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 2fo7_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEAWYNLGNA YYKQGDYDEA IEYYQKALEL DPRSAEAWYN LGNAYYKQGD DATA SEQUENCE YDEAIEYYQK ALELDPRSAE AWYNLGNAYY KQGDYDEAIE YYQKALELDP DATA SEQUENCE RSAEAWYNLG NAYYKQGDYD EAIEYYQKAL ELDPRS 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 0.000 177.744 177.584 0.266 0.000 1.274 1 A CA 0.000 52.185 52.037 0.247 0.000 0.836 1 A CB 0.000 19.077 19.000 0.128 0.000 0.831 2 E N 0.261 120.564 120.200 0.172 0.000 2.233 2 E HA -0.033 4.313 4.350 -0.007 0.000 0.199 2 E C 2.058 178.772 176.600 0.190 0.000 1.004 2 E CA 2.615 59.134 56.400 0.198 0.000 0.819 2 E CB -0.963 28.805 29.700 0.113 0.000 0.738 2 E HN 1.605 nan 8.360 nan 0.000 0.478 3 A N -0.786 122.094 122.820 0.101 0.000 1.874 3 A HA 0.131 4.446 4.320 -0.007 0.000 0.214 3 A C 2.180 179.717 177.584 -0.077 0.000 1.189 3 A CA 1.259 53.265 52.037 -0.051 0.000 0.615 3 A CB -0.640 18.254 19.000 -0.177 0.000 0.830 3 A HN 0.666 nan 8.150 nan 0.000 0.443 4 W N -1.599 119.737 121.300 0.061 0.000 2.381 4 W HA -0.122 4.538 4.660 -0.000 0.000 0.301 4 W C 2.146 178.747 176.519 0.137 0.000 1.205 4 W CA 1.280 58.663 57.345 0.064 0.000 1.285 4 W CB -0.577 28.950 29.460 0.112 0.000 1.133 4 W HN 0.527 nan 8.180 nan 0.000 0.521 5 Y N 1.917 122.399 120.300 0.303 0.000 2.165 5 Y HA -0.303 4.241 4.550 -0.009 0.000 0.286 5 Y C 2.042 178.087 175.900 0.242 0.000 1.155 5 Y CA 2.094 60.377 58.100 0.304 0.000 1.164 5 Y CB -0.829 37.748 38.460 0.196 0.000 0.978 5 Y HN -0.150 nan 8.280 nan 0.000 0.513 6 N N 0.095 118.836 118.700 0.068 0.000 2.188 6 N HA -0.137 4.598 4.740 -0.007 0.000 0.184 6 N C 1.769 177.210 175.510 -0.115 0.000 1.018 6 N CA 1.207 54.213 53.050 -0.073 0.000 0.858 6 N CB -0.656 37.819 38.487 -0.019 0.000 0.989 6 N HN 0.409 nan 8.380 nan 0.000 0.426 7 L N 0.685 121.835 121.223 -0.122 0.000 2.083 7 L HA 0.059 4.395 4.340 -0.007 0.000 0.209 7 L C 1.933 178.757 176.870 -0.076 0.000 1.083 7 L CA 1.547 56.266 54.840 -0.202 0.000 0.752 7 L CB -1.104 40.721 42.059 -0.389 0.000 0.899 7 L HN 0.149 nan 8.230 nan 0.000 0.433 8 G N -0.726 108.031 108.800 -0.072 0.000 2.421 8 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.216 8 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.216 8 G C 1.418 176.135 174.900 -0.305 0.000 1.171 8 G CA 0.953 45.839 45.100 -0.356 0.000 0.775 8 G HN 0.574 nan 8.290 nan 0.000 0.543 9 N N 0.945 119.556 118.700 -0.149 0.000 2.094 9 N HA -0.122 4.614 4.740 -0.007 0.000 0.191 9 N C 2.556 178.094 175.510 0.046 0.000 1.023 9 N CA 0.932 53.976 53.050 -0.009 0.000 0.857 9 N CB -0.181 38.233 38.487 -0.122 0.000 1.013 9 N HN 0.368 nan 8.380 nan 0.000 0.426 10 A N 0.658 123.449 122.820 -0.049 0.000 1.883 10 A HA -0.181 4.135 4.320 -0.007 0.000 0.217 10 A C 1.827 179.356 177.584 -0.092 0.000 1.186 10 A CA 1.252 53.225 52.037 -0.107 0.000 0.624 10 A CB -1.036 17.820 19.000 -0.239 0.000 0.822 10 A HN 0.383 nan 8.150 nan 0.000 0.444 11 Y N -2.447 117.824 120.300 -0.048 0.000 2.242 11 Y HA -0.235 4.312 4.550 -0.005 0.000 0.291 11 Y C 2.363 178.221 175.900 -0.070 0.000 1.137 11 Y CA 1.814 59.877 58.100 -0.062 0.000 1.181 11 Y CB -0.389 38.052 38.460 -0.031 0.000 0.989 11 Y HN 0.515 nan 8.280 nan 0.000 0.527 12 Y N 1.097 121.430 120.300 0.055 0.000 2.114 12 Y HA -0.267 4.278 4.550 -0.009 0.000 0.284 12 Y C 2.244 178.192 175.900 0.080 0.000 1.143 12 Y CA 1.602 59.764 58.100 0.103 0.000 1.135 12 Y CB -0.139 38.449 38.460 0.213 0.000 0.980 12 Y HN -0.172 nan 8.280 nan 0.000 0.499 13 K N 0.328 120.915 120.400 0.311 0.000 2.209 13 K HA -0.244 4.072 4.320 -0.007 0.000 0.204 13 K C 1.991 178.605 176.600 0.024 0.000 1.048 13 K CA 1.594 57.993 56.287 0.187 0.000 0.940 13 K CB -0.311 32.272 32.500 0.138 0.000 0.729 13 K HN 0.558 nan 8.250 nan 0.000 0.451 14 Q N -0.452 119.326 119.800 -0.038 0.000 2.389 14 Q HA -0.044 4.291 4.340 -0.007 0.000 0.204 14 Q C 0.444 176.352 176.000 -0.155 0.000 0.944 14 Q CA 0.953 56.707 55.803 -0.082 0.000 0.908 14 Q CB 0.383 29.070 28.738 -0.086 0.000 1.002 14 Q HN 0.423 nan 8.270 nan 0.000 0.493 15 G N 0.727 109.341 108.800 -0.311 0.000 2.138 15 G HA2 -0.134 3.821 3.960 -0.007 0.000 0.193 15 G HA3 -0.134 3.821 3.960 -0.007 0.000 0.193 15 G C -0.750 173.616 174.900 -0.890 0.000 0.998 15 G CA 0.047 44.779 45.100 -0.613 0.000 0.668 15 G HN 0.397 nan 8.290 nan 0.000 0.516 16 D N 0.499 120.519 120.400 -0.633 0.000 2.514 16 D HA 0.357 4.992 4.640 -0.007 0.000 0.267 16 D C 1.090 177.143 176.300 -0.411 0.000 1.165 16 D CA -0.519 53.219 54.000 -0.436 0.000 0.958 16 D CB 0.024 40.770 40.800 -0.091 0.000 0.992 16 D HN 0.445 nan 8.370 nan 0.000 0.506 17 Y N 0.867 121.083 120.300 -0.140 0.000 2.224 17 Y HA -0.243 4.302 4.550 -0.008 0.000 0.289 17 Y C 2.674 