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 1fn5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDAS 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 0.000 176.596 176.600 -0.006 0.000 0.988 1 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 1 K CB 0.000 nan 32.500 nan 0.000 1.064 2 V N 4.006 123.910 119.914 -0.016 0.000 2.348 2 V HA 0.591 4.704 4.120 -0.012 0.000 0.270 2 V C -0.049 176.072 176.094 0.045 0.000 1.037 2 V CA -0.727 61.630 62.300 0.095 0.000 0.872 2 V CB 0.068 31.948 31.823 0.096 0.000 1.002 2 V HN 0.739 nan 8.190 nan 0.000 0.464 3 F N 2.596 122.571 119.950 0.042 0.000 2.406 3 F HA 0.575 5.104 4.527 0.003 0.000 0.327 3 F C 1.263 176.980 175.800 -0.138 0.000 1.153 3 F CA 0.484 58.441 58.000 -0.071 0.000 1.218 3 F CB 0.845 39.749 39.000 -0.161 0.000 1.215 3 F HN 0.536 nan 8.300 nan 0.000 0.570 4 G N 1.319 110.150 108.800 0.051 0.000 2.476 4 G HA2 0.253 4.206 3.960 -0.012 0.000 0.286 4 G HA3 0.253 4.206 3.960 -0.012 0.000 0.286 4 G C 0.649 175.409 174.900 -0.233 0.000 1.177 4 G CA -0.597 44.479 45.100 -0.039 0.000 0.870 4 G HN 0.759 nan 8.290 nan 0.000 0.528 5 R N 0.202 120.549 120.500 -0.255 0.000 2.080 5 R HA -0.135 4.198 4.340 -0.012 0.000 0.236 5 R C 2.301 178.497 176.300 -0.173 0.000 1.137 5 R CA 2.201 58.102 56.100 -0.332 0.000 0.943 5 R CB -0.577 29.750 30.300 0.045 0.000 0.846 5 R HN 0.552 nan 8.270 nan 0.000 0.431 6 c N 0.439 119.005 118.600 -0.058 0.000 2.450 6 c HA -0.010 4.553 4.570 -0.012 0.000 0.279 6 c C 2.506 176.582 174.090 -0.023 0.000 1.335 6 c CA 0.589 56.905 56.329 -0.022 0.000 1.749 6 c CB -0.720 41.792 42.510 0.003 0.000 1.963 6 c HN 0.650 nan 8.230 nan 0.000 0.501 7 E N 0.759 120.955 120.200 -0.006 0.000 2.051 7 E HA -0.242 4.101 4.350 -0.012 0.000 0.192 7 E C 2.055 178.701 176.600 0.075 0.000 0.991 7 E CA 1.163 57.606 56.400 0.072 0.000 0.799 7 E CB -0.192 29.591 29.700 0.138 0.000 0.748 7 E HN 0.490 nan 8.360 nan 0.000 0.449 8 L N 0.885 122.073 121.223 -0.058 0.000 2.056 8 L HA -0.056 4.276 4.340 -0.012 0.000 0.207 8 L C 2.289 179.016 176.870 -0.239 0.000 1.078 8 L CA 2.089 56.704 54.840 -0.375 0.000 0.749 8 L CB -0.733 40.948 42.059 -0.631 0.000 0.901 8 L HN 0.198 nan 8.230 nan 0.000 0.433 9 A N -0.376 122.357 122.820 -0.146 0.000 1.883 9 A HA -0.182 4.130 4.320 -0.012 0.000 0.217 9 A C 2.454 180.008 177.584 -0.050 0.000 1.186 9 A CA 2.063 54.061 52.037 -0.065 0.000 0.624 9 A CB -1.230 17.765 19.000 -0.008 0.000 0.822 9 A HN 0.571 nan 8.150 nan 0.000 0.444 10 A N -0.459 122.339 122.820 -0.037 0.000 1.930 10 A HA 0.210 4.522 4.320 -0.012 0.000 0.217 10 A C 2.462 180.024 177.584 -0.038 0.000 1.175 10 A CA 1.980 54.002 52.037 -0.025 0.000 0.627 10 A CB -0.871 18.125 19.000 -0.007 0.000 0.815 10 A HN 1.053 nan 8.150 nan 0.000 0.443 11 A N -0.733 122.068 122.820 -0.031 0.000 1.929 11 A HA -0.000 4.312 4.320 -0.012 0.000 0.216 11 A C 2.220 179.818 177.584 0.024 0.000 1.176 11 A CA 1.531 53.571 52.037 0.004 0.000 0.628 11 A CB -0.468 18.564 19.000 0.054 0.000 0.816 11 A HN 0.512 nan 8.150 nan 0.000 0.444 12 M N -0.806 118.749 119.600 -0.076 0.000 2.132 12 M HA -0.126 4.347 4.480 -0.012 0.000 0.263 12 M C 2.275 178.510 176.300 -0.107 0.000 1.065 12 M CA 1.897 57.124 55.300 -0.122 0.000 1.122 12 M CB -0.282 32.208 32.600 -0.184 0.000 1.365 12 M HN 0.468 nan 8.290 nan 0.000 0.411 13 K N 0.737 121.089 120.400 -0.079 0.000 2.026 13 K HA -0.218 4.095 4.320 -0.012 0.000 0.208 13 K C 2.116 178.664 176.600 -0.085 0.000 1.048 13 K CA 1.596 57.845 56.287 -0.063 0.000 0.929 13 K CB -0.162 32.317 32.500 -0.035 0.000 0.713 13 K HN 0.154 nan 8.250 nan 0.000 0.439 14 R N -0.134 120.295 120.500 -0.119 0.000 2.117 14 R HA -0.175 4.157 4.340 -0.012 0.000 0.243 14 R C 1.166 177.301 176.300 -0.275 0.000 1.143 14 R CA 2.022 58.000 56.100 -0.202 0.000 0.968 14 R CB -0.276 29.860 30.300 -0.272 0.000 0.863 14 R HN 0.427 nan 8.270 nan 0.000 0.444 15 H N -1.356 117.638 119.070 -0.126 0.000 2.543 15 H HA 0.206 4.754 4.556 -0.014 0.000 0.269 15 H C 0.735 175.947 175.328 -0.192 0.000 1.005 15 H CA 0.552 56.505 56.048 -0.159 0.000 1.146 15 H CB 0.706 30.349 29.762 -0.198 0.000 1.353 15 H HN 0.581 nan 8.280 nan 0.000 0.595 16 G N 0.631 109.384 108.800 -0.079 0.000 2.160 16 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.244 16 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.244 16 G C 0.812 175.635 174.900 -0.128 0.000 1.022 16 G CA 0.385 45.442 45.100 -0.072 0.000 0.741 16 G HN 0.452 nan 8.290 nan 0.000 0.508 