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 3p66_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 0.000 176.615 176.600 0.026 0.000 0.988 1 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 1 K CB 0.000 32.394 32.500 -0.176 0.000 1.064 2 V N 5.127 125.042 119.914 0.002 0.000 2.333 2 V HA 0.424 4.541 4.120 -0.004 0.000 0.274 2 V C -0.377 175.758 176.094 0.070 0.000 1.028 2 V CA -0.499 61.865 62.300 0.107 0.000 0.851 2 V CB 0.348 32.233 31.823 0.103 0.000 1.000 2 V HN 0.542 nan 8.190 nan 0.000 0.456 3 F N 2.661 122.640 119.950 0.048 0.000 2.389 3 F HA 0.574 5.097 4.527 -0.007 0.000 0.337 3 F C 1.309 177.061 175.800 -0.081 0.000 1.112 3 F CA 0.303 58.270 58.000 -0.054 0.000 1.192 3 F CB 0.889 39.795 39.000 -0.156 0.000 1.185 3 F HN 0.556 nan 8.300 nan 0.000 0.552 4 G N 1.908 110.757 108.800 0.082 0.000 2.569 4 G HA2 0.145 4.103 3.960 -0.004 0.000 0.249 4 G HA3 0.145 4.103 3.960 -0.004 0.000 0.249 4 G C 0.856 175.618 174.900 -0.230 0.000 1.216 4 G CA -0.525 44.576 45.100 0.002 0.000 0.845 4 G HN 0.795 nan 8.290 nan 0.000 0.568 5 R N 0.028 120.398 120.500 -0.217 0.000 2.080 5 R HA -0.124 4.214 4.340 -0.004 0.000 0.236 5 R C 2.358 178.552 176.300 -0.177 0.000 1.137 5 R CA 2.103 58.006 56.100 -0.328 0.000 0.943 5 R CB -0.595 29.782 30.300 0.130 0.000 0.846 5 R HN 0.549 nan 8.270 nan 0.000 0.431 6 c N 0.472 119.044 118.600 -0.047 0.000 2.450 6 c HA -0.001 4.567 4.570 -0.004 0.000 0.279 6 c C 2.496 176.575 174.090 -0.018 0.000 1.335 6 c CA 0.537 56.856 56.329 -0.015 0.000 1.749 6 c CB -0.693 41.824 42.510 0.012 0.000 1.963 6 c HN 0.641 nan 8.230 nan 0.000 0.501 7 E N 0.643 120.844 120.200 0.002 0.000 2.077 7 E HA -0.239 4.109 4.350 -0.004 0.000 0.193 7 E C 2.019 178.682 176.600 0.104 0.000 0.989 7 E CA 1.090 57.542 56.400 0.088 0.000 0.800 7 E CB -0.135 29.652 29.700 0.146 0.000 0.746 7 E HN 0.513 nan 8.360 nan 0.000 0.452 8 L N 0.612 121.788 121.223 -0.077 0.000 2.109 8 L HA 0.027 4.365 4.340 -0.004 0.000 0.207 8 L C 2.226 178.939 176.870 -0.262 0.000 1.086 8 L CA 1.888 56.488 54.840 -0.399 0.000 0.760 8 L CB -0.619 41.023 42.059 -0.695 0.000 0.910 8 L HN 0.155 nan 8.230 nan 0.000 0.437 9 A N -0.287 122.436 122.820 -0.162 0.000 1.908 9 A HA -0.171 4.147 4.320 -0.004 0.000 0.218 9 A C 2.452 180.008 177.584 -0.046 0.000 1.181 9 A CA 1.943 53.937 52.037 -0.072 0.000 0.627 9 A CB -1.163 17.830 19.000 -0.011 0.000 0.818 9 A HN 0.554 nan 8.150 nan 0.000 0.445 10 A N -0.355 122.450 122.820 -0.025 0.000 1.930 10 A HA 0.199 4.517 4.320 -0.004 0.000 0.217 10 A C 2.484 180.069 177.584 0.002 0.000 1.175 10 A CA 1.981 54.016 52.037 -0.003 0.000 0.627 10 A CB -0.922 18.087 19.000 0.017 0.000 0.815 10 A HN 1.047 nan 8.150 nan 0.000 0.443 11 A N -0.615 122.212 122.820 0.012 0.000 1.898 11 A HA -0.078 4.240 4.320 -0.004 0.000 0.216 11 A C 2.248 179.873 177.584 0.069 0.000 1.181 11 A CA 1.706 53.786 52.037 0.072 0.000 0.620 11 A CB -0.507 18.529 19.000 0.061 0.000 0.819 11 A HN 0.518 nan 8.150 nan 0.000 0.442 12 M N -1.012 118.535 119.600 -0.088 0.000 2.117 12 M HA -0.158 4.320 4.480 -0.004 0.000 0.262 12 M C 2.260 178.502 176.300 -0.096 0.000 1.065 12 M CA 2.083 57.297 55.300 -0.142 0.000 1.114 12 M CB -0.247 32.234 32.600 -0.198 0.000 1.361 12 M HN 0.423 nan 8.290 nan 0.000 0.408 13 K N 0.512 120.877 120.400 -0.058 0.000 2.057 13 K HA -0.146 4.172 4.320 -0.004 0.000 0.207 13 K C 2.041 178.606 176.600 -0.058 0.000 1.049 13 K CA 1.414 57.675 56.287 -0.044 0.000 0.931 13 K CB -0.201 32.288 32.500 -0.019 0.000 0.714 13 K HN 0.093 nan 8.250 nan 0.000 0.440 14 R N -0.430 120.027 120.500 -0.071 0.000 2.120 14 R HA -0.115 4.223 4.340 -0.004 0.000 0.234 14 R C 1.109 177.252 176.300 -0.260 0.000 1.123 14 R CA 1.456 57.455 56.100 -0.169 0.000 0.975 14 R CB -0.173 29.994 30.300 -0.221 0.000 0.866 14 R HN 0.492 nan 8.270 nan 0.000 0.446 15 H N -1.383 117.618 119.070 -0.114 0.000 2.536 15 H HA 0.120 4.673 4.556 -0.004 0.000 0.276 15 H C 0.862 176.086 175.328 -0.173 0.000 1.019 15 H CA 0.739 56.703 56.048 -0.141 0.000 1.159 15 H CB 0.740 30.400 29.762 -0.170 0.000 1.373 15 H HN 0.530 nan 8.280 nan 0.000 0.584 16 G N 1.373 110.129 108.800 -0.073 0.000 2.132 16 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.234 16 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.234 16 G C 0.888 175.720 174.900 -0.114 0.000 0.989 16 G CA 0.391 45.451 45.100 -0.066 0.000 0.676 16 G HN 0.378 nan 8.290 nan 0.000 0.522 17 L N 1.203 122.281 121.223 -0.241 0.000 2.446 17 L HA 0.332 