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 1g9v_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 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 4.608 125.844 121.223 0.022 0.000 2.315 2 L HA 0.446 4.785 4.340 -0.001 0.000 0.283 2 L C 1.036 177.917 176.870 0.019 0.000 1.089 2 L CA 0.200 55.060 54.840 0.034 0.000 0.833 2 L CB 1.508 43.605 42.059 0.063 0.000 1.170 2 L HN 0.890 nan 8.230 nan 0.000 0.442 3 S N 3.455 119.162 115.700 0.012 0.000 2.608 3 S HA 0.283 4.753 4.470 -0.001 0.000 0.261 3 S C -1.860 172.741 174.600 0.002 0.000 1.314 3 S CA -1.094 57.108 58.200 0.004 0.000 0.992 3 S CB 0.885 64.085 63.200 0.000 0.000 0.935 3 S HN 0.391 nan 8.310 nan 0.000 0.564 4 P HA 0.070 nan 4.420 nan 0.000 0.221 4 P C 1.418 178.714 177.300 -0.008 0.000 1.150 4 P CA 1.518 64.615 63.100 -0.004 0.000 0.800 4 P CB -0.217 31.480 31.700 -0.004 0.000 0.787 5 A N -0.108 122.708 122.820 -0.007 0.000 1.930 5 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 5 A C 1.992 179.568 177.584 -0.012 0.000 1.175 5 A CA 1.762 53.793 52.037 -0.010 0.000 0.627 5 A CB -1.272 17.722 19.000 -0.010 0.000 0.815 5 A HN 0.074 nan 8.150 nan 0.000 0.443 6 D N 0.083 120.479 120.400 -0.008 0.000 2.104 6 D HA -0.142 4.497 4.640 -0.001 0.000 0.194 6 D C 1.896 178.179 176.300 -0.028 0.000 0.994 6 D CA 1.498 55.494 54.000 -0.006 0.000 0.830 6 D CB -0.276 40.533 40.800 0.015 0.000 0.959 6 D HN 0.498 nan 8.370 nan 0.000 0.452 7 K N 0.061 120.445 120.400 -0.027 0.000 2.097 7 K HA -0.076 4.243 4.320 -0.001 0.000 0.206 7 K C 2.190 178.754 176.600 -0.061 0.000 1.049 7 K CA 1.228 57.483 56.287 -0.053 0.000 0.933 7 K CB -0.166 32.316 32.500 -0.030 0.000 0.717 7 K HN 0.047 nan 8.250 nan 0.000 0.442 8 T N 1.333 115.866 114.554 -0.036 0.000 2.777 8 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 8 T C 1.531 176.216 174.700 -0.026 0.000 1.040 8 T CA 1.235 63.319 62.100 -0.027 0.000 1.141 8 T CB -0.211 68.647 68.868 -0.016 0.000 0.868 8 T HN 0.192 nan 8.240 nan 0.000 0.444 9 N N 0.970 119.654 118.700 -0.026 0.000 2.188 9 N HA -0.041 4.698 4.740 -0.001 0.000 0.184 9 N C 1.961 177.459 175.510 -0.021 0.000 1.018 9 N CA 0.667 53.708 53.050 -0.016 0.000 0.858 9 N CB -0.701 37.777 38.487 -0.014 0.000 0.989 9 N HN 0.212 nan 8.380 nan 0.000 0.426 10 V N 1.647 121.512 119.914 -0.081 0.000 2.307 10 V HA -0.181 3.938 4.120 -0.001 0.000 0.245 10 V C 2.177 178.217 176.094 -0.090 0.000 1.045 10 V CA 1.454 63.652 62.300 -0.170 0.000 1.024 10 V CB -0.368 31.170 31.823 -0.475 0.000 0.651 10 V HN 0.291 nan 8.190 nan 0.000 0.449 11 K N 0.267 120.618 120.400 -0.081 0.000 2.057 11 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 11 K C 2.302 178.935 176.600 0.055 0.000 1.049 11 K CA 1.507 57.789 56.287 -0.008 0.000 0.931 11 K CB -0.396 32.087 32.500 -0.028 0.000 0.714 11 K HN 0.482 nan 8.250 nan 0.000 0.440 12 A N 1.460 124.301 122.820 0.035 0.000 1.898 12 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 12 A C 2.368 179.995 177.584 0.072 0.000 1.181 12 A CA 1.738 53.801 52.037 0.044 0.000 0.620 12 A CB -0.604 18.412 19.000 0.027 0.000 0.819 12 A HN 0.323 nan 8.150 nan 0.000 0.442 13 A N -1.679 121.200 122.820 0.099 0.000 1.898 13 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 13 A C 2.143 179.827 177.584 0.168 0.000 1.181 13 A CA 1.229 53.350 52.037 0.140 0.000 0.620 13 A CB -0.845 18.264 19.000 0.181 0.000 0.819 13 A HN 0.812 nan 8.150 nan 0.000 0.442 14 W N 0.694 121.989 121.300 -0.009 0.000 2.402 14 W HA -0.108 4.551 4.660 -0.002 0.000 0.286 14 W C 2.117 178.639 176.519 0.006 0.000 1.221 14 W CA 1.213 58.558 57.345 -0.001 0.000 1.257 14 W CB -0.263 29.164 29.460 -0.055 0.000 1.120 14 W HN 0.421 nan 8.180 nan 0.000 0.551 15 G N 0.958 109.816 108.800 0.096 0.000 2.440 15 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 15 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 15 G C 1.558 176.428 174.900 -0.049 0.000 1.154 15 G CA 0.831 45.943 45.100 0.019 0.000 0.767 15 G HN 0.026 nan 8.290 nan 0.000 0.552 16 K N 0.385 120.766 120.400 -0.031 0.000 2.147 16 K HA 0.029 4.349 4.320 -0.001 0.000 0.205 16 K C 2.595 179.143 176.600 -0.087 0.000 1.049 16 K CA 0.453 56.721 56.287 -0.033 0.000 0.936 16 K CB -0.834 31.671 32.500 0.008 0.000 0.722 16 K HN 0.293 nan 8.250 nan 0.000 0.446 17 V N 0.613 120.401 119.914 -0.209 0.000 2.287 17 V HA -0.215 3.904 4.120 -0.001 0.000 0.248 17 V C 1.900 177.783 176.094 -0.353 0.000 1.053 17 V CA 1.864 63.947 62.300 -0.362 0.000 1.027 17 V CB -1.202 30.103 31.823 -0.862 0.000 0.646 17 V HN 0.583 nan 8.190 nan 0.000 0.447 18 G N 0.225 108.821 108.800 -0.340 0.000 2.685 18 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.329 18 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.329 18 G C 1.196 175.944 174.900 -0.253 0.000 1.271 18 G CA 1.008 45.975 45.100 -0.221 0.000 1.003 18 G HN 1.174 nan 8.290 nan 0.000 0.549 19 A N -1.104 121.572 122.820 -0.239 0.000 