17 L N -0.379 120.697 121.223 -0.246 0.000 2.375 17 L HA 0.163 4.496 4.340 -0.012 0.000 0.215 17 L C 1.340 178.123 176.870 -0.145 0.000 1.108 17 L CA 0.224 54.789 54.840 -0.457 0.000 0.830 17 L CB 0.009 41.498 42.059 -0.950 0.000 0.959 17 L HN 0.271 nan 8.230 nan 0.000 0.457 18 D N 1.396 121.791 120.400 -0.009 0.000 2.412 18 D HA -0.088 4.545 4.640 -0.012 0.000 0.257 18 D C 0.504 176.906 176.300 0.170 0.000 1.217 18 D CA 0.540 54.612 54.000 0.121 0.000 0.897 18 D CB 0.151 40.996 40.800 0.075 0.000 1.132 18 D HN 0.074 nan 8.370 nan 0.000 0.493 19 N N 2.389 121.244 118.700 0.258 0.000 2.782 19 N HA -0.309 4.424 4.740 -0.012 0.000 0.251 19 N C -0.713 174.928 175.510 0.219 0.000 1.101 19 N CA 0.359 53.536 53.050 0.211 0.000 0.764 19 N CB -1.902 36.651 38.487 0.109 0.000 1.122 19 N HN 0.549 nan 8.380 nan 0.000 0.561 20 Y N 1.754 122.184 120.300 0.216 0.000 2.569 20 Y HA 0.188 4.732 4.550 -0.011 0.000 0.332 20 Y C 1.393 177.472 175.900 0.298 0.000 1.120 20 Y CA 0.453 58.654 58.100 0.168 0.000 1.416 20 Y CB 0.350 38.826 38.460 0.028 0.000 1.210 20 Y HN 0.149 nan 8.280 nan 0.000 0.528 21 R N 4.072 124.353 120.500 -0.364 0.000 3.770 21 R HA -0.201 4.131 4.340 -0.012 0.000 0.305 21 R C 0.838 177.130 176.300 -0.013 0.000 1.184 21 R CA 1.106 57.112 56.100 -0.156 0.000 0.823 21 R CB -1.698 28.605 30.300 0.007 0.000 1.285 21 R HN 1.504 nan 8.270 nan 0.000 0.499 22 G N -2.892 105.883 108.800 -0.042 0.000 2.176 22 G HA2 -0.367 3.586 3.960 -0.012 0.000 0.253 22 G HA3 -0.367 3.586 3.960 -0.012 0.000 0.253 22 G C -0.215 174.548 174.900 -0.227 0.000 0.979 22 G CA 0.284 45.289 45.100 -0.157 0.000 0.641 22 G HN 0.358 nan 8.290 nan 0.000 0.530 23 Y N 2.457 122.815 120.300 0.097 0.000 2.353 23 Y HA 0.544 5.087 4.550 -0.012 0.000 0.340 23 Y C 1.207 177.220 175.900 0.189 0.000 0.972 23 Y CA -0.273 57.857 58.100 0.050 0.000 1.157 23 Y CB 1.244 39.576 38.460 -0.213 0.000 1.157 23 Y HN 0.367 nan 8.280 nan 0.000 0.495 24 S N 2.228 118.070 115.700 0.236 0.000 2.580 24 S HA -0.017 4.446 4.470 -0.012 0.000 0.266 24 S C 1.145 175.941 174.600 0.327 0.000 1.354 24 S CA -0.705 57.639 58.200 0.240 0.000 1.008 24 S CB 0.716 64.014 63.200 0.163 0.000 0.898 24 S HN 0.745 nan 8.310 nan 0.000 0.555 25 L N 2.423 123.825 121.223 0.299 0.000 2.081 25 L HA 0.053 4.385 4.340 -0.012 0.000 0.212 25 L C 2.473 179.502 176.870 0.265 0.000 1.080 25 L CA 2.384 57.408 54.840 0.307 0.000 0.754 25 L CB -1.561 40.604 42.059 0.177 0.000 0.893 25 L HN 1.020 nan 8.230 nan 0.000 0.433 26 G N -0.992 107.947 108.800 0.232 0.000 2.442 26 G HA2 -0.314 3.639 3.960 -0.012 0.000 0.219 26 G HA3 -0.314 3.639 3.960 -0.012 0.000 0.219 26 G C 1.501 176.521 174.900 0.200 0.000 1.141 26 G CA 0.832 46.090 45.100 0.263 0.000 0.763 26 G HN 0.475 nan 8.290 nan 0.000 0.554 27 N N 0.233 119.021 118.700 0.146 0.000 2.120 27 N HA -0.122 4.611 4.740 -0.012 0.000 0.188 27 N C 2.014 177.393 175.510 -0.218 0.000 1.024 27 N CA 1.323 54.401 53.050 0.046 0.000 0.852 27 N CB -0.298 38.152 38.487 -0.060 0.000 1.003 27 N HN 0.590 nan 8.380 nan 0.000 0.424 28 W N 1.166 122.401 121.300 -0.108 0.000 2.381 28 W HA -0.029 4.624 4.660 -0.012 0.000 0.301 28 W C 2.378 178.760 176.519 -0.229 0.000 1.205 28 W CA 0.071 57.264 57.345 -0.254 0.000 1.285 28 W CB -0.706 28.616 29.460 -0.229 0.000 1.133 28 W HN -0.192 nan 8.180 nan 0.000 0.521 29 V N -0.431 119.519 119.914 0.060 0.000 2.307 29 V HA -0.325 3.788 4.120 -0.012 0.000 0.245 29 V C 2.203 178.111 176.094 -0.310 0.000 1.045 29 V CA 1.726 64.022 62.300 -0.006 0.000 1.024 29 V CB -1.226 30.663 31.823 0.110 0.000 0.651 29 V HN 0.420 nan 8.190 nan 0.000 0.449 30 c N 0.459 118.709 118.600 -0.582 0.000 2.413 30 c HA -0.159 4.404 4.570 -0.012 0.000 0.276 30 c C 3.107 176.850 174.090 -0.578 0.000 1.236 30 c CA 1.008 56.667 56.329 -1.116 0.000 1.735 30 c CB -1.239 40.884 42.510 -0.646 0.000 2.031 30 c HN 0.589 nan 8.230 nan 0.000 0.474 31 A N 0.528 123.194 122.820 -0.257 0.000 1.865 31 A HA 0.014 4.327 4.320 -0.012 0.000 0.217 31 A C 2.522 179.962 177.584 -0.241 0.000 1.191 31 A CA 2.649 54.578 52.037 -0.180 0.000 0.623 31 A CB -1.383 17.392 19.000 -0.375 0.000 0.826 31 A HN 0.922 nan 8.150 nan 0.000 0.444 32 A N -0.180 122.498 122.820 -0.236 0.000 1.908 32 A HA -0.199 4.114 4.320 -0.012 0.000 0.218 32 A C 2.064 179.444 177.584 -0.341 0.000 1.181 32 A CA 2.586 54.534 52.037 -0.149 0.000 0.627 32 A CB -0.469 18.550 19.000 0.033 0.000 0.818 32 A HN 0.523 nan 8.150 nan 0.000 0.445 33 K N -0.498 119.476 