4.670 4.340 -0.004 0.000 0.219 17 L C 1.282 178.021 176.870 -0.218 0.000 1.116 17 L CA 1.071 55.628 54.840 -0.472 0.000 0.844 17 L CB -0.008 41.552 42.059 -0.831 0.000 0.970 17 L HN 0.408 nan 8.230 nan 0.000 0.457 18 D N -0.701 119.674 120.400 -0.041 0.000 2.417 18 D HA -0.037 4.601 4.640 -0.004 0.000 0.250 18 D C 0.859 177.262 176.300 0.173 0.000 1.166 18 D CA 0.287 54.356 54.000 0.114 0.000 0.881 18 D CB 0.323 41.170 40.800 0.078 0.000 1.164 18 D HN 0.135 nan 8.370 nan 0.000 0.467 19 N N 1.688 120.543 118.700 0.258 0.000 2.713 19 N HA -0.295 4.443 4.740 -0.004 0.000 0.251 19 N C -1.126 174.526 175.510 0.236 0.000 1.117 19 N CA 0.464 53.645 53.050 0.217 0.000 0.770 19 N CB -1.958 36.594 38.487 0.108 0.000 1.137 19 N HN 0.598 nan 8.380 nan 0.000 0.566 20 Y N 1.807 122.239 120.300 0.219 0.000 2.632 20 Y HA 0.119 4.668 4.550 -0.001 0.000 0.329 20 Y C 1.251 177.344 175.900 0.322 0.000 1.174 20 Y CA 0.372 58.583 58.100 0.183 0.000 1.469 20 Y CB 0.441 38.925 38.460 0.039 0.000 1.242 20 Y HN 0.111 nan 8.280 nan 0.000 0.540 21 R N 3.933 124.251 120.500 -0.304 0.000 3.741 21 R HA -0.221 4.117 4.340 -0.004 0.000 0.292 21 R C 0.992 177.305 176.300 0.021 0.000 1.176 21 R CA 1.045 57.102 56.100 -0.072 0.000 0.794 21 R CB -2.094 28.307 30.300 0.169 0.000 1.213 21 R HN 1.429 nan 8.270 nan 0.000 0.494 22 G N -1.584 107.204 108.800 -0.020 0.000 2.176 22 G HA2 -0.369 3.589 3.960 -0.004 0.000 0.253 22 G HA3 -0.369 3.589 3.960 -0.004 0.000 0.253 22 G C -0.221 174.565 174.900 -0.190 0.000 0.979 22 G CA 0.451 45.471 45.100 -0.133 0.000 0.641 22 G HN 0.366 nan 8.290 nan 0.000 0.530 23 Y N 2.472 122.837 120.300 0.109 0.000 2.404 23 Y HA 0.523 5.072 4.550 -0.003 0.000 0.344 23 Y C 1.256 177.267 175.900 0.186 0.000 0.970 23 Y CA -0.244 57.881 58.100 0.043 0.000 1.180 23 Y CB 1.116 39.440 38.460 -0.226 0.000 1.138 23 Y HN 0.380 nan 8.280 nan 0.000 0.510 24 S N 2.493 118.322 115.700 0.216 0.000 2.576 24 S HA -0.035 4.433 4.470 -0.004 0.000 0.272 24 S C 1.130 175.914 174.600 0.306 0.000 1.352 24 S CA -0.726 57.608 58.200 0.223 0.000 1.021 24 S CB 0.752 64.043 63.200 0.151 0.000 0.887 24 S HN 0.772 nan 8.310 nan 0.000 0.542 25 L N 2.855 124.250 121.223 0.287 0.000 2.127 25 L HA 0.115 4.452 4.340 -0.004 0.000 0.211 25 L C 2.374 179.397 176.870 0.255 0.000 1.089 25 L CA 2.350 57.374 54.840 0.307 0.000 0.757 25 L CB -1.501 40.663 42.059 0.175 0.000 0.899 25 L HN 0.997 nan 8.230 nan 0.000 0.434 26 G N -0.575 108.356 108.800 0.220 0.000 2.469 26 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.220 26 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.220 26 G C 1.498 176.517 174.900 0.198 0.000 1.136 26 G CA 0.912 46.162 45.100 0.251 0.000 0.759 26 G HN 0.497 nan 8.290 nan 0.000 0.562 27 N N 0.221 119.007 118.700 0.144 0.000 2.104 27 N HA -0.125 4.613 4.740 -0.004 0.000 0.190 27 N C 2.008 177.403 175.510 -0.192 0.000 1.024 27 N CA 1.349 54.431 53.050 0.053 0.000 0.853 27 N CB -0.307 38.164 38.487 -0.027 0.000 1.008 27 N HN 0.610 nan 8.380 nan 0.000 0.424 28 W N 1.073 122.321 121.300 -0.085 0.000 2.418 28 W HA -0.018 4.642 4.660 -0.001 0.000 0.292 28 W C 2.354 178.738 176.519 -0.225 0.000 1.213 28 W CA 0.022 57.223 57.345 -0.241 0.000 1.283 28 W CB -0.648 28.676 29.460 -0.226 0.000 1.119 28 W HN -0.192 nan 8.180 nan 0.000 0.542 29 V N -0.445 119.508 119.914 0.065 0.000 2.358 29 V HA -0.325 3.793 4.120 -0.004 0.000 0.246 29 V C 2.162 178.081 176.094 -0.292 0.000 1.047 29 V CA 1.720 64.006 62.300 -0.023 0.000 1.035 29 V CB -1.128 30.740 31.823 0.075 0.000 0.658 29 V HN 0.422 nan 8.190 nan 0.000 0.452 30 c N 0.421 118.711 118.600 -0.516 0.000 2.429 30 c HA -0.088 4.480 4.570 -0.004 0.000 0.277 30 c C 3.091 176.881 174.090 -0.499 0.000 1.262 30 c CA 0.859 56.607 56.329 -0.969 0.000 1.733 30 c CB -1.191 40.982 42.510 -0.562 0.000 2.010 30 c HN 0.579 nan 8.230 nan 0.000 0.483 31 A N 0.404 123.098 122.820 -0.210 0.000 1.902 31 A HA 0.069 4.387 4.320 -0.004 0.000 0.217 31 A C 2.481 179.938 177.584 -0.211 0.000 1.181 31 A CA 2.311 54.257 52.037 -0.152 0.000 0.623 31 A CB -1.187 17.602 19.000 -0.353 0.000 0.818 31 A HN 0.855 nan 8.150 nan 0.000 0.443 32 A N -0.109 122.588 122.820 -0.205 0.000 1.933 32 A HA -0.141 4.177 4.320 -0.004 0.000 0.218 32 A C 2.055 179.478 177.584 -0.269 0.000 1.175 32 A CA 2.340 54.308 52.037 -0.115 0.000 0.628 32 A CB -0.409 18.608 19.000 0.028 0.000 0.814 32 A HN 0.509 nan 8.150 nan 0.000 0.444 33 K N -0.726 119.307 120.400 -0.612 0.000 2.032 33 K HA -0.108 4.210 