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 2f4a_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 1 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 2 V N 4.401 124.307 119.914 -0.013 0.000 2.328 2 V HA 0.413 4.362 4.120 -0.285 0.000 0.278 2 V C -0.274 175.844 176.094 0.039 0.000 1.021 2 V CA -0.610 61.741 62.300 0.085 0.000 0.838 2 V CB 0.221 32.097 31.823 0.089 0.000 0.999 2 V HN 0.560 nan 8.190 nan 0.000 0.447 3 F N 2.559 122.534 119.950 0.043 0.000 2.450 3 F HA 0.524 4.900 4.527 -0.252 0.000 0.339 3 F C 1.365 177.093 175.800 -0.119 0.000 1.146 3 F CA 0.654 58.608 58.000 -0.078 0.000 1.267 3 F CB 0.749 39.624 39.000 -0.209 0.000 1.178 3 F HN 0.552 nan 8.300 nan 0.000 0.585 4 G N 1.881 110.697 108.800 0.027 0.000 2.476 4 G HA2 0.226 4.015 3.960 -0.285 0.000 0.269 4 G HA3 0.226 4.015 3.960 -0.285 0.000 0.269 4 G C 0.747 175.498 174.900 -0.248 0.000 1.195 4 G CA -0.587 44.492 45.100 -0.034 0.000 0.843 4 G HN 0.785 nan 8.290 nan 0.000 0.545 5 R N 0.407 120.781 120.500 -0.210 0.000 2.103 5 R HA -0.166 4.004 4.340 -0.285 0.000 0.234 5 R C 2.375 178.593 176.300 -0.136 0.000 1.132 5 R CA 2.391 58.346 56.100 -0.240 0.000 0.925 5 R CB -0.723 29.669 30.300 0.153 0.000 0.842 5 R HN 0.553 nan 8.270 nan 0.000 0.430 6 c N 0.693 119.276 118.600 -0.029 0.000 2.422 6 c HA -0.012 4.388 4.570 -0.285 0.000 0.279 6 c C 2.360 176.445 174.090 -0.009 0.000 1.305 6 c CA 0.621 56.948 56.329 -0.004 0.000 1.757 6 c CB -0.837 41.682 42.510 0.015 0.000 1.962 6 c HN 0.570 nan 8.230 nan 0.000 0.499 7 E N 0.903 121.104 120.200 0.002 0.000 2.077 7 E HA -0.171 4.008 4.350 -0.285 0.000 0.193 7 E C 1.923 178.582 176.600 0.098 0.000 0.989 7 E CA 0.759 57.206 56.400 0.078 0.000 0.800 7 E CB -0.470 29.300 29.700 0.117 0.000 0.746 7 E HN 0.519 nan 8.360 nan 0.000 0.452 8 L N 0.354 121.553 121.223 -0.041 0.000 2.056 8 L HA -0.016 4.154 4.340 -0.285 0.000 0.207 8 L C 2.055 178.783 176.870 -0.236 0.000 1.078 8 L CA 1.952 56.576 54.840 -0.360 0.000 0.749 8 L CB -0.859 40.799 42.059 -0.669 0.000 0.901 8 L HN 0.112 nan 8.230 nan 0.000 0.433 9 A N -0.331 122.407 122.820 -0.137 0.000 1.908 9 A HA -0.187 3.962 4.320 -0.285 0.000 0.218 9 A C 2.447 180.014 177.584 -0.028 0.000 1.181 9 A CA 2.094 54.102 52.037 -0.048 0.000 0.627 9 A CB -1.228 17.781 19.000 0.015 0.000 0.818 9 A HN 0.590 nan 8.150 nan 0.000 0.445 10 A N -0.355 122.458 122.820 -0.012 0.000 1.898 10 A HA 0.209 4.358 4.320 -0.285 0.000 0.216 10 A C 2.517 180.109 177.584 0.013 0.000 1.181 10 A CA 2.003 54.045 52.037 0.009 0.000 0.620 10 A CB -1.015 17.998 19.000 0.023 0.000 0.819 10 A HN 1.074 nan 8.150 nan 0.000 0.442 11 A N -0.443 122.386 122.820 0.016 0.000 1.902 11 A HA -0.136 4.014 4.320 -0.285 0.000 0.217 11 A C 2.259 179.880 177.584 0.062 0.000 1.181 11 A CA 1.843 53.917 52.037 0.062 0.000 0.623 11 A CB -0.562 18.463 19.000 0.041 0.000 0.818 11 A HN 0.530 nan 8.150 nan 0.000 0.443 12 M N -0.981 118.567 119.600 -0.087 0.000 2.159 12 M HA -0.150 4.159 4.480 -0.285 0.000 0.263 12 M C 2.253 178.510 176.300 -0.072 0.000 1.063 12 M CA 1.985 57.204 55.300 -0.135 0.000 1.110 12 M CB -0.275 32.208 32.600 -0.195 0.000 1.374 12 M HN 0.473 nan 8.290 nan 0.000 0.411 13 K N 0.531 120.911 120.400 -0.034 0.000 2.097 13 K HA -0.107 4.042 4.320 -0.285 0.000 0.205 13 K C 1.918 178.500 176.600 -0.029 0.000 1.050 13 K CA 1.161 57.434 56.287 -0.023 0.000 0.938 13 K CB 0.091 32.591 32.500 0.000 0.000 0.718 13 K HN 0.245 nan 8.250 nan 0.000 0.442 14 R N -0.789 119.698 120.500 -0.022 0.000 2.189 14 R HA -0.080 4.089 4.340 -0.285 0.000 0.223 14 R C 0.989 177.175 176.300 -0.191 0.000 1.092 14 R CA 1.050 57.096 56.100 -0.091 0.000 0.989 14 R CB -0.132 30.109 30.300 -0.100 0.000 0.876 14 R HN 0.357 nan 8.270 nan 0.000 0.457 15 H N -1.104 117.892 119.070 -0.123 0.000 2.517 15 H HA 0.197 4.595 4.556 -0.265 0.000 0.282 15 H C 0.864 176.077 175.328 -0.192 0.000 1.023 15 H CA 0.534 56.488 56.048 -0.156 0.000 1.169 15 H CB 0.896 30.539 29.762 -0.197 0.000 1.454 15 H HN 0.375 nan 8.280 nan 0.000 0.556 16 G N 0.757 109.512 108.800 -0.075 0.000 2.160 16 G HA2 -0.286 3.504 3.960 -0.285 0.000 0.244 16 G HA3 -0.286 3.504 3.960 -0.285 0.000 0.244 16 G C 0.905 175.725 174.900 -0.133 0.000 1.022 16 G CA 0.417 45.469 45.100 -0.079 0.000 0.741 16 G HN 0.458 nan 8.290 nan 0.000 0.508 17 L N -0.323 120.749 121.223 -0.252 0.000 2.492 17 L HA 0.137 4.306 4.340 -0.285 0.000 0.223 17 L C 1.295 178.102 176.870 -0.106 0.000 1.132 17 L CA 