2.168 19 A HA 0.129 4.449 4.320 -0.001 0.000 0.215 19 A C 1.769 179.073 177.584 -0.467 0.000 1.152 19 A CA 1.869 53.715 52.037 -0.320 0.000 0.716 19 A CB -0.478 18.326 19.000 -0.326 0.000 0.794 19 A HN 0.729 nan 8.150 nan 0.000 0.465 20 H N -0.798 117.977 119.070 -0.491 0.000 2.539 20 H HA 0.231 4.786 4.556 -0.001 0.000 0.267 20 H C 2.274 177.096 175.328 -0.844 0.000 0.982 20 H CA 0.556 56.152 56.048 -0.754 0.000 1.146 20 H CB -0.051 28.953 29.762 -1.263 0.000 1.382 20 H HN 0.566 nan 8.280 nan 0.000 0.577 21 A N 1.246 123.769 122.820 -0.493 0.000 1.903 21 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 21 A C 2.768 180.266 177.584 -0.143 0.000 1.191 21 A CA 1.893 53.729 52.037 -0.336 0.000 0.638 21 A CB -1.201 17.692 19.000 -0.179 0.000 0.823 21 A HN 0.476 nan 8.150 nan 0.000 0.451 22 G N 0.168 108.893 108.800 -0.125 0.000 2.421 22 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.216 22 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.216 22 G C 1.431 176.311 174.900 -0.033 0.000 1.171 22 G CA 1.214 46.283 45.100 -0.050 0.000 0.775 22 G HN 0.842 nan 8.290 nan 0.000 0.543 23 E N -0.780 119.373 120.200 -0.079 0.000 2.204 23 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 23 E C 2.019 178.696 176.600 0.129 0.000 0.989 23 E CA 0.604 57.008 56.400 0.008 0.000 0.824 23 E CB -0.574 29.131 29.700 0.007 0.000 0.756 23 E HN 0.697 nan 8.360 nan 0.000 0.477 24 Y N 1.062 121.305 120.300 -0.094 0.000 2.314 24 Y HA -0.019 4.530 4.550 -0.001 0.000 0.293 24 Y C 2.732 178.617 175.900 -0.026 0.000 1.129 24 Y CA 0.187 58.218 58.100 -0.115 0.000 1.201 24 Y CB -0.010 38.343 38.460 -0.179 0.000 0.999 24 Y HN 0.256 nan 8.280 nan 0.000 0.541 25 G N 0.023 108.919 108.800 0.160 0.000 2.402 25 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.216 25 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.216 25 G C 1.821 176.763 174.900 0.070 0.000 1.162 25 G CA 0.851 46.019 45.100 0.113 0.000 0.777 25 G HN 0.418 nan 8.290 nan 0.000 0.539 26 A N 0.632 123.496 122.820 0.073 0.000 1.930 26 A HA 0.011 4.331 4.320 -0.001 0.000 0.217 26 A C 2.131 179.754 177.584 0.065 0.000 1.175 26 A CA 1.950 54.029 52.037 0.069 0.000 0.627 26 A CB -0.407 18.632 19.000 0.065 0.000 0.815 26 A HN 0.476 nan 8.150 nan 0.000 0.443 27 E N -0.052 120.198 120.200 0.084 0.000 2.072 27 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 27 E C 2.112 178.722 176.600 0.016 0.000 0.985 27 E CA 0.971 57.416 56.400 0.075 0.000 0.801 27 E CB -0.250 29.511 29.700 0.102 0.000 0.750 27 E HN 0.526 nan 8.360 nan 0.000 0.452 28 A N 1.049 123.874 122.820 0.008 0.000 1.933 28 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 28 A C 2.184 179.700 177.584 -0.114 0.000 1.175 28 A CA 1.179 53.197 52.037 -0.032 0.000 0.628 28 A CB -0.623 18.381 19.000 0.006 0.000 0.814 28 A HN 0.304 nan 8.150 nan 0.000 0.444 29 L N -1.008 120.120 121.223 -0.157 0.000 2.056 29 L HA -0.193 4.147 4.340 -0.001 0.000 0.207 29 L C 2.644 179.182 176.870 -0.554 0.000 1.078 29 L CA 1.843 56.424 54.840 -0.432 0.000 0.749 29 L CB -0.564 41.319 42.059 -0.293 0.000 0.901 29 L HN 0.597 nan 8.230 nan 0.000 0.433 30 E N 0.534 120.643 120.200 -0.152 0.000 2.077 30 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 30 E C 2.357 178.942 176.600 -0.026 0.000 0.989 30 E CA 1.135 57.549 56.400 0.023 0.000 0.800 30 E CB 0.098 29.875 29.700 0.128 0.000 0.746 30 E HN 0.318 nan 8.360 nan 0.000 0.452 31 R N -0.041 120.421 120.500 -0.063 0.000 2.081 31 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 31 R C 2.560 178.826 176.300 -0.057 0.000 1.131 31 R CA 1.745 57.810 56.100 -0.058 0.000 0.960 31 R CB -0.348 29.916 30.300 -0.060 0.000 0.856 31 R HN 0.358 nan 8.270 nan 0.000 0.436 32 M N 0.052 119.594 119.600 -0.097 0.000 2.086 32 M HA -0.161 4.318 4.480 -0.001 0.000 0.261 32 M C 1.326 177.659 176.300 0.055 0.000 1.067 32 M CA 1.769 57.077 55.300 0.012 0.000 1.116 32 M CB -0.028 32.493 32.600 -0.131 0.000 1.348 32 M HN 0.013 nan 8.290 nan 0.000 0.407 33 F N 0.752 120.747 119.950 0.076 0.000 2.216 33 F HA -0.155 4.373 4.527 0.001 0.000 0.300 33 F C 2.068 177.883 175.800 0.024 0.000 1.085 33 F CA 1.160 59.192 58.000 0.055 0.000 1.326 33 F CB -1.083 37.925 39.000 0.013 0.000 1.027 33 F HN 0.181 nan 8.300 nan 0.000 0.497 34 L N -1.632 119.675 121.223 0.141 0.000 2.127 34 L HA -0.103 4.236 4.340 -0.001 0.000 0.203 34 L C 2.396 179.216 176.870 -0.083 0.000 1.080 34 L CA 1.026 55.887 54.840 0.035 0.000 0.768 34 L CB -0.797 41.263 42.059 0.002 0.000 0.924 34 L HN -0.022 nan 8.230 nan 0.000 0.444 35 S N -0.658 114.906 115.700 -0.227 0.000 2.387 35 S HA 0.029 4.498 4.470 -0.001 0.000 0.226 35 S C 0.449 174.564 174.600 -0.809 0.000 1.026 35 S CA 0.915 58.756 58.200 -0.597 0.000 0.972 35 S CB 0.003 62.653 63.200 -0.917 0.000 0.814 35 S HN 0.204 nan 8.310 nan 0.000 0.477 36 F N 0.627 120.633 119.950 0.093 0.000 2.550 36 F HA 0.382 4.908 4.527 -0.002 0.000 0.348 