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 2spt_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANKGFLXXVR KGNLXRXcLX XPcSRXXAFX ALXSLSATDA FWAKYTAcES DATA SEQUENCE ARNPREKLNE cLEGNcAEGV GMNYRGNVSV TRSGIEcQLW RSRYPHKPEI DATA SEQUENCE NSTTHPGADL RENFcRNPDG SITGPWcYTT SPTLRREEcS VPVcG 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 0.000 177.627 177.584 0.071 0.000 1.274 1 A CA 0.000 52.087 52.037 0.083 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 N N -0.394 118.343 118.700 0.062 0.000 2.791 2 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 2 N C -0.039 175.508 175.510 0.062 0.000 1.082 2 N CA 1.284 54.370 53.050 0.059 0.000 0.680 2 N CB -1.299 37.221 38.487 0.055 0.000 0.918 2 N HN 0.775 nan 8.380 nan 0.000 0.555 3 K N 0.789 121.228 120.400 0.064 0.000 2.745 3 K HA 0.256 4.576 4.320 -0.000 0.000 0.223 3 K C 1.074 177.722 176.600 0.079 0.000 1.057 3 K CA 0.579 56.901 56.287 0.059 0.000 1.217 3 K CB -0.594 31.933 32.500 0.046 0.000 0.993 3 K HN 0.545 nan 8.250 nan 0.000 0.478 4 G N 1.028 109.885 108.800 0.094 0.000 2.894 4 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.247 4 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.247 4 G C -0.405 174.637 174.900 0.237 0.000 1.442 4 G CA -0.246 44.932 45.100 0.130 0.000 0.897 4 G HN 0.540 nan 8.290 nan 0.000 0.550 5 F N -1.535 118.420 119.950 0.009 0.000 2.205 5 F HA 0.011 4.538 4.527 -0.000 0.000 0.442 5 F C 0.880 176.683 175.800 0.005 0.000 1.197 5 F CA 0.930 58.934 58.000 0.007 0.000 1.444 5 F CB -1.059 37.945 39.000 0.007 0.000 2.233 5 F HN 1.705 nan 8.300 nan 0.000 0.749 10 R N 0.235 120.729 120.500 -0.009 0.000 2.919 10 R HA 0.705 5.045 4.340 -0.000 0.000 0.260 10 R C -0.142 176.148 176.300 -0.017 0.000 1.067 10 R CA -0.907 55.187 56.100 -0.010 0.000 1.003 10 R CB 1.543 31.842 30.300 -0.002 0.000 1.192 10 R HN 0.084 nan 8.270 nan 0.000 0.488 11 K N 0.676 121.063 120.400 -0.022 0.000 2.448 11 K HA 0.080 4.400 4.320 -0.000 0.000 0.278 11 K C 0.042 176.619 176.600 -0.038 0.000 1.009 11 K CA 0.229 56.496 56.287 -0.033 0.000 0.995 11 K CB 0.450 32.928 32.500 -0.036 0.000 0.917 11 K HN 0.791 nan 8.250 nan 0.000 0.481 12 G N 2.782 111.549 108.800 -0.055 0.000 2.432 12 G HA2 0.001 3.961 3.960 -0.000 0.000 0.239 12 G HA3 0.001 3.961 3.960 -0.000 0.000 0.239 12 G C -0.568 174.286 174.900 -0.076 0.000 1.291 12 G CA -0.324 44.735 45.100 -0.069 0.000 0.863 12 G HN 0.791 nan 8.290 nan 0.000 0.560 13 N N 1.699 120.354 118.700 -0.075 0.000 2.537 13 N HA 0.119 4.859 4.740 -0.000 0.000 0.281 13 N C -0.723 174.735 175.510 -0.087 0.000 1.097 13 N CA -0.651 52.354 53.050 -0.075 0.000 0.964 13 N CB 2.086 40.546 38.487 -0.044 0.000 1.588 13 N HN 0.281 nan 8.380 nan 0.000 0.511 23 c N -1.066 117.804 118.600 0.451 0.000 3.173 23 c HA 0.914 5.484 4.570 -0.000 0.000 0.310 23 c C 0.179 174.557 174.090 0.479 0.000 1.306 23 c CA -0.099 56.443 56.329 0.356 0.000 1.426 23 c CB 1.479 44.136 42.510 0.246 0.000 1.800 23 c HN 0.846 nan 8.230 nan 0.000 0.470 24 S N 2.272 118.144 115.700 0.287 0.000 2.617 24 S HA 0.539 5.009 4.470 -0.000 0.000 0.269 24 S C 0.277 174.878 174.600 0.001 0.000 1.292 24 S CA -0.411 57.904 58.200 0.193 0.000 1.010 24 S CB 0.698 63.944 63.200 0.077 0.000 0.944 24 S HN 1.092 nan 8.310 nan 0.000 0.536 35 L N 2.836 124.115 121.223 0.094 0.000 2.202 35 L HA 0.254 4.594 4.340 -0.000 0.000 0.205 35 L C 2.512 179.466 176.870 0.141 0.000 1.083 35 L CA 2.448 57.431 54.840 0.238 0.000 0.790 35 L CB -0.823 41.437 42.059 0.334 0.000 0.942 35 L HN 1.098 nan 8.230 nan 0.000 0.452 36 S N 0.301 116.055 115.700 0.089 0.000 2.400 36 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 36 S C 2.108 176.758 174.600 0.083 0.000 1.025 36 S CA 1.160 59.404 58.200 0.073 0.000 0.993 36 S CB -0.919 62.310 63.200 0.048 0.000 0.808 36 S HN 0.598 nan 8.310 nan 0.000 0.478 37 A N 1.034 123.893 122.820 0.066 0.000 1.969 37 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 37 A C 2.398 180.056 177.584 0.123 0.000 1.169 37 A CA 1.852 53.927 52.037 0.063 0.000 0.635 37 A CB -1.355 17.645 19.000 -0.001 0.000 0.810 37 A HN 0.604 nan 8.150 nan 0.000 0.445 38 T N -0.017 114.619 114.554 0.136 0.000 2.942 38 T HA -0.060 4.290 4.350 -0.000 0.000 0.265 38 T C 1.348 176.214 