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 3e3d_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 0.000 176.650 176.600 0.083 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 2 V N 5.341 125.279 119.914 0.040 0.000 2.334 2 V HA 0.365 4.481 4.120 -0.007 0.000 0.267 2 V C -0.126 176.007 176.094 0.066 0.000 1.040 2 V CA -0.504 61.870 62.300 0.122 0.000 0.866 2 V CB 0.023 31.909 31.823 0.106 0.000 1.019 2 V HN 0.535 nan 8.190 nan 0.000 0.468 3 F N 2.892 122.851 119.950 0.015 0.000 2.459 3 F HA 0.493 5.014 4.527 -0.010 0.000 0.346 3 F C 1.396 177.104 175.800 -0.154 0.000 1.128 3 F CA 0.662 58.606 58.000 -0.093 0.000 1.268 3 F CB 0.739 39.631 39.000 -0.180 0.000 1.161 3 F HN 0.555 nan 8.300 nan 0.000 0.583 4 G N 2.453 111.245 108.800 -0.013 0.000 2.606 4 G HA2 0.154 4.110 3.960 -0.007 0.000 0.252 4 G HA3 0.154 4.110 3.960 -0.007 0.000 0.252 4 G C 0.838 175.575 174.900 -0.271 0.000 1.206 4 G CA -0.551 44.509 45.100 -0.067 0.000 0.861 4 G HN 0.792 nan 8.290 nan 0.000 0.561 5 R N -0.223 120.126 120.500 -0.251 0.000 2.080 5 R HA -0.116 4.220 4.340 -0.007 0.000 0.236 5 R C 2.408 178.615 176.300 -0.155 0.000 1.137 5 R CA 2.137 58.050 56.100 -0.312 0.000 0.943 5 R CB -0.659 29.718 30.300 0.128 0.000 0.846 5 R HN 0.532 nan 8.270 nan 0.000 0.431 6 c N 0.601 119.176 118.600 -0.042 0.000 2.457 6 c HA -0.005 4.561 4.570 -0.007 0.000 0.278 6 c C 2.501 176.583 174.090 -0.013 0.000 1.309 6 c CA 0.595 56.918 56.329 -0.010 0.000 1.735 6 c CB -0.720 41.796 42.510 0.011 0.000 1.992 6 c HN 0.654 nan 8.230 nan 0.000 0.493 7 E N 0.668 120.866 120.200 -0.002 0.000 2.070 7 E HA -0.278 4.067 4.350 -0.007 0.000 0.197 7 E C 2.021 178.696 176.600 0.124 0.000 1.004 7 E CA 1.384 57.827 56.400 0.072 0.000 0.805 7 E CB -0.199 29.554 29.700 0.089 0.000 0.744 7 E HN 0.531 nan 8.360 nan 0.000 0.451 8 L N 0.643 121.879 121.223 0.022 0.000 2.056 8 L HA -0.047 4.289 4.340 -0.007 0.000 0.207 8 L C 2.263 179.031 176.870 -0.169 0.000 1.078 8 L CA 2.045 56.751 54.840 -0.224 0.000 0.749 8 L CB -0.633 41.120 42.059 -0.510 0.000 0.901 8 L HN 0.172 nan 8.230 nan 0.000 0.433 9 A N -0.310 122.448 122.820 -0.102 0.000 1.908 9 A HA -0.177 4.139 4.320 -0.007 0.000 0.218 9 A C 2.443 180.007 177.584 -0.033 0.000 1.181 9 A CA 1.998 54.013 52.037 -0.038 0.000 0.627 9 A CB -1.193 17.815 19.000 0.013 0.000 0.818 9 A HN 0.579 nan 8.150 nan 0.000 0.445 10 A N -0.488 122.319 122.820 -0.022 0.000 1.930 10 A HA 0.252 4.568 4.320 -0.007 0.000 0.217 10 A C 2.464 180.024 177.584 -0.041 0.000 1.175 10 A CA 1.836 53.861 52.037 -0.020 0.000 0.627 10 A CB -0.857 18.140 19.000 -0.005 0.000 0.815 10 A HN 1.009 nan 8.150 nan 0.000 0.443 11 A N -0.474 122.329 122.820 -0.028 0.000 1.898 11 A HA -0.062 4.254 4.320 -0.007 0.000 0.216 11 A C 2.237 179.803 177.584 -0.030 0.000 1.181 11 A CA 1.657 53.679 52.037 -0.025 0.000 0.620 11 A CB -0.511 18.513 19.000 0.039 0.000 0.819 11 A HN 0.505 nan 8.150 nan 0.000 0.442 12 M N -0.841 118.707 119.600 -0.088 0.000 2.159 12 M HA -0.142 4.334 4.480 -0.007 0.000 0.263 12 M C 2.274 178.498 176.300 -0.127 0.000 1.063 12 M CA 1.889 57.109 55.300 -0.133 0.000 1.110 12 M CB -0.278 32.215 32.600 -0.177 0.000 1.374 12 M HN 0.471 nan 8.290 nan 0.000 0.411 13 K N 0.563 120.911 120.400 -0.088 0.000 2.025 13 K HA -0.194 4.122 4.320 -0.007 0.000 0.207 13 K C 2.127 178.672 176.600 -0.093 0.000 1.049 13 K CA 1.393 57.638 56.287 -0.070 0.000 0.933 13 K CB -0.105 32.374 32.500 -0.036 0.000 0.714 13 K HN 0.150 nan 8.250 nan 0.000 0.438 14 R N -0.098 120.324 120.500 -0.131 0.000 2.103 14 R HA -0.182 4.154 4.340 -0.007 0.000 0.242 14 R C 1.381 177.529 176.300 -0.253 0.000 1.142 14 R CA 2.114 58.089 56.100 -0.208 0.000 0.960 14 R CB -0.268 29.849 30.300 -0.305 0.000 0.858 14 R HN 0.430 nan 8.270 nan 0.000 0.439 15 H N -1.739 117.251 119.070 -0.133 0.000 2.543 15 H HA 0.190 4.742 4.556 -0.005 0.000 0.269 15 H C 0.695 175.896 175.328 -0.212 0.000 1.005 15 H CA 0.463 56.410 56.048 -0.169 0.000 1.146 15 H CB 0.739 30.375 29.762 -0.210 0.000 1.353 15 H HN 0.597 nan 8.280 nan 0.000 0.595 16 G N 0.576 109.319 108.800 -0.094 0.000 2.142 16 G HA2 -0.254 3.701 3.960 -0.007 0.000 0.225 16 G HA3 -0.254 3.701 3.960 -0.007 0.000 0.225 16 G C 0.753 175.553 174.900 -0.168 0.000 1.015 16 G CA 0.215 45.258 45.100 -0.096 0.000 0.716 16 G HN 0.421 nan 8.290 nan 0.000 0.508 17 L N -0.203 120.846 121.223 -0.291 0.000 2.446 17 L HA 0.166 4.502 4.340 -0.007 0.000 0.219 17 L C 1.309 178.076 176.870 -0.170 0.000 