178.446 175.900 -0.213 0.000 1.146 17 Y CA 1.300 59.307 58.100 -0.155 0.000 1.182 17 Y CB -0.354 38.010 38.460 -0.161 0.000 0.983 17 Y HN 0.290 nan 8.280 nan 0.000 0.524 18 D N 0.721 121.053 120.400 -0.114 0.000 2.092 18 D HA -0.213 4.422 4.640 -0.007 0.000 0.193 18 D C 1.762 177.882 176.300 -0.300 0.000 0.994 18 D CA 1.853 55.739 54.000 -0.190 0.000 0.828 18 D CB -0.623 40.077 40.800 -0.167 0.000 0.963 18 D HN 0.494 nan 8.370 nan 0.000 0.450 19 E N -0.153 119.818 120.200 -0.380 0.000 2.106 19 E HA 0.193 4.539 4.350 -0.007 0.000 0.192 19 E C 2.461 178.778 176.600 -0.473 0.000 0.984 19 E CA 1.005 57.041 56.400 -0.607 0.000 0.806 19 E CB -0.208 28.861 29.700 -1.052 0.000 0.750 19 E HN 0.539 nan 8.360 nan 0.000 0.458 20 A N 0.743 123.407 122.820 -0.261 0.000 1.883 20 A HA -0.198 4.118 4.320 -0.007 0.000 0.217 20 A C 2.221 179.551 177.584 -0.423 0.000 1.186 20 A CA 1.263 53.136 52.037 -0.274 0.000 0.624 20 A CB -0.701 18.294 19.000 -0.009 0.000 0.822 20 A HN 0.194 nan 8.150 nan 0.000 0.444 21 I N -0.300 120.112 120.570 -0.263 0.000 2.099 21 I HA -0.296 3.869 4.170 -0.007 0.000 0.239 21 I C 3.115 179.075 176.117 -0.262 0.000 1.066 21 I CA 1.904 63.052 61.300 -0.253 0.000 1.324 21 I CB -0.735 37.006 38.000 -0.431 0.000 1.037 21 I HN 0.555 nan 8.210 nan 0.000 0.401 22 E N 0.470 120.435 120.200 -0.393 0.000 2.114 22 E HA -0.306 4.040 4.350 -0.007 0.000 0.199 22 E C 1.869 178.213 176.600 -0.426 0.000 1.008 22 E CA 2.134 58.250 56.400 -0.474 0.000 0.810 22 E CB -1.468 27.808 29.700 -0.708 0.000 0.739 22 E HN 0.709 nan 8.360 nan 0.000 0.456 23 Y N -1.623 118.607 120.300 -0.117 0.000 2.337 23 Y HA 0.043 4.587 4.550 -0.009 0.000 0.293 23 Y C 2.433 178.372 175.900 0.064 0.000 1.123 23 Y CA 0.872 58.987 58.100 0.025 0.000 1.201 23 Y CB -0.011 38.509 38.460 0.101 0.000 1.011 23 Y HN 0.328 nan 8.280 nan 0.000 0.545 24 Y N 0.159 120.522 120.300 0.104 0.000 2.242 24 Y HA -0.287 4.258 4.550 -0.008 0.000 0.291 24 Y C 2.491 178.325 175.900 -0.111 0.000 1.137 24 Y CA 0.731 58.850 58.100 0.031 0.000 1.181 24 Y CB -0.149 38.280 38.460 -0.052 0.000 0.989 24 Y HN 0.168 nan 8.280 nan 0.000 0.527 25 Q N 0.510 120.303 119.800 -0.012 0.000 2.050 25 Q HA -0.230 4.106 4.340 -0.007 0.000 0.202 25 Q C 2.690 178.591 176.000 -0.165 0.000 0.980 25 Q CA 2.167 57.889 55.803 -0.136 0.000 0.840 25 Q CB -0.262 28.392 28.738 -0.140 0.000 0.898 25 Q HN 0.493 nan 8.270 nan 0.000 0.424 26 K N 0.665 120.942 120.400 -0.205 0.000 2.063 26 K HA -0.075 4.240 4.320 -0.007 0.000 0.208 26 K C 1.997 178.407 176.600 -0.316 0.000 1.048 26 K CA 1.569 57.616 56.287 -0.400 0.000 0.928 26 K CB -1.192 30.830 32.500 -0.797 0.000 0.713 26 K HN 0.371 nan 8.250 nan 0.000 0.442 27 A N 0.357 123.127 122.820 -0.084 0.000 2.014 27 A HA 0.166 4.482 4.320 -0.007 0.000 0.218 27 A C 2.378 179.927 177.584 -0.058 0.000 1.163 27 A CA 1.240 53.309 52.037 0.053 0.000 0.652 27 A CB -0.183 18.988 19.000 0.284 0.000 0.808 27 A HN 0.427 nan 8.150 nan 0.000 0.449 28 L N -0.939 120.190 121.223 -0.158 0.000 2.240 28 L HA -0.069 4.267 4.340 -0.007 0.000 0.211 28 L C 3.110 179.892 176.870 -0.147 0.000 1.106 28 L CA 1.101 55.777 54.840 -0.273 0.000 0.793 28 L CB -0.571 41.153 42.059 -0.558 0.000 0.927 28 L HN 0.601 nan 8.230 nan 0.000 0.446 29 E N 0.889 121.012 120.200 -0.130 0.000 2.077 29 E HA -0.177 4.169 4.350 -0.007 0.000 0.193 29 E C 1.980 178.547 176.600 -0.055 0.000 0.989 29 E CA 1.467 57.816 56.400 -0.085 0.000 0.800 29 E CB -0.758 28.867 29.700 -0.125 0.000 0.746 29 E HN 0.545 nan 8.360 nan 0.000 0.452 30 L N -0.480 120.706 121.223 -0.061 0.000 2.240 30 L HA 0.142 4.478 4.340 -0.007 0.000 0.211 30 L C 0.864 177.736 176.870 0.004 0.000 1.106 30 L CA 0.809 55.641 54.840 -0.013 0.000 0.793 30 L CB 0.351 42.424 42.059 0.025 0.000 0.927 30 L HN 0.244 nan 8.230 nan 0.000 0.446 31 D N -0.420 119.972 120.400 -0.014 0.000 2.351 31 D HA 0.158 4.794 4.640 -0.007 0.000 0.235 31 D C -2.364 173.923 176.300 -0.022 0.000 1.331 31 D CA -1.112 52.884 54.000 -0.006 0.000 0.959 31 D CB 1.654 42.447 40.800 -0.012 0.000 1.432 31 D HN -0.140 nan 8.370 nan 0.000 0.544 32 P HA 0.206 nan 4.420 nan 0.000 0.253 32 P C 0.710 178.218 177.300 0.347 0.000 1.459 32 P CA 0.142 63.347 63.100 0.176 0.000 0.908 32 P CB -0.016 31.843 31.700 0.265 0.000 1.470 33 R N -0.937 119.672 120.500 0.183 0.000 2.468 33 R HA 0.574 4.910 4.340 -0.007 0.000 0.280 33 R C 1.136 177.524 176.300 0.148 0.000 0.963 33 R CA 0.568 56.773 56.100 0.175 0.000 1.083 33 R CB -1.153 29.201 30.300 0.089 0.000 1.200 33 R HN 0.377 nan 8.270 nan 0.000 0.541 34 S N 0.199 115.977 115.700 0.131 0.000 2.429 34 S HA 0.653 5.119 4.470 -0.007 0.000 0.302 34 S C 1.380 176.103 174.600 0.205 0.000 1.115 34 S CA -0.143 58.091 58.200 0.056 0.000 1.095 34 S CB 1.202 64.322 