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 1lz6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAANAcHLS 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 0.000 176.567 176.600 -0.055 0.000 0.988 1 K CA 0.000 56.223 56.287 -0.106 0.000 0.838 1 K CB 0.000 32.354 32.500 -0.243 0.000 1.064 2 V N 4.875 124.749 119.914 -0.065 0.000 2.311 2 V HA 0.413 4.535 4.120 0.003 0.000 0.275 2 V C -0.326 175.774 176.094 0.010 0.000 1.022 2 V CA -0.548 61.774 62.300 0.036 0.000 0.830 2 V CB 0.117 31.963 31.823 0.038 0.000 1.012 2 V HN 0.551 nan 8.190 nan 0.000 0.452 3 F N 2.659 122.615 119.950 0.010 0.000 2.410 3 F HA 0.292 4.820 4.527 0.003 0.000 0.334 3 F C 0.954 176.724 175.800 -0.051 0.000 1.134 3 F CA 0.069 58.037 58.000 -0.053 0.000 1.227 3 F CB 0.630 39.546 39.000 -0.139 0.000 1.194 3 F HN 0.447 nan 8.300 nan 0.000 0.571 4 E N 2.864 123.136 120.200 0.121 0.000 2.319 4 E HA 0.140 4.492 4.350 0.003 0.000 0.268 4 E C 1.050 177.608 176.600 -0.070 0.000 1.050 4 E CA -0.465 55.963 56.400 0.046 0.000 0.878 4 E CB 1.118 30.832 29.700 0.024 0.000 1.066 4 E HN 0.724 nan 8.360 nan 0.000 0.406 5 R N 2.517 122.956 120.500 -0.102 0.000 2.103 5 R HA -0.193 4.149 4.340 0.003 0.000 0.234 5 R C 2.042 178.243 176.300 -0.165 0.000 1.132 5 R CA 2.587 58.544 56.100 -0.239 0.000 0.925 5 R CB -0.572 29.722 30.300 -0.011 0.000 0.842 5 R HN 0.683 nan 8.270 nan 0.000 0.430 6 c N 0.557 119.122 118.600 -0.059 0.000 2.432 6 c HA -0.021 4.551 4.570 0.003 0.000 0.280 6 c C 2.537 176.611 174.090 -0.026 0.000 1.353 6 c CA 0.643 56.952 56.329 -0.033 0.000 1.766 6 c CB -0.821 41.685 42.510 -0.007 0.000 1.924 6 c HN 0.657 nan 8.230 nan 0.000 0.509 7 E N 0.853 121.052 120.200 -0.001 0.000 2.077 7 E HA -0.237 4.115 4.350 0.003 0.000 0.193 7 E C 2.072 178.711 176.600 0.064 0.000 0.989 7 E CA 1.140 57.578 56.400 0.062 0.000 0.800 7 E CB -0.200 29.569 29.700 0.116 0.000 0.746 7 E HN 0.525 nan 8.360 nan 0.000 0.452 8 L N 1.049 122.245 121.223 -0.045 0.000 2.046 8 L HA -0.080 4.262 4.340 0.003 0.000 0.208 8 L C 2.353 179.073 176.870 -0.250 0.000 1.077 8 L CA 2.195 56.821 54.840 -0.356 0.000 0.747 8 L CB -0.773 40.888 42.059 -0.663 0.000 0.896 8 L HN 0.185 nan 8.230 nan 0.000 0.432 9 A N -0.247 122.476 122.820 -0.162 0.000 1.883 9 A HA -0.256 4.066 4.320 0.003 0.000 0.217 9 A C 2.445 179.998 177.584 -0.052 0.000 1.186 9 A CA 2.083 54.073 52.037 -0.078 0.000 0.624 9 A CB -0.613 18.368 19.000 -0.032 0.000 0.822 9 A HN 0.521 nan 8.150 nan 0.000 0.444 10 R N -1.133 119.344 120.500 -0.038 0.000 2.092 10 R HA -0.075 4.267 4.340 0.003 0.000 0.231 10 R C 2.307 178.590 176.300 -0.028 0.000 1.119 10 R CA 1.738 57.827 56.100 -0.018 0.000 0.970 10 R CB -0.678 29.621 30.300 -0.001 0.000 0.864 10 R HN 0.577 nan 8.270 nan 0.000 0.440 11 T N 1.734 116.263 114.554 -0.042 0.000 2.708 11 T HA -0.085 4.268 4.350 0.003 0.000 0.266 11 T C 1.916 176.558 174.700 -0.096 0.000 1.037 11 T CA 1.039 63.109 62.100 -0.051 0.000 1.146 11 T CB -0.184 68.656 68.868 -0.047 0.000 0.865 11 T HN 0.124 nan 8.240 nan 0.000 0.435 12 L N 0.801 121.940 121.223 -0.139 0.000 2.079 12 L HA -0.125 4.217 4.340 0.003 0.000 0.210 12 L C 2.712 179.515 176.870 -0.111 0.000 1.081 12 L CA 1.393 56.142 54.840 -0.151 0.000 0.752 12 L CB -0.552 41.419 42.059 -0.146 0.000 0.896 12 L HN 0.258 nan 8.230 nan 0.000 0.433 13 K N 0.565 120.928 120.400 -0.060 0.000 2.032 13 K HA -0.237 4.085 4.320 0.003 0.000 0.209 13 K C 2.351 178.932 176.600 -0.032 0.000 1.048 13 K CA 1.496 57.766 56.287 -0.028 0.000 0.927 13 K CB -0.088 32.409 32.500 -0.005 0.000 0.712 13 K HN 0.089 nan 8.250 nan 0.000 0.441 14 R N 0.360 120.839 120.500 -0.034 0.000 2.120 14 R HA -0.052 4.290 4.340 0.003 0.000 0.234 14 R C 1.922 178.197 176.300 -0.042 0.000 1.123 14 R CA 1.186 57.269 56.100 -0.028 0.000 0.975 14 R CB -0.094 30.194 30.300 -0.019 0.000 0.866 14 R HN 0.277 nan 8.270 nan 0.000 0.446 15 L N -0.538 120.642 121.223 -0.071 0.000 2.599 15 L HA 0.162 4.504 4.340 0.003 0.000 0.230 15 L C 0.955 177.752 176.870 -0.121 0.000 1.141 15 L CA 0.452 55.232 54.840 -0.099 0.000 0.877 15 L CB 0.300 42.284 42.059 -0.126 0.000 1.009 15 L HN 0.472 nan 8.230 nan 0.000 0.447 16 G N -0.304 108.447 108.800 -0.083 0.000 2.160 16 G HA2 -0.278 3.684 3.960 0.003 0.000 0.244 16 G HA3 -0.278 3.684 3.960 0.003 0.000 0.244 16 G C 0.766 175.630 174.900 -0.060 0.000 1.022 16 G CA 0.195 45.268 45.100 -0.045 0.000 0.741 16 G HN 0.148 nan 8.290 nan 0.000 0.508 17 M N 0.033 119.543 119.600 -0.151 0.000 2.506 17 M HA 0.113 4.595 4.480 0.003 0.000 0.260 17 M C 0.925 177.280 176.300 0.093 0.000 1.104 17 M CA 0.328 55.482 55.300 -0.244 0.000 1.112 17 M CB -0.492 31.715 32.600 -0.656 0.000 1.401 17 M HN 0.279 nan 8.290 nan 0.000 0.473 18 D N 1.245 121.709 120.400 0.108 0.000 2.349 18 D HA 0.289 4.931 4.640 0.003 0.000 0.266 18 D C 1.161 177.571 176.300 0.184 0.000 1.293 18 D CA 1.319 55.422 54.000 0.172 0.000 0.926 18 D CB 0.001 40.865 40.800 0.106 0.000 1.090 18 D HN 0.565 nan 8.370 nan 0.000 0.502 19 G N 3.545 112.480 108.800 0.224 0.000 2.157 19 G HA2 -0.330 3.632 3.960 0.003 0.000 0.248 19 G HA3 -0.330 3.632 3.960 0.003 0.000 0.248 19 G C 0.238 175.225 174.900 0.146 0.000 0.979 19 G CA 0.050 45.238 45.100 0.146 0.000 0.650 19 G HN 0.591 nan 8.290 nan 0.000 0.529 20 Y N 2.434 122.842 120.300 0.179 0.000 2.729 20 Y