0.380 54.946 54.840 -0.457 0.000 0.850 17 L CB -0.008 41.476 42.059 -0.958 0.000 0.966 17 L HN 0.274 nan 8.230 nan 0.000 0.454 18 D N 0.664 121.075 120.400 0.018 0.000 2.371 18 D HA -0.026 4.444 4.640 -0.285 0.000 0.256 18 D C 0.724 177.133 176.300 0.182 0.000 1.193 18 D CA 0.366 54.451 54.000 0.141 0.000 0.881 18 D CB 0.365 41.223 40.800 0.097 0.000 1.143 18 D HN -0.015 nan 8.370 nan 0.000 0.473 19 N N 2.449 121.306 118.700 0.260 0.000 2.850 19 N HA -0.290 4.279 4.740 -0.285 0.000 0.249 19 N C -1.124 174.520 175.510 0.223 0.000 1.060 19 N CA 0.329 53.501 53.050 0.203 0.000 0.825 19 N CB -2.002 36.552 38.487 0.111 0.000 1.132 19 N HN 0.507 nan 8.380 nan 0.000 0.564 20 Y N 2.264 122.698 120.300 0.223 0.000 2.605 20 Y HA 0.190 4.575 4.550 -0.276 0.000 0.336 20 Y C 0.930 177.021 175.900 0.317 0.000 1.111 20 Y CA 0.253 58.471 58.100 0.198 0.000 1.422 20 Y CB 0.334 38.842 38.460 0.080 0.000 1.193 20 Y HN 0.127 nan 8.280 nan 0.000 0.526 21 R N 4.035 124.292 120.500 -0.406 0.000 3.641 21 R HA -0.203 3.966 4.340 -0.285 0.000 0.286 21 R C 0.989 177.203 176.300 -0.143 0.000 1.153 21 R CA 0.950 56.897 56.100 -0.255 0.000 0.775 21 R CB -2.263 27.941 30.300 -0.160 0.000 1.215 21 R HN 1.475 nan 8.270 nan 0.000 0.474 22 G N -1.589 107.147 108.800 -0.106 0.000 2.143 22 G HA2 -0.372 3.417 3.960 -0.285 0.000 0.249 22 G HA3 -0.372 3.417 3.960 -0.285 0.000 0.249 22 G C -0.298 174.451 174.900 -0.252 0.000 0.981 22 G CA 0.469 45.457 45.100 -0.187 0.000 0.665 22 G HN 0.364 nan 8.290 nan 0.000 0.528 23 Y N 2.241 122.610 120.300 0.116 0.000 2.385 23 Y HA 0.536 4.935 4.550 -0.252 0.000 0.341 23 Y C 1.200 177.226 175.900 0.211 0.000 0.965 23 Y CA -0.394 57.756 58.100 0.082 0.000 1.180 23 Y CB 1.172 39.563 38.460 -0.115 0.000 1.139 23 Y HN 0.369 nan 8.280 nan 0.000 0.502 24 S N 2.340 118.201 115.700 0.268 0.000 2.576 24 S HA -0.006 4.293 4.470 -0.285 0.000 0.272 24 S C 1.218 176.030 174.600 0.353 0.000 1.352 24 S CA -0.758 57.600 58.200 0.263 0.000 1.021 24 S CB 0.764 64.075 63.200 0.184 0.000 0.887 24 S HN 0.758 nan 8.310 nan 0.000 0.542 25 L N 2.562 123.985 121.223 0.332 0.000 2.089 25 L HA -0.009 4.160 4.340 -0.285 0.000 0.213 25 L C 2.375 179.438 176.870 0.321 0.000 1.079 25 L CA 2.497 57.552 54.840 0.358 0.000 0.758 25 L CB -1.514 40.663 42.059 0.198 0.000 0.891 25 L HN 0.999 nan 8.230 nan 0.000 0.433 26 G N -1.167 107.784 108.800 0.252 0.000 2.432 26 G HA2 -0.283 3.507 3.960 -0.285 0.000 0.219 26 G HA3 -0.283 3.507 3.960 -0.285 0.000 0.219 26 G C 1.489 176.497 174.900 0.180 0.000 1.135 26 G CA 0.692 45.944 45.100 0.253 0.000 0.767 26 G HN 0.476 nan 8.290 nan 0.000 0.550 27 N N 0.225 119.005 118.700 0.132 0.000 2.120 27 N HA -0.114 4.455 4.740 -0.285 0.000 0.188 27 N C 1.952 177.346 175.510 -0.193 0.000 1.024 27 N CA 1.202 54.268 53.050 0.027 0.000 0.852 27 N CB -0.257 38.168 38.487 -0.104 0.000 1.003 27 N HN 0.591 nan 8.380 nan 0.000 0.424 28 W N 1.050 122.304 121.300 -0.077 0.000 2.409 28 W HA -0.006 4.389 4.660 -0.441 0.000 0.299 28 W C 2.356 178.749 176.519 -0.209 0.000 1.203 28 W CA -0.008 57.202 57.345 -0.225 0.000 1.298 28 W CB -0.784 28.546 29.460 -0.217 0.000 1.127 28 W HN -0.203 nan 8.180 nan 0.000 0.528 29 V N -0.157 119.808 119.914 0.086 0.000 2.295 29 V HA -0.356 3.593 4.120 -0.285 0.000 0.246 29 V C 2.227 178.192 176.094 -0.215 0.000 1.049 29 V CA 1.792 64.106 62.300 0.022 0.000 1.024 29 V CB -1.411 30.484 31.823 0.120 0.000 0.648 29 V HN 0.433 nan 8.190 nan 0.000 0.447 30 c N 0.500 118.805 118.600 -0.493 0.000 2.413 30 c HA -0.157 4.242 4.570 -0.285 0.000 0.276 30 c C 3.095 176.932 174.090 -0.420 0.000 1.248 30 c CA 1.032 56.803 56.329 -0.928 0.000 1.742 30 c CB -1.253 40.866 42.510 -0.652 0.000 2.017 30 c HN 0.592 nan 8.230 nan 0.000 0.481 31 A N 0.170 122.871 122.820 -0.198 0.000 1.902 31 A HA 0.119 4.268 4.320 -0.285 0.000 0.217 31 A C 2.469 179.928 177.584 -0.208 0.000 1.181 31 A CA 2.191 54.139 52.037 -0.149 0.000 0.623 31 A CB -1.134 17.662 19.000 -0.340 0.000 0.818 31 A HN 0.851 nan 8.150 nan 0.000 0.443 32 A N 0.121 122.816 122.820 -0.208 0.000 1.933 32 A HA -0.145 4.004 4.320 -0.285 0.000 0.218 32 A C 2.050 179.453 177.584 -0.301 0.000 1.175 32 A CA 2.352 54.311 52.037 -0.131 0.000 0.628 32 A CB -0.416 18.612 19.000 0.046 0.000 0.814 32 A HN 0.516 nan 8.150 nan 0.000 0.444 33 K N -0.646 119.385 120.400 -0.614 0.000 2.032 33 K HA -0.118 4.031 4.320 -0.285 0.000 0.209 33 K C 1.249 177.313 176.600 -0.892 0.000 1.048 33 K CA 