63.200 -0.133 0.000 0.987 34 S HN 0.723 nan 8.310 nan 0.000 0.474 35 A N 2.591 125.506 122.820 0.157 0.000 1.969 35 A HA 0.242 4.558 4.320 -0.007 0.000 0.218 35 A C 2.141 179.834 177.584 0.181 0.000 1.169 35 A CA 2.054 54.201 52.037 0.183 0.000 0.635 35 A CB -1.008 18.023 19.000 0.053 0.000 0.810 35 A HN 1.056 nan 8.150 nan 0.000 0.445 36 E N -0.157 120.091 120.200 0.079 0.000 2.051 36 E HA -0.004 4.341 4.350 -0.007 0.000 0.192 36 E C 2.329 178.993 176.600 0.108 0.000 0.991 36 E CA 2.017 58.477 56.400 0.101 0.000 0.799 36 E CB -1.214 28.499 29.700 0.022 0.000 0.748 36 E HN 0.994 nan 8.360 nan 0.000 0.449 37 A N -0.283 122.472 122.820 -0.109 0.000 1.908 37 A HA -0.067 4.249 4.320 -0.007 0.000 0.218 37 A C 2.225 179.694 177.584 -0.193 0.000 1.181 37 A CA 1.605 53.509 52.037 -0.221 0.000 0.627 37 A CB -0.893 17.841 19.000 -0.442 0.000 0.818 37 A HN 0.708 nan 8.150 nan 0.000 0.445 38 W N -1.717 119.578 121.300 -0.008 0.000 2.358 38 W HA -0.150 4.506 4.660 -0.006 0.000 0.303 38 W C 2.187 178.760 176.519 0.090 0.000 1.208 38 W CA 1.296 58.666 57.345 0.041 0.000 1.274 38 W CB -0.597 28.916 29.460 0.088 0.000 1.138 38 W HN 0.550 nan 8.180 nan 0.000 0.515 39 Y N 1.898 122.339 120.300 0.235 0.000 2.145 39 Y HA -0.289 4.257 4.550 -0.007 0.000 0.286 39 Y C 2.096 178.078 175.900 0.136 0.000 1.145 39 Y CA 2.095 60.339 58.100 0.240 0.000 1.148 39 Y CB -0.911 37.644 38.460 0.158 0.000 0.981 39 Y HN -0.156 nan 8.280 nan 0.000 0.507 40 N N 0.405 118.996 118.700 -0.182 0.000 2.244 40 N HA -0.147 4.589 4.740 -0.007 0.000 0.183 40 N C 1.843 177.077 175.510 -0.460 0.000 1.016 40 N CA 1.308 54.066 53.050 -0.486 0.000 0.866 40 N CB -0.622 37.500 38.487 -0.607 0.000 0.980 40 N HN 0.451 nan 8.380 nan 0.000 0.430 41 L N 0.815 121.786 121.223 -0.420 0.000 2.093 41 L HA 0.057 4.392 4.340 -0.007 0.000 0.208 41 L C 1.981 178.812 176.870 -0.065 0.000 1.085 41 L CA 1.589 56.294 54.840 -0.225 0.000 0.755 41 L CB -0.957 40.909 42.059 -0.322 0.000 0.904 41 L HN 0.115 nan 8.230 nan 0.000 0.435 42 G N -0.843 107.900 108.800 -0.095 0.000 2.402 42 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.216 42 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.216 42 G C 1.424 176.157 174.900 -0.278 0.000 1.162 42 G CA 0.664 45.592 45.100 -0.287 0.000 0.777 42 G HN 0.428 nan 8.290 nan 0.000 0.539 43 N N 1.387 120.000 118.700 -0.145 0.000 2.120 43 N HA -0.095 4.641 4.740 -0.007 0.000 0.188 43 N C 2.533 178.168 175.510 0.208 0.000 1.024 43 N CA 1.314 54.408 53.050 0.074 0.000 0.852 43 N CB -0.577 37.842 38.487 -0.112 0.000 1.003 43 N HN 0.296 nan 8.380 nan 0.000 0.424 44 A N 0.398 123.353 122.820 0.224 0.000 1.883 44 A HA -0.184 4.131 4.320 -0.007 0.000 0.217 44 A C 2.028 179.573 177.584 -0.065 0.000 1.186 44 A CA 1.275 53.445 52.037 0.223 0.000 0.624 44 A CB -1.096 18.060 19.000 0.260 0.000 0.822 44 A HN 0.374 nan 8.150 nan 0.000 0.444 45 Y N -2.390 117.905 120.300 -0.007 0.000 2.181 45 Y HA -0.236 4.309 4.550 -0.010 0.000 0.288 45 Y C 2.344 178.150 175.900 -0.157 0.000 1.146 45 Y CA 1.826 59.881 58.100 -0.075 0.000 1.164 45 Y CB -0.559 37.878 38.460 -0.038 0.000 0.982 45 Y HN 0.496 nan 8.280 nan 0.000 0.515 46 Y N 1.287 121.560 120.300 -0.044 0.000 2.030 46 Y HA -0.330 4.215 4.550 -0.008 0.000 0.274 46 Y C 2.366 178.141 175.900 -0.209 0.000 1.153 46 Y CA 1.829 59.880 58.100 -0.081 0.000 1.115 46 Y CB -0.278 38.274 38.460 0.154 0.000 0.969 46 Y HN -0.156 nan 8.280 nan 0.000 0.488 47 K N 0.282 120.638 120.400 -0.073 0.000 2.160 47 K HA -0.273 4.043 4.320 -0.007 0.000 0.206 47 K C 2.057 178.376 176.600 -0.468 0.000 1.047 47 K CA 1.806 57.832 56.287 -0.435 0.000 0.930 47 K CB -0.451 31.327 32.500 -1.203 0.000 0.720 47 K HN 0.579 nan 8.250 nan 0.000 0.450 48 Q N -0.502 119.075 119.800 -0.373 0.000 2.435 48 Q HA -0.071 4.265 4.340 -0.007 0.000 0.207 48 Q C 0.615 176.493 176.000 -0.205 0.000 0.956 48 Q CA 0.933 56.641 55.803 -0.158 0.000 0.917 48 Q CB 0.230 28.924 28.738 -0.073 0.000 0.997 48 Q HN 0.472 nan 8.270 nan 0.000 0.497 49 G N 0.698 109.245 108.800 -0.421 0.000 2.176 49 G HA2 -0.164 3.791 3.960 -0.007 0.000 0.232 49 G HA3 -0.164 3.791 3.960 -0.007 0.000 0.232 49 G C -0.600 173.854 174.900 -0.742 0.000 0.986 49 G CA 0.155 44.894 45.100 -0.602 0.000 0.643 49 G HN 0.438 nan 8.290 nan 0.000 0.522 50 D N 0.731 120.832 120.400 -0.499 0.000 2.524 50 D HA 0.427 5.063 4.640 -0.007 0.000 0.222 50 D C 0.973 177.073 176.300 -0.333 0.000 1.142 50 D CA -0.505 53.312 54.000 -0.304 0.000 0.973 50 D CB -0.107 40.663 40.800 -0.049 0.000 1.025 50 D HN 0.431 nan 8.370 nan 0.000 0.519 51 Y N 0.227 120.480 120.300 -0.079 0.000 2.403 51 Y HA -0.147 4.399 4.550 -0.005 0.000 0.291 51 Y C 1.946 177.766 175.900 -0.135 0.000 1.143 51 Y CA 0.446 58.500 58.100 -0.077 0.000 1.257 