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 2w1m_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 0.000 176.618 176.600 0.030 0.000 0.988 1 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 1 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 2 V N 5.010 124.924 119.914 0.000 0.000 2.333 2 V HA 0.418 4.542 4.120 0.007 0.000 0.274 2 V C -0.338 175.786 176.094 0.050 0.000 1.028 2 V CA -0.532 61.830 62.300 0.104 0.000 0.851 2 V CB 0.247 32.130 31.823 0.099 0.000 1.000 2 V HN 0.554 nan 8.190 nan 0.000 0.456 3 F N 2.733 122.719 119.950 0.060 0.000 2.418 3 F HA 0.540 5.067 4.527 -0.001 0.000 0.341 3 F C 1.378 177.148 175.800 -0.050 0.000 1.120 3 F CA 0.466 58.443 58.000 -0.038 0.000 1.232 3 F CB 0.844 39.754 39.000 -0.150 0.000 1.175 3 F HN 0.568 nan 8.300 nan 0.000 0.569 4 G N 2.381 111.228 108.800 0.079 0.000 2.594 4 G HA2 0.120 4.085 3.960 0.007 0.000 0.243 4 G HA3 0.120 4.085 3.960 0.007 0.000 0.243 4 G C 0.893 175.688 174.900 -0.174 0.000 1.229 4 G CA -0.511 44.606 45.100 0.029 0.000 0.843 4 G HN 0.817 nan 8.290 nan 0.000 0.578 5 R N 0.066 120.458 120.500 -0.181 0.000 2.097 5 R HA -0.148 4.196 4.340 0.007 0.000 0.236 5 R C 2.437 178.631 176.300 -0.177 0.000 1.135 5 R CA 2.297 58.214 56.100 -0.305 0.000 0.934 5 R CB -0.760 29.623 30.300 0.138 0.000 0.846 5 R HN 0.544 nan 8.270 nan 0.000 0.431 6 c N 0.665 119.241 118.600 -0.041 0.000 2.440 6 c HA -0.032 4.542 4.570 0.007 0.000 0.278 6 c C 2.550 176.632 174.090 -0.014 0.000 1.295 6 c CA 0.760 57.081 56.329 -0.013 0.000 1.738 6 c CB -0.858 41.661 42.510 0.014 0.000 1.987 6 c HN 0.659 nan 8.230 nan 0.000 0.492 7 E N 0.553 120.759 120.200 0.010 0.000 2.058 7 E HA -0.253 4.101 4.350 0.007 0.000 0.194 7 E C 2.042 178.721 176.600 0.131 0.000 0.997 7 E CA 1.223 57.682 56.400 0.100 0.000 0.801 7 E CB -0.179 29.612 29.700 0.151 0.000 0.746 7 E HN 0.505 nan 8.360 nan 0.000 0.450 8 L N 0.826 122.041 121.223 -0.013 0.000 2.056 8 L HA -0.065 4.279 4.340 0.007 0.000 0.207 8 L C 2.280 178.992 176.870 -0.264 0.000 1.078 8 L CA 2.115 56.733 54.840 -0.369 0.000 0.749 8 L CB -0.830 40.824 42.059 -0.675 0.000 0.901 8 L HN 0.164 nan 8.230 nan 0.000 0.433 9 A N -0.227 122.491 122.820 -0.170 0.000 1.903 9 A HA -0.255 4.069 4.320 0.007 0.000 0.219 9 A C 2.472 180.026 177.584 -0.050 0.000 1.191 9 A CA 2.453 54.446 52.037 -0.074 0.000 0.638 9 A CB -1.356 17.639 19.000 -0.009 0.000 0.823 9 A HN 0.603 nan 8.150 nan 0.000 0.451 10 A N -0.491 122.313 122.820 -0.027 0.000 1.902 10 A HA 0.166 4.490 4.320 0.007 0.000 0.217 10 A C 2.535 180.120 177.584 0.003 0.000 1.181 10 A CA 2.252 54.288 52.037 -0.002 0.000 0.623 10 A CB -1.060 17.953 19.000 0.021 0.000 0.818 10 A HN 1.148 nan 8.150 nan 0.000 0.443 11 A N -0.587 122.236 122.820 0.005 0.000 1.902 11 A HA -0.105 4.220 4.320 0.007 0.000 0.217 11 A C 2.269 179.883 177.584 0.049 0.000 1.181 11 A CA 1.799 53.872 52.037 0.059 0.000 0.623 11 A CB -0.549 18.460 19.000 0.015 0.000 0.818 11 A HN 0.530 nan 8.150 nan 0.000 0.443 12 M N -0.758 118.772 119.600 -0.117 0.000 2.086 12 M HA -0.177 4.307 4.480 0.007 0.000 0.261 12 M C 2.298 178.531 176.300 -0.113 0.000 1.067 12 M CA 2.160 57.356 55.300 -0.173 0.000 1.116 12 M CB -0.335 32.130 32.600 -0.224 0.000 1.348 12 M HN 0.497 nan 8.290 nan 0.000 0.407 13 K N 0.431 120.793 120.400 -0.065 0.000 2.057 13 K HA -0.189 4.135 4.320 0.007 0.000 0.207 13 K C 2.199 178.771 176.600 -0.047 0.000 1.049 13 K CA 1.371 57.633 56.287 -0.042 0.000 0.931 13 K CB -0.156 32.335 32.500 -0.014 0.000 0.714 13 K HN 0.155 nan 8.250 nan 0.000 0.440 14 R N -0.192 120.280 120.500 -0.046 0.000 2.120 14 R HA -0.139 4.205 4.340 0.007 0.000 0.234 14 R C 0.949 177.120 176.300 -0.214 0.000 1.123 14 R CA 1.739 57.768 56.100 -0.118 0.000 0.975 14 R CB -0.148 30.071 30.300 -0.134 0.000 0.866 14 R HN 0.419 nan 8.270 nan 0.000 0.446 15 H N -1.661 117.338 119.070 -0.119 0.000 2.524 15 H HA 0.207 4.766 4.556 0.005 0.000 0.280 15 H C 0.805 176.025 175.328 -0.179 0.000 1.018 15 H CA 0.630 56.590 56.048 -0.147 0.000 1.165 15 H CB 0.791 30.443 29.762 -0.183 0.000 1.411 15 H HN 0.511 nan 8.280 nan 0.000 0.569 16 G N 0.635 109.393 108.800 -0.071 0.000 2.147 16 G HA2 -0.300 3.664 3.960 0.007 0.000 0.244 16 G HA3 -0.300 3.664 3.960 0.007 0.000 0.244 16 G C 0.935 175.770 174.900 -0.107 0.000 1.005 16 G CA 0.454 45.518 45.100 -0.059 0.000 0.713 16 G HN 0.357 nan 8.290 nan 0.000 0.515 17 L N 1.039 122.107 121.223 -0.258 0.000 2.341 17 L HA 