120.400 -0.710 0.000 2.009 33 K HA -0.135 4.178 4.320 -0.012 0.000 0.210 33 K C 1.269 177.323 176.600 -0.909 0.000 1.049 33 K CA 2.059 57.512 56.287 -1.390 0.000 0.929 33 K CB -0.683 30.734 32.500 -1.805 0.000 0.714 33 K HN 0.366 nan 8.250 nan 0.000 0.440 34 F N 1.019 120.739 119.950 -0.384 0.000 2.615 34 F HA 0.151 4.673 4.527 -0.010 0.000 0.297 34 F C 2.050 177.776 175.800 -0.123 0.000 1.124 34 F CA 0.467 58.342 58.000 -0.209 0.000 1.451 34 F CB -0.006 38.904 39.000 -0.149 0.000 1.103 34 F HN 0.097 nan 8.300 nan 0.000 0.569 35 E N -0.275 119.932 120.200 0.011 0.000 2.086 35 E HA -0.039 4.304 4.350 -0.012 0.000 0.190 35 E C 1.965 178.579 176.600 0.023 0.000 0.975 35 E CA 1.560 57.994 56.400 0.056 0.000 0.813 35 E CB -0.192 29.553 29.700 0.075 0.000 0.768 35 E HN 0.389 nan 8.360 nan 0.000 0.457 36 S N -0.744 114.931 115.700 -0.041 0.000 2.787 36 S HA 0.098 4.561 4.470 -0.012 0.000 0.255 36 S C 0.507 175.072 174.600 -0.058 0.000 1.051 36 S CA 0.246 58.438 58.200 -0.014 0.000 1.124 36 S CB 0.299 63.521 63.200 0.037 0.000 1.104 36 S HN 0.093 nan 8.310 nan 0.000 0.623 37 N N 1.045 119.615 118.700 -0.217 0.000 2.747 37 N HA -0.220 4.513 4.740 -0.012 0.000 0.249 37 N C -0.454 174.945 175.510 -0.185 0.000 1.107 37 N CA 0.891 53.742 53.050 -0.332 0.000 0.707 37 N CB -2.422 35.989 38.487 -0.127 0.000 1.054 37 N HN 0.555 nan 8.380 nan 0.000 0.555 38 F N -3.746 116.192 119.950 -0.020 0.000 2.988 38 F HA -0.256 4.264 4.527 -0.012 0.000 0.287 38 F C 0.691 176.568 175.800 0.129 0.000 0.781 38 F CA 0.750 58.775 58.000 0.042 0.000 1.221 38 F CB -2.147 36.899 39.000 0.078 0.000 1.392 38 F HN 0.451 nan 8.300 nan 0.000 0.425 39 N N 0.735 119.576 118.700 0.235 0.000 2.469 39 N HA 0.327 5.060 4.740 -0.012 0.000 0.253 39 N C 1.131 176.743 175.510 0.171 0.000 0.970 39 N CA 0.486 53.648 53.050 0.187 0.000 0.940 39 N CB 1.247 39.803 38.487 0.115 0.000 1.128 39 N HN 0.184 nan 8.380 nan 0.000 0.503 40 T N 0.822 115.497 114.554 0.201 0.000 2.929 40 T HA -0.152 4.190 4.350 -0.012 0.000 0.271 40 T C 0.942 175.721 174.700 0.132 0.000 1.085 40 T CA 1.258 63.463 62.100 0.175 0.000 1.125 40 T CB -0.115 68.872 68.868 0.198 0.000 0.874 40 T HN 0.596 nan 8.240 nan 0.000 0.494 41 Q N 0.877 120.743 119.800 0.110 0.000 2.320 41 Q HA 0.473 4.806 4.340 -0.012 0.000 0.201 41 Q C 0.729 176.779 176.000 0.082 0.000 0.910 41 Q CA -0.228 55.632 55.803 0.096 0.000 0.946 41 Q CB 0.154 28.936 28.738 0.074 0.000 1.062 41 Q HN 0.700 nan 8.270 nan 0.000 0.503 42 A N 1.715 124.582 122.820 0.079 0.000 2.477 42 A HA 0.324 4.637 4.320 -0.012 0.000 0.246 42 A C 0.368 177.962 177.584 0.017 0.000 1.078 42 A CA 0.181 52.246 52.037 0.047 0.000 0.770 42 A CB 0.205 19.234 19.000 0.048 0.000 1.011 42 A HN 0.223 nan 8.150 nan 0.000 0.494 43 T N 0.315 114.845 114.554 -0.040 0.000 2.909 43 T HA 0.692 5.035 4.350 -0.012 0.000 0.299 43 T C -1.012 173.609 174.700 -0.131 0.000 1.073 43 T CA -1.082 60.920 62.100 -0.164 0.000 0.999 43 T CB 1.587 70.319 68.868 -0.226 0.000 1.098 43 T HN 0.551 nan 8.240 nan 0.000 0.477 44 N N 0.997 119.596 118.700 -0.170 0.000 2.478 44 N HA 0.378 5.111 4.740 -0.012 0.000 0.291 44 N C -1.182 174.261 175.510 -0.112 0.000 1.090 44 N CA -0.698 52.294 53.050 -0.097 0.000 0.911 44 N CB 3.015 41.478 38.487 -0.040 0.000 1.546 44 N HN 0.624 nan 8.380 nan 0.000 0.500 45 R N 1.446 121.897 120.500 -0.082 0.000 2.459 45 R HA 0.368 4.701 4.340 -0.012 0.000 0.281 45 R C -0.314 175.967 176.300 -0.032 0.000 1.050 45 R CA -0.161 55.900 56.100 -0.064 0.000 1.055 45 R CB 0.422 30.693 30.300 -0.048 0.000 1.045 45 R HN 0.480 nan 8.270 nan 0.000 0.495 46 N N 0.214 118.902 118.700 -0.021 0.000 2.471 46 N HA 0.144 4.877 4.740 -0.012 0.000 0.288 46 N C 0.374 175.880 175.510 -0.006 0.000 1.220 46 N CA -0.025 53.023 53.050 -0.004 0.000 0.893 46 N CB 1.607 40.100 38.487 0.010 0.000 1.256 46 N HN 0.750 nan 8.380 nan 0.000 0.534 47 T N -2.398 112.156 114.554 0.001 0.000 2.833 47 T HA -0.189 4.153 4.350 -0.012 0.000 0.269 47 T C 0.899 175.595 174.700 -0.007 0.000 1.054 47 T CA 1.292 63.391 62.100 -0.001 0.000 1.135 47 T CB -0.343 68.527 68.868 0.004 0.000 0.869 47 T HN 0.619 nan 8.240 nan 0.000 0.466 48 D N 1.656 122.051 120.400 -0.007 0.000 2.352 48 D HA 0.298 4.931 4.640 -0.012 0.000 0.232 48 D C 1.322 177.601 176.300 -0.036 0.000 1.055 48 D CA 0.582 54.569 54.000 -0.022 0.000 0.891 48 D CB -0.588 40.198 40.800 -0.024 0.000 0.897 48 D HN 0.699 nan 8.370 nan 0.000 0.529 49 A N -0.640 122.164 122.820 -0.027 0.000 