2.000 57.516 56.287 -1.285 0.000 0.927 33 K CB -0.604 30.953 32.500 -1.571 0.000 0.712 33 K HN 0.357 nan 8.250 nan 0.000 0.441 34 F N 0.938 120.660 119.950 -0.380 0.000 2.569 34 F HA 0.170 4.518 4.527 -0.298 0.000 0.295 34 F C 2.098 177.816 175.800 -0.136 0.000 1.115 34 F CA 0.404 58.272 58.000 -0.219 0.000 1.450 34 F CB 0.062 38.959 39.000 -0.172 0.000 1.107 34 F HN 0.058 nan 8.300 nan 0.000 0.563 35 E N -0.096 120.113 120.200 0.014 0.000 2.046 35 E HA -0.097 4.082 4.350 -0.285 0.000 0.190 35 E C 1.975 178.579 176.600 0.007 0.000 0.982 35 E CA 1.738 58.163 56.400 0.042 0.000 0.800 35 E CB -0.315 29.414 29.700 0.047 0.000 0.756 35 E HN 0.373 nan 8.360 nan 0.000 0.449 36 S N -0.810 114.856 115.700 -0.056 0.000 2.787 36 S HA 0.112 4.411 4.470 -0.285 0.000 0.255 36 S C 0.394 174.945 174.600 -0.082 0.000 1.051 36 S CA 0.075 58.256 58.200 -0.033 0.000 1.124 36 S CB 0.239 63.450 63.200 0.018 0.000 1.104 36 S HN 0.062 nan 8.310 nan 0.000 0.623 37 N N 1.232 119.792 118.700 -0.235 0.000 2.735 37 N HA -0.218 4.351 4.740 -0.285 0.000 0.248 37 N C -0.499 174.908 175.510 -0.171 0.000 1.083 37 N CA 0.863 53.717 53.050 -0.327 0.000 0.703 37 N CB -2.357 36.041 38.487 -0.149 0.000 1.005 37 N HN 0.557 nan 8.380 nan 0.000 0.550 38 F N -3.552 116.380 119.950 -0.030 0.000 3.034 38 F HA -0.279 4.060 4.527 -0.314 0.000 0.286 38 F C 0.856 176.721 175.800 0.109 0.000 0.804 38 F CA 0.663 58.680 58.000 0.029 0.000 1.161 38 F CB -2.051 36.997 39.000 0.079 0.000 1.317 38 F HN 0.369 nan 8.300 nan 0.000 0.453 39 N N 0.938 119.759 118.700 0.202 0.000 2.414 39 N HA 0.233 4.802 4.740 -0.285 0.000 0.256 39 N C 1.237 176.840 175.510 0.154 0.000 1.029 39 N CA 0.691 53.839 53.050 0.163 0.000 0.948 39 N CB 1.159 39.702 38.487 0.094 0.000 1.102 39 N HN 0.239 nan 8.380 nan 0.000 0.496 40 T N 0.455 115.118 114.554 0.181 0.000 3.035 40 T HA -0.056 4.123 4.350 -0.285 0.000 0.268 40 T C 0.879 175.652 174.700 0.121 0.000 1.109 40 T CA 1.030 63.226 62.100 0.161 0.000 1.119 40 T CB 0.039 69.022 68.868 0.192 0.000 0.900 40 T HN 0.496 nan 8.240 nan 0.000 0.503 41 Q N 0.655 120.517 119.800 0.103 0.000 2.247 41 Q HA 0.462 4.631 4.340 -0.285 0.000 0.204 41 Q C 0.764 176.815 176.000 0.086 0.000 0.872 41 Q CA -0.120 55.739 55.803 0.093 0.000 0.951 41 Q CB 0.469 29.251 28.738 0.072 0.000 1.099 41 Q HN 0.698 nan 8.270 nan 0.000 0.501 42 A N 2.100 124.968 122.820 0.080 0.000 2.531 42 A HA 0.269 4.418 4.320 -0.285 0.000 0.236 42 A C 0.490 178.098 177.584 0.040 0.000 1.062 42 A CA 0.506 52.575 52.037 0.053 0.000 0.760 42 A CB 0.089 19.118 19.000 0.047 0.000 0.995 42 A HN 0.240 nan 8.150 nan 0.000 0.501 43 T N -0.291 114.260 114.554 -0.005 0.000 2.933 43 T HA 0.579 4.759 4.350 -0.285 0.000 0.305 43 T C -0.968 173.676 174.700 -0.093 0.000 1.092 43 T CA -0.840 61.205 62.100 -0.091 0.000 1.008 43 T CB 1.430 70.238 68.868 -0.100 0.000 1.102 43 T HN 0.706 nan 8.240 nan 0.000 0.469 44 N N 1.229 119.844 118.700 -0.142 0.000 2.504 44 N HA 0.361 4.930 4.740 -0.285 0.000 0.280 44 N C -0.985 174.455 175.510 -0.116 0.000 1.052 44 N CA -0.689 52.308 53.050 -0.089 0.000 0.887 44 N CB 1.337 39.796 38.487 -0.047 0.000 1.323 44 N HN 0.558 nan 8.380 nan 0.000 0.509 45 R N 2.656 123.106 120.500 -0.083 0.000 2.196 45 R HA 0.348 4.518 4.340 -0.285 0.000 0.340 45 R C -0.417 175.861 176.300 -0.037 0.000 1.043 45 R CA -0.708 55.349 56.100 -0.071 0.000 0.883 45 R CB 0.370 30.640 30.300 -0.050 0.000 1.078 45 R HN 0.559 nan 8.270 nan 0.000 0.462 46 N N 0.839 119.522 118.700 -0.029 0.000 2.493 46 N HA 0.030 4.599 4.740 -0.285 0.000 0.275 46 N C 1.199 176.709 175.510 -0.001 0.000 1.186 46 N CA -0.097 52.946 53.050 -0.011 0.000 0.978 46 N CB 1.269 39.754 38.487 -0.003 0.000 1.184 46 N HN 0.496 nan 8.380 nan 0.000 0.487 47 T N -2.986 111.569 114.554 0.002 0.000 3.072 47 T HA -0.137 4.042 4.350 -0.285 0.000 0.266 47 T C 0.822 175.527 174.700 0.010 0.000 1.127 47 T CA 0.709 62.812 62.100 0.005 0.000 1.107 47 T CB -0.183 68.688 68.868 0.004 0.000 0.910 47 T HN 0.576 nan 8.240 nan 0.000 0.513 48 D N 0.924 121.332 120.400 0.013 0.000 2.336 48 D HA 0.203 4.672 4.640 -0.285 0.000 0.229 48 D C 1.651 177.966 176.300 0.024 0.000 1.061 48 D CA 0.590 54.602 54.000 0.019 0.000 0.875 48 D CB -0.643 40.171 40.800 0.023 0.000 0.904 48 D HN 0.569 nan 8.370 nan 0.000 0.525 49 G N 0.079 108.892 108.800 0.022 0.000 2.234 49 G HA2 -0.269 3.520 3.960 -0.285 0.000 0.235 49 G HA3 -0.269 3.520 3.960 -0.285 0.000 0.235 49 G C 0.408 175.332 