174.700 0.277 0.000 1.062 38 T CA 1.209 63.441 62.100 0.220 0.000 1.139 38 T CB -0.246 68.796 68.868 0.290 0.000 0.883 38 T HN 0.436 nan 8.240 nan 0.000 0.468 39 D N 1.625 122.150 120.400 0.208 0.000 2.103 39 D HA 0.038 4.678 4.640 -0.000 0.000 0.199 39 D C 2.433 178.867 176.300 0.224 0.000 0.978 39 D CA 1.155 55.276 54.000 0.203 0.000 0.829 39 D CB -0.461 40.416 40.800 0.128 0.000 0.981 39 D HN 0.360 nan 8.370 nan 0.000 0.464 40 A N 0.937 123.865 122.820 0.179 0.000 1.865 40 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 40 A C 2.122 179.821 177.584 0.192 0.000 1.191 40 A CA 1.295 53.420 52.037 0.146 0.000 0.623 40 A CB -1.146 17.922 19.000 0.113 0.000 0.826 40 A HN 0.213 nan 8.150 nan 0.000 0.444 41 F N -0.690 119.337 119.950 0.128 0.000 2.000 41 F HA -0.267 4.260 4.527 -0.000 0.000 0.296 41 F C 2.249 178.199 175.800 0.251 0.000 1.159 41 F CA 2.152 60.238 58.000 0.144 0.000 1.183 41 F CB -0.880 38.188 39.000 0.113 0.000 0.959 41 F HN 0.517 nan 8.300 nan 0.000 0.490 42 W N 1.042 122.436 121.300 0.156 0.000 2.278 42 W HA -0.458 4.202 4.660 -0.000 0.000 0.339 42 W C 2.453 178.978 176.519 0.010 0.000 1.348 42 W CA 2.405 59.805 57.345 0.092 0.000 1.289 42 W CB -0.938 28.617 29.460 0.159 0.000 1.124 42 W HN 0.337 nan 8.180 nan 0.000 0.469 43 A N 0.440 123.343 122.820 0.138 0.000 1.884 43 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 43 A C 1.881 179.394 177.584 -0.118 0.000 1.197 43 A CA 2.808 54.839 52.037 -0.009 0.000 0.637 43 A CB -1.077 17.951 19.000 0.047 0.000 0.827 43 A HN 0.484 nan 8.150 nan 0.000 0.450 44 K N -2.151 118.174 120.400 -0.126 0.000 2.057 44 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 44 K C 2.040 178.500 176.600 -0.234 0.000 1.049 44 K CA 1.559 57.749 56.287 -0.161 0.000 0.931 44 K CB -0.395 32.018 32.500 -0.145 0.000 0.714 44 K HN 0.556 nan 8.250 nan 0.000 0.440 45 Y N 2.558 122.503 120.300 -0.592 0.000 2.049 45 Y HA -0.278 4.272 4.550 -0.000 0.000 0.277 45 Y C 2.620 178.181 175.900 -0.565 0.000 1.143 45 Y CA 2.124 59.814 58.100 -0.683 0.000 1.115 45 Y CB -0.957 36.920 38.460 -0.971 0.000 0.975 45 Y HN 0.188 nan 8.280 nan 0.000 0.487 46 T N -1.463 112.678 114.554 -0.689 0.000 2.849 46 T HA -0.129 4.221 4.350 -0.000 0.000 0.270 46 T C 1.825 176.295 174.700 -0.383 0.000 1.066 46 T CA 1.151 62.861 62.100 -0.651 0.000 1.130 46 T CB -0.812 67.613 68.868 -0.738 0.000 0.864 46 T HN 0.357 nan 8.240 nan 0.000 0.481 47 A N -0.448 122.201 122.820 -0.284 0.000 2.275 47 A HA 0.387 4.707 4.320 -0.000 0.000 0.212 47 A C 1.861 179.341 177.584 -0.173 0.000 1.201 47 A CA -0.003 51.928 52.037 -0.177 0.000 0.843 47 A CB -0.442 18.493 19.000 -0.109 0.000 0.873 47 A HN 0.643 nan 8.150 nan 0.000 0.492 48 c N -0.338 118.115 118.600 -0.246 0.000 3.255 48 c HA 0.181 4.751 4.570 -0.000 0.000 0.282 48 c C 1.918 175.854 174.090 -0.257 0.000 1.441 48 c CA 0.180 56.386 56.329 -0.205 0.000 1.785 48 c CB -0.956 41.461 42.510 -0.155 0.000 2.583 48 c HN 0.880 nan 8.230 nan 0.000 0.615 49 E N 1.858 121.858 120.200 -0.332 0.000 2.338 49 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 49 E C 1.633 178.122 176.600 -0.185 0.000 1.007 49 E CA 1.662 57.871 56.400 -0.318 0.000 0.849 49 E CB -0.097 29.401 29.700 -0.338 0.000 0.774 49 E HN 0.609 nan 8.360 nan 0.000 0.506 50 S N -0.258 115.353 115.700 -0.148 0.000 2.593 50 S HA 0.323 4.793 4.470 -0.000 0.000 0.217 50 S C 1.200 175.752 174.600 -0.080 0.000 0.966 50 S CA -0.037 58.104 58.200 -0.098 0.000 0.914 50 S CB 0.728 63.880 63.200 -0.080 0.000 0.776 50 S HN 0.377 nan 8.310 nan 0.000 0.523 51 A N 0.923 123.690 122.820 -0.089 0.000 2.676 51 A HA 0.491 4.811 4.320 -0.000 0.000 0.258 51 A C 1.241 178.794 177.584 -0.053 0.000 0.898 51 A CA -0.639 51.362 52.037 -0.060 0.000 1.087 51 A CB 0.128 19.098 19.000 -0.048 0.000 1.214 51 A HN 0.336 nan 8.150 nan 0.000 0.474 52 R N 0.708 121.169 120.500 -0.065 0.000 2.237 52 R HA -0.050 4.290 4.340 -0.000 0.000 0.219 52 R C -0.550 175.742 176.300 -0.013 0.000 1.080 52 R CA 1.222 57.295 56.100 -0.044 0.000 0.995 52 R CB -0.141 30.120 30.300 -0.065 0.000 0.875 52 R HN 0.772 nan 8.270 nan 0.000 0.462 53 N N 0.047 118.737 118.700 -0.017 0.000 2.369 53 N HA 0.271 5.011 4.740 -0.000 0.000 0.287 53 N C -2.926 172.579 175.510 -0.009 0.000 