nan 0.000 0.435 3 S N 3.603 119.313 115.700 0.017 0.000 2.593 3 S HA 0.253 4.710 4.470 -0.022 0.000 0.269 3 S C -1.674 172.930 174.600 0.007 0.000 1.334 3 S CA -1.100 57.105 58.200 0.009 0.000 1.015 3 S CB 0.907 64.110 63.200 0.005 0.000 0.912 3 S HN 0.405 nan 8.310 nan 0.000 0.541 4 P HA -0.108 nan 4.420 nan 0.000 0.216 4 P C 1.503 178.801 177.300 -0.003 0.000 1.150 4 P CA 2.040 65.139 63.100 -0.001 0.000 0.843 4 P CB -0.360 31.339 31.700 -0.001 0.000 0.787 5 A N -0.083 122.736 122.820 -0.002 0.000 1.898 5 A HA -0.200 4.107 4.320 -0.022 0.000 0.216 5 A C 2.065 179.648 177.584 -0.003 0.000 1.181 5 A CA 1.900 53.936 52.037 -0.003 0.000 0.620 5 A CB -1.322 17.676 19.000 -0.003 0.000 0.819 5 A HN 0.081 nan 8.150 nan 0.000 0.442 6 D N -0.025 120.376 120.400 0.002 0.000 2.117 6 D HA -0.131 4.496 4.640 -0.022 0.000 0.197 6 D C 1.912 178.205 176.300 -0.011 0.000 0.987 6 D CA 1.341 55.345 54.000 0.007 0.000 0.829 6 D CB -0.228 40.587 40.800 0.025 0.000 0.961 6 D HN 0.505 nan 8.370 nan 0.000 0.460 7 K N 0.053 120.444 120.400 -0.014 0.000 2.057 7 K HA -0.063 4.244 4.320 -0.022 0.000 0.207 7 K C 2.174 178.746 176.600 -0.047 0.000 1.049 7 K CA 1.083 57.347 56.287 -0.039 0.000 0.931 7 K CB -0.209 32.278 32.500 -0.023 0.000 0.714 7 K HN 0.051 nan 8.250 nan 0.000 0.440 8 T N 1.595 116.135 114.554 -0.024 0.000 2.746 8 T HA -0.098 4.239 4.350 -0.022 0.000 0.267 8 T C 1.597 176.290 174.700 -0.012 0.000 1.039 8 T CA 1.307 63.397 62.100 -0.016 0.000 1.142 8 T CB -0.230 68.634 68.868 -0.008 0.000 0.866 8 T HN 0.187 nan 8.240 nan 0.000 0.444 9 N N 0.845 119.539 118.700 -0.011 0.000 2.120 9 N HA -0.055 4.672 4.740 -0.022 0.000 0.188 9 N C 1.939 177.449 175.510 0.001 0.000 1.024 9 N CA 0.746 53.797 53.050 0.002 0.000 0.852 9 N CB -0.685 37.805 38.487 0.005 0.000 1.003 9 N HN 0.213 nan 8.380 nan 0.000 0.424 10 V N 1.492 121.374 119.914 -0.053 0.000 2.379 10 V HA -0.152 3.955 4.120 -0.022 0.000 0.245 10 V C 2.075 178.129 176.094 -0.066 0.000 1.044 10 V CA 1.393 63.616 62.300 -0.128 0.000 1.036 10 V CB -0.330 31.252 31.823 -0.400 0.000 0.664 10 V HN 0.298 nan 8.190 nan 0.000 0.453 11 K N 0.472 120.836 120.400 -0.061 0.000 2.097 11 K HA -0.096 4.211 4.320 -0.022 0.000 0.206 11 K C 2.303 178.937 176.600 0.056 0.000 1.049 11 K CA 1.403 57.692 56.287 0.004 0.000 0.933 11 K CB -0.386 32.103 32.500 -0.017 0.000 0.717 11 K HN 0.471 nan 8.250 nan 0.000 0.442 12 A N 1.753 124.597 122.820 0.040 0.000 1.858 12 A HA -0.112 4.195 4.320 -0.022 0.000 0.216 12 A C 2.430 180.062 177.584 0.079 0.000 1.190 12 A CA 1.833 53.900 52.037 0.051 0.000 0.617 12 A CB -0.790 18.233 19.000 0.038 0.000 0.827 12 A HN 0.314 nan 8.150 nan 0.000 0.443 13 A N -1.559 121.325 122.820 0.107 0.000 1.865 13 A HA -0.215 4.092 4.320 -0.022 0.000 0.217 13 A C 2.181 179.861 177.584 0.160 0.000 1.191 13 A CA 1.439 53.564 52.037 0.147 0.000 0.623 13 A CB -0.980 18.137 19.000 0.196 0.000 0.826 13 A HN 0.827 nan 8.150 nan 0.000 0.444 14 W N 0.690 121.993 121.300 0.004 0.000 2.402 14 W HA -0.105 4.542 4.660 -0.022 0.000 0.286 14 W C 2.123 178.651 176.519 0.014 0.000 1.221 14 W CA 1.231 58.583 57.345 0.010 0.000 1.257 14 W CB -0.347 29.084 29.460 -0.049 0.000 1.120 14 W HN 0.418 nan 8.180 nan 0.000 0.551 15 G N 0.846 109.711 108.800 0.108 0.000 2.491 15 G HA2 -0.316 3.631 3.960 -0.022 0.000 0.218 15 G HA3 -0.316 3.631 3.960 -0.022 0.000 0.218 15 G C 1.588 176.465 174.900 -0.038 0.000 1.180 15 G CA 0.896 46.013 45.100 0.028 0.000 0.774 15 G HN 0.006 nan 8.290 nan 0.000 0.562 16 K N 0.321 120.712 120.400 -0.014 0.000 2.442 16 K HA 0.076 4.383 4.320 -0.022 0.000 0.198 16 K C 2.486 179.064 176.600 -0.036 0.000 1.042 16 K CA 0.273 56.558 56.287 -0.003 0.000 0.958 16 K CB -0.166 32.355 32.500 0.035 0.000 0.766 16 K HN 0.298 nan 8.250 nan 0.000 0.474 17 V N -0.202 119.606 119.914 -0.176 0.000 2.346 17 V HA -0.095 4.012 4.120 -0.022 0.000 0.244 17 V C 1.801 177.705 176.094 -0.317 0.000 1.037 17 V CA 1.473 63.596 62.300 -0.295 0.000 1.029 17 V CB -0.733 30.654 31.823 -0.726 0.000 0.663 17 V HN 0.603 nan 8.190 nan 0.000 0.454 18 G N 0.584 109.178 108.800 -0.344 0.000 2.665 18 G HA2 -0.412 3.535 3.960 -0.022 0.000 0.326 18 G HA3 -0.412 3.535 3.960 -0.022 0.000 0.326 18 G C 1.223 175.924 174.900 -0.331 0.000 1.231 18 G CA 0.975 45.920 45.100 -0.259 0.000 0.992 18 G HN 1.124 nan 8.290 nan 0.000 0.549 19 A N -1.067 121.519 122.820 -0.391 0.000 2.168 19 A HA 0.181 4.488 4.320 -0.022 0.000 0.215 19 A C 1.754 178.972 177.584 -0.609 0.000 1.152 19 A CA 1.847 53.609 52.037 -0.458 0.000 0.716 19 A CB -0.427 18.293 19.000 -0.467 0.000 0.794 19 A HN 0.719 nan 8.150 nan 0.000 0.465 20 H N -0.728 118.054 119.070 -0.479 0.000 2.539 20 H HA 0.270 4.813 4.556 -0.022 0.000 0.267 20 H C 2.257 177.053 175.328 -0.887 0.000 0.982 20 H CA 0.567 