174.900 0.041 0.000 0.997 49 G CA 0.346 45.463 45.100 0.028 0.000 0.623 49 G HN 0.837 nan 8.290 nan 0.000 0.514 50 S N -0.214 115.513 115.700 0.044 0.000 2.672 50 S HA 0.801 5.100 4.470 -0.285 0.000 0.276 50 S C -0.187 174.428 174.600 0.026 0.000 1.207 50 S CA 0.597 58.835 58.200 0.063 0.000 1.002 50 S CB 2.330 65.577 63.200 0.079 0.000 0.998 50 S HN 0.696 nan 8.310 nan 0.000 0.542 51 T N 1.675 116.243 114.554 0.023 0.000 2.893 51 T HA 0.458 4.637 4.350 -0.285 0.000 0.293 51 T C -1.669 172.897 174.700 -0.225 0.000 1.027 51 T CA -0.744 61.248 62.100 -0.180 0.000 0.988 51 T CB 1.388 70.033 68.868 -0.373 0.000 1.043 51 T HN 0.647 nan 8.240 nan 0.000 0.461 52 D N 1.829 122.074 120.400 -0.259 0.000 2.198 52 D HA 0.359 4.828 4.640 -0.285 0.000 0.245 52 D C -0.921 175.234 176.300 -0.243 0.000 1.079 52 D CA -0.021 53.913 54.000 -0.110 0.000 0.854 52 D CB 1.095 41.888 40.800 -0.012 0.000 1.148 52 D HN 0.419 nan 8.370 nan 0.000 0.456 53 Y N 0.512 120.871 120.300 0.099 0.000 2.376 53 Y HA 0.491 4.860 4.550 -0.302 0.000 0.340 53 Y C 1.141 177.091 175.900 0.084 0.000 0.965 53 Y CA -0.255 57.896 58.100 0.085 0.000 1.078 53 Y CB 2.046 40.557 38.460 0.085 0.000 1.193 53 Y HN 0.660 nan 8.280 nan 0.000 0.452 54 G N 2.065 110.993 108.800 0.212 0.000 2.725 54 G HA2 -0.298 3.491 3.960 -0.285 0.000 0.220 54 G HA3 -0.298 3.491 3.960 -0.285 0.000 0.220 54 G C 0.575 175.543 174.900 0.113 0.000 1.357 54 G CA -0.097 45.096 45.100 0.155 0.000 0.866 54 G HN 0.849 nan 8.290 nan 0.000 0.548 55 I N -0.300 120.320 120.570 0.084 0.000 2.454 55 I HA 0.042 4.041 4.170 -0.285 0.000 0.254 55 I C 1.989 178.119 176.117 0.023 0.000 1.156 55 I CA 1.518 62.851 61.300 0.054 0.000 1.433 55 I CB -0.132 37.881 38.000 0.022 0.000 1.082 55 I HN 0.379 nan 8.210 nan 0.000 0.432 56 L N 0.454 121.704 121.223 0.044 0.000 2.769 56 L HA 0.203 4.372 4.340 -0.285 0.000 0.240 56 L C 0.145 177.176 176.870 0.269 0.000 1.163 56 L CA -0.134 54.744 54.840 0.064 0.000 0.962 56 L CB 0.144 42.204 42.059 0.002 0.000 1.258 56 L HN 0.178 nan 8.230 nan 0.000 0.513 57 Q N 0.976 120.898 119.800 0.202 0.000 2.452 57 Q HA -0.180 3.990 4.340 -0.285 0.000 0.318 57 Q C -0.205 175.938 176.000 0.239 0.000 1.386 57 Q CA 0.908 56.830 55.803 0.198 0.000 0.872 57 Q CB -1.694 27.145 28.738 0.169 0.000 1.151 57 Q HN 0.499 nan 8.270 nan 0.000 0.417 58 I N 1.086 121.811 120.570 0.259 0.000 2.471 58 I HA 0.070 4.070 4.170 -0.285 0.000 0.286 58 I C 1.283 177.593 176.117 0.322 0.000 1.079 58 I CA 0.024 61.469 61.300 0.243 0.000 1.398 58 I CB 0.537 38.661 38.000 0.206 0.000 1.403 58 I HN 0.146 nan 8.210 nan 0.000 0.530 59 N N 3.940 122.852 118.700 0.352 0.000 2.514 59 N HA 0.024 4.593 4.740 -0.285 0.000 0.277 59 N C 0.911 176.650 175.510 0.383 0.000 1.126 59 N CA -0.116 53.130 53.050 0.328 0.000 0.978 59 N CB 1.303 39.931 38.487 0.236 0.000 1.106 59 N HN 0.702 nan 8.380 nan 0.000 0.461 60 S N 3.150 119.046 115.700 0.326 0.000 2.561 60 S HA -0.037 4.263 4.470 -0.285 0.000 0.225 60 S C 1.674 176.376 174.600 0.170 0.000 0.977 60 S CA 0.093 58.464 58.200 0.284 0.000 0.926 60 S CB 0.067 63.478 63.200 0.352 0.000 0.769 60 S HN 0.693 nan 8.310 nan 0.000 0.533 61 R N -0.320 120.282 120.500 0.171 0.000 2.073 61 R HA 0.009 4.179 4.340 -0.285 0.000 0.229 61 R C 1.377 177.697 176.300 0.034 0.000 1.120 61 R CA 1.483 57.660 56.100 0.128 0.000 0.967 61 R CB -0.161 30.271 30.300 0.220 0.000 0.862 61 R HN 0.534 nan 8.270 nan 0.000 0.436 62 W N -1.459 119.641 121.300 -0.334 0.000 2.640 62 W HA 0.189 4.680 4.660 -0.282 0.000 0.271 62 W C 1.236 177.312 176.519 -0.737 0.000 1.218 62 W CA -0.066 56.833 57.345 -0.743 0.000 1.382 62 W CB -0.263 28.402 29.460 -1.325 0.000 1.067 62 W HN 0.103 nan 8.180 nan 0.000 0.590 63 W N -1.136 120.294 121.300 0.217 0.000 2.871 63 W HA 0.236 4.766 4.660 -0.215 0.000 0.267 63 W C 0.574 177.140 176.519 0.079 0.000 1.180 63 W CA 0.118 57.547 57.345 0.140 0.000 1.463 63 W CB -0.196 29.338 29.460 0.124 0.000 0.966 63 W HN -0.348 nan 8.180 nan 0.000 0.605 64 c N -0.564 118.185 118.600 0.248 0.000 3.080 64 c HA 0.661 5.061 4.570 -0.285 0.000 0.307 64 c C -0.556 173.564 174.090 0.051 0.000 1.311 64 c CA -1.308 55.094 56.329 0.121 0.000 1.533 64 c CB 1.001 43.556 42.510 0.075 0.000 1.970 64 c HN 0.151 nan 8.230 nan 0.000 0.467 65 N N 1.022 119.723 118.700 0.001 0.000 2.422 65 N HA 0.422 4.991 4.740 -0.285 0.000 0.266 65 N C 0.050 175.538 175.510 -0.038 0.000 1.007 65 N CA -0.093 52.951 53.050 -0.010 0.000 0.941 