1.067 53 N CA -1.932 51.114 53.050 -0.007 0.000 0.888 53 N CB 0.923 39.407 38.487 -0.005 0.000 1.616 53 N HN -0.287 nan 8.380 nan 0.000 0.482 54 P HA 0.116 nan 4.420 nan 0.000 0.272 54 P C 0.362 177.667 177.300 0.007 0.000 1.248 54 P CA -0.411 62.691 63.100 0.003 0.000 0.799 54 P CB 0.780 32.482 31.700 0.003 0.000 0.997 55 R N 0.496 121.005 120.500 0.015 0.000 2.346 55 R HA -0.035 4.304 4.340 -0.000 0.000 0.225 55 R C 1.130 177.444 176.300 0.023 0.000 0.987 55 R CA 0.885 57.000 56.100 0.025 0.000 1.106 55 R CB -0.882 29.437 30.300 0.032 0.000 1.090 55 R HN 0.449 nan 8.270 nan 0.000 0.502 56 E N -0.376 119.833 120.200 0.015 0.000 2.434 56 E HA 0.011 4.361 4.350 -0.000 0.000 0.207 56 E C 1.396 178.002 176.600 0.010 0.000 0.929 56 E CA 0.777 57.185 56.400 0.013 0.000 1.001 56 E CB 0.007 29.713 29.700 0.010 0.000 1.016 56 E HN 0.295 nan 8.360 nan 0.000 0.502 57 K N -0.089 120.314 120.400 0.006 0.000 2.243 57 K HA 0.070 4.390 4.320 -0.000 0.000 0.201 57 K C 1.764 178.363 176.600 -0.001 0.000 1.051 57 K CA 0.820 57.107 56.287 -0.001 0.000 0.970 57 K CB -0.086 32.410 32.500 -0.006 0.000 0.755 57 K HN 0.186 nan 8.250 nan 0.000 0.465 58 L N 1.651 122.877 121.223 0.005 0.000 2.131 58 L HA 0.032 4.372 4.340 -0.000 0.000 0.206 58 L C 1.477 178.360 176.870 0.022 0.000 1.087 58 L CA 1.612 56.458 54.840 0.010 0.000 0.767 58 L CB -0.502 41.572 42.059 0.025 0.000 0.917 58 L HN 0.293 nan 8.230 nan 0.000 0.441 59 N N -0.840 117.875 118.700 0.027 0.000 2.188 59 N HA -0.210 4.530 4.740 -0.000 0.000 0.184 59 N C 1.625 177.148 175.510 0.021 0.000 1.018 59 N CA 1.130 54.198 53.050 0.031 0.000 0.858 59 N CB 0.079 38.585 38.487 0.032 0.000 0.989 59 N HN 0.496 nan 8.380 nan 0.000 0.426 60 E N 0.926 121.135 120.200 0.014 0.000 2.031 60 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 60 E C 2.153 178.759 176.600 0.010 0.000 0.994 60 E CA 0.910 57.316 56.400 0.011 0.000 0.800 60 E CB -0.123 29.581 29.700 0.006 0.000 0.752 60 E HN 0.268 nan 8.360 nan 0.000 0.447 61 c N 0.442 119.043 118.600 0.002 0.000 2.422 61 c HA -0.038 4.531 4.570 -0.000 0.000 0.279 61 c C 2.540 176.625 174.090 -0.009 0.000 1.305 61 c CA 0.539 56.864 56.329 -0.006 0.000 1.757 61 c CB -1.040 41.454 42.510 -0.026 0.000 1.962 61 c HN 0.448 nan 8.230 nan 0.000 0.499 62 L N 0.017 121.239 121.223 -0.001 0.000 2.209 62 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 62 L C 2.794 179.668 176.870 0.006 0.000 1.094 62 L CA 0.903 55.742 54.840 -0.001 0.000 0.790 62 L CB -0.746 41.329 42.059 0.026 0.000 0.932 62 L HN 0.275 nan 8.230 nan 0.000 0.447 63 E N 0.574 120.782 120.200 0.013 0.000 2.086 63 E HA -0.268 4.082 4.350 -0.000 0.000 0.200 63 E C 1.738 178.334 176.600 -0.006 0.000 1.012 63 E CA 1.608 58.014 56.400 0.009 0.000 0.812 63 E CB -0.197 29.510 29.700 0.013 0.000 0.743 63 E HN 0.579 nan 8.360 nan 0.000 0.453 64 G N 0.300 109.102 108.800 0.003 0.000 2.194 64 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 64 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 64 G C 0.845 175.779 174.900 0.057 0.000 0.987 64 G CA 0.505 45.603 45.100 -0.002 0.000 0.635 64 G HN 0.329 nan 8.290 nan 0.000 0.520 65 N N -0.121 118.621 118.700 0.071 0.000 2.216 65 N HA 0.042 4.782 4.740 -0.000 0.000 0.183 65 N C 1.642 177.286 175.510 0.222 0.000 1.017 65 N CA 1.216 54.349 53.050 0.138 0.000 0.861 65 N CB -0.019 38.505 38.487 0.062 0.000 0.986 65 N HN 0.791 nan 8.380 nan 0.000 0.428 66 c N -0.138 118.536 118.600 0.122 0.000 2.335 66 c HA 0.874 5.444 4.570 -0.000 0.000 0.363 66 c C 0.233 174.348 174.090 0.042 0.000 1.198 66 c CA -1.319 55.034 56.329 0.041 0.000 2.279 66 c CB 0.712 43.227 42.510 0.008 0.000 2.334 66 c HN 0.159 nan 8.230 nan 0.000 0.559 67 A N 1.019 123.808 122.820 -0.052 0.000 2.318 67 A HA 0.707 5.027 4.320 -0.000 0.000 0.324 67 A C -0.513 177.053 177.584 -0.029 0.000 1.170 67 A CA -0.061 51.952 52.037 -0.040 0.000 0.810 67 A CB 0.831 19.758 19.000 -0.122 0.000 1.198 67 A HN 0.967 nan 8.150 nan 0.000 0.484 68 E N 2.100 122.293 120.200 -0.011 0.000 2.187 68 E HA 0.579 4.929 4.350 -0.000 0.000 0.268 68 E C 0.700 177.286 176.600 -0.023 0.000 0.896 68 E CA 0.690 57.078 56.400 -0.021 0.000 0.766 68 E CB 1.105 30.791 29.700 -0.023 0.000 1.142 68 E HN 1.884 nan 8.360 nan 0.000 0.408 