0.272 4.616 4.340 0.007 0.000 0.214 17 L C 1.431 178.164 176.870 -0.227 0.000 1.115 17 L CA 1.277 55.808 54.840 -0.515 0.000 0.820 17 L CB -0.157 41.346 42.059 -0.927 0.000 0.944 17 L HN 0.513 nan 8.230 nan 0.000 0.452 18 D N -0.729 119.643 120.400 -0.047 0.000 2.401 18 D HA -0.050 4.594 4.640 0.007 0.000 0.254 18 D C 0.702 177.099 176.300 0.162 0.000 1.192 18 D CA 0.230 54.292 54.000 0.105 0.000 0.885 18 D CB 0.114 40.954 40.800 0.067 0.000 1.147 18 D HN 0.151 nan 8.370 nan 0.000 0.478 19 N N 1.723 120.574 118.700 0.250 0.000 2.713 19 N HA -0.299 4.445 4.740 0.007 0.000 0.251 19 N C -0.911 174.737 175.510 0.231 0.000 1.117 19 N CA 0.527 53.709 53.050 0.219 0.000 0.770 19 N CB -1.577 36.975 38.487 0.109 0.000 1.137 19 N HN 0.644 nan 8.380 nan 0.000 0.566 20 Y N 2.052 122.479 120.300 0.212 0.000 2.544 20 Y HA 0.016 4.573 4.550 0.011 0.000 0.330 20 Y C 1.359 177.451 175.900 0.319 0.000 1.136 20 Y CA 0.412 58.615 58.100 0.172 0.000 1.417 20 Y CB 0.468 38.938 38.460 0.017 0.000 1.229 20 Y HN 0.039 nan 8.280 nan 0.000 0.532 21 R N 3.902 124.247 120.500 -0.258 0.000 3.741 21 R HA -0.220 4.124 4.340 0.007 0.000 0.292 21 R C 0.949 177.264 176.300 0.025 0.000 1.176 21 R CA 1.048 57.133 56.100 -0.025 0.000 0.794 21 R CB -2.160 28.281 30.300 0.235 0.000 1.213 21 R HN 1.434 nan 8.270 nan 0.000 0.494 22 G N -1.286 107.502 108.800 -0.019 0.000 2.143 22 G HA2 -0.363 3.601 3.960 0.007 0.000 0.249 22 G HA3 -0.363 3.601 3.960 0.007 0.000 0.249 22 G C -0.283 174.484 174.900 -0.221 0.000 0.981 22 G CA 0.466 45.487 45.100 -0.131 0.000 0.665 22 G HN 0.382 nan 8.290 nan 0.000 0.528 23 Y N 2.209 122.580 120.300 0.118 0.000 2.385 23 Y HA 0.517 5.071 4.550 0.008 0.000 0.341 23 Y C 1.269 177.282 175.900 0.188 0.000 0.965 23 Y CA -0.280 57.846 58.100 0.045 0.000 1.180 23 Y CB 1.073 39.393 38.460 -0.233 0.000 1.139 23 Y HN 0.402 nan 8.280 nan 0.000 0.502 24 S N 2.439 118.266 115.700 0.212 0.000 2.569 24 S HA -0.072 4.402 4.470 0.007 0.000 0.274 24 S C 1.254 176.043 174.600 0.314 0.000 1.353 24 S CA -0.684 57.648 58.200 0.220 0.000 1.023 24 S CB 0.670 63.959 63.200 0.150 0.000 0.876 24 S HN 0.781 nan 8.310 nan 0.000 0.540 25 L N 3.122 124.518 121.223 0.289 0.000 2.043 25 L HA 0.023 4.367 4.340 0.007 0.000 0.212 25 L C 2.490 179.516 176.870 0.260 0.000 1.075 25 L CA 2.566 57.586 54.840 0.299 0.000 0.752 25 L CB -1.543 40.618 42.059 0.171 0.000 0.891 25 L HN 1.015 nan 8.230 nan 0.000 0.432 26 G N -0.809 108.124 108.800 0.222 0.000 2.469 26 G HA2 -0.349 3.616 3.960 0.007 0.000 0.220 26 G HA3 -0.349 3.616 3.960 0.007 0.000 0.220 26 G C 1.495 176.507 174.900 0.187 0.000 1.136 26 G CA 0.998 46.249 45.100 0.253 0.000 0.759 26 G HN 0.521 nan 8.290 nan 0.000 0.562 27 N N 0.128 118.907 118.700 0.133 0.000 2.120 27 N HA -0.115 4.629 4.740 0.007 0.000 0.188 27 N C 2.018 177.403 175.510 -0.207 0.000 1.024 27 N CA 1.319 54.388 53.050 0.031 0.000 0.852 27 N CB -0.285 38.167 38.487 -0.059 0.000 1.003 27 N HN 0.604 nan 8.380 nan 0.000 0.424 28 W N 1.185 122.423 121.300 -0.103 0.000 2.409 28 W HA -0.023 4.643 4.660 0.010 0.000 0.299 28 W C 2.375 178.749 176.519 -0.241 0.000 1.203 28 W CA 0.040 57.229 57.345 -0.260 0.000 1.298 28 W CB -0.722 28.593 29.460 -0.242 0.000 1.127 28 W HN -0.199 nan 8.180 nan 0.000 0.528 29 V N -0.283 119.660 119.914 0.048 0.000 2.343 29 V HA -0.349 3.776 4.120 0.007 0.000 0.247 29 V C 2.220 178.105 176.094 -0.348 0.000 1.051 29 V CA 1.758 64.028 62.300 -0.048 0.000 1.036 29 V CB -1.272 30.586 31.823 0.058 0.000 0.654 29 V HN 0.438 nan 8.190 nan 0.000 0.451 30 c N 0.411 118.635 118.600 -0.628 0.000 2.413 30 c HA -0.151 4.423 4.570 0.007 0.000 0.276 30 c C 3.119 176.855 174.090 -0.591 0.000 1.236 30 c CA 1.007 56.660 56.329 -1.127 0.000 1.735 30 c CB -1.254 40.878 42.510 -0.631 0.000 2.031 30 c HN 0.591 nan 8.230 nan 0.000 0.474 31 A N 0.524 123.197 122.820 -0.245 0.000 1.892 31 A HA -0.003 4.321 4.320 0.007 0.000 0.218 31 A C 2.510 179.965 177.584 -0.215 0.000 1.188 31 A CA 2.697 54.638 52.037 -0.160 0.000 0.631 31 A CB -1.355 17.432 19.000 -0.356 0.000 0.822 31 A HN 0.934 nan 8.150 nan 0.000 0.447 32 A N -0.227 122.468 122.820 -0.208 0.000 1.902 32 A HA -0.179 4.145 4.320 0.007 0.000 0.217 32 A C 2.057 179.481 177.584 -0.267 0.000 1.181 32 A CA 2.522 54.495 52.037 -0.106 0.000 0.623 32 A CB -0.467 18.561 19.000 0.047 0.000 0.818 32 A HN 0.515 nan 8.150 nan 0.000 0.443 33 K N -0.501 119.526 120.400 -0.622 0.000 2.020 33 K HA -0.157 