51 Y CB 0.126 38.521 38.460 -0.109 0.000 0.984 51 Y HN 0.144 nan 8.280 nan 0.000 0.550 52 D N 0.513 120.881 120.400 -0.052 0.000 2.075 52 D HA -0.132 4.504 4.640 -0.007 0.000 0.196 52 D C 1.835 178.005 176.300 -0.218 0.000 0.985 52 D CA 1.444 55.367 54.000 -0.129 0.000 0.834 52 D CB -0.218 40.513 40.800 -0.115 0.000 0.987 52 D HN 0.325 nan 8.370 nan 0.000 0.452 53 E N 0.850 120.875 120.200 -0.292 0.000 2.204 53 E HA -0.079 4.267 4.350 -0.007 0.000 0.195 53 E C 1.887 178.238 176.600 -0.413 0.000 0.990 53 E CA 0.950 57.056 56.400 -0.489 0.000 0.821 53 E CB -0.237 28.964 29.700 -0.833 0.000 0.750 53 E HN 0.239 nan 8.360 nan 0.000 0.477 54 A N 0.716 123.402 122.820 -0.224 0.000 1.877 54 A HA -0.163 4.152 4.320 -0.007 0.000 0.216 54 A C 2.221 179.641 177.584 -0.274 0.000 1.186 54 A CA 1.243 53.176 52.037 -0.173 0.000 0.620 54 A CB -0.627 18.372 19.000 -0.002 0.000 0.822 54 A HN 0.210 nan 8.150 nan 0.000 0.443 55 I N -0.149 120.343 120.570 -0.132 0.000 2.286 55 I HA -0.234 3.932 4.170 -0.007 0.000 0.248 55 I C 2.383 178.405 176.117 -0.159 0.000 1.115 55 I CA 1.167 62.428 61.300 -0.065 0.000 1.392 55 I CB -0.379 37.518 38.000 -0.171 0.000 1.065 55 I HN 0.312 nan 8.210 nan 0.000 0.418 56 E N 0.513 120.512 120.200 -0.336 0.000 2.058 56 E HA -0.234 4.112 4.350 -0.007 0.000 0.194 56 E C 2.122 178.427 176.600 -0.491 0.000 0.997 56 E CA 1.828 57.936 56.400 -0.487 0.000 0.801 56 E CB -0.456 28.785 29.700 -0.766 0.000 0.746 56 E HN 0.629 nan 8.360 nan 0.000 0.450 57 Y N -0.919 119.326 120.300 -0.093 0.000 2.337 57 Y HA -0.060 4.485 4.550 -0.008 0.000 0.293 57 Y C 2.249 178.185 175.900 0.060 0.000 1.123 57 Y CA 0.537 58.657 58.100 0.033 0.000 1.201 57 Y CB -0.414 38.111 38.460 0.107 0.000 1.011 57 Y HN 0.101 nan 8.280 nan 0.000 0.545 58 Y N 0.286 120.658 120.300 0.120 0.000 2.352 58 Y HA -0.261 4.286 4.550 -0.005 0.000 0.292 58 Y C 2.349 178.176 175.900 -0.121 0.000 1.136 58 Y CA 0.664 58.791 58.100 0.045 0.000 1.227 58 Y CB -0.090 38.374 38.460 0.008 0.000 0.991 58 Y HN 0.211 nan 8.280 nan 0.000 0.545 59 Q N 0.389 120.178 119.800 -0.019 0.000 2.083 59 Q HA -0.177 4.159 4.340 -0.007 0.000 0.198 59 Q C 2.683 178.553 176.000 -0.216 0.000 0.969 59 Q CA 1.744 57.451 55.803 -0.160 0.000 0.838 59 Q CB -0.208 28.438 28.738 -0.154 0.000 0.900 59 Q HN 0.497 nan 8.270 nan 0.000 0.436 60 K N 0.853 121.095 120.400 -0.263 0.000 2.057 60 K HA -0.016 4.300 4.320 -0.007 0.000 0.207 60 K C 2.035 178.402 176.600 -0.388 0.000 1.049 60 K CA 1.401 57.400 56.287 -0.481 0.000 0.931 60 K CB -1.119 30.805 32.500 -0.958 0.000 0.714 60 K HN 0.333 nan 8.250 nan 0.000 0.440 61 A N 0.841 123.571 122.820 -0.150 0.000 1.933 61 A HA 0.053 4.369 4.320 -0.007 0.000 0.218 61 A C 2.443 179.947 177.584 -0.133 0.000 1.175 61 A CA 1.420 53.449 52.037 -0.014 0.000 0.628 61 A CB -0.314 18.807 19.000 0.202 0.000 0.814 61 A HN 0.436 nan 8.150 nan 0.000 0.444 62 L N -0.771 120.308 121.223 -0.240 0.000 2.131 62 L HA -0.215 4.121 4.340 -0.007 0.000 0.210 62 L C 2.541 179.267 176.870 -0.240 0.000 1.092 62 L CA 1.531 56.137 54.840 -0.390 0.000 0.759 62 L CB -0.546 41.085 42.059 -0.713 0.000 0.903 62 L HN 0.491 nan 8.230 nan 0.000 0.435 63 E N 0.258 120.340 120.200 -0.197 0.000 2.031 63 E HA -0.211 4.135 4.350 -0.007 0.000 0.193 63 E C 2.283 178.826 176.600 -0.096 0.000 0.994 63 E CA 1.143 57.464 56.400 -0.131 0.000 0.800 63 E CB -0.154 29.452 29.700 -0.157 0.000 0.752 63 E HN 0.422 nan 8.360 nan 0.000 0.447 64 L N 0.299 121.457 121.223 -0.108 0.000 2.131 64 L HA -0.096 4.239 4.340 -0.007 0.000 0.210 64 L C 0.849 177.696 176.870 -0.039 0.000 1.092 64 L CA 0.627 55.433 54.840 -0.057 0.000 0.759 64 L CB 0.048 42.089 42.059 -0.029 0.000 0.903 64 L HN 0.078 nan 8.230 nan 0.000 0.435 65 D N -1.456 118.906 120.400 -0.063 0.000 2.586 65 D HA 0.183 4.819 4.640 -0.007 0.000 0.254 65 D C -2.076 174.186 176.300 -0.064 0.000 1.248 65 D CA -1.703 52.267 54.000 -0.049 0.000 0.843 65 D CB 1.027 41.795 40.800 -0.054 0.000 1.332 65 D HN -0.184 nan 8.370 nan 0.000 0.523 66 P HA -0.030 nan 4.420 nan 0.000 0.228 66 P C 1.040 178.522 177.300 0.304 0.000 1.151 66 P CA 0.906 64.080 63.100 0.122 0.000 0.770 66 P CB 0.233 32.029 31.700 0.161 0.000 0.786 67 R N -0.438 120.160 120.500 0.162 0.000 2.393 67 R HA 0.257 4.593 4.340 -0.007 0.000 0.244 67 R C 1.010 177.396 176.300 0.144 0.000 0.920 67 R CA 0.230 56.437 56.100 0.179 0.000 1.076 67 R CB -1.261 29.094 30.300 0.093 0.000 1.119 67 R HN 0.211 nan 8.270 nan 0.000 0.524 68 S N 0.502 116.245 115.700 0.071 0.000 2.405 68 S HA 0.462 4.928 4.470 -0.007 0.000 0.291 68 S C 1.564 176.214 174.600 0.084 0.000 1.137 68 S CA 0.060 58.250 58.200 -0.017 0.000 1.061 68 S CB 0.803 63.905 63.200 -0.163 0.000 1.001 68 S HN 0.620 nan 8.310 nan 0.000 0.507 69 A N 5.252 