1.116 17 L CA 0.203 54.725 54.840 -0.529 0.000 0.844 17 L CB 0.037 41.469 42.059 -1.045 0.000 0.970 17 L HN 0.270 nan 8.230 nan 0.000 0.457 18 D N 1.619 122.008 120.400 -0.018 0.000 2.389 18 D HA -0.081 4.555 4.640 -0.007 0.000 0.263 18 D C 0.443 176.847 176.300 0.173 0.000 1.255 18 D CA 0.431 54.502 54.000 0.118 0.000 0.914 18 D CB 0.124 40.968 40.800 0.074 0.000 1.116 18 D HN 0.134 nan 8.370 nan 0.000 0.502 19 N N 2.587 121.445 118.700 0.264 0.000 2.741 19 N HA -0.319 4.416 4.740 -0.007 0.000 0.251 19 N C -0.471 175.193 175.510 0.256 0.000 1.112 19 N CA 0.348 53.540 53.050 0.236 0.000 0.750 19 N CB -1.951 36.612 38.487 0.127 0.000 1.119 19 N HN 0.543 nan 8.380 nan 0.000 0.561 20 Y N 2.473 122.908 120.300 0.225 0.000 2.632 20 Y HA -0.006 4.541 4.550 -0.004 0.000 0.329 20 Y C 1.341 177.451 175.900 0.350 0.000 1.174 20 Y CA 0.530 58.746 58.100 0.192 0.000 1.469 20 Y CB 0.442 38.917 38.460 0.024 0.000 1.242 20 Y HN 0.048 nan 8.280 nan 0.000 0.540 21 R N 3.743 124.053 120.500 -0.317 0.000 3.741 21 R HA -0.221 4.115 4.340 -0.007 0.000 0.292 21 R C 1.004 177.325 176.300 0.036 0.000 1.176 21 R CA 1.035 57.084 56.100 -0.086 0.000 0.794 21 R CB -2.278 28.089 30.300 0.111 0.000 1.213 21 R HN 1.460 nan 8.270 nan 0.000 0.494 22 G N -1.572 107.235 108.800 0.011 0.000 2.176 22 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.253 22 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.253 22 G C -0.181 174.649 174.900 -0.117 0.000 0.979 22 G CA 0.370 45.418 45.100 -0.086 0.000 0.641 22 G HN 0.375 nan 8.290 nan 0.000 0.530 23 Y N 2.498 122.877 120.300 0.132 0.000 2.383 23 Y HA 0.506 5.052 4.550 -0.006 0.000 0.344 23 Y C 1.314 177.343 175.900 0.216 0.000 0.986 23 Y CA -0.123 58.037 58.100 0.100 0.000 1.175 23 Y CB 1.120 39.516 38.460 -0.107 0.000 1.152 23 Y HN 0.364 nan 8.280 nan 0.000 0.511 24 S N 2.624 118.475 115.700 0.252 0.000 2.576 24 S HA -0.024 4.442 4.470 -0.007 0.000 0.272 24 S C 1.095 175.891 174.600 0.326 0.000 1.352 24 S CA -0.776 57.570 58.200 0.244 0.000 1.021 24 S CB 0.810 64.111 63.200 0.168 0.000 0.887 24 S HN 0.778 nan 8.310 nan 0.000 0.542 25 L N 2.831 124.234 121.223 0.300 0.000 2.079 25 L HA 0.087 4.423 4.340 -0.007 0.000 0.210 25 L C 2.367 179.412 176.870 0.292 0.000 1.081 25 L CA 2.396 57.434 54.840 0.329 0.000 0.752 25 L CB -1.456 40.717 42.059 0.189 0.000 0.896 25 L HN 0.991 nan 8.230 nan 0.000 0.433 26 G N -0.864 108.083 108.800 0.245 0.000 2.448 26 G HA2 -0.295 3.661 3.960 -0.007 0.000 0.219 26 G HA3 -0.295 3.661 3.960 -0.007 0.000 0.219 26 G C 1.471 176.499 174.900 0.213 0.000 1.127 26 G CA 0.750 46.009 45.100 0.266 0.000 0.766 26 G HN 0.487 nan 8.290 nan 0.000 0.552 27 N N 0.217 119.021 118.700 0.174 0.000 2.104 27 N HA -0.131 4.605 4.740 -0.007 0.000 0.190 27 N C 1.958 177.386 175.510 -0.136 0.000 1.024 27 N CA 1.306 54.412 53.050 0.093 0.000 0.853 27 N CB -0.275 38.216 38.487 0.006 0.000 1.008 27 N HN 0.603 nan 8.380 nan 0.000 0.424 28 W N 1.036 122.298 121.300 -0.063 0.000 2.418 28 W HA -0.006 4.651 4.660 -0.006 0.000 0.292 28 W C 2.352 178.749 176.519 -0.202 0.000 1.213 28 W CA -0.001 57.210 57.345 -0.222 0.000 1.283 28 W CB -0.631 28.701 29.460 -0.212 0.000 1.119 28 W HN -0.195 nan 8.180 nan 0.000 0.542 29 V N -0.426 119.544 119.914 0.093 0.000 2.358 29 V HA -0.337 3.779 4.120 -0.007 0.000 0.246 29 V C 2.160 178.106 176.094 -0.247 0.000 1.047 29 V CA 1.721 64.038 62.300 0.029 0.000 1.035 29 V CB -1.278 30.628 31.823 0.137 0.000 0.658 29 V HN 0.410 nan 8.190 nan 0.000 0.452 30 c N 0.413 118.735 118.600 -0.463 0.000 2.429 30 c HA -0.102 4.464 4.570 -0.007 0.000 0.277 30 c C 3.109 176.913 174.090 -0.478 0.000 1.262 30 c CA 0.862 56.642 56.329 -0.916 0.000 1.733 30 c CB -1.219 40.959 42.510 -0.553 0.000 2.010 30 c HN 0.587 nan 8.230 nan 0.000 0.483 31 A N 0.489 123.192 122.820 -0.193 0.000 1.865 31 A HA 0.029 4.345 4.320 -0.007 0.000 0.217 31 A C 2.496 179.953 177.584 -0.212 0.000 1.191 31 A CA 2.485 54.438 52.037 -0.140 0.000 0.623 31 A CB -1.309 17.488 19.000 -0.339 0.000 0.826 31 A HN 0.870 nan 8.150 nan 0.000 0.444 32 A N -0.254 122.439 122.820 -0.212 0.000 1.933 32 A HA -0.162 4.154 4.320 -0.007 0.000 0.218 32 A C 2.051 179.454 177.584 -0.301 0.000 1.175 32 A CA 2.445 54.401 52.037 -0.135 0.000 0.628 32 A CB -0.433 18.578 19.000 0.019 0.000 0.814 32 A HN 0.500 nan 8.150 nan 0.000 0.444 33 K N -0.740 119.249 120.400 -0.684 0.000 2.032 33 K HA -0.131 4.185 4.320 -0.007 0.000 0.209 33 K C 1.157 177.236 176.600 -0.868 0.000 