4.167 4.320 0.007 0.000 0.212 33 K C 1.299 177.388 176.600 -0.853 0.000 1.050 33 K CA 2.123 57.616 56.287 -1.323 0.000 0.929 33 K CB -0.670 30.740 32.500 -1.816 0.000 0.714 33 K HN 0.370 nan 8.250 nan 0.000 0.443 34 F N 1.078 120.820 119.950 -0.347 0.000 2.512 34 F HA 0.134 4.665 4.527 0.008 0.000 0.296 34 F C 2.098 177.835 175.800 -0.106 0.000 1.110 34 F CA 0.520 58.407 58.000 -0.189 0.000 1.446 34 F CB -0.171 38.746 39.000 -0.138 0.000 1.092 34 F HN 0.087 nan 8.300 nan 0.000 0.554 35 E N -0.129 120.098 120.200 0.044 0.000 2.051 35 E HA -0.080 4.274 4.350 0.007 0.000 0.189 35 E C 2.016 178.635 176.600 0.032 0.000 0.979 35 E CA 1.725 58.168 56.400 0.072 0.000 0.803 35 E CB -0.325 29.428 29.700 0.089 0.000 0.761 35 E HN 0.409 nan 8.360 nan 0.000 0.451 36 S N -0.906 114.778 115.700 -0.027 0.000 2.728 36 S HA 0.088 4.562 4.470 0.007 0.000 0.257 36 S C 0.527 175.096 174.600 -0.052 0.000 1.060 36 S CA 0.231 58.428 58.200 -0.005 0.000 1.126 36 S CB 0.242 63.467 63.200 0.041 0.000 1.099 36 S HN 0.075 nan 8.310 nan 0.000 0.617 37 N N 1.184 119.765 118.700 -0.198 0.000 2.725 37 N HA -0.227 4.517 4.740 0.007 0.000 0.249 37 N C -0.453 174.935 175.510 -0.204 0.000 1.103 37 N CA 0.945 53.791 53.050 -0.340 0.000 0.707 37 N CB -2.317 36.084 38.487 -0.143 0.000 1.043 37 N HN 0.586 nan 8.380 nan 0.000 0.553 38 F N -3.979 115.957 119.950 -0.022 0.000 2.884 38 F HA -0.255 4.275 4.527 0.005 0.000 0.294 38 F C 0.750 176.623 175.800 0.121 0.000 0.723 38 F CA 0.622 58.642 58.000 0.033 0.000 1.294 38 F CB -2.149 36.896 39.000 0.075 0.000 1.551 38 F HN 0.407 nan 8.300 nan 0.000 0.363 39 N N 1.040 119.875 118.700 0.224 0.000 2.439 39 N HA 0.273 5.017 4.740 0.007 0.000 0.249 39 N C 1.228 176.837 175.510 0.165 0.000 1.003 39 N CA 0.660 53.818 53.050 0.180 0.000 0.942 39 N CB 1.237 39.788 38.487 0.107 0.000 1.115 39 N HN 0.233 nan 8.380 nan 0.000 0.505 40 T N 0.887 115.560 114.554 0.198 0.000 2.929 40 T HA -0.150 4.204 4.350 0.007 0.000 0.271 40 T C 0.967 175.742 174.700 0.125 0.000 1.085 40 T CA 1.247 63.446 62.100 0.166 0.000 1.125 40 T CB -0.086 68.896 68.868 0.191 0.000 0.874 40 T HN 0.591 nan 8.240 nan 0.000 0.494 41 Q N 0.903 120.767 119.800 0.107 0.000 2.403 41 Q HA 0.457 4.802 4.340 0.007 0.000 0.203 41 Q C 0.805 176.853 176.000 0.079 0.000 0.932 41 Q CA -0.135 55.724 55.803 0.092 0.000 0.945 41 Q CB 0.089 28.870 28.738 0.072 0.000 1.045 41 Q HN 0.702 nan 8.270 nan 0.000 0.511 42 A N 1.940 124.803 122.820 0.073 0.000 2.520 42 A HA 0.276 4.600 4.320 0.007 0.000 0.245 42 A C 0.401 177.990 177.584 0.008 0.000 1.072 42 A CA 0.264 52.325 52.037 0.041 0.000 0.761 42 A CB 0.126 19.152 19.000 0.044 0.000 1.004 42 A HN 0.228 nan 8.150 nan 0.000 0.499 43 T N 0.542 115.068 114.554 -0.048 0.000 2.912 43 T HA 0.682 5.037 4.350 0.007 0.000 0.299 43 T C -1.011 173.602 174.700 -0.146 0.000 1.052 43 T CA -1.049 60.943 62.100 -0.180 0.000 0.996 43 T CB 1.463 70.200 68.868 -0.218 0.000 1.070 43 T HN 0.569 nan 8.240 nan 0.000 0.465 44 N N 1.316 119.904 118.700 -0.186 0.000 2.425 44 N HA 0.351 5.095 4.740 0.007 0.000 0.289 44 N C -1.152 174.285 175.510 -0.121 0.000 1.074 44 N CA -0.758 52.228 53.050 -0.107 0.000 0.905 44 N CB 2.926 41.383 38.487 -0.050 0.000 1.586 44 N HN 0.592 nan 8.380 nan 0.000 0.490 45 R N 1.231 121.680 120.500 -0.085 0.000 2.438 45 R HA 0.205 4.549 4.340 0.007 0.000 0.287 45 R C -0.322 175.959 176.300 -0.032 0.000 1.077 45 R CA 0.034 56.098 56.100 -0.061 0.000 1.034 45 R CB 0.144 30.420 30.300 -0.039 0.000 0.993 45 R HN 0.537 nan 8.270 nan 0.000 0.459 46 N N 0.304 118.992 118.700 -0.020 0.000 2.493 46 N HA 0.082 4.826 4.740 0.007 0.000 0.275 46 N C 0.713 176.221 175.510 -0.003 0.000 1.186 46 N CA -0.033 53.016 53.050 -0.002 0.000 0.978 46 N CB 1.230 39.724 38.487 0.012 0.000 1.184 46 N HN 0.730 nan 8.380 nan 0.000 0.487 47 T N -2.492 112.063 114.554 0.002 0.000 2.849 47 T HA -0.223 4.131 4.350 0.007 0.000 0.270 47 T C 1.107 175.805 174.700 -0.003 0.000 1.066 47 T CA 1.393 63.492 62.100 -0.000 0.000 1.130 47 T CB -0.340 68.530 68.868 0.003 0.000 0.864 47 T HN 0.700 nan 8.240 nan 0.000 0.481 48 D N 1.133 121.531 120.400 -0.003 0.000 2.349 48 D HA 0.197 4.841 4.640 0.007 0.000 0.224 48 D C 1.685 177.974 176.300 -0.020 0.000 1.029 48 D CA 0.652 54.645 54.000 -0.012 0.000 0.879 48 D CB -0.795 39.998 40.800 -0.012 0.000 0.906 48 D HN 0.642 nan 8.370 nan 0.000 0.528 49 G N 0.085 108.876 108.800 -0.014 0.000 2.199 49 G HA2 -0.302 3.662 