4.320 -0.004 0.000 0.209 33 K C 1.215 177.313 176.600 -0.837 0.000 1.048 33 K CA 1.892 57.421 56.287 -1.263 0.000 0.927 33 K CB -0.540 30.892 32.500 -1.780 0.000 0.712 33 K HN 0.356 nan 8.250 nan 0.000 0.441 34 F N 1.006 120.747 119.950 -0.348 0.000 2.664 34 F HA 0.173 4.698 4.527 -0.004 0.000 0.296 34 F C 1.989 177.723 175.800 -0.110 0.000 1.125 34 F CA 0.376 58.258 58.000 -0.195 0.000 1.444 34 F CB 0.001 38.916 39.000 -0.142 0.000 1.114 34 F HN 0.056 nan 8.300 nan 0.000 0.576 35 E N -0.178 120.044 120.200 0.037 0.000 2.076 35 E HA -0.070 4.278 4.350 -0.004 0.000 0.190 35 E C 1.882 178.500 176.600 0.031 0.000 0.979 35 E CA 1.617 58.060 56.400 0.071 0.000 0.807 35 E CB -0.253 29.502 29.700 0.091 0.000 0.761 35 E HN 0.396 nan 8.360 nan 0.000 0.454 36 S N -0.895 114.787 115.700 -0.030 0.000 2.817 36 S HA 0.100 4.568 4.470 -0.004 0.000 0.262 36 S C 0.446 175.012 174.600 -0.057 0.000 1.051 36 S CA 0.093 58.287 58.200 -0.010 0.000 1.185 36 S CB 0.177 63.400 63.200 0.038 0.000 1.152 36 S HN 0.045 nan 8.310 nan 0.000 0.653 37 N N 1.271 119.848 118.700 -0.205 0.000 2.708 37 N HA -0.227 4.511 4.740 -0.004 0.000 0.249 37 N C -0.407 174.999 175.510 -0.174 0.000 1.097 37 N CA 0.962 53.817 53.050 -0.326 0.000 0.710 37 N CB -2.226 36.176 38.487 -0.142 0.000 1.032 37 N HN 0.587 nan 8.380 nan 0.000 0.551 38 F N -3.843 116.089 119.950 -0.031 0.000 2.953 38 F HA -0.261 4.264 4.527 -0.005 0.000 0.292 38 F C 0.793 176.662 175.800 0.115 0.000 0.747 38 F CA 0.637 58.650 58.000 0.023 0.000 1.222 38 F CB -2.110 36.923 39.000 0.056 0.000 1.457 38 F HN 0.387 nan 8.300 nan 0.000 0.383 39 N N 1.071 119.903 118.700 0.221 0.000 2.439 39 N HA 0.251 4.989 4.740 -0.004 0.000 0.249 39 N C 1.245 176.852 175.510 0.162 0.000 1.003 39 N CA 0.730 53.887 53.050 0.177 0.000 0.942 39 N CB 1.195 39.746 38.487 0.108 0.000 1.115 39 N HN 0.240 nan 8.380 nan 0.000 0.505 40 T N 0.811 115.480 114.554 0.192 0.000 2.929 40 T HA -0.134 4.214 4.350 -0.004 0.000 0.271 40 T C 1.001 175.774 174.700 0.122 0.000 1.085 40 T CA 1.211 63.408 62.100 0.162 0.000 1.125 40 T CB -0.056 68.920 68.868 0.181 0.000 0.874 40 T HN 0.573 nan 8.240 nan 0.000 0.494 41 Q N 0.831 120.693 119.800 0.104 0.000 2.360 41 Q HA 0.463 4.801 4.340 -0.004 0.000 0.202 41 Q C 0.820 176.868 176.000 0.081 0.000 0.915 41 Q CA -0.204 55.653 55.803 0.091 0.000 0.943 41 Q CB 0.117 28.898 28.738 0.070 0.000 1.064 41 Q HN 0.697 nan 8.270 nan 0.000 0.511 42 A N 1.912 124.778 122.820 0.076 0.000 2.546 42 A HA 0.210 4.528 4.320 -0.004 0.000 0.243 42 A C 0.467 178.064 177.584 0.023 0.000 1.063 42 A CA 0.418 52.484 52.037 0.048 0.000 0.757 42 A CB 0.041 19.071 19.000 0.050 0.000 0.991 42 A HN 0.248 nan 8.150 nan 0.000 0.503 43 T N 0.492 115.028 114.554 -0.030 0.000 2.906 43 T HA 0.713 5.061 4.350 -0.004 0.000 0.295 43 T C -0.893 173.734 174.700 -0.121 0.000 1.061 43 T CA -1.088 60.926 62.100 -0.143 0.000 1.000 43 T CB 1.636 70.394 68.868 -0.184 0.000 1.103 43 T HN 0.562 nan 8.240 nan 0.000 0.486 44 N N 0.897 119.494 118.700 -0.172 0.000 2.425 44 N HA 0.355 5.093 4.740 -0.004 0.000 0.289 44 N C -1.347 174.092 175.510 -0.119 0.000 1.074 44 N CA -0.702 52.288 53.050 -0.100 0.000 0.905 44 N CB 2.882 41.341 38.487 -0.046 0.000 1.586 44 N HN 0.581 nan 8.380 nan 0.000 0.490 45 R N 1.320 121.770 120.500 -0.084 0.000 2.340 45 R HA 0.280 4.618 4.340 -0.004 0.000 0.300 45 R C -0.415 175.864 176.300 -0.036 0.000 1.069 45 R CA -0.110 55.951 56.100 -0.065 0.000 0.984 45 R CB 0.147 30.420 30.300 -0.045 0.000 1.003 45 R HN 0.527 nan 8.270 nan 0.000 0.459 46 N N 0.482 119.166 118.700 -0.027 0.000 2.515 46 N HA 0.072 4.810 4.740 -0.004 0.000 0.279 46 N C 0.819 176.323 175.510 -0.010 0.000 1.164 46 N CA 0.025 53.069 53.050 -0.011 0.000 0.982 46 N CB 1.313 39.799 38.487 -0.001 0.000 1.170 46 N HN 0.748 nan 8.380 nan 0.000 0.474 47 T N -1.855 112.696 114.554 -0.006 0.000 2.685 47 T HA -0.293 4.055 4.350 -0.004 0.000 0.268 47 T C 1.165 175.859 174.700 -0.010 0.000 1.034 47 T CA 1.827 63.924 62.100 -0.006 0.000 1.149 47 T CB -0.454 68.413 68.868 -0.002 0.000 0.860 47 T HN 0.735 nan 8.240 nan 0.000 0.449 48 D N 1.132 121.525 120.400 -0.011 0.000 2.363 48 D HA 0.232 4.870 4.640 -0.004 0.000 0.226 48 D C 1.675 177.959 176.300 -0.026 0.000 1.020 48 D CA 0.715 54.703 54.000 -0.019 0.000 0.892 48 D CB -0.803 39.984 40.800 -0.023 0.000 0.900 48 D HN 0.739 nan 8.370 nan 0.000 0.531 49 G N -0.050 108.738 108.800 -0.020 0.000 2.217 49 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.246 