65 N CB 0.935 39.413 38.487 -0.016 0.000 1.115 65 N HN 0.849 nan 8.380 nan 0.000 0.492 66 D N 2.205 122.602 120.400 -0.005 0.000 2.440 66 D HA 0.199 4.668 4.640 -0.285 0.000 0.216 66 D C 1.116 177.431 176.300 0.025 0.000 1.150 66 D CA 0.080 54.077 54.000 -0.006 0.000 0.832 66 D CB -0.401 40.442 40.800 0.072 0.000 0.992 66 D HN 0.679 nan 8.370 nan 0.000 0.502 67 G N 1.095 109.905 108.800 0.017 0.000 2.189 67 G HA2 -0.401 3.389 3.960 -0.285 0.000 0.267 67 G HA3 -0.401 3.389 3.960 -0.285 0.000 0.267 67 G C 1.200 176.116 174.900 0.027 0.000 0.975 67 G CA 0.479 45.588 45.100 0.015 0.000 0.644 67 G HN 0.475 nan 8.290 nan 0.000 0.537 68 R N -0.535 119.993 120.500 0.046 0.000 2.531 68 R HA 0.189 4.358 4.340 -0.285 0.000 0.316 68 R C -0.061 176.267 176.300 0.047 0.000 0.955 68 R CA 0.459 56.587 56.100 0.047 0.000 1.120 68 R CB 0.811 31.149 30.300 0.064 0.000 1.361 68 R HN 0.302 nan 8.270 nan 0.000 0.534 69 T N 3.295 117.878 114.554 0.049 0.000 2.767 69 T HA 0.325 4.505 4.350 -0.285 0.000 0.284 69 T C -2.465 172.247 174.700 0.019 0.000 0.973 69 T CA -1.541 60.587 62.100 0.046 0.000 0.996 69 T CB 1.844 70.754 68.868 0.070 0.000 0.927 69 T HN -0.104 nan 8.240 nan 0.000 0.456 70 P HA 0.295 nan 4.420 nan 0.000 0.271 70 P C 0.974 178.263 177.300 -0.018 0.000 1.218 70 P CA 0.201 63.299 63.100 -0.003 0.000 0.780 70 P CB 0.254 31.955 31.700 0.002 0.000 0.901 71 G N 1.340 110.114 108.800 -0.044 0.000 2.225 71 G HA2 -0.265 3.524 3.960 -0.285 0.000 0.267 71 G HA3 -0.265 3.524 3.960 -0.285 0.000 0.267 71 G C 0.392 175.211 174.900 -0.134 0.000 1.024 71 G CA 0.374 45.423 45.100 -0.085 0.000 0.784 71 G HN 0.855 nan 8.290 nan 0.000 0.507 72 S N -1.123 114.516 115.700 -0.102 0.000 2.549 72 S HA 0.405 4.705 4.470 -0.285 0.000 0.286 72 S C 1.535 176.018 174.600 -0.195 0.000 1.314 72 S CA 0.618 58.746 58.200 -0.119 0.000 1.062 72 S CB 0.784 63.952 63.200 -0.053 0.000 0.865 72 S HN 0.506 nan 8.310 nan 0.000 0.498 73 R N 2.347 122.678 120.500 -0.282 0.000 2.254 73 R HA 0.218 4.387 4.340 -0.285 0.000 0.193 73 R C 0.334 176.515 176.300 -0.199 0.000 0.929 73 R CA 0.246 56.152 56.100 -0.324 0.000 1.038 73 R CB -0.166 29.778 30.300 -0.594 0.000 1.009 73 R HN 0.803 nan 8.270 nan 0.000 0.512 74 N N 1.283 119.906 118.700 -0.127 0.000 2.705 74 N HA -0.187 4.382 4.740 -0.285 0.000 0.255 74 N C 0.109 175.621 175.510 0.003 0.000 1.008 74 N CA 0.303 53.336 53.050 -0.029 0.000 0.742 74 N CB -0.972 37.501 38.487 -0.023 0.000 0.906 74 N HN 0.287 nan 8.380 nan 0.000 0.541 75 L N -1.558 119.670 121.223 0.009 0.000 2.376 75 L HA -0.075 4.094 4.340 -0.285 0.000 0.219 75 L C 1.923 178.937 176.870 0.239 0.000 1.133 75 L CA 0.831 55.728 54.840 0.095 0.000 0.816 75 L CB -0.135 41.953 42.059 0.048 0.000 0.933 75 L HN 0.435 nan 8.230 nan 0.000 0.449 76 c N -0.325 118.451 118.600 0.294 0.000 2.626 76 c HA 0.128 4.527 4.570 -0.285 0.000 0.266 76 c C 1.350 175.509 174.090 0.114 0.000 1.317 76 c CA -0.422 56.034 56.329 0.211 0.000 1.716 76 c CB -1.550 41.090 42.510 0.217 0.000 1.819 76 c HN 0.720 nan 8.230 nan 0.000 0.578 77 N N 0.975 119.728 118.700 0.087 0.000 2.738 77 N HA -0.191 4.379 4.740 -0.285 0.000 0.249 77 N C -0.627 174.903 175.510 0.034 0.000 1.047 77 N CA 1.052 54.130 53.050 0.046 0.000 0.707 77 N CB -1.384 37.126 38.487 0.038 0.000 0.937 77 N HN 0.759 nan 8.380 nan 0.000 0.545 78 I N -3.767 116.824 120.570 0.035 0.000 2.894 78 I HA 0.706 4.705 4.170 -0.285 0.000 0.302 78 I C -2.586 173.525 176.117 -0.009 0.000 1.188 78 I CA -2.297 59.011 61.300 0.013 0.000 1.014 78 I CB 2.565 40.575 38.000 0.017 0.000 1.242 78 I HN -0.225 nan 8.210 nan 0.000 0.430 79 P HA 0.130 nan 4.420 nan 0.000 0.271 79 P C 0.422 177.645 177.300 -0.128 0.000 1.216 79 P CA -0.196 62.863 63.100 -0.069 0.000 0.776 79 P CB 1.201 32.866 31.700 -0.058 0.000 0.881 80 c N 1.481 119.936 118.600 -0.243 0.000 2.419 80 c HA -0.117 4.283 4.570 -0.285 0.000 0.281 80 c C 2.924 176.731 174.090 -0.471 0.000 1.336 80 c CA 1.714 57.738 56.329 -0.509 0.000 1.770 80 c CB -1.847 39.993 42.510 -1.117 0.000 1.929 80 c HN 0.712 nan 8.230 nan 0.000 0.509 81 S N 1.779 117.307 115.700 -0.286 0.000 2.419 81 S HA -0.080 4.220 4.470 -0.285 0.000 0.233 81 S C 1.886 176.444 174.600 -0.070 0.000 1.016 81 S CA 1.247 59.364 58.200 -0.138 0.000 0.974 81 S CB -0.460 62.699 63.200 -0.070 0.000 0.786 81 S HN 0.633 nan 8.310 nan 0.000 0.492 82 A N 1.575 124.355 122.820 -0.068 0.000 2.125 82 A HA 0.241 4.390 4.320 -0.285 0.000 0.219 82 A C 