3.960 0.007 0.000 0.254 49 G HA3 -0.302 3.662 3.960 0.007 0.000 0.254 49 G C 0.497 175.391 174.900 -0.009 0.000 0.982 49 G CA 0.517 45.609 45.100 -0.013 0.000 0.632 49 G HN 0.812 nan 8.290 nan 0.000 0.529 50 S N -0.474 115.220 115.700 -0.010 0.000 2.634 50 S HA 0.723 5.197 4.470 0.007 0.000 0.261 50 S C 0.063 174.676 174.600 0.021 0.000 1.271 50 S CA 0.697 58.903 58.200 0.011 0.000 0.985 50 S CB 1.865 65.067 63.200 0.002 0.000 0.968 50 S HN 0.728 nan 8.310 nan 0.000 0.568 51 T N 1.106 115.697 114.554 0.062 0.000 2.893 51 T HA 0.494 4.848 4.350 0.007 0.000 0.293 51 T C -1.641 173.012 174.700 -0.077 0.000 1.027 51 T CA -0.690 61.360 62.100 -0.084 0.000 0.988 51 T CB 1.462 70.198 68.868 -0.220 0.000 1.043 51 T HN 0.599 nan 8.240 nan 0.000 0.461 52 D N 1.384 121.666 120.400 -0.196 0.000 2.168 52 D HA 0.449 5.093 4.640 0.007 0.000 0.246 52 D C -1.006 175.143 176.300 -0.251 0.000 1.050 52 D CA -0.018 53.953 54.000 -0.049 0.000 0.857 52 D CB 0.946 41.762 40.800 0.026 0.000 1.169 52 D HN 0.407 nan 8.370 nan 0.000 0.453 53 Y N 0.529 120.887 120.300 0.097 0.000 2.350 53 Y HA 0.530 5.086 4.550 0.010 0.000 0.338 53 Y C 1.067 177.019 175.900 0.086 0.000 0.961 53 Y CA -0.386 57.763 58.100 0.082 0.000 1.100 53 Y CB 2.104 40.609 38.460 0.075 0.000 1.179 53 Y HN 0.636 nan 8.280 nan 0.000 0.454 54 G N 1.689 110.610 108.800 0.203 0.000 2.698 54 G HA2 -0.252 3.712 3.960 0.007 0.000 0.225 54 G HA3 -0.252 3.712 3.960 0.007 0.000 0.225 54 G C 0.755 175.724 174.900 0.116 0.000 1.345 54 G CA -0.256 44.936 45.100 0.154 0.000 0.871 54 G HN 1.057 nan 8.290 nan 0.000 0.540 55 I N -2.146 118.475 120.570 0.085 0.000 2.315 55 I HA 0.017 4.191 4.170 0.007 0.000 0.251 55 I C 1.989 178.131 176.117 0.042 0.000 1.125 55 I CA 1.949 63.282 61.300 0.054 0.000 1.392 55 I CB -0.325 37.663 38.000 -0.020 0.000 1.065 55 I HN 0.295 nan 8.210 nan 0.000 0.424 56 L N 0.716 121.985 121.223 0.077 0.000 2.910 56 L HA 0.257 4.601 4.340 0.007 0.000 0.252 56 L C 0.084 177.154 176.870 0.334 0.000 1.195 56 L CA -0.144 54.777 54.840 0.136 0.000 1.003 56 L CB 0.078 42.193 42.059 0.094 0.000 1.328 56 L HN 0.212 nan 8.230 nan 0.000 0.540 57 Q N 0.822 120.762 119.800 0.235 0.000 2.451 57 Q HA -0.184 4.160 4.340 0.007 0.000 0.305 57 Q C -0.057 176.100 176.000 0.262 0.000 1.345 57 Q CA 0.903 56.840 55.803 0.224 0.000 0.854 57 Q CB -1.743 27.115 28.738 0.199 0.000 1.162 57 Q HN 0.509 nan 8.270 nan 0.000 0.440 58 I N 1.008 121.745 120.570 0.278 0.000 2.618 58 I HA -0.018 4.156 4.170 0.007 0.000 0.284 58 I C 1.206 177.526 176.117 0.339 0.000 1.146 58 I CA 0.360 61.809 61.300 0.248 0.000 1.425 58 I CB 0.377 38.501 38.000 0.206 0.000 1.383 58 I HN 0.189 nan 8.210 nan 0.000 0.562 59 N N 3.145 122.074 118.700 0.383 0.000 2.479 59 N HA 0.079 4.823 4.740 0.007 0.000 0.285 59 N C 0.984 176.698 175.510 0.341 0.000 1.075 59 N CA -0.410 52.849 53.050 0.348 0.000 0.967 59 N CB 0.990 39.666 38.487 0.314 0.000 1.137 59 N HN 0.669 nan 8.380 nan 0.000 0.472 60 S N 2.875 118.736 115.700 0.268 0.000 2.561 60 S HA -0.033 4.442 4.470 0.007 0.000 0.225 60 S C 1.762 176.348 174.600 -0.023 0.000 0.977 60 S CA -0.047 58.246 58.200 0.156 0.000 0.926 60 S CB -0.031 63.295 63.200 0.210 0.000 0.769 60 S HN 0.564 nan 8.310 nan 0.000 0.533 61 R N 0.258 120.709 120.500 -0.081 0.000 2.115 61 R HA 0.047 4.391 4.340 0.007 0.000 0.226 61 R C 0.696 176.514 176.300 -0.802 0.000 1.100 61 R CA 1.322 57.190 56.100 -0.388 0.000 0.980 61 R CB -0.430 29.689 30.300 -0.302 0.000 0.875 61 R HN 0.678 nan 8.270 nan 0.000 0.445 62 W N -2.777 118.314 121.300 -0.349 0.000 3.283 62 W HA 0.156 4.819 4.660 0.005 0.000 0.235 62 W C 1.413 177.499 176.519 -0.722 0.000 1.123 62 W CA -0.602 56.284 57.345 -0.765 0.000 1.534 62 W CB -0.239 28.345 29.460 -1.461 0.000 0.839 62 W HN -0.023 nan 8.180 nan 0.000 0.734 63 W N -0.238 121.172 121.300 0.184 0.000 2.842 63 W HA 0.269 4.931 4.660 0.003 0.000 0.267 63 W C 0.733 177.281 176.519 0.048 0.000 1.219 63 W CA 0.059 57.473 57.345 0.116 0.000 1.458 63 W CB -0.100 29.417 29.460 0.096 0.000 1.006 63 W HN -0.312 nan 8.180 nan 0.000 0.603 64 c N -0.577 118.133 118.600 0.182 0.000 3.171 64 c HA 0.661 5.235 4.570 0.007 0.000 0.308 64 c C -0.601 173.474 174.090 -0.026 0.000 1.334 64 c CA -1.352 55.010 56.329 0.055 0.000 1.473 64 c CB 0.977 43.487 42.510 -0.001 0.000 1.866 64 c HN 0.161 nan 8.230 nan 0.000 0.465 65 N N 0.990 119.653 118.700 -0.062 0.000 2.422 65 N HA 0.440 5.184 4.740 0.007 0.000 