49 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.246 49 G C 0.498 175.389 174.900 -0.014 0.000 0.990 49 G CA 0.476 45.566 45.100 -0.018 0.000 0.627 49 G HN 0.858 nan 8.290 nan 0.000 0.522 50 S N -0.334 115.356 115.700 -0.017 0.000 2.608 50 S HA 0.701 5.169 4.470 -0.004 0.000 0.261 50 S C 0.063 174.664 174.600 0.001 0.000 1.314 50 S CA 0.828 59.029 58.200 0.002 0.000 0.992 50 S CB 1.862 65.059 63.200 -0.006 0.000 0.935 50 S HN 0.742 nan 8.310 nan 0.000 0.564 51 T N 1.276 115.847 114.554 0.027 0.000 2.900 51 T HA 0.487 4.835 4.350 -0.004 0.000 0.295 51 T C -1.612 173.004 174.700 -0.140 0.000 1.044 51 T CA -0.708 61.315 62.100 -0.129 0.000 0.995 51 T CB 1.446 70.156 68.868 -0.262 0.000 1.072 51 T HN 0.627 nan 8.240 nan 0.000 0.473 52 D N 1.423 121.688 120.400 -0.225 0.000 2.168 52 D HA 0.447 5.085 4.640 -0.004 0.000 0.246 52 D C -0.983 175.163 176.300 -0.257 0.000 1.050 52 D CA -0.015 53.938 54.000 -0.078 0.000 0.857 52 D CB 1.003 41.809 40.800 0.010 0.000 1.169 52 D HN 0.413 nan 8.370 nan 0.000 0.453 53 Y N 0.348 120.704 120.300 0.093 0.000 2.391 53 Y HA 0.539 5.094 4.550 0.009 0.000 0.341 53 Y C 1.035 176.984 175.900 0.083 0.000 0.965 53 Y CA -0.433 57.714 58.100 0.079 0.000 1.067 53 Y CB 2.219 40.723 38.460 0.072 0.000 1.199 53 Y HN 0.643 nan 8.280 nan 0.000 0.450 54 G N 1.841 110.762 108.800 0.202 0.000 2.660 54 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.247 54 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.247 54 G C 0.668 175.638 174.900 0.116 0.000 1.328 54 G CA -0.384 44.808 45.100 0.153 0.000 0.884 54 G HN 1.011 nan 8.290 nan 0.000 0.531 55 I N -1.791 118.831 120.570 0.085 0.000 2.454 55 I HA 0.092 4.260 4.170 -0.004 0.000 0.254 55 I C 1.916 178.058 176.117 0.041 0.000 1.156 55 I CA 1.816 63.149 61.300 0.056 0.000 1.433 55 I CB -0.452 37.545 38.000 -0.005 0.000 1.082 55 I HN 0.323 nan 8.210 nan 0.000 0.432 56 L N 0.991 122.260 121.223 0.078 0.000 2.857 56 L HA 0.238 4.576 4.340 -0.004 0.000 0.249 56 L C 0.055 177.124 176.870 0.332 0.000 1.172 56 L CA -0.076 54.846 54.840 0.137 0.000 0.980 56 L CB 0.046 42.163 42.059 0.096 0.000 1.299 56 L HN 0.214 nan 8.230 nan 0.000 0.535 57 Q N 1.027 120.966 119.800 0.232 0.000 2.452 57 Q HA -0.180 4.158 4.340 -0.004 0.000 0.318 57 Q C -0.173 175.975 176.000 0.247 0.000 1.386 57 Q CA 0.944 56.875 55.803 0.213 0.000 0.872 57 Q CB -1.647 27.200 28.738 0.182 0.000 1.151 57 Q HN 0.500 nan 8.270 nan 0.000 0.417 58 I N 0.953 121.680 120.570 0.262 0.000 2.496 58 I HA 0.044 4.212 4.170 -0.004 0.000 0.285 58 I C 1.141 177.449 176.117 0.317 0.000 1.080 58 I CA 0.167 61.607 61.300 0.233 0.000 1.404 58 I CB 0.592 38.703 38.000 0.185 0.000 1.403 58 I HN 0.191 nan 8.210 nan 0.000 0.539 59 N N 2.953 121.868 118.700 0.358 0.000 2.455 59 N HA 0.070 4.808 4.740 -0.004 0.000 0.280 59 N C 1.072 176.786 175.510 0.340 0.000 1.055 59 N CA -0.359 52.890 53.050 0.331 0.000 0.961 59 N CB 1.017 39.670 38.487 0.277 0.000 1.121 59 N HN 0.679 nan 8.380 nan 0.000 0.476 60 S N 3.184 119.048 115.700 0.272 0.000 2.507 60 S HA -0.069 4.399 4.470 -0.004 0.000 0.235 60 S C 1.767 176.360 174.600 -0.011 0.000 0.988 60 S CA 0.192 58.491 58.200 0.166 0.000 0.944 60 S CB -0.076 63.257 63.200 0.221 0.000 0.762 60 S HN 0.585 nan 8.310 nan 0.000 0.526 61 R N -0.074 120.382 120.500 -0.073 0.000 2.105 61 R HA -0.040 4.298 4.340 -0.004 0.000 0.239 61 R C 1.088 176.973 176.300 -0.691 0.000 1.135 61 R CA 1.715 57.605 56.100 -0.351 0.000 0.967 61 R CB -0.251 29.871 30.300 -0.296 0.000 0.861 61 R HN 0.697 nan 8.270 nan 0.000 0.442 62 W N -2.977 118.120 121.300 -0.339 0.000 3.097 62 W HA 0.096 4.752 4.660 -0.007 0.000 0.245 62 W C 1.318 177.439 176.519 -0.663 0.000 1.120 62 W CA -0.671 56.240 57.345 -0.723 0.000 1.468 62 W CB -0.133 28.456 29.460 -1.451 0.000 0.851 62 W HN 0.005 nan 8.180 nan 0.000 0.692 63 W N -0.357 121.064 121.300 0.201 0.000 2.901 63 W HA 0.276 4.929 4.660 -0.011 0.000 0.281 63 W C 0.614 177.170 176.519 0.062 0.000 1.167 63 W CA -0.121 57.303 57.345 0.131 0.000 1.506 63 W CB 0.099 29.620 29.460 0.100 0.000 0.985 63 W HN -0.312 nan 8.180 nan 0.000 0.590 64 c N -0.866 117.855 118.600 0.202 0.000 3.241 64 c HA 0.669 5.237 4.570 -0.004 0.000 0.312 64 c C -0.702 173.389 174.090 0.003 0.000 1.350 64 c CA -1.328 55.048 56.329 0.078 0.000 1.415 64 c CB 1.008 43.532 42.510 0.023 0.000 1.770 64 c HN 0.139 nan 8.230 nan 0.000 0.466 65 N N 0.765 119.443 118.700 -0.038 0.000 2.419 65 N HA 0.522 5.260 4.740 -0.004 0.000 