36 F C -2.262 173.626 175.800 0.146 0.000 1.219 36 F CA -2.161 55.901 58.000 0.105 0.000 1.203 36 F CB 1.245 40.304 39.000 0.099 0.000 1.436 36 F HN -0.047 nan 8.300 nan 0.000 0.541 37 P HA -0.219 nan 4.420 nan 0.000 0.217 37 P C 1.866 179.289 177.300 0.205 0.000 1.148 37 P CA 1.903 65.114 63.100 0.186 0.000 0.828 37 P CB -0.057 31.709 31.700 0.109 0.000 0.783 38 T N -3.836 110.845 114.554 0.212 0.000 2.929 38 T HA -0.165 4.185 4.350 -0.001 0.000 0.271 38 T C 1.652 176.502 174.700 0.249 0.000 1.085 38 T CA 1.870 64.080 62.100 0.183 0.000 1.125 38 T CB -1.796 67.169 68.868 0.162 0.000 0.874 38 T HN 0.240 nan 8.240 nan 0.000 0.494 39 T N -0.215 114.557 114.554 0.363 0.000 3.007 39 T HA 0.069 4.419 4.350 -0.001 0.000 0.270 39 T C 1.743 176.817 174.700 0.624 0.000 1.107 39 T CA 0.587 62.998 62.100 0.518 0.000 1.118 39 T CB -0.439 68.719 68.868 0.482 0.000 0.889 39 T HN 0.470 nan 8.240 nan 0.000 0.506 40 K N 1.325 121.968 120.400 0.405 0.000 2.365 40 K HA -0.028 4.291 4.320 -0.001 0.000 0.199 40 K C 2.567 179.248 176.600 0.136 0.000 1.045 40 K CA 1.402 57.810 56.287 0.202 0.000 0.962 40 K CB -0.366 32.139 32.500 0.009 0.000 0.759 40 K HN 0.666 nan 8.250 nan 0.000 0.469 41 T N -1.641 112.945 114.554 0.053 0.000 2.977 41 T HA -0.160 4.189 4.350 -0.001 0.000 0.271 41 T C 1.473 175.999 174.700 -0.290 0.000 1.105 41 T CA 0.936 62.945 62.100 -0.151 0.000 1.116 41 T CB -0.311 68.394 68.868 -0.272 0.000 0.878 41 T HN 0.181 nan 8.240 nan 0.000 0.509 42 Y N 0.062 120.359 120.300 -0.006 0.000 2.511 42 Y HA 0.407 4.957 4.550 0.000 0.000 0.279 42 Y C 0.501 176.066 175.900 -0.558 0.000 1.157 42 Y CA -0.767 57.163 58.100 -0.282 0.000 1.300 42 Y CB 0.066 38.285 38.460 -0.401 0.000 1.052 42 Y HN 0.254 nan 8.280 nan 0.000 0.529 43 F N 0.366 120.301 119.950 -0.025 0.000 2.761 43 F HA 0.344 4.870 4.527 -0.001 0.000 0.367 43 F C -1.799 173.899 175.800 -0.169 0.000 1.386 43 F CA -2.075 55.764 58.000 -0.268 0.000 1.177 43 F CB 0.536 39.208 39.000 -0.547 0.000 1.092 43 F HN -0.113 nan 8.300 nan 0.000 0.517 44 P HA -0.145 nan 4.420 nan 0.000 0.233 44 P C 0.957 178.352 177.300 0.159 0.000 1.167 44 P CA 1.354 64.513 63.100 0.098 0.000 0.770 44 P CB -0.111 31.624 31.700 0.058 0.000 0.837 45 H N -2.511 116.604 119.070 0.075 0.000 2.526 45 H HA 0.289 4.844 4.556 -0.002 0.000 0.274 45 H C -0.045 175.501 175.328 0.363 0.000 0.999 45 H CA -0.718 55.424 56.048 0.157 0.000 1.157 45 H CB -1.036 28.802 29.762 0.127 0.000 1.407 45 H HN 0.120 nan 8.280 nan 0.000 0.568 46 F N 1.181 120.952 119.950 -0.298 0.000 2.507 46 F HA 0.209 4.735 4.527 -0.003 0.000 0.327 46 F C 0.065 175.784 175.800 -0.135 0.000 1.068 46 F CA -1.467 56.389 58.000 -0.240 0.000 0.965 46 F CB 1.928 40.778 39.000 -0.250 0.000 1.192 46 F HN -0.014 nan 8.300 nan 0.000 0.476 47 D N 3.138 123.541 120.400 0.005 0.000 2.339 47 D HA 0.208 4.847 4.640 -0.001 0.000 0.241 47 D C 0.173 176.464 176.300 -0.015 0.000 1.183 47 D CA 0.084 54.073 54.000 -0.020 0.000 0.859 47 D CB 0.780 41.548 40.800 -0.053 0.000 1.067 47 D HN 0.430 nan 8.370 nan 0.000 0.484 48 L N 2.581 123.788 121.223 -0.026 0.000 2.611 48 L HA 0.110 4.450 4.340 -0.001 0.000 0.229 48 L C 0.933 177.808 176.870 0.009 0.000 1.137 48 L CA -0.297 54.509 54.840 -0.058 0.000 0.901 48 L CB -0.478 41.427 42.059 -0.258 0.000 1.098 48 L HN 0.325 nan 8.230 nan 0.000 0.456 49 S N -1.659 114.050 115.700 0.016 0.000 2.576 49 S HA -0.031 4.438 4.470 -0.001 0.000 0.272 49 S C 0.139 174.792 174.600 0.088 0.000 1.352 49 S CA -0.511 57.720 58.200 0.052 0.000 1.021 49 S CB 0.367 63.586 63.200 0.033 0.000 0.887 49 S HN 0.308 nan 8.310 nan 0.000 0.542 50 H N 1.061 120.148 119.070 0.029 0.000 3.157 50 H HA 0.349 4.904 4.556 -0.001 0.000 0.299 50 H C 1.568 176.912 175.328 0.027 0.000 0.961 50 H CA 1.364 57.434 56.048 0.037 0.000 1.428 50 H CB -0.545 29.234 29.762 0.029 0.000 1.459 50 H HN 1.202 nan 8.280 nan 0.000 0.566 51 G N 3.428 111.957 108.800 -0.450 0.000 2.159 51 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.256 51 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.256 51 G C 0.423 175.223 174.900 -0.167 0.000 0.977 51 G CA 0.478 45.342 45.100 -0.392 0.000 0.652 51 G HN 1.121 nan 8.290 nan 0.000 0.531 52 S N -0.217 115.424 115.700 -0.099 0.000 2.568 52 S HA 0.602 5.072 4.470 -0.001 0.000 0.282 52 S C 1.818 176.363 174.600 -0.092 0.000 1.338 52 S CA 0.582 58.732 58.200 -0.084 0.000 1.045 52 S CB 1.659 64.813 63.200 -0.076 0.000 0.873 52 S HN 1.765 nan 8.310 nan 0.000 0.516 53 A N 2.214 124.974 122.820 -0.100 0.000 1.972 53 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 53 A C 2.331 179.838 177.584 -0.129 0.000 1.169 53 A CA 1.682 53.663 52.037 -0.094 0.000 0.635 53 A CB -0.959 17.990 19.000 -0.085 0.000 0.810 53 A HN 0.943 nan 8.150 nan 0.000 0.446 54 Q N -0.701 118.956 119.800 -0.240 0.000 2.084 54 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 54 Q C 2.134 177.973 176.000 -0.269 