128.142 122.820 0.116 0.000 1.865 69 A HA -0.074 4.241 4.320 -0.007 0.000 0.217 69 A C 1.877 179.545 177.584 0.139 0.000 1.191 69 A CA 1.942 54.086 52.037 0.178 0.000 0.623 69 A CB -1.045 17.993 19.000 0.063 0.000 0.826 69 A HN 0.829 nan 8.150 nan 0.000 0.444 70 E N 0.190 120.389 120.200 -0.000 0.000 2.108 70 E HA -0.223 4.123 4.350 -0.007 0.000 0.203 70 E C 2.140 178.752 176.600 0.020 0.000 1.022 70 E CA 1.855 58.252 56.400 -0.005 0.000 0.823 70 E CB -0.561 29.013 29.700 -0.211 0.000 0.744 70 E HN 0.625 nan 8.360 nan 0.000 0.456 71 A N -0.482 122.238 122.820 -0.166 0.000 1.969 71 A HA -0.129 4.187 4.320 -0.007 0.000 0.218 71 A C 1.932 179.403 177.584 -0.188 0.000 1.169 71 A CA 1.164 53.085 52.037 -0.193 0.000 0.635 71 A CB -0.894 17.940 19.000 -0.278 0.000 0.810 71 A HN 0.418 nan 8.150 nan 0.000 0.445 72 W N -1.972 119.309 121.300 -0.032 0.000 2.409 72 W HA -0.086 4.571 4.660 -0.005 0.000 0.299 72 W C 2.152 178.709 176.519 0.063 0.000 1.203 72 W CA 0.987 58.330 57.345 -0.004 0.000 1.298 72 W CB -0.350 29.137 29.460 0.045 0.000 1.127 72 W HN 0.527 nan 8.180 nan 0.000 0.528 73 Y N 1.601 122.042 120.300 0.235 0.000 2.200 73 Y HA -0.204 4.341 4.550 -0.007 0.000 0.290 73 Y C 1.957 177.936 175.900 0.133 0.000 1.137 73 Y CA 1.989 60.228 58.100 0.233 0.000 1.163 73 Y CB -0.745 37.803 38.460 0.146 0.000 0.988 73 Y HN -0.194 nan 8.280 nan 0.000 0.518 74 N N 0.171 118.843 118.700 -0.046 0.000 2.309 74 N HA -0.125 4.611 4.740 -0.007 0.000 0.182 74 N C 1.604 176.847 175.510 -0.446 0.000 1.018 74 N CA 1.114 53.930 53.050 -0.391 0.000 0.876 74 N CB -0.409 37.733 38.487 -0.575 0.000 0.972 74 N HN 0.408 nan 8.380 nan 0.000 0.434 75 L N 0.139 121.178 121.223 -0.308 0.000 2.109 75 L HA 0.143 4.479 4.340 -0.007 0.000 0.207 75 L C 1.954 178.891 176.870 0.112 0.000 1.086 75 L CA 1.451 56.233 54.840 -0.096 0.000 0.760 75 L CB -1.041 40.910 42.059 -0.181 0.000 0.910 75 L HN 0.142 nan 8.230 nan 0.000 0.437 76 G N -0.644 108.162 108.800 0.011 0.000 2.421 76 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.216 76 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.216 76 G C 1.432 176.216 174.900 -0.194 0.000 1.171 76 G CA 0.756 45.726 45.100 -0.216 0.000 0.775 76 G HN 0.432 nan 8.290 nan 0.000 0.543 77 N N 1.434 120.062 118.700 -0.120 0.000 2.094 77 N HA -0.147 4.589 4.740 -0.007 0.000 0.191 77 N C 2.487 178.166 175.510 0.281 0.000 1.023 77 N CA 1.448 54.554 53.050 0.092 0.000 0.857 77 N CB -0.635 37.811 38.487 -0.068 0.000 1.013 77 N HN 0.325 nan 8.380 nan 0.000 0.426 78 A N 0.333 123.336 122.820 0.305 0.000 1.883 78 A HA -0.183 4.132 4.320 -0.007 0.000 0.217 78 A C 2.041 179.636 177.584 0.018 0.000 1.186 78 A CA 1.292 53.544 52.037 0.358 0.000 0.624 78 A CB -1.032 18.183 19.000 0.357 0.000 0.822 78 A HN 0.346 nan 8.150 nan 0.000 0.444 79 Y N -2.236 118.090 120.300 0.043 0.000 2.133 79 Y HA -0.223 4.323 4.550 -0.006 0.000 0.287 79 Y C 2.370 178.183 175.900 -0.145 0.000 1.134 79 Y CA 1.948 60.022 58.100 -0.043 0.000 1.133 79 Y CB -0.821 37.644 38.460 0.009 0.000 0.987 79 Y HN 0.477 nan 8.280 nan 0.000 0.502 80 Y N 1.413 121.686 120.300 -0.044 0.000 2.069 80 Y HA -0.397 4.149 4.550 -0.008 0.000 0.278 80 Y C 2.475 178.254 175.900 -0.202 0.000 1.175 80 Y CA 3.018 61.068 58.100 -0.084 0.000 1.134 80 Y CB -0.684 37.853 38.460 0.128 0.000 0.965 80 Y HN 0.064 nan 8.280 nan 0.000 0.498 81 K N -0.160 120.202 120.400 -0.064 0.000 2.519 81 K HA 0.047 4.363 4.320 -0.007 0.000 0.196 81 K C 1.698 177.955 176.600 -0.572 0.000 1.041 81 K CA 1.723 57.794 56.287 -0.360 0.000 0.954 81 K CB -1.489 30.642 32.500 -0.614 0.000 0.774 81 K HN 0.725 nan 8.250 nan 0.000 0.480 82 Q N -1.445 118.074 119.800 -0.469 0.000 2.217 82 Q HA 0.494 4.830 4.340 -0.007 0.000 0.217 82 Q C 1.786 177.582 176.000 -0.339 0.000 0.844 82 Q CA 1.114 56.702 55.803 -0.357 0.000 0.957 82 Q CB -0.085 28.500 28.738 -0.255 0.000 1.127 82 Q HN 1.508 nan 8.270 nan 0.000 0.503 83 G N -1.540 106.927 108.800 -0.553 0.000 2.194 83 G HA2 -0.100 3.856 3.960 -0.007 0.000 0.236 83 G HA3 -0.100 3.856 3.960 -0.007 0.000 0.236 83 G C 0.495 174.979 174.900 -0.693 0.000 0.987 83 G CA 0.706 45.360 45.100 -0.743 0.000 0.635 83 G HN 1.401 nan 8.290 nan 0.000 0.520 84 D N 0.263 120.436 120.400 -0.377 0.000 2.608 84 D HA 0.593 5.229 4.640 -0.007 0.000 0.224 84 D C 0.999 177.197 176.300 -0.170 0.000 1.123 84 D CA 0.171 54.077 54.000 -0.156 0.000 1.030 84 D CB -0.932 39.942 40.800 0.123 0.000 1.093 84 D HN 0.565 nan 8.370 nan 0.000 0.497 85 Y N -0.214 120.042 120.300 -0.074 0.000 2.421 85 Y HA -0.006 4.540 4.550 -0.006 0.000 0.292 85 Y C 2.875 178.689 175.900 -0.144 0.000 1.136 85 Y CA 1.340 59.393 58.100 -0.079 0.000 1.255 85 Y CB 0.090 38.496 38.460 -0.090 0.000 0.991 85 Y HN 0.522 nan 8.280 nan 0.000 