0.277 65 N C 0.077 175.534 175.510 -0.089 0.000 1.006 65 N CA -0.045 52.974 53.050 -0.052 0.000 0.923 65 N CB 1.123 39.587 38.487 -0.038 0.000 1.140 65 N HN 0.868 nan 8.380 nan 0.000 0.488 66 D N 1.973 122.339 120.400 -0.058 0.000 2.500 66 D HA 0.188 4.826 4.640 -0.004 0.000 0.217 66 D C 1.044 177.342 176.300 -0.004 0.000 1.159 66 D CA 0.230 54.205 54.000 -0.042 0.000 0.828 66 D CB -0.346 40.474 40.800 0.034 0.000 1.039 66 D HN 0.694 nan 8.370 nan 0.000 0.512 67 G N 2.088 110.880 108.800 -0.015 0.000 2.168 67 G HA2 -0.380 3.578 3.960 -0.004 0.000 0.263 67 G HA3 -0.380 3.578 3.960 -0.004 0.000 0.263 67 G C 0.754 175.651 174.900 -0.005 0.000 0.977 67 G CA 0.572 45.665 45.100 -0.012 0.000 0.659 67 G HN 0.687 nan 8.290 nan 0.000 0.533 68 R N -1.296 119.208 120.500 0.005 0.000 2.599 68 R HA 0.445 4.783 4.340 -0.004 0.000 0.451 68 R C -0.393 175.906 176.300 -0.001 0.000 0.988 68 R CA 0.156 56.260 56.100 0.006 0.000 1.085 68 R CB -0.106 30.208 30.300 0.024 0.000 1.452 68 R HN 0.135 nan 8.270 nan 0.000 0.596 69 T N 2.035 116.576 114.554 -0.021 0.000 3.317 69 T HA 0.322 4.670 4.350 -0.004 0.000 0.361 69 T C -2.654 171.997 174.700 -0.082 0.000 1.499 69 T CA -1.384 60.688 62.100 -0.046 0.000 1.529 69 T CB 1.470 70.310 68.868 -0.047 0.000 0.997 69 T HN 0.015 nan 8.240 nan 0.000 0.624 70 P HA 0.209 nan 4.420 nan 0.000 0.261 70 P C 1.179 178.409 177.300 -0.117 0.000 1.173 70 P CA 1.226 64.278 63.100 -0.080 0.000 0.760 70 P CB 0.276 31.939 31.700 -0.061 0.000 0.783 71 G N 1.926 110.653 108.800 -0.123 0.000 2.179 71 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.260 71 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.260 71 G C 0.446 175.198 174.900 -0.248 0.000 0.977 71 G CA 0.315 45.322 45.100 -0.155 0.000 0.641 71 G HN 0.813 nan 8.290 nan 0.000 0.533 72 S N -0.115 115.431 115.700 -0.258 0.000 2.614 72 S HA 0.784 5.252 4.470 -0.004 0.000 0.265 72 S C 0.696 175.107 174.600 -0.315 0.000 1.303 72 S CA -0.334 57.643 58.200 -0.373 0.000 1.000 72 S CB 1.727 64.761 63.200 -0.277 0.000 0.935 72 S HN 0.474 nan 8.310 nan 0.000 0.551 73 R N 0.796 121.062 120.500 -0.389 0.000 2.810 73 R HA 0.466 4.804 4.340 -0.004 0.000 0.245 73 R C -0.580 175.662 176.300 -0.098 0.000 1.168 73 R CA -0.814 55.179 56.100 -0.179 0.000 1.096 73 R CB 0.100 30.372 30.300 -0.046 0.000 1.259 73 R HN 0.815 nan 8.270 nan 0.000 0.518 74 N N 1.018 119.706 118.700 -0.021 0.000 2.703 74 N HA 0.164 4.902 4.740 -0.004 0.000 0.283 74 N C 0.226 175.783 175.510 0.078 0.000 1.851 74 N CA -0.002 53.065 53.050 0.029 0.000 0.826 74 N CB 0.024 38.518 38.487 0.010 0.000 1.239 74 N HN 0.489 nan 8.380 nan 0.000 0.495 75 L N -0.716 120.573 121.223 0.111 0.000 2.291 75 L HA 0.009 4.347 4.340 -0.004 0.000 0.214 75 L C 1.349 178.367 176.870 0.247 0.000 1.120 75 L CA 0.691 55.626 54.840 0.160 0.000 0.799 75 L CB -0.091 42.024 42.059 0.094 0.000 0.925 75 L HN 0.429 nan 8.230 nan 0.000 0.446 76 c N 0.127 118.897 118.600 0.283 0.000 2.626 76 c HA 0.108 4.675 4.570 -0.004 0.000 0.266 76 c C 0.918 175.070 174.090 0.105 0.000 1.317 76 c CA -0.685 55.760 56.329 0.194 0.000 1.716 76 c CB -1.569 41.054 42.510 0.188 0.000 1.819 76 c HN 0.602 nan 8.230 nan 0.000 0.578 77 N N 1.831 120.585 118.700 0.089 0.000 2.688 77 N HA -0.191 4.547 4.740 -0.004 0.000 0.258 77 N C -0.571 174.958 175.510 0.031 0.000 1.016 77 N CA 1.514 54.593 53.050 0.050 0.000 0.747 77 N CB -1.350 37.163 38.487 0.043 0.000 0.895 77 N HN 0.776 nan 8.380 nan 0.000 0.543 78 I N -4.219 116.366 120.570 0.026 0.000 2.913 78 I HA 0.638 4.806 4.170 -0.004 0.000 0.302 78 I C -2.734 173.367 176.117 -0.026 0.000 1.246 78 I CA -2.367 58.934 61.300 0.000 0.000 1.010 78 I CB 2.913 40.913 38.000 0.001 0.000 1.259 78 I HN -0.284 nan 8.210 nan 0.000 0.434 79 P HA 0.138 nan 4.420 nan 0.000 0.271 79 P C 0.517 177.727 177.300 -0.151 0.000 1.216 79 P CA -0.126 62.923 63.100 -0.087 0.000 0.776 79 P CB 1.294 32.953 31.700 -0.068 0.000 0.881 80 c N 1.792 120.223 118.600 -0.282 0.000 2.411 80 c HA -0.136 4.432 4.570 -0.004 0.000 0.279 80 c C 2.972 176.784 174.090 -0.464 0.000 1.288 80 c CA 1.816 57.810 56.329 -0.558 0.000 1.764 80 c CB -1.896 39.851 42.510 -1.272 0.000 1.974 80 c HN 0.725 nan 8.230 nan 0.000 0.498 81 S N 1.855 117.386 115.700 -0.281 0.000 2.419 81 S HA -0.129 4.339 4.470 -0.004 0.000 0.235 81 S C 1.887 176.454 174.600 -0.055 0.000 1.019 81 S CA 1.357 59.489 58.200 -0.112 0.000 0.982 81 S CB -0.497 62.671 63.200 -0.054 0.000 0.789 81 S HN 0.658 nan 8.310 nan 0.000 