HA 0.331 4.883 4.550 0.004 0.000 0.331 20 Y C 1.578 177.561 175.900 0.139 0.000 1.208 20 Y CA 0.550 58.743 58.100 0.155 0.000 1.521 20 Y CB 0.303 38.865 38.460 0.171 0.000 1.233 20 Y HN 0.345 nan 8.280 nan 0.000 0.539 21 R N 4.168 124.352 120.500 -0.525 0.000 3.502 21 R HA -0.224 4.118 4.340 0.003 0.000 0.266 21 R C 0.992 177.213 176.300 -0.131 0.000 1.077 21 R CA 1.026 56.934 56.100 -0.320 0.000 0.718 21 R CB -2.073 28.076 30.300 -0.251 0.000 1.120 21 R HN 1.394 nan 8.270 nan 0.000 0.457 22 G N -0.534 108.214 108.800 -0.087 0.000 2.143 22 G HA2 -0.314 3.648 3.960 0.003 0.000 0.249 22 G HA3 -0.314 3.648 3.960 0.003 0.000 0.249 22 G C 0.212 175.084 174.900 -0.048 0.000 0.981 22 G CA 0.304 45.372 45.100 -0.054 0.000 0.665 22 G HN 0.413 nan 8.290 nan 0.000 0.528 23 I N 2.443 122.997 120.570 -0.027 0.000 2.312 23 I HA 0.406 4.578 4.170 0.003 0.000 0.290 23 I C 1.124 177.253 176.117 0.020 0.000 1.008 23 I CA -0.381 60.838 61.300 -0.136 0.000 1.226 23 I CB 1.558 39.270 38.000 -0.481 0.000 1.371 23 I HN 0.305 nan 8.210 nan 0.000 0.468 24 S N 5.427 121.131 115.700 0.007 0.000 2.573 24 S HA 0.054 4.526 4.470 0.003 0.000 0.277 24 S C 1.001 175.719 174.600 0.195 0.000 1.346 24 S CA -0.615 57.646 58.200 0.102 0.000 1.034 24 S CB 1.115 64.364 63.200 0.082 0.000 0.879 24 S HN 0.640 nan 8.310 nan 0.000 0.528 25 L N 2.541 123.916 121.223 0.253 0.000 2.079 25 L HA -0.014 4.328 4.340 0.003 0.000 0.210 25 L C 2.611 179.626 176.870 0.242 0.000 1.081 25 L CA 2.401 57.422 54.840 0.302 0.000 0.752 25 L CB -1.433 40.734 42.059 0.179 0.000 0.896 25 L HN 0.962 nan 8.230 nan 0.000 0.433 26 A N -0.667 122.260 122.820 0.178 0.000 1.940 26 A HA -0.228 4.094 4.320 0.003 0.000 0.219 26 A C 2.145 179.812 177.584 0.138 0.000 1.176 26 A CA 1.920 54.067 52.037 0.183 0.000 0.631 26 A CB -0.758 18.358 19.000 0.193 0.000 0.814 26 A HN 0.646 nan 8.150 nan 0.000 0.446 27 N N -1.172 117.587 118.700 0.098 0.000 2.142 27 N HA -0.168 4.574 4.740 0.003 0.000 0.186 27 N C 1.649 177.154 175.510 -0.008 0.000 1.023 27 N CA 1.424 54.521 53.050 0.078 0.000 0.852 27 N CB -0.339 38.166 38.487 0.030 0.000 0.998 27 N HN 0.772 nan 8.380 nan 0.000 0.424 28 W N 1.334 122.637 121.300 0.005 0.000 2.363 28 W HA -0.002 4.660 4.660 0.003 0.000 0.296 28 W C 2.470 179.007 176.519 0.031 0.000 1.212 28 W CA 0.240 57.555 57.345 -0.050 0.000 1.260 28 W CB -0.120 29.301 29.460 -0.064 0.000 1.131 28 W HN 0.012 nan 8.180 nan 0.000 0.530 29 M N -0.896 118.851 119.600 0.246 0.000 2.086 29 M HA -0.203 4.279 4.480 0.003 0.000 0.261 29 M C 2.242 178.520 176.300 -0.036 0.000 1.067 29 M CA 1.296 56.690 55.300 0.157 0.000 1.116 29 M CB -1.941 30.762 32.600 