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 1ckg_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE SVDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 0.000 176.612 176.600 0.019 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 1 K CB 0.000 32.391 32.500 -0.182 0.000 1.064 2 V N 4.835 124.746 119.914 -0.004 0.000 2.294 2 V HA 0.398 4.518 4.120 0.001 0.000 0.272 2 V C -0.146 175.987 176.094 0.066 0.000 1.027 2 V CA -0.642 61.714 62.300 0.094 0.000 0.823 2 V CB -0.032 31.831 31.823 0.068 0.000 1.030 2 V HN 0.543 nan 8.190 nan 0.000 0.457 3 F N 3.076 123.024 119.950 -0.004 0.000 2.496 3 F HA 0.321 4.849 4.527 0.002 0.000 0.344 3 F C 1.007 176.758 175.800 -0.081 0.000 1.155 3 F CA -0.257 57.701 58.000 -0.070 0.000 1.302 3 F CB 0.685 39.596 39.000 -0.148 0.000 1.159 3 F HN 0.668 nan 8.300 nan 0.000 0.595 4 E N 1.641 121.886 120.200 0.074 0.000 2.313 4 E HA 0.288 4.639 4.350 0.001 0.000 0.272 4 E C 1.002 177.549 176.600 -0.088 0.000 1.038 4 E CA -0.693 55.716 56.400 0.016 0.000 0.863 4 E CB 0.872 30.575 29.700 0.005 0.000 1.060 4 E HN 0.558 nan 8.360 nan 0.000 0.402 5 R N 2.224 122.641 120.500 -0.138 0.000 2.179 5 R HA -0.285 4.056 4.340 0.001 0.000 0.238 5 R C 1.424 177.618 176.300 -0.176 0.000 1.119 5 R CA 2.723 58.664 56.100 -0.265 0.000 0.915 5 R CB -0.911 29.376 30.300 -0.022 0.000 0.870 5 R HN 0.823 nan 8.270 nan 0.000 0.432 6 c N 0.345 118.907 118.600 -0.064 0.000 2.419 6 c HA -0.061 4.510 4.570 0.001 0.000 0.281 6 c C 2.561 176.636 174.090 -0.025 0.000 1.336 6 c CA 0.929 57.238 56.329 -0.033 0.000 1.770 6 c CB -0.967 41.539 42.510 -0.007 0.000 1.929 6 c HN 0.663 nan 8.230 nan 0.000 0.509 7 E N 0.414 120.611 120.200 -0.005 0.000 2.106 7 E HA -0.203 4.147 4.350 0.001 0.000 0.192 7 E C 2.047 178.704 176.600 0.095 0.000 0.984 7 E CA 0.909 57.347 56.400 0.064 0.000 0.806 7 E CB -0.136 29.622 29.700 0.098 0.000 0.750 7 E HN 0.512 nan 8.360 nan 0.000 0.458 8 L N 0.876 122.090 121.223 -0.015 0.000 2.072 8 L HA 0.013 4.354 4.340 0.001 0.000 0.205 8 L C 2.289 179.031 176.870 -0.214 0.000 1.079 8 L CA 1.979 56.649 54.840 -0.283 0.000 0.752 8 L CB -0.713 41.014 42.059 -0.554 0.000 0.906 8 L HN 0.163 nan 8.230 nan 0.000 0.436 9 A N -0.165 122.572 122.820 -0.139 0.000 1.883 9 A HA -0.246 4.074 4.320 0.001 0.000 0.217 9 A C 2.415 179.976 177.584 -0.037 0.000 1.186 9 A CA 2.027 54.027 52.037 -0.061 0.000 0.624 9 A CB -0.557 18.432 19.000 -0.019 0.000 0.822 9 A HN 0.520 nan 8.150 nan 0.000 0.444 10 R N -1.172 119.313 120.500 -0.026 0.000 2.115 10 R HA -0.042 4.298 4.340 0.001 0.000 0.226 10 R C 2.203 178.490 176.300 -0.023 0.000 1.100 10 R CA 1.586 57.679 56.100 -0.012 0.000 0.980 10 R CB -0.599 29.703 30.300 0.002 0.000 0.875 10 R HN 0.537 nan 8.270 nan 0.000 0.445 11 T N 1.761 116.295 114.554 -0.034 0.000 2.701 11 T HA -0.037 4.314 4.350 0.001 0.000 0.263 11 T C 1.902 176.545 174.700 -0.095 0.000 1.040 11 T CA 0.953 63.026 62.100 -0.044 0.000 1.147 11 T CB -0.133 68.723 68.868 -0.020 0.000 0.865 11 T HN 0.113 nan 8.240 nan 0.000 0.426 12 L N 0.791 121.930 121.223 -0.140 0.000 2.131 12 L HA -0.075 4.266 4.340 0.001 0.000 0.210 12 L C 2.675 179.469 176.870 -0.128 0.000 1.092 12 L CA 1.255 55.995 54.840 -0.167 0.000 0.759 12 L CB -0.521 41.438 42.059 -0.166 0.000 0.903 12 L HN 0.235 nan 8.230 nan 0.000 0.435 13 K N 0.858 121.218 120.400 -0.067 0.000 2.057 13 K HA -0.216 4.105 4.320 0.001 0.000 0.206 13 K C 2.349 178.927 176.600 -0.036 0.000 1.050 13 K CA 1.261 57.529 56.287 -0.031 0.000 0.935 13 K CB -0.000 32.498 32.500 -0.003 0.000 0.715 13 K HN 0.112 nan 8.250 nan 0.000 0.439 14 R N 0.655 121.132 120.500 -0.039 0.000 2.120 14 R HA -0.044 4.297 4.340 0.001 0.000 0.234 14 R C 1.592 177.862 176.300 -0.050 0.000 1.123 14 R CA 1.063 57.144 56.100 -0.032 0.000 0.975 14 R CB -0.095 30.191 30.300 -0.024 0.000 0.866 14 R HN 0.227 nan 8.270 nan 0.000 0.446 15 L N 0.284 121.457 121.223 -0.083 0.000 2.627 15 L HA 0.230 4.571 4.340 0.001 0.000 0.232 15 L C 0.848 177.635 176.870 -0.138 0.000 1.150 15 L CA 0.452 55.224 54.840 -0.113 0.000 0.917 15 L CB 0.189 42.160 42.059 -0.146 0.000 1.104 15 L HN 0.617 nan 8.230 nan 0.000 0.445 16 G N -0.352 108.391 108.800 -0.095 0.000 2.147 16 G HA2 -0.296 3.665 3.960 0.001 0.000 0.244 16 G HA3 -0.296 3.665 3.960 0.001 0.000 0.244 16 G C 0.863 175.719 174.900 -0.074 0.000 1.005 16 G CA 0.271 45.336 45.100 -0.059 0.000 0.713 16 G HN 0.172 nan 8.290 nan 0.000 0.515 17 M N 0.062 119.563 119.600 -0.164 0.000 2.349 17 M HA 0.090 