56.171 56.048 -0.740 0.000 1.146 20 H CB -0.214 28.835 29.762 -1.188 0.000 1.382 20 H HN 0.542 nan 8.280 nan 0.000 0.577 21 A N 1.179 123.669 122.820 -0.550 0.000 1.915 21 A HA -0.220 4.087 4.320 -0.022 0.000 0.220 21 A C 2.788 180.275 177.584 -0.163 0.000 1.198 21 A CA 1.969 53.776 52.037 -0.384 0.000 0.647 21 A CB -1.221 17.630 19.000 -0.249 0.000 0.825 21 A HN 0.475 nan 8.150 nan 0.000 0.456 22 G N -0.992 107.729 108.800 -0.131 0.000 2.421 22 G HA2 -0.270 3.677 3.960 -0.022 0.000 0.216 22 G HA3 -0.270 3.677 3.960 -0.022 0.000 0.216 22 G C 1.505 176.383 174.900 -0.037 0.000 1.171 22 G CA 1.130 46.200 45.100 -0.049 0.000 0.775 22 G HN 0.692 nan 8.290 nan 0.000 0.543 23 E N -0.454 119.691 120.200 -0.091 0.000 2.110 23 E HA -0.129 4.208 4.350 -0.022 0.000 0.193 23 E C 2.101 178.768 176.600 0.111 0.000 0.988 23 E CA 0.733 57.127 56.400 -0.010 0.000 0.804 23 E CB -0.276 29.402 29.700 -0.036 0.000 0.745 23 E HN 0.745 nan 8.360 nan 0.000 0.458 24 Y N -0.566 119.657 120.300 -0.129 0.000 2.293 24 Y HA -0.075 4.462 4.550 -0.022 0.000 0.291 24 Y C 2.507 178.383 175.900 -0.041 0.000 1.137 24 Y CA 0.052 58.062 58.100 -0.151 0.000 1.202 24 Y CB -0.161 38.166 38.460 -0.222 0.000 0.990 24 Y HN 0.214 nan 8.280 nan 0.000 0.537 25 G N 0.334 109.225 108.800 0.152 0.000 2.418 25 G HA2 -0.267 3.680 3.960 -0.022 0.000 0.217 25 G HA3 -0.267 3.680 3.960 -0.022 0.000 0.217 25 G C 1.855 176.799 174.900 0.073 0.000 1.158 25 G CA 0.960 46.127 45.100 0.112 0.000 0.771 25 G HN 0.435 nan 8.290 nan 0.000 0.545 26 A N 0.665 123.530 122.820 0.076 0.000 1.902 26 A HA -0.050 4.257 4.320 -0.022 0.000 0.217 26 A C 2.161 179.788 177.584 0.071 0.000 1.181 26 A CA 2.056 54.140 52.037 0.079 0.000 0.623 26 A CB -0.484 18.562 19.000 0.076 0.000 0.818 26 A HN 0.491 nan 8.150 nan 0.000 0.443 27 E N -0.153 120.097 120.200 0.084 0.000 2.077 27 E HA -0.119 4.218 4.350 -0.022 0.000 0.193 27 E C 2.133 178.746 176.600 0.022 0.000 0.989 27 E CA 1.000 57.446 56.400 0.076 0.000 0.800 27 E CB -0.263 29.495 29.700 0.097 0.000 0.746 27 E HN 0.532 nan 8.360 nan 0.000 0.452 28 A N 1.122 123.949 122.820 0.012 0.000 1.908 28 A HA -0.171 4.136 4.320 -0.022 0.000 0.218 28 A C 2.203 179.725 177.584 -0.104 0.000 1.181 28 A CA 1.225 53.245 52.037 -0.027 0.000 0.627 28 A CB -0.683 18.323 19.000 0.010 0.000 0.818 28 A HN 0.315 nan 8.150 nan 0.000 0.445 29 L N -0.965 120.174 121.223 -0.140 0.000 2.017 29 L HA -0.221 4.106 4.340 -0.022 0.000 0.208 29 L C 2.696 179.260 176.870 -0.510 0.000 1.073 29 L CA 1.940 56.530 54.840 -0.416 0.000 0.745 29 L CB -0.530 41.387 42.059 -0.236 0.000 0.894 29 L HN 0.619 nan 8.230 nan 0.000 0.432 30 E N 0.382 120.515 120.200 -0.111 0.000 2.077 30 E HA -0.239 4.098 4.350 -0.022 0.000 0.193 30 E C 2.361 178.961 176.600 0.000 0.000 0.989 30 E CA 1.118 57.556 56.400 0.064 0.000 0.800 30 E CB 0.088 29.877 29.700 0.147 0.000 0.746 30 E HN 0.329 nan 8.360 nan 0.000 0.452 31 R N 0.012 120.485 120.500 -0.045 0.000 2.091 31 R HA -0.153 4.174 4.340 -0.022 0.000 0.238 31 R C 2.580 178.853 176.300 -0.046 0.000 1.136 31 R CA 1.852 57.924 56.100 -0.046 0.000 0.959 31 R CB -0.375 29.894 30.300 -0.051 0.000 0.856 31 R HN 0.358 nan 8.270 nan 0.000 0.437 32 M N 0.047 119.596 119.600 -0.085 0.000 2.086 32 M HA -0.169 4.298 4.480 -0.022 0.000 0.261 32 M C 1.396 177.725 176.300 0.049 0.000 1.067 32 M CA 1.801 57.110 55.300 0.014 0.000 1.116 32 M CB -0.033 32.475 32.600 -0.153 0.000 1.348 32 M HN 0.021 nan 8.290 nan 0.000 0.407 33 F N 0.570 120.562 119.950 0.069 0.000 2.216 33 F HA -0.127 4.387 4.527 -0.022 0.000 0.300 33 F C 2.049 177.865 175.800 0.025 0.000 1.085 33 F CA 1.094 59.123 58.000 0.047 0.000 1.326 33 F CB -0.989 38.010 39.000 -0.002 0.000 1.027 33 F HN 0.161 nan 8.300 nan 0.000 0.497 34 L N -1.542 119.769 121.223 0.147 0.000 2.162 34 L HA -0.091 4.236 4.340 -0.022 0.000 0.205 34 L C 2.311 179.138 176.870 -0.070 0.000 1.086 34 L CA 0.960 55.824 54.840 0.040 0.000 0.778 34 L CB -0.677 41.385 42.059 0.005 0.000 0.928 34 L HN -0.016 nan 8.230 nan 0.000 0.446 35 S N -0.823 114.755 115.700 -0.203 0.000 2.446 35 S HA 0.077 4.534 4.470 -0.022 0.000 0.225 35 S C 0.420 174.563 174.600 -0.760 0.000 1.016 35 S CA 0.711 58.576 58.200 -0.557 0.000 0.943 35 S CB 0.072 62.721 63.200 -0.919 0.000 0.786 35 S HN 0.218 nan 8.310 nan 0.000 0.508 36 F N 0.883 120.885 119.950 0.086 0.000 2.769 36 F HA 0.354 4.887 4.527 0.010 0.000 0.358 36 F C -2.270 173.610 175.800 0.132 0.000 1.285 36 F CA -2.003 56.053 58.000 0.094 0.000 1.199 36 F CB 1.433 40.485 39.000 0.087 0.000 1.558 36 F HN -0.056 nan 8.300 nan 0.000 0.583 37 P HA -0.179 nan 4.420 nan 0.000 0.221 37 P C 1.844 179.264 177.300 0.200 0.000 1.145 37 P CA 1.539 64.752 63.100 0.189 0.000 0.795 37 P CB -0.178 31.588 31.700 0.111 0.000 0.775 38 T N -2.761 