3.383 49 A HA -0.216 4.097 4.320 -0.012 0.000 0.264 49 A C 1.041 178.608 177.584 -0.029 0.000 1.154 49 A CA 1.069 53.090 52.037 -0.027 0.000 1.179 49 A CB -2.525 16.457 19.000 -0.030 0.000 1.133 49 A HN 0.816 nan 8.150 nan 0.000 0.933 50 S N -0.839 114.840 115.700 -0.036 0.000 2.655 50 S HA 0.755 5.218 4.470 -0.012 0.000 0.265 50 S C 0.131 174.729 174.600 -0.003 0.000 1.240 50 S CA 0.428 58.612 58.200 -0.025 0.000 0.986 50 S CB 1.520 64.684 63.200 -0.059 0.000 0.985 50 S HN 1.057 nan 8.310 nan 0.000 0.562 51 T N 1.151 115.722 114.554 0.029 0.000 2.912 51 T HA 0.455 4.798 4.350 -0.012 0.000 0.299 51 T C -1.761 172.882 174.700 -0.094 0.000 1.052 51 T CA -0.761 61.278 62.100 -0.101 0.000 0.996 51 T CB 1.460 70.183 68.868 -0.242 0.000 1.070 51 T HN 0.638 nan 8.240 nan 0.000 0.465 52 D N 1.614 121.909 120.400 -0.175 0.000 2.198 52 D HA 0.398 5.031 4.640 -0.012 0.000 0.245 52 D C -0.924 175.257 176.300 -0.198 0.000 1.079 52 D CA -0.052 53.932 54.000 -0.028 0.000 0.854 52 D CB 1.276 42.099 40.800 0.039 0.000 1.148 52 D HN 0.420 nan 8.370 nan 0.000 0.456 53 Y N 0.238 120.600 120.300 0.104 0.000 2.409 53 Y HA 0.488 5.030 4.550 -0.013 0.000 0.343 53 Y C 1.151 177.107 175.900 0.094 0.000 0.973 53 Y CA -0.309 57.845 58.100 0.089 0.000 1.064 53 Y CB 2.132 40.640 38.460 0.081 0.000 1.207 53 Y HN 0.666 nan 8.280 nan 0.000 0.452 54 G N 1.923 110.859 108.800 0.227 0.000 2.693 54 G HA2 -0.319 3.634 3.960 -0.012 0.000 0.226 54 G HA3 -0.319 3.634 3.960 -0.012 0.000 0.226 54 G C 0.659 175.635 174.900 0.128 0.000 1.354 54 G CA 0.024 45.224 45.100 0.167 0.000 0.873 54 G HN 0.837 nan 8.290 nan 0.000 0.562 55 I N -0.258 120.375 120.570 0.105 0.000 2.248 55 I HA -0.049 4.114 4.170 -0.012 0.000 0.248 55 I C 2.124 178.269 176.117 0.047 0.000 1.107 55 I CA 1.851 63.194 61.300 0.073 0.000 1.373 55 I CB -0.108 37.909 38.000 0.029 0.000 1.055 55 I HN 0.385 nan 8.210 nan 0.000 0.418 56 L N 0.232 121.503 121.223 0.079 0.000 2.769 56 L HA 0.186 4.519 4.340 -0.012 0.000 0.240 56 L C 0.114 177.186 176.870 0.338 0.000 1.163 56 L CA -0.158 54.752 54.840 0.117 0.000 0.962 56 L CB 0.157 42.260 42.059 0.074 0.000 1.258 56 L HN 0.191 nan 8.230 nan 0.000 0.513 57 Q N 1.066 121.012 119.800 0.242 0.000 2.439 57 Q HA -0.192 4.141 4.340 -0.012 0.000 0.325 57 Q C -0.108 176.056 176.000 0.274 0.000 1.372 57 Q CA 0.961 56.906 55.803 0.237 0.000 0.909 57 Q CB -1.692 27.170 28.738 0.207 0.000 1.167 57 Q HN 0.505 nan 8.270 nan 0.000 0.418 58 I N 1.056 121.798 120.570 0.288 0.000 2.556 58 I HA 0.023 4.186 4.170 -0.012 0.000 0.284 58 I C 1.357 177.682 176.117 0.347 0.000 1.114 58 I CA 0.120 61.576 61.300 0.261 0.000 1.418 58 I CB 0.427 38.558 38.000 0.218 0.000 1.394 58 I HN 0.157 nan 8.210 nan 0.000 0.552 59 N N 3.975 122.914 118.700 0.398 0.000 2.520 59 N HA -0.005 4.728 4.740 -0.012 0.000 0.273 59 N C 1.031 176.755 175.510 0.355 0.000 1.155 59 N CA -0.075 53.208 53.050 0.388 0.000 0.967 59 N CB 1.201 39.928 38.487 0.401 0.000 1.092 59 N HN 0.722 nan 8.380 nan 0.000 0.457 60 S N 3.407 119.252 115.700 0.241 0.000 2.515 60 S HA -0.090 4.373 4.470 -0.012 0.000 0.231 60 S C 1.740 176.274 174.600 -0.108 0.000 0.987 60 S CA 0.332 58.604 58.200 0.119 0.000 0.936 60 S CB 0.004 63.326 63.200 0.203 0.000 0.766 60 S HN 0.704 nan 8.310 nan 0.000 0.528 61 R N -0.051 120.270 120.500 -0.299 0.000 2.092 61 R HA -0.024 4.308 4.340 -0.012 0.000 0.231 61 R C 1.121 176.848 176.300 -0.955 0.000 1.119 61 R CA 1.848 57.498 56.100 -0.750 0.000 0.970 61 R CB -0.092 29.523 30.300 -1.143 0.000 0.864 61 R HN 0.674 nan 8.270 nan 0.000 0.440 62 W N -2.958 118.141 121.300 -0.334 0.000 3.097 62 W HA 0.299 4.952 4.660 -0.013 0.000 0.245 62 W C 1.155 177.203 176.519 -0.785 0.000 1.120 62 W CA -0.810 56.119 57.345 -0.694 0.000 1.468 62 W CB -0.428 28.317 29.460 -1.192 0.000 0.851 62 W HN -0.025 nan 8.180 nan 0.000 0.692 63 W N 0.904 122.328 121.300 0.208 0.000 2.683 63 W HA 0.272 4.925 4.660 -0.012 0.000 0.267 63 W C 0.896 177.445 176.519 0.051 0.000 1.243 63 W CA 0.373 57.791 57.345 0.122 0.000 1.380 63 W CB -0.278 29.252 29.460 0.118 0.000 1.063 63 W HN -0.249 nan 8.180 nan 0.000 0.599 64 c N -0.816 117.886 118.600 0.169 0.000 3.236 64 c HA 0.674 5.237 4.570 -0.012 0.000 0.312 64 c C -0.695 173.380 174.090 -0.025 0.000 1.374 64 c CA -1.391 54.972 56.329 0.056 0.000 1.455 64 c CB 1.025 43.543 42.510 0.013 0.000 1.834 64 c HN 0.179 nan 8.230 nan 0.000 0.460 65 N N 0.701 119.364 118.700 -0.060 0.000 2.444 65 N HA 0.475 5.208 4.740 -0.012 0.000 0.262 65 N C 0.063 175.510 175.510 -0.105 0.000 0.974 65 N CA -0.100 52.907 53.050 -0.071 0.000 0.933 65 N CB 1.049 39.504 38.487 -0.052 0.000 1.137 65 N HN 0.843 nan 8.380 nan 0.000 0.498 66 D N 2.410 122.761 120.400 -0.081 0.000 2.433 66 D HA 0.180 4.813 4.640 -0.012 0.000 0.211 66 D C 1.043 177.332 176.300 -0.019 0.000 1.114 66 D CA 0.184 54.144 54.000 -0.068 0.000 0.837 66 D CB -0.350 40.448 40.800 -0.003 0.000 0.984 66 D HN 0.701 nan 8.370 nan 0.000 0.505 67 G N 2.096 110.880 108.800 -0.027 0.000 2.166 67 G HA2 -0.377 3.576 3.960 -0.012 0.000 0.260 67 G HA3 -0.377 3.576 3.960 -0.012 0.000 0.260 67 G C 0.766 175.659 174.900 -0.011 0.000 0.986 67 G CA 0.587 45.675 45.100 -0.020 0.000 0.683 67 G HN 0.684 nan 8.290 nan 0.000 0.527 68 R N -1.400 119.097 120.500 -0.004 0.000 2.534 68 R HA 0.380 4.713 4.340 -0.012 0.000 0.438 68 R C -0.437 175.855 176.300 -0.013 0.000 0.913 68 R CA 0.144 56.243 56.100 -0.002 0.000 1.130 68 R CB -0.001 30.310 30.300 0.018 0.000 1.611 68 R HN 0.164 nan 8.270 nan 0.000 0.571 69 T N 2.764 117.298 114.554 -0.033 0.000 2.791 69 T HA 0.392 4.735 4.350 -0.012 0.000 0.288 69 T C -2.683 171.959 174.700 -0.096 0.000 0.999 69 T CA -1.634 60.428 62.100 -0.064 0.000 0.952 69 T CB 2.018 70.841 68.868 -0.076 0.000 0.938 69 T HN -0.026 nan 8.240 nan 0.000 0.444 70 P HA 0.250 nan 4.420 nan 0.000 0.261 70 P C 0.973 178.184 177.300 -0.149 0.000 1.203 70 P CA 0.679 63.718 63.100 -0.102 0.000 0.767 70 P CB 0.160 31.808 31.700 -0.086 0.000 0.785 71 G N 2.561 111.281 108.800 -0.134 0.000 2.221 71 G HA2 -0.243 3.710 3.960 -0.012 0.000 0.265 71 G HA3 -0.243 3.710 3.960 -0.012 0.000 0.265 71 G C 0.312 175.072 174.900 -0.233 0.000 1.041 71 G CA 0.199 45.203 45.100 -0.160 0.000 0.807 71 G HN 0.736 nan 8.290 nan 0.000 0.502 72 S N -0.891 114.680 115.700 -0.216 0.000 2.562 72 S HA 0.530 4.993 4.470 -0.012 0.000 0.281 72 S C 1.364 175.849 174.600 -0.191 0.000 1.333 72 S CA -0.077 57.970 58.200 -0.256 0.000 1.052 72 S CB 1.580 64.671 63.200 -0.182 0.000 0.884 72 S HN 0.434 nan 8.310 nan 0.000 0.506 73 R N 1.237 121.615 120.500 -0.203 0.000 2.237 73 R HA 0.138 4.471 4.340 -0.012 0.000 0.195 73 R C 0.157 176.403 176.300 -0.090 0.000 0.956 73 R CA 0.332 56.360 56.100 -0.120 0.000 1.029 73 R CB -0.711 29.539 30.300 -0.083 0.000 0.972 73 R HN 0.818 nan 8.270 nan 0.000 0.493 74 N N 1.535 120.180 118.700 -0.092 0.000 2.688 74 N HA -0.169 4.564 4.740 -0.012 0.000 0.258 74 N C 0.417 175.932 175.510 0.008 0.000 1.016 74 N CA 0.152 53.184 53.050 -0.030 0.000 0.747 74 N CB -1.161 37.312 38.487 -0.024 0.000 0.895 74 N HN 0.264 nan 8.380 nan 0.000 0.543 75 L N -1.335 119.889 121.223 0.001 0.000 2.131 75 L HA -0.153 4.180 4.340 -0.012 0.000 0.210 75 L C 2.095 179.078 176.870 0.188 0.000 1.092 75 L CA 1.298 56.181 54.840 0.072 0.000 0.759 75 L CB -0.295 41.758 42.059 -0.011 0.000 0.903 75 L HN 0.480 nan 8.230 nan 0.000 0.435 76 c N -0.117 118.635 118.600 0.252 0.000 2.576 76 c HA 0.081 4.644 4.570 -0.012 0.000 0.267 76 c C 0.961 175.112 174.090 0.102 0.000 1.364 76 c CA -0.405 56.042 56.329 0.197 0.000 1.723 76 c CB -1.940 40.701 42.510 0.218 0.000 1.778 76 c HN 0.631 nan 8.230 nan 0.000 0.572 77 N N 1.012 119.758 118.700 0.077 0.000 2.688 77 N HA -0.181 4.552 4.740 -0.012 0.000 0.258 77 N C -0.720 174.805 175.510 0.024 0.000 1.016 77 N CA 0.814 53.887 53.050 0.038 0.000 0.747 77 N CB -1.115 37.391 38.487 0.032 0.000 0.895 77 N HN 0.771 nan 8.380 nan 0.000 0.543 78 I N -4.551 116.031 120.570 0.019 0.000 2.913 78 I HA 0.666 4.829 4.170 -0.012 0.000 0.302 78 I C -2.771 173.327 176.117 -0.031 0.000 1.246 78 I CA -2.507 58.791 61.300 -0.003 0.000 1.010 78 I CB 2.648 40.649 38.000 0.002 0.000 1.259 78 I HN -0.279 nan 8.210 nan 0.000 0.434 79 P HA 0.172 nan 4.420 nan 0.000 0.279 79 P C 0.484 177.695 177.300 -0.149 0.000 1.239 79 P CA -0.223 62.824 63.100 -0.089 0.000 0.789 79 P CB 1.511 33.169 31.700 -0.069 0.000 0.933 80 c N 1.813 120.247 118.600 -0.277 0.000 2.403 80 c HA -0.141 4.422 4.570 -0.012 0.000 0.282 80 c C 2.922 176.746 174.090 -0.444 0.000 1.297 80 c CA 1.855 57.862 56.329 -0.537 0.000 1.785 80 c CB -1.963 39.794 42.510 -1.255 0.000 1.963 80 c HN 0.705 nan 8.230 nan 0.000 0.507 81 S N 1.832 117.370 115.700 -0.269 0.000 2.419 81 S HA -0.106 4.356 4.470 -0.012 0.000 0.235 81 S C 1.901 176.475 174.600 -0.044 0.000 1.019 81 S CA 1.273 59.413 58.200 -0.101 0.000 0.982 81 S CB -0.493 62.678 63.200 -0.049 0.000 0.789 81 S HN 0.676 nan 8.310 nan 0.000 