0.000 0.978 54 Q CA 1.740 57.252 55.803 -0.484 0.000 0.844 54 Q CB -0.280 27.864 28.738 -0.990 0.000 0.898 54 Q HN 0.495 nan 8.270 nan 0.000 0.426 55 V N 0.996 120.866 119.914 -0.073 0.000 2.358 55 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 55 V C 1.987 178.161 176.094 0.133 0.000 1.047 55 V CA 1.666 64.062 62.300 0.161 0.000 1.035 55 V CB -0.365 31.563 31.823 0.175 0.000 0.658 55 V HN 0.281 nan 8.190 nan 0.000 0.452 56 K N 0.203 120.629 120.400 0.043 0.000 2.097 56 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 56 K C 2.214 178.845 176.600 0.052 0.000 1.049 56 K CA 1.458 57.764 56.287 0.032 0.000 0.933 56 K CB -0.559 31.934 32.500 -0.012 0.000 0.717 56 K HN 0.557 nan 8.250 nan 0.000 0.442 57 G N 0.086 108.917 108.800 0.051 0.000 2.403 57 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.216 57 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.216 57 G C 1.294 176.294 174.900 0.167 0.000 1.154 57 G CA 0.848 45.994 45.100 0.077 0.000 0.784 57 G HN 0.308 nan 8.290 nan 0.000 0.538 58 H N 0.829 119.988 119.070 0.148 0.000 2.357 58 H HA 0.035 4.591 4.556 0.000 0.000 0.301 58 H C 2.684 178.123 175.328 0.186 0.000 1.082 58 H CA 1.679 57.877 56.048 0.250 0.000 1.342 58 H CB -0.555 29.477 29.762 0.451 0.000 1.389 58 H HN 0.213 nan 8.280 nan 0.000 0.511 59 G N 0.366 109.226 108.800 0.100 0.000 2.442 59 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.219 59 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.219 59 G C 1.742 176.653 174.900 0.018 0.000 1.141 59 G CA 0.932 46.050 45.100 0.028 0.000 0.763 59 G HN 0.462 nan 8.290 nan 0.000 0.554 60 K N 0.448 120.869 120.400 0.035 0.000 2.057 60 K HA -0.030 4.290 4.320 -0.001 0.000 0.206 60 K C 2.455 179.081 176.600 0.044 0.000 1.050 60 K CA 1.227 57.536 56.287 0.036 0.000 0.935 60 K CB -0.146 32.373 32.500 0.032 0.000 0.715 60 K HN 0.217 nan 8.250 nan 0.000 0.439 61 K N 0.101 120.521 120.400 0.033 0.000 2.057 61 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 61 K C 1.985 178.597 176.600 0.019 0.000 1.050 61 K CA 1.317 57.630 56.287 0.043 0.000 0.935 61 K CB 0.013 32.563 32.500 0.083 0.000 0.715 61 K HN -0.022 nan 8.250 nan 0.000 0.439 62 V N 1.349 121.223 119.914 -0.066 0.000 2.295 62 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 62 V C 2.338 178.483 176.094 0.086 0.000 1.049 62 V CA 2.097 64.383 62.300 -0.025 0.000 1.024 62 V CB -0.669 31.098 31.823 -0.095 0.000 0.648 62 V HN 0.363 nan 8.190 nan 0.000 0.447 63 A N -0.139 122.760 122.820 0.132 0.000 1.933 63 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 63 A C 1.947 179.700 177.584 0.281 0.000 1.175 63 A CA 2.099 54.302 52.037 0.276 0.000 0.628 63 A CB -0.637 18.500 19.000 0.229 0.000 0.814 63 A HN 0.544 nan 8.150 nan 0.000 0.444 64 D N -0.018 120.485 120.400 0.172 0.000 2.144 64 D HA -0.004 4.635 4.640 -0.001 0.000 0.200 64 D C 2.199 178.582 176.300 0.139 0.000 0.978 64 D CA 1.413 55.508 54.000 0.157 0.000 0.833 64 D CB -0.368 40.497 40.800 0.109 0.000 0.961 64 D HN 0.422 nan 8.370 nan 0.000 0.470 65 A N 0.403 123.289 122.820 0.110 0.000 1.933 65 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 65 A C 2.305 179.920 177.584 0.051 0.000 1.175 65 A CA 0.845 52.931 52.037 0.081 0.000 0.628 65 A CB -0.677 18.367 19.000 0.073 0.000 0.814 65 A HN 0.211 nan 8.150 nan 0.000 0.444 66 L N -0.873 120.375 121.223 0.042 0.000 2.056 66 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 66 L C 2.760 179.508 176.870 -0.203 0.000 1.078 66 L CA 1.698 56.480 54.840 -0.096 0.000 0.749 66 L CB -0.924 41.027 42.059 -0.179 0.000 0.901 66 L HN 0.332 nan 8.230 nan 0.000 0.433 67 T N -0.545 114.025 114.554 0.026 0.000 2.746 67 T HA -0.196 4.154 4.350 -0.001 0.000 0.267 67 T C 1.690 176.426 174.700 0.060 0.000 1.039 67 T CA 1.762 63.942 62.100 0.133 0.000 1.142 67 T CB -0.337 68.770 68.868 0.398 0.000 0.866 67 T HN 0.294 nan 8.240 nan 0.000 0.444 68 N N 1.561 120.323 118.700 0.102 0.000 2.120 68 N HA -0.037 4.702 4.740 -0.001 0.000 0.188 68 N C 1.899 177.516 175.510 0.179 0.000 1.024 68 N CA 1.560 54.708 53.050 0.164 0.000 0.852 68 N CB -0.487 38.093 38.487 0.154 0.000 1.003 68 N HN 0.351 nan 8.380 nan 0.000 0.424 69 A N -0.102 122.779 122.820 0.102 0.000 1.930 69 A HA -0.028 4.292 4.320 -0.001 0.000 0.217 69 A C 2.410 180.080 177.584 0.144 0.000 1.175 69 A CA 1.467 53.583 52.037 0.133 0.000 0.627 69 A CB -0.758 18.293 19.000 0.086 0.000 0.815 69 A HN 0.186 nan 8.150 nan 0.000 0.443 70 V N -0.257 119.648 119.914 -0.014 0.000 2.358 70 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 70 V C 2.975 178.999 176.094 -0.116 0.000 1.047 70 V CA 1.790 63.975 62.300 -0.191 0.000 1.035 70 V CB -1.051 30.514 31.823 -0.430 0.000 0.658 70 V HN 0.590 nan 8.190 nan 0.000 0.452 71 A N -1.490 121.263 122.820 -0.111 0.000 2.067 71 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 71 A C 1.481 178.793 177.584 -0.454 0.000 1.158 71 A CA 1.156 53.038 