111.919 114.554 0.210 0.000 2.881 38 T HA -0.154 4.183 4.350 -0.022 0.000 0.270 38 T C 1.727 176.567 174.700 0.234 0.000 1.068 38 T CA 2.052 64.255 62.100 0.172 0.000 1.131 38 T CB -1.744 67.219 68.868 0.158 0.000 0.871 38 T HN 0.251 nan 8.240 nan 0.000 0.479 39 T N -0.270 114.488 114.554 0.341 0.000 2.962 39 T HA 0.045 4.382 4.350 -0.022 0.000 0.270 39 T C 1.792 176.840 174.700 0.581 0.000 1.088 39 T CA 0.816 63.210 62.100 0.490 0.000 1.127 39 T CB -0.501 68.632 68.868 0.441 0.000 0.883 39 T HN 0.490 nan 8.240 nan 0.000 0.493 40 K N 1.352 121.981 120.400 0.382 0.000 2.439 40 K HA -0.013 4.293 4.320 -0.022 0.000 0.197 40 K C 2.499 179.177 176.600 0.131 0.000 1.041 40 K CA 1.338 57.737 56.287 0.185 0.000 0.970 40 K CB -0.325 32.186 32.500 0.017 0.000 0.773 40 K HN 0.670 nan 8.250 nan 0.000 0.479 41 T N -1.895 112.691 114.554 0.053 0.000 3.007 41 T HA -0.149 4.188 4.350 -0.022 0.000 0.270 41 T C 1.343 175.875 174.700 -0.280 0.000 1.107 41 T CA 0.881 62.887 62.100 -0.156 0.000 1.118 41 T CB -0.269 68.424 68.868 -0.292 0.000 0.889 41 T HN 0.193 nan 8.240 nan 0.000 0.506 42 Y N -0.100 120.210 120.300 0.017 0.000 2.466 42 Y HA 0.440 4.973 4.550 -0.028 0.000 0.272 42 Y C 0.350 175.951 175.900 -0.498 0.000 1.169 42 Y CA -0.944 57.012 58.100 -0.239 0.000 1.285 42 Y CB 0.159 38.404 38.460 -0.358 0.000 1.078 42 Y HN 0.243 nan 8.280 nan 0.000 0.523 43 F N 0.236 120.156 119.950 -0.050 0.000 2.623 43 F HA 0.342 4.853 4.527 -0.027 0.000 0.361 43 F C -1.827 173.856 175.800 -0.195 0.000 1.469 43 F CA -2.089 55.718 58.000 -0.322 0.000 1.126 43 F CB 0.631 39.222 39.000 -0.681 0.000 1.221 43 F HN -0.118 nan 8.300 nan 0.000 0.536 44 P HA -0.167 nan 4.420 nan 0.000 0.223 44 P C 1.083 178.488 177.300 0.176 0.000 1.151 44 P CA 1.503 64.667 63.100 0.108 0.000 0.787 44 P CB -0.130 31.613 31.700 0.072 0.000 0.788 45 H N -2.593 116.533 119.070 0.093 0.000 2.539 45 H HA 0.265 4.807 4.556 -0.023 0.000 0.269 45 H C 0.159 175.691 175.328 0.342 0.000 0.980 45 H CA -0.656 55.494 56.048 0.171 0.000 1.152 45 H CB -1.048 28.810 29.762 0.161 0.000 1.407 45 H HN 0.125 nan 8.280 nan 0.000 0.564 46 F N 1.193 120.970 119.950 -0.288 0.000 2.470 46 F HA 0.202 4.718 4.527 -0.018 0.000 0.329 46 F C 0.496 176.212 175.800 -0.140 0.000 1.072 46 F CA -1.421 56.436 58.000 -0.238 0.000 0.989 46 F CB 1.656 40.486 39.000 -0.283 0.000 1.193 46 F HN -0.036 nan 8.300 nan 0.000 0.481 47 D N 3.033 123.441 120.400 0.013 0.000 2.336 47 D HA 0.160 4.787 4.640 -0.022 0.000 0.249 47 D C 0.189 176.482 176.300 -0.012 0.000 1.213 47 D CA 0.236 54.227 54.000 -0.013 0.000 0.870 47 D CB 0.835 41.608 40.800 -0.045 0.000 1.076 47 D HN 0.450 nan 8.370 nan 0.000 0.483 48 L N 2.766 123.966 121.223 -0.039 0.000 2.653 48 L HA 0.085 4.412 4.340 -0.022 0.000 0.231 48 L C 1.013 177.886 176.870 0.005 0.000 1.153 48 L CA -0.292 54.501 54.840 -0.079 0.000 0.933 48 L CB -0.222 41.675 42.059 -0.270 0.000 1.175 48 L HN 0.280 nan 8.230 nan 0.000 0.473 49 S N -1.746 113.962 115.700 0.014 0.000 2.584 49 S HA 0.009 4.466 4.470 -0.022 0.000 0.270 49 S C 0.223 174.868 174.600 0.076 0.000 1.346 49 S CA -0.557 57.672 58.200 0.048 0.000 1.018 49 S CB 0.487 63.705 63.200 0.030 0.000 0.899 49 S HN 0.275 nan 8.310 nan 0.000 0.542 50 H N 0.674 119.759 119.070 0.026 0.000 3.070 50 H HA 0.247 4.789 4.556 -0.023 0.000 0.313 50 H C 1.515 176.858 175.328 0.026 0.000 0.997 50 H CA 1.430 57.498 56.048 0.032 0.000 1.438 50 H CB -0.270 29.507 29.762 0.025 0.000 1.455 50 H HN 1.176 nan 8.280 nan 0.000 0.575 51 G N 3.496 111.924 108.800 -0.621 0.000 2.175 51 G HA2 -0.313 3.634 3.960 -0.022 0.000 0.244 51 G HA3 -0.313 3.634 3.960 -0.022 0.000 0.244 51 G C 0.398 175.184 174.900 -0.191 0.000 0.982 51 G CA 0.388 45.205 45.100 -0.471 0.000 0.641 51 G HN 0.811 nan 8.290 nan 0.000 0.527 52 S N 0.564 116.193 115.700 -0.118 0.000 2.544 52 S HA 0.484 4.941 4.470 -0.022 0.000 0.290 52 S C 1.954 176.512 174.600 -0.071 0.000 1.276 52 S CA 0.763 58.919 58.200 -0.074 0.000 1.075 52 S CB 0.834 64.008 63.200 -0.044 0.000 0.849 52 S HN 1.722 nan 8.310 nan 0.000 0.494 53 A N 4.899 127.670 122.820 -0.080 0.000 1.978 53 A HA -0.153 4.154 4.320 -0.022 0.000 0.220 53 A C 2.161 179.688 177.584 -0.095 0.000 1.170 53 A CA 1.780 53.773 52.037 -0.072 0.000 0.636 53 A CB -0.621 18.337 19.000 -0.070 0.000 0.810 53 A HN 0.958 nan 8.150 nan 0.000 0.448 54 Q N -0.748 118.944 119.800 -0.181 0.000 2.119 54 Q HA -0.097 4.230 4.340 -0.022 0.000 0.201 54 Q C 2.111 178.015 176.000 -0.160 0.000 0.972 54 Q CA 1.576 57.154 55.803 -0.375 0.000 0.847 54 Q CB -0.253 27.995 28.738 -0.816 0.000 0.903 54 Q HN 0.519 nan 8.270 nan 0.000 0.433 55 V N 1.082 120.998 119.914 0.004 0.000 2.453 55 V HA -0.218 3.889 4.120 -0.022 0.000 0.247 55 V C 2.027 178.225 176.094 0.174 0.000 1.048 55 V CA 1.552 63.981 