69 G N 2.437 111.222 108.800 -0.026 0.000 2.528 69 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.262 69 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.262 69 G C 0.732 175.623 174.900 -0.014 0.000 1.200 69 G CA 0.269 45.354 45.100 -0.024 0.000 0.951 69 G HN 1.292 nan 8.290 nan 0.000 0.566 70 V N -1.019 118.892 119.914 -0.004 0.000 3.636 70 V HA 0.511 4.631 4.120 -0.000 0.000 0.279 70 V C 1.939 178.051 176.094 0.031 0.000 1.263 70 V CA 1.132 63.439 62.300 0.012 0.000 1.182 70 V CB -0.570 31.265 31.823 0.020 0.000 0.955 70 V HN 2.863 nan 8.190 nan 0.000 0.443 71 G N 0.820 109.634 108.800 0.022 0.000 2.256 71 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.272 71 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.272 71 G C 0.317 175.262 174.900 0.075 0.000 1.076 71 G CA 0.542 45.668 45.100 0.043 0.000 0.882 71 G HN 0.452 nan 8.290 nan 0.000 0.497 72 M N 0.256 119.882 119.600 0.043 0.000 2.632 72 M HA -0.030 4.450 4.480 -0.000 0.000 0.256 72 M C 2.224 178.530 176.300 0.010 0.000 1.080 72 M CA 1.541 56.860 55.300 0.032 0.000 1.084 72 M CB -0.214 32.394 32.600 0.014 0.000 1.439 72 M HN 0.603 nan 8.290 nan 0.000 0.509 73 N N -0.622 118.090 118.700 0.020 0.000 2.236 73 N HA -0.100 4.640 4.740 -0.000 0.000 0.196 73 N C 0.050 175.591 175.510 0.051 0.000 1.114 73 N CA -0.168 52.884 53.050 0.003 0.000 0.859 73 N CB -0.138 38.340 38.487 -0.016 0.000 0.982 73 N HN 0.236 nan 8.380 nan 0.000 0.493 74 Y N 2.227 122.497 120.300 -0.049 0.000 2.569 74 Y HA 0.211 4.761 4.550 -0.000 0.000 0.332 74 Y C 0.192 176.055 175.900 -0.062 0.000 1.120 74 Y CA -0.261 57.809 58.100 -0.050 0.000 1.416 74 Y CB 0.492 38.930 38.460 -0.037 0.000 1.210 74 Y HN -0.132 nan 8.280 nan 0.000 0.528 75 R N 4.068 124.281 120.500 -0.478 0.000 2.698 75 R HA 0.344 4.684 4.340 -0.000 0.000 0.422 75 R C 0.269 176.193 176.300 -0.628 0.000 1.073 75 R CA -0.024 55.794 56.100 -0.470 0.000 1.054 75 R CB 0.467 30.638 30.300 -0.216 0.000 1.373 75 R HN 0.836 nan 8.270 nan 0.000 0.593 76 G N -0.627 107.447 108.800 -1.211 0.000 2.568 76 G HA2 0.114 4.074 3.960 -0.000 0.000 0.293 76 G HA3 0.114 4.074 3.960 -0.000 0.000 0.293 76 G C 0.279 174.690 174.900 -0.815 0.000 1.347 76 G CA -0.487 44.132 45.100 -0.801 0.000 1.039 76 G HN 0.156 nan 8.290 nan 0.000 0.523 77 N N -0.953 117.438 118.700 -0.515 0.000 2.270 77 N HA 0.074 4.814 4.740 -0.000 0.000 0.198 77 N C 0.464 175.849 175.510 -0.210 0.000 1.117 77 N CA -0.147 52.500 53.050 -0.671 0.000 0.845 77 N CB 0.643 38.880 38.487 -0.417 0.000 0.980 77 N HN 0.148 nan 8.380 nan 0.000 0.486 78 V N 1.561 121.520 119.914 0.076 0.000 2.540 78 V HA 0.012 4.132 4.120 -0.000 0.000 0.297 78 V C 1.082 177.310 176.094 0.225 0.000 1.024 78 V CA 0.489 62.885 62.300 0.161 0.000 1.105 78 V CB 0.921 32.846 31.823 0.170 0.000 0.938 78 V HN 0.275 nan 8.190 nan 0.000 0.482 79 S N 2.387 118.213 115.700 0.210 0.000 2.632 79 S HA 0.223 4.693 4.470 -0.000 0.000 0.237 79 S C 0.102 174.781 174.600 0.131 0.000 1.037 79 S CA 0.078 58.418 58.200 0.233 0.000 1.009 79 S CB 0.821 64.195 63.200 0.289 0.000 0.974 79 S HN 0.761 nan 8.310 nan 0.000 0.544 80 V N 2.364 122.340 119.914 0.102 0.000 2.667 80 V HA 0.757 4.877 4.120 -0.000 0.000 0.308 80 V C 0.365 176.497 176.094 0.063 0.000 1.048 80 V CA -0.137 62.204 62.300 0.069 0.000 0.928 80 V CB 1.431 33.287 31.823 0.054 0.000 1.004 80 V HN 0.429 nan 8.190 nan 0.000 0.444 81 T N 3.059 117.645 114.554 0.052 0.000 2.681 81 T HA 0.147 4.497 4.350 -0.000 0.000 0.333 81 T C 1.111 175.833 174.700 0.036 0.000 1.049 81 T CA 0.955 63.085 62.100 0.049 0.000 1.002 81 T CB 0.253 69.148 68.868 0.045 0.000 1.161 81 T HN 0.944 nan 8.240 nan 0.000 0.519 82 R N -0.351 120.168 120.500 0.032 0.000 2.073 82 R HA 0.036 4.376 4.340 -0.000 0.000 0.229 82 R C 2.671 178.981 176.300 0.016 0.000 1.120 82 R CA 1.450 57.562 56.100 0.019 0.000 0.967 82 R CB -0.707 29.602 30.300 0.014 0.000 0.862 82 R HN 0.644 nan 8.270 nan 0.000 0.436 83 S N -1.113 114.598 115.700 0.018 0.000 2.447 83 S HA 0.078 4.548 4.470 -0.000 0.000 0.233 83 S C 1.202 175.813 174.600 0.019 0.000 1.006 83 S CA 1.053 59.262 58.200 0.016 0.000 0.957 83 S CB 0.398 63.608 63.200 0.017 0.000 0.773 83 S HN 0.756 nan 8.310 nan 0.000 0.507 84 G N 0.556 109.370 108.800 