4.571 4.480 0.001 0.000 0.266 17 M C 1.028 177.390 176.300 0.104 0.000 1.076 17 M CA 0.583 55.733 55.300 -0.250 0.000 1.126 17 M CB -0.628 31.591 32.600 -0.635 0.000 1.392 17 M HN 0.316 nan 8.290 nan 0.000 0.440 18 D N 0.914 121.384 120.400 0.117 0.000 2.382 18 D HA 0.295 4.935 4.640 0.001 0.000 0.259 18 D C 1.085 177.501 176.300 0.193 0.000 1.224 18 D CA 1.352 55.466 54.000 0.191 0.000 0.894 18 D CB 0.199 41.070 40.800 0.118 0.000 1.127 18 D HN 0.549 nan 8.370 nan 0.000 0.487 19 G N 3.503 112.437 108.800 0.224 0.000 2.143 19 G HA2 -0.322 3.639 3.960 0.001 0.000 0.249 19 G HA3 -0.322 3.639 3.960 0.001 0.000 0.249 19 G C 0.109 175.105 174.900 0.161 0.000 0.981 19 G CA 0.165 45.354 45.100 0.148 0.000 0.665 19 G HN 0.597 nan 8.290 nan 0.000 0.528 20 Y N 0.928 121.338 120.300 0.183 0.000 2.537 20 Y HA 0.432 4.984 4.550 0.004 0.000 0.339 20 Y C 1.362 177.343 175.900 0.136 0.000 1.066 20 Y CA 0.170 58.365 58.100 0.160 0.000 1.357 20 Y CB 0.354 38.931 38.460 0.195 0.000 1.175 20 Y HN 0.352 nan 8.280 nan 0.000 0.525 21 R N 4.015 124.205 120.500 -0.517 0.000 3.770 21 R HA -0.206 4.134 4.340 0.001 0.000 0.305 21 R C 0.916 177.119 176.300 -0.161 0.000 1.184 21 R CA 1.146 57.025 56.100 -0.368 0.000 0.823 21 R CB -1.632 28.452 30.300 -0.360 0.000 1.285 21 R HN 1.423 nan 8.270 nan 0.000 0.499 22 G N -1.375 107.368 108.800 -0.095 0.000 2.159 22 G HA2 -0.316 3.644 3.960 0.001 0.000 0.256 22 G HA3 -0.316 3.644 3.960 0.001 0.000 0.256 22 G C 0.243 175.111 174.900 -0.052 0.000 0.977 22 G CA 0.172 45.239 45.100 -0.055 0.000 0.652 22 G HN 0.397 nan 8.290 nan 0.000 0.531 23 I N 2.443 122.984 120.570 -0.049 0.000 2.325 23 I HA 0.437 4.608 4.170 0.001 0.000 0.291 23 I C 1.152 177.266 176.117 -0.005 0.000 1.019 23 I CA -0.248 60.950 61.300 -0.170 0.000 1.302 23 I CB 1.486 39.171 38.000 -0.525 0.000 1.401 23 I HN 0.301 nan 8.210 nan 0.000 0.485 24 S N 5.405 121.096 115.700 -0.015 0.000 2.603 24 S HA 0.200 4.671 4.470 0.001 0.000 0.268 24 S C 0.840 175.567 174.600 0.211 0.000 1.317 24 S CA -0.736 57.529 58.200 0.107 0.000 1.012 24 S CB 1.427 64.684 63.200 0.094 0.000 0.926 24 S HN 0.641 nan 8.310 nan 0.000 0.539 25 L N 1.661 123.043 121.223 0.265 0.000 2.131 25 L HA 0.056 4.397 4.340 0.001 0.000 0.210 25 L C 2.532 179.562 176.870 0.267 0.000 1.092 25 L CA 2.144 57.171 54.840 0.310 0.000 0.759 25 L CB -1.165 41.005 42.059 0.185 0.000 0.903 25 L HN 0.952 nan 8.230 nan 0.000 0.435 26 A N -0.961 121.988 122.820 0.213 0.000 2.015 26 A HA -0.143 4.178 4.320 0.001 0.000 0.219 26 A C 2.065 179.776 177.584 0.213 0.000 1.163 26 A CA 1.521 53.703 52.037 0.241 0.000 0.646 26 A CB -0.571 18.571 19.000 0.237 0.000 0.806 26 A HN 0.577 nan 8.150 nan 0.000 0.448 27 N N -1.250 117.541 118.700 0.151 0.000 2.290 27 N HA -0.110 4.631 4.740 0.001 0.000 0.179 27 N C 1.576 177.107 175.510 0.034 0.000 1.016 27 N CA 0.943 54.069 53.050 0.128 0.000 0.871 27 N CB -0.309 38.217 38.487 0.066 0.000 0.987 27 N HN 0.748 nan 8.380 nan 0.000 0.431 28 W N 1.434 122.737 121.300 0.005 0.000 2.358 28 W HA -0.010 4.651 4.660 0.002 0.000 0.303 28 W C 2.394 178.939 176.519 0.043 0.000 1.208 28 W CA 0.394 57.700 57.345 -0.066 0.000 1.274 28 W CB -0.091 29.327 29.460 -0.070 0.000 1.138 28 W HN 0.001 nan 8.180 nan 0.000 0.515 29 M N -1.078 118.696 119.600 0.290 0.000 2.175 29 M HA -0.179 4.301 4.480 0.001 0.000 0.264 29 M C 2.167 178.444 176.300 -0.038 0.000 1.063 29 M CA 1.154 56.569 55.300 0.190 0.000 1.119 29 M CB -1.844 30.876 32.600 0.200 0.000 1.377 29 M HN 0.205 nan 8.290 nan 0.000 0.415 30 c N 0.619 119.048 118.600 -0.284 0.000 2.440 30 c HA -0.119 4.452 4.570 0.001 0.000 0.278 30 c C 2.770 176.867 174.090 0.011 0.000 1.295 30 c CA 0.597 56.566 56.329 -0.601 0.000 1.738 30 c CB -1.183 41.093 42.510 -0.389 0.000 1.987 30 c HN 0.514 nan 8.230 nan 0.000 0.492 31 L N 2.207 123.514 121.223 0.141 0.000 1.994 31 L HA 0.092 4.432 4.340 0.001 0.000 0.208 31 L C 2.695 179.640 176.870 0.125 0.000 1.071 31 L CA 2.699 57.637 54.840 0.163 0.000 0.745 31 L CB -1.114 40.922 42.059 -0.039 0.000 0.892 31 L HN 0.321 nan 8.230 nan 0.000 0.431 32 A N -0.355 122.577 122.820 0.186 0.000 1.917 32 A HA -0.313 4.008 4.320 0.001 0.000 0.219 32 A C 2.367 179.886 177.584 -0.108 0.000 1.182 32 A CA 2.257 54.353 52.037 0.099 0.000 0.633 32 A CB -0.756 18.343 19.000 0.165 0.000 0.819 32 A HN 0.498 nan 8.150 nan 0.000 0.448 33 K N -1.115 119.124 120.400 -0.269 0.000 2.097 33 K HA -0.164 4.156 4.320 0.001 0.000 0.206 33 K C 1.466 177.696 176.600 -0.617 0.000 