0.266 65 N C 0.159 175.601 175.510 -0.113 0.000 1.007 65 N CA -0.017 52.989 53.050 -0.073 0.000 0.941 65 N CB 0.948 39.403 38.487 -0.053 0.000 1.115 65 N HN 0.857 nan 8.380 nan 0.000 0.492 66 D N 2.228 122.577 120.400 -0.086 0.000 2.469 66 D HA 0.182 4.827 4.640 0.007 0.000 0.213 66 D C 1.105 177.394 176.300 -0.019 0.000 1.135 66 D CA 0.201 54.158 54.000 -0.070 0.000 0.834 66 D CB -0.383 40.412 40.800 -0.010 0.000 1.009 66 D HN 0.669 nan 8.370 nan 0.000 0.507 67 G N 2.065 110.849 108.800 -0.026 0.000 2.196 67 G HA2 -0.396 3.568 3.960 0.007 0.000 0.268 67 G HA3 -0.396 3.568 3.960 0.007 0.000 0.268 67 G C 0.882 175.776 174.900 -0.010 0.000 0.975 67 G CA 0.653 45.741 45.100 -0.019 0.000 0.648 67 G HN 0.660 nan 8.290 nan 0.000 0.538 68 R N -1.174 119.327 120.500 0.001 0.000 2.616 68 R HA 0.413 4.757 4.340 0.007 0.000 0.427 68 R C -0.292 176.004 176.300 -0.006 0.000 1.030 68 R CA 0.219 56.321 56.100 0.003 0.000 1.133 68 R CB 0.017 30.330 30.300 0.022 0.000 1.444 68 R HN 0.136 nan 8.270 nan 0.000 0.578 69 T N 2.969 117.508 114.554 -0.024 0.000 3.253 69 T HA 0.328 4.683 4.350 0.007 0.000 0.391 69 T C -2.626 172.023 174.700 -0.086 0.000 1.527 69 T CA -1.532 60.539 62.100 -0.050 0.000 1.268 69 T CB 1.418 70.255 68.868 -0.052 0.000 1.126 69 T HN 0.026 nan 8.240 nan 0.000 0.620 70 P HA 0.292 nan 4.420 nan 0.000 0.263 70 P C 1.096 178.325 177.300 -0.119 0.000 1.195 70 P CA 0.903 63.954 63.100 -0.082 0.000 0.762 70 P CB 0.382 32.045 31.700 -0.061 0.000 0.799 71 G N 1.764 110.484 108.800 -0.133 0.000 2.176 71 G HA2 -0.209 3.755 3.960 0.007 0.000 0.232 71 G HA3 -0.209 3.755 3.960 0.007 0.000 0.232 71 G C 0.359 175.102 174.900 -0.262 0.000 0.986 71 G CA 0.177 45.177 45.100 -0.166 0.000 0.643 71 G HN 0.773 nan 8.290 nan 0.000 0.522 72 S N -0.146 115.390 115.700 -0.273 0.000 2.669 72 S HA 0.873 5.347 4.470 0.007 0.000 0.270 72 S C 0.545 174.943 174.600 -0.337 0.000 1.225 72 S CA -0.630 57.326 58.200 -0.405 0.000 0.991 72 S CB 1.919 64.928 63.200 -0.319 0.000 0.987 72 S HN 0.498 nan 8.310 nan 0.000 0.552 73 R N 0.425 120.684 120.500 -0.402 0.000 2.893 73 R HA 0.493 4.837 4.340 0.007 0.000 0.245 73 R C -0.778 175.439 176.300 -0.139 0.000 1.192 73 R CA -0.810 55.166 56.100 -0.207 0.000 1.077 73 R CB 0.078 30.314 30.300 -0.106 0.000 1.253 73 R HN 0.789 nan 8.270 nan 0.000 0.505 74 N N 0.773 119.438 118.700 -0.057 0.000 2.687 74 N HA 0.156 4.900 4.740 0.007 0.000 0.275 74 N C 0.119 175.660 175.510 0.051 0.000 1.789 74 N CA -0.009 53.041 53.050 0.000 0.000 0.806 74 N CB 0.071 38.551 38.487 -0.011 0.000 1.256 74 N HN 0.531 nan 8.380 nan 0.000 0.500 75 L N -0.633 120.635 121.223 0.075 0.000 2.275 75 L HA -0.008 4.336 4.340 0.007 0.000 0.215 75 L C 1.385 178.398 176.870 0.237 0.000 1.119 75 L CA 0.780 55.703 54.840 0.138 0.000 0.790 75 L CB -0.115 41.979 42.059 0.057 0.000 0.919 75 L HN 0.453 nan 8.230 nan 0.000 0.443 76 c N -0.098 118.666 118.600 0.272 0.000 2.618 76 c HA 0.110 4.684 4.570 0.007 0.000 0.264 76 c C 1.038 175.191 174.090 0.104 0.000 1.334 76 c CA -0.599 55.847 56.329 0.194 0.000 1.731 76 c CB -1.415 41.213 42.510 0.196 0.000 1.852 76 c HN 0.610 nan 8.230 nan 0.000 0.566 77 N N 1.542 120.292 118.700 0.084 0.000 2.725 77 N HA -0.185 4.559 4.740 0.007 0.000 0.251 77 N C -0.549 174.977 175.510 0.027 0.000 1.031 77 N CA 1.456 54.533 53.050 0.044 0.000 0.720 77 N CB -1.372 37.139 38.487 0.040 0.000 0.930 77 N HN 0.744 nan 8.380 nan 0.000 0.543 78 I N -4.006 116.578 120.570 0.023 0.000 2.894 78 I HA 0.638 4.813 4.170 0.007 0.000 0.302 78 I C -2.702 173.396 176.117 -0.031 0.000 1.188 78 I CA -2.400 58.899 61.300 -0.001 0.000 1.014 78 I CB 2.782 40.782 38.000 0.001 0.000 1.242 78 I HN -0.297 nan 8.210 nan 0.000 0.430 79 P HA 0.134 nan 4.420 nan 0.000 0.271 79 P C 0.496 177.702 177.300 -0.157 0.000 1.216 79 P CA -0.164 62.881 63.100 -0.092 0.000 0.776 79 P CB 1.172 32.828 31.700 -0.072 0.000 0.881 80 c N 1.816 120.240 118.600 -0.294 0.000 2.411 80 c HA -0.147 4.427 4.570 0.007 0.000 0.279 80 c C 3.003 176.836 174.090 -0.428 0.000 1.288 80 c CA 1.803 57.794 56.329 -0.564 0.000 1.764 80 c CB -1.872 39.800 42.510 -1.396 0.000 1.974 80 c HN 0.734 nan 8.230 nan 0.000 0.498 81 S N 2.194 117.731 115.700 -0.271 0.000 2.387 81 S HA -0.206 4.269 4.470 0.007 0.000 0.230 81 S C 1.946 176.524 174.600 -0.037 0.000 1.035 81 S CA 1.581 59.729 58.200 -0.088 0.000 1.014 81 S CB -0.611 62.562 63.200 -0.045 0.000 0.836 81 S HN 0.669 nan 8.310 nan 0.000 