1.048 33 K CA 1.990 57.448 56.287 -1.382 0.000 0.927 33 K CB -0.534 30.796 32.500 -1.951 0.000 0.712 33 K HN 0.378 nan 8.250 nan 0.000 0.441 34 F N 0.713 120.446 119.950 -0.362 0.000 2.714 34 F HA 0.229 4.752 4.527 -0.007 0.000 0.294 34 F C 1.954 177.689 175.800 -0.108 0.000 1.120 34 F CA 0.187 58.065 58.000 -0.203 0.000 1.398 34 F CB 0.090 38.995 39.000 -0.159 0.000 1.120 34 F HN 0.033 nan 8.300 nan 0.000 0.589 35 E N -0.075 120.153 120.200 0.047 0.000 2.051 35 E HA -0.083 4.263 4.350 -0.007 0.000 0.189 35 E C 1.917 178.538 176.600 0.036 0.000 0.979 35 E CA 1.749 58.192 56.400 0.072 0.000 0.803 35 E CB -0.332 29.422 29.700 0.089 0.000 0.761 35 E HN 0.377 nan 8.360 nan 0.000 0.451 36 S N -0.713 114.974 115.700 -0.022 0.000 2.733 36 S HA 0.099 4.565 4.470 -0.007 0.000 0.247 36 S C 0.508 175.087 174.600 -0.035 0.000 1.043 36 S CA 0.145 58.346 58.200 0.002 0.000 1.066 36 S CB 0.229 63.452 63.200 0.040 0.000 1.045 36 S HN 0.075 nan 8.310 nan 0.000 0.586 37 N N 1.128 119.728 118.700 -0.167 0.000 2.708 37 N HA -0.227 4.509 4.740 -0.007 0.000 0.249 37 N C -0.417 175.043 175.510 -0.085 0.000 1.097 37 N CA 0.925 53.823 53.050 -0.252 0.000 0.710 37 N CB -2.199 36.236 38.487 -0.086 0.000 1.032 37 N HN 0.530 nan 8.380 nan 0.000 0.551 38 F N -3.751 116.177 119.950 -0.035 0.000 2.884 38 F HA -0.262 4.260 4.527 -0.008 0.000 0.294 38 F C 0.716 176.575 175.800 0.098 0.000 0.723 38 F CA 0.790 58.799 58.000 0.015 0.000 1.294 38 F CB -2.111 36.917 39.000 0.047 0.000 1.551 38 F HN 0.441 nan 8.300 nan 0.000 0.363 39 N N 0.814 119.647 118.700 0.222 0.000 2.457 39 N HA 0.316 5.052 4.740 -0.007 0.000 0.250 39 N C 1.123 176.726 175.510 0.156 0.000 0.982 39 N CA 0.573 53.731 53.050 0.180 0.000 0.941 39 N CB 1.172 39.731 38.487 0.119 0.000 1.120 39 N HN 0.183 nan 8.380 nan 0.000 0.505 40 T N 0.789 115.455 114.554 0.185 0.000 2.929 40 T HA -0.137 4.209 4.350 -0.007 0.000 0.271 40 T C 0.981 175.755 174.700 0.123 0.000 1.085 40 T CA 1.203 63.395 62.100 0.153 0.000 1.125 40 T CB -0.105 68.873 68.868 0.183 0.000 0.874 40 T HN 0.587 nan 8.240 nan 0.000 0.494 41 Q N 0.784 120.650 119.800 0.110 0.000 2.360 41 Q HA 0.458 4.794 4.340 -0.007 0.000 0.202 41 Q C 0.849 176.898 176.000 0.082 0.000 0.915 41 Q CA -0.186 55.675 55.803 0.096 0.000 0.943 41 Q CB 0.131 28.916 28.738 0.078 0.000 1.064 41 Q HN 0.692 nan 8.270 nan 0.000 0.511 42 A N 1.841 124.706 122.820 0.075 0.000 2.511 42 A HA 0.259 4.575 4.320 -0.007 0.000 0.242 42 A C 0.411 178.003 177.584 0.014 0.000 1.069 42 A CA 0.327 52.391 52.037 0.045 0.000 0.763 42 A CB 0.104 19.132 19.000 0.046 0.000 1.001 42 A HN 0.231 nan 8.150 nan 0.000 0.498 43 T N 0.442 114.972 114.554 -0.041 0.000 2.909 43 T HA 0.707 5.053 4.350 -0.007 0.000 0.299 43 T C -0.978 173.640 174.700 -0.137 0.000 1.073 43 T CA -1.074 60.926 62.100 -0.166 0.000 0.999 43 T CB 1.573 70.299 68.868 -0.237 0.000 1.098 43 T HN 0.577 nan 8.240 nan 0.000 0.477 44 N N 1.191 119.783 118.700 -0.180 0.000 2.425 44 N HA 0.331 5.067 4.740 -0.007 0.000 0.289 44 N C -1.129 174.314 175.510 -0.110 0.000 1.074 44 N CA -0.705 52.284 53.050 -0.101 0.000 0.905 44 N CB 3.155 41.616 38.487 -0.043 0.000 1.586 44 N HN 0.608 nan 8.380 nan 0.000 0.490 45 R N 1.209 121.664 120.500 -0.075 0.000 2.490 45 R HA 0.301 4.637 4.340 -0.007 0.000 0.280 45 R C -0.374 175.914 176.300 -0.020 0.000 1.077 45 R CA -0.187 55.883 56.100 -0.050 0.000 1.065 45 R CB 0.472 30.753 30.300 -0.032 0.000 1.003 45 R HN 0.483 nan 8.270 nan 0.000 0.470 46 N N 0.249 118.945 118.700 -0.006 0.000 2.404 46 N HA 0.097 4.832 4.740 -0.007 0.000 0.297 46 N C 0.584 176.099 175.510 0.009 0.000 1.163 46 N CA -0.324 52.731 53.050 0.010 0.000 0.864 46 N CB 1.812 40.315 38.487 0.026 0.000 1.247 46 N HN 0.677 nan 8.380 nan 0.000 0.510 47 T N -2.637 111.924 114.554 0.011 0.000 2.881 47 T HA -0.188 4.158 4.350 -0.007 0.000 0.270 47 T C 0.817 175.520 174.700 0.005 0.000 1.068 47 T CA 1.276 63.381 62.100 0.008 0.000 1.131 47 T CB -0.285 68.588 68.868 0.010 0.000 0.871 47 T HN 0.591 nan 8.240 nan 0.000 0.479 48 D N 0.911 121.315 120.400 0.007 0.000 2.349 48 D HA 0.239 4.874 4.640 -0.007 0.000 0.224 48 D C 1.641 177.935 176.300 -0.012 0.000 1.029 48 D CA 0.585 54.584 54.000 -0.002 0.000 0.879 48 D CB -0.756 40.044 40.800 -0.001 0.000 0.906 48 D HN 0.646 nan 8.370 nan 0.000 0.528 49 G N -0.038 108.759 108.800 -0.004 0.000 2.194 49 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.236 49 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.236 