0.490 82 A N 1.818 124.602 122.820 -0.059 0.000 2.019 82 A HA 0.207 4.520 4.320 -0.012 0.000 0.219 82 A C 2.118 179.699 177.584 -0.005 0.000 1.164 82 A CA 1.018 53.039 52.037 -0.026 0.000 0.644 82 A CB -0.723 18.259 19.000 -0.030 0.000 0.805 82 A HN 0.580 nan 8.150 nan 0.000 0.449 83 L N -0.744 120.478 121.223 -0.002 0.000 2.552 83 L HA 0.049 4.382 4.340 -0.012 0.000 0.227 83 L C 1.487 178.410 176.870 0.088 0.000 1.146 83 L CA 0.224 55.092 54.840 0.046 0.000 0.858 83 L CB -0.235 41.873 42.059 0.081 0.000 0.969 83 L HN 0.353 nan 8.230 nan 0.000 0.451 84 L N -1.641 119.634 121.223 0.086 0.000 2.607 84 L HA 0.131 4.464 4.340 -0.012 0.000 0.228 84 L C 1.397 178.316 176.870 0.083 0.000 1.123 84 L CA -0.186 54.719 54.840 0.108 0.000 0.890 84 L CB 0.080 42.214 42.059 0.125 0.000 1.103 84 L HN 0.083 nan 8.230 nan 0.000 0.468 85 S N 0.200 115.936 115.700 0.062 0.000 2.569 85 S HA -0.037 4.426 4.470 -0.012 0.000 0.274 85 S C 1.553 176.200 174.600 0.079 0.000 1.353 85 S CA 0.250 58.481 58.200 0.053 0.000 1.023 85 S CB 0.986 64.207 63.200 0.034 0.000 0.876 85 S HN 0.412 nan 8.310 nan 0.000 0.540 86 S N 1.591 117.328 115.700 0.061 0.000 2.453 86 S HA -0.029 4.434 4.470 -0.012 0.000 0.231 86 S C 0.421 175.099 174.600 0.130 0.000 1.005 86 S CA 0.397 58.636 58.200 0.066 0.000 0.949 86 S CB -0.280 62.915 63.200 -0.009 0.000 0.774 86 S HN 0.786 nan 8.310 nan 0.000 0.510 87 D N 2.043 122.499 120.400 0.094 0.000 2.313 87 D HA 0.189 4.822 4.640 -0.012 0.000 0.239 87 D C 0.974 177.303 176.300 0.049 0.000 1.142 87 D CA -0.745 53.311 54.000 0.093 0.000 0.847 87 D CB 0.798 41.630 40.800 0.053 0.000 1.082 87 D HN 0.446 nan 8.370 nan 0.000 0.480 88 I N 0.938 121.521 120.570 0.021 0.000 3.646 88 I HA 0.003 4.166 4.170 -0.012 0.000 0.301 88 I C 1.128 177.061 176.117 -0.306 0.000 1.276 88 I CA -0.174 61.052 61.300 -0.124 0.000 1.254 88 I CB -0.207 37.673 38.000 -0.199 0.000 1.020 88 I HN 0.091 nan 8.210 nan 0.000 0.473 89 T N 1.818 116.174 114.554 -0.330 0.000 2.665 89 T HA -0.205 4.138 4.350 -0.012 0.000 0.268 89 T C 2.164 176.721 174.700 -0.238 0.000 1.035 89 T CA 2.013 63.873 62.100 -0.400 0.000 1.151 89 T CB -0.275 68.492 68.868 -0.169 0.000 0.862 89 T HN 0.647 nan 8.240 nan 0.000 0.438 90 A N 1.168 123.908 122.820 -0.135 0.000 1.902 90 A HA -0.085 4.228 4.320 -0.012 0.000 0.217 90 A C 2.642 180.169 177.584 -0.095 0.000 1.181 90 A CA 1.937 53.921 52.037 -0.087 0.000 0.623 90 A CB -0.879 18.095 19.000 -0.044 0.000 0.818 90 A HN 0.434 nan 8.150 nan 0.000 0.443 91 S N -0.565 115.073 115.700 -0.103 0.000 2.368 91 S HA -0.115 4.348 4.470 -0.012 0.000 0.225 91 S C 1.902 176.407 174.600 -0.158 0.000 1.030 91 S CA 1.397 59.546 58.200 -0.085 0.000 0.999 91 S CB -0.376 62.784 63.200 -0.067 0.000 0.844 91 S HN 0.348 nan 8.310 nan 0.000 0.459 92 V N 2.613 122.367 119.914 -0.267 0.000 2.307 92 V HA -0.200 3.912 4.120 -0.012 0.000 0.245 92 V C 1.834 177.735 176.094 -0.322 0.000 1.045 92 V CA 1.730 63.813 62.300 -0.361 0.000 1.024 92 V CB -0.936 30.603 31.823 -0.474 0.000 0.651 92 V HN 0.515 nan 8.190 nan 0.000 0.449 93 N N -0.878 117.676 118.700 -0.242 0.000 2.166 93 N HA -0.220 4.513 4.740 -0.012 0.000 0.186 93 N C 1.894 177.322 175.510 -0.136 0.000 1.019 93 N CA 1.508 54.448 53.050 -0.183 0.000 0.856 93 N CB -0.285 38.135 38.487 -0.113 0.000 0.993 93 N HN 0.510 nan 8.380 nan 0.000 0.426 94 c N 0.797 119.337 118.600 -0.101 0.000 2.466 94 c HA 0.156 4.719 4.570 -0.012 0.000 0.278 94 c C 2.891 176.902 174.090 -0.131 0.000 1.288 94 c CA 0.742 57.033 56.329 -0.064 0.000 1.722 94 c CB -1.110 41.399 42.510 -0.002 0.000 2.017 94 c HN 0.471 nan 8.230 nan 0.000 0.488 95 A N 0.304 123.071 122.820 -0.089 0.000 1.933 95 A HA -0.189 4.124 4.320 -0.012 0.000 0.218 95 A C 2.196 179.778 177.584 -0.003 0.000 1.175 95 A CA 1.791 53.867 52.037 0.065 0.000 0.628 95 A CB -0.578 18.437 19.000 0.024 0.000 0.814 95 A HN 0.760 nan 8.150 nan 0.000 0.444 96 K N -0.168 120.098 120.400 -0.223 0.000 2.097 96 K HA -0.138 4.175 4.320 -0.012 0.000 0.206 96 K C 1.998 178.606 176.600 0.013 0.000 1.049 96 K CA 1.621 57.743 56.287 -0.275 0.000 0.933 96 K CB -0.139 32.013 32.500 -0.580 0.000 0.717 96 K HN 0.481 nan 8.250 nan 0.000 0.442 97 K N 0.563 120.936 120.400 -0.045 0.000 2.062 97 K HA -0.045 4.268 4.320 -0.012 0.000 0.205 97 K C 2.117 178.648 176.600 -0.115 0.000 1.051 97 K CA 1.057 57.344 56.287 0.001 0.000 0.941 97 K CB -0.093 32.440 32.500 0.055 0.000 0.719 97 K HN 0.099 nan 8.250 nan 0.000 0.440 98 I N 0.691 