52.037 -0.257 0.000 0.661 71 A CB -0.385 18.438 19.000 -0.294 0.000 0.801 71 A HN 0.715 nan 8.150 nan 0.000 0.452 72 H N -1.490 117.588 119.070 0.014 0.000 2.587 72 H HA 0.198 4.753 4.556 -0.001 0.000 0.245 72 H C 1.083 176.426 175.328 0.026 0.000 1.238 72 H CA 0.015 56.073 56.048 0.017 0.000 0.963 72 H CB 0.251 30.024 29.762 0.018 0.000 1.904 72 H HN 0.189 nan 8.280 nan 0.000 0.584 73 V N 0.609 120.569 119.914 0.077 0.000 2.568 73 V HA -0.206 3.914 4.120 -0.001 0.000 0.253 73 V C 1.471 177.610 176.094 0.075 0.000 1.072 73 V CA 1.970 64.323 62.300 0.089 0.000 1.084 73 V CB 0.072 31.916 31.823 0.035 0.000 0.676 73 V HN 0.423 nan 8.190 nan 0.000 0.469 74 D N -0.431 120.005 120.400 0.059 0.000 2.317 74 D HA -0.028 4.611 4.640 -0.001 0.000 0.211 74 D C 0.616 176.946 176.300 0.049 0.000 0.966 74 D CA 0.980 55.008 54.000 0.046 0.000 0.876 74 D CB 0.140 40.961 40.800 0.036 0.000 0.927 74 D HN 0.497 nan 8.370 nan 0.000 0.519 75 D N -0.236 120.206 120.400 0.070 0.000 2.735 75 D HA 0.167 4.807 4.640 -0.001 0.000 0.291 75 D C 1.055 177.381 176.300 0.043 0.000 1.205 75 D CA -0.155 53.874 54.000 0.048 0.000 0.777 75 D CB 0.161 40.988 40.800 0.045 0.000 1.234 75 D HN -0.164 nan 8.370 nan 0.000 0.520 76 M N 0.724 120.345 119.600 0.034 0.000 2.156 76 M HA 0.018 4.497 4.480 -0.001 0.000 0.264 76 M C -0.761 175.528 176.300 -0.019 0.000 1.067 76 M CA 1.212 56.520 55.300 0.015 0.000 1.131 76 M CB -0.769 31.830 32.600 -0.002 0.000 1.368 76 M HN 0.189 nan 8.290 nan 0.000 0.416 77 P HA -0.156 nan 4.420 nan 0.000 0.218 77 P C 0.604 177.888 177.300 -0.027 0.000 1.148 77 P CA 1.631 64.712 63.100 -0.033 0.000 0.822 77 P CB -0.320 31.362 31.700 -0.030 0.000 0.784 78 N N -0.253 118.431 118.700 -0.026 0.000 2.207 78 N HA -0.023 4.716 4.740 -0.001 0.000 0.182 78 N C 1.943 177.418 175.510 -0.059 0.000 1.020 78 N CA 1.056 54.085 53.050 -0.035 0.000 0.858 78 N CB -0.394 38.072 38.487 -0.035 0.000 0.991 78 N HN -0.061 nan 8.380 nan 0.000 0.427 79 A N 0.133 122.907 122.820 -0.076 0.000 2.015 79 A HA 0.007 4.327 4.320 -0.001 0.000 0.219 79 A C 1.556 179.108 177.584 -0.053 0.000 1.163 79 A CA 0.926 52.892 52.037 -0.119 0.000 0.646 79 A CB -0.300 18.632 19.000 -0.114 0.000 0.806 79 A HN 0.326 nan 8.150 nan 0.000 0.448 80 L N -0.848 120.358 121.223 -0.029 0.000 2.818 80 L HA 0.126 4.466 4.340 -0.001 0.000 0.243 80 L C 2.117 178.987 176.870 -0.000 0.000 1.185 80 L CA 0.318 55.151 54.840 -0.011 0.000 0.988 80 L CB 0.121 42.162 42.059 -0.030 0.000 1.292 80 L HN 0.398 nan 8.230 nan 0.000 0.519 81 S N 1.200 116.897 115.700 -0.006 0.000 2.372 81 S HA -0.291 4.178 4.470 -0.001 0.000 0.227 81 S C 2.182 176.799 174.600 0.029 0.000 1.044 81 S CA 2.013 60.217 58.200 0.006 0.000 1.050 81 S CB 0.112 63.312 63.200 0.000 0.000 0.901 81 S HN 0.549 nan 8.310 nan 0.000 0.447 82 A N 0.882 123.723 122.820 0.035 0.000 1.930 82 A HA 0.104 4.424 4.320 -0.001 0.000 0.217 82 A C 2.253 179.887 177.584 0.083 0.000 1.175 82 A CA 1.250 53.319 52.037 0.054 0.000 0.627 82 A CB -0.665 18.363 19.000 0.047 0.000 0.815 82 A HN 0.578 nan 8.150 nan 0.000 0.443 83 L N -0.484 120.800 121.223 0.103 0.000 2.141 83 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 83 L C 2.786 179.806 176.870 0.251 0.000 1.094 83 L CA 1.305 56.263 54.840 0.197 0.000 0.763 83 L CB -0.291 41.873 42.059 0.176 0.000 0.908 83 L HN 0.354 nan 8.230 nan 0.000 0.437 84 S N -0.394 115.374 115.700 0.113 0.000 2.355 84 S HA -0.177 4.292 4.470 -0.001 0.000 0.222 84 S C 1.493 176.119 174.600 0.043 0.000 1.031 84 S CA 1.227 59.470 58.200 0.072 0.000 0.993 84 S CB -0.234 62.969 63.200 0.006 0.000 0.859 84 S HN 0.437 nan 8.310 nan 0.000 0.453 85 D N 1.312 121.728 120.400 0.027 0.000 2.104 85 D HA -0.084 4.555 4.640 -0.001 0.000 0.194 85 D C 1.965 178.251 176.300 -0.023 0.000 0.994 85 D CA 0.728 54.726 54.000 -0.005 0.000 0.830 85 D CB -0.489 40.379 40.800 0.113 0.000 0.959 85 D HN 0.205 nan 8.370 nan 0.000 0.452 86 L N 0.621 121.868 121.223 0.039 0.000 2.012 86 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 86 L C 2.066 178.880 176.870 -0.094 0.000 1.073 86 L CA 1.973 56.803 54.840 -0.017 0.000 0.748 86 L CB -0.631 41.410 42.059 -0.030 0.000 0.891 86 L HN 0.050 nan 8.230 nan 0.000 0.431 87 H N -0.946 118.135 119.070 0.020 0.000 2.428 87 H HA 0.091 4.647 4.556 -0.000 0.000 0.296 87 H C 2.129 177.362 175.328 -0.158 0.000 1.062 87 H CA 1.282 57.370 56.048 0.066 0.000 1.350 87 H CB -0.267 29.669 29.762 0.291 0.000 1.403 87 H HN 0.504 nan 8.280 nan 0.000 0.533 88 A N 0.284 122.991 122.820 -0.188 0.000 1.897 88 A HA -0.143 4.177 4.320 -0.001 0.000 0.215 88 A C 1.469 178.709 177.584 -0.575 0.000 1.181 88 A CA 1.523 53.172 52.037 -0.645 0.000 0.620 88 A CB -0.162 18.478 19.000 -0.599 0.000 0.821 88 A HN 0.438 nan 8.150 nan 0.000 0.443 89 H N -1.146 117.837 119.070 -0.145 0.000 2.582 89 H HA 0.226 4.782 4.556 -0.001 0.000 0.269 89 H C 1.456 176.720 175.328 -0.106 0.000 