2.058 179.635 177.584 -0.013 0.000 1.156 82 A CA 0.897 52.917 52.037 -0.029 0.000 0.671 82 A CB -0.697 18.289 19.000 -0.023 0.000 0.794 82 A HN 0.596 nan 8.150 nan 0.000 0.459 83 L N -0.931 120.281 121.223 -0.018 0.000 2.599 83 L HA 0.132 4.301 4.340 -0.285 0.000 0.230 83 L C 1.128 178.042 176.870 0.073 0.000 1.141 83 L CA 0.158 55.018 54.840 0.032 0.000 0.877 83 L CB -0.093 42.010 42.059 0.073 0.000 1.009 83 L HN 0.325 nan 8.230 nan 0.000 0.447 84 L N -0.674 120.587 121.223 0.063 0.000 2.818 84 L HA 0.161 4.330 4.340 -0.285 0.000 0.243 84 L C 1.105 178.017 176.870 0.070 0.000 1.185 84 L CA -0.188 54.708 54.840 0.093 0.000 0.988 84 L CB 0.152 42.278 42.059 0.112 0.000 1.292 84 L HN 0.221 nan 8.230 nan 0.000 0.519 85 S N -1.613 114.120 115.700 0.055 0.000 2.693 85 S HA 0.175 4.475 4.470 -0.285 0.000 0.276 85 S C 1.321 175.966 174.600 0.074 0.000 1.192 85 S CA -0.014 58.217 58.200 0.051 0.000 0.994 85 S CB 1.682 64.903 63.200 0.035 0.000 1.012 85 S HN 0.230 nan 8.310 nan 0.000 0.550 86 S N -0.468 115.269 115.700 0.063 0.000 2.453 86 S HA -0.029 4.270 4.470 -0.285 0.000 0.231 86 S C 0.350 175.029 174.600 0.131 0.000 1.005 86 S CA 0.614 58.860 58.200 0.077 0.000 0.949 86 S CB -0.722 62.478 63.200 0.001 0.000 0.774 86 S HN 0.840 nan 8.310 nan 0.000 0.510 87 D N 2.039 122.493 120.400 0.090 0.000 2.317 87 D HA 0.172 4.641 4.640 -0.285 0.000 0.252 87 D C 0.989 177.312 176.300 0.039 0.000 1.174 87 D CA -0.614 53.439 54.000 0.088 0.000 0.866 87 D CB 0.626 41.463 40.800 0.061 0.000 1.127 87 D HN 0.454 nan 8.370 nan 0.000 0.467 88 I N 0.684 121.235 120.570 -0.032 0.000 3.735 88 I HA 0.045 4.044 4.170 -0.285 0.000 0.310 88 I C 1.121 177.060 176.117 -0.296 0.000 1.270 88 I CA -0.282 60.910 61.300 -0.181 0.000 1.207 88 I CB -0.180 37.618 38.000 -0.338 0.000 1.013 88 I HN 0.130 nan 8.210 nan 0.000 0.452 89 T N 1.890 116.318 114.554 -0.211 0.000 2.684 89 T HA -0.183 3.996 4.350 -0.285 0.000 0.267 89 T C 2.172 176.803 174.700 -0.116 0.000 1.036 89 T CA 2.101 64.104 62.100 -0.160 0.000 1.148 89 T CB -0.212 68.701 68.868 0.075 0.000 0.863 89 T HN 0.639 nan 8.240 nan 0.000 0.436 90 A N 1.203 123.982 122.820 -0.067 0.000 1.902 90 A HA -0.090 4.060 4.320 -0.285 0.000 0.217 90 A C 2.616 180.162 177.584 -0.063 0.000 1.181 90 A CA 1.987 53.996 52.037 -0.045 0.000 0.623 90 A CB -0.812 18.177 19.000 -0.019 0.000 0.818 90 A HN 0.455 nan 8.150 nan 0.000 0.443 91 S N -0.427 115.224 115.700 -0.082 0.000 2.368 91 S HA -0.113 4.186 4.470 -0.285 0.000 0.224 91 S C 1.893 176.407 174.600 -0.143 0.000 1.029 91 S CA 1.345 59.500 58.200 -0.075 0.000 0.988 91 S CB -0.467 62.692 63.200 -0.068 0.000 0.838 91 S HN 0.338 nan 8.310 nan 0.000 0.462 92 V N 3.110 122.879 119.914 -0.242 0.000 2.295 92 V HA -0.188 3.761 4.120 -0.285 0.000 0.246 92 V C 2.149 178.077 176.094 -0.277 0.000 1.049 92 V CA 1.653 63.754 62.300 -0.332 0.000 1.024 92 V CB -0.824 30.742 31.823 -0.429 0.000 0.648 92 V HN 0.415 nan 8.190 nan 0.000 0.447 93 N N -0.646 117.943 118.700 -0.184 0.000 2.166 93 N HA -0.180 4.389 4.740 -0.285 0.000 0.186 93 N C 1.816 177.260 175.510 -0.111 0.000 1.019 93 N CA 1.770 54.738 53.050 -0.136 0.000 0.856 93 N CB -0.788 37.659 38.487 -0.067 0.000 0.993 93 N HN 0.590 nan 8.380 nan 0.000 0.426 94 c N 0.657 119.208 118.600 -0.083 0.000 2.475 94 c HA 0.268 4.667 4.570 -0.285 0.000 0.279 94 c C 2.722 176.741 174.090 -0.118 0.000 1.322 94 c CA 0.736 57.031 56.329 -0.056 0.000 1.734 94 c CB -1.171 41.339 42.510 0.000 0.000 2.005 94 c HN 0.448 nan 8.230 nan 0.000 0.495 95 A N 0.495 123.268 122.820 -0.078 0.000 1.940 95 A HA -0.212 3.938 4.320 -0.285 0.000 0.219 95 A C 2.185 179.774 177.584 0.008 0.000 1.176 95 A CA 1.943 54.021 52.037 0.068 0.000 0.631 95 A CB -0.581 18.432 19.000 0.022 0.000 0.814 95 A HN 0.765 nan 8.150 nan 0.000 0.446 96 K N -0.691 119.580 120.400 -0.214 0.000 2.097 96 K HA -0.142 4.007 4.320 -0.285 0.000 0.205 96 K C 2.162 178.780 176.600 0.031 0.000 1.050 96 K CA 1.587 57.706 56.287 -0.280 0.000 0.938 96 K CB -0.098 32.049 32.500 -0.589 0.000 0.718 96 K HN 0.361 nan 8.250 nan 0.000 0.442 97 K N 1.338 121.726 120.400 -0.020 0.000 2.057 97 K HA -0.057 4.092 4.320 -0.285 0.000 0.207 97 K C 1.762 178.348 176.600 -0.023 0.000 1.049 97 K CA 1.162 57.475 56.287 0.043 0.000 0.931 97 K CB -0.074 32.466 32.500 0.067 0.000 0.714 97 K HN 0.052 nan 8.250 nan 0.000 0.440 98 I N 0.513 120.893 120.570 -0.316 0.000 2.226 98 I HA -0.252 3.747 4.170 -0.285 0.000 0.245 98 I