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 1ghq_1_B DATA FIRST_RESID 1 DATA SEQUENCE AIScGSPPPI LNGRISYYST PIAVGTVIRY ScSGTFRLIG EKSLLcITKD DATA SEQUENCE KVDGTWDKPA PKcEYFNKYS ScPEPIVPGG YKIRGSTPYR HGDSVTFAcK DATA SEQUENCE TNFSMNGNKS VWcQANNMWG PTRLPTcVS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 2 I N 2.269 122.817 120.570 -0.037 0.000 2.710 2 I HA 0.320 4.490 4.170 0.000 0.000 0.286 2 I C 0.967 177.040 176.117 -0.073 0.000 1.181 2 I CA 0.850 62.117 61.300 -0.054 0.000 1.430 2 I CB 0.895 38.858 38.000 -0.060 0.000 1.367 2 I HN 0.809 nan 8.210 nan 0.000 0.577 3 S N 5.158 120.805 115.700 -0.088 0.000 2.661 3 S HA 0.622 5.092 4.470 0.000 0.000 0.285 3 S C -0.890 173.602 174.600 -0.180 0.000 1.138 3 S CA -0.907 57.223 58.200 -0.116 0.000 0.855 3 S CB 1.824 64.985 63.200 -0.064 0.000 1.136 3 S HN 0.602 nan 8.310 nan 0.000 0.484 4 c N 0.770 119.212 118.600 -0.264 0.000 2.470 4 c HA 0.929 5.499 4.570 0.000 0.000 0.341 4 c C 1.413 175.421 174.090 -0.136 0.000 1.190 4 c CA -0.064 56.036 56.329 -0.382 0.000 1.904 4 c CB 0.980 42.880 42.510 -1.017 0.000 2.354 4 c HN 1.154 nan 8.230 nan 0.000 0.509 5 G N 0.522 109.310 108.800 -0.019 0.000 2.543 5 G HA2 0.416 4.376 3.960 0.000 0.000 0.290 5 G HA3 0.416 4.376 3.960 0.000 0.000 0.290 5 G C -0.075 174.983 174.900 0.264 0.000 1.310 5 G CA -0.083 45.080 45.100 0.106 0.000 1.025 5 G HN 0.809 nan 8.290 nan 0.000 0.502 6 S N 1.287 117.105 115.700 0.197 0.000 2.563 6 S HA 0.166 4.636 4.470 0.000 0.000 0.294 6 S C -1.524 173.169 174.600 0.155 0.000 1.279 6 S CA -0.894 57.406 58.200 0.165 0.000 1.069 6 S CB 0.198 63.478 63.200 0.133 0.000 0.828 6 S HN 0.427 nan 8.310 nan 0.000 0.497 7 P HA 0.209 nan 4.420 nan 0.000 0.269 7 P C -2.679 174.510 177.300 -0.185 0.000 1.215 7 P CA -1.367 61.469 63.100 -0.440 0.000 0.780 7 P CB -0.573 30.631 31.700 -0.826 0.000 0.898 8 P HA 0.172 nan 4.420 nan 0.000 0.271 8 P C -2.196 175.131 177.300 0.045 0.000 1.216 8 P CA -1.252 61.827 63.100 -0.035 0.000 0.771 8 P CB -0.775 30.889 31.700 -0.060 0.000 0.864 9 P HA 0.248 nan 4.420 nan 0.000 0.273 9 P C -0.438 176.911 177.300 0.081 0.000 1.250 9 P CA -0.073 63.053 63.100 0.042 0.000 0.793 9 P CB 0.928 32.637 31.700 0.014 0.000 1.011 10 I N 0.592 121.200 120.570 0.064 0.000 2.497 10 I HA 0.233 4.403 4.170 0.000 0.000 0.284 10 I C -0.549 175.554 176.117 -0.022 0.000 1.060 10 I CA -1.166 60.167 61.300 0.054 0.000 1.071 10 I CB 0.838 38.946 38.000 0.179 0.000 1.216 10 I HN 0.129 nan 8.210 nan 0.000 0.442 11 L N 7.819 129.018 121.223 -0.040 0.000 2.453 11 L HA 0.214 4.554 4.340 0.000 0.000 0.272 11 L C 0.946 177.716 176.870 -0.167 0.000 1.182 11 L CA 0.015 54.809 54.840 -0.076 0.000 0.858 11 L CB -0.018 42.015 42.059 -0.045 0.000 1.120 11 L HN 0.761 nan 8.230 nan 0.000 0.474 12 N N 1.311 119.866 118.700 -0.241 0.000 2.741 12 N HA -0.151 4.589 4.740 0.000 0.000 0.251 12 N C -0.019 175.240 175.510 -0.419 0.000 1.112 12 N CA 1.037 53.804 53.050 -0.471 0.000 0.750 12 N CB -0.919 36.983 38.487 -0.974 0.000 1.119 12 N HN 0.939 nan 8.380 nan 0.000 0.561 13 G N -0.954 107.714 108.800 -0.220 0.000 3.022 13 G HA2 0.801 4.761 3.960 0.000 0.000 0.284 13 G HA3 0.801 4.761 3.960 0.000 0.000 0.284 13 G C -0.696 174.130 174.900 -0.122 0.000 1.375 13 G CA -0.674 44.338 45.100 -0.147 0.000 0.902 13 G HN 0.101 nan 8.290 nan 0.000 0.538 14 R N -1.290 119.138 120.500 -0.120 0.000 2.837 14 R HA 0.648 4.988 4.340 0.000 0.000 0.271 14 R C -1.150 174.999 176.300 -0.252 0.000 0.993 14 R CA -0.760 55.239 56.100 -0.169 0.000 0.931 14 R CB 2.493 32.690 30.300 -0.173 0.000 1.206 14 R HN 0.368 nan 8.270 nan 0.000 0.474 15 I N 1.046 121.424 120.570 -0.321 0.000 2.545 15 I HA 0.206 4.376 4.170 0.000 0.000 0.292 15 I C 0.320 176.244 176.117 -0.322 0.000 1.040 15 I CA -0.731 60.290 61.300 -0.465 0.000 1.068 15 I CB 2.300 40.005 38.000 -0.491 0.000 1.251 15 I HN 0.708 nan 8.210 nan 0.000 0.424 16 S N 4.295 119.831 115.700 -0.273 0.000 2.576 16 S HA 0.206 4.676 4.470 0.000 0.000 0.272 16 S C -0.409 174.140 174.600 -0.085 0.000 1.352 16 S CA -0.314 57.755 58.200 -0.218 0.000 1.021 16 S CB 0.187 63.326 63.200 -0.103 0.000 0.887 16 S HN 0.377 nan 8.310 nan 0.000 0.542 17 Y N 1.895 122.177 120.300 -0.031 0.000 2.511 17 Y HA 0.314 4.864 4.550 0.000 0.000 0.332 17 Y C 0.267 176.174 175.900 0.012 0.000 1.177 17 Y CA -0.347 57.703 58.100 -0.083 