0.552 86 D N 0.404 120.791 120.400 -0.022 0.000 2.110 86 D HA -0.110 4.525 4.640 -0.007 0.000 0.202 86 D C 2.063 178.220 176.300 -0.239 0.000 0.975 86 D CA 1.460 55.388 54.000 -0.119 0.000 0.839 86 D CB -0.815 39.930 40.800 -0.092 0.000 0.996 86 D HN 0.474 nan 8.370 nan 0.000 0.464 87 E N 0.020 120.041 120.200 -0.298 0.000 2.150 87 E HA 0.268 4.614 4.350 -0.007 0.000 0.193 87 E C 2.383 178.601 176.600 -0.637 0.000 0.985 87 E CA 1.546 57.599 56.400 -0.579 0.000 0.814 87 E CB -0.791 28.503 29.700 -0.677 0.000 0.752 87 E HN 0.827 nan 8.360 nan 0.000 0.466 88 A N 0.243 122.859 122.820 -0.340 0.000 1.929 88 A HA 0.128 4.443 4.320 -0.007 0.000 0.216 88 A C 2.444 179.755 177.584 -0.454 0.000 1.176 88 A CA 1.195 53.025 52.037 -0.345 0.000 0.628 88 A CB -0.251 18.608 19.000 -0.235 0.000 0.816 88 A HN 0.487 nan 8.150 nan 0.000 0.444 89 I N -0.197 120.227 120.570 -0.243 0.000 2.226 89 I HA -0.253 3.913 4.170 -0.007 0.000 0.245 89 I C 3.106 179.120 176.117 -0.171 0.000 1.100 89 I CA 1.590 62.807 61.300 -0.137 0.000 1.374 89 I CB -0.491 37.343 38.000 -0.276 0.000 1.057 89 I HN 0.563 nan 8.210 nan 0.000 0.413 90 E N 0.648 120.656 120.200 -0.320 0.000 2.023 90 E HA -0.302 4.043 4.350 -0.007 0.000 0.196 90 E C 1.904 178.314 176.600 -0.316 0.000 1.003 90 E CA 1.925 58.097 56.400 -0.379 0.000 0.809 90 E CB -1.557 27.784 29.700 -0.598 0.000 0.755 90 E HN 0.655 nan 8.360 nan 0.000 0.449 91 Y N -1.043 119.138 120.300 -0.198 0.000 2.256 91 Y HA -0.160 4.386 4.550 -0.006 0.000 0.288 91 Y C 2.529 178.417 175.900 -0.020 0.000 1.155 91 Y CA 1.287 59.323 58.100 -0.106 0.000 1.203 91 Y CB -0.272 38.170 38.460 -0.029 0.000 0.980 91 Y HN 0.356 nan 8.280 nan 0.000 0.530 92 Y N 0.127 120.457 120.300 0.050 0.000 2.200 92 Y HA -0.295 4.250 4.550 -0.007 0.000 0.290 92 Y C 2.516 178.338 175.900 -0.130 0.000 1.137 92 Y CA 0.745 58.841 58.100 -0.007 0.000 1.163 92 Y CB -0.160 38.264 38.460 -0.059 0.000 0.988 92 Y HN 0.194 nan 8.280 nan 0.000 0.518 93 Q N 0.081 119.871 119.800 -0.018 0.000 2.084 93 Q HA -0.233 4.102 4.340 -0.007 0.000 0.202 93 Q C 2.097 177.976 176.000 -0.202 0.000 0.978 93 Q CA 1.461 57.169 55.803 -0.159 0.000 0.844 93 Q CB -0.147 28.502 28.738 -0.148 0.000 0.898 93 Q HN 0.140 nan 8.270 nan 0.000 0.426 94 K N 1.150 121.408 120.400 -0.236 0.000 2.063 94 K HA -0.125 4.191 4.320 -0.007 0.000 0.208 94 K C 1.804 178.204 176.600 -0.335 0.000 1.048 94 K CA 1.506 57.540 56.287 -0.422 0.000 0.928 94 K CB -0.490 31.515 32.500 -0.825 0.000 0.713 94 K HN 0.187 nan 8.250 nan 0.000 0.442 95 A N 0.298 123.044 122.820 -0.123 0.000 1.972 95 A HA -0.070 4.245 4.320 -0.007 0.000 0.219 95 A C 2.163 179.692 177.584 -0.093 0.000 1.169 95 A CA 1.393 53.441 52.037 0.018 0.000 0.635 95 A CB -0.524 18.611 19.000 0.224 0.000 0.810 95 A HN 0.329 nan 8.150 nan 0.000 0.446 96 L N -1.251 119.851 121.223 -0.201 0.000 2.179 96 L HA -0.093 4.243 4.340 -0.007 0.000 0.208 96 L C 2.523 179.262 176.870 -0.218 0.000 1.096 96 L CA 1.281 55.928 54.840 -0.322 0.000 0.779 96 L CB -0.323 41.357 42.059 -0.632 0.000 0.922 96 L HN 0.552 nan 8.230 nan 0.000 0.443 97 E N 0.598 120.686 120.200 -0.186 0.000 2.110 97 E HA -0.214 4.132 4.350 -0.007 0.000 0.193 97 E C 2.271 178.821 176.600 -0.084 0.000 0.988 97 E CA 1.020 57.345 56.400 -0.125 0.000 0.804 97 E CB 0.096 29.710 29.700 -0.142 0.000 0.745 97 E HN 0.457 nan 8.360 nan 0.000 0.458 98 L N 0.078 121.249 121.223 -0.085 0.000 2.044 98 L HA -0.035 4.300 4.340 -0.007 0.000 0.205 98 L C 1.365 178.222 176.870 -0.021 0.000 1.075 98 L CA 1.335 56.157 54.840 -0.030 0.000 0.747 98 L CB -0.264 41.806 42.059 0.018 0.000 0.903 98 L HN 0.152 nan 8.230 nan 0.000 0.435 99 D N 0.024 120.398 120.400 -0.043 0.000 2.441 99 D HA 0.261 4.897 4.640 -0.007 0.000 0.287 99 D C -2.059 174.215 176.300 -0.044 0.000 1.198 99 D CA -1.145 52.835 54.000 -0.032 0.000 0.894 99 D CB 0.164 40.941 40.800 -0.039 0.000 1.070 99 D HN 0.091 nan 8.370 nan 0.000 0.499 100 P HA 0.075 nan 4.420 nan 0.000 0.251 100 P C 0.899 178.382 177.300 0.304 0.000 1.251 100 P CA 0.621 63.776 63.100 0.093 0.000 0.763 100 P CB -0.055 31.723 31.700 0.129 0.000 1.067 101 R N -0.732 119.882 120.500 0.189 0.000 2.629 101 R HA 0.300 4.636 4.340 -0.007 0.000 0.408 101 R C 0.615 177.012 176.300 0.163 0.000 1.057 101 R CA -0.171 56.051 56.100 0.203 0.000 1.119 101 R CB -0.891 29.476 30.300 0.111 0.000 1.403 101 R HN 0.174 nan 8.270 nan 0.000 0.576 102 S N 0.398 116.187 115.700 0.149 0.000 2.404 102 S HA 0.524 4.990 4.470 -0.007 0.000 0.309 102 S C 1.484 176.208 174.600 0.205 0.000 1.076 102 S CA 0.166 58.404 58.200 0.064 0.000 1.095 102 S CB 0.947 64.095 63.200 -0.088 0.000 0.972 102 S HN 0.663 nan 8.310 nan 0.000 0.484 103 A N 4.418 127.344 122.820 0.177 0.000 2.019 103 A HA 0.041 4.357 4.320 -0.007 