0.490 82 A N 1.475 124.256 122.820 -0.066 0.000 2.121 82 A HA 0.253 4.571 4.320 -0.004 0.000 0.218 82 A C 2.060 179.636 177.584 -0.014 0.000 1.154 82 A CA 0.885 52.904 52.037 -0.031 0.000 0.679 82 A CB -0.695 18.287 19.000 -0.032 0.000 0.795 82 A HN 0.587 nan 8.150 nan 0.000 0.458 83 L N -0.775 120.440 121.223 -0.013 0.000 2.599 83 L HA 0.105 4.443 4.340 -0.004 0.000 0.230 83 L C 1.343 178.259 176.870 0.077 0.000 1.141 83 L CA 0.152 55.012 54.840 0.034 0.000 0.877 83 L CB -0.078 42.025 42.059 0.073 0.000 1.009 83 L HN 0.357 nan 8.230 nan 0.000 0.447 84 L N -1.825 119.443 121.223 0.074 0.000 2.693 84 L HA 0.157 4.494 4.340 -0.004 0.000 0.235 84 L C 1.299 178.213 176.870 0.074 0.000 1.127 84 L CA -0.137 54.762 54.840 0.099 0.000 0.914 84 L CB 0.340 42.468 42.059 0.116 0.000 1.193 84 L HN 0.075 nan 8.230 nan 0.000 0.502 85 S N 0.043 115.774 115.700 0.052 0.000 2.573 85 S HA -0.022 4.446 4.470 -0.004 0.000 0.277 85 S C 1.574 176.212 174.600 0.064 0.000 1.346 85 S CA 0.258 58.483 58.200 0.042 0.000 1.034 85 S CB 1.082 64.295 63.200 0.021 0.000 0.879 85 S HN 0.403 nan 8.310 nan 0.000 0.528 86 S N 1.870 117.599 115.700 0.049 0.000 2.423 86 S HA -0.067 4.401 4.470 -0.004 0.000 0.231 86 S C 0.546 175.208 174.600 0.104 0.000 1.014 86 S CA 0.585 58.817 58.200 0.053 0.000 0.965 86 S CB -0.347 62.845 63.200 -0.014 0.000 0.785 86 S HN 0.815 nan 8.310 nan 0.000 0.495 87 D N 1.982 122.423 120.400 0.067 0.000 2.295 87 D HA 0.150 4.788 4.640 -0.004 0.000 0.248 87 D C 1.002 177.298 176.300 -0.006 0.000 1.154 87 D CA -0.572 53.463 54.000 0.059 0.000 0.857 87 D CB 0.927 41.750 40.800 0.038 0.000 1.117 87 D HN 0.474 nan 8.370 nan 0.000 0.468 88 I N 1.057 121.576 120.570 -0.084 0.000 3.735 88 I HA 0.003 4.171 4.170 -0.004 0.000 0.310 88 I C 1.200 177.097 176.117 -0.367 0.000 1.270 88 I CA -0.286 60.884 61.300 -0.216 0.000 1.207 88 I CB -0.160 37.660 38.000 -0.301 0.000 1.013 88 I HN 0.098 nan 8.210 nan 0.000 0.452 89 T N 1.923 116.245 114.554 -0.386 0.000 2.635 89 T HA -0.238 4.110 4.350 -0.004 0.000 0.267 89 T C 2.161 176.746 174.700 -0.192 0.000 1.040 89 T CA 2.221 64.122 62.100 -0.332 0.000 1.156 89 T CB -0.280 68.529 68.868 -0.098 0.000 0.863 89 T HN 0.658 nan 8.240 nan 0.000 0.430 90 A N 1.120 123.868 122.820 -0.120 0.000 1.902 90 A HA -0.104 4.214 4.320 -0.004 0.000 0.217 90 A C 2.642 180.171 177.584 -0.093 0.000 1.181 90 A CA 2.070 54.059 52.037 -0.080 0.000 0.623 90 A CB -0.917 18.056 19.000 -0.045 0.000 0.818 90 A HN 0.444 nan 8.150 nan 0.000 0.443 91 S N -0.558 115.079 115.700 -0.105 0.000 2.368 91 S HA -0.117 4.351 4.470 -0.004 0.000 0.225 91 S C 1.901 176.402 174.600 -0.166 0.000 1.030 91 S CA 1.375 59.517 58.200 -0.096 0.000 0.999 91 S CB -0.413 62.740 63.200 -0.079 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.889 122.648 119.914 -0.259 0.000 2.295 92 V HA -0.171 3.947 4.120 -0.004 0.000 0.246 92 V C 2.127 178.032 176.094 -0.316 0.000 1.049 92 V CA 1.596 63.687 62.300 -0.349 0.000 1.024 92 V CB -0.788 30.803 31.823 -0.385 0.000 0.648 92 V HN 0.414 nan 8.190 nan 0.000 0.447 93 N N -0.613 117.953 118.700 -0.223 0.000 2.166 93 N HA -0.181 4.557 4.740 -0.004 0.000 0.186 93 N C 1.830 177.246 175.510 -0.155 0.000 1.019 93 N CA 1.762 54.705 53.050 -0.179 0.000 0.856 93 N CB -0.862 37.563 38.487 -0.103 0.000 0.993 93 N HN 0.552 nan 8.380 nan 0.000 0.426 94 c N 0.781 119.307 118.600 -0.123 0.000 2.466 94 c HA 0.178 4.745 4.570 -0.004 0.000 0.278 94 c C 2.746 176.727 174.090 -0.182 0.000 1.288 94 c CA 0.878 57.143 56.329 -0.108 0.000 1.722 94 c CB -1.215 41.267 42.510 -0.047 0.000 2.017 94 c HN 0.470 nan 8.230 nan 0.000 0.488 95 A N 0.384 123.123 122.820 -0.136 0.000 1.940 95 A HA -0.209 4.109 4.320 -0.004 0.000 0.219 95 A C 2.156 179.696 177.584 -0.073 0.000 1.176 95 A CA 1.903 53.943 52.037 0.004 0.000 0.631 95 A CB -0.566 18.411 19.000 -0.038 0.000 0.814 95 A HN 0.771 nan 8.150 nan 0.000 0.446 96 K N -0.475 119.745 120.400 -0.300 0.000 2.097 96 K HA -0.139 4.179 4.320 -0.004 0.000 0.206 96 K C 2.166 178.741 176.600 -0.041 0.000 1.049 96 K CA 1.559 57.627 56.287 -0.365 0.000 0.933 96 K CB -0.113 31.949 32.500 -0.729 0.000 0.717 96 K HN 0.484 nan 8.250 nan 0.000 0.442 97 K N 1.117 121.458 120.400 -0.098 0.000 2.062 97 K HA -0.059 4.259 4.320 -0.004 0.000 0.205 97 K C 2.015 178.515 176.600 -0.167 0.000 1.051 97 K CA 0.948 57.207 56.287 -0.047 0.000 0.941 97 K CB 0.028 32.526 32.500 -0.003 0.000 0.719 97 K HN 0.043 nan 8.250 nan 0.000 0.440 98 I N 0.333 120.614 