0.000 1.422 17 Y CB 0.304 38.713 38.460 -0.084 0.000 1.271 17 Y HN 0.783 nan 8.280 nan 0.000 0.550 18 Y N -0.603 119.790 120.300 0.155 0.000 2.524 18 Y HA 0.644 5.194 4.550 0.000 0.000 0.347 18 Y C -0.799 175.149 175.900 0.081 0.000 1.005 18 Y CA -1.793 56.369 58.100 0.103 0.000 1.025 18 Y CB 0.700 39.220 38.460 0.099 0.000 1.275 18 Y HN 0.476 nan 8.280 nan 0.000 0.460 19 S N 0.778 116.619 115.700 0.236 0.000 2.646 19 S HA 0.637 5.107 4.470 0.000 0.000 0.276 19 S C -0.352 174.387 174.600 0.232 0.000 1.222 19 S CA -0.604 57.680 58.200 0.141 0.000 1.014 19 S CB 1.733 64.988 63.200 0.093 0.000 0.991 19 S HN 0.885 nan 8.310 nan 0.000 0.533 20 T N 2.305 116.945 114.554 0.143 0.000 2.855 20 T HA 0.632 4.982 4.350 0.000 0.000 0.281 20 T C -2.325 172.425 174.700 0.083 0.000 1.007 20 T CA -1.409 60.779 62.100 0.146 0.000 1.009 20 T CB 0.413 69.355 68.868 0.123 0.000 0.983 20 T HN 0.766 nan 8.240 nan 0.000 0.455 21 P HA 0.435 nan 4.420 nan 0.000 0.276 21 P C -0.682 176.668 177.300 0.083 0.000 1.252 21 P CA -0.558 62.587 63.100 0.076 0.000 0.802 21 P CB 0.698 32.421 31.700 0.038 0.000 1.035 22 I N 1.046 121.660 120.570 0.073 0.000 2.389 22 I HA 0.206 4.376 4.170 0.000 0.000 0.295 22 I C 0.981 177.066 176.117 -0.053 0.000 1.117 22 I CA -0.353 60.970 61.300 0.038 0.000 1.317 22 I CB 0.164 38.178 38.000 0.023 0.000 1.431 22 I HN 0.400 nan 8.210 nan 0.000 0.521 23 A N 6.395 129.198 122.820 -0.028 0.000 2.322 23 A HA 0.450 4.770 4.320 0.000 0.000 0.269 23 A C 0.185 177.708 177.584 -0.102 0.000 1.094 23 A CA -0.470 51.534 52.037 -0.055 0.000 0.807 23 A CB 0.589 19.579 19.000 -0.016 0.000 1.047 23 A HN 0.438 nan 8.150 nan 0.000 0.487 24 V N 1.566 121.415 119.914 -0.108 0.000 2.617 24 V HA 0.352 4.472 4.120 0.000 0.000 0.304 24 V C 1.617 177.668 176.094 -0.072 0.000 1.040 24 V CA 2.127 64.355 62.300 -0.120 0.000 1.149 24 V CB 0.133 31.902 31.823 -0.090 0.000 0.914 24 V HN 1.937 nan 8.190 nan 0.000 0.487 25 G N 3.643 112.403 108.800 -0.067 0.000 2.213 25 G HA2 -0.227 3.733 3.960 0.000 0.000 0.236 25 G HA3 -0.227 3.733 3.960 0.000 0.000 0.236 25 G C 0.345 175.260 174.900 0.024 0.000 0.991 25 G CA 0.039 45.132 45.100 -0.012 0.000 0.629 25 G HN 0.762 nan 8.290 nan 0.000 0.517 26 T N 1.193 115.757 114.554 0.017 0.000 2.916 26 T HA 0.448 4.798 4.350 0.000 0.000 0.303 26 T C 0.306 175.124 174.700 0.196 0.000 1.025 26 T CA 0.363 62.524 62.100 0.101 0.000 1.142 26 T CB 2.163 71.102 68.868 0.119 0.000 0.947 26 T HN 0.515 nan 8.240 nan 0.000 0.544 27 V N 5.175 125.203 119.914 0.190 0.000 2.448 27 V HA 0.426 4.546 4.120 0.000 0.000 0.295 27 V C -0.267 175.928 176.094 0.168 0.000 1.025 27 V CA -0.879 61.538 62.300 0.196 0.000 0.859 27 V CB 1.519 33.418 31.823 0.127 0.000 0.988 27 V HN 0.683 nan 8.190 nan 0.000 0.431 28 I N 4.657 125.308 120.570 0.136 0.000 2.493 28 I HA 0.578 4.748 4.170 0.000 0.000 0.298 28 I C 0.026 176.150 176.117 0.012 0.000 0.998 28 I CA -0.684 60.609 61.300 -0.012 0.000 1.137 28 I CB 1.908 39.737 38.000 -0.285 0.000 1.310 28 I HN 0.593 nan 8.210 nan 0.000 0.445 29 R N 4.439 124.907 120.500 -0.053 0.000 2.480 29 R HA 0.505 4.845 4.340 0.000 0.000 0.306 29 R C -1.655 174.598 176.300 -0.077 0.000 0.958 29 R CA -0.485 55.620 56.100 0.008 0.000 0.861 29 R CB 1.357 31.657 30.300 -0.000 0.000 1.171 29 R HN 0.348 nan 8.270 nan 0.000 0.445 30 Y N 1.162 121.398 120.300 -0.107 0.000 2.419 30 Y HA 0.503 5.053 4.550 0.000 0.000 0.328 30 Y C 0.356 176.196 175.900 -0.101 0.000 1.162 30 Y CA -0.254 57.774 58.100 -0.120 0.000 1.174 30 Y CB 2.229 40.602 38.460 -0.145 0.000 1.228 30 Y HN 0.686 nan 8.280 nan 0.000 0.473 31 S N -0.137 115.584 115.700 0.035 0.000 2.596 31 S HA 0.794 5.264 4.470 0.000 0.000 0.270 31 S C -1.566 173.020 174.600 -0.023 0.000 1.155 31 S CA -0.941 57.257 58.200 -0.004 0.000 0.827 31 S CB 1.018 64.198 63.200 -0.033 0.000 1.130 31 S HN 0.630 nan 8.310 nan 0.000 0.467 32 c N 1.395 119.986 118.600 -0.015 0.000 2.614 32 c HA 0.843 5.413 4.570 0.000 0.000 0.320 32 c C 1.168 175.270 174.090 0.020 0.000 1.200 32 c CA -0.563 55.757 56.329 -0.015 0.000 1.700 32 c CB 1.485 44.025 42.510 0.050 0.000 2.275 32 c HN 1.017 nan 8.230 nan 0.000 0.492 33 S N 1.092 116.810 115.700 0.029 0.000 2.614 33 S HA 0.189 4.659 4.470 0.000 0.000 0.251 33 S C 1.501 176.197 174.600 0.160 0.000 1.388 33 S CA 0.314 58.577 58.200 0.106 0.000 0.973 33 S CB -0.004 