49 G C 0.449 175.352 174.900 0.005 0.000 0.987 49 G CA 0.350 45.447 45.100 -0.004 0.000 0.635 49 G HN 0.816 nan 8.290 nan 0.000 0.520 50 S N -0.384 115.321 115.700 0.009 0.000 2.624 50 S HA 0.751 5.217 4.470 -0.007 0.000 0.263 50 S C 0.013 174.641 174.600 0.046 0.000 1.287 50 S CA 0.707 58.930 58.200 0.038 0.000 0.990 50 S CB 2.002 65.225 63.200 0.039 0.000 0.950 50 S HN 0.703 nan 8.310 nan 0.000 0.561 51 T N 1.383 115.989 114.554 0.087 0.000 2.893 51 T HA 0.470 4.816 4.350 -0.007 0.000 0.293 51 T C -1.599 173.087 174.700 -0.024 0.000 1.027 51 T CA -0.672 61.398 62.100 -0.050 0.000 0.988 51 T CB 1.423 70.169 68.868 -0.203 0.000 1.043 51 T HN 0.615 nan 8.240 nan 0.000 0.461 52 D N 1.537 121.856 120.400 -0.136 0.000 2.177 52 D HA 0.431 5.066 4.640 -0.007 0.000 0.247 52 D C -0.944 175.244 176.300 -0.187 0.000 1.063 52 D CA 0.094 54.088 54.000 -0.009 0.000 0.867 52 D CB 0.825 41.653 40.800 0.048 0.000 1.168 52 D HN 0.424 nan 8.370 nan 0.000 0.445 53 Y N 0.473 120.837 120.300 0.106 0.000 2.391 53 Y HA 0.534 5.089 4.550 0.008 0.000 0.341 53 Y C 1.042 176.995 175.900 0.088 0.000 0.965 53 Y CA -0.433 57.719 58.100 0.087 0.000 1.067 53 Y CB 2.216 40.724 38.460 0.080 0.000 1.199 53 Y HN 0.631 nan 8.280 nan 0.000 0.450 54 G N 1.740 110.660 108.800 0.199 0.000 2.660 54 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.247 54 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.247 54 G C 0.327 175.290 174.900 0.105 0.000 1.328 54 G CA -0.181 45.007 45.100 0.147 0.000 0.884 54 G HN 0.816 nan 8.290 nan 0.000 0.531 55 I N -0.276 120.335 120.570 0.068 0.000 2.454 55 I HA 0.105 4.271 4.170 -0.007 0.000 0.254 55 I C 1.909 178.033 176.117 0.011 0.000 1.156 55 I CA 1.648 62.968 61.300 0.033 0.000 1.433 55 I CB -0.122 37.857 38.000 -0.034 0.000 1.082 55 I HN 0.380 nan 8.210 nan 0.000 0.432 56 L N 0.312 121.558 121.223 0.038 0.000 2.959 56 L HA 0.246 4.582 4.340 -0.007 0.000 0.259 56 L C 0.019 177.069 176.870 0.299 0.000 1.185 56 L CA -0.171 54.709 54.840 0.065 0.000 0.998 56 L CB 0.242 42.280 42.059 -0.033 0.000 1.337 56 L HN 0.136 nan 8.230 nan 0.000 0.555 57 Q N 0.878 120.814 119.800 0.226 0.000 2.460 57 Q HA -0.165 4.171 4.340 -0.007 0.000 0.311 57 Q C -0.241 175.927 176.000 0.279 0.000 1.396 57 Q CA 0.908 56.849 55.803 0.230 0.000 0.838 57 Q CB -1.736 27.127 28.738 0.208 0.000 1.140 57 Q HN 0.487 nan 8.270 nan 0.000 0.415 58 I N 1.137 121.880 120.570 0.290 0.000 2.496 58 I HA 0.088 4.254 4.170 -0.007 0.000 0.285 58 I C 1.226 177.561 176.117 0.364 0.000 1.080 58 I CA 0.024 61.488 61.300 0.274 0.000 1.404 58 I CB 0.627 38.752 38.000 0.207 0.000 1.403 58 I HN 0.140 nan 8.210 nan 0.000 0.539 59 N N 3.875 122.834 118.700 0.431 0.000 2.479 59 N HA 0.051 4.787 4.740 -0.007 0.000 0.285 59 N C 0.811 176.542 175.510 0.367 0.000 1.075 59 N CA -0.204 53.086 53.050 0.399 0.000 0.967 59 N CB 1.427 40.147 38.487 0.388 0.000 1.137 59 N HN 0.683 nan 8.380 nan 0.000 0.472 60 S N 3.115 118.990 115.700 0.293 0.000 2.607 60 S HA 0.000 4.466 4.470 -0.007 0.000 0.224 60 S C 1.563 176.170 174.600 0.011 0.000 0.969 60 S CA 0.102 58.404 58.200 0.170 0.000 0.927 60 S CB 0.070 63.413 63.200 0.238 0.000 0.772 60 S HN 0.655 nan 8.310 nan 0.000 0.533 61 R N -0.374 120.093 120.500 -0.056 0.000 2.090 61 R HA 0.122 4.457 4.340 -0.007 0.000 0.219 61 R C 1.241 177.184 176.300 -0.595 0.000 1.100 61 R CA 1.120 57.020 56.100 -0.334 0.000 0.991 61 R CB -0.074 29.997 30.300 -0.382 0.000 0.893 61 R HN 0.582 nan 8.270 nan 0.000 0.443 62 W N -1.790 119.308 121.300 -0.336 0.000 2.735 62 W HA 0.155 4.810 4.660 -0.009 0.000 0.264 62 W C 1.295 177.411 176.519 -0.672 0.000 1.233 62 W CA -0.400 56.510 57.345 -0.724 0.000 1.408 62 W CB 0.029 28.665 29.460 -1.373 0.000 1.038 62 W HN 0.077 nan 8.180 nan 0.000 0.603 63 W N -1.137 120.275 121.300 0.186 0.000 2.893 63 W HA 0.203 4.854 4.660 -0.015 0.000 0.253 63 W C 0.672 177.222 176.519 0.052 0.000 1.171 63 W CA -0.003 57.415 57.345 0.121 0.000 1.480 63 W CB -0.176 29.350 29.460 0.110 0.000 0.963 63 W HN -0.363 nan 8.180 nan 0.000 0.637 64 c N -0.204 118.531 118.600 0.225 0.000 2.889 64 c HA 0.686 5.252 4.570 -0.007 0.000 0.307 64 c C -0.453 173.631 174.090 -0.010 0.000 1.251 64 c CA -1.269 55.106 56.329 0.076 0.000 1.593 64 c CB 0.870 43.384 42.510 0.006 0.000 2.104 64 c HN 0.202 nan 8.230 nan 0.000 0.476 65 N N 0.954 119.622 118.700 -0.053 0.000 2.422 65 N HA 0.438 5.174 4.740 -0.007 0.000 0.266 65 N C 0.101 175.544 175.510 -0.112 0.000 1.007 65 N CA -0.035 52.974 53.050 -0.068 0.000 0.941 65 N CB 0.954 39.410 38.487 -0.051 0.000 1.115 65 N HN 0.865 nan 8.380 nan 0.000 0.492 66 D N 2.158 122.508 120.400 -0.083 0.000 2.469 66 D HA 0.199 4.835 4.640 -0.007 0.000 0.215 66 D C 1.089 177.381 176.300 -0.014 0.000 1.154 66 D CA 0.208 54.165 54.000 -0.072 0.000 0.832 66 D CB -0.325 40.471 40.800 -0.006 0.000 1.008 66 D HN 0.695 nan 8.370 nan 0.000 0.506 67 G N 2.051 110.838 108.800 -0.022 0.000 2.212 67 G HA2 -0.393 3.563 3.960 -0.007 0.000 0.266 67 G HA3 -0.393 3.563 3.960 -0.007 0.000 0.266 67 G C 1.021 175.917 174.900 -0.006 0.000 0.978 67 G CA 0.544 45.635 45.100 -0.015 0.000 0.632 67 G HN 0.646 nan 8.290 nan 0.000 0.537 68 R N -0.794 119.709 120.500 0.005 0.000 2.566 68 R HA 0.390 4.726 4.340 -0.007 0.000 0.388 68 R C -0.280 176.019 176.300 -0.001 0.000 0.989 68 R CA 0.314 56.418 56.100 0.007 0.000 1.164 68 R CB 0.166 30.481 30.300 0.025 0.000 1.459 68 R HN 0.192 nan 8.270 nan 0.000 0.553 69 T N 3.662 118.207 114.554 -0.014 0.000 2.756 69 T HA 0.382 4.728 4.350 -0.007 0.000 0.290 69 T C -2.557 172.100 174.700 -0.071 0.000 0.985 69 T CA -1.607 60.474 62.100 -0.032 0.000 0.955 69 T CB 1.821 70.674 68.868 -0.024 0.000 0.930 69 T HN 0.023 nan 8.240 nan 0.000 0.451 70 P HA 0.314 nan 4.420 nan 0.000 0.269 70 P C 1.069 178.278 177.300 -0.153 0.000 1.209 70 P CA 0.400 63.444 63.100 -0.094 0.000 0.776 70 P CB 0.359 32.015 31.700 -0.074 0.000 0.876 71 G N 0.999 109.695 108.800 -0.172 0.000 2.162 71 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.260 71 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.260 71 G C 0.502 175.193 174.900 -0.349 0.000 0.976 71 G CA 0.241 45.185 45.100 -0.259 0.000 0.655 71 G HN 0.778 nan 8.290 nan 0.000 0.533 72 S N -0.042 115.502 115.700 -0.260 0.000 2.546 72 S HA 0.391 4.857 4.470 -0.007 0.000 0.290 72 S C 1.705 176.152 174.600 -0.255 0.000 1.290 72 S CA 0.259 58.303 58.200 -0.261 0.000 1.069 72 S CB 0.421 63.531 63.200 -0.151 0.000 0.846 72 S HN 0.373 nan 8.310 nan 0.000 0.495 73 R N 2.913 123.235 120.500 -0.296 0.000 2.279 73 R HA 0.147 4.483 4.340 -0.007 0.000 0.195 73 R C 0.489 176.737 176.300 -0.087 0.000 0.905 73 R CA 0.127 56.113 56.100 -0.191 0.000 1.044 73 R CB -1.241 28.932 30.300 -0.212 0.000 1.056 73 R HN 0.834 nan 8.270 nan 0.000 0.535 74 N N 1.555 120.213 118.700 -0.070 0.000 2.699 74 N HA -0.179 4.556 4.740 -0.007 0.000 0.256 74 N C 0.346 175.894 175.510 0.064 0.000 0.993 74 N CA 0.177 53.232 53.050 0.008 0.000 0.759 74 N CB -1.150 37.332 38.487 -0.008 0.000 0.906 74 N HN 0.285 nan 8.380 nan 0.000 0.541 75 L N -1.320 119.966 121.223 0.105 0.000 2.291 75 L HA -0.094 4.242 4.340 -0.007 0.000 0.214 75 L C 1.807 178.828 176.870 0.252 0.000 1.120 75 L CA 0.943 55.884 54.840 0.168 0.000 0.799 75 L CB -0.153 41.997 42.059 0.152 0.000 0.925 75 L HN 0.484 nan 8.230 nan 0.000 0.446 76 c N -0.081 118.692 118.600 0.289 0.000 2.626 76 c HA 0.114 4.680 4.570 -0.007 0.000 0.266 76 c C 0.956 175.107 174.090 0.101 0.000 1.317 76 c CA -0.669 55.775 56.329 0.192 0.000 1.716 76 c CB -1.594 41.026 42.510 0.183 0.000 1.819 76 c HN 0.575 nan 8.230 nan 0.000 0.578 77 N N 0.838 119.590 118.700 0.086 0.000 2.696 77 N HA -0.206 4.530 4.740 -0.007 0.000 0.256 77 N C -0.819 174.706 175.510 0.025 0.000 1.031 77 N CA 0.806 53.883 53.050 0.044 0.000 0.730 77 N CB -0.728 37.782 38.487 0.038 0.000 0.894 77 N HN 0.545 nan 8.380 nan 0.000 0.544 78 I N -0.128 120.454 120.570 0.020 0.000 2.775 78 I HA 0.364 4.530 4.170 -0.007 0.000 0.295 78 I C -2.475 173.625 176.117 -0.028 0.000 1.287 78 I CA -1.935 59.364 61.300 -0.002 0.000 1.029 78 I CB 2.294 40.296 38.000 0.002 0.000 1.282 78 I HN -0.174 nan 8.210 nan 0.000 0.426 79 P HA 0.140 nan 4.420 nan 0.000 0.268 79 P C 0.590 177.806 177.300 -0.139 0.000 1.204 79 P CA -0.072 62.977 63.100 -0.085 0.000 0.768 79 P CB 0.430 32.091 31.700 -0.065 0.000 0.842 80 c N 1.419 119.859 118.600 -0.267 0.000 2.410 80 c HA -0.139 4.427 4.570 -0.007 0.000 0.281 80 c C 2.680 176.559 174.090 -0.353 0.000 1.318 80 c CA 1.824 57.849 56.329 -0.506 0.000 1.776 80 c CB -1.828 39.924 42.510 -1.263 0.000 1.942 80 c HN 0.677 nan 8.230 nan 0.000 0.508 81 S N 1.601 117.180 115.700 -0.202 0.000 2.423 81 S HA -0.015 4.451 4.470 -0.007 0.000 0.231 81 S C 1.908 176.495 174.600 -0.021 0.000 1.014 81 S CA 1.117 59.279 58.200 -0.063 0.000 0.965 81 S CB -0.454 62.729 63.200 -0.029 0.000 0.785 81 S HN 0.634 nan 8.310 nan 0.000 0.495 82 A N 1.713 124.508 122.820 -0.042 0.000 2.070 