62.300 0.216 0.000 1.049 55 V CB -0.347 31.602 31.823 0.210 0.000 0.672 55 V HN 0.269 nan 8.190 nan 0.000 0.457 56 K N 0.216 120.661 120.400 0.076 0.000 2.097 56 K HA -0.113 4.194 4.320 -0.022 0.000 0.206 56 K C 2.218 178.862 176.600 0.074 0.000 1.049 56 K CA 1.467 57.788 56.287 0.057 0.000 0.933 56 K CB -0.546 31.961 32.500 0.012 0.000 0.717 56 K HN 0.559 nan 8.250 nan 0.000 0.442 57 G N 0.129 108.974 108.800 0.075 0.000 2.402 57 G HA2 -0.277 3.669 3.960 -0.022 0.000 0.216 57 G HA3 -0.277 3.669 3.960 -0.022 0.000 0.216 57 G C 1.310 176.312 174.900 0.171 0.000 1.162 57 G CA 0.941 46.095 45.100 0.089 0.000 0.777 57 G HN 0.328 nan 8.290 nan 0.000 0.539 58 H N 0.819 119.983 119.070 0.156 0.000 2.389 58 H HA 0.021 4.563 4.556 -0.024 0.000 0.299 58 H C 2.673 178.114 175.328 0.188 0.000 1.081 58 H CA 1.766 57.965 56.048 0.251 0.000 1.345 58 H CB -0.544 29.482 29.762 0.440 0.000 1.393 58 H HN 0.226 nan 8.280 nan 0.000 0.520 59 G N 0.411 109.270 108.800 0.097 0.000 2.440 59 G HA2 -0.329 3.618 3.960 -0.022 0.000 0.218 59 G HA3 -0.329 3.618 3.960 -0.022 0.000 0.218 59 G C 1.726 176.632 174.900 0.010 0.000 1.154 59 G CA 0.862 45.977 45.100 0.025 0.000 0.767 59 G HN 0.441 nan 8.290 nan 0.000 0.552 60 K N 0.482 120.900 120.400 0.030 0.000 2.097 60 K HA -0.045 4.262 4.320 -0.022 0.000 0.205 60 K C 2.474 179.094 176.600 0.032 0.000 1.050 60 K CA 1.176 57.481 56.287 0.031 0.000 0.938 60 K CB -0.147 32.371 32.500 0.030 0.000 0.718 60 K HN 0.219 nan 8.250 nan 0.000 0.442 61 K N 0.161 120.571 120.400 0.016 0.000 2.057 61 K HA -0.094 4.213 4.320 -0.022 0.000 0.207 61 K C 1.994 178.593 176.600 -0.001 0.000 1.049 61 K CA 1.254 57.553 56.287 0.020 0.000 0.931 61 K CB -0.008 32.519 32.500 0.044 0.000 0.714 61 K HN -0.031 nan 8.250 nan 0.000 0.440 62 V N 1.358 121.217 119.914 -0.091 0.000 2.295 62 V HA -0.270 3.837 4.120 -0.022 0.000 0.246 62 V C 2.330 178.465 176.094 0.068 0.000 1.049 62 V CA 2.102 64.377 62.300 -0.042 0.000 1.024 62 V CB -0.636 31.120 31.823 -0.111 0.000 0.648 62 V HN 0.374 nan 8.190 nan 0.000 0.447 63 A N -0.213 122.671 122.820 0.107 0.000 1.902 63 A HA -0.238 4.069 4.320 -0.022 0.000 0.217 63 A C 1.974 179.708 177.584 0.250 0.000 1.181 63 A CA 2.027 54.212 52.037 0.246 0.000 0.623 63 A CB -0.571 18.552 19.000 0.205 0.000 0.818 63 A HN 0.547 nan 8.150 nan 0.000 0.443 64 D N -0.019 120.472 120.400 0.152 0.000 2.149 64 D HA 0.027 4.653 4.640 -0.022 0.000 0.201 64 D C 2.199 178.572 176.300 0.122 0.000 0.972 64 D CA 1.325 55.411 54.000 0.143 0.000 0.835 64 D CB -0.426 40.432 40.800 0.096 0.000 0.966 64 D HN 0.410 nan 8.370 nan 0.000 0.476 65 A N 0.618 123.492 122.820 0.090 0.000 1.933 65 A HA -0.125 4.181 4.320 -0.022 0.000 0.218 65 A C 2.322 179.926 177.584 0.034 0.000 1.175 65 A CA 0.896 52.970 52.037 0.062 0.000 0.628 65 A CB -0.699 18.332 19.000 0.053 0.000 0.814 65 A HN 0.208 nan 8.150 nan 0.000 0.444 66 L N -1.052 120.182 121.223 0.018 0.000 2.056 66 L HA -0.130 4.197 4.340 -0.022 0.000 0.207 66 L C 2.786 179.516 176.870 -0.233 0.000 1.078 66 L CA 1.634 56.392 54.840 -0.136 0.000 0.749 66 L CB -0.769 41.135 42.059 -0.258 0.000 0.901 66 L HN 0.328 nan 8.230 nan 0.000 0.433 67 T N -0.508 114.058 114.554 0.019 0.000 2.720 67 T HA -0.215 4.122 4.350 -0.022 0.000 0.268 67 T C 1.691 176.443 174.700 0.087 0.000 1.037 67 T CA 1.862 64.061 62.100 0.165 0.000 1.144 67 T CB -0.339 68.763 68.868 0.389 0.000 0.864 67 T HN 0.296 nan 8.240 nan 0.000 0.444 68 N N 1.448 120.214 118.700 0.111 0.000 2.120 68 N HA -0.037 4.690 4.740 -0.022 0.000 0.188 68 N C 1.885 177.514 175.510 0.199 0.000 1.024 68 N CA 1.546 54.697 53.050 0.169 0.000 0.852 68 N CB -0.475 38.079 38.487 0.112 0.000 1.003 68 N HN 0.356 nan 8.380 nan 0.000 0.424 69 A N -0.034 122.846 122.820 0.099 0.000 1.933 69 A HA -0.044 4.263 4.320 -0.022 0.000 0.218 69 A C 2.427 180.109 177.584 0.164 0.000 1.175 69 A CA 1.565 53.683 52.037 0.135 0.000 0.628 69 A CB -0.845 18.209 19.000 0.090 0.000 0.814 69 A HN 0.179 nan 8.150 nan 0.000 0.444 70 V N -0.084 119.839 119.914 0.015 0.000 2.343 70 V HA -0.250 3.857 4.120 -0.022 0.000 0.247 70 V C 3.027 179.082 176.094 -0.065 0.000 1.051 70 V CA 1.885 64.092 62.300 -0.154 0.000 1.036 70 V CB -1.231 30.366 31.823 -0.376 0.000 0.654 70 V HN 0.602 nan 8.190 nan 0.000 0.451 71 A N -1.488 121.314 122.820 -0.030 0.000 2.076 71 A HA -0.198 4.109 4.320 -0.022 0.000 0.220 71 A C 1.664 179.042 177.584 -0.343 0.000 1.160 71 A CA 1.475 53.419 52.037 -0.155 0.000 0.653 71 A CB -0.495 18.418 19.000 -0.144 0.000 0.801 71 A HN 0.728 nan 8.150 nan 0.000 0.455 72 H N -1.606 117.472 119.070 0.012 0.000 2.505 72 H HA 0.204 4.746 4.556 -0.022 0.000 0.260 72 H C 1.141 176.485 175.328 0.026 0.000 1.168 72 H CA 0.138 56.196 56.048 0.017 0.000 0.945 72 H CB 0.447 30.219 29.762 0.018 