63.308 63.200 0.186 0.000 0.926 33 S HN 1.075 nan 8.310 nan 0.000 0.580 34 G N 0.046 108.926 108.800 0.134 0.000 2.448 34 G HA2 -0.083 3.877 3.960 0.000 0.000 0.218 34 G HA3 -0.083 3.877 3.960 0.000 0.000 0.218 34 G C 1.102 176.035 174.900 0.055 0.000 1.135 34 G CA 0.963 46.103 45.100 0.067 0.000 0.784 34 G HN 0.786 nan 8.290 nan 0.000 0.543 35 T N -2.441 112.212 114.554 0.165 0.000 3.163 35 T HA 0.488 4.838 4.350 0.000 0.000 0.252 35 T C 0.065 174.700 174.700 -0.109 0.000 1.056 35 T CA -0.547 61.578 62.100 0.042 0.000 0.947 35 T CB -0.288 68.660 68.868 0.133 0.000 1.016 35 T HN -0.029 nan 8.240 nan 0.000 0.554 36 F N 0.996 120.985 119.950 0.066 0.000 2.598 36 F HA 0.750 5.277 4.527 -0.000 0.000 0.327 36 F C 0.330 176.106 175.800 -0.039 0.000 1.057 36 F CA -1.427 56.623 58.000 0.083 0.000 0.957 36 F CB 1.569 40.635 39.000 0.109 0.000 1.278 36 F HN -0.271 nan 8.300 nan 0.000 0.484 37 R N 1.667 122.241 120.500 0.124 0.000 2.621 37 R HA 0.458 4.798 4.340 0.000 0.000 0.292 37 R C -1.549 174.740 176.300 -0.018 0.000 0.969 37 R CA -1.116 54.943 56.100 -0.068 0.000 0.887 37 R CB 2.042 32.121 30.300 -0.369 0.000 1.180 37 R HN 0.551 nan 8.270 nan 0.000 0.450 38 L N 4.062 125.264 121.223 -0.034 0.000 2.360 38 L HA 0.320 4.660 4.340 0.000 0.000 0.276 38 L C -0.503 176.242 176.870 -0.209 0.000 1.121 38 L CA 0.197 54.983 54.840 -0.091 0.000 0.845 38 L CB 0.383 42.391 42.059 -0.085 0.000 1.143 38 L HN 0.396 nan 8.230 nan 0.000 0.452 39 I N 5.982 126.382 120.570 -0.284 0.000 2.355 39 I HA 0.696 4.866 4.170 0.000 0.000 0.288 39 I C 0.650 176.301 176.117 -0.776 0.000 0.999 39 I CA -0.174 60.861 61.300 -0.442 0.000 1.163 39 I CB 0.161 38.097 38.000 -0.106 0.000 1.316 39 I HN 0.769 nan 8.210 nan 0.000 0.454 40 G N 5.744 113.487 108.800 -1.761 0.000 2.555 40 G HA2 -0.107 3.853 3.960 0.000 0.000 0.686 40 G HA3 -0.107 3.853 3.960 0.000 0.000 0.686 40 G C -0.602 173.467 174.900 -1.385 0.000 1.275 40 G CA -0.932 43.234 45.100 -1.556 0.000 0.871 40 G HN 0.493 nan 8.290 nan 0.000 0.603 41 E N 0.345 120.112 120.200 -0.721 0.000 2.415 41 E HA 0.085 4.435 4.350 0.000 0.000 0.263 41 E C 1.715 178.187 176.600 -0.213 0.000 0.995 41 E CA 0.353 56.626 56.400 -0.212 0.000 0.915 41 E CB 0.969 30.668 29.700 -0.001 0.000 0.951 41 E HN 0.673 nan 8.360 nan 0.000 0.449 42 K N 0.937 121.290 120.400 -0.079 0.000 2.296 42 K HA 0.057 4.377 4.320 0.000 0.000 0.200 42 K C 0.329 176.964 176.600 0.058 0.000 1.048 42 K CA 0.395 56.666 56.287 -0.026 0.000 0.966 42 K CB 0.326 32.846 32.500 0.032 0.000 0.754 42 K HN 0.027 nan 8.250 nan 0.000 0.466 43 S N 1.373 117.105 115.700 0.053 0.000 2.454 43 S HA 0.468 4.938 4.470 0.000 0.000 0.306 43 S C -0.583 174.068 174.600 0.085 0.000 1.100 43 S CA -0.977 57.279 58.200 0.094 0.000 1.087 43 S CB 1.393 64.647 63.200 0.090 0.000 1.019 43 S HN 0.156 nan 8.310 nan 0.000 0.480 44 L N 3.081 124.378 121.223 0.124 0.000 2.334 44 L HA 0.605 4.945 4.340 0.000 0.000 0.273 44 L C -0.674 176.398 176.870 0.335 0.000 1.013 44 L CA -0.774 54.168 54.840 0.171 0.000 0.816 44 L CB 1.379 43.481 42.059 0.072 0.000 1.278 44 L HN 0.414 nan 8.230 nan 0.000 0.431 45 L N 2.129 123.576 121.223 0.374 0.000 2.341 45 L HA 0.409 4.749 4.340 0.000 0.000 0.278 45 L C -0.555 176.446 176.870 0.219 0.000 1.005 45 L CA -0.447 54.570 54.840 0.295 0.000 0.818 45 L CB 2.030 44.175 42.059 0.145 0.000 1.259 45 L HN 0.754 nan 8.230 nan 0.000 0.418 46 c N 6.679 125.244 118.600 -0.058 0.000 2.482 46 c HA 0.522 5.092 4.570 0.000 0.000 0.378 46 c C 0.210 174.147 174.090 -0.255 0.000 1.284 46 c CA -0.482 55.515 56.329 -0.552 0.000 1.826 46 c CB -1.268 40.763 42.510 -0.799 0.000 2.473 46 c HN 0.690 nan 8.230 nan 0.000 0.562 47 I N 3.794 124.229 120.570 -0.224 0.000 3.206 47 I HA 0.511 4.681 4.170 0.000 0.000 0.313 47 I C -0.038 176.000 176.117 -0.131 0.000 1.103 47 I CA -0.400 60.826 61.300 -0.123 0.000 0.985 47 I CB 2.489 40.455 38.000 -0.057 0.000 1.240 47 I HN 0.546 nan 8.210 nan 0.000 0.464 48 T N 1.478 115.982 114.554 -0.084 0.000 2.937 48 T HA 0.336 4.686 4.350 0.000 0.000 0.297 48 T C 0.228 174.901 174.700 -0.046 0.000 0.991 48 T CA -0.566 61.490 62.100 -0.073 0.000 0.990 48 T CB 1.053 69.880 68.868 -0.068 0.000 0.991 48 T HN 0.558 nan 8.240 nan 0.000 0.440 49 K N 2.303 122.681 120.400 -0.038 0.000 2.242 49 K HA 0.062 4.382 4.320 0.000 0.000 0.200 49 K C 0.829 177.417 