82 A HA 0.241 4.557 4.320 -0.007 0.000 0.220 82 A C 1.991 179.572 177.584 -0.004 0.000 1.159 82 A CA 0.831 52.856 52.037 -0.018 0.000 0.656 82 A CB -0.709 18.275 19.000 -0.027 0.000 0.800 82 A HN 0.584 nan 8.150 nan 0.000 0.453 83 L N -0.714 120.508 121.223 -0.001 0.000 2.627 83 L HA 0.142 4.478 4.340 -0.007 0.000 0.233 83 L C 1.116 178.035 176.870 0.082 0.000 1.144 83 L CA 0.079 54.941 54.840 0.037 0.000 0.892 83 L CB -0.128 41.968 42.059 0.063 0.000 1.039 83 L HN 0.356 nan 8.230 nan 0.000 0.442 84 L N -1.845 119.426 121.223 0.081 0.000 2.766 84 L HA 0.173 4.509 4.340 -0.007 0.000 0.242 84 L C 1.282 178.203 176.870 0.086 0.000 1.136 84 L CA -0.075 54.828 54.840 0.104 0.000 0.933 84 L CB 0.472 42.606 42.059 0.126 0.000 1.241 84 L HN 0.091 nan 8.230 nan 0.000 0.522 85 S N -0.115 115.624 115.700 0.066 0.000 2.600 85 S HA 0.030 4.496 4.470 -0.007 0.000 0.265 85 S C 1.554 176.210 174.600 0.093 0.000 1.325 85 S CA 0.148 58.384 58.200 0.061 0.000 1.002 85 S CB 1.191 64.414 63.200 0.039 0.000 0.921 85 S HN 0.353 nan 8.310 nan 0.000 0.554 86 S N 1.354 117.103 115.700 0.082 0.000 2.423 86 S HA -0.077 4.389 4.470 -0.007 0.000 0.231 86 S C 0.518 175.223 174.600 0.176 0.000 1.014 86 S CA 0.661 58.925 58.200 0.106 0.000 0.965 86 S CB -0.504 62.713 63.200 0.028 0.000 0.785 86 S HN 0.827 nan 8.310 nan 0.000 0.495 87 D N 2.024 122.494 120.400 0.116 0.000 2.325 87 D HA 0.170 4.806 4.640 -0.007 0.000 0.251 87 D C 0.874 177.210 176.300 0.060 0.000 1.196 87 D CA -0.663 53.404 54.000 0.111 0.000 0.866 87 D CB 0.507 41.345 40.800 0.064 0.000 1.101 87 D HN 0.460 nan 8.370 nan 0.000 0.476 88 I N 0.782 121.373 120.570 0.035 0.000 3.735 88 I HA 0.041 4.207 4.170 -0.007 0.000 0.310 88 I C 1.231 177.165 176.117 -0.305 0.000 1.270 88 I CA -0.339 60.886 61.300 -0.124 0.000 1.207 88 I CB -0.215 37.654 38.000 -0.218 0.000 1.013 88 I HN 0.099 nan 8.210 nan 0.000 0.452 89 T N 1.945 116.289 114.554 -0.349 0.000 2.624 89 T HA -0.271 4.074 4.350 -0.007 0.000 0.268 89 T C 2.132 176.650 174.700 -0.304 0.000 1.041 89 T CA 2.291 64.102 62.100 -0.482 0.000 1.159 89 T CB -0.297 68.450 68.868 -0.202 0.000 0.863 89 T HN 0.658 nan 8.240 nan 0.000 0.434 90 A N 0.999 123.716 122.820 -0.171 0.000 1.898 90 A HA -0.054 4.262 4.320 -0.007 0.000 0.216 90 A C 2.650 180.158 177.584 -0.128 0.000 1.181 90 A CA 1.878 53.842 52.037 -0.120 0.000 0.620 90 A CB -0.916 18.045 19.000 -0.065 0.000 0.819 90 A HN 0.425 nan 8.150 nan 0.000 0.442 91 S N -0.438 115.186 115.700 -0.127 0.000 2.370 91 S HA -0.154 4.312 4.470 -0.007 0.000 0.226 91 S C 1.905 176.389 174.600 -0.193 0.000 1.033 91 S CA 1.604 59.734 58.200 -0.115 0.000 1.011 91 S CB -0.431 62.712 63.200 -0.096 0.000 0.852 91 S HN 0.357 nan 8.310 nan 0.000 0.457 92 V N 2.676 122.408 119.914 -0.304 0.000 2.358 92 V HA -0.133 3.983 4.120 -0.007 0.000 0.246 92 V C 2.164 178.045 176.094 -0.355 0.000 1.047 92 V CA 1.397 63.460 62.300 -0.393 0.000 1.035 92 V CB -0.759 30.759 31.823 -0.508 0.000 0.658 92 V HN 0.423 nan 8.190 nan 0.000 0.452 93 N N -0.357 118.169 118.700 -0.290 0.000 2.094 93 N HA -0.220 4.516 4.740 -0.007 0.000 0.191 93 N C 1.881 177.286 175.510 -0.175 0.000 1.023 93 N CA 1.934 54.853 53.050 -0.218 0.000 0.857 93 N CB -0.731 37.665 38.487 -0.150 0.000 1.013 93 N HN 0.560 nan 8.380 nan 0.000 0.426 94 c N 0.791 119.305 118.600 -0.144 0.000 2.466 94 c HA 0.207 4.773 4.570 -0.007 0.000 0.278 94 c C 2.776 176.753 174.090 -0.189 0.000 1.288 94 c CA 0.805 57.060 56.329 -0.124 0.000 1.722 94 c CB -1.186 41.287 42.510 -0.062 0.000 2.017 94 c HN 0.467 nan 8.230 nan 0.000 0.488 95 A N 0.191 122.931 122.820 -0.133 0.000 1.972 95 A HA -0.171 4.145 4.320 -0.007 0.000 0.219 95 A C 2.193 179.766 177.584 -0.018 0.000 1.169 95 A CA 1.693 53.751 52.037 0.035 0.000 0.635 95 A CB -0.553 18.454 19.000 0.011 0.000 0.810 95 A HN 0.753 nan 8.150 nan 0.000 0.446 96 K N -0.361 119.898 120.400 -0.234 0.000 2.097 96 K HA -0.140 4.176 4.320 -0.007 0.000 0.206 96 K C 2.520 179.125 176.600 0.009 0.000 1.049 96 K CA 1.737 57.871 56.287 -0.255 0.000 0.933 96 K CB -0.218 31.946 32.500 -0.560 0.000 0.717 96 K HN 0.488 nan 8.250 nan 0.000 0.442 97 K N 1.294 121.646 120.400 -0.079 0.000 2.103 97 K HA -0.053 4.262 4.320 -0.007 0.000 0.204 97 K C 1.829 178.321 176.600 -0.181 0.000 1.052 97 K CA 1.324 57.582 56.287 -0.048 0.000 0.945 97 K CB -0.805 31.687 32.500 -0.012 0.000 0.722 97 K HN 0.117 nan 8.250 nan 0.000 0.443 98 I N 0.248 120.524 120.570 -0.490 0.000 2.179 98 I HA -0.206 