0.000 0.219 103 A C 2.104 179.823 177.584 0.226 0.000 1.164 103 A CA 1.799 53.971 52.037 0.225 0.000 0.644 103 A CB -1.195 17.863 19.000 0.096 0.000 0.805 103 A HN 0.961 nan 8.150 nan 0.000 0.449 104 E N -0.220 120.038 120.200 0.097 0.000 2.051 104 E HA 0.025 4.370 4.350 -0.007 0.000 0.192 104 E C 2.304 178.982 176.600 0.130 0.000 0.991 104 E CA 1.897 58.357 56.400 0.101 0.000 0.799 104 E CB -1.154 28.510 29.700 -0.060 0.000 0.748 104 E HN 0.986 nan 8.360 nan 0.000 0.449 105 A N -0.446 122.343 122.820 -0.051 0.000 1.933 105 A HA -0.028 4.288 4.320 -0.007 0.000 0.218 105 A C 2.207 179.723 177.584 -0.114 0.000 1.175 105 A CA 1.468 53.443 52.037 -0.102 0.000 0.628 105 A CB -0.811 18.047 19.000 -0.235 0.000 0.814 105 A HN 0.702 nan 8.150 nan 0.000 0.444 106 W N -1.810 119.490 121.300 -0.000 0.000 2.381 106 W HA -0.140 4.516 4.660 -0.007 0.000 0.301 106 W C 2.189 178.777 176.519 0.115 0.000 1.205 106 W CA 1.230 58.594 57.345 0.030 0.000 1.285 106 W CB -0.538 28.988 29.460 0.110 0.000 1.133 106 W HN 0.519 nan 8.180 nan 0.000 0.521 107 Y N 1.681 122.168 120.300 0.310 0.000 2.114 107 Y HA -0.291 4.255 4.550 -0.007 0.000 0.284 107 Y C 2.157 178.172 175.900 0.191 0.000 1.143 107 Y CA 2.193 60.475 58.100 0.303 0.000 1.135 107 Y CB -0.984 37.599 38.460 0.205 0.000 0.980 107 Y HN -0.168 nan 8.280 nan 0.000 0.499 108 N N 0.025 118.699 118.700 -0.044 0.000 2.289 108 N HA -0.167 4.569 4.740 -0.007 0.000 0.184 108 N C 1.901 177.133 175.510 -0.464 0.000 1.016 108 N CA 1.650 54.467 53.050 -0.387 0.000 0.872 108 N CB -0.591 37.596 38.487 -0.501 0.000 0.973 108 N HN 0.460 nan 8.380 nan 0.000 0.433 109 L N -0.473 120.537 121.223 -0.355 0.000 2.072 109 L HA 0.211 4.547 4.340 -0.007 0.000 0.205 109 L C 2.521 179.425 176.870 0.056 0.000 1.079 109 L CA 2.193 56.912 54.840 -0.203 0.000 0.752 109 L CB -1.869 40.004 42.059 -0.310 0.000 0.906 109 L HN 0.300 nan 8.230 nan 0.000 0.436 110 G N -0.347 108.483 108.800 0.050 0.000 2.422 110 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.218 110 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.218 110 G C 1.535 176.346 174.900 -0.149 0.000 1.146 110 G CA 0.821 45.846 45.100 -0.126 0.000 0.769 110 G HN 0.629 nan 8.290 nan 0.000 0.547 111 N N 1.333 119.992 118.700 -0.068 0.000 2.120 111 N HA -0.071 4.664 4.740 -0.007 0.000 0.188 111 N C 2.475 178.129 175.510 0.240 0.000 1.024 111 N CA 1.340 54.437 53.050 0.079 0.000 0.852 111 N CB -0.585 37.844 38.487 -0.097 0.000 1.003 111 N HN 0.308 nan 8.380 nan 0.000 0.424 112 A N -0.097 122.870 122.820 0.245 0.000 1.933 112 A HA -0.123 4.193 4.320 -0.007 0.000 0.218 112 A C 1.977 179.526 177.584 -0.058 0.000 1.175 112 A CA 1.008 53.217 52.037 0.287 0.000 0.628 112 A CB -0.809 18.423 19.000 0.387 0.000 0.814 112 A HN 0.349 nan 8.150 nan 0.000 0.444 113 Y N -2.546 117.782 120.300 0.047 0.000 2.184 113 Y HA -0.178 4.368 4.550 -0.007 0.000 0.290 113 Y C 2.333 178.155 175.900 -0.129 0.000 1.129 113 Y CA 1.678 59.759 58.100 -0.032 0.000 1.144 113 Y CB -0.500 37.980 38.460 0.033 0.000 0.995 113 Y HN 0.460 nan 8.280 nan 0.000 0.513 114 Y N 1.413 121.709 120.300 -0.005 0.000 2.069 114 Y HA -0.386 4.159 4.550 -0.007 0.000 0.278 114 Y C 2.482 178.306 175.900 -0.127 0.000 1.175 114 Y CA 2.872 60.953 58.100 -0.032 0.000 1.134 114 Y CB -0.584 37.963 38.460 0.145 0.000 0.965 114 Y HN 0.044 nan 8.280 nan 0.000 0.498 115 K N 0.386 120.784 120.400 -0.004 0.000 2.442 115 K HA -0.117 4.199 4.320 -0.007 0.000 0.198 115 K C 1.627 177.966 176.600 -0.435 0.000 1.044 115 K CA 1.861 57.980 56.287 -0.281 0.000 0.948 115 K CB -0.616 31.466 32.500 -0.696 0.000 0.762 115 K HN 0.742 nan 8.250 nan 0.000 0.472 116 Q N -2.012 117.560 119.800 -0.379 0.000 2.282 116 Q HA 0.240 4.575 4.340 -0.007 0.000 0.206 116 Q C 0.946 176.786 176.000 -0.267 0.000 0.878 116 Q CA 0.316 55.966 55.803 -0.256 0.000 0.944 116 Q CB 0.879 29.521 28.738 -0.161 0.000 1.100 116 Q HN 0.710 nan 8.270 nan 0.000 0.509 117 G N 1.445 109.958 108.800 -0.479 0.000 2.175 117 G HA2 -0.168 3.787 3.960 -0.007 0.000 0.244 117 G HA3 -0.168 3.787 3.960 -0.007 0.000 0.244 117 G C -0.393 173.934 174.900 -0.956 0.000 0.982 117 G CA -0.088 44.561 45.100 -0.751 0.000 0.641 117 G HN 0.271 nan 8.290 nan 0.000 0.527 118 D N 0.762 120.808 120.400 -0.591 0.000 2.517 118 D HA 0.415 5.051 4.640 -0.007 0.000 0.220 118 D C 0.983 177.063 176.300 -0.367 0.000 1.158 118 D CA -0.369 53.426 54.000 -0.342 0.000 0.992 118 D CB 0.030 40.821 40.800 -0.015 0.000 1.058 118 D HN 0.370 nan 8.370 nan 0.000 0.516 119 Y N 0.848 121.111 120.300 -0.062 0.000 2.373 119 Y HA -0.131 4.414 4.550 -0.007 0.000 0.293 119 Y C 2.189 178.055 175.900 -0.057 0.000 1.129 119 Y CA 0.545 58.622 58.100 -0.038 0.000 1.226 119 Y CB -0.116 38.321 38.460 -0.038 0.000 1.000 