0.000 1.800 72 H HN 0.234 nan 8.280 nan 0.000 0.586 73 V N 0.559 120.525 119.914 0.085 0.000 2.867 73 V HA -0.163 3.944 4.120 -0.022 0.000 0.260 73 V C 1.156 177.300 176.094 0.082 0.000 1.099 73 V CA 1.766 64.129 62.300 0.105 0.000 1.122 73 V CB 0.048 31.908 31.823 0.061 0.000 0.708 73 V HN 0.370 nan 8.190 nan 0.000 0.490 74 D N -0.271 120.166 120.400 0.062 0.000 2.340 74 D HA 0.053 4.680 4.640 -0.022 0.000 0.220 74 D C 0.470 176.804 176.300 0.057 0.000 1.039 74 D CA 0.676 54.704 54.000 0.048 0.000 0.866 74 D CB 0.383 41.202 40.800 0.031 0.000 0.913 74 D HN 0.578 nan 8.370 nan 0.000 0.523 75 D N -0.391 120.059 120.400 0.085 0.000 3.216 75 D HA 0.137 4.763 4.640 -0.022 0.000 0.348 75 D C 1.281 177.619 176.300 0.063 0.000 1.407 75 D CA -0.082 53.962 54.000 0.073 0.000 0.744 75 D CB 0.061 40.922 40.800 0.102 0.000 1.264 75 D HN -0.210 nan 8.370 nan 0.000 0.543 76 M N 0.045 119.676 119.600 0.051 0.000 2.117 76 M HA 0.013 4.480 4.480 -0.022 0.000 0.262 76 M C -0.830 175.458 176.300 -0.019 0.000 1.065 76 M CA 1.518 56.831 55.300 0.023 0.000 1.114 76 M CB -0.961 31.645 32.600 0.010 0.000 1.361 76 M HN 0.124 nan 8.290 nan 0.000 0.408 77 P HA -0.159 nan 4.420 nan 0.000 0.216 77 P C 0.798 178.080 177.300 -0.030 0.000 1.150 77 P CA 1.489 64.570 63.100 -0.031 0.000 0.843 77 P CB -0.188 31.497 31.700 -0.024 0.000 0.787 78 N N -0.705 117.978 118.700 -0.029 0.000 2.251 78 N HA -0.042 4.685 4.740 -0.022 0.000 0.181 78 N C 1.674 177.139 175.510 -0.076 0.000 1.019 78 N CA 1.075 54.102 53.050 -0.039 0.000 0.862 78 N CB -0.751 37.718 38.487 -0.029 0.000 0.992 78 N HN -0.098 nan 8.380 nan 0.000 0.429 79 A N 0.294 123.044 122.820 -0.117 0.000 1.978 79 A HA -0.025 4.282 4.320 -0.022 0.000 0.220 79 A C 1.756 179.273 177.584 -0.111 0.000 1.170 79 A CA 1.022 52.936 52.037 -0.206 0.000 0.636 79 A CB -0.556 18.272 19.000 -0.286 0.000 0.810 79 A HN 0.384 nan 8.150 nan 0.000 0.448 80 L N -0.883 120.301 121.223 -0.065 0.000 2.700 80 L HA 0.110 4.437 4.340 -0.022 0.000 0.234 80 L C 2.208 179.070 176.870 -0.013 0.000 1.156 80 L CA 0.342 55.161 54.840 -0.035 0.000 0.946 80 L CB 0.021 42.050 42.059 -0.049 0.000 1.216 80 L HN 0.400 nan 8.230 nan 0.000 0.493 81 S N 1.112 116.803 115.700 -0.016 0.000 2.365 81 S HA -0.265 4.192 4.470 -0.022 0.000 0.225 81 S C 2.165 176.783 174.600 0.030 0.000 1.039 81 S CA 1.920 60.122 58.200 0.004 0.000 1.033 81 S CB 0.103 63.302 63.200 -0.002 0.000 0.887 81 S HN 0.545 nan 8.310 nan 0.000 0.447 82 A N 0.597 123.436 122.820 0.031 0.000 1.969 82 A HA 0.141 4.448 4.320 -0.022 0.000 0.218 82 A C 2.193 179.828 177.584 0.085 0.000 1.169 82 A CA 0.994 53.062 52.037 0.052 0.000 0.635 82 A CB -0.546 18.479 19.000 0.041 0.000 0.810 82 A HN 0.568 nan 8.150 nan 0.000 0.445 83 L N -0.163 121.120 121.223 0.101 0.000 2.156 83 L HA -0.121 4.206 4.340 -0.022 0.000 0.208 83 L C 2.730 179.749 176.870 0.248 0.000 1.095 83 L CA 1.324 56.282 54.840 0.198 0.000 0.770 83 L CB -0.211 41.943 42.059 0.158 0.000 0.914 83 L HN 0.416 nan 8.230 nan 0.000 0.439 84 S N -0.501 115.263 115.700 0.107 0.000 2.382 84 S HA -0.179 4.277 4.470 -0.022 0.000 0.228 84 S C 1.428 176.068 174.600 0.066 0.000 1.027 84 S CA 1.215 59.463 58.200 0.080 0.000 0.991 84 S CB -0.341 62.869 63.200 0.017 0.000 0.823 84 S HN 0.426 nan 8.310 nan 0.000 0.469 85 D N 1.393 121.835 120.400 0.070 0.000 2.144 85 D HA -0.046 4.581 4.640 -0.022 0.000 0.199 85 D C 1.862 178.187 176.300 0.041 0.000 0.984 85 D CA 0.565 54.614 54.000 0.082 0.000 0.834 85 D CB -0.424 40.460 40.800 0.140 0.000 0.955 85 D HN 0.231 nan 8.370 nan 0.000 0.465 86 L N 0.301 121.568 121.223 0.073 0.000 2.027 86 L HA -0.141 4.186 4.340 -0.022 0.000 0.206 86 L C 1.953 178.774 176.870 -0.081 0.000 1.074 86 L CA 1.928 56.770 54.840 0.004 0.000 0.745 86 L CB -0.570 41.489 42.059 0.000 0.000 0.898 86 L HN 0.025 nan 8.230 nan 0.000 0.433 87 H N -1.027 118.042 119.070 -0.002 0.000 2.395 87 H HA 0.125 4.668 4.556 -0.021 0.000 0.299 87 H C 2.135 177.295 175.328 -0.280 0.000 1.070 87 H CA 1.205 57.265 56.048 0.020 0.000 1.356 87 H CB -0.254 29.665 29.762 0.262 0.000 1.401 87 H HN 0.467 nan 8.280 nan 0.000 0.524 88 A N 0.324 122.944 122.820 -0.333 0.000 1.898 88 A HA -0.161 4.145 4.320 -0.022 0.000 0.216 88 A C 1.423 178.539 177.584 -0.781 0.000 1.181 88 A CA 1.669 53.151 52.037 -0.926 0.000 0.620 88 A CB -0.184 18.296 19.000 -0.866 0.000 0.819 88 A HN 0.464 nan 8.150 nan 0.000 0.442 89 H N -2.158 116.801 119.070 -0.184 0.000 2.750 89 H HA 0.215 4.760 4.556 -0.019 0.000 0.263 89 H C 1.685 176.946 175.328 -0.112 0.000 0.964 89 H CA 1.204 57.173 56.048 -0.131 0.000 1.205 89 H CB 0.479 30.194 29.762 -0.078 0.000 1.454 89 H HN 0.616 nan 8.280 nan 0.000 0.503 90 K N 0.541 120.914 120.400 -0.046 0.000 2.363 90 K HA 0.165 4.471 4.320 -0.022 0.000 0.215 90 K C 