3.960 4.170 -0.007 0.000 0.242 98 I C 2.411 178.367 176.117 -0.267 0.000 1.088 98 I CA 1.220 62.069 61.300 -0.751 0.000 1.357 98 I CB -0.112 37.247 38.000 -1.068 0.000 1.051 98 I HN 0.209 nan 8.210 nan 0.000 0.409 99 V N -0.246 119.677 119.914 0.014 0.000 2.913 99 V HA -0.159 3.957 4.120 -0.007 0.000 0.260 99 V C 2.016 178.183 176.094 0.122 0.000 1.098 99 V CA 1.840 64.223 62.300 0.137 0.000 1.121 99 V CB -0.080 31.995 31.823 0.420 0.000 0.714 99 V HN 0.354 nan 8.190 nan 0.000 0.487 100 S N -0.464 115.309 115.700 0.121 0.000 2.575 100 S HA -0.012 4.453 4.470 -0.007 0.000 0.215 100 S C 1.354 175.996 174.600 0.070 0.000 0.966 100 S CA 0.710 58.976 58.200 0.110 0.000 0.911 100 S CB 0.000 63.286 63.200 0.143 0.000 0.780 100 S HN 0.788 nan 8.310 nan 0.000 0.514 101 D N 0.546 120.977 120.400 0.052 0.000 2.305 101 D HA 0.161 4.796 4.640 -0.007 0.000 0.206 101 D C 1.442 177.753 176.300 0.018 0.000 0.974 101 D CA 1.110 55.149 54.000 0.064 0.000 0.871 101 D CB 0.110 40.988 40.800 0.129 0.000 0.947 101 D HN 0.405 nan 8.370 nan 0.000 0.516 102 G N -1.231 107.576 108.800 0.010 0.000 3.876 102 G HA2 -0.241 3.714 3.960 -0.007 0.000 0.203 102 G HA3 -0.241 3.714 3.960 -0.007 0.000 0.203 102 G C 0.965 175.869 174.900 0.006 0.000 1.162 102 G CA 0.135 45.236 45.100 0.002 0.000 0.903 102 G HN 0.108 nan 8.290 nan 0.000 0.390 103 N N 0.904 119.596 118.700 -0.014 0.000 2.322 103 N HA 0.418 5.154 4.740 -0.007 0.000 0.194 103 N C 1.577 177.092 175.510 0.009 0.000 1.126 103 N CA 1.670 54.719 53.050 -0.002 0.000 0.845 103 N CB 0.006 38.477 38.487 -0.026 0.000 0.976 103 N HN 1.748 nan 8.380 nan 0.000 0.475 104 G N 1.020 109.824 108.800 0.008 0.000 2.582 104 G HA2 -0.358 3.597 3.960 -0.007 0.000 0.288 104 G HA3 -0.358 3.597 3.960 -0.007 0.000 0.288 104 G C 0.800 175.562 174.900 -0.230 0.000 1.247 104 G CA 0.663 45.760 45.100 -0.005 0.000 0.972 104 G HN 0.439 nan 8.290 nan 0.000 0.557 105 M N 1.547 120.793 119.600 -0.590 0.000 2.659 105 M HA 0.027 4.503 4.480 -0.007 0.000 0.243 105 M C 2.008 178.105 176.300 -0.337 0.000 1.111 105 M CA 0.510 55.301 55.300 -0.848 0.000 1.070 105 M CB -0.375 30.842 32.600 -2.304 0.000 1.525 105 M HN 0.473 nan 8.290 nan 0.000 0.517 106 N N 1.083 119.768 118.700 -0.024 0.000 2.443 106 N HA -0.073 4.663 4.740 -0.007 0.000 0.184 106 N C 1.607 177.156 175.510 0.066 0.000 1.037 106 N CA 0.997 54.185 53.050 0.230 0.000 0.896 106 N CB -0.053 38.559 38.487 0.208 0.000 0.959 106 N HN 0.342 nan 8.380 nan 0.000 0.442 107 A N 0.253 122.982 122.820 -0.152 0.000 2.076 107 A HA -0.122 4.194 4.320 -0.007 0.000 0.220 107 A C 0.611 177.960 177.584 -0.391 0.000 1.160 107 A CA 0.609 52.429 52.037 -0.361 0.000 0.653 107 A CB -0.249 18.323 19.000 -0.714 0.000 0.801 107 A HN 0.293 nan 8.150 nan 0.000 0.455 108 W N 0.085 121.385 121.300 0.001 0.000 2.288 108 W HA 0.393 5.047 4.660 -0.011 0.000 0.325 108 W C 0.592 177.201 176.519 0.151 0.000 1.019 108 W CA -0.917 56.460 57.345 0.053 0.000 1.403 108 W CB 0.950 30.404 29.460 -0.009 0.000 1.226 108 W HN -0.032 nan 8.180 nan 0.000 0.391 109 V N 3.626 123.692 119.914 0.253 0.000 2.407 109 V HA -0.318 3.798 4.120 -0.007 0.000 0.248 109 V C 2.232 178.432 176.094 0.177 0.000 1.055 109 V CA 2.678 65.085 62.300 0.179 0.000 1.049 109 V CB -0.824 31.065 31.823 0.110 0.000 0.662 109 V HN 0.658 nan 8.190 nan 0.000 0.455 110 A N -1.205 121.741 122.820 0.209 0.000 1.929 110 A HA -0.243 4.072 4.320 -0.007 0.000 0.216 110 A C 1.931 179.620 177.584 0.174 0.000 1.176 110 A CA 1.578 53.706 52.037 0.152 0.000 0.628 110 A CB -0.819 18.287 19.000 0.177 0.000 0.816 110 A HN 0.725 nan 8.150 nan 0.000 0.444 111 W N 0.793 122.138 121.300 0.075 0.000 2.335 111 W HA -0.222 4.435 4.660 -0.005 0.000 0.311 111 W C 2.402 178.938 176.519 0.029 0.000 1.213 111 W CA 2.242 59.600 57.345 0.023 0.000 1.274 111 W CB -0.222 29.221 29.460 -0.028 0.000 1.148 111 W HN 0.298 nan 8.180 nan 0.000 0.498 112 R N 0.204 120.816 120.500 0.187 0.000 2.096 112 R HA -0.221 4.115 4.340 -0.007 0.000 0.240 112 R C 1.762 177.932 176.300 -0.217 0.000 1.139 112 R CA 2.320 58.371 56.100 -0.082 0.000 0.952 112 R CB -0.763 29.631 30.300 0.157 0.000 0.854 112 R HN 0.370 nan 8.270 nan 0.000 0.436 113 N N -1.122 117.508 118.700 -0.115 0.000 2.415 113 N HA 0.013 4.749 4.740 -0.007 0.000 0.176 113 N C 1.030 176.430 175.510 -0.183 0.000 1.042 113 N CA 0.418 53.391 53.050 -0.128 0.000 0.902 113 N CB 0.385 38.827 38.487 -0.075 0.000 0.986 113 N HN 0.169 nan 8.380 nan 0.000 0.447 114 R N -1.462 