0.023 0.000 2.218 84 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 84 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 84 G C 0.253 175.170 174.900 0.028 0.000 0.994 84 G CA -0.177 44.938 45.100 0.024 0.000 0.637 84 G HN 0.442 nan 8.290 nan 0.000 0.505 85 I N 1.498 122.086 120.570 0.030 0.000 3.161 85 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 85 I C 0.670 176.807 176.117 0.035 0.000 1.252 85 I CA 0.381 61.700 61.300 0.033 0.000 1.374 85 I CB 0.335 38.357 38.000 0.037 0.000 1.359 85 I HN 0.137 nan 8.210 nan 0.000 0.606 86 E N 2.491 122.711 120.200 0.033 0.000 2.191 86 E HA 0.296 4.646 4.350 -0.000 0.000 0.274 86 E C -1.073 175.538 176.600 0.019 0.000 0.948 86 E CA -0.680 55.738 56.400 0.030 0.000 0.802 86 E CB 1.737 31.454 29.700 0.028 0.000 1.137 86 E HN 0.513 nan 8.360 nan 0.000 0.397 87 c N 1.725 120.327 118.600 0.003 0.000 2.657 87 c HA 0.086 4.656 4.570 -0.000 0.000 0.404 87 c C 0.934 174.976 174.090 -0.081 0.000 1.291 87 c CA -0.255 56.042 56.329 -0.054 0.000 2.218 87 c CB 0.142 42.602 42.510 -0.084 0.000 2.687 87 c HN 0.669 nan 8.230 nan 0.000 0.634 88 Q N 0.561 120.287 119.800 -0.123 0.000 2.256 88 Q HA 0.373 4.713 4.340 -0.000 0.000 0.232 88 Q C -0.872 174.988 176.000 -0.232 0.000 0.965 88 Q CA -0.727 55.005 55.803 -0.118 0.000 0.908 88 Q CB 0.642 29.349 28.738 -0.052 0.000 1.209 88 Q HN 0.528 nan 8.270 nan 0.000 0.489 89 L N 2.771 123.907 121.223 -0.146 0.000 2.462 89 L HA -0.023 4.317 4.340 -0.000 0.000 0.272 89 L C 0.303 177.120 176.870 -0.088 0.000 1.166 89 L CA 0.871 55.648 54.840 -0.106 0.000 0.880 89 L CB 0.045 42.073 42.059 -0.051 0.000 1.142 89 L HN 0.771 nan 8.230 nan 0.000 0.473 90 W N 2.958 124.240 121.300 -0.030 0.000 2.425 90 W HA -0.123 4.537 4.660 -0.000 0.000 0.277 90 W C 2.275 178.760 176.519 -0.058 0.000 1.231 90 W CA 1.063 58.404 57.345 -0.007 0.000 1.248 90 W CB -0.386 29.079 29.460 0.008 0.000 1.117 90 W HN 0.652 nan 8.180 nan 0.000 0.568 91 R N 0.589 121.178 120.500 0.147 0.000 2.075 91 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 91 R C 1.561 177.854 176.300 -0.012 0.000 1.126 91 R CA 1.468 57.602 56.100 0.057 0.000 0.963 91 R CB -0.891 29.432 30.300 0.038 0.000 0.858 91 R HN -0.071 nan 8.270 nan 0.000 0.435 92 S N -0.008 115.668 115.700 -0.040 0.000 2.569 92 S HA -0.019 4.451 4.470 -0.000 0.000 0.274 92 S C 0.615 175.099 174.600 -0.194 0.000 1.353 92 S CA -0.377 57.770 58.200 -0.089 0.000 1.023 92 S CB 0.931 64.095 63.200 -0.059 0.000 0.876 92 S HN 0.522 nan 8.310 nan 0.000 0.540 93 R N 1.609 121.902 120.500 -0.345 0.000 2.549 93 R HA 0.169 4.509 4.340 -0.000 0.000 0.344 93 R C -1.488 174.370 176.300 -0.737 0.000 0.979 93 R CA 0.028 55.789 56.100 -0.565 0.000 1.140 93 R CB 0.114 30.030 30.300 -0.640 0.000 1.377 93 R HN 0.669 nan 8.270 nan 0.000 0.541 94 Y N -0.451 119.803 120.300 -0.077 0.000 2.492 94 Y HA 0.425 4.975 4.550 -0.000 0.000 0.346 94 Y C -1.895 173.948 175.900 -0.095 0.000 0.997 94 Y CA -2.632 55.413 58.100 -0.091 0.000 1.025 94 Y CB 2.078 40.495 38.460 -0.071 0.000 1.263 94 Y HN -0.102 nan 8.280 nan 0.000 0.454 95 P HA 0.058 nan 4.420 nan 0.000 0.249 95 P C -0.686 176.397 177.300 -0.362 0.000 1.229 95 P CA 1.004 64.025 63.100 -0.131 0.000 0.788 95 P CB 0.379 31.920 31.700 -0.265 0.000 1.072 96 H N -0.122 118.933 119.070 -0.024 0.000 2.865 96 H HA 0.251 4.807 4.556 -0.000 0.000 0.362 96 H C -0.117 175.078 175.328 -0.221 0.000 1.114 96 H CA -0.928 55.077 56.048 -0.071 0.000 1.208 96 H CB 2.082 31.830 29.762 -0.023 0.000 1.727 96 H HN 0.003 nan 8.280 nan 0.000 0.534 97 K N 2.501 122.851 120.400 -0.083 0.000 2.248 97 K HA 0.364 4.684 4.320 -0.000 0.000 0.281 97 K C -2.751 173.694 176.600 -0.259 0.000 1.054 97 K CA -1.792 54.376 56.287 -0.199 0.000 0.903 97 K CB 0.588 33.002 32.500 -0.144 0.000 1.077 97 K HN 0.155 nan 8.250 nan 0.000 0.474 98 P HA -0.047 nan 4.420 nan 0.000 0.270 98 P C -0.133 177.164 177.300 -0.006 0.000 1.223 98 P CA -0.164 62.623 63.100 -0.522 0.000 0.785 98 P CB 0.647 32.039 31.700 -0.513 0.000 0.923 99 E N 0.835 121.185 120.200 0.249 0.000 2.539 99 E HA 0.169 4.519 4.350 -0.000 0.000 0.215 99 E C 0.128 176.869 176.600 0.235 0.000 0.965 99 E CA 0.234 56.752 56.400 0.197 0.000 1.019 99 E CB 0.104 29.912 29.700 0.181 0.000 1.059 99 