1.049 33 K CA 1.799 57.622 56.287 -0.774 0.000 0.933 33 K CB -0.474 31.585 32.500 -0.735 0.000 0.717 33 K HN 0.675 nan 8.250 nan 0.000 0.442 34 W N 0.517 121.722 121.300 -0.158 0.000 2.737 34 W HA 0.133 4.794 4.660 0.001 0.000 0.262 34 W C 1.945 178.441 176.519 -0.038 0.000 1.282 34 W CA -0.124 57.175 57.345 -0.077 0.000 1.386 34 W CB 0.338 29.773 29.460 -0.041 0.000 1.099 34 W HN 0.028 nan 8.180 nan 0.000 0.621 35 E N -0.209 120.074 120.200 0.139 0.000 2.086 35 E HA -0.083 4.267 4.350 0.001 0.000 0.190 35 E C 1.959 178.592 176.600 0.054 0.000 0.975 35 E CA 1.772 58.243 56.400 0.118 0.000 0.813 35 E CB -0.372 29.384 29.700 0.092 0.000 0.768 35 E HN 0.285 nan 8.360 nan 0.000 0.457 36 S N -2.575 113.106 115.700 -0.031 0.000 2.744 36 S HA 0.319 4.789 4.470 0.001 0.000 0.265 36 S C 1.282 175.813 174.600 -0.115 0.000 1.065 36 S CA 0.475 58.646 58.200 -0.048 0.000 1.191 36 S CB 1.012 64.192 63.200 -0.032 0.000 1.150 36 S HN 0.232 nan 8.310 nan 0.000 0.646 37 G N 1.311 109.951 108.800 -0.267 0.000 2.198 37 G HA2 -0.285 3.676 3.960 0.001 0.000 0.257 37 G HA3 -0.285 3.676 3.960 0.001 0.000 0.257 37 G C 0.282 175.024 174.900 -0.262 0.000 1.042 37 G CA 0.088 44.955 45.100 -0.388 0.000 0.791 37 G HN 0.897 nan 8.290 nan 0.000 0.502 38 Y N -2.992 117.264 120.300 -0.074 0.000 4.668 38 Y HA -0.206 4.345 4.550 0.000 0.000 0.234 38 Y C 0.923 176.834 175.900 0.019 0.000 1.056 38 Y CA 0.501 58.568 58.100 -0.055 0.000 2.025 38 Y CB -2.179 36.285 38.460 0.006 0.000 1.613 38 Y HN 0.706 nan 8.280 nan 0.000 0.653 39 N N 1.118 119.879 118.700 0.101 0.000 2.439 39 N HA 0.230 4.971 4.740 0.001 0.000 0.249 39 N C 1.040 176.589 175.510 0.065 0.000 1.003 39 N CA 0.506 53.610 53.050 0.090 0.000 0.942 39 N CB 1.120 39.634 38.487 0.045 0.000 1.115 39 N HN 0.257 nan 8.380 nan 0.000 0.505 40 T N 1.253 115.867 114.554 0.098 0.000 2.977 40 T HA -0.077 4.274 4.350 0.001 0.000 0.271 40 T C 1.176 175.919 174.700 0.072 0.000 1.105 40 T CA 1.069 63.214 62.100 0.075 0.000 1.116 40 T CB -0.044 68.894 68.868 0.116 0.000 0.878 40 T HN 0.504 nan 8.240 nan 0.000 0.509 41 R N 0.942 121.480 120.500 0.062 0.000 2.334 41 R HA 0.531 4.872 4.340 0.001 0.000 0.216 41 R C 0.902 177.229 176.300 0.046 0.000 0.905 41 R CA -0.002 56.134 56.100 0.059 0.000 1.064 41 R CB 0.169 30.495 30.300 0.042 0.000 1.046 41 R HN 0.442 nan 8.270 nan 0.000 0.508 42 A N 1.571 124.416 122.820 0.041 0.000 2.445 42 A HA 0.317 4.638 4.320 0.001 0.000 0.242 42 A C 0.473 178.064 177.584 0.012 0.000 1.075 42 A CA 0.225 52.276 52.037 0.025 0.000 0.777 42 A CB 0.343 19.357 19.000 0.024 0.000 1.013 42 A HN 0.276 nan 8.150 nan 0.000 0.493 43 T N -0.659 113.883 114.554 -0.019 0.000 2.843 43 T HA 0.661 5.011 4.350 0.001 0.000 0.302 43 T C -0.900 173.784 174.700 -0.027 0.000 1.232 43 T CA -0.916 61.134 62.100 -0.083 0.000 1.009 43 T CB 1.613 70.367 68.868 -0.190 0.000 1.254 43 T HN 0.785 nan 8.240 nan 0.000 0.504 44 N N -0.626 118.059 118.700 -0.025 0.000 2.331 44 N HA 0.497 5.238 4.740 0.001 0.000 0.280 44 N C -2.338 173.225 175.510 0.088 0.000 1.155 44 N CA -0.684 52.394 53.050 0.046 0.000 0.822 44 N CB 1.768 40.295 38.487 0.066 0.000 1.619 44 N HN 0.787 nan 8.380 nan 0.000 0.476 45 Y N 2.132 122.418 120.300 -0.023 0.000 2.328 45 Y HA 0.518 5.069 4.550 0.001 0.000 0.337 45 Y C -0.860 175.047 175.900 0.012 0.000 1.008 45 Y CA -0.979 57.112 58.100 -0.015 0.000 1.129 45 Y CB 0.866 39.317 38.460 -0.015 0.000 1.185 45 Y HN 0.477 nan 8.280 nan 0.000 0.476 46 N N 5.483 123.812 118.700 -0.619 0.000 2.609 46 N HA 0.281 5.022 4.740 0.001 0.000 0.234 46 N C 0.476 175.485 175.510 -0.836 0.000 1.001 46 N CA 0.200 52.951 53.050 -0.499 0.000 0.926 46 N CB 1.701 40.062 38.487 -0.211 0.000 1.130 46 N HN 0.846 nan 8.380 nan 0.000 0.510 47 A N 1.830 124.170 122.820 -0.801 0.000 2.019 47 A HA -0.062 4.259 4.320 0.001 0.000 0.219 47 A C 2.061 179.522 177.584 -0.204 0.000 1.164 47 A CA 1.857 53.598 52.037 -0.493 0.000 0.644 47 A CB -0.566 18.366 19.000 -0.114 0.000 0.805 47 A HN 0.589 nan 8.150 nan 0.000 0.449 48 G N 0.557 109.259 108.800 -0.163 0.000 2.446 48 G HA2 -0.233 3.727 3.960 0.001 0.000 0.217 48 G HA3 -0.233 3.727 3.960 0.001 0.000 0.217 48 G C 1.038 175.894 174.900 -0.072 0.000 1.168 48 G CA 1.420 46.470 45.100 -0.083 0.000 0.771 48 G HN 0.704 nan 8.290 nan 0.000 0.551 49 D N -1.828 118.511 120.400 -0.100 0.000 2.479 49 D HA 0.139 4.779 4.640 0.001 0.000 0.218 49 D C 1.050 177.306 176.300 -0.073 0.000 1.177 49 D CA -0.609 53.345 54.000 -0.075 0.000 0.830 49 D