1.777 178.321 176.600 -0.094 0.000 1.179 90 K CA 0.020 56.274 56.287 -0.056 0.000 0.856 90 K CB 0.318 32.788 32.500 -0.050 0.000 1.371 90 K HN -0.055 nan 8.250 nan 0.000 0.455 91 L N 1.091 122.230 121.223 -0.140 0.000 2.056 91 L HA 0.033 4.360 4.340 -0.022 0.000 0.207 91 L C 0.520 177.355 176.870 -0.058 0.000 1.078 91 L CA 0.975 55.734 54.840 -0.136 0.000 0.749 91 L CB -0.342 41.567 42.059 -0.250 0.000 0.901 91 L HN 0.301 nan 8.230 nan 0.000 0.433 92 R N -0.498 119.947 120.500 -0.092 0.000 3.336 92 R HA -0.132 4.195 4.340 -0.022 0.000 0.260 92 R C -0.660 175.712 176.300 0.120 0.000 1.032 92 R CA -0.186 55.862 56.100 -0.087 0.000 0.693 92 R CB -2.017 28.238 30.300 -0.074 0.000 1.134 92 R HN 0.085 nan 8.270 nan 0.000 0.433 93 V N 1.112 121.104 119.914 0.131 0.000 2.521 93 V HA -0.005 4.101 4.120 -0.022 0.000 0.286 93 V C 1.198 177.446 176.094 0.257 0.000 1.034 93 V CA -0.085 62.159 62.300 -0.093 0.000 1.045 93 V CB 1.139 32.809 31.823 -0.255 0.000 0.974 93 V HN 0.209 nan 8.190 nan 0.000 0.480 94 D N 6.744 127.276 120.400 0.220 0.000 2.455 94 D HA 0.045 4.672 4.640 -0.022 0.000 0.241 94 D C -1.546 174.884 176.300 0.216 0.000 1.138 94 D CA -1.229 52.928 54.000 0.262 0.000 0.877 94 D CB 1.928 42.877 40.800 0.249 0.000 1.187 94 D HN 0.259 nan 8.370 nan 0.000 0.451 95 P HA -0.168 nan 4.420 nan 0.000 0.218 95 P C 1.569 178.958 177.300 0.149 0.000 1.146 95 P CA 0.870 64.011 63.100 0.068 0.000 0.813 95 P CB -0.015 31.577 31.700 -0.180 0.000 0.778 96 V N -2.343 117.622 119.914 0.085 0.000 2.568 96 V HA -0.227 3.880 4.120 -0.022 0.000 0.253 96 V C 1.800 177.905 176.094 0.019 0.000 1.072 96 V CA 1.961 64.285 62.300 0.040 0.000 1.084 96 V CB -1.488 30.351 31.823 0.027 0.000 0.676 96 V HN 0.091 nan 8.190 nan 0.000 0.469 97 N N 0.078 118.790 118.700 0.020 0.000 2.396 97 N HA -0.006 4.721 4.740 -0.022 0.000 0.180 97 N C 1.575 176.972 175.510 -0.187 0.000 1.028 97 N CA 1.598 54.584 53.050 -0.108 0.000 0.893 97 N CB -0.317 38.063 38.487 -0.179 0.000 0.967 97 N HN 0.616 nan 8.380 nan 0.000 0.440 98 F N 2.119 122.005 119.950 -0.106 0.000 2.171 98 F HA -0.127 4.375 4.527 -0.042 0.000 0.300 98 F C 2.497 178.240 175.800 -0.096 0.000 1.090 98 F CA 1.023 58.957 58.000 -0.110 0.000 1.293 98 F CB -0.124 38.784 39.000 -0.153 0.000 1.013 98 F HN 0.058 nan 8.300 nan 0.000 0.486 99 K N 0.991 121.423 120.400 0.054 0.000 2.211 99 K HA -0.124 4.183 4.320 -0.022 0.000 0.203 99 K C 1.749 178.315 176.600 -0.056 0.000 1.050 99 K CA 1.351 57.635 56.287 -0.005 0.000 0.945 99 K CB -0.376 32.104 32.500 -0.034 0.000 0.732 99 K HN 0.338 nan 8.250 nan 0.000 0.451 100 L N 0.667 121.797 121.223 -0.155 0.000 2.072 100 L HA -0.097 4.230 4.340 -0.022 0.000 0.205 100 L C 2.553 179.389 176.870 -0.056 0.000 1.079 100 L CA 0.290 54.950 54.840 -0.301 0.000 0.752 100 L CB -0.519 41.220 42.059 -0.534 0.000 0.906 100 L HN 0.175 nan 8.230 nan 0.000 0.436 101 L N -0.469 120.719 121.223 -0.057 0.000 2.093 101 L HA -0.116 4.211 4.340 -0.022 0.000 0.208 101 L C 2.536 179.427 176.870 0.036 0.000 1.085 101 L CA 1.648 56.475 54.840 -0.022 0.000 0.755 101 L CB -0.514 41.496 42.059 -0.081 0.000 0.904 101 L HN 0.058 nan 8.230 nan 0.000 0.435 102 S N -1.275 114.457 115.700 0.053 0.000 2.368 102 S HA -0.240 4.217 4.470 -0.022 0.000 0.225 102 S C 1.961 176.643 174.600 0.137 0.000 1.030 102 S CA 1.228 59.480 58.200 0.087 0.000 0.999 102 S CB -0.632 62.615 63.200 0.079 0.000 0.844 102 S HN 0.693 nan 8.310 nan 0.000 0.459 103 H N 0.179 119.281 119.070 0.054 0.000 2.352 103 H HA -0.120 4.429 4.556 -0.011 0.000 0.299 103 H C 1.991 177.376 175.328 0.095 0.000 1.097 103 H CA 1.778 57.882 56.048 0.092 0.000 1.311 103 H CB -0.308 29.512 29.762 0.097 0.000 1.377 103 H HN 0.406 nan 8.280 nan 0.000 0.504 104 C N 0.515 119.828 119.300 0.021 0.000 2.435 104 C HA -0.085 4.362 4.460 -0.022 0.000 0.279 104 C C 2.933 177.878 174.990 -0.075 0.000 1.321 104 C CA 0.336 59.317 59.018 -0.062 0.000 1.752 104 C CB -1.097 26.666 27.740 0.038 0.000 1.959 104 C HN 0.478 nan 8.230 nan 0.000 0.500 105 L N 0.096 121.316 121.223 -0.005 0.000 2.056 105 L HA -0.075 4.252 4.340 -0.022 0.000 0.207 105 L C 2.310 179.175 176.870 -0.008 0.000 1.078 105 L CA 1.608 56.470 54.840 0.036 0.000 0.749 105 L CB -0.676 41.453 42.059 0.117 0.000 0.901 105 L HN 0.136 nan 8.230 nan 0.000 0.433 106 L N -1.271 119.945 121.223 -0.011 0.000 2.012 106 L HA -0.196 4.131 4.340 -0.022 0.000 0.210 106 L C 2.537 179.222 176.870 -0.308 0.000 1.073 106 L CA 1.490 56.300 54.840 -0.049 0.000 0.748 106 L CB -1.063 41.042 42.059 0.077 0.000 0.891 106 L HN 0.064 nan 8.230 nan 0.000 0.431 107 V N -0.877 118.839 119.914 -0.330 0.000 2.324 107 V HA -0.346 3.761 4.120 -0.022 0.000 0.250 107 V C 2.443 178.333 176.094 -0.339 0.000 1.060 107 V CA 2.225 64.305 62.300 -0.367 0.000 1.042 