E HN 0.398 nan 8.360 nan 0.000 0.496 100 I N 2.681 123.440 120.570 0.315 0.000 2.406 100 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 100 I C -0.214 176.060 176.117 0.262 0.000 0.999 100 I CA -0.505 60.956 61.300 0.268 0.000 1.124 100 I CB 1.238 39.340 38.000 0.170 0.000 1.289 100 I HN -0.008 nan 8.210 nan 0.000 0.441 101 N N 2.526 121.340 118.700 0.191 0.000 2.400 101 N HA 0.294 5.034 4.740 -0.000 0.000 0.117 101 N C 0.258 175.800 175.510 0.054 0.000 1.809 101 N CA -0.345 52.785 53.050 0.133 0.000 1.267 101 N CB 0.119 38.673 38.487 0.112 0.000 1.107 101 N HN 0.277 nan 8.380 nan 0.000 0.353 102 S N -1.452 114.278 115.700 0.051 0.000 2.731 102 S HA 0.144 4.614 4.470 -0.000 0.000 0.244 102 S C 1.576 176.202 174.600 0.044 0.000 1.084 102 S CA 0.338 58.552 58.200 0.024 0.000 0.877 102 S CB -0.201 63.004 63.200 0.009 0.000 0.798 102 S HN 0.461 nan 8.310 nan 0.000 0.496 103 T N 2.649 117.232 114.554 0.049 0.000 2.759 103 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 103 T C 1.803 176.533 174.700 0.049 0.000 1.042 103 T CA 2.050 64.175 62.100 0.042 0.000 1.140 103 T CB -0.450 68.441 68.868 0.038 0.000 0.864 103 T HN 0.430 nan 8.240 nan 0.000 0.455 104 T N -0.127 114.487 114.554 0.100 0.000 2.939 104 T HA 0.047 4.397 4.350 -0.000 0.000 0.254 104 T C 0.487 175.181 174.700 -0.009 0.000 1.041 104 T CA 0.617 62.780 62.100 0.105 0.000 1.142 104 T CB 0.001 69.020 68.868 0.252 0.000 0.874 104 T HN 0.447 nan 8.240 nan 0.000 0.452 105 H N 0.873 119.951 119.070 0.013 0.000 2.716 105 H HA 0.221 4.777 4.556 -0.000 0.000 0.260 105 H C -2.174 173.134 175.328 -0.032 0.000 1.280 105 H CA -1.601 54.445 56.048 -0.003 0.000 1.506 105 H CB 1.780 31.533 29.762 -0.015 0.000 1.514 105 H HN 0.196 nan 8.280 nan 0.000 0.502 106 P HA 0.052 nan 4.420 nan 0.000 0.252 106 P C 1.711 179.035 177.300 0.039 0.000 1.218 106 P CA 0.457 63.579 63.100 0.037 0.000 0.807 106 P CB 0.466 32.188 31.700 0.036 0.000 1.072 107 G N 0.860 109.696 108.800 0.060 0.000 2.421 107 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.217 107 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.217 107 G C 0.775 175.688 174.900 0.022 0.000 1.143 107 G CA 0.410 45.553 45.100 0.072 0.000 0.784 107 G HN 0.429 nan 8.290 nan 0.000 0.541 108 A N 1.063 123.878 122.820 -0.008 0.000 2.438 108 A HA 0.349 4.669 4.320 -0.000 0.000 0.280 108 A C -0.036 177.460 177.584 -0.148 0.000 1.160 108 A CA -0.274 51.710 52.037 -0.088 0.000 0.821 108 A CB 0.087 19.010 19.000 -0.128 0.000 1.101 108 A HN 0.111 nan 8.150 nan 0.000 0.515 109 D N 2.967 123.283 120.400 -0.140 0.000 2.598 109 D HA 0.084 4.724 4.640 -0.000 0.000 0.231 109 D C -0.094 176.087 176.300 -0.199 0.000 1.127 109 D CA -0.020 53.908 54.000 -0.120 0.000 1.126 109 D CB -0.166 40.588 40.800 -0.076 0.000 1.124 109 D HN 0.235 nan 8.370 nan 0.000 0.485 110 L N 3.802 124.833 121.223 -0.318 0.000 2.672 110 L HA 0.136 4.476 4.340 -0.000 0.000 0.238 110 L C 0.533 177.290 176.870 -0.189 0.000 1.392 110 L CA 0.134 54.622 54.840 -0.587 0.000 1.238 110 L CB -1.054 40.568 42.059 -0.730 0.000 1.548 110 L HN 0.172 nan 8.230 nan 0.000 0.423 111 R N -0.007 120.484 120.500 -0.015 0.000 2.368 111 R HA 0.596 4.936 4.340 -0.000 0.000 0.302 111 R C 0.260 176.422 176.300 -0.230 0.000 1.002 111 R CA -0.695 55.409 56.100 0.006 0.000 0.929 111 R CB 1.372 31.726 30.300 0.090 0.000 1.073 111 R HN 0.227 nan 8.270 nan 0.000 0.464 112 E N 1.711 121.728 120.200 -0.305 0.000 3.097 112 E HA -0.332 4.018 4.350 -0.000 0.000 0.310 112 E C -0.529 175.934 176.600 -0.228 0.000 1.426 112 E CA 1.625 57.718 56.400 -0.511 0.000 1.676 112 E CB -0.950 27.895 29.700 -1.425 0.000 1.891 112 E HN 1.005 nan 8.360 nan 0.000 0.527 113 N N 0.251 118.729 118.700 -0.371 0.000 2.480 113 N HA 0.323 5.063 4.740 -0.000 0.000 0.281 113 N C -0.559 174.973 175.510 0.036 0.000 1.381 113 N CA -0.381 52.558 53.050 -0.184 0.000 0.903 113 N CB 0.172 38.569 38.487 -0.151 0.000 1.274 113 N HN -0.045 nan 8.380 nan 0.000 0.505 114 F N 1.213 121.305 119.950 0.235 0.000 2.418 114 F HA 0.237 4.764 4.527 -0.000 0.000 0.341 114 F C 1.105 177.108 175.800 0.338 0.000 1.120 114 F CA -2.112 56.020 58.000 0.220 0.000 1.232 114 F CB 0.349 39.432 39.000 0.139 0.000 1.175 114 F HN 0.159 nan 8.300 nan 0.000 