C 2.008 178.010 176.117 -0.191 0.000 1.100 98 I CA 1.235 62.146 61.300 -0.647 0.000 1.374 98 I CB -0.295 37.064 38.000 -1.067 0.000 1.057 98 I HN 0.069 nan 8.210 nan 0.000 0.413 99 V N -3.153 116.796 119.914 0.059 0.000 2.591 99 V HA -0.113 3.836 4.120 -0.285 0.000 0.249 99 V C 2.304 178.505 176.094 0.177 0.000 1.053 99 V CA 1.312 63.709 62.300 0.161 0.000 1.068 99 V CB -0.625 31.421 31.823 0.371 0.000 0.689 99 V HN 0.219 nan 8.190 nan 0.000 0.462 100 S N 0.895 116.726 115.700 0.218 0.000 2.472 100 S HA -0.227 4.073 4.470 -0.285 0.000 0.213 100 S C 1.746 176.442 174.600 0.160 0.000 1.064 100 S CA 1.987 60.303 58.200 0.192 0.000 1.144 100 S CB -0.676 62.656 63.200 0.221 0.000 1.085 100 S HN 0.680 nan 8.310 nan 0.000 0.405 101 D N 0.560 121.076 120.400 0.193 0.000 2.191 101 D HA -0.071 4.398 4.640 -0.285 0.000 0.190 101 D C 1.286 177.725 176.300 0.232 0.000 1.007 101 D CA 1.487 55.633 54.000 0.243 0.000 0.865 101 D CB -0.728 40.311 40.800 0.399 0.000 0.929 101 D HN 0.396 nan 8.370 nan 0.000 0.447 102 G N -1.353 107.578 108.800 0.217 0.000 3.137 102 G HA2 0.145 3.934 3.960 -0.285 0.000 0.163 102 G HA3 0.145 3.934 3.960 -0.285 0.000 0.163 102 G C -0.094 174.854 174.900 0.080 0.000 1.602 102 G CA -0.254 44.932 45.100 0.144 0.000 1.067 102 G HN 0.156 nan 8.290 nan 0.000 0.568 103 N N 0.040 118.756 118.700 0.027 0.000 2.685 103 N HA 0.427 4.996 4.740 -0.285 0.000 0.252 103 N C 0.247 175.767 175.510 0.017 0.000 1.261 103 N CA 0.682 53.754 53.050 0.038 0.000 0.768 103 N CB 0.949 39.458 38.487 0.036 0.000 1.304 103 N HN 1.150 nan 8.380 nan 0.000 0.536 104 G N 1.698 110.521 108.800 0.038 0.000 2.693 104 G HA2 -0.267 3.522 3.960 -0.285 0.000 0.226 104 G HA3 -0.267 3.522 3.960 -0.285 0.000 0.226 104 G C 0.756 175.474 174.900 -0.303 0.000 1.354 104 G CA -0.110 44.989 45.100 -0.000 0.000 0.873 104 G HN 0.460 nan 8.290 nan 0.000 0.562 105 M N 0.907 120.028 119.600 -0.799 0.000 2.618 105 M HA 0.039 4.348 4.480 -0.285 0.000 0.240 105 M C 2.106 178.123 176.300 -0.473 0.000 1.123 105 M CA 0.251 54.929 55.300 -1.037 0.000 1.060 105 M CB -0.325 30.754 32.600 -2.536 0.000 1.535 105 M HN 0.531 nan 8.290 nan 0.000 0.507 106 N N 1.282 119.874 118.700 -0.180 0.000 2.348 106 N HA -0.122 4.447 4.740 -0.285 0.000 0.185 106 N C 1.656 177.174 175.510 0.014 0.000 1.019 106 N CA 1.275 54.409 53.050 0.140 0.000 0.880 106 N CB -0.053 38.510 38.487 0.126 0.000 0.965 106 N HN 0.360 nan 8.380 nan 0.000 0.437 107 A N 0.534 123.254 122.820 -0.165 0.000 1.986 107 A HA -0.137 4.013 4.320 -0.285 0.000 0.220 107 A C 0.742 178.079 177.584 -0.412 0.000 1.171 107 A CA 0.729 52.536 52.037 -0.383 0.000 0.640 107 A CB -0.298 18.274 19.000 -0.714 0.000 0.811 107 A HN 0.306 nan 8.150 nan 0.000 0.451 108 W N -0.200 121.050 121.300 -0.083 0.000 2.342 108 W HA 0.351 5.014 4.660 0.006 0.000 0.310 108 W C 1.194 177.744 176.519 0.053 0.000 1.128 108 W CA -0.651 56.681 57.345 -0.022 0.000 1.322 108 W CB 1.121 30.555 29.460 -0.044 0.000 1.251 108 W HN 0.063 nan 8.180 nan 0.000 0.439 109 V N 5.107 125.125 119.914 0.173 0.000 2.332 109 V HA -0.328 3.621 4.120 -0.285 0.000 0.248 109 V C 2.018 178.182 176.094 0.117 0.000 1.055 109 V CA 3.063 65.430 62.300 0.112 0.000 1.038 109 V CB -0.411 31.443 31.823 0.052 0.000 0.651 109 V HN 0.631 nan 8.190 nan 0.000 0.450 110 A N -1.371 121.539 122.820 0.151 0.000 1.933 110 A HA -0.252 3.897 4.320 -0.285 0.000 0.218 110 A C 1.928 179.552 177.584 0.068 0.000 1.175 110 A CA 1.832 53.919 52.037 0.083 0.000 0.628 110 A CB -1.060 18.022 19.000 0.136 0.000 0.814 110 A HN 0.862 nan 8.150 nan 0.000 0.444 111 W N 0.524 121.820 121.300 -0.007 0.000 2.354 111 W HA -0.192 4.299 4.660 -0.281 0.000 0.315 111 W C 2.413 178.894 176.519 -0.063 0.000 1.206 111 W CA 2.133 59.439 57.345 -0.065 0.000 1.290 111 W CB -0.247 29.160 29.460 -0.089 0.000 1.152 111 W HN 0.280 nan 8.180 nan 0.000 0.489 112 R N 0.086 120.683 120.500 0.161 0.000 2.103 112 R HA -0.208 3.962 4.340 -0.285 0.000 0.242 112 R C 1.954 178.127 176.300 -0.211 0.000 1.142 112 R CA 2.059 58.138 56.100 -0.034 0.000 0.960 112 R CB -0.541 29.835 30.300 0.127 0.000 0.858 112 R HN 0.237 nan 8.270 nan 0.000 0.439 113 N N -0.705 117.892 118.700 -0.173 0.000 2.388 113 N HA 0.015 4.584 4.740 -0.285 0.000 0.176 113 N C 0.914 176.246 175.510 -0.297 0.000 1.062 113 N CA 0.608 53.537 53.050 -0.201 0.000 0.895 113 N CB 0.478 38.876 38.487 -0.147 0.000 1.018 113 N HN 0.244 nan 8.380 nan 0.000 0.456 114 R N -1.210 119.056 