0.466 82 A N 1.503 124.292 122.820 -0.051 0.000 2.076 82 A HA 0.157 4.481 4.320 0.007 0.000 0.220 82 A C 2.144 179.726 177.584 -0.004 0.000 1.160 82 A CA 1.263 53.287 52.037 -0.022 0.000 0.653 82 A CB -0.753 18.232 19.000 -0.025 0.000 0.801 82 A HN 0.613 nan 8.150 nan 0.000 0.455 83 L N -0.851 120.372 121.223 -0.001 0.000 2.599 83 L HA 0.117 4.461 4.340 0.007 0.000 0.230 83 L C 1.284 178.207 176.870 0.089 0.000 1.141 83 L CA 0.108 54.974 54.840 0.044 0.000 0.877 83 L CB -0.047 42.058 42.059 0.077 0.000 1.009 83 L HN 0.360 nan 8.230 nan 0.000 0.447 84 L N -1.872 119.403 121.223 0.086 0.000 2.693 84 L HA 0.166 4.510 4.340 0.007 0.000 0.235 84 L C 1.255 178.173 176.870 0.080 0.000 1.127 84 L CA -0.134 54.770 54.840 0.106 0.000 0.914 84 L CB 0.312 42.447 42.059 0.127 0.000 1.193 84 L HN 0.058 nan 8.230 nan 0.000 0.502 85 S N 0.198 115.933 115.700 0.058 0.000 2.573 85 S HA -0.021 4.453 4.470 0.007 0.000 0.277 85 S C 1.594 176.239 174.600 0.075 0.000 1.346 85 S CA 0.274 58.505 58.200 0.051 0.000 1.034 85 S CB 1.080 64.299 63.200 0.031 0.000 0.879 85 S HN 0.418 nan 8.310 nan 0.000 0.528 86 S N 2.206 117.945 115.700 0.066 0.000 2.419 86 S HA -0.101 4.373 4.470 0.007 0.000 0.233 86 S C 0.587 175.269 174.600 0.136 0.000 1.016 86 S CA 0.788 59.038 58.200 0.082 0.000 0.974 86 S CB -0.366 62.842 63.200 0.013 0.000 0.786 86 S HN 0.824 nan 8.310 nan 0.000 0.492 87 D N 1.768 122.220 120.400 0.085 0.000 2.317 87 D HA 0.147 4.792 4.640 0.007 0.000 0.252 87 D C 1.118 177.418 176.300 0.001 0.000 1.174 87 D CA -0.383 53.660 54.000 0.072 0.000 0.866 87 D CB 0.998 41.829 40.800 0.051 0.000 1.127 87 D HN 0.496 nan 8.370 nan 0.000 0.467 88 I N 1.155 121.669 120.570 -0.094 0.000 3.564 88 I HA -0.036 4.138 4.170 0.007 0.000 0.294 88 I C 1.318 177.216 176.117 -0.366 0.000 1.289 88 I CA -0.167 60.987 61.300 -0.243 0.000 1.325 88 I CB -0.092 37.690 38.000 -0.364 0.000 1.039 88 I HN 0.115 nan 8.210 nan 0.000 0.474 89 T N 1.973 116.324 114.554 -0.338 0.000 2.624 89 T HA -0.244 4.110 4.350 0.007 0.000 0.268 89 T C 2.143 176.748 174.700 -0.158 0.000 1.041 89 T CA 2.221 64.171 62.100 -0.251 0.000 1.159 89 T CB -0.324 68.534 68.868 -0.016 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.434 90 A N 1.079 123.839 122.820 -0.100 0.000 1.902 90 A HA -0.090 4.234 4.320 0.007 0.000 0.217 90 A C 2.643 180.178 177.584 -0.081 0.000 1.181 90 A CA 2.002 53.999 52.037 -0.066 0.000 0.623 90 A CB -0.897 18.082 19.000 -0.034 0.000 0.818 90 A HN 0.440 nan 8.150 nan 0.000 0.443 91 S N -0.556 115.085 115.700 -0.097 0.000 2.368 91 S HA -0.127 4.347 4.470 0.007 0.000 0.225 91 S C 1.905 176.408 174.600 -0.160 0.000 1.030 91 S CA 1.461 59.607 58.200 -0.090 0.000 0.999 91 S CB -0.404 62.748 63.200 -0.080 0.000 0.844 91 S HN 0.348 nan 8.310 nan 0.000 0.459 92 V N 2.693 122.455 119.914 -0.254 0.000 2.307 92 V HA -0.146 3.978 4.120 0.007 0.000 0.245 92 V C 2.129 178.034 176.094 -0.314 0.000 1.045 92 V CA 1.540 63.632 62.300 -0.347 0.000 1.024 92 V CB -0.817 30.769 31.823 -0.394 0.000 0.651 92 V HN 0.391 nan 8.190 nan 0.000 0.449 93 N N -0.375 118.194 118.700 -0.217 0.000 2.069 93 N HA -0.205 4.539 4.740 0.007 0.000 0.191 93 N C 1.877 177.299 175.510 -0.146 0.000 1.031 93 N CA 1.885 54.834 53.050 -0.169 0.000 0.852 93 N CB -0.979 37.453 38.487 -0.092 0.000 1.018 93 N HN 0.561 nan 8.380 nan 0.000 0.423 94 c N 0.825 119.360 118.600 -0.108 0.000 2.446 94 c HA 0.143 4.717 4.570 0.007 0.000 0.277 94 c C 2.742 176.739 174.090 -0.155 0.000 1.275 94 c CA 0.972 57.251 56.329 -0.084 0.000 1.727 94 c CB -1.283 41.217 42.510 -0.017 0.000 2.010 94 c HN 0.474 nan 8.230 nan 0.000 0.486 95 A N 0.298 123.051 122.820 -0.111 0.000 1.940 95 A HA -0.208 4.116 4.320 0.007 0.000 0.219 95 A C 2.178 179.729 177.584 -0.055 0.000 1.176 95 A CA 1.923 53.979 52.037 0.032 0.000 0.631 95 A CB -0.590 18.408 19.000 -0.002 0.000 0.814 95 A HN 0.775 nan 8.150 nan 0.000 0.446 96 K N -0.436 119.784 120.400 -0.300 0.000 2.097 96 K HA -0.169 4.155 4.320 0.007 0.000 0.206 96 K C 2.193 178.769 176.600 -0.040 0.000 1.049 96 K CA 1.654 57.712 56.287 -0.381 0.000 0.933 96 K CB -0.128 31.939 32.500 -0.722 0.000 0.717 96 K HN 0.555 nan 8.250 nan 0.000 0.442 97 K N 1.284 121.631 120.400 -0.089 0.000 2.057 97 K HA -0.107 4.218 4.320 0.007 0.000 0.206 97 K C 1.997 178.487 176.600 -0.183 0.000 1.050 97 K CA 1.104 57.363 56.287 -0.046 0.000 0.935 97 K CB -0.033 32.473 32.500 0.010 0.000 0.715 97 K HN 0.017 nan 8.250 