176.600 -0.020 0.000 1.050 49 K CA 0.844 57.117 56.287 -0.023 0.000 0.981 49 K CB 0.278 32.768 32.500 -0.017 0.000 0.795 49 K HN 0.726 nan 8.250 nan 0.000 0.477 50 D N 0.096 120.482 120.400 -0.024 0.000 2.395 50 D HA 0.038 4.678 4.640 0.000 0.000 0.213 50 D C -0.010 176.277 176.300 -0.021 0.000 1.110 50 D CA -0.122 53.867 54.000 -0.019 0.000 0.835 50 D CB 0.217 41.006 40.800 -0.017 0.000 0.965 50 D HN -0.064 nan 8.370 nan 0.000 0.505 51 K N -0.959 119.425 120.400 -0.026 0.000 3.274 51 K HA -0.162 4.158 4.320 0.000 0.000 0.300 51 K C 0.288 176.872 176.600 -0.026 0.000 1.230 51 K CA 0.702 56.973 56.287 -0.026 0.000 0.884 51 K CB -1.457 31.031 32.500 -0.019 0.000 1.242 51 K HN 0.223 nan 8.250 nan 0.000 0.467 52 V N -0.822 119.074 119.914 -0.029 0.000 3.102 52 V HA 0.065 4.185 4.120 0.000 0.000 0.225 52 V C 0.471 176.543 176.094 -0.036 0.000 1.301 52 V CA 0.658 62.941 62.300 -0.028 0.000 1.308 52 V CB 0.545 32.355 31.823 -0.022 0.000 1.129 52 V HN 0.135 nan 8.190 nan 0.000 0.502 53 D N 0.339 120.715 120.400 -0.041 0.000 2.228 53 D HA 0.549 5.189 4.640 0.000 0.000 0.247 53 D C -0.061 176.192 176.300 -0.079 0.000 0.995 53 D CA 0.168 54.136 54.000 -0.053 0.000 0.903 53 D CB 2.120 42.895 40.800 -0.041 0.000 1.205 53 D HN 0.287 nan 8.370 nan 0.000 0.459 54 G N -0.732 108.001 108.800 -0.111 0.000 2.389 54 G HA2 0.524 4.484 3.960 0.000 0.000 0.328 54 G HA3 0.524 4.484 3.960 0.000 0.000 0.328 54 G C -0.669 174.108 174.900 -0.206 0.000 1.133 54 G CA -0.282 44.713 45.100 -0.175 0.000 0.891 54 G HN 0.312 nan 8.290 nan 0.000 0.485 55 T N 0.105 114.512 114.554 -0.244 0.000 2.900 55 T HA 0.479 4.829 4.350 0.000 0.000 0.303 55 T C -1.295 173.229 174.700 -0.294 0.000 1.142 55 T CA -0.632 61.341 62.100 -0.213 0.000 1.007 55 T CB 0.813 69.641 68.868 -0.066 0.000 1.156 55 T HN 0.435 nan 8.240 nan 0.000 0.490 56 W N 2.620 123.911 121.300 -0.015 0.000 2.170 56 W HA 0.236 4.896 4.660 -0.000 0.000 0.336 56 W C 1.595 178.107 176.519 -0.012 0.000 1.283 56 W CA -0.235 57.101 57.345 -0.014 0.000 1.224 56 W CB 0.626 30.078 29.460 -0.013 0.000 1.132 56 W HN 0.782 nan 8.180 nan 0.000 0.571 57 D N 0.858 121.390 120.400 0.220 0.000 2.363 57 D HA -0.068 4.572 4.640 0.000 0.000 0.220 57 D C 0.055 176.417 176.300 0.103 0.000 0.994 57 D CA 0.664 54.734 54.000 0.118 0.000 0.890 57 D CB 0.002 40.857 40.800 0.091 0.000 0.906 57 D HN 0.528 nan 8.370 nan 0.000 0.530 58 K N -1.412 119.061 120.400 0.121 0.000 2.578 58 K HA 0.576 4.896 4.320 0.000 0.000 0.287 58 K C -3.343 173.265 176.600 0.013 0.000 1.010 58 K CA -1.694 54.623 56.287 0.051 0.000 0.889 58 K CB 0.790 33.302 32.500 0.020 0.000 1.514 58 K HN -0.316 nan 8.250 nan 0.000 0.424 59 P HA 0.142 nan 4.420 nan 0.000 0.274 59 P C -0.897 176.272 177.300 -0.218 0.000 1.237 59 P CA -0.430 62.617 63.100 -0.087 0.000 0.793 59 P CB 0.661 32.318 31.700 -0.072 0.000 0.977 60 A N 3.133 125.774 122.820 -0.299 0.000 2.445 60 A HA 0.427 4.747 4.320 0.000 0.000 0.242 60 A C -1.831 175.446 177.584 -0.511 0.000 1.075 60 A CA -0.836 50.841 52.037 -0.601 0.000 0.777 60 A CB -1.065 17.604 19.000 -0.551 0.000 1.013 60 A HN 0.448 nan 8.150 nan 0.000 0.493 61 P HA 0.398 nan 4.420 nan 0.000 0.279 61 P C -0.840 176.273 177.300 -0.311 0.000 1.282 61 P CA -0.309 62.524 63.100 -0.445 0.000 0.788 61 P CB 0.824 32.236 31.700 -0.480 0.000 1.139 62 K N -0.867 119.406 120.400 -0.213 0.000 2.350 62 K HA 0.558 4.878 4.320 0.000 0.000 0.241 62 K C -1.053 175.517 176.600 -0.051 0.000 0.994 62 K CA -0.695 55.530 56.287 -0.103 0.000 0.839 62 K CB 1.653 34.121 32.500 -0.052 0.000 1.244 62 K HN 0.383 nan 8.250 nan 0.000 0.443 63 c N 1.660 120.266 118.600 0.009 0.000 2.298 63 c HA 0.347 4.917 4.570 0.000 0.000 0.323 63 c C -0.415 173.847 174.090 0.287 0.000 1.284 63 c CA -0.697 55.690 56.329 0.097 0.000 1.577 63 c CB 0.000 42.487 42.510 -0.038 0.000 2.249 63 c HN 0.683 nan 8.230 nan 0.000 0.497 64 E N 1.462 121.885 120.200 0.372 0.000 2.171 64 E HA 0.222 4.572 4.350 0.000 0.000 0.271 64 E C -1.016 175.881 176.600 0.493 0.000 0.916 64 E CA -0.585 56.084 56.400 0.447 0.000 0.774 64 E CB 1.554 31.505 29.700 0.418 0.000 1.128 64 E HN 0.638 nan 8.360 nan 0.000 0.403 65 Y N 3.217 123.598 120.300 0.135 0.000 2.717 65 Y HA -0.082 4.468 4.550 -0.000 0.000 0.330 65 Y C -0.269 175.613 175.900 -0.031 0.000 1.217 65 Y CA -0.356 57.429 58.100 -0.526 0.000 1.506 65 Y CB 