0.171 0.000 1.348 29 M HN 0.185 nan 8.290 nan 0.000 0.407 30 c N 0.768 119.177 118.600 -0.319 0.000 2.413 30 c HA -0.179 4.393 4.570 0.003 0.000 0.276 30 c C 2.854 176.907 174.090 -0.061 0.000 1.248 30 c CA 1.031 56.997 56.329 -0.605 0.000 1.742 30 c CB -1.278 40.944 42.510 -0.479 0.000 2.017 30 c HN 0.537 nan 8.230 nan 0.000 0.481 31 L N 2.012 123.277 121.223 0.070 0.000 1.994 31 L HA 0.030 4.373 4.340 0.003 0.000 0.208 31 L C 2.685 179.608 176.870 0.089 0.000 1.071 31 L CA 2.751 57.641 54.840 0.082 0.000 0.745 31 L CB -0.988 41.012 42.059 -0.098 0.000 0.892 31 L HN 0.340 nan 8.230 nan 0.000 0.431 32 A N -0.609 122.315 122.820 0.173 0.000 1.940 32 A HA -0.248 4.074 4.320 0.003 0.000 0.219 32 A C 2.438 179.977 177.584 -0.074 0.000 1.176 32 A CA 1.957 54.051 52.037 0.095 0.000 0.631 32 A CB -0.723 18.358 19.000 0.135 0.000 0.814 32 A HN 0.477 nan 8.150 nan 0.000 0.446 33 K N -0.937 119.354 120.400 -0.183 0.000 2.009 33 K HA -0.203 4.119 4.320 0.003 0.000 0.210 33 K C 1.801 178.044 176.600 -0.594 0.000 1.049 33 K CA 1.920 57.786 56.287 -0.702 0.000 0.929 33 K CB -0.363 31.770 32.500 -0.610 0.000 0.714 33 K HN 0.707 nan 8.250 nan 0.000 0.440 34 W N 1.254 122.462 121.300 -0.153 0.000 2.518 34 W HA -0.006 4.655 4.660 0.002 0.000 0.273 34 W C 2.283 178.770 176.519 -0.053 0.000 1.247 34 W CA -0.076 57.218 57.345 -0.086 0.000 1.288 34 W CB 0.178 29.603 29.460 -0.057 0.000 1.107 34 W HN 0.122 nan 8.180 nan 0.000 0.586 35 E N -0.268 120.003 120.200 0.119 0.000 2.076 35 E HA -0.105 4.247 4.350 0.003 0.000 0.190 35 E C 2.039 178.666 176.600 0.045 0.000 0.979 35 E CA 1.833 58.295 56.400 0.104 0.000 0.807 35 E CB -0.420 29.334 29.700 0.089 0.000 0.761 35 E HN 0.311 nan 8.360 nan 0.000 0.454 36 S N -2.422 113.257 115.700 -0.034 0.000 2.679 36 S HA 0.313 4.785 4.470 0.003 0.000 0.258 36 S C 1.308 175.839 174.600 -0.115 0.000 1.068 36 S CA 0.516 58.687 58.200 -0.047 0.000 1.115 36 S CB 1.094 64.278 63.200 -0.027 0.000 1.078 36 S HN 0.236 nan 8.310 nan 0.000 0.603 37 G N 1.286 109.925 108.800 -0.268 0.000 2.198 37 G HA2 -0.267 3.695 3.960 0.003 0.000 0.257 37 G HA3 -0.267 3.695 3.960 0.003 0.000 0.257 37 G C 0.205 174.944 174.900 -0.269 0.000 1.042 37 G CA -0.029 44.825 45.100 -0.410 0.000 0.791 37 G HN 0.884 nan 8.290 nan 0.000 0.502 38 Y N -2.964 117.295 120.300 -0.069 0.000 4.032 38 Y HA -0.186 4.367 4.550 0.005 0.000 0.230 38 Y C 0.793 176.716 175.900 0.038 0.000 1.202 38 Y CA 0.377 58.454 58.100 -0.039 0.000 1.878 38 Y CB -2.214 36.255 38.460 0.014 0.000 1.586 38 Y HN 0.647 nan 8.280 nan 0.000 0.673 39 N N 0.825 119.590 118.700 0.109 0.000 2.457 39 N HA 0.272 5.014 4.740 0.003 0.000 0.250 39 N C 