0.569 115 c N 4.745 123.601 118.600 0.427 0.000 2.632 115 c HA 0.327 4.897 4.570 -0.000 0.000 0.415 115 c C 1.548 175.804 174.090 0.278 0.000 1.332 115 c CA -0.475 56.048 56.329 0.323 0.000 1.874 115 c CB 0.210 42.904 42.510 0.306 0.000 2.596 115 c HN 0.766 nan 8.230 nan 0.000 0.590 116 R N 1.138 121.683 120.500 0.075 0.000 3.350 116 R HA 0.150 4.490 4.340 -0.000 0.000 0.148 116 R C 0.065 176.273 176.300 -0.154 0.000 0.732 116 R CA 0.038 56.070 56.100 -0.112 0.000 1.152 116 R CB -0.538 29.497 30.300 -0.443 0.000 1.613 116 R HN 0.773 nan 8.270 nan 0.000 0.529 117 N N 1.095 119.577 118.700 -0.363 0.000 2.729 117 N HA -0.074 4.666 4.740 -0.000 0.000 0.259 117 N C -2.192 173.351 175.510 0.056 0.000 1.119 117 N CA 0.319 53.432 53.050 0.105 0.000 0.679 117 N CB -0.293 38.325 38.487 0.219 0.000 0.892 117 N HN 0.061 nan 8.380 nan 0.000 0.558 118 P HA -0.102 nan 4.420 nan 0.000 0.218 118 P C 0.996 178.346 177.300 0.084 0.000 1.149 118 P CA 1.523 64.569 63.100 -0.089 0.000 0.817 118 P CB 0.017 31.485 31.700 -0.387 0.000 0.785 119 D N -0.976 119.509 120.400 0.141 0.000 2.347 119 D HA 0.031 4.671 4.640 -0.000 0.000 0.213 119 D C 1.277 177.663 176.300 0.143 0.000 0.985 119 D CA 0.698 54.801 54.000 0.171 0.000 0.879 119 D CB -1.189 39.711 40.800 0.167 0.000 0.919 119 D HN 0.182 nan 8.370 nan 0.000 0.526 120 G N 1.045 109.933 108.800 0.147 0.000 2.295 120 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.287 120 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.287 120 G C 0.271 175.210 174.900 0.066 0.000 1.055 120 G CA 0.614 45.769 45.100 0.093 0.000 0.922 120 G HN 0.839 nan 8.290 nan 0.000 0.503 121 S N -0.861 114.887 115.700 0.079 0.000 2.572 121 S HA 0.436 4.906 4.470 -0.000 0.000 0.279 121 S C 1.948 176.547 174.600 -0.000 0.000 1.341 121 S CA 0.060 58.246 58.200 -0.022 0.000 1.043 121 S CB 0.761 63.852 63.200 -0.181 0.000 0.887 121 S HN 1.401 nan 8.310 nan 0.000 0.516 122 I N 1.047 121.599 120.570 -0.029 0.000 2.335 122 I HA -0.060 4.110 4.170 -0.000 0.000 0.251 122 I C 1.953 178.060 176.117 -0.016 0.000 1.129 122 I CA 1.687 62.974 61.300 -0.020 0.000 1.402 122 I CB -1.646 36.337 38.000 -0.028 0.000 1.069 122 I HN 0.811 nan 8.210 nan 0.000 0.424 123 T N -1.587 112.951 114.554 -0.026 0.000 3.188 123 T HA 0.620 4.970 4.350 -0.000 0.000 0.250 123 T C 0.922 175.636 174.700 0.023 0.000 1.077 123 T CA 0.043 62.135 62.100 -0.014 0.000 0.967 123 T CB -0.905 67.942 68.868 -0.036 0.000 1.006 123 T HN 1.052 nan 8.240 nan 0.000 0.552 124 G N 2.105 110.941 108.800 0.059 0.000 2.660 124 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.247 124 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.247 124 G C -3.028 172.011 174.900 0.231 0.000 1.328 124 G CA -0.932 44.228 45.100 0.099 0.000 0.884 124 G HN 0.310 nan 8.290 nan 0.000 0.531 125 P HA 0.288 nan 4.420 nan 0.000 0.263 125 P C 0.149 177.610 177.300 0.267 0.000 1.195 125 P CA 0.646 63.869 63.100 0.206 0.000 0.762 125 P CB 0.032 31.818 31.700 0.143 0.000 0.799 126 W N 2.831 124.200 121.300 0.114 0.000 3.098 126 W HA 0.669 5.329 4.660 0.000 0.000 0.367 126 W C -1.130 175.453 176.519 0.107 0.000 1.163 126 W CA -0.879 56.503 57.345 0.062 0.000 1.113 126 W CB 0.506 29.954 29.460 -0.020 0.000 1.501 126 W HN 0.628 nan 8.180 nan 0.000 0.598 127 c N -1.347 117.332 118.600 0.131 0.000 3.284 127 c HA 0.685 5.255 4.570 -0.000 0.000 0.348 127 c C -1.310 172.647 174.090 -0.223 0.000 1.448 127 c CA -1.041 55.019 56.329 -0.449 0.000 1.223 127 c CB 0.922 43.224 42.510 -0.346 0.000 1.588 127 c HN 0.654 nan 8.230 nan 0.000 0.451 128 Y N 1.586 121.628 120.300 -0.431 0.000 2.299 128 Y HA 0.560 5.110 4.550 -0.000 0.000 0.326 128 Y C 1.435 177.253 175.900 -0.136 0.000 1.164 128 Y CA 0.662 58.648 58.100 -0.189 0.000 1.234 128 Y CB 1.331 39.649 38.460 -0.236 0.000 1.219 128 Y HN 0.912 nan 8.280 nan 0.000 0.497 129 T N -2.337 112.285 114.554 0.113 0.000 2.943 129 T HA 0.235 4.585 4.350 -0.000 0.000 0.284 129 T C 0.973 175.796 174.700 0.204 0.000 1.015 129 T CA -0.671 61.494 62.100 0.108 0.000 1.042 129 T CB 1.496 70.412 68.868 0.080 0.000 1.055 129 T HN 0.630 nan 8.240 nan 0.000 0.500 130 T N 1.494 116.118 114.554 0.118 0.000 2.652 130 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 130 T C 1.199 