0.042 38.240 38.460 -0.437 0.000 1.268 65 Y HN 0.429 nan 8.280 nan 0.000 0.561 66 F N 7.452 127.000 119.950 -0.670 0.000 2.578 66 F HA 0.107 4.634 4.527 0.000 0.000 0.381 66 F C -0.071 175.554 175.800 -0.292 0.000 1.069 66 F CA -0.187 57.629 58.000 -0.306 0.000 1.231 66 F CB 0.055 38.833 39.000 -0.371 0.000 1.086 66 F HN 0.570 nan 8.300 nan 0.000 0.564 67 N N 6.140 124.525 118.700 -0.525 0.000 2.626 67 N HA 0.086 4.826 4.740 0.000 0.000 0.242 67 N C 0.588 175.469 175.510 -1.048 0.000 1.005 67 N CA -0.395 52.235 53.050 -0.700 0.000 0.905 67 N CB 0.929 39.149 38.487 -0.446 0.000 1.128 67 N HN 0.804 nan 8.380 nan 0.000 0.512 68 K N 2.162 121.691 120.400 -1.452 0.000 2.360 68 K HA -0.116 4.204 4.320 0.000 0.000 0.201 68 K C 0.334 176.460 176.600 -0.790 0.000 1.046 68 K CA 1.335 56.915 56.287 -1.177 0.000 0.945 68 K CB -0.141 31.787 32.500 -0.954 0.000 0.750 68 K HN 0.428 nan 8.250 nan 0.000 0.464 69 Y N 1.530 121.654 120.300 -0.294 0.000 2.510 69 Y HA 0.184 4.734 4.550 0.000 0.000 0.273 69 Y C 0.770 176.584 175.900 -0.144 0.000 1.119 69 Y CA -0.464 57.533 58.100 -0.170 0.000 1.286 69 Y CB 0.358 38.730 38.460 -0.147 0.000 1.061 69 Y HN -0.081 nan 8.280 nan 0.000 0.542 70 S N 0.936 116.573 115.700 -0.105 0.000 2.568 70 S HA 0.307 4.777 4.470 0.000 0.000 0.282 70 S C 0.222 174.795 174.600 -0.046 0.000 1.338 70 S CA -0.172 57.967 58.200 -0.102 0.000 1.045 70 S CB 0.591 63.655 63.200 -0.226 0.000 0.873 70 S HN 0.352 nan 8.310 nan 0.000 0.516 71 S N 0.721 116.397 115.700 -0.039 0.000 2.543 71 S HA 0.544 5.014 4.470 0.000 0.000 0.273 71 S C -0.915 173.665 174.600 -0.033 0.000 1.152 71 S CA -0.946 57.254 58.200 -0.000 0.000 0.910 71 S CB 0.261 63.484 63.200 0.038 0.000 1.105 71 S HN 0.674 nan 8.310 nan 0.000 0.465 72 c N 4.130 122.704 118.600 -0.044 0.000 2.391 72 c HA 0.809 5.379 4.570 0.000 0.000 0.339 72 c C -1.954 172.244 174.090 0.179 0.000 1.205 72 c CA -1.200 55.040 56.329 -0.148 0.000 1.937 72 c CB 1.094 43.098 42.510 -0.843 0.000 2.341 72 c HN 0.814 nan 8.230 nan 0.000 0.516 73 P HA 0.135 nan 4.420 nan 0.000 0.274 73 P C -0.737 176.810 177.300 0.411 0.000 1.246 73 P CA -0.011 63.268 63.100 0.299 0.000 0.795 73 P CB 0.508 32.329 31.700 0.203 0.000 1.006 74 E N 2.756 123.159 120.200 0.338 0.000 2.480 74 E HA 0.032 4.382 4.350 0.000 0.000 0.258 74 E C -1.801 174.808 176.600 0.015 0.000 0.984 74 E CA -1.235 55.290 56.400 0.209 0.000 0.930 74 E CB -0.210 29.651 29.700 0.268 0.000 0.936 74 E HN 0.255 nan 8.360 nan 0.000 0.466 75 P HA 0.200 nan 4.420 nan 0.000 0.287 75 P C -0.849 176.386 177.300 -0.109 0.000 1.281 75 P CA -0.040 62.827 63.100 -0.388 0.000 0.781 75 P CB 0.605 31.657 31.700 -1.081 0.000 0.903 76 I N 3.234 123.728 120.570 -0.128 0.000 2.465 76 I HA 0.343 4.513 4.170 0.000 0.000 0.291 76 I C -0.224 175.748 176.117 -0.242 0.000 1.014 76 I CA -1.158 60.089 61.300 -0.090 0.000 1.093 76 I CB 2.545 40.523 38.000 -0.036 0.000 1.267 76 I HN 0.015 nan 8.210 nan 0.000 0.431 77 V N 7.464 127.212 119.914 -0.277 0.000 2.325 77 V HA 0.292 4.412 4.120 0.000 0.000 0.280 77 V C -2.086 173.882 176.094 -0.209 0.000 1.016 77 V CA -1.621 60.454 62.300 -0.375 0.000 0.818 77 V CB 1.307 32.703 31.823 -0.712 0.000 1.019 77 V HN 0.588 nan 8.190 nan 0.000 0.434 78 P HA 0.120 nan 4.420 nan 0.000 0.264 78 P C 1.006 178.169 177.300 -0.229 0.000 1.183 78 P CA 1.344 64.357 63.100 -0.144 0.000 0.763 78 P CB 0.932 32.579 31.700 -0.088 0.000 0.807 79 G N 1.347 109.922 108.800 -0.375 0.000 2.179 79 G HA2 -0.129 3.831 3.960 0.000 0.000 0.260 79 G HA3 -0.129 3.831 3.960 0.000 0.000 0.260 79 G C 0.373 174.922 174.900 -0.585 0.000 0.977 79 G CA 0.015 44.582 45.100 -0.889 0.000 0.641 79 G HN 0.964 nan 8.290 nan 0.000 0.533 80 G N -1.146 107.512 108.800 -0.237 0.000 2.949 80 G HA2 0.949 4.909 3.960 0.000 0.000 0.285 80 G HA3 0.949 4.909 3.960 0.000 0.000 0.285 80 G C -0.893 174.099 174.900 0.154 0.000 1.395 80 G CA -0.312 44.755 45.100 -0.055 0.000 0.901 80 G HN 1.459 nan 8.290 nan 0.000 0.519 81 Y N -2.178 118.171 120.300 0.082 0.000 2.638 81 Y HA 0.720 5.270 4.550 -0.000 0.000 0.335 81 Y C -0.519 175.384 175.900 0.006 0.000 1.155 81 Y CA -1.540 56.601 58.100 0.069 0.000 1.046 81 Y CB 1.134 39.585 38.460 -0.015 0.000 1.303 81 Y HN 0.413 nan 8.280 nan 0.000 0.460 82 K N 2.433 122.777 120.400 -0.094 0.000 2.276 82 K HA 0.363 4.683 4.320 0.000 0.000 0.283 82 K C 