118.909 120.500 -0.215 0.000 2.517 114 R HA 0.314 4.649 4.340 -0.007 0.000 0.265 114 R C 0.616 176.827 176.300 -0.147 0.000 0.921 114 R CA 0.086 56.036 56.100 -0.250 0.000 1.054 114 R CB 0.514 30.527 30.300 -0.478 0.000 1.340 114 R HN 0.193 nan 8.270 nan 0.000 0.551 115 c N 0.407 118.842 118.600 -0.274 0.000 2.683 115 c HA 0.186 4.752 4.570 -0.007 0.000 0.491 115 c C 0.945 174.723 174.090 -0.519 0.000 1.342 115 c CA -0.454 55.699 56.329 -0.294 0.000 2.476 115 c CB 0.194 42.523 42.510 -0.303 0.000 3.150 115 c HN 0.248 nan 8.230 nan 0.000 0.551 116 K N 1.387 121.159 120.400 -1.047 0.000 2.466 116 K HA 0.297 4.613 4.320 -0.007 0.000 0.278 116 K C 1.137 177.510 176.600 -0.380 0.000 1.048 116 K CA 1.291 56.995 56.287 -0.972 0.000 1.088 116 K CB -0.241 31.477 32.500 -1.303 0.000 0.884 116 K HN 0.676 nan 8.250 nan 0.000 0.478 117 G N 2.537 111.226 108.800 -0.186 0.000 2.179 117 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.260 117 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.260 117 G C 0.229 175.100 174.900 -0.047 0.000 0.977 117 G CA 0.687 45.737 45.100 -0.084 0.000 0.641 117 G HN 0.855 nan 8.290 nan 0.000 0.533 118 T N -2.124 112.405 114.554 -0.041 0.000 2.849 118 T HA 0.526 4.872 4.350 -0.007 0.000 0.276 118 T C 0.072 174.809 174.700 0.062 0.000 0.971 118 T CA 0.307 62.416 62.100 0.017 0.000 0.949 118 T CB 1.809 70.708 68.868 0.051 0.000 1.093 118 T HN 0.154 nan 8.240 nan 0.000 0.545 119 D N 1.028 121.470 120.400 0.070 0.000 2.498 119 D HA 0.110 4.746 4.640 -0.007 0.000 0.229 119 D C 1.487 177.870 176.300 0.140 0.000 1.188 119 D CA -0.458 53.587 54.000 0.075 0.000 1.028 119 D CB -0.374 40.446 40.800 0.033 0.000 1.087 119 D HN 0.500 nan 8.370 nan 0.000 0.510 120 V N 1.106 121.138 119.914 0.196 0.000 2.871 120 V HA -0.113 4.002 4.120 -0.007 0.000 0.256 120 V C 1.793 178.084 176.094 0.329 0.000 1.082 120 V CA 0.742 63.251 62.300 0.348 0.000 1.105 120 V CB -0.426 31.576 31.823 0.299 0.000 0.713 120 V HN 0.308 nan 8.190 nan 0.000 0.473 121 Q N 1.105 121.021 119.800 0.193 0.000 2.437 121 Q HA 0.056 4.392 4.340 -0.007 0.000 0.210 121 Q C 2.386 178.449 176.000 0.104 0.000 0.972 121 Q CA 1.504 57.399 55.803 0.153 0.000 0.903 121 Q CB -0.497 28.304 28.738 0.104 0.000 0.967 121 Q HN 0.782 nan 8.270 nan 0.000 0.486 122 A N -0.355 122.486 122.820 0.035 0.000 2.024 122 A HA -0.166 4.150 4.320 -0.007 0.000 0.220 122 A C 1.574 179.053 177.584 -0.175 0.000 1.164 122 A CA 0.798 52.767 52.037 -0.113 0.000 0.643 122 A CB -0.903 17.959 19.000 -0.231 0.000 0.806 122 A HN 0.467 nan 8.150 nan 0.000 0.451 123 W N 0.032 121.373 121.300 0.069 0.000 2.611 123 W HA 0.076 4.733 4.660 -0.005 0.000 0.251 123 W C 1.500 178.061 176.519 0.071 0.000 1.265 123 W CA 0.836 58.229 57.345 0.079 0.000 1.295 123 W CB -0.080 29.437 29.460 0.095 0.000 1.129 123 W HN 0.507 nan 8.180 nan 0.000 0.630 124 I N -2.560 118.142 120.570 0.220 0.000 3.927 124 I HA 0.466 4.632 4.170 -0.007 0.000 0.332 124 I C 1.191 177.353 176.117 0.075 0.000 1.485 124 I CA -0.659 60.727 61.300 0.143 0.000 1.131 124 I CB -1.046 37.035 38.000 0.135 0.000 1.092 124 I HN -0.232 nan 8.210 nan 0.000 0.410 125 R N 1.553 122.076 120.500 0.038 0.000 2.623 125 R HA 0.514 4.850 4.340 -0.007 0.000 0.271 125 R C 1.305 177.611 176.300 0.011 0.000 1.043 125 R CA 0.504 56.609 56.100 0.008 0.000 1.083 125 R CB -0.799 29.482 30.300 -0.032 0.000 0.974 125 R HN 0.961 nan 8.270 nan 0.000 0.436 126 G N -0.335 108.471 108.800 0.010 0.000 2.268 126 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.240 126 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.240 126 G C 0.602 175.512 174.900 0.015 0.000 1.010 126 G CA 0.250 45.355 45.100 0.009 0.000 0.618 126 G HN 1.160 nan 8.290 nan 0.000 0.516 127 c N 0.828 119.442 118.600 0.023 0.000 2.605 127 c HA 0.740 5.306 4.570 -0.007 0.000 0.404 127 c C 0.903 175.004 174.090 0.018 0.000 1.284 127 c CA -0.354 55.989 56.329 0.023 0.000 2.199 127 c CB 1.180 43.710 42.510 0.034 0.000 2.647 127 c HN 0.559 nan 8.230 nan 0.000 0.604 128 R N 1.636 122.144 120.500 0.013 0.000 2.332 128 R HA 0.742 5.078 4.340 -0.007 0.000 0.306 128 R C -0.559 175.745 176.300 0.007 0.000 1.117 128 R CA 0.076 56.181 56.100 0.009 0.000 1.108 128 R CB -0.067 30.236 30.300 0.005 0.000 1.126 128 R HN 0.939 nan 8.270 nan 0.000 0.548 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 129 L CA 0.000 nan 54.840 nan 0.000 0.813 129 L CB 0.000 nan 42.059 nan 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502