175.965 174.700 0.110 0.000 1.039 130 T CA 1.264 63.419 62.100 0.092 0.000 1.153 130 T CB -0.467 68.429 68.868 0.048 0.000 0.863 130 T HN 0.701 nan 8.240 nan 0.000 0.428 131 S N 2.431 118.204 115.700 0.122 0.000 2.737 131 S HA 0.013 4.483 4.470 -0.000 0.000 0.315 131 S C -1.407 173.301 174.600 0.179 0.000 1.236 131 S CA -1.027 57.241 58.200 0.114 0.000 1.093 131 S CB 0.802 64.064 63.200 0.103 0.000 0.832 131 S HN 0.264 nan 8.310 nan 0.000 0.507 132 P HA -0.075 nan 4.420 nan 0.000 0.222 132 P C 1.339 178.697 177.300 0.097 0.000 1.147 132 P CA 0.988 64.051 63.100 -0.063 0.000 0.790 132 P CB -0.310 31.351 31.700 -0.064 0.000 0.780 133 T N -0.205 114.418 114.554 0.116 0.000 2.622 133 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 133 T C 0.975 175.756 174.700 0.135 0.000 1.047 133 T CA 0.783 62.946 62.100 0.105 0.000 1.159 133 T CB -0.540 68.369 68.868 0.068 0.000 0.863 133 T HN 0.036 nan 8.240 nan 0.000 0.422 134 L N 1.998 123.311 121.223 0.151 0.000 2.343 134 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 134 L C 1.031 177.893 176.870 -0.013 0.000 0.996 134 L CA -0.623 54.260 54.840 0.071 0.000 0.831 134 L CB 1.535 43.617 42.059 0.039 0.000 1.232 134 L HN 0.088 nan 8.230 nan 0.000 0.413 135 R N 3.738 124.083 120.500 -0.258 0.000 2.126 135 R HA -0.066 4.274 4.340 -0.000 0.000 0.224 135 R C 0.157 176.240 176.300 -0.363 0.000 1.128 135 R CA 1.463 57.064 56.100 -0.831 0.000 0.895 135 R CB 0.223 30.299 30.300 -0.373 0.000 0.817 135 R HN 0.693 nan 8.270 nan 0.000 0.435 136 R N -0.131 120.255 120.500 -0.190 0.000 2.854 136 R HA 0.528 4.868 4.340 -0.000 0.000 0.271 136 R C -0.947 175.297 176.300 -0.093 0.000 0.994 136 R CA -0.772 55.257 56.100 -0.119 0.000 0.945 136 R CB 2.097 32.229 30.300 -0.279 0.000 1.194 136 R HN 0.127 nan 8.270 nan 0.000 0.476 137 E N 1.317 121.520 120.200 0.005 0.000 2.401 137 E HA 0.109 4.459 4.350 -0.000 0.000 0.283 137 E C -1.301 175.365 176.600 0.110 0.000 1.053 137 E CA -0.635 55.772 56.400 0.010 0.000 0.842 137 E CB 1.862 31.566 29.700 0.006 0.000 1.222 137 E HN 0.671 nan 8.360 nan 0.000 0.429 138 E N 0.637 120.883 120.200 0.077 0.000 2.459 138 E HA 0.105 4.455 4.350 -0.000 0.000 0.264 138 E C -0.558 176.100 176.600 0.098 0.000 1.055 138 E CA 0.330 56.798 56.400 0.114 0.000 0.957 138 E CB 0.372 30.100 29.700 0.046 0.000 0.952 138 E HN 0.367 nan 8.360 nan 0.000 0.448 139 c N 1.262 119.924 118.600 0.103 0.000 2.595 139 c HA 0.602 5.172 4.570 -0.000 0.000 0.338 139 c C -0.006 174.088 174.090 0.007 0.000 1.219 139 c CA -0.747 55.619 56.329 0.061 0.000 1.811 139 c CB 1.284 43.844 42.510 0.083 0.000 2.313 139 c HN 0.771 nan 8.230 nan 0.000 0.499 140 S N 1.052 116.744 115.700 -0.014 0.000 2.512 140 S HA 0.598 5.068 4.470 -0.000 0.000 0.291 140 S C -0.817 173.724 174.600 -0.098 0.000 1.151 140 S CA -0.420 57.752 58.200 -0.046 0.000 1.120 140 S CB -0.084 63.099 63.200 -0.028 0.000 1.029 140 S HN 0.488 nan 8.310 nan 0.000 0.485 141 V N 3.895 123.700 119.914 -0.182 0.000 2.547 141 V HA 0.540 4.660 4.120 -0.000 0.000 0.299 141 V C -2.037 173.907 176.094 -0.248 0.000 1.040 141 V CA -2.044 60.047 62.300 -0.347 0.000 0.913 141 V CB 1.036 32.385 31.823 -0.790 0.000 0.992 141 V HN 0.647 nan 8.190 nan 0.000 0.449 142 P HA 0.221 nan 4.420 nan 0.000 0.269 142 P C -0.765 176.458 177.300 -0.128 0.000 1.215 142 P CA -0.086 62.940 63.100 -0.123 0.000 0.780 142 P CB 0.486 32.140 31.700 -0.076 0.000 0.898 143 V N 1.812 121.678 119.914 -0.080 0.000 2.539 143 V HA 0.148 4.268 4.120 -0.000 0.000 0.292 143 V C 0.498 176.569 176.094 -0.039 0.000 1.045 143 V CA -0.673 61.591 62.300 -0.061 0.000 0.945 143 V CB 1.256 33.049 31.823 -0.051 0.000 0.993 143 V HN 0.679 nan 8.190 nan 0.000 0.464 144 c N 4.800 123.383 118.600 -0.029 0.000 2.638 144 c HA 0.512 5.082 4.570 -0.000 0.000 0.410 144 c C 1.382 175.462 174.090 -0.016 0.000 1.404 144 c CA 0.936 57.255 56.329 -0.016 0.000 1.651 144 c CB -1.597 40.905 42.510 -0.012 0.000 2.495 144 c HN 1.434 nan 8.230 nan 0.000 0.606 145 G N 0.000 108.793 108.800 -0.012 0.000 5.446 145 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 145 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 145 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 145 G HN 0.000 nan 8.290 nan 0.000 0.925