0.388 176.870 176.600 -0.197 0.000 1.044 82 K CA -0.082 55.951 56.287 -0.423 0.000 0.944 82 K CB 1.248 33.490 32.500 -0.431 0.000 1.012 82 K HN 0.841 nan 8.250 nan 0.000 0.472 83 I N -0.973 119.424 120.570 -0.288 0.000 4.082 83 I HA 0.259 4.429 4.170 0.000 0.000 0.337 83 I C 0.244 176.281 176.117 -0.134 0.000 1.352 83 I CA -0.338 60.885 61.300 -0.130 0.000 1.097 83 I CB 0.434 38.359 38.000 -0.125 0.000 1.048 83 I HN 0.390 nan 8.210 nan 0.000 0.393 84 R N 1.345 121.719 120.500 -0.211 0.000 2.561 84 R HA 0.559 4.899 4.340 0.000 0.000 0.266 84 R C -0.821 175.365 176.300 -0.189 0.000 1.091 84 R CA 0.076 56.077 56.100 -0.165 0.000 0.927 84 R CB 1.826 32.036 30.300 -0.151 0.000 1.240 84 R HN 0.393 nan 8.270 nan 0.000 0.449 85 G N 1.757 110.496 108.800 -0.101 0.000 2.879 85 G HA2 -0.028 3.932 3.960 0.000 0.000 0.686 85 G HA3 -0.028 3.932 3.960 0.000 0.000 0.686 85 G C -0.944 173.979 174.900 0.038 0.000 1.115 85 G CA -0.237 44.844 45.100 -0.032 0.000 0.770 85 G HN 1.027 nan 8.290 nan 0.000 0.601 86 S N -0.028 115.713 115.700 0.068 0.000 2.671 86 S HA 0.866 5.336 4.470 0.000 0.000 0.277 86 S C 0.091 174.490 174.600 -0.335 0.000 1.165 86 S CA -0.061 58.152 58.200 0.021 0.000 0.822 86 S CB 1.497 64.678 63.200 -0.033 0.000 1.150 86 S HN 1.627 nan 8.310 nan 0.000 0.479 87 T N 3.497 117.688 114.554 -0.605 0.000 2.937 87 T HA 0.364 4.714 4.350 0.000 0.000 0.316 87 T C -2.010 172.448 174.700 -0.402 0.000 1.079 87 T CA -0.344 61.234 62.100 -0.869 0.000 1.131 87 T CB -0.597 67.995 68.868 -0.461 0.000 1.000 87 T HN 0.678 nan 8.240 nan 0.000 0.549 88 P HA 0.227 nan 4.420 nan 0.000 0.278 88 P C -1.353 175.730 177.300 -0.362 0.000 1.238 88 P CA -0.558 62.339 63.100 -0.338 0.000 0.794 88 P CB 0.451 32.076 31.700 -0.125 0.000 0.955 89 Y N 1.929 122.293 120.300 0.107 0.000 2.504 89 Y HA 0.304 4.854 4.550 -0.000 0.000 0.339 89 Y C 1.215 177.134 175.900 0.031 0.000 0.974 89 Y CA -0.828 57.348 58.100 0.126 0.000 1.232 89 Y CB 0.805 39.424 38.460 0.265 0.000 1.108 89 Y HN 0.056 nan 8.280 nan 0.000 0.509 90 R N -0.058 120.538 120.500 0.159 0.000 2.797 90 R HA 0.241 4.581 4.340 0.000 0.000 0.251 90 R C -0.531 175.876 176.300 0.178 0.000 1.107 90 R CA -1.547 54.633 56.100 0.133 0.000 1.084 90 R CB 0.209 30.590 30.300 0.137 0.000 1.205 90 R HN 0.593 nan 8.270 nan 0.000 0.515 91 H N 0.115 119.246 119.070 0.101 0.000 3.107 91 H HA 0.114 4.670 4.556 0.000 0.000 0.301 91 H C 1.173 176.612 175.328 0.184 0.000 0.981 91 H CA 1.627 57.754 56.048 0.132 0.000 1.443 91 H CB -0.187 29.674 29.762 0.164 0.000 1.479 91 H HN 0.818 nan 8.280 nan 0.000 0.564 92 G N 4.191 113.050 108.800 0.099 0.000 2.217 92 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 92 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 92 G C 0.136 175.166 174.900 0.218 0.000 0.990 92 G CA 0.166 45.312 45.100 0.077 0.000 0.627 92 G HN 0.677 nan 8.290 nan 0.000 0.522 93 D N 0.630 121.132 120.400 0.171 0.000 2.382 93 D HA 0.534 5.174 4.640 0.000 0.000 0.240 93 D C 0.441 176.808 176.300 0.112 0.000 1.146 93 D CA 1.008 55.101 54.000 0.154 0.000 0.897 93 D CB 1.558 42.485 40.800 0.212 0.000 1.197 93 D HN 0.293 nan 8.370 nan 0.000 0.432 94 S N 0.273 115.940 115.700 -0.055 0.000 2.566 94 S HA 0.682 5.152 4.470 0.000 0.000 0.298 94 S C -1.122 173.330 174.600 -0.248 0.000 1.083 94 S CA -0.670 57.286 58.200 -0.407 0.000 0.978 94 S CB 1.112 63.774 63.200 -0.897 0.000 1.073 94 S HN 0.121 nan 8.310 nan 0.000 0.491 95 V N 2.884 122.570 119.914 -0.380 0.000 2.709 95 V HA 0.591 4.711 4.120 0.000 0.000 0.308 95 V C -0.472 175.306 176.094 -0.527 0.000 1.062 95 V CA -0.573 61.448 62.300 -0.466 0.000 0.901 95 V CB 2.259 33.660 31.823 -0.703 0.000 1.003 95 V HN 0.986 nan 8.190 nan 0.000 0.425 96 T N 4.894 119.137 114.554 -0.519 0.000 2.792 96 T HA 0.684 5.034 4.350 0.000 0.000 0.280 96 T C -0.753 173.611 174.700 -0.560 0.000 0.990 96 T CA -0.113 61.748 62.100 -0.399 0.000 0.960 96 T CB 0.806 69.525 68.868 -0.249 0.000 0.939 96 T HN 0.275 nan 8.240 nan 0.000 0.439 97 F N 1.478 121.276 119.950 -0.254 0.000 2.450 97 F HA 0.793 5.320 4.527 0.000 0.000 0.328 97 F C 0.603 176.205 175.800 -0.330 0.000 1.068 97 F CA -0.762 57.055 58.000 -0.304 0.000 1.007 97 F CB 1.285 40.119 39.000 -0.276 0.000 1.251 97 F HN 0.631 nan 8.300 nan 0.000 0.492 98 A N 0.189 122.820 122.820 -0.314 0.000 2.539 98 A HA 0.685 5.005 4.320 0.000 0.000 