0.962 89 H CA 1.114 57.093 56.048 -0.115 0.000 1.230 89 H CB 0.288 30.010 29.762 -0.066 0.000 1.445 89 H HN 0.526 nan 8.280 nan 0.000 0.528 90 K N -0.101 120.288 120.400 -0.018 0.000 2.354 90 K HA 0.217 4.536 4.320 -0.001 0.000 0.210 90 K C 2.088 178.635 176.600 -0.089 0.000 1.184 90 K CA -0.008 56.250 56.287 -0.048 0.000 0.880 90 K CB 0.495 32.968 32.500 -0.046 0.000 1.328 90 K HN -0.063 nan 8.250 nan 0.000 0.466 91 L N 1.045 122.190 121.223 -0.130 0.000 2.027 91 L HA -0.043 4.297 4.340 -0.001 0.000 0.206 91 L C 0.292 177.130 176.870 -0.053 0.000 1.074 91 L CA 0.827 55.589 54.840 -0.129 0.000 0.745 91 L CB -0.409 41.510 42.059 -0.233 0.000 0.898 91 L HN 0.194 nan 8.230 nan 0.000 0.433 92 R N -0.685 119.762 120.500 -0.089 0.000 3.333 92 R HA -0.132 4.207 4.340 -0.001 0.000 0.256 92 R C -0.806 175.563 176.300 0.116 0.000 1.010 92 R CA -0.002 56.038 56.100 -0.100 0.000 0.680 92 R CB -2.192 28.058 30.300 -0.083 0.000 1.102 92 R HN 0.055 nan 8.270 nan 0.000 0.440 93 V N 1.041 121.052 119.914 0.162 0.000 2.508 93 V HA 0.019 4.138 4.120 -0.001 0.000 0.281 93 V C 1.184 177.445 176.094 0.278 0.000 1.041 93 V CA -0.301 61.967 62.300 -0.052 0.000 1.016 93 V CB 1.238 32.854 31.823 -0.344 0.000 0.984 93 V HN 0.293 nan 8.190 nan 0.000 0.478 94 D N 6.344 126.889 120.400 0.243 0.000 2.488 94 D HA 0.021 4.660 4.640 -0.001 0.000 0.238 94 D C -1.580 174.859 176.300 0.232 0.000 1.138 94 D CA -1.087 53.079 54.000 0.277 0.000 0.873 94 D CB 1.842 42.788 40.800 0.244 0.000 1.183 94 D HN 0.265 nan 8.370 nan 0.000 0.458 95 P HA -0.171 nan 4.420 nan 0.000 0.217 95 P C 1.485 178.879 177.300 0.156 0.000 1.148 95 P CA 0.402 63.565 63.100 0.105 0.000 0.828 95 P CB 0.237 31.866 31.700 -0.117 0.000 0.783 96 V N 0.098 120.064 119.914 0.088 0.000 2.490 96 V HA -0.236 3.883 4.120 -0.001 0.000 0.250 96 V C 1.824 177.926 176.094 0.014 0.000 1.061 96 V CA 1.892 64.216 62.300 0.039 0.000 1.064 96 V CB -1.018 30.817 31.823 0.021 0.000 0.670 96 V HN 0.164 nan 8.190 nan 0.000 0.461 97 N N -0.298 118.404 118.700 0.002 0.000 2.289 97 N HA -0.145 4.595 4.740 -0.001 0.000 0.184 97 N C 1.654 177.050 175.510 -0.190 0.000 1.016 97 N CA 1.664 54.642 53.050 -0.119 0.000 0.872 97 N CB -0.321 38.039 38.487 -0.212 0.000 0.973 97 N HN 0.556 nan 8.380 nan 0.000 0.433 98 F N 1.755 121.641 119.950 -0.106 0.000 2.234 98 F HA -0.034 4.492 4.527 -0.001 0.000 0.299 98 F C 2.341 178.083 175.800 -0.098 0.000 1.087 98 F CA 0.906 58.839 58.000 -0.112 0.000 1.340 98 F CB -0.038 38.868 39.000 -0.156 0.000 1.031 98 F HN -0.079 nan 8.300 nan 0.000 0.500 99 K N 0.263 120.700 120.400 0.061 0.000 2.097 99 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 99 K C 1.956 178.521 176.600 -0.059 0.000 1.050 99 K CA 1.051 57.335 56.287 -0.005 0.000 0.938 99 K CB -0.276 32.199 32.500 -0.042 0.000 0.718 99 K HN 0.291 nan 8.250 nan 0.000 0.442 100 L N 0.801 121.929 121.223 -0.159 0.000 2.027 100 L HA -0.140 4.199 4.340 -0.001 0.000 0.206 100 L C 2.426 179.258 176.870 -0.063 0.000 1.074 100 L CA 0.892 55.550 54.840 -0.303 0.000 0.745 100 L CB -0.428 41.347 42.059 -0.473 0.000 0.898 100 L HN 0.222 nan 8.230 nan 0.000 0.433 101 L N -0.623 120.572 121.223 -0.047 0.000 2.093 101 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 101 L C 2.689 179.580 176.870 0.035 0.000 1.085 101 L CA 1.251 56.083 54.840 -0.014 0.000 0.755 101 L CB -0.071 41.950 42.059 -0.062 0.000 0.904 101 L HN 0.266 nan 8.230 nan 0.000 0.435 102 S N -1.266 114.465 115.700 0.051 0.000 2.370 102 S HA -0.270 4.199 4.470 -0.001 0.000 0.226 102 S C 1.833 176.508 174.600 0.124 0.000 1.033 102 S CA 1.308 59.557 58.200 0.082 0.000 1.011 102 S CB -0.539 62.705 63.200 0.073 0.000 0.852 102 S HN 0.597 nan 8.310 nan 0.000 0.457 103 H N 0.110 119.207 119.070 0.045 0.000 2.321 103 H HA -0.105 4.450 4.556 -0.001 0.000 0.300 103 H C 2.010 177.392 175.328 0.091 0.000 1.087 103 H CA 1.747 57.843 56.048 0.080 0.000 1.319 103 H CB -0.303 29.507 29.762 0.080 0.000 1.379 103 H HN 0.403 nan 8.280 nan 0.000 0.501 104 C N 0.695 119.997 119.300 0.004 0.000 2.432 104 C HA -0.086 4.373 4.460 -0.001 0.000 0.280 104 C C 2.855 177.801 174.990 -0.074 0.000 1.353 104 C CA 0.135 59.114 59.018 -0.065 0.000 1.766 104 C CB -1.020 26.747 27.740 0.046 0.000 1.924 104 C HN 0.481 nan 8.230 nan 0.000 0.509 105 L N 0.002 121.220 121.223 -0.007 0.000 2.109 105 L HA 0.017 4.357 4.340 -0.001 0.000 0.207 105 L C 2.224 179.102 176.870 0.014 0.000 1.086 105 L CA 1.501 56.365 54.840 0.041 0.000 0.760 105 L CB -1.108 41.018 42.059 0.112 0.000 0.910 105 L HN 0.175 nan 8.230 nan 0.000 0.437 106 L N -1.420 119.803 121.223 0.000 0.000 2.046 106 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 106 L C 2.428 179.155 176.870 -0.238 0.000 1.077 106 L CA 1.389 56.221 54.840 -0.014 0.000 0.747 106 L CB -0.539 41.571 42.059 0.086 0.000 0.896 106 L HN 0.038 nan 8.230 nan 0.000 0.432 107 V N -1.215 118.522 119.914 -0.295 0.000 2.427 