1.052 176.601 175.510 0.066 0.000 0.982 39 N CA 0.427 53.529 53.050 0.087 0.000 0.941 39 N CB 1.138 39.650 38.487 0.040 0.000 1.120 39 N HN 0.266 nan 8.380 nan 0.000 0.505 40 T N 0.966 115.578 114.554 0.095 0.000 2.962 40 T HA -0.145 4.207 4.350 0.003 0.000 0.270 40 T C 1.309 176.052 174.700 0.071 0.000 1.088 40 T CA 0.905 63.051 62.100 0.076 0.000 1.127 40 T CB -0.082 68.851 68.868 0.109 0.000 0.883 40 T HN 0.684 nan 8.240 nan 0.000 0.493 41 R N 1.214 121.752 120.500 0.062 0.000 2.359 41 R HA 0.625 4.967 4.340 0.003 0.000 0.231 41 R C 0.766 177.108 176.300 0.069 0.000 0.913 41 R CA -0.100 56.041 56.100 0.068 0.000 1.075 41 R CB -0.173 30.157 30.300 0.050 0.000 1.087 41 R HN 0.309 nan 8.270 nan 0.000 0.515 42 A N 1.633 124.489 122.820 0.060 0.000 2.511 42 A HA 0.314 4.636 4.320 0.003 0.000 0.242 42 A C 0.142 177.756 177.584 0.050 0.000 1.069 42 A CA 0.482 52.548 52.037 0.047 0.000 0.763 42 A CB 0.233 19.255 19.000 0.037 0.000 1.001 42 A HN 0.553 nan 8.150 nan 0.000 0.498 43 T N -0.318 114.243 114.554 0.012 0.000 2.916 43 T HA 0.616 4.968 4.350 0.003 0.000 0.305 43 T C -0.956 173.720 174.700 -0.040 0.000 1.119 43 T CA -0.863 61.197 62.100 -0.068 0.000 1.008 43 T CB 1.540 70.336 68.868 -0.121 0.000 1.129 43 T HN 0.777 nan 8.240 nan 0.000 0.480 44 N N 0.740 119.400 118.700 -0.068 0.000 2.500 44 N HA 0.389 5.131 4.740 0.003 0.000 0.291 44 N C -1.897 173.624 175.510 0.018 0.000 1.092 44 N CA -0.699 52.354 53.050 0.004 0.000 0.890 44 N CB 1.334 39.837 38.487 0.027 0.000 1.466 44 N HN 0.776 nan 8.380 nan 0.000 0.507 45 Y N 3.231 123.492 120.300 -0.066 0.000 2.304 45 Y HA 0.443 4.994 4.550 0.002 0.000 0.328 45 Y C -0.565 175.325 175.900 -0.016 0.000 1.123 45 Y CA -0.542 57.527 58.100 -0.051 0.000 1.218 45 Y CB 0.751 39.189 38.460 -0.036 0.000 1.207 45 Y HN 0.490 nan 8.280 nan 0.000 0.495 46 N N 6.019 124.330 118.700 -0.648 0.000 2.589 46 N HA 0.237 4.979 4.740 0.003 0.000 0.232 46 N C 0.547 175.547 175.510 -0.850 0.000 1.015 46 N CA 0.358 53.107 53.050 -0.502 0.000 0.931 46 N CB 1.600 39.937 38.487 -0.250 0.000 1.150 46 N HN 0.886 nan 8.380 nan 0.000 0.512 47 A N 2.178 124.603 122.820 -0.658 0.000 1.986 47 A HA -0.137 4.185 4.320 0.003 0.000 0.220 47 A C 2.121 179.583 177.584 -0.202 0.000 1.171 47 A CA 2.048 53.864 52.037 -0.369 0.000 0.640 47 A CB -0.745 18.240 19.000 -0.024 0.000 0.811 47 A HN 0.609 nan 8.150 nan 0.000 0.451 48 G N 0.296 108.993 108.800 -0.172 0.000 2.440 48 G HA2 -0.246 3.717 3.960 0.003 0.000 0.218 48 G HA3 -0.246 3.717 3.960 0.003 0.000 0.218 48 G C 1.033 175.883 174.900 -0.084 0.000 1.154 48 G CA 1.556 46.600 45.100 -0.093 0.000 0.767 48 G HN 0.734 nan 8.290 nan 0.000 