0.296 98 A C -1.591 175.769 177.584 -0.374 0.000 1.073 98 A CA -0.658 51.156 52.037 -0.372 0.000 0.700 98 A CB 0.797 19.481 19.000 -0.526 0.000 1.296 98 A HN 0.788 nan 8.150 nan 0.000 0.405 99 c N 1.369 119.891 118.600 -0.130 0.000 2.401 99 c HA 0.486 5.056 4.570 0.000 0.000 0.365 99 c C 0.938 175.120 174.090 0.154 0.000 1.250 99 c CA -0.501 55.826 56.329 -0.003 0.000 2.131 99 c CB 0.444 43.011 42.510 0.095 0.000 2.445 99 c HN 0.923 nan 8.230 nan 0.000 0.550 100 K N 0.931 121.433 120.400 0.170 0.000 2.187 100 K HA 0.181 4.501 4.320 0.000 0.000 0.247 100 K C 0.477 177.274 176.600 0.328 0.000 1.019 100 K CA 0.117 56.559 56.287 0.259 0.000 0.893 100 K CB 0.185 32.716 32.500 0.052 0.000 1.025 100 K HN 0.651 nan 8.250 nan 0.000 0.500 101 T N 2.743 117.453 114.554 0.261 0.000 2.946 101 T HA -0.036 4.314 4.350 0.000 0.000 0.311 101 T C 0.312 175.175 174.700 0.272 0.000 1.063 101 T CA 0.247 62.475 62.100 0.214 0.000 1.139 101 T CB -0.038 68.907 68.868 0.130 0.000 0.994 101 T HN 0.675 nan 8.240 nan 0.000 0.547 102 N N -0.144 118.635 118.700 0.131 0.000 2.850 102 N HA -0.157 4.583 4.740 0.000 0.000 0.249 102 N C -0.901 174.472 175.510 -0.228 0.000 1.060 102 N CA 0.942 53.968 53.050 -0.040 0.000 0.825 102 N CB -1.556 36.867 38.487 -0.107 0.000 1.132 102 N HN 0.529 nan 8.380 nan 0.000 0.564 103 F N 0.233 120.199 119.950 0.026 0.000 2.563 103 F HA 0.567 5.094 4.527 -0.000 0.000 0.316 103 F C 0.574 176.382 175.800 0.013 0.000 1.076 103 F CA -0.718 57.294 58.000 0.019 0.000 0.921 103 F CB 1.958 40.974 39.000 0.027 0.000 1.209 103 F HN -0.033 nan 8.300 nan 0.000 0.462 104 S N 3.686 119.489 115.700 0.171 0.000 2.536 104 S HA 0.711 5.181 4.470 0.000 0.000 0.298 104 S C -0.796 173.857 174.600 0.088 0.000 1.083 104 S CA -0.849 57.408 58.200 0.095 0.000 0.995 104 S CB 1.696 64.922 63.200 0.042 0.000 1.058 104 S HN 0.778 nan 8.310 nan 0.000 0.488 105 M N 3.031 122.661 119.600 0.051 0.000 2.288 105 M HA 0.480 4.960 4.480 0.000 0.000 0.334 105 M C -1.246 175.063 176.300 0.014 0.000 1.150 105 M CA -0.220 55.095 55.300 0.024 0.000 1.118 105 M CB 0.722 33.326 32.600 0.007 0.000 1.501 105 M HN 0.767 nan 8.290 nan 0.000 0.462 106 N N 2.405 121.105 118.700 -0.001 0.000 2.410 106 N HA 0.700 5.440 4.740 0.000 0.000 0.287 106 N C -0.753 174.750 175.510 -0.013 0.000 1.044 106 N CA 0.461 53.509 53.050 -0.002 0.000 0.881 106 N CB 1.909 40.395 38.487 -0.001 0.000 1.405 106 N HN 1.010 nan 8.380 nan 0.000 0.490 107 G N 1.857 110.656 108.800 -0.001 0.000 2.566 107 G HA2 -0.209 3.751 3.960 0.000 0.000 0.599 107 G HA3 -0.209 3.751 3.960 0.000 0.000 0.599 107 G C -1.055 173.854 174.900 0.015 0.000 1.292 107 G CA -0.984 44.117 45.100 0.003 0.000 0.922 107 G HN 0.530 nan 8.290 nan 0.000 0.514 108 N N 0.718 119.438 118.700 0.033 0.000 2.497 108 N HA 0.196 4.936 4.740 0.000 0.000 0.271 108 N C 1.596 177.140 175.510 0.056 0.000 1.142 108 N CA 0.546 53.633 53.050 0.062 0.000 0.965 108 N CB 1.391 39.941 38.487 0.105 0.000 1.077 108 N HN 0.813 nan 8.380 nan 0.000 0.462 109 K N -0.340 120.095 120.400 0.058 0.000 2.366 109 K HA 0.083 4.403 4.320 0.000 0.000 0.198 109 K C 0.122 176.766 176.600 0.073 0.000 1.044 109 K CA 0.490 56.813 56.287 0.060 0.000 0.973 109 K CB 0.305 32.822 32.500 0.028 0.000 0.767 109 K HN 0.130 nan 8.250 nan 0.000 0.475 110 S N 0.639 116.370 115.700 0.051 0.000 2.503 110 S HA 0.509 4.979 4.470 0.000 0.000 0.301 110 S C -1.333 173.250 174.600 -0.029 0.000 1.087 110 S CA -0.926 57.219 58.200 -0.092 0.000 1.042 110 S CB 2.315 65.386 63.200 -0.215 0.000 1.043 110 S HN 0.131 nan 8.310 nan 0.000 0.489 111 V N 2.826 122.627 119.914 -0.187 0.000 3.078 111 V HA 0.685 4.805 4.120 0.000 0.000 0.311 111 V C -1.823 174.307 176.094 0.060 0.000 1.138 111 V CA -0.707 61.682 62.300 0.150 0.000 1.007 111 V CB 1.833 33.785 31.823 0.215 0.000 1.045 111 V HN 0.932 nan 8.190 nan 0.000 0.432 112 W N 3.302 124.859 121.300 0.429 0.000 2.736 112 W HA 0.426 5.086 4.660 -0.000 0.000 0.335 112 W C -0.409 176.207 176.519 0.162 0.000 1.059 112 W CA -0.768 56.775 57.345 0.331 0.000 1.226 112 W CB 1.779 31.334 29.460 0.158 0.000 1.416 112 W HN 0.782 nan 8.180 nan 0.000 0.505 113 c N 4.878 123.483 118.600 0.008 0.000 2.442 113 c HA 0.259 4.829 4.570 0.000 0.000 0.362 113 c C 0.447 174.531 174.090 -0.009 0.000 1.242 113 c CA 0.114 56.147 56.329 -0.493 0.000 1.741 113 c CB -1.024 41.138 