CB -0.064 40.693 40.800 -0.071 0.000 1.014 49 D HN 0.168 nan 8.370 nan 0.000 0.503 50 R N -0.250 120.192 120.500 -0.097 0.000 3.875 50 R HA -0.157 4.183 4.340 0.001 0.000 0.321 50 R C -0.157 176.181 176.300 0.062 0.000 1.196 50 R CA 1.002 57.114 56.100 0.020 0.000 0.868 50 R CB -2.512 27.840 30.300 0.087 0.000 1.333 50 R HN 0.497 nan 8.270 nan 0.000 0.522 51 S N -1.628 114.045 115.700 -0.045 0.000 2.687 51 S HA 0.795 5.266 4.470 0.001 0.000 0.283 51 S C 0.240 174.892 174.600 0.086 0.000 1.170 51 S CA -0.762 57.457 58.200 0.032 0.000 1.008 51 S CB 2.626 65.814 63.200 -0.020 0.000 1.026 51 S HN 0.012 nan 8.310 nan 0.000 0.541 52 V N 1.315 121.330 119.914 0.169 0.000 2.789 52 V HA 0.454 4.575 4.120 0.001 0.000 0.311 52 V C -1.177 174.990 176.094 0.123 0.000 1.073 52 V CA -0.884 61.477 62.300 0.101 0.000 0.921 52 V CB 2.101 33.904 31.823 -0.033 0.000 1.009 52 V HN 0.947 nan 8.190 nan 0.000 0.426 53 D N 2.635 123.059 120.400 0.040 0.000 2.233 53 D HA 0.476 5.117 4.640 0.001 0.000 0.240 53 D C -1.180 175.159 176.300 0.064 0.000 1.074 53 D CA 0.081 54.185 54.000 0.173 0.000 0.838 53 D CB 1.650 42.561 40.800 0.185 0.000 1.124 53 D HN 0.384 nan 8.370 nan 0.000 0.475 54 Y N 0.447 120.852 120.300 0.176 0.000 2.429 54 Y HA 0.505 5.055 4.550 0.001 0.000 0.342 54 Y C 1.234 177.214 175.900 0.135 0.000 1.004 54 Y CA -0.362 57.823 58.100 0.141 0.000 1.075 54 Y CB 1.977 40.514 38.460 0.128 0.000 1.214 54 Y HN 0.647 nan 8.280 nan 0.000 0.455 55 G N 1.923 110.866 108.800 0.239 0.000 2.693 55 G HA2 -0.302 3.659 3.960 0.001 0.000 0.226 55 G HA3 -0.302 3.659 3.960 0.001 0.000 0.226 55 G C 0.717 175.643 174.900 0.043 0.000 1.354 55 G CA -0.032 45.147 45.100 0.133 0.000 0.873 55 G HN 0.897 nan 8.290 nan 0.000 0.562 56 I N -1.142 119.370 120.570 -0.097 0.000 2.264 56 I HA -0.049 4.122 4.170 0.001 0.000 0.248 56 I C 2.061 177.980 176.117 -0.330 0.000 1.111 56 I CA 2.051 63.176 61.300 -0.291 0.000 1.382 56 I CB -0.146 37.528 38.000 -0.543 0.000 1.060 56 I HN 0.381 nan 8.210 nan 0.000 0.418 57 F N 1.136 121.087 119.950 0.002 0.000 2.693 57 F HA 0.222 4.750 4.527 0.002 0.000 0.303 57 F C 0.695 176.570 175.800 0.125 0.000 1.097 57 F CA -0.501 57.457 58.000 -0.070 0.000 1.330 57 F CB -0.427 38.513 39.000 -0.101 0.000 1.067 57 F HN 0.054 nan 8.300 nan 0.000 0.565 58 Q N 0.979 120.969 119.800 0.316 0.000 2.447 58 Q HA -0.219 4.121 4.340 0.001 0.000 0.348 58 Q C -0.230 176.077 176.000 0.511 0.000 1.421 58 Q CA 0.594 56.616 55.803 0.365 0.000 0.978 58 Q CB -1.770 27.157 28.738 0.316 0.000 1.191 58 Q HN 0.456 nan 8.270 nan 0.000 0.371 59 I N 1.248 122.109 120.570 0.484 0.000 2.416 59 I HA 0.069 4.239 4.170 0.001 0.000 0.288 59 I C 1.263 177.671 176.117 0.486 0.000 1.051 59 I CA -0.035 61.548 61.300 0.472 0.000 1.375 59 I CB 0.599 38.825 38.000 0.377 0.000 1.407 59 I HN 0.182 nan 8.210 nan 0.000 0.516 60 N N 3.968 122.983 118.700 0.525 0.000 2.497 60 N HA -0.008 4.732 4.740 0.001 0.000 0.271 60 N C 1.077 176.791 175.510 0.339 0.000 1.142 60 N CA -0.021 53.289 53.050 0.435 0.000 0.965 60 N CB 1.250 39.981 38.487 0.407 0.000 1.077 60 N HN 0.716 nan 8.380 nan 0.000 0.462 61 S N 3.312 119.172 115.700 0.266 0.000 2.474 61 S HA -0.142 4.329 4.470 0.001 0.000 0.235 61 S C 1.705 176.273 174.600 -0.053 0.000 0.997 61 S CA 0.459 58.739 58.200 0.133 0.000 0.949 61 S CB 0.028 63.364 63.200 0.227 0.000 0.766 61 S HN 0.676 nan 8.310 nan 0.000 0.517 62 R N 0.732 121.117 120.500 -0.191 0.000 2.115 62 R HA 0.077 4.418 4.340 0.001 0.000 0.226 62 R C 0.926 176.755 176.300 -0.785 0.000 1.100 62 R CA 1.477 57.254 56.100 -0.537 0.000 0.980 62 R CB -0.511 29.331 30.300 -0.762 0.000 0.875 62 R HN 0.624 nan 8.270 nan 0.000 0.445 63 Y N -3.856 116.227 120.300 -0.362 0.000 2.512 63 Y HA 0.260 4.811 4.550 0.002 0.000 0.268 63 Y C 1.176 176.535 175.900 -0.901 0.000 1.102 63 Y CA -0.535 57.111 58.100 -0.758 0.000 1.261 63 Y CB -0.126 37.605 38.460 -1.216 0.000 1.250 63 Y HN -0.039 nan 8.280 nan 0.000 0.506 64 W N -0.055 121.308 121.300 0.105 0.000 2.728 64 W HA 0.275 4.936 4.660 0.001 0.000 0.270 64 W C 0.555 177.062 176.519 -0.021 0.000 1.150 64 W CA 0.108 57.477 57.345 0.040 0.000 1.518 64 W CB -0.014 29.493 29.460 0.079 0.000 1.069 64 W HN -0.036 nan 8.180 nan 0.000 0.590 65 c N 0.111 118.807 118.600 0.160 0.000 2.779 65 c HA 0.678 5.249 4.570 0.001 0.000 0.314 65 c C -0.393 173.673 174.090 -0.039 0.000 1.231 65 c CA -1.280 55.069 56.329 0.034 0.000 1.652 65 c CB 0.897 43.403 42.510 -0.007 0.000 2.198 65 c HN 0.227 nan 8.230 