0.552 49 D N -2.188 118.137 120.400 -0.124 0.000 2.527 49 D HA 0.075 4.717 4.640 0.003 0.000 0.224 49 D C 1.040 177.289 176.300 -0.086 0.000 1.217 49 D CA -0.452 53.499 54.000 -0.083 0.000 0.819 49 D CB -0.202 40.561 40.800 -0.062 0.000 1.061 49 D HN 0.280 nan 8.370 nan 0.000 0.515 50 R N -0.069 120.343 120.500 -0.146 0.000 3.878 50 R HA -0.135 4.208 4.340 0.003 0.000 0.330 50 R C -0.151 176.164 176.300 0.025 0.000 1.186 50 R CA 0.992 57.071 56.100 -0.035 0.000 0.885 50 R CB -2.702 27.648 30.300 0.084 0.000 1.377 50 R HN 0.497 nan 8.270 nan 0.000 0.523 51 S N -1.084 114.554 115.700 -0.103 0.000 2.722 51 S HA 0.741 5.214 4.470 0.003 0.000 0.292 51 S C 0.138 174.735 174.600 -0.006 0.000 1.135 51 S CA -0.584 57.612 58.200 -0.007 0.000 1.003 51 S CB 2.691 65.871 63.200 -0.034 0.000 1.067 51 S HN 0.095 nan 8.310 nan 0.000 0.546 52 T N 1.446 116.047 114.554 0.077 0.000 2.893 52 T HA 0.483 4.835 4.350 0.003 0.000 0.293 52 T C -1.689 172.965 174.700 -0.077 0.000 1.027 52 T CA -0.745 61.326 62.100 -0.048 0.000 0.988 52 T CB 1.352 70.088 68.868 -0.219 0.000 1.043 52 T HN 0.618 nan 8.240 nan 0.000 0.461 53 D N 1.935 122.255 120.400 -0.132 0.000 2.274 53 D HA 0.342 4.984 4.640 0.003 0.000 0.239 53 D C -0.903 175.326 176.300 -0.118 0.000 1.104 53 D CA -0.015 54.001 54.000 0.026 0.000 0.840 53 D CB 1.016 41.879 40.800 0.105 0.000 1.100 53 D HN 0.437 nan 8.370 nan 0.000 0.477 54 Y N 0.587 120.997 120.300 0.183 0.000 2.364 54 Y HA 0.502 5.055 4.550 0.005 0.000 0.340 54 Y C 1.216 177.204 175.900 0.146 0.000 0.975 54 Y CA -0.321 57.870 58.100 0.151 0.000 1.089 54 Y CB 2.093 40.638 38.460 0.141 0.000 1.192 54 Y HN 0.646 nan 8.280 nan 0.000 0.454 55 G N 1.974 110.925 108.800 0.251 0.000 2.681 55 G HA2 -0.296 3.666 3.960 0.003 0.000 0.220 55 G HA3 -0.296 3.666 3.960 0.003 0.000 0.220 55 G C 0.588 175.523 174.900 0.058 0.000 1.353 55 G CA -0.082 45.107 45.100 0.148 0.000 0.872 55 G HN 0.826 nan 8.290 nan 0.000 0.557 56 I N -0.914 119.610 120.570 -0.077 0.000 2.335 56 I HA -0.004 4.168 4.170 0.003 0.000 0.251 56 I C 2.003 177.913 176.117 -0.345 0.000 1.129 56 I CA 1.927 63.057 61.300 -0.284 0.000 1.402 56 I CB -0.138 37.554 38.000 -0.513 0.000 1.069 56 I HN 0.373 nan 8.210 nan 0.000 0.424 57 F N 0.642 120.624 119.950 0.053 0.000 2.695 57 F HA 0.232 4.762 4.527 0.004 0.000 0.303 57 F C 0.652 176.560 175.800 0.179 0.000 1.091 57 F CA -0.502 57.501 58.000 0.005 0.000 1.300 57 F CB -0.261 38.737 39.000 -0.004 0.000 1.071 57 F HN -0.013 nan 8.300 nan 0.000 0.578 58 Q N 1.193 121.193 119.800 0.334 0.000 2.447 58 Q HA -0.211 4.131 4.340 0.003 0.000 0.348 58 Q C -0.245 176.057 176.000 0.503 0.000 1.421 58 Q