42.510 -0.580 0.000 2.378 113 c HN 0.598 nan 8.230 nan 0.000 0.549 114 Q N 3.977 123.752 119.800 -0.042 0.000 2.256 114 Q HA 0.398 4.737 4.340 0.000 0.000 0.232 114 Q C 1.258 177.213 176.000 -0.076 0.000 0.965 114 Q CA 0.043 55.900 55.803 0.089 0.000 0.908 114 Q CB 1.051 29.821 28.738 0.054 0.000 1.209 114 Q HN 0.860 nan 8.270 nan 0.000 0.489 115 A N 1.910 124.593 122.820 -0.230 0.000 1.978 115 A HA -0.215 4.105 4.320 0.000 0.000 0.220 115 A C 1.332 178.762 177.584 -0.256 0.000 1.170 115 A CA 1.909 53.616 52.037 -0.549 0.000 0.636 115 A CB -0.641 18.077 19.000 -0.469 0.000 0.810 115 A HN 0.842 nan 8.150 nan 0.000 0.448 116 N N -0.468 118.149 118.700 -0.138 0.000 2.421 116 N HA -0.016 4.724 4.740 0.000 0.000 0.201 116 N C -0.124 175.328 175.510 -0.097 0.000 1.198 116 N CA 0.705 53.700 53.050 -0.092 0.000 0.838 116 N CB -1.252 37.206 38.487 -0.047 0.000 1.011 116 N HN 0.594 nan 8.380 nan 0.000 0.463 117 N N -1.782 116.834 118.700 -0.140 0.000 2.800 117 N HA -0.190 4.550 4.740 0.000 0.000 0.250 117 N C -0.956 174.441 175.510 -0.188 0.000 1.078 117 N CA 0.965 53.922 53.050 -0.155 0.000 0.804 117 N CB -1.157 37.274 38.487 -0.094 0.000 1.135 117 N HN 0.399 nan 8.380 nan 0.000 0.565 118 M N -0.578 118.915 119.600 -0.178 0.000 2.662 118 M HA 0.419 4.899 4.480 0.000 0.000 0.310 118 M C -0.559 175.620 176.300 -0.202 0.000 1.204 118 M CA -0.651 54.561 55.300 -0.146 0.000 0.891 118 M CB 1.313 33.904 32.600 -0.016 0.000 1.732 118 M HN 0.065 nan 8.290 nan 0.000 0.467 119 W N 1.016 122.348 121.300 0.053 0.000 2.190 119 W HA 0.462 5.122 4.660 -0.000 0.000 0.330 119 W C 1.161 177.746 176.519 0.109 0.000 1.299 119 W CA 0.834 58.222 57.345 0.073 0.000 1.215 119 W CB 0.099 29.577 29.460 0.030 0.000 1.147 119 W HN 0.884 nan 8.180 nan 0.000 0.563 120 G N 3.557 112.654 108.800 0.495 0.000 2.790 120 G HA2 -0.279 3.681 3.960 0.000 0.000 0.994 120 G HA3 -0.279 3.681 3.960 0.000 0.000 0.994 120 G C -1.228 173.836 174.900 0.274 0.000 1.368 120 G CA -0.139 45.235 45.100 0.456 0.000 0.961 120 G HN 0.441 nan 8.290 nan 0.000 0.537 121 P HA 0.035 nan 4.420 nan 0.000 0.221 121 P C 1.213 178.576 177.300 0.104 0.000 1.155 121 P CA 1.854 65.017 63.100 0.105 0.000 0.812 121 P CB -0.026 31.690 31.700 0.027 0.000 0.801 122 T N -2.666 111.970 114.554 0.137 0.000 2.923 122 T HA 0.445 4.795 4.350 0.000 0.000 0.281 122 T C 0.243 175.008 174.700 0.108 0.000 0.995 122 T CA -0.933 61.229 62.100 0.104 0.000 0.985 122 T CB 1.780 70.706 68.868 0.097 0.000 1.114 122 T HN -0.124 nan 8.240 nan 0.000 0.548 123 R N 0.210 120.749 120.500 0.066 0.000 2.615 123 R HA 0.459 4.799 4.340 0.000 0.000 0.270 123 R C 0.038 176.343 176.300 0.008 0.000 1.081 123 R CA -0.706 55.421 56.100 0.044 0.000 1.154 123 R CB 0.167 30.477 30.300 0.018 0.000 1.063 123 R HN 0.668 nan 8.270 nan 0.000 0.519 124 L N 4.641 125.837 121.223 -0.044 0.000 2.514 124 L HA 0.119 4.459 4.340 0.000 0.000 0.280 124 L C -1.488 175.267 176.870 -0.192 0.000 1.223 124 L CA -1.325 53.409 54.840 -0.176 0.000 0.864 124 L CB 0.209 42.087 42.059 -0.303 0.000 1.118 124 L HN 0.643 nan 8.230 nan 0.000 0.494 125 P HA 0.111 nan 4.420 nan 0.000 0.274 125 P C -0.715 176.456 177.300 -0.216 0.000 1.260 125 P CA -0.284 62.708 63.100 -0.180 0.000 0.793 125 P CB 0.612 32.219 31.700 -0.156 0.000 1.048 126 T N -2.922 111.554 114.554 -0.129 0.000 2.906 126 T HA 0.535 4.885 4.350 0.000 0.000 0.295 126 T C -0.908 173.763 174.700 -0.050 0.000 1.061 126 T CA -0.626 61.412 62.100 -0.102 0.000 1.000 126 T CB 0.538 69.373 68.868 -0.054 0.000 1.103 126 T HN 0.440 nan 8.240 nan 0.000 0.486 127 c N 2.226 120.818 118.600 -0.013 0.000 2.340 127 c HA 0.831 5.401 4.570 0.000 0.000 0.323 127 c C 0.085 174.349 174.090 0.289 0.000 1.260 127 c CA -0.674 55.717 56.329 0.104 0.000 1.464 127 c CB 0.456 42.972 42.510 0.011 0.000 2.156 127 c HN 0.916 nan 8.230 nan 0.000 0.476 128 V N 4.912 124.986 119.914 0.267 0.000 2.769 128 V HA 0.734 4.854 4.120 0.000 0.000 0.312 128 V C 0.449 176.529 176.094 -0.022 0.000 1.061 128 V CA -0.066 62.341 62.300 0.177 0.000 0.931 128 V CB 2.349 34.207 31.823 0.057 0.000 1.010 128 V HN 1.075 nan 8.190 nan 0.000 0.433 129 S N 0.000 115.500 115.700 -0.333 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 57.855 58.200 -0.575 0.000 1.107 129 S CB 0.000 62.893 63.200 -0.511 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517