107 V CB -0.974 30.638 31.823 -0.352 0.000 0.650 107 V HN 0.496 nan 8.190 nan 0.000 0.450 108 T N 0.211 114.618 114.554 -0.246 0.000 2.777 108 T HA -0.099 4.238 4.350 -0.022 0.000 0.266 108 T C 1.876 176.411 174.700 -0.274 0.000 1.040 108 T CA 1.470 63.453 62.100 -0.194 0.000 1.141 108 T CB -0.267 68.530 68.868 -0.118 0.000 0.868 108 T HN 0.303 nan 8.240 nan 0.000 0.444 109 L N 0.758 121.792 121.223 -0.315 0.000 2.056 109 L HA -0.054 4.273 4.340 -0.022 0.000 0.207 109 L C 3.077 179.615 176.870 -0.554 0.000 1.078 109 L CA 1.113 55.752 54.840 -0.336 0.000 0.749 109 L CB -0.710 41.266 42.059 -0.138 0.000 0.901 109 L HN 0.237 nan 8.230 nan 0.000 0.433 110 A N 0.201 122.429 122.820 -0.986 0.000 1.908 110 A HA -0.224 4.083 4.320 -0.022 0.000 0.218 110 A C 2.457 179.728 177.584 -0.522 0.000 1.181 110 A CA 1.942 53.295 52.037 -1.140 0.000 0.627 110 A CB -0.691 17.627 19.000 -1.137 0.000 0.818 110 A HN 0.421 nan 8.150 nan 0.000 0.445 111 A N -1.988 120.560 122.820 -0.455 0.000 2.066 111 A HA 0.012 4.319 4.320 -0.022 0.000 0.218 111 A C 1.751 178.996 177.584 -0.565 0.000 1.157 111 A CA 1.643 53.413 52.037 -0.445 0.000 0.670 111 A CB -0.519 18.211 19.000 -0.450 0.000 0.804 111 A HN 0.700 nan 8.150 nan 0.000 0.453 112 H N -1.966 116.873 119.070 -0.385 0.000 2.885 112 H HA 0.411 4.953 4.556 -0.023 0.000 0.260 112 H C -0.001 175.198 175.328 -0.214 0.000 0.985 112 H CA 0.110 55.944 56.048 -0.356 0.000 1.210 112 H CB 0.577 29.932 29.762 -0.678 0.000 1.466 112 H HN 0.244 nan 8.280 nan 0.000 0.493 113 L N 2.966 124.138 121.223 -0.084 0.000 2.679 113 L HA 0.221 4.548 4.340 -0.022 0.000 0.238 113 L C -1.595 175.285 176.870 0.017 0.000 1.330 113 L CA -1.241 53.598 54.840 -0.001 0.000 0.935 113 L CB 1.200 43.288 42.059 0.047 0.000 1.243 113 L HN 0.108 nan 8.230 nan 0.000 0.484 114 P HA -0.236 nan 4.420 nan 0.000 0.215 114 P C 1.245 178.577 177.300 0.054 0.000 1.157 114 P CA 1.654 64.756 63.100 0.004 0.000 0.874 114 P CB 0.531 32.216 31.700 -0.026 0.000 0.790 115 A N -0.178 122.671 122.820 0.049 0.000 2.072 115 A HA -0.051 4.256 4.320 -0.022 0.000 0.216 115 A C 2.042 179.672 177.584 0.078 0.000 1.156 115 A CA 0.811 52.882 52.037 0.057 0.000 0.701 115 A CB -0.493 18.530 19.000 0.039 0.000 0.816 115 A HN 0.125 nan 8.150 nan 0.000 0.458 116 E N -1.027 119.235 120.200 0.103 0.000 2.318 116 E HA 0.015 4.352 4.350 -0.022 0.000 0.193 116 E C 0.022 176.715 176.600 0.155 0.000 0.998 116 E CA 0.063 56.530 56.400 0.112 0.000 0.859 116 E CB -0.319 29.455 29.700 0.123 0.000 0.812 116 E HN 0.528 nan 8.360 nan 0.000 0.492 117 F N 3.316 123.276 119.950 0.016 0.000 2.668 117 F HA 0.093 4.605 4.527 -0.026 0.000 0.365 117 F C 0.297 176.123 175.800 0.043 0.000 1.165 117 F CA 0.072 58.083 58.000 0.018 0.000 1.344 117 F CB -0.432 38.551 39.000 -0.028 0.000 1.658 117 F HN -0.311 nan 8.300 nan 0.000 0.620 118 T N 3.218 117.730 114.554 -0.071 0.000 2.860 118 T HA 0.059 4.396 4.350 -0.022 0.000 0.299 118 T C -1.119 173.484 174.700 -0.162 0.000 1.045 118 T CA -0.905 61.151 62.100 -0.072 0.000 1.071 118 T CB 1.218 70.065 68.868 -0.034 0.000 0.985 118 T HN 0.148 nan 8.240 nan 0.000 0.537 119 P HA -0.138 nan 4.420 nan 0.000 0.216 119 P C 1.214 178.445 177.300 -0.115 0.000 1.157 119 P CA 1.293 64.335 63.100 -0.096 0.000 0.880 119 P CB -0.010 31.655 31.700 -0.058 0.000 0.791 120 A N -0.975 121.795 122.820 -0.082 0.000 1.930 120 A HA -0.116 4.191 4.320 -0.022 0.000 0.217 120 A C 2.337 179.885 177.584 -0.060 0.000 1.175 120 A CA 1.552 53.551 52.037 -0.063 0.000 0.627 120 A CB -1.556 17.421 19.000 -0.039 0.000 0.815 120 A HN 0.053 nan 8.150 nan 0.000 0.443 121 V N -0.657 119.209 119.914 -0.081 0.000 2.453 121 V HA -0.255 3.852 4.120 -0.022 0.000 0.247 121 V C 2.371 178.412 176.094 -0.089 0.000 1.048 121 V CA 2.100 64.362 62.300 -0.063 0.000 1.049 121 V CB -0.985 30.815 31.823 -0.039 0.000 0.672 121 V HN 0.858 nan 8.190 nan 0.000 0.457 122 H N 0.245 119.043 119.070 -0.454 0.000 2.352 122 H HA -0.196 4.345 4.556 -0.025 0.000 0.299 122 H C 2.230 177.470 175.328 -0.147 0.000 1.097 122 H CA 1.452 57.184 56.048 -0.526 0.000 1.311 122 H CB 0.138 29.430 29.762 -0.784 0.000 1.377 122 H HN 0.428 nan 8.280 nan 0.000 0.504 123 A N -0.006 122.787 122.820 -0.044 0.000 1.898 123 A HA -0.137 4.170 4.320 -0.022 0.000 0.216 123 A C 2.580 180.187 177.584 0.038 0.000 1.181 123 A CA 1.611 53.619 52.037 -0.050 0.000 0.620 123 A CB -0.631 18.316 19.000 -0.087 0.000 0.819 123 A HN 0.477 nan 8.150 nan 0.000 0.442 124 S N -0.136 115.589 115.700 0.041 0.000 2.368 124 S HA -0.047 4.410 4.470 -0.022 0.000 0.224 124 S C 1.824 176.510 174.600 0.144 0.000 1.029 124 S CA 1.265 59.507 58.200 0.070 0.000 0.988 124 S CB -0.423 62.801 63.200 0.040 0.000 0.838 124 S HN 0.489 nan 8.310 nan 0.000 0.462 125 L N 1.162 122.489 121.223 