121.011 120.570 -0.416 0.000 2.142 98 I HA -0.247 3.916 4.170 -0.012 0.000 0.240 98 I C 2.367 178.339 176.117 -0.242 0.000 1.078 98 I CA 0.946 61.812 61.300 -0.723 0.000 1.343 98 I CB -0.333 37.002 38.000 -1.108 0.000 1.046 98 I HN -0.037 nan 8.210 nan 0.000 0.405 99 V N 0.118 120.063 119.914 0.052 0.000 2.867 99 V HA -0.211 3.902 4.120 -0.012 0.000 0.260 99 V C 2.194 178.385 176.094 0.162 0.000 1.099 99 V CA 2.090 64.501 62.300 0.186 0.000 1.122 99 V CB -0.131 31.956 31.823 0.440 0.000 0.708 99 V HN 0.380 nan 8.190 nan 0.000 0.490 100 S N -0.757 115.037 115.700 0.157 0.000 2.528 100 S HA -0.045 4.418 4.470 -0.012 0.000 0.219 100 S C 1.388 176.042 174.600 0.090 0.000 0.985 100 S CA 0.677 58.959 58.200 0.137 0.000 0.914 100 S CB -0.147 63.150 63.200 0.162 0.000 0.776 100 S HN 0.716 nan 8.310 nan 0.000 0.526 101 D N 0.883 121.325 120.400 0.070 0.000 2.403 101 D HA 0.069 4.702 4.640 -0.012 0.000 0.227 101 D C 1.434 177.759 176.300 0.042 0.000 0.995 101 D CA 1.119 55.166 54.000 0.078 0.000 0.928 101 D CB -0.216 40.659 40.800 0.125 0.000 0.887 101 D HN 0.464 nan 8.370 nan 0.000 0.529 102 G N -0.232 108.592 108.800 0.039 0.000 2.391 102 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.204 102 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.204 102 G C 0.985 175.902 174.900 0.030 0.000 1.012 102 G CA 0.050 45.167 45.100 0.029 0.000 0.651 102 G HN 0.306 nan 8.290 nan 0.000 0.494 103 N N 1.488 120.196 118.700 0.014 0.000 2.230 103 N HA 0.461 5.194 4.740 -0.012 0.000 0.202 103 N C 1.451 176.985 175.510 0.039 0.000 1.119 103 N CA 1.575 54.639 53.050 0.023 0.000 0.851 103 N CB 0.707 39.191 38.487 -0.005 0.000 0.990 103 N HN 1.317 nan 8.380 nan 0.000 0.497 104 G N 1.491 110.319 108.800 0.045 0.000 2.582 104 G HA2 -0.383 3.570 3.960 -0.012 0.000 0.288 104 G HA3 -0.383 3.570 3.960 -0.012 0.000 0.288 104 G C 0.796 175.577 174.900 -0.199 0.000 1.247 104 G CA 0.380 45.499 45.100 0.032 0.000 0.972 104 G HN 0.235 nan 8.290 nan 0.000 0.557 105 M N 1.564 120.769 119.600 -0.658 0.000 2.659 105 M HA 0.041 4.514 4.480 -0.012 0.000 0.243 105 M C 1.915 178.117 176.300 -0.164 0.000 1.111 105 M CA 0.435 55.220 55.300 -0.857 0.000 1.070 105 M CB -0.319 30.793 32.600 -2.479 0.000 1.525 105 M HN 0.455 nan 8.290 nan 0.000 0.517 106 N N 0.964 119.718 118.700 0.090 0.000 2.573 106 N HA -0.054 4.679 4.740 -0.012 0.000 0.187 106 N C 1.571 177.156 175.510 0.126 0.000 1.107 106 N CA 0.875 54.103 53.050 0.295 0.000 0.918 106 N CB 0.020 38.646 38.487 0.231 0.000 0.966 106 N HN 0.352 nan 8.380 nan 0.000 0.448 107 A N 0.150 122.943 122.820 -0.045 0.000 2.015 107 A HA -0.093 4.220 4.320 -0.012 0.000 0.219 107 A C 0.683 178.088 177.584 -0.298 0.000 1.163 107 A CA 0.489 52.350 52.037 -0.292 0.000 0.646 107 A CB -0.172 18.415 19.000 -0.687 0.000 0.806 107 A HN 0.281 nan 8.150 nan 0.000 0.448 108 W N -0.027 121.273 121.300 0.001 0.000 2.311 108 W HA 0.350 5.003 4.660 -0.011 0.000 0.317 108 W C 1.081 177.675 176.519 0.124 0.000 1.065 108 W CA -0.790 56.585 57.345 0.049 0.000 1.364 108 W CB 1.072 30.536 29.460 0.007 0.000 1.233 108 W HN 0.047 nan 8.180 nan 0.000 0.409 109 V N 4.801 124.857 119.914 0.237 0.000 2.380 109 V HA -0.325 3.788 4.120 -0.012 0.000 0.251 109 V C 2.014 178.197 176.094 0.149 0.000 1.063 109 V CA 3.032 65.429 62.300 0.161 0.000 1.055 109 V CB -0.308 31.574 31.823 0.099 0.000 0.657 109 V HN 0.597 nan 8.190 nan 0.000 0.455 110 A N -1.453 121.478 122.820 0.185 0.000 1.969 110 A HA -0.222 4.091 4.320 -0.012 0.000 0.218 110 A C 1.896 179.553 177.584 0.122 0.000 1.169 110 A CA 1.639 53.750 52.037 0.123 0.000 0.635 110 A CB -0.922 18.175 19.000 0.162 0.000 0.810 110 A HN 0.861 nan 8.150 nan 0.000 0.445 111 W N 0.660 121.993 121.300 0.055 0.000 2.378 111 W HA -0.142 4.510 4.660 -0.013 0.000 0.313 111 W C 2.388 178.909 176.519 0.003 0.000 1.197 111 W CA 1.939 59.281 57.345 -0.004 0.000 1.304 111 W CB -0.277 29.146 29.460 -0.062 0.000 1.148 111 W HN 0.261 nan 8.180 nan 0.000 0.494 112 R N 0.206 120.721 120.500 0.026 0.000 2.091 112 R HA -0.204 4.129 4.340 -0.012 0.000 0.238 112 R C 1.727 177.881 176.300 -0.244 0.000 1.136 112 R CA 1.963 57.958 56.100 -0.176 0.000 0.959 112 R CB -0.623 29.729 30.300 0.088 0.000 0.856 112 R HN 0.202 nan 8.270 nan 0.000 0.437 113 N N -0.072 118.542 118.700 -0.144 0.000 2.416 113 N HA -0.035 4.698 4.740 -0.012 0.000 0.177 113 N C 0.971 176.353 175.510 -0.212 0.000 1.036 113 N CA 0.935 53.894 53.050 -0.151 0.000 0.901 113 N CB 0.240 38.669 