107 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 107 V C 2.399 178.297 176.094 -0.326 0.000 1.051 107 V CA 2.082 64.174 62.300 -0.347 0.000 1.048 107 V CB -0.895 30.724 31.823 -0.340 0.000 0.666 107 V HN 0.498 nan 8.190 nan 0.000 0.456 108 T N 0.448 114.861 114.554 -0.235 0.000 2.708 108 T HA -0.134 4.216 4.350 -0.001 0.000 0.266 108 T C 1.883 176.415 174.700 -0.280 0.000 1.037 108 T CA 1.290 63.271 62.100 -0.199 0.000 1.146 108 T CB -0.297 68.504 68.868 -0.111 0.000 0.865 108 T HN 0.147 nan 8.240 nan 0.000 0.435 109 L N 1.290 122.348 121.223 -0.275 0.000 2.046 109 L HA 0.053 4.392 4.340 -0.001 0.000 0.208 109 L C 2.831 179.396 176.870 -0.508 0.000 1.077 109 L CA 1.485 56.157 54.840 -0.280 0.000 0.747 109 L CB -1.574 40.451 42.059 -0.058 0.000 0.896 109 L HN 0.250 nan 8.230 nan 0.000 0.432 110 A N -0.619 121.664 122.820 -0.897 0.000 1.908 110 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 110 A C 2.430 179.668 177.584 -0.577 0.000 1.181 110 A CA 1.836 53.159 52.037 -1.190 0.000 0.627 110 A CB -0.843 17.421 19.000 -1.227 0.000 0.818 110 A HN 0.388 nan 8.150 nan 0.000 0.445 111 A N -2.154 120.376 122.820 -0.484 0.000 2.121 111 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 111 A C 1.865 179.113 177.584 -0.559 0.000 1.154 111 A CA 1.424 53.185 52.037 -0.461 0.000 0.679 111 A CB -0.580 18.136 19.000 -0.473 0.000 0.795 111 A HN 0.684 nan 8.150 nan 0.000 0.458 112 H N -1.843 116.992 119.070 -0.392 0.000 2.874 112 H HA 0.328 4.883 4.556 -0.001 0.000 0.264 112 H C -0.230 174.967 175.328 -0.219 0.000 1.007 112 H CA 0.183 56.014 56.048 -0.361 0.000 1.207 112 H CB 0.497 29.832 29.762 -0.711 0.000 1.487 112 H HN 0.311 nan 8.280 nan 0.000 0.505 113 L N 3.388 124.553 121.223 -0.096 0.000 2.679 113 L HA 0.207 4.546 4.340 -0.001 0.000 0.238 113 L C -1.533 175.345 176.870 0.013 0.000 1.330 113 L CA -1.311 53.524 54.840 -0.008 0.000 0.935 113 L CB 1.352 43.444 42.059 0.054 0.000 1.243 113 L HN -0.059 nan 8.230 nan 0.000 0.484 114 P HA -0.224 nan 4.420 nan 0.000 0.215 114 P C 1.357 178.689 177.300 0.054 0.000 1.153 114 P CA 1.544 64.650 63.100 0.009 0.000 0.853 114 P CB 0.539 32.227 31.700 -0.021 0.000 0.788 115 A N 0.003 122.850 122.820 0.046 0.000 1.970 115 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 115 A C 1.992 179.618 177.584 0.069 0.000 1.170 115 A CA 1.349 53.415 52.037 0.049 0.000 0.645 115 A CB -0.832 18.187 19.000 0.032 0.000 0.816 115 A HN 0.130 nan 8.150 nan 0.000 0.447 116 E N -1.434 118.822 120.200 0.093 0.000 2.385 116 E HA 0.125 4.474 4.350 -0.001 0.000 0.194 116 E C 0.110 176.803 176.600 0.154 0.000 1.013 116 E CA -0.044 56.420 56.400 0.106 0.000 0.866 116 E CB -0.106 29.657 29.700 0.104 0.000 0.832 116 E HN 0.497 nan 8.360 nan 0.000 0.500 117 F N 2.808 122.766 119.950 0.013 0.000 2.659 117 F HA 0.097 4.624 4.527 -0.001 0.000 0.360 117 F C 0.396 176.221 175.800 0.042 0.000 1.218 117 F CA -0.411 57.600 58.000 0.019 0.000 1.317 117 F CB -0.615 38.372 39.000 -0.021 0.000 1.697 117 F HN -0.182 nan 8.300 nan 0.000 0.637 118 T N 0.556 115.062 114.554 -0.080 0.000 2.847 118 T HA 0.297 4.646 4.350 -0.001 0.000 0.279 118 T C -1.573 173.028 174.700 -0.164 0.000 0.984 118 T CA -1.701 60.356 62.100 -0.072 0.000 0.988 118 T CB 1.310 70.156 68.868 -0.036 0.000 1.040 118 T HN 0.063 nan 8.240 nan 0.000 0.528 119 P HA -0.057 nan 4.420 nan 0.000 0.216 119 P C 1.680 178.901 177.300 -0.132 0.000 1.153 119 P CA 1.620 64.656 63.100 -0.107 0.000 0.858 119 P CB -0.332 31.328 31.700 -0.067 0.000 0.789 120 A N -0.834 121.929 122.820 -0.096 0.000 1.898 120 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 120 A C 2.329 179.865 177.584 -0.080 0.000 1.181 120 A CA 1.696 53.686 52.037 -0.077 0.000 0.620 120 A CB -1.620 17.350 19.000 -0.050 0.000 0.819 120 A HN 0.035 nan 8.150 nan 0.000 0.442 121 V N -0.513 119.340 119.914 -0.102 0.000 2.427 121 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 121 V C 2.393 178.411 176.094 -0.127 0.000 1.051 121 V CA 2.183 64.428 62.300 -0.091 0.000 1.048 121 V CB -1.032 30.749 31.823 -0.071 0.000 0.666 121 V HN 0.865 nan 8.190 nan 0.000 0.456 122 H N 0.289 119.063 119.070 -0.494 0.000 2.319 122 H HA -0.200 4.355 4.556 -0.001 0.000 0.299 122 H C 2.240 177.468 175.328 -0.166 0.000 1.092 122 H CA 1.520 57.219 56.048 -0.583 0.000 1.302 122 H CB 0.100 29.386 29.762 -0.793 0.000 1.373 122 H HN 0.420 nan 8.280 nan 0.000 0.497 123 A N 0.060 122.846 122.820 -0.057 0.000 1.902 123 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 123 A C 2.597 180.198 177.584 0.028 0.000 1.181 123 A CA 1.685 53.690 52.037 -0.054 0.000 0.623 123 A CB -0.744 18.198 19.000 -0.096 0.000 0.818 123 A HN 0.490 nan 8.150 nan 0.000 0.443 124 S N -0.211 115.503 115.700 0.024 0.000 2.368 124 S HA -0.068 4.402 4.470 -0.001 0.000 0.225 124 S C 1.823 176.495 174.600 0.119 0.000 1.030 124 S CA 1.385 59.615 58.200 0.050 0.000 0.999 124 S CB -0.412 62.798 