0.174 0.000 2.083 125 L HA -0.167 4.159 4.340 -0.022 0.000 0.209 125 L C 2.363 179.409 176.870 0.294 0.000 1.083 125 L CA 1.408 56.414 54.840 0.276 0.000 0.752 125 L CB -0.474 41.775 42.059 0.316 0.000 0.899 125 L HN 0.262 nan 8.230 nan 0.000 0.433 126 D N -0.034 120.515 120.400 0.248 0.000 2.144 126 D HA -0.171 4.456 4.640 -0.022 0.000 0.200 126 D C 2.159 178.538 176.300 0.132 0.000 0.978 126 D CA 1.239 55.361 54.000 0.204 0.000 0.833 126 D CB 0.200 41.122 40.800 0.203 0.000 0.961 126 D HN 0.107 nan 8.370 nan 0.000 0.470 127 K N -0.888 119.586 120.400 0.123 0.000 2.057 127 K HA -0.088 4.219 4.320 -0.022 0.000 0.206 127 K C 1.995 178.657 176.600 0.102 0.000 1.050 127 K CA 0.780 57.118 56.287 0.085 0.000 0.935 127 K CB -0.277 32.268 32.500 0.076 0.000 0.715 127 K HN 0.185 nan 8.250 nan 0.000 0.439 128 F N 1.865 121.823 119.950 0.013 0.000 2.102 128 F HA -0.135 4.381 4.527 -0.017 0.000 0.298 128 F C 1.658 177.445 175.800 -0.022 0.000 1.105 128 F CA 1.276 59.269 58.000 -0.012 0.000 1.239 128 F CB -0.231 38.760 39.000 -0.015 0.000 0.991 128 F HN -0.126 nan 8.300 nan 0.000 0.474 129 L N 0.083 121.228 121.223 -0.131 0.000 2.131 129 L HA -0.171 4.156 4.340 -0.022 0.000 0.210 129 L C 2.812 179.569 176.870 -0.188 0.000 1.092 129 L CA 1.047 55.748 54.840 -0.233 0.000 0.759 129 L CB -1.214 40.838 42.059 -0.012 0.000 0.903 129 L HN 0.286 nan 8.230 nan 0.000 0.435 130 A N -0.571 122.189 122.820 -0.101 0.000 1.902 130 A HA -0.189 4.118 4.320 -0.022 0.000 0.217 130 A C 2.518 180.011 177.584 -0.152 0.000 1.181 130 A CA 2.084 54.062 52.037 -0.097 0.000 0.623 130 A CB -0.558 18.414 19.000 -0.047 0.000 0.818 130 A HN 0.368 nan 8.150 nan 0.000 0.443 131 S N -0.431 115.169 115.700 -0.166 0.000 2.368 131 S HA -0.120 4.337 4.470 -0.022 0.000 0.225 131 S C 1.899 176.345 174.600 -0.257 0.000 1.030 131 S CA 1.354 59.449 58.200 -0.176 0.000 0.999 131 S CB -0.474 62.653 63.200 -0.123 0.000 0.844 131 S HN 0.343 nan 8.310 nan 0.000 0.459 132 V N 1.785 121.460 119.914 -0.398 0.000 2.287 132 V HA -0.192 3.915 4.120 -0.022 0.000 0.248 132 V C 2.453 178.368 176.094 -0.299 0.000 1.053 132 V CA 1.951 64.021 62.300 -0.382 0.000 1.027 132 V CB -0.985 30.523 31.823 -0.524 0.000 0.646 132 V HN 0.427 nan 8.190 nan 0.000 0.447 133 S N -0.395 115.141 115.700 -0.273 0.000 2.359 133 S HA -0.240 4.216 4.470 -0.022 0.000 0.224 133 S C 2.089 176.423 174.600 -0.443 0.000 1.035 133 S CA 2.103 60.103 58.200 -0.334 0.000 1.018 133 S CB -0.499 62.589 63.200 -0.188 0.000 0.876 133 S HN 0.693 nan 8.310 nan 0.000 0.448 134 T N 2.026 116.395 114.554 -0.307 0.000 2.684 134 T HA -0.074 4.263 4.350 -0.022 0.000 0.267 134 T C 1.934 176.474 174.700 -0.267 0.000 1.036 134 T CA 1.336 63.273 62.100 -0.272 0.000 1.148 134 T CB -0.426 68.333 68.868 -0.182 0.000 0.863 134 T HN 0.190 nan 8.240 nan 0.000 0.436 135 V N 1.547 121.321 119.914 -0.234 0.000 2.295 135 V HA -0.090 4.017 4.120 -0.022 0.000 0.246 135 V C 2.454 178.416 176.094 -0.220 0.000 1.049 135 V CA 1.418 63.607 62.300 -0.185 0.000 1.024 135 V CB -0.643 31.091 31.823 -0.147 0.000 0.648 135 V HN 0.458 nan 8.190 nan 0.000 0.447 136 L N 0.718 121.750 121.223 -0.318 0.000 2.353 136 L HA -0.104 4.222 4.340 -0.022 0.000 0.220 136 L C 2.192 178.835 176.870 -0.378 0.000 1.133 136 L CA 1.830 56.465 54.840 -0.341 0.000 0.798 136 L CB -0.741 41.030 42.059 -0.480 0.000 0.922 136 L HN 0.622 nan 8.230 nan 0.000 0.445 137 T N -7.168 107.064 114.554 -0.536 0.000 3.044 137 T HA 0.095 4.431 4.350 -0.022 0.000 0.260 137 T C 1.692 176.215 174.700 -0.295 0.000 1.019 137 T CA 0.099 61.783 62.100 -0.692 0.000 0.921 137 T CB 0.600 68.835 68.868 -1.055 0.000 1.053 137 T HN -0.044 nan 8.240 nan 0.000 0.533 138 S N 1.933 117.530 115.700 -0.173 0.000 2.402 138 S HA -0.052 4.405 4.470 -0.022 0.000 0.233 138 S C 1.546 176.146 174.600 0.001 0.000 1.030 138 S CA 1.213 59.363 58.200 -0.083 0.000 1.003 138 S CB -0.183 62.977 63.200 -0.067 0.000 0.813 138 S HN 0.584 nan 8.310 nan 0.000 0.477 139 K N -0.918 119.520 120.400 0.063 0.000 2.455 139 K HA 0.241 4.548 4.320 -0.022 0.000 0.206 139 K C 0.575 177.215 176.600 0.065 0.000 1.027 139 K CA -0.173 56.151 56.287 0.062 0.000 1.113 139 K CB 0.258 32.777 32.500 0.030 0.000 0.850 139 K HN 0.389 nan 8.250 nan 0.000 0.503 140 Y N 1.680 121.914 120.300 -0.110 0.000 2.293 140 Y HA -0.183 4.361 4.550 -0.010 0.000 0.291 140 Y C 1.140 177.028 175.900 -0.021 0.000 1.137 140 Y CA 0.725 58.767 58.100 -0.096 0.000 1.202 140 Y CB 0.391 38.804 38.460 -0.078 0.000 0.990 140 Y HN 0.113 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.585 120.500 0.142 0.000 2.786 141 R HA 0.000 4.327 4.340 -0.022 0.000 0.208 141 R CA 0.000 56.158 56.100 0.097 0.000 0.921 141 R CB 0.000 30.353 30.300 0.088 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535