nan 0.000 0.483 66 N N 1.125 119.789 118.700 -0.060 0.000 2.425 66 N HA 0.395 5.136 4.740 0.001 0.000 0.268 66 N C 0.097 175.561 175.510 -0.076 0.000 0.991 66 N CA -0.097 52.919 53.050 -0.056 0.000 0.931 66 N CB 0.924 39.391 38.487 -0.032 0.000 1.130 66 N HN 0.852 nan 8.380 nan 0.000 0.493 67 D N 2.240 122.613 120.400 -0.045 0.000 2.431 67 D HA 0.177 4.818 4.640 0.001 0.000 0.213 67 D C 1.103 177.416 176.300 0.022 0.000 1.130 67 D CA 0.146 54.136 54.000 -0.017 0.000 0.834 67 D CB -0.461 40.380 40.800 0.070 0.000 0.985 67 D HN 0.689 nan 8.370 nan 0.000 0.504 68 G N 1.364 110.168 108.800 0.007 0.000 2.205 68 G HA2 -0.395 3.566 3.960 0.001 0.000 0.269 68 G HA3 -0.395 3.566 3.960 0.001 0.000 0.269 68 G C 0.782 175.695 174.900 0.021 0.000 0.977 68 G CA 0.910 46.016 45.100 0.011 0.000 0.652 68 G HN 0.518 nan 8.290 nan 0.000 0.539 69 K N -0.283 120.140 120.400 0.038 0.000 2.501 69 K HA 0.278 4.598 4.320 0.001 0.000 0.204 69 K C -0.090 176.538 176.600 0.048 0.000 1.067 69 K CA 0.125 56.439 56.287 0.045 0.000 1.060 69 K CB 1.105 33.642 32.500 0.062 0.000 0.873 69 K HN 0.201 nan 8.250 nan 0.000 0.540 70 T N 3.179 117.750 114.554 0.028 0.000 2.772 70 T HA 0.312 4.663 4.350 0.001 0.000 0.288 70 T C -2.632 172.048 174.700 -0.033 0.000 0.994 70 T CA -1.758 60.346 62.100 0.007 0.000 0.951 70 T CB 1.602 70.466 68.868 -0.007 0.000 0.933 70 T HN -0.133 nan 8.240 nan 0.000 0.447 71 P HA 0.258 nan 4.420 nan 0.000 0.268 71 P C 1.134 178.383 177.300 -0.084 0.000 1.208 71 P CA 0.511 63.584 63.100 -0.045 0.000 0.777 71 P CB 0.298 31.980 31.700 -0.030 0.000 0.875 72 G N 1.116 109.869 108.800 -0.077 0.000 2.180 72 G HA2 -0.255 3.705 3.960 0.001 0.000 0.263 72 G HA3 -0.255 3.705 3.960 0.001 0.000 0.263 72 G C 0.512 175.325 174.900 -0.146 0.000 0.989 72 G CA 0.126 45.166 45.100 -0.100 0.000 0.692 72 G HN 0.876 nan 8.290 nan 0.000 0.526 73 A N -0.477 122.260 122.820 -0.138 0.000 2.566 73 A HA 0.514 4.834 4.320 0.001 0.000 0.245 73 A C 0.757 178.253 177.584 -0.148 0.000 1.056 73 A CA 0.877 52.816 52.037 -0.163 0.000 0.757 73 A CB 0.391 19.326 19.000 -0.107 0.000 0.979 73 A HN 1.331 nan 8.150 nan 0.000 0.508 74 V N 2.475 122.270 119.914 -0.197 0.000 2.732 74 V HA 0.445 4.566 4.120 0.001 0.000 0.310 74 V C 0.439 176.423 176.094 -0.185 0.000 1.053 74 V CA -0.883 61.314 62.300 -0.171 0.000 0.957 74 V CB 1.868 33.575 31.823 -0.195 0.000 1.018 74 V HN 0.881 nan 8.190 nan 0.000 0.452 75 N N 1.138 119.725 118.700 -0.189 0.000 2.696 75 N HA 0.349 5.090 4.740 0.001 0.000 0.308 75 N C 0.867 176.089 175.510 -0.481 0.000 1.915 75 N CA 0.262 53.179 53.050 -0.223 0.000 0.906 75 N CB 1.049 39.456 38.487 -0.134 0.000 1.284 75 N HN 0.792 nan 8.380 nan 0.000 0.488 76 A N -0.370 122.257 122.820 -0.323 0.000 1.986 76 A HA -0.162 4.159 4.320 0.001 0.000 0.220 76 A C 2.122 179.612 177.584 -0.157 0.000 1.171 76 A CA 1.331 53.222 52.037 -0.244 0.000 0.640 76 A CB -0.566 18.419 19.000 -0.024 0.000 0.811 76 A HN 0.594 nan 8.150 nan 0.000 0.451 77 c N -2.292 116.317 118.600 0.016 0.000 2.514 77 c HA 0.184 4.754 4.570 0.001 0.000 0.271 77 c C 0.701 174.833 174.090 0.071 0.000 1.399 77 c CA 0.292 56.685 56.329 0.106 0.000 1.765 77 c CB -1.709 40.910 42.510 0.181 0.000 1.893 77 c HN 0.806 nan 8.230 nan 0.000 0.531 78 H N -0.559 118.566 119.070 0.092 0.000 2.672 78 H HA -0.075 4.481 4.556 0.001 0.000 0.325 78 H C -0.788 174.564 175.328 0.040 0.000 1.158 78 H CA 0.636 56.715 56.048 0.052 0.000 1.134 78 H CB -1.676 28.113 29.762 0.044 0.000 1.553 78 H HN 0.474 nan 8.280 nan 0.000 0.419 79 L N -3.230 118.041 121.223 0.080 0.000 2.582 79 L HA 0.685 5.026 4.340 0.001 0.000 0.257 79 L C -0.059 176.813 176.870 0.004 0.000 0.974 79 L CA -1.043 53.827 54.840 0.050 0.000 0.851 79 L CB 1.805 43.894 42.059 0.051 0.000 1.424 79 L HN -0.011 nan 8.230 nan 0.000 0.412 80 S N -0.627 115.065 115.700 -0.013 0.000 2.576 80 S HA 0.174 4.644 4.470 0.001 0.000 0.276 80 S C 1.091 175.618 174.600 -0.122 0.000 1.339 80 S CA -0.372 57.793 58.200 -0.058 0.000 1.039 80 S CB 0.926 64.103 63.200 -0.038 0.000 0.902 80 S HN 0.829 nan 8.310 nan 0.000 0.516 81 c N 1.910 120.351 118.600 -0.265 0.000 2.432 81 c HA -0.071 4.500 4.570 0.001 0.000 0.280 81 c C 2.949 176.795 174.090 -0.406 0.000 1.353 81 c CA 0.801 56.794 56.329 -0.559 0.000 1.766 81 c CB -1.809 39.887 42.510 -1.356 0.000 1.924 81 c HN 1.042 nan 8.230 nan 0.000 0.509 82 S N 2.126 117.709 115.700 -0.195 0.000 2.399 82 S HA -0.106 4.365 4.470 0.001 0.000 0.231 82 S C 1.946 176.548 174.600 0.004 