nan 0.000 0.439 98 I N 0.564 120.832 120.570 -0.504 0.000 2.127 98 I HA -0.258 3.916 4.170 0.007 0.000 0.241 98 I C 2.284 178.224 176.117 -0.296 0.000 1.075 98 I CA 0.987 61.787 61.300 -0.834 0.000 1.334 98 I CB -0.234 37.048 38.000 -1.196 0.000 1.040 98 I HN 0.052 nan 8.210 nan 0.000 0.405 99 V N -0.204 119.727 119.914 0.027 0.000 3.078 99 V HA -0.160 3.964 4.120 0.007 0.000 0.265 99 V C 2.029 178.224 176.094 0.168 0.000 1.122 99 V CA 1.871 64.282 62.300 0.185 0.000 1.141 99 V CB -0.130 31.971 31.823 0.462 0.000 0.735 99 V HN 0.374 nan 8.190 nan 0.000 0.498 100 S N -0.635 115.155 115.700 0.150 0.000 2.575 100 S HA -0.017 4.457 4.470 0.007 0.000 0.215 100 S C 1.349 175.999 174.600 0.082 0.000 0.966 100 S CA 0.650 58.932 58.200 0.137 0.000 0.911 100 S CB -0.037 63.263 63.200 0.168 0.000 0.780 100 S HN 0.741 nan 8.310 nan 0.000 0.514 101 D N 0.715 121.149 120.400 0.056 0.000 2.363 101 D HA 0.144 4.788 4.640 0.007 0.000 0.220 101 D C 1.433 177.751 176.300 0.030 0.000 0.994 101 D CA 1.020 55.059 54.000 0.065 0.000 0.890 101 D CB -0.053 40.820 40.800 0.121 0.000 0.906 101 D HN 0.428 nan 8.370 nan 0.000 0.530 102 G N -0.203 108.615 108.800 0.031 0.000 2.617 102 G HA2 -0.218 3.746 3.960 0.007 0.000 0.197 102 G HA3 -0.218 3.746 3.960 0.007 0.000 0.197 102 G C 0.877 175.796 174.900 0.031 0.000 1.017 102 G CA -0.080 45.035 45.100 0.025 0.000 0.713 102 G HN 0.241 nan 8.290 nan 0.000 0.481 103 N N 1.953 120.665 118.700 0.020 0.000 2.235 103 N HA 0.369 5.114 4.740 0.007 0.000 0.209 103 N C 1.554 177.091 175.510 0.045 0.000 1.122 103 N CA 1.309 54.380 53.050 0.034 0.000 0.845 103 N CB 0.952 39.450 38.487 0.019 0.000 1.004 103 N HN 1.232 nan 8.380 nan 0.000 0.499 104 G N 2.071 110.901 108.800 0.050 0.000 2.596 104 G HA2 -0.359 3.605 3.960 0.007 0.000 0.295 104 G HA3 -0.359 3.605 3.960 0.007 0.000 0.295 104 G C 0.813 175.593 174.900 -0.200 0.000 1.240 104 G CA 0.395 45.524 45.100 0.049 0.000 0.985 104 G HN 0.268 nan 8.290 nan 0.000 0.555 105 M N 1.609 120.797 119.600 -0.686 0.000 2.659 105 M HA 0.036 4.520 4.480 0.007 0.000 0.243 105 M C 2.026 178.192 176.300 -0.222 0.000 1.111 105 M CA 0.507 55.269 55.300 -0.896 0.000 1.070 105 M CB -0.358 30.719 32.600 -2.538 0.000 1.525 105 M HN 0.476 nan 8.290 nan 0.000 0.517 106 N N 1.214 119.939 118.700 0.043 0.000 2.430 106 N HA -0.109 4.635 4.740 0.007 0.000 0.186 106 N C 1.652 177.241 175.510 0.131 0.000 1.032 106 N CA 1.196 54.411 53.050 0.275 0.000 0.893 106 N CB -0.083 38.541 38.487 0.228 0.000 0.957 106 N HN 0.370 nan 8.380 nan 0.000 0.442 107 A N 0.607 123.404 122.820 -0.039 0.000 1.978 107 A HA -0.125 4.199 4.320 0.007 0.000 0.220 107 A C 0.763 178.190 177.584 -0.262 0.000 1.170 107 A CA 0.653 52.539 52.037 -0.253 0.000 0.636 107 A CB -0.293 18.342 19.000 -0.608 0.000 0.810 107 A HN 0.307 nan 8.150 nan 0.000 0.448 108 W N 0.275 121.578 121.300 0.005 0.000 2.357 108 W HA 0.376 5.038 4.660 0.003 0.000 0.317 108 W C 0.676 177.280 176.519 0.141 0.000 1.101 108 W CA -0.804 56.579 57.345 0.063 0.000 1.380 108 W CB 0.924 30.399 29.460 0.025 0.000 1.266 108 W HN -0.005 nan 8.180 nan 0.000 0.419 109 V N 3.870 123.934 119.914 0.249 0.000 2.343 109 V HA -0.326 3.798 4.120 0.007 0.000 0.247 109 V C 2.310 178.504 176.094 0.167 0.000 1.051 109 V CA 2.626 65.032 62.300 0.177 0.000 1.036 109 V CB -0.868 31.019 31.823 0.107 0.000 0.654 109 V HN 0.691 nan 8.190 nan 0.000 0.451 110 A N -1.051 121.883 122.820 0.191 0.000 1.933 110 A HA -0.289 4.035 4.320 0.007 0.000 0.218 110 A C 1.938 179.607 177.584 0.141 0.000 1.175 110 A CA 1.952 54.068 52.037 0.133 0.000 0.628 110 A CB -0.885 18.213 19.000 0.162 0.000 0.814 110 A HN 0.755 nan 8.150 nan 0.000 0.444 111 W N 0.556 121.904 121.300 0.080 0.000 2.354 111 W HA -0.201 4.464 4.660 0.007 0.000 0.315 111 W C 2.429 178.959 176.519 0.019 0.000 1.206 111 W CA 2.163 59.516 57.345 0.013 0.000 1.290 111 W CB -0.247 29.177 29.460 -0.061 0.000 1.152 111 W HN 0.287 nan 8.180 nan 0.000 0.489 112 R N 0.126 120.704 120.500 0.130 0.000 2.091 112 R HA -0.198 4.146 4.340 0.007 0.000 0.238 112 R C 1.768 177.927 176.300 -0.235 0.000 1.136 112 R CA 1.964 57.989 56.100 -0.124 0.000 0.959 112 R CB -0.585 29.793 30.300 0.130 0.000 0.856 112 R HN 0.186 nan 8.270 nan 0.000 0.437 113 N N -0.167 118.453 118.700 -0.133 0.000 2.424 113 N HA -0.022 4.722 4.740 0.007 0.000 0.178 113 N C 0.897 176.283 175.510 -0.207 0.000 1.060 113 N CA 0.840 53.804 53.050 -0.143 0.000 0.901 113 N CB 