120.500 -0.390 0.000 2.469 114 R HA 0.304 4.474 4.340 -0.285 0.000 0.250 114 R C 0.981 177.037 176.300 -0.406 0.000 0.909 114 R CA 0.077 55.853 56.100 -0.540 0.000 1.050 114 R CB 0.557 30.217 30.300 -1.067 0.000 1.256 114 R HN 0.131 nan 8.270 nan 0.000 0.550 115 c N 0.481 118.803 118.600 -0.463 0.000 2.735 115 c HA 0.191 4.591 4.570 -0.285 0.000 0.444 115 c C 1.051 174.776 174.090 -0.607 0.000 1.331 115 c CA -0.494 55.570 56.329 -0.441 0.000 2.225 115 c CB 0.229 42.437 42.510 -0.504 0.000 2.917 115 c HN 0.247 nan 8.230 nan 0.000 0.567 116 K N 1.414 121.205 120.400 -1.015 0.000 2.491 116 K HA 0.300 4.449 4.320 -0.285 0.000 0.279 116 K C 1.148 177.520 176.600 -0.380 0.000 1.026 116 K CA 1.304 57.078 56.287 -0.857 0.000 1.070 116 K CB -0.179 31.774 32.500 -0.911 0.000 0.887 116 K HN 0.646 nan 8.250 nan 0.000 0.481 117 G N 2.522 111.189 108.800 -0.220 0.000 2.162 117 G HA2 -0.292 3.498 3.960 -0.285 0.000 0.260 117 G HA3 -0.292 3.498 3.960 -0.285 0.000 0.260 117 G C 0.131 174.985 174.900 -0.076 0.000 0.976 117 G CA 0.736 45.768 45.100 -0.114 0.000 0.655 117 G HN 0.855 nan 8.290 nan 0.000 0.533 118 T N -2.614 111.899 114.554 -0.068 0.000 2.938 118 T HA 0.565 4.744 4.350 -0.285 0.000 0.285 118 T C -0.232 174.498 174.700 0.050 0.000 1.028 118 T CA 0.156 62.256 62.100 -0.000 0.000 1.005 118 T CB 2.140 71.031 68.868 0.039 0.000 1.157 118 T HN 0.152 nan 8.240 nan 0.000 0.550 119 D N 1.233 121.673 120.400 0.067 0.000 2.470 119 D HA 0.139 4.608 4.640 -0.285 0.000 0.226 119 D C 1.512 177.903 176.300 0.151 0.000 1.196 119 D CA -0.550 53.496 54.000 0.077 0.000 0.979 119 D CB -0.181 40.639 40.800 0.033 0.000 1.059 119 D HN 0.507 nan 8.370 nan 0.000 0.515 120 V N 1.879 121.916 119.914 0.204 0.000 2.970 120 V HA -0.164 3.785 4.120 -0.285 0.000 0.260 120 V C 2.065 178.367 176.094 0.347 0.000 1.100 120 V CA 1.408 63.927 62.300 0.365 0.000 1.122 120 V CB -0.978 31.018 31.823 0.288 0.000 0.721 120 V HN 0.492 nan 8.190 nan 0.000 0.483 121 Q N 2.359 122.278 119.800 0.198 0.000 2.364 121 Q HA 0.010 4.179 4.340 -0.285 0.000 0.209 121 Q C 1.954 178.022 176.000 0.113 0.000 0.977 121 Q CA 2.088 57.983 55.803 0.154 0.000 0.885 121 Q CB -0.692 28.105 28.738 0.100 0.000 0.941 121 Q HN 0.641 nan 8.270 nan 0.000 0.464 122 A N -0.270 122.579 122.820 0.049 0.000 2.070 122 A HA -0.097 4.052 4.320 -0.285 0.000 0.220 122 A C 1.368 178.860 177.584 -0.154 0.000 1.159 122 A CA 0.952 52.929 52.037 -0.101 0.000 0.656 122 A CB -1.016 17.853 19.000 -0.218 0.000 0.800 122 A HN 0.686 nan 8.150 nan 0.000 0.453 123 W N 0.076 121.420 121.300 0.074 0.000 2.699 123 W HA 0.086 4.600 4.660 -0.243 0.000 0.249 123 W C 1.650 178.210 176.519 0.068 0.000 1.280 123 W CA 0.855 58.251 57.345 0.086 0.000 1.345 123 W CB -0.062 29.465 29.460 0.113 0.000 1.128 123 W HN 0.497 nan 8.180 nan 0.000 0.642 124 I N -2.332 118.370 120.570 0.219 0.000 4.240 124 I HA 0.340 4.339 4.170 -0.285 0.000 0.331 124 I C 0.874 177.039 176.117 0.079 0.000 1.381 124 I CA -0.553 60.834 61.300 0.144 0.000 1.136 124 I CB -0.312 37.772 38.000 0.140 0.000 1.137 124 I HN -0.316 nan 8.210 nan 0.000 0.411 125 R N 2.110 122.640 120.500 0.049 0.000 2.489 125 R HA 0.320 4.489 4.340 -0.285 0.000 0.287 125 R C 1.192 177.499 176.300 0.011 0.000 1.053 125 R CA 1.546 57.657 56.100 0.020 0.000 1.036 125 R CB 0.448 30.743 30.300 -0.007 0.000 0.966 125 R HN 0.581 nan 8.270 nan 0.000 0.432 126 G N 2.567 111.375 108.800 0.012 0.000 2.217 126 G HA2 -0.283 3.506 3.960 -0.285 0.000 0.246 126 G HA3 -0.283 3.506 3.960 -0.285 0.000 0.246 126 G C 0.028 174.937 174.900 0.015 0.000 0.990 126 G CA 0.032 45.138 45.100 0.009 0.000 0.627 126 G HN 0.672 nan 8.290 nan 0.000 0.522 127 c N 1.601 120.215 118.600 0.024 0.000 2.534 127 c HA 0.691 5.090 4.570 -0.285 0.000 0.385 127 c C 0.910 175.013 174.090 0.022 0.000 1.264 127 c CA -0.650 55.694 56.329 0.025 0.000 2.342 127 c CB 0.717 43.249 42.510 0.035 0.000 2.564 127 c HN 0.475 nan 8.230 nan 0.000 0.603 128 R N 2.489 123.000 120.500 0.018 0.000 2.247 128 R HA 0.536 4.705 4.340 -0.285 0.000 0.329 128 R C -0.883 175.427 176.300 0.016 0.000 1.014 128 R CA -0.197 55.913 56.100 0.016 0.000 0.907 128 R CB 0.328 30.635 30.300 0.012 0.000 1.146 128 R HN 0.595 nan 8.270 nan 0.000 0.499 129 L N 0.000 121.234 121.223 0.019 0.000 2.949 129 L HA 0.000 4.169 4.340 -0.285 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 0.000 0.813 129 L CB 0.000 42.073 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502