0.000 1.022 82 S CA 1.318 59.502 58.200 -0.027 0.000 0.983 82 S CB -0.527 62.677 63.200 0.006 0.000 0.803 82 S HN 0.627 nan 8.310 nan 0.000 0.480 83 A N 1.589 124.398 122.820 -0.018 0.000 2.125 83 A HA 0.220 4.541 4.320 0.001 0.000 0.219 83 A C 2.004 179.605 177.584 0.029 0.000 1.156 83 A CA 1.025 53.067 52.037 0.009 0.000 0.671 83 A CB -0.709 18.294 19.000 0.005 0.000 0.794 83 A HN 0.625 nan 8.150 nan 0.000 0.459 84 L N -1.144 120.098 121.223 0.032 0.000 2.611 84 L HA 0.238 4.578 4.340 0.001 0.000 0.229 84 L C 0.885 177.827 176.870 0.118 0.000 1.137 84 L CA -0.019 54.869 54.840 0.079 0.000 0.901 84 L CB -0.042 42.083 42.059 0.109 0.000 1.098 84 L HN 0.269 nan 8.230 nan 0.000 0.456 85 L N -0.510 120.781 121.223 0.114 0.000 2.910 85 L HA 0.227 4.567 4.340 0.001 0.000 0.252 85 L C 0.290 177.210 176.870 0.082 0.000 1.195 85 L CA -0.112 54.803 54.840 0.125 0.000 1.003 85 L CB 0.247 42.405 42.059 0.165 0.000 1.328 85 L HN 0.253 nan 8.230 nan 0.000 0.540 86 Q N -0.036 119.805 119.800 0.067 0.000 2.221 86 Q HA 0.135 4.476 4.340 0.001 0.000 0.242 86 Q C 0.229 176.265 176.000 0.060 0.000 0.940 86 Q CA -0.295 55.539 55.803 0.051 0.000 0.896 86 Q CB 1.525 30.287 28.738 0.040 0.000 1.226 86 Q HN -0.008 nan 8.270 nan 0.000 0.463 87 D N 0.395 120.817 120.400 0.038 0.000 2.178 87 D HA -0.118 4.523 4.640 0.001 0.000 0.202 87 D C 0.393 176.744 176.300 0.086 0.000 0.974 87 D CA 0.959 54.975 54.000 0.028 0.000 0.841 87 D CB 0.107 40.879 40.800 -0.047 0.000 0.953 87 D HN 0.365 nan 8.370 nan 0.000 0.478 88 N N 1.201 119.939 118.700 0.064 0.000 2.411 88 N HA 0.009 4.749 4.740 0.001 0.000 0.259 88 N C 0.763 176.319 175.510 0.076 0.000 1.103 88 N CA -0.138 52.956 53.050 0.075 0.000 0.954 88 N CB 0.405 38.914 38.487 0.037 0.000 1.085 88 N HN 0.144 nan 8.380 nan 0.000 0.485 89 I N 1.099 121.721 120.570 0.088 0.000 3.812 89 I HA 0.256 4.426 4.170 0.001 0.000 0.320 89 I C 1.368 177.478 176.117 -0.011 0.000 1.276 89 I CA -0.282 61.027 61.300 0.016 0.000 1.164 89 I CB -0.044 37.905 38.000 -0.085 0.000 1.009 89 I HN 0.342 nan 8.210 nan 0.000 0.431 90 A N 2.049 124.868 122.820 -0.002 0.000 1.873 90 A HA -0.246 4.074 4.320 0.001 0.000 0.218 90 A C 2.025 179.596 177.584 -0.021 0.000 1.193 90 A CA 2.327 54.351 52.037 -0.022 0.000 0.629 90 A CB -0.705 18.287 19.000 -0.013 0.000 0.826 90 A HN 0.515 nan 8.150 nan 0.000 0.447 91 D N -0.255 120.145 120.400 0.001 0.000 2.123 91 D HA -0.094 4.547 4.640 0.001 0.000 0.196 91 D C 2.285 178.600 176.300 0.024 0.000 0.992 91 D CA 1.527 55.534 54.000 0.012 0.000 0.833 91 D CB -0.310 40.504 40.800 0.024 0.000 0.954 91 D HN 0.436 nan 8.370 nan 0.000 0.455 92 A N 0.718 123.562 122.820 0.040 0.000 1.902 92 A HA -0.133 4.188 4.320 0.001 0.000 0.217 92 A C 2.579 180.227 177.584 0.107 0.000 1.181 92 A CA 1.097 53.192 52.037 0.097 0.000 0.623 92 A CB -0.767 18.282 19.000 0.082 0.000 0.818 92 A HN 0.136 nan 8.150 nan 0.000 0.443 93 V N -0.184 119.746 119.914 0.027 0.000 2.343 93 V HA -0.255 3.866 4.120 0.001 0.000 0.247 93 V C 3.052 179.020 176.094 -0.209 0.000 1.051 93 V CA 1.967 64.200 62.300 -0.113 0.000 1.036 93 V CB -1.076 30.639 31.823 -0.179 0.000 0.654 93 V HN 0.622 nan 8.190 nan 0.000 0.451 94 A N -1.497 121.246 122.820 -0.129 0.000 1.972 94 A HA -0.281 4.039 4.320 0.001 0.000 0.219 94 A C 2.374 179.908 177.584 -0.084 0.000 1.169 94 A CA 2.040 54.005 52.037 -0.119 0.000 0.635 94 A CB -1.033 17.934 19.000 -0.055 0.000 0.810 94 A HN 0.621 nan 8.150 nan 0.000 0.446 95 c N -1.058 117.520 118.600 -0.036 0.000 2.475 95 c HA 0.288 4.859 4.570 0.001 0.000 0.279 95 c C 3.122 177.161 174.090 -0.085 0.000 1.322 95 c CA 0.849 57.172 56.329 -0.011 0.000 1.734 95 c CB -1.204 41.344 42.510 0.063 0.000 2.005 95 c HN 0.665 nan 8.230 nan 0.000 0.495 96 A N 0.367 123.133 122.820 -0.089 0.000 1.930 96 A HA -0.145 4.175 4.320 0.001 0.000 0.217 96 A C 2.210 179.731 177.584 -0.105 0.000 1.175 96 A CA 1.578 53.548 52.037 -0.112 0.000 0.627 96 A CB -0.560 18.139 19.000 -0.502 0.000 0.815 96 A HN 0.735 nan 8.150 nan 0.000 0.443 97 K N -0.958 119.291 120.400 -0.252 0.000 2.211 97 K HA -0.139 4.182 4.320 0.001 0.000 0.203 97 K C 2.235 178.849 176.600 0.024 0.000 1.050 97 K CA 1.329 57.470 56.287 -0.243 0.000 0.945 97 K CB -0.054 32.100 32.500 -0.577 0.000 0.732 97 K HN 0.353 nan 8.250 nan 0.000 0.451 98 R N 1.129 121.598 120.500 -0.053 0.000 2.062 98 R HA -0.041 4.299 4.340 0.001 0.000 0.226 98 R C 1.843 178.036 176.300 -0.179 0.000 1.125 98 R CA 1.148 57.233 56.100 -0.025 0.000 0.966 