120.570 -0.482 0.000 2.179 98 I HA -0.249 3.918 4.170 -0.004 0.000 0.242 98 I C 2.217 178.184 176.117 -0.249 0.000 1.088 98 I CA 0.936 61.778 61.300 -0.764 0.000 1.357 98 I CB -0.206 37.123 38.000 -1.120 0.000 1.051 98 I HN 0.019 nan 8.210 nan 0.000 0.409 99 V N 0.025 119.967 119.914 0.047 0.000 3.305 99 V HA -0.123 3.995 4.120 -0.004 0.000 0.269 99 V C 1.922 178.120 176.094 0.173 0.000 1.157 99 V CA 1.698 64.110 62.300 0.186 0.000 1.157 99 V CB -0.168 31.926 31.823 0.452 0.000 0.772 99 V HN 0.367 nan 8.190 nan 0.000 0.498 100 S N -0.671 115.121 115.700 0.153 0.000 2.556 100 S HA -0.002 4.466 4.470 -0.004 0.000 0.216 100 S C 1.376 176.025 174.600 0.082 0.000 0.970 100 S CA 0.576 58.855 58.200 0.131 0.000 0.912 100 S CB 0.075 63.367 63.200 0.154 0.000 0.790 100 S HN 0.747 nan 8.310 nan 0.000 0.504 101 D N 0.966 121.404 120.400 0.063 0.000 2.348 101 D HA 0.109 4.747 4.640 -0.004 0.000 0.216 101 D C 1.448 177.765 176.300 0.027 0.000 0.970 101 D CA 1.212 55.251 54.000 0.066 0.000 0.889 101 D CB -0.043 40.836 40.800 0.132 0.000 0.912 101 D HN 0.434 nan 8.370 nan 0.000 0.524 102 G N -0.513 108.304 108.800 0.029 0.000 3.345 102 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.199 102 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.199 102 G C 0.824 175.744 174.900 0.034 0.000 1.057 102 G CA -0.138 44.976 45.100 0.023 0.000 0.865 102 G HN 0.165 nan 8.290 nan 0.000 0.449 103 N N 1.880 120.596 118.700 0.026 0.000 2.214 103 N HA 0.394 5.131 4.740 -0.004 0.000 0.214 103 N C 1.454 176.996 175.510 0.054 0.000 1.132 103 N CA 1.340 54.416 53.050 0.043 0.000 0.856 103 N CB 1.002 39.508 38.487 0.032 0.000 1.020 103 N HN 1.174 nan 8.380 nan 0.000 0.509 104 G N 1.847 110.678 108.800 0.051 0.000 2.566 104 G HA2 -0.351 3.606 3.960 -0.004 0.000 0.280 104 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.280 104 G C 0.796 175.582 174.900 -0.190 0.000 1.225 104 G CA 0.322 45.444 45.100 0.037 0.000 0.966 104 G HN 0.259 nan 8.290 nan 0.000 0.560 105 M N 1.634 120.839 119.600 -0.659 0.000 2.659 105 M HA 0.040 4.518 4.480 -0.004 0.000 0.243 105 M C 1.965 178.119 176.300 -0.244 0.000 1.111 105 M CA 0.495 55.268 55.300 -0.879 0.000 1.070 105 M CB -0.359 30.735 32.600 -2.510 0.000 1.525 105 M HN 0.474 nan 8.290 nan 0.000 0.517 106 N N 1.063 119.780 118.700 0.029 0.000 2.520 106 N HA -0.067 4.671 4.740 -0.004 0.000 0.185 106 N C 1.660 177.255 175.510 0.140 0.000 1.068 106 N CA 0.981 54.198 53.050 0.277 0.000 0.911 106 N CB -0.015 38.616 38.487 0.240 0.000 0.961 106 N HN 0.352 nan 8.380 nan 0.000 0.446 107 A N 0.718 123.524 122.820 -0.023 0.000 2.032 107 A HA -0.134 4.184 4.320 -0.004 0.000 0.221 107 A C 0.740 178.181 177.584 -0.239 0.000 1.165 107 A CA 0.699 52.605 52.037 -0.218 0.000 0.645 107 A CB -0.319 18.352 19.000 -0.548 0.000 0.807 107 A HN 0.331 nan 8.150 nan 0.000 0.453 108 W N 0.271 121.580 121.300 0.015 0.000 2.317 108 W HA 0.376 5.032 4.660 -0.007 0.000 0.327 108 W C 0.767 177.373 176.519 0.145 0.000 1.036 108 W CA -0.947 56.438 57.345 0.066 0.000 1.419 108 W CB 0.661 30.140 29.460 0.032 0.000 1.253 108 W HN -0.010 nan 8.180 nan 0.000 0.392 109 V N 3.770 123.836 119.914 0.253 0.000 2.278 109 V HA -0.385 3.733 4.120 -0.004 0.000 0.251 109 V C 2.330 178.531 176.094 0.178 0.000 1.062 109 V CA 2.934 65.343 62.300 0.182 0.000 1.038 109 V CB -0.910 30.982 31.823 0.116 0.000 0.646 109 V HN 0.683 nan 8.190 nan 0.000 0.447 110 A N -1.650 121.294 122.820 0.207 0.000 1.969 110 A HA -0.268 4.050 4.320 -0.004 0.000 0.218 110 A C 1.905 179.586 177.584 0.161 0.000 1.169 110 A CA 1.780 53.904 52.037 0.145 0.000 0.635 110 A CB -0.824 18.278 19.000 0.171 0.000 0.810 110 A HN 0.769 nan 8.150 nan 0.000 0.445 111 W N 0.645 121.994 121.300 0.083 0.000 2.355 111 W HA -0.183 4.476 4.660 -0.002 0.000 0.309 111 W C 2.406 178.938 176.519 0.023 0.000 1.206 111 W CA 2.067 59.422 57.345 0.017 0.000 1.284 111 W CB -0.215 29.214 29.460 -0.051 0.000 1.145 111 W HN 0.290 nan 8.180 nan 0.000 0.502 112 R N 0.182 120.766 120.500 0.140 0.000 2.091 112 R HA -0.191 4.147 4.340 -0.004 0.000 0.238 112 R C 1.772 177.946 176.300 -0.210 0.000 1.136 112 R CA 1.982 58.021 56.100 -0.102 0.000 0.959 112 R CB -0.580 29.803 30.300 0.139 0.000 0.856 112 R HN 0.155 nan 8.270 nan 0.000 0.437 113 N N -0.113 118.521 118.700 -0.111 0.000 2.416 113 N HA -0.024 4.714 4.740 -0.004 0.000 0.177 113 N C 0.897 176.293 175.510 -0.191 0.000 1.036 113 N CA 0.874 53.847 53.050 -0.127 0.000 0.901 113 N CB 0.302 38.742 38.487 -0.078 0.000 0.976 113 N HN 0.308 nan 8.380 nan 0.000 0.444 114 R N -1.786 118.575 120.500 -0.230 0.000 2.517 114 R HA 0.330 4.668 4.340 -0.004 0.000 0.265 114 R C 0.943 177.141 176.300 -0.171 0.000 0.921 114 R CA 0.042 55.976 56.100 -0.277 0.000 1.054 114 R CB 0.478 30.451 30.300 -0.546 0.000 1.340 114 R HN 0.109 nan 8.270 nan 0.000 0.551 115 c N 0.657 119.083 118.600 -0.289 0.000 2.478 115 c HA 0.183 4.751 4.570 -0.004 0.000 0.397 115 c C 1.008 174.791 174.090 -0.512 0.000 1.360 115 c CA -0.436 55.715 56.329 -0.297 0.000 2.191 115 c CB 0.141 42.449 42.510 -0.336 0.000 2.654 115 c HN 0.264 nan 8.230 nan 0.000 0.548 116 K N 1.277 121.064 120.400 -1.020 0.000 2.472 116 K HA 0.295 4.613 4.320 -0.004 0.000 0.280 116 K C 1.176 177.559 176.600 -0.363 0.000 1.028 116 K CA 1.271 56.989 56.287 -0.948 0.000 1.045 116 K CB -0.157 31.614 32.500 -1.215 0.000 0.902 116 K HN 0.634 nan 8.250 nan 0.000 0.478 117 G N 2.516 111.212 108.800 -0.175 0.000 2.212 117 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.266 117 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.266 117 G C 0.278 175.153 174.900 -0.042 0.000 0.978 117 G CA 0.792 45.848 45.100 -0.073 0.000 0.632 117 G HN 0.879 nan 8.290 nan 0.000 0.537 118 T N -1.964 112.567 114.554 -0.040 0.000 2.824 118 T HA 0.491 4.839 4.350 -0.004 0.000 0.277 118 T C 0.236 174.972 174.700 0.061 0.000 0.975 118 T CA 0.376 62.486 62.100 0.018 0.000 0.966 118 T CB 1.605 70.506 68.868 0.055 0.000 1.054 118 T HN 0.137 nan 8.240 nan 0.000 0.533 119 D N 0.960 121.397 120.400 0.062 0.000 2.600 119 D HA 0.082 4.720 4.640 -0.004 0.000 0.226 119 D C 1.559 177.927 176.300 0.112 0.000 1.119 119 D CA -0.328 53.708 54.000 0.060 0.000 1.051 119 D CB -0.668 40.141 40.800 0.014 0.000 1.106 119 D HN 0.509 nan 8.370 nan 0.000 0.491 120 V N 0.648 120.674 119.914 0.188 0.000 2.913 120 V HA -0.152 3.966 4.120 -0.004 0.000 0.260 120 V C 2.021 178.299 176.094 0.307 0.000 1.098 120 V CA 0.978 63.489 62.300 0.351 0.000 1.121 120 V CB -0.464 31.546 31.823 0.311 0.000 0.714 120 V HN 0.390 nan 8.190 nan 0.000 0.487 121 Q N 1.212 121.109 119.800 0.162 0.000 2.291 121 Q HA -0.128 4.210 4.340 -0.004 0.000 0.205 121 Q C 2.206 178.249 176.000 0.071 0.000 0.970 121 Q CA 1.829 57.705 55.803 0.121 0.000 0.876 121 Q CB -0.287 28.497 28.738 0.075 0.000 0.935 121 Q HN 0.739 nan 8.270 nan 0.000 0.455 122 A N -0.211 122.599 122.820 -0.017 0.000 1.986 122 A HA -0.191 4.127 4.320 -0.004 0.000 0.220 122 A C 1.594 179.059 177.584 -0.198 0.000 1.171 122 A CA 1.296 53.233 52.037 -0.166 0.000 0.640 122 A CB -1.197 17.617 19.000 -0.311 0.000 0.811 122 A HN 0.577 nan 8.150 nan 0.000 0.451 123 W N 0.000 121.335 121.300 0.058 0.000 2.525 123 W HA 0.067 4.726 4.660 -0.002 0.000 0.259 123 W C 1.683 178.232 176.519 0.050 0.000 1.253 123 W CA 0.859 58.243 57.345 0.065 0.000 1.262 123 W CB -0.167 29.341 29.460 0.080 0.000 1.122 123 W HN 0.523 nan 8.180 nan 0.000 0.607 124 I N -2.165 118.528 120.570 0.205 0.000 4.082 124 I HA 0.336 4.504 4.170 -0.004 0.000 0.337 124 I C 1.038 177.196 176.117 0.069 0.000 1.352 124 I CA -0.604 60.775 61.300 0.131 0.000 1.097 124 I CB -0.324 37.750 38.000 0.123 0.000 1.048 124 I HN -0.327 nan 8.210 nan 0.000 0.393 125 R N 2.276 122.799 120.500 0.039 0.000 2.522 125 R HA 0.294 4.632 4.340 -0.004 0.000 0.284 125 R C 1.265 177.572 176.300 0.011 0.000 1.032 125 R CA 1.480 57.586 56.100 0.010 0.000 1.049 125 R CB 0.274 30.560 30.300 -0.023 0.000 0.956 125 R HN 0.570 nan 8.270 nan 0.000 0.422 126 G N 2.666 111.472 108.800 0.011 0.000 2.162 126 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.260 126 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.260 126 G C -0.135 174.774 174.900 0.016 0.000 0.976 126 G CA 0.143 45.248 45.100 0.010 0.000 0.655 126 G HN 0.656 nan 8.290 nan 0.000 0.533 127 c N 0.301 118.915 118.600 0.023 0.000 2.350 127 c HA 0.661 5.229 4.570 -0.004 0.000 0.348 127 c C 1.106 175.208 174.090 0.019 0.000 1.260 127 c CA -0.910 55.433 56.329 0.023 0.000 1.966 127 c CB 1.118 43.647 42.510 0.030 0.000 2.380 127 c HN 0.533 nan 8.230 nan 0.000 0.535 128 R N 2.744 123.253 120.500 0.015 0.000 2.272 128 R HA 0.527 4.865 4.340 -0.004 0.000 0.334 128 R C -0.917 175.390 176.300 0.012 0.000 1.117 128 R CA 0.125 56.232 56.100 0.012 0.000 0.966 128 R CB -0.157 30.148 30.300 0.009 0.000 1.049 128 R HN 0.694 nan 8.270 nan 0.000 0.477 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.071 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502