38.487 -0.096 0.000 0.976 113 N HN 0.301 nan 8.380 nan 0.000 0.444 114 R N -1.735 118.611 120.500 -0.255 0.000 2.517 114 R HA 0.332 4.665 4.340 -0.012 0.000 0.265 114 R C 0.968 177.153 176.300 -0.192 0.000 0.921 114 R CA 0.012 55.925 56.100 -0.311 0.000 1.054 114 R CB 0.456 30.383 30.300 -0.622 0.000 1.340 114 R HN 0.107 nan 8.270 nan 0.000 0.551 115 c N 0.613 119.048 118.600 -0.275 0.000 2.478 115 c HA 0.196 4.759 4.570 -0.012 0.000 0.397 115 c C 1.025 174.834 174.090 -0.467 0.000 1.360 115 c CA -0.438 55.735 56.329 -0.260 0.000 2.191 115 c CB 0.069 42.419 42.510 -0.267 0.000 2.654 115 c HN 0.260 nan 8.230 nan 0.000 0.548 116 K N 1.262 121.095 120.400 -0.945 0.000 2.504 116 K HA 0.266 4.579 4.320 -0.012 0.000 0.278 116 K C 1.174 177.566 176.600 -0.347 0.000 1.025 116 K CA 1.248 57.011 56.287 -0.873 0.000 1.093 116 K CB -0.201 31.682 32.500 -1.028 0.000 0.873 116 K HN 0.658 nan 8.250 nan 0.000 0.483 117 G N 2.513 111.206 108.800 -0.179 0.000 2.184 117 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.264 117 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.264 117 G C 0.206 175.082 174.900 -0.040 0.000 0.975 117 G CA 0.832 45.885 45.100 -0.078 0.000 0.642 117 G HN 0.819 nan 8.290 nan 0.000 0.536 118 T N -2.661 111.877 114.554 -0.026 0.000 2.923 118 T HA 0.547 4.890 4.350 -0.012 0.000 0.281 118 T C -0.042 174.701 174.700 0.071 0.000 0.995 118 T CA 0.187 62.303 62.100 0.026 0.000 0.985 118 T CB 1.957 70.860 68.868 0.058 0.000 1.114 118 T HN 0.054 nan 8.240 nan 0.000 0.548 119 D N 0.980 121.424 120.400 0.074 0.000 2.545 119 D HA 0.162 4.795 4.640 -0.012 0.000 0.227 119 D C 1.619 178.003 176.300 0.139 0.000 1.150 119 D CA -0.217 53.829 54.000 0.077 0.000 1.046 119 D CB -0.390 40.428 40.800 0.031 0.000 1.098 119 D HN 0.526 nan 8.370 nan 0.000 0.502 120 V N 1.047 121.089 119.914 0.213 0.000 2.867 120 V HA -0.268 3.845 4.120 -0.012 0.000 0.260 120 V C 1.693 177.980 176.094 0.322 0.000 1.099 120 V CA 1.268 63.791 62.300 0.371 0.000 1.122 120 V CB -0.810 31.206 31.823 0.322 0.000 0.708 120 V HN 0.280 nan 8.190 nan 0.000 0.490 121 Q N 1.685 121.593 119.800 0.179 0.000 2.291 121 Q HA 0.080 4.413 4.340 -0.012 0.000 0.206 121 Q C 2.354 178.405 176.000 0.085 0.000 0.976 121 Q CA 1.808 57.690 55.803 0.132 0.000 0.875 121 Q CB -0.780 28.007 28.738 0.082 0.000 0.927 121 Q HN 0.763 nan 8.270 nan 0.000 0.450 122 A N -0.341 122.484 122.820 0.010 0.000 2.019 122 A HA -0.158 4.154 4.320 -0.012 0.000 0.219 122 A C 1.341 178.806 177.584 -0.198 0.000 1.164 122 A CA 0.910 52.862 52.037 -0.141 0.000 0.644 122 A CB -0.868 17.970 19.000 -0.270 0.000 0.805 122 A HN 0.581 nan 8.150 nan 0.000 0.449 123 W N 0.025 121.366 121.300 0.067 0.000 2.525 123 W HA 0.070 4.721 4.660 -0.014 0.000 0.259 123 W C 1.575 178.129 176.519 0.058 0.000 1.253 123 W CA 0.908 58.298 57.345 0.074 0.000 1.262 123 W CB -0.110 29.405 29.460 0.093 0.000 1.122 123 W HN 0.512 nan 8.180 nan 0.000 0.607 124 I N -2.612 118.083 120.570 0.208 0.000 4.081 124 I HA 0.342 4.505 4.170 -0.012 0.000 0.333 124 I C 0.949 177.109 176.117 0.072 0.000 1.413 124 I CA -0.634 60.748 61.300 0.136 0.000 1.110 124 I CB -0.307 37.771 38.000 0.131 0.000 1.082 124 I HN -0.332 nan 8.210 nan 0.000 0.402 125 R N 2.127 122.653 120.500 0.043 0.000 2.570 125 R HA 0.322 4.655 4.340 -0.012 0.000 0.277 125 R C 1.308 177.613 176.300 0.009 0.000 1.039 125 R CA 1.510 57.617 56.100 0.012 0.000 1.065 125 R CB 0.400 30.688 30.300 -0.021 0.000 0.964 125 R HN 0.565 nan 8.270 nan 0.000 0.428 126 G N 2.492 111.297 108.800 0.009 0.000 2.205 126 G HA2 -0.305 3.648 3.960 -0.012 0.000 0.261 126 G HA3 -0.305 3.648 3.960 -0.012 0.000 0.261 126 G C 0.035 174.943 174.900 0.012 0.000 0.980 126 G CA 0.168 45.273 45.100 0.007 0.000 0.632 126 G HN 0.674 nan 8.290 nan 0.000 0.533 127 c N 0.500 119.112 118.600 0.020 0.000 2.466 127 c HA 0.658 5.221 4.570 -0.012 0.000 0.379 127 c C 1.164 175.263 174.090 0.015 0.000 1.251 127 c CA -0.653 55.687 56.329 0.019 0.000 2.263 127 c CB 1.014 43.539 42.510 0.026 0.000 2.511 127 c HN 0.545 nan 8.230 nan 0.000 0.573 128 R N 2.429 122.935 120.500 0.011 0.000 2.296 128 R HA 0.545 4.878 4.340 -0.012 0.000 0.327 128 R C -0.778 175.527 176.300 0.007 0.000 1.137 128 R CA -0.037 56.068 56.100 0.008 0.000 1.020 128 R CB -0.193 30.109 30.300 0.005 0.000 1.110 128 R HN 0.711 nan 8.270 nan 0.000 0.499 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.846 54.840 0.009 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502