98 R CB -0.705 29.608 30.300 0.021 0.000 0.861 98 R HN -0.098 nan 8.270 nan 0.000 0.433 99 V N 1.184 120.803 119.914 -0.492 0.000 2.252 99 V HA -0.264 3.857 4.120 0.001 0.000 0.249 99 V C 2.244 178.107 176.094 -0.386 0.000 1.056 99 V CA 2.065 63.817 62.300 -0.913 0.000 1.022 99 V CB -0.949 30.279 31.823 -0.991 0.000 0.641 99 V HN 0.449 nan 8.190 nan 0.000 0.445 100 V N -1.391 118.462 119.914 -0.102 0.000 3.444 100 V HA -0.003 4.118 4.120 0.001 0.000 0.271 100 V C 2.062 178.163 176.094 0.012 0.000 1.188 100 V CA 1.301 63.597 62.300 -0.007 0.000 1.168 100 V CB -1.073 30.833 31.823 0.138 0.000 0.810 100 V HN 0.441 nan 8.190 nan 0.000 0.500 101 R N -0.024 120.492 120.500 0.026 0.000 2.246 101 R HA 0.153 4.493 4.340 0.001 0.000 0.199 101 R C 0.340 176.655 176.300 0.025 0.000 0.984 101 R CA 0.277 56.401 56.100 0.040 0.000 1.015 101 R CB -0.034 30.316 30.300 0.084 0.000 0.930 101 R HN 0.513 nan 8.270 nan 0.000 0.475 102 D N 1.162 121.577 120.400 0.024 0.000 2.382 102 D HA 0.003 4.643 4.640 0.001 0.000 0.240 102 D C -1.544 174.751 176.300 -0.009 0.000 1.146 102 D CA -1.368 52.658 54.000 0.044 0.000 0.897 102 D CB 0.816 41.677 40.800 0.102 0.000 1.197 102 D HN -0.035 nan 8.370 nan 0.000 0.432 103 P HA -0.138 nan 4.420 nan 0.000 0.250 103 P C 0.398 177.675 177.300 -0.039 0.000 1.239 103 P CA 0.766 63.851 63.100 -0.025 0.000 0.756 103 P CB 0.446 32.135 31.700 -0.018 0.000 1.013 104 Q N 0.159 119.926 119.800 -0.054 0.000 2.423 104 Q HA 0.284 4.624 4.340 0.001 0.000 0.231 104 Q C 1.155 177.096 176.000 -0.098 0.000 0.894 104 Q CA 1.145 56.905 55.803 -0.072 0.000 0.938 104 Q CB 0.058 28.742 28.738 -0.090 0.000 1.079 104 Q HN 0.202 nan 8.270 nan 0.000 0.552 105 G N 1.067 109.796 108.800 -0.118 0.000 2.562 105 G HA2 -0.371 3.590 3.960 0.001 0.000 0.250 105 G HA3 -0.371 3.590 3.960 0.001 0.000 0.250 105 G C 0.609 175.386 174.900 -0.205 0.000 1.269 105 G CA -0.047 44.962 45.100 -0.151 0.000 0.919 105 G HN 0.547 nan 8.290 nan 0.000 0.574 106 I N 1.216 121.603 120.570 -0.304 0.000 2.916 106 I HA -0.004 4.166 4.170 0.001 0.000 0.267 106 I C 2.557 178.519 176.117 -0.258 0.000 1.263 106 I CA 1.215 62.301 61.300 -0.357 0.000 1.471 106 I CB -0.231 37.167 38.000 -1.003 0.000 1.089 106 I HN 0.492 nan 8.210 nan 0.000 0.468 107 R N 0.507 120.893 120.500 -0.191 0.000 2.339 107 R HA 0.010 4.351 4.340 0.001 0.000 0.199 107 R C 2.148 178.476 176.300 0.047 0.000 1.018 107 R CA 0.691 56.841 56.100 0.084 0.000 1.036 107 R CB -0.255 30.107 30.300 0.103 0.000 0.899 107 R HN 0.374 nan 8.270 nan 0.000 0.473 108 A N 0.988 123.737 122.820 -0.119 0.000 1.972 108 A HA -0.119 4.201 4.320 0.001 0.000 0.219 108 A C 0.460 177.899 177.584 -0.241 0.000 1.169 108 A CA 0.582 52.444 52.037 -0.291 0.000 0.635 108 A CB -0.158 18.459 19.000 -0.638 0.000 0.810 108 A HN 0.286 nan 8.150 nan 0.000 0.446 109 W N 0.062 121.378 121.300 0.027 0.000 2.331 109 W HA 0.371 5.031 4.660 -0.001 0.000 0.306 109 W C 0.794 177.402 176.519 0.149 0.000 1.162 109 W CA -0.782 56.621 57.345 0.098 0.000 1.232 109 W CB 1.073 30.599 29.460 0.109 0.000 1.235 109 W HN -0.006 nan 8.180 nan 0.000 0.479 110 V N 3.915 124.006 119.914 0.296 0.000 2.295 110 V HA -0.311 3.810 4.120 0.001 0.000 0.246 110 V C 2.326 178.526 176.094 0.177 0.000 1.049 110 V CA 2.605 65.022 62.300 0.194 0.000 1.024 110 V CB -1.134 30.765 31.823 0.126 0.000 0.648 110 V HN 0.736 nan 8.190 nan 0.000 0.447 111 A N -1.103 121.839 122.820 0.203 0.000 2.024 111 A HA -0.281 4.039 4.320 0.001 0.000 0.220 111 A C 1.919 179.536 177.584 0.055 0.000 1.164 111 A CA 1.883 53.983 52.037 0.105 0.000 0.643 111 A CB -0.852 18.249 19.000 0.167 0.000 0.806 111 A HN 0.770 nan 8.150 nan 0.000 0.451 112 W N 0.530 121.853 121.300 0.039 0.000 2.379 112 W HA -0.134 4.524 4.660 -0.003 0.000 0.307 112 W C 2.283 178.767 176.519 -0.059 0.000 1.200 112 W CA 1.810 59.144 57.345 -0.019 0.000 1.297 112 W CB -0.216 29.262 29.460 0.029 0.000 1.140 112 W HN 0.239 nan 8.180 nan 0.000 0.507 113 R N 0.088 120.631 120.500 0.072 0.000 2.091 113 R HA -0.193 4.148 4.340 0.001 0.000 0.238 113 R C 1.868 178.002 176.300 -0.277 0.000 1.136 113 R CA 1.935 57.955 56.100 -0.134 0.000 0.959 113 R CB -0.570 29.775 30.300 0.074 0.000 0.856 113 R HN 0.180 nan 8.270 nan 0.000 0.437 114 N N -0.245 118.325 118.700 -0.217 0.000 2.376 114 N HA -0.046 4.694 4.740 0.001 0.000 0.177 114 N C 1.112 176.382 175.510 -0.399 0.000 1.024 114 N CA 0.942 53.838 53.050 -0.256 0.000 0.893 114 N CB 0.233 38.609 38.487 -0.185 0.000 0.980 114 N HN 0.230 