63.200 0.016 0.000 0.844 124 S HN 0.495 nan 8.310 nan 0.000 0.459 125 L N 0.968 122.280 121.223 0.148 0.000 2.056 125 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 125 L C 2.340 179.379 176.870 0.280 0.000 1.078 125 L CA 1.276 56.266 54.840 0.249 0.000 0.749 125 L CB -0.485 41.745 42.059 0.285 0.000 0.901 125 L HN 0.236 nan 8.230 nan 0.000 0.433 126 D N 0.139 120.681 120.400 0.237 0.000 2.144 126 D HA -0.179 4.460 4.640 -0.001 0.000 0.199 126 D C 2.168 178.547 176.300 0.132 0.000 0.984 126 D CA 1.279 55.399 54.000 0.200 0.000 0.834 126 D CB 0.196 41.120 40.800 0.207 0.000 0.955 126 D HN 0.105 nan 8.370 nan 0.000 0.465 127 K N -0.852 119.620 120.400 0.120 0.000 2.057 127 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 127 K C 2.033 178.697 176.600 0.106 0.000 1.050 127 K CA 0.790 57.127 56.287 0.084 0.000 0.935 127 K CB -0.305 32.237 32.500 0.070 0.000 0.715 127 K HN 0.184 nan 8.250 nan 0.000 0.439 128 F N 2.028 121.978 119.950 -0.000 0.000 2.102 128 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 128 F C 1.690 177.471 175.800 -0.032 0.000 1.105 128 F CA 1.364 59.349 58.000 -0.025 0.000 1.239 128 F CB -0.294 38.688 39.000 -0.031 0.000 0.991 128 F HN -0.119 nan 8.300 nan 0.000 0.474 129 L N 0.018 121.178 121.223 -0.105 0.000 2.131 129 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 129 L C 2.775 179.537 176.870 -0.181 0.000 1.092 129 L CA 1.075 55.786 54.840 -0.214 0.000 0.759 129 L CB -1.210 40.852 42.059 0.004 0.000 0.903 129 L HN 0.289 nan 8.230 nan 0.000 0.435 130 A N -0.783 121.979 122.820 -0.097 0.000 1.930 130 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 130 A C 2.509 180.002 177.584 -0.153 0.000 1.175 130 A CA 1.833 53.813 52.037 -0.094 0.000 0.627 130 A CB -0.416 18.558 19.000 -0.044 0.000 0.815 130 A HN 0.350 nan 8.150 nan 0.000 0.443 131 S N -0.436 115.162 115.700 -0.170 0.000 2.368 131 S HA -0.106 4.363 4.470 -0.001 0.000 0.224 131 S C 1.897 176.342 174.600 -0.257 0.000 1.029 131 S CA 1.336 59.429 58.200 -0.178 0.000 0.988 131 S CB -0.395 62.734 63.200 -0.119 0.000 0.838 131 S HN 0.332 nan 8.310 nan 0.000 0.462 132 V N 1.814 121.493 119.914 -0.391 0.000 2.343 132 V HA -0.160 3.959 4.120 -0.001 0.000 0.247 132 V C 2.403 178.303 176.094 -0.322 0.000 1.051 132 V CA 1.886 63.949 62.300 -0.396 0.000 1.036 132 V CB -0.881 30.606 31.823 -0.559 0.000 0.654 132 V HN 0.427 nan 8.190 nan 0.000 0.451 133 S N -0.484 115.035 115.700 -0.302 0.000 2.382 133 S HA -0.200 4.270 4.470 -0.001 0.000 0.228 133 S C 2.056 176.358 174.600 -0.497 0.000 1.027 133 S CA 1.906 59.872 58.200 -0.390 0.000 0.991 133 S CB -0.384 62.682 63.200 -0.222 0.000 0.823 133 S HN 0.683 nan 8.310 nan 0.000 0.469 134 T N 1.926 116.278 114.554 -0.336 0.000 2.777 134 T HA -0.019 4.330 4.350 -0.001 0.000 0.266 134 T C 1.947 176.476 174.700 -0.285 0.000 1.040 134 T CA 1.039 62.962 62.100 -0.295 0.000 1.141 134 T CB -0.316 68.434 68.868 -0.197 0.000 0.868 134 T HN 0.188 nan 8.240 nan 0.000 0.444 135 V N 1.615 121.380 119.914 -0.249 0.000 2.358 135 V HA -0.068 4.051 4.120 -0.001 0.000 0.246 135 V C 2.417 178.377 176.094 -0.223 0.000 1.047 135 V CA 1.365 63.549 62.300 -0.194 0.000 1.035 135 V CB -0.616 31.114 31.823 -0.153 0.000 0.658 135 V HN 0.451 nan 8.190 nan 0.000 0.452 136 L N 0.661 121.689 121.223 -0.324 0.000 2.362 136 L HA -0.094 4.246 4.340 -0.001 0.000 0.219 136 L C 2.154 178.789 176.870 -0.392 0.000 1.134 136 L CA 1.787 56.418 54.840 -0.349 0.000 0.807 136 L CB -0.667 41.115 42.059 -0.462 0.000 0.927 136 L HN 0.599 nan 8.230 nan 0.000 0.447 137 T N -5.788 108.426 114.554 -0.567 0.000 3.085 137 T HA 0.042 4.391 4.350 -0.001 0.000 0.264 137 T C 1.647 176.148 174.700 -0.332 0.000 1.019 137 T CA 0.358 62.025 62.100 -0.722 0.000 0.910 137 T CB 0.187 68.386 68.868 -1.116 0.000 1.059 137 T HN 0.266 nan 8.240 nan 0.000 0.542 138 S N 1.784 117.370 115.700 -0.190 0.000 2.474 138 S HA 0.044 4.513 4.470 -0.001 0.000 0.235 138 S C 1.440 176.031 174.600 -0.015 0.000 0.997 138 S CA 0.228 58.367 58.200 -0.102 0.000 0.949 138 S CB -0.437 62.705 63.200 -0.096 0.000 0.766 138 S HN 0.577 nan 8.310 nan 0.000 0.517 139 K N -0.451 119.974 120.400 0.042 0.000 2.455 139 K HA 0.307 4.626 4.320 -0.001 0.000 0.206 139 K C 0.392 177.043 176.600 0.085 0.000 1.027 139 K CA -0.253 56.060 56.287 0.044 0.000 1.113 139 K CB 0.009 32.496 32.500 -0.020 0.000 0.850 139 K HN 0.386 nan 8.250 nan 0.000 0.503 140 Y N 2.029 122.273 120.300 -0.094 0.000 2.224 140 Y HA -0.232 4.318 4.550 -0.000 0.000 0.289 140 Y C 1.192 177.087 175.900 -0.009 0.000 1.146 140 Y CA 0.758 58.821 58.100 -0.061 0.000 1.182 140 Y CB 0.300 38.730 38.460 -0.050 0.000 0.983 140 Y HN 0.144 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.587 120.500 0.145 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.156 56.100 0.093 0.000 0.921 141 R CB 0.000 30.351 30.300 0.086 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535