119 Y HN 0.282 nan 8.280 nan 0.000 0.549 120 D N 0.233 120.642 120.400 0.015 0.000 2.183 120 D HA -0.146 4.490 4.640 -0.007 0.000 0.203 120 D C 1.236 177.410 176.300 -0.210 0.000 0.969 120 D CA 1.149 55.109 54.000 -0.066 0.000 0.842 120 D CB -0.186 40.568 40.800 -0.077 0.000 0.957 120 D HN 0.308 nan 8.370 nan 0.000 0.484 121 E N 1.275 121.285 120.200 -0.316 0.000 2.046 121 E HA 0.064 4.409 4.350 -0.007 0.000 0.190 121 E C 2.287 178.606 176.600 -0.467 0.000 0.982 121 E CA 1.327 57.369 56.400 -0.597 0.000 0.800 121 E CB -0.452 28.693 29.700 -0.925 0.000 0.756 121 E HN 0.363 nan 8.360 nan 0.000 0.449 122 A N 0.922 123.624 122.820 -0.197 0.000 1.865 122 A HA -0.224 4.091 4.320 -0.007 0.000 0.217 122 A C 2.273 179.669 177.584 -0.314 0.000 1.191 122 A CA 1.512 53.400 52.037 -0.249 0.000 0.623 122 A CB -0.869 18.120 19.000 -0.018 0.000 0.826 122 A HN 0.214 nan 8.150 nan 0.000 0.444 123 I N -0.358 120.173 120.570 -0.064 0.000 2.151 123 I HA -0.304 3.862 4.170 -0.007 0.000 0.243 123 I C 3.117 179.203 176.117 -0.053 0.000 1.080 123 I CA 1.923 63.251 61.300 0.047 0.000 1.339 123 I CB -0.718 37.310 38.000 0.047 0.000 1.039 123 I HN 0.583 nan 8.210 nan 0.000 0.409 124 E N 0.514 120.567 120.200 -0.245 0.000 2.058 124 E HA -0.275 4.070 4.350 -0.007 0.000 0.194 124 E C 1.885 178.328 176.600 -0.262 0.000 0.997 124 E CA 1.765 57.967 56.400 -0.330 0.000 0.801 124 E CB -1.391 27.976 29.700 -0.554 0.000 0.746 124 E HN 0.679 nan 8.360 nan 0.000 0.450 125 Y N -1.272 119.023 120.300 -0.009 0.000 2.263 125 Y HA -0.058 4.488 4.550 -0.007 0.000 0.292 125 Y C 2.510 178.502 175.900 0.153 0.000 1.130 125 Y CA 1.057 59.216 58.100 0.098 0.000 1.179 125 Y CB -0.158 38.404 38.460 0.170 0.000 0.998 125 Y HN 0.317 nan 8.280 nan 0.000 0.532 126 Y N 0.417 120.854 120.300 0.228 0.000 2.224 126 Y HA -0.307 4.238 4.550 -0.007 0.000 0.289 126 Y C 2.469 178.426 175.900 0.095 0.000 1.146 126 Y CA 0.779 58.995 58.100 0.192 0.000 1.182 126 Y CB -0.134 38.421 38.460 0.158 0.000 0.983 126 Y HN 0.236 nan 8.280 nan 0.000 0.524 127 Q N 0.343 120.253 119.800 0.183 0.000 2.079 127 Q HA -0.182 4.154 4.340 -0.007 0.000 0.200 127 Q C 2.669 178.644 176.000 -0.042 0.000 0.974 127 Q CA 1.697 57.531 55.803 0.051 0.000 0.840 127 Q CB -0.276 28.460 28.738 -0.002 0.000 0.898 127 Q HN 0.489 nan 8.270 nan 0.000 0.430 128 K N 1.133 121.454 120.400 -0.132 0.000 2.032 128 K HA -0.080 4.236 4.320 -0.007 0.000 0.209 128 K C 2.108 178.515 176.600 -0.321 0.000 1.048 128 K CA 1.540 57.594 56.287 -0.389 0.000 0.927 128 K CB -1.300 30.682 32.500 -0.863 0.000 0.712 128 K HN 0.336 nan 8.250 nan 0.000 0.441 129 A N 0.820 123.584 122.820 -0.094 0.000 1.877 129 A HA 0.201 4.516 4.320 -0.007 0.000 0.216 129 A C 2.851 180.454 177.584 0.031 0.000 1.186 129 A CA 2.802 54.879 52.037 0.067 0.000 0.620 129 A CB -1.028 18.163 19.000 0.319 0.000 0.822 129 A HN 1.214 nan 8.150 nan 0.000 0.443 130 L N -0.911 120.334 121.223 0.037 0.000 2.201 130 L HA 0.132 4.468 4.340 -0.007 0.000 0.212 130 L C 2.657 179.513 176.870 -0.024 0.000 1.105 130 L CA 2.842 57.684 54.840 0.005 0.000 0.775 130 L CB -2.405 39.663 42.059 0.014 0.000 0.913 130 L HN 0.759 nan 8.230 nan 0.000 0.440 131 E N 0.322 120.492 120.200 -0.049 0.000 2.031 131 E HA -0.199 4.147 4.350 -0.007 0.000 0.193 131 E C 2.144 178.716 176.600 -0.047 0.000 0.994 131 E CA 1.536 57.900 56.400 -0.060 0.000 0.800 131 E CB -0.802 28.838 29.700 -0.099 0.000 0.752 131 E HN 0.797 nan 8.360 nan 0.000 0.447 132 L N -0.043 121.149 121.223 -0.052 0.000 2.046 132 L HA -0.010 4.325 4.340 -0.007 0.000 0.208 132 L C 1.411 178.278 176.870 -0.006 0.000 1.077 132 L CA 1.365 56.194 54.840 -0.018 0.000 0.747 132 L CB 0.175 42.240 42.059 0.010 0.000 0.896 132 L HN 0.281 nan 8.230 nan 0.000 0.432 133 D N -1.157 119.238 120.400 -0.009 0.000 2.513 133 D HA 0.187 4.823 4.640 -0.007 0.000 0.295 133 D C -1.856 174.427 176.300 -0.029 0.000 1.202 133 D CA -1.760 52.230 54.000 -0.018 0.000 0.849 133 D CB 1.012 41.798 40.800 -0.023 0.000 1.116 133 D HN -0.169 nan 8.370 nan 0.000 0.502 134 P HA -0.154 nan 4.420 nan 0.000 0.221 134 P C 0.275 177.556 177.300 -0.031 0.000 1.140 134 P CA 1.368 64.453 63.100 -0.026 0.000 0.797 134 P CB 0.280 31.968 31.700 -0.021 0.000 0.756 135 R N -2.529 117.947 120.500 -0.040 0.000 2.568 135 R HA 0.605 4.941 4.340 -0.007 0.000 0.232 135 R C 0.440 176.705 176.300 -0.058 0.000 1.412 135 R CA 0.323 56.397 56.100 -0.044 0.000 1.492 135 R CB -1.060 29.222 30.300 -0.031 0.000 1.441 135 R HN 0.252 nan 8.270 nan 0.000 0.768 136 S N 0.000 115.647 115.700 -0.088 0.000 2.498 136 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 136 S CA 0.000 58.134 58.200 -0.111 0.000 1.107 136 S CB 0.000 63.077 63.200 -0.206 0.000 0.593 136 S HN 0.000 nan 8.310 nan 0.000 0.517