nan 8.380 nan 0.000 0.439 115 R N -1.312 118.862 120.500 -0.543 0.000 2.394 115 R HA 0.331 4.672 4.340 0.001 0.000 0.220 115 R C 0.956 176.910 176.300 -0.577 0.000 0.887 115 R CA 0.200 55.846 56.100 -0.758 0.000 1.034 115 R CB 0.283 29.674 30.300 -1.515 0.000 1.179 115 R HN 0.199 nan 8.270 nan 0.000 0.561 116 c N 0.246 118.455 118.600 -0.652 0.000 2.553 116 c HA 0.165 4.736 4.570 0.001 0.000 0.447 116 c C 1.229 174.868 174.090 -0.751 0.000 1.351 116 c CA -0.378 55.578 56.329 -0.621 0.000 2.354 116 c CB 0.018 42.090 42.510 -0.730 0.000 2.905 116 c HN 0.382 nan 8.230 nan 0.000 0.554 117 Q N 2.093 121.176 119.800 -1.195 0.000 2.269 117 Q HA 0.010 4.351 4.340 0.001 0.000 0.300 117 Q C 0.184 175.939 176.000 -0.408 0.000 1.070 117 Q CA 1.025 56.264 55.803 -0.940 0.000 0.957 117 Q CB -0.185 27.994 28.738 -0.932 0.000 1.131 117 Q HN 0.666 nan 8.270 nan 0.000 0.377 118 N N 1.468 120.030 118.700 -0.231 0.000 2.909 118 N HA -0.238 4.503 4.740 0.001 0.000 0.242 118 N C -0.802 174.649 175.510 -0.097 0.000 0.975 118 N CA 0.713 53.691 53.050 -0.121 0.000 0.921 118 N CB -0.383 38.037 38.487 -0.111 0.000 1.112 118 N HN 0.524 nan 8.380 nan 0.000 0.581 119 R N 0.519 120.951 120.500 -0.113 0.000 2.782 119 R HA 0.302 4.642 4.340 0.001 0.000 0.258 119 R C -0.596 175.704 176.300 -0.000 0.000 1.055 119 R CA -0.762 55.301 56.100 -0.062 0.000 1.065 119 R CB 0.720 30.970 30.300 -0.084 0.000 1.172 119 R HN -0.017 nan 8.270 nan 0.000 0.510 120 D N 1.433 121.845 120.400 0.020 0.000 2.343 120 D HA 0.063 4.704 4.640 0.001 0.000 0.255 120 D C 0.202 176.563 176.300 0.100 0.000 1.187 120 D CA 0.162 54.188 54.000 0.043 0.000 0.875 120 D CB 1.256 42.067 40.800 0.018 0.000 1.136 120 D HN 0.354 nan 8.370 nan 0.000 0.469 121 V N 1.814 121.820 119.914 0.154 0.000 3.070 121 V HA 0.332 4.452 4.120 0.001 0.000 0.345 121 V C 1.670 177.921 176.094 0.262 0.000 1.403 121 V CA -0.380 62.120 62.300 0.333 0.000 1.155 121 V CB 0.052 32.116 31.823 0.402 0.000 1.140 121 V HN 0.280 nan 8.190 nan 0.000 0.505 122 R N 1.584 122.143 120.500 0.098 0.000 2.148 122 R HA -0.074 4.266 4.340 0.001 0.000 0.223 122 R C 2.428 178.730 176.300 0.005 0.000 1.088 122 R CA 1.828 57.967 56.100 0.066 0.000 0.985 122 R CB -0.184 30.139 30.300 0.038 0.000 0.880 122 R HN 0.884 nan 8.270 nan 0.000 0.451 123 Q N -0.689 119.032 119.800 -0.132 0.000 2.170 123 Q HA -0.216 4.124 4.340 0.001 0.000 0.203 123 Q C 0.932 176.814 176.000 -0.196 0.000 0.976 123 Q CA 1.511 57.181 55.803 -0.222 0.000 0.858 123 Q CB -0.389 28.121 28.738 -0.379 0.000 0.907 123 Q HN 0.383 nan 8.270 nan 0.000 0.433 124 Y N 1.264 121.626 120.300 0.103 0.000 2.421 124 Y HA -0.065 4.485 4.550 -0.000 0.000 0.292 124 Y C 2.070 178.022 175.900 0.087 0.000 1.136 124 Y CA 1.093 59.268 58.100 0.124 0.000 1.255 124 Y CB 0.266 38.826 38.460 0.166 0.000 0.991 124 Y HN 0.250 nan 8.280 nan 0.000 0.552 125 V N -3.997 116.025 119.914 0.179 0.000 3.330 125 V HA 0.265 4.385 4.120 0.001 0.000 0.309 125 V C 0.190 176.324 176.094 0.066 0.000 1.481 125 V CA -0.504 61.867 62.300 0.118 0.000 1.068 125 V CB -0.024 31.877 31.823 0.129 0.000 0.935 125 V HN -0.116 nan 8.190 nan 0.000 0.453 126 Q N 2.491 122.317 119.800 0.043 0.000 2.244 126 Q HA 0.368 4.709 4.340 0.001 0.000 0.278 126 Q C 1.254 177.265 176.000 0.019 0.000 1.093 126 Q CA 1.418 57.235 55.803 0.022 0.000 0.916 126 Q CB 0.475 29.214 28.738 0.002 0.000 1.159 126 Q HN 1.113 nan 8.270 nan 0.000 0.384 127 G N 2.814 111.625 108.800 0.019 0.000 2.298 127 G HA2 -0.264 3.696 3.960 0.001 0.000 0.287 127 G HA3 -0.264 3.696 3.960 0.001 0.000 0.287 127 G C 0.479 175.388 174.900 0.015 0.000 1.075 127 G CA 0.101 45.210 45.100 0.015 0.000 0.960 127 G HN 0.705 nan 8.290 nan 0.000 0.502 128 c N -0.730 117.881 118.600 0.019 0.000 3.392 128 c HA 0.613 5.184 4.570 0.001 0.000 0.301 128 c C 2.075 176.174 174.090 0.015 0.000 1.354 128 c CA 0.216 56.554 56.329 0.015 0.000 1.732 128 c CB -0.304 42.216 42.510 0.017 0.000 2.269 128 c HN 2.207 nan 8.230 nan 0.000 0.673 129 G N 1.895 110.705 108.800 0.017 0.000 2.225 129 G HA2 -0.121 3.840 3.960 0.001 0.000 0.264 129 G HA3 -0.121 3.840 3.960 0.001 0.000 0.264 129 G C -0.108 174.803 174.900 0.018 0.000 1.060 129 G CA 0.700 45.809 45.100 0.016 0.000 0.833 129 G HN 1.104 nan 8.290 nan 0.000 0.498 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 4.121 4.120 0.001 0.000 0.244 130 V CA 0.000 62.318 62.300 0.029 0.000 1.235 130 V CB 0.000 31.843 31.823 0.033 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556