0.326 38.757 38.487 -0.093 0.000 0.979 113 N HN 0.297 nan 8.380 nan 0.000 0.451 114 R N -1.762 118.588 120.500 -0.251 0.000 2.513 114 R HA 0.326 4.670 4.340 0.007 0.000 0.245 114 R C 0.966 177.158 176.300 -0.179 0.000 0.908 114 R CA 0.041 55.965 56.100 -0.294 0.000 1.023 114 R CB 0.492 30.446 30.300 -0.578 0.000 1.338 114 R HN 0.104 nan 8.270 nan 0.000 0.575 115 c N 0.569 118.979 118.600 -0.316 0.000 2.553 115 c HA 0.190 4.764 4.570 0.007 0.000 0.447 115 c C 0.982 174.755 174.090 -0.528 0.000 1.351 115 c CA -0.481 55.664 56.329 -0.306 0.000 2.354 115 c CB 0.108 42.441 42.510 -0.294 0.000 2.905 115 c HN 0.261 nan 8.230 nan 0.000 0.554 116 K N 1.284 121.026 120.400 -1.097 0.000 2.491 116 K HA 0.295 4.619 4.320 0.007 0.000 0.279 116 K C 1.179 177.557 176.600 -0.370 0.000 1.026 116 K CA 1.321 57.007 56.287 -1.001 0.000 1.070 116 K CB -0.226 31.527 32.500 -1.245 0.000 0.887 116 K HN 0.654 nan 8.250 nan 0.000 0.481 117 G N 2.390 111.094 108.800 -0.160 0.000 2.225 117 G HA2 -0.324 3.640 3.960 0.007 0.000 0.254 117 G HA3 -0.324 3.640 3.960 0.007 0.000 0.254 117 G C 0.271 175.154 174.900 -0.029 0.000 0.988 117 G CA 0.612 45.674 45.100 -0.063 0.000 0.625 117 G HN 0.875 nan 8.290 nan 0.000 0.527 118 T N -1.787 112.750 114.554 -0.028 0.000 2.810 118 T HA 0.502 4.856 4.350 0.007 0.000 0.277 118 T C 0.163 174.905 174.700 0.070 0.000 0.973 118 T CA 0.413 62.528 62.100 0.024 0.000 0.949 118 T CB 1.630 70.531 68.868 0.056 0.000 1.075 118 T HN 0.126 nan 8.240 nan 0.000 0.537 119 D N 0.959 121.403 120.400 0.073 0.000 2.545 119 D HA 0.097 4.741 4.640 0.007 0.000 0.227 119 D C 1.546 177.927 176.300 0.135 0.000 1.150 119 D CA -0.296 53.748 54.000 0.073 0.000 1.046 119 D CB -0.544 40.272 40.800 0.026 0.000 1.098 119 D HN 0.514 nan 8.370 nan 0.000 0.502 120 V N 1.015 121.051 119.914 0.203 0.000 2.913 120 V HA -0.140 3.984 4.120 0.007 0.000 0.260 120 V C 2.014 178.296 176.094 0.314 0.000 1.098 120 V CA 0.931 63.447 62.300 0.360 0.000 1.121 120 V CB -0.385 31.628 31.823 0.316 0.000 0.714 120 V HN 0.391 nan 8.190 nan 0.000 0.487 121 Q N 1.357 121.261 119.800 0.174 0.000 2.226 121 Q HA -0.159 4.185 4.340 0.007 0.000 0.204 121 Q C 2.199 178.249 176.000 0.083 0.000 0.975 121 Q CA 2.019 57.900 55.803 0.130 0.000 0.866 121 Q CB -0.383 28.404 28.738 0.082 0.000 0.915 121 Q HN 0.746 nan 8.270 nan 0.000 0.440 122 A N -0.191 122.631 122.820 0.003 0.000 1.986 122 A HA -0.199 4.125 4.320 0.007 0.000 0.220 122 A C 1.706 179.172 177.584 -0.197 0.000 1.171 122 A CA 1.395 53.342 52.037 -0.150 0.000 0.640 122 A CB -1.297 17.528 19.000 -0.293 0.000 0.811 122 A HN 0.589 nan 8.150 nan 0.000 0.451 123 W N 0.049 121.383 121.300 0.058 0.000 2.421 123 W HA -0.016 4.649 4.660 0.009 0.000 0.270 123 W C 1.740 178.287 176.519 0.047 0.000 1.233 123 W CA 1.075 58.459 57.345 0.063 0.000 1.226 123 W CB -0.159 29.347 29.460 0.077 0.000 1.121 123 W HN 0.541 nan 8.180 nan 0.000 0.579 124 I N -2.432 118.264 120.570 0.209 0.000 4.025 124 I HA 0.337 4.511 4.170 0.007 0.000 0.336 124 I C 0.947 177.106 176.117 0.069 0.000 1.390 124 I CA -0.623 60.756 61.300 0.132 0.000 1.099 124 I CB -0.324 37.751 38.000 0.126 0.000 1.049 124 I HN -0.338 nan 8.210 nan 0.000 0.394 125 R N 2.280 122.804 120.500 0.040 0.000 2.538 125 R HA 0.235 4.579 4.340 0.007 0.000 0.282 125 R C 1.370 177.676 176.300 0.010 0.000 1.009 125 R CA 1.604 57.709 56.100 0.009 0.000 1.063 125 R CB 0.203 30.486 30.300 -0.029 0.000 0.945 125 R HN 0.612 nan 8.270 nan 0.000 0.414 126 G N 2.668 111.474 108.800 0.010 0.000 2.184 126 G HA2 -0.322 3.643 3.960 0.007 0.000 0.264 126 G HA3 -0.322 3.643 3.960 0.007 0.000 0.264 126 G C 0.056 174.966 174.900 0.016 0.000 0.975 126 G CA 0.224 45.330 45.100 0.010 0.000 0.642 126 G HN 0.673 nan 8.290 nan 0.000 0.536 127 c N 0.736 119.350 118.600 0.023 0.000 2.527 127 c HA 0.617 5.191 4.570 0.007 0.000 0.396 127 c C 1.175 175.276 174.090 0.019 0.000 1.289 127 c CA -0.810 55.533 56.329 0.023 0.000 2.047 127 c CB 0.751 43.279 42.510 0.030 0.000 2.568 127 c HN 0.562 nan 8.230 nan 0.000 0.573 128 R N 2.679 123.188 120.500 0.015 0.000 2.288 128 R HA 0.554 4.898 4.340 0.007 0.000 0.330 128 R C -0.830 175.478 176.300 0.013 0.000 1.069 128 R CA 0.124 56.232 56.100 0.013 0.000 0.941 128 R CB 0.002 30.308 30.300 0.010 0.000 0.998 128 R HN 0.728 nan 8.270 nan 0.000 0.452 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.344 4.340 0.007 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502