CA 0.625 56.641 55.803 0.355 0.000 0.978 58 Q CB -1.752 27.158 28.738 0.288 0.000 1.191 58 Q HN 0.466 nan 8.270 nan 0.000 0.371 59 I N 1.176 122.036 120.570 0.482 0.000 2.416 59 I HA 0.098 4.270 4.170 0.003 0.000 0.288 59 I C 1.239 177.633 176.117 0.461 0.000 1.051 59 I CA -0.118 61.447 61.300 0.443 0.000 1.375 59 I CB 0.680 38.902 38.000 0.369 0.000 1.407 59 I HN 0.189 nan 8.210 nan 0.000 0.516 60 N N 3.833 122.827 118.700 0.489 0.000 2.514 60 N HA 0.016 4.758 4.740 0.003 0.000 0.277 60 N C 1.021 176.787 175.510 0.426 0.000 1.126 60 N CA -0.089 53.228 53.050 0.445 0.000 0.978 60 N CB 1.353 40.077 38.487 0.393 0.000 1.106 60 N HN 0.697 nan 8.380 nan 0.000 0.461 61 S N 3.342 119.235 115.700 0.322 0.000 2.481 61 S HA -0.102 4.370 4.470 0.003 0.000 0.231 61 S C 1.754 176.336 174.600 -0.030 0.000 0.996 61 S CA 0.408 58.735 58.200 0.212 0.000 0.942 61 S CB -0.006 63.375 63.200 0.302 0.000 0.768 61 S HN 0.678 nan 8.310 nan 0.000 0.520 62 R N 0.111 120.484 120.500 -0.212 0.000 2.081 62 R HA -0.074 4.268 4.340 0.003 0.000 0.235 62 R C 1.327 177.124 176.300 -0.838 0.000 1.131 62 R CA 1.846 57.583 56.100 -0.605 0.000 0.960 62 R CB -0.178 29.539 30.300 -0.970 0.000 0.856 62 R HN 0.625 nan 8.270 nan 0.000 0.436 63 Y N -3.242 116.832 120.300 -0.377 0.000 2.609 63 Y HA 0.132 4.684 4.550 0.003 0.000 0.281 63 Y C 1.541 176.957 175.900 -0.808 0.000 1.132 63 Y CA -0.247 57.383 58.100 -0.783 0.000 1.264 63 Y CB -0.347 37.176 38.460 -1.561 0.000 1.325 63 Y HN 0.036 nan 8.280 nan 0.000 0.514 64 W N 0.328 121.705 121.300 0.128 0.000 2.539 64 W HA 0.229 4.891 4.660 0.003 0.000 0.281 64 W C 0.630 177.151 176.519 0.003 0.000 1.220 64 W CA 0.237 57.614 57.345 0.053 0.000 1.332 64 W CB -0.162 29.348 29.460 0.082 0.000 1.095 64 W HN 0.026 nan 8.180 nan 0.000 0.571 65 c N -0.592 118.114 118.600 0.176 0.000 3.154 65 c HA 0.665 5.237 4.570 0.003 0.000 0.312 65 c C -0.569 173.523 174.090 0.003 0.000 1.349 65 c CA -1.421 54.946 56.329 0.063 0.000 1.518 65 c CB 0.973 43.503 42.510 0.033 0.000 1.934 65 c HN 0.184 nan 8.230 nan 0.000 0.462 66 N N 0.786 119.471 118.700 -0.025 0.000 2.419 66 N HA 0.478 5.221 4.740 0.003 0.000 0.277 66 N C -0.001 175.480 175.510 -0.049 0.000 1.006 66 N CA -0.076 52.959 53.050 -0.026 0.000 0.923 66 N CB 1.115 39.596 38.487 -0.010 0.000 1.140 66 N HN 0.875 nan 8.380 nan 0.000 0.488 67 D N 2.122 122.514 120.400 -0.014 0.000 2.500 67 D HA 0.196 4.838 4.640 0.003 0.000 0.217 67 D C 1.188 177.508 176.300 0.034 0.000 1.159 67 D CA 0.343 54.347 54.000 0.008 0.000 0.828 67 D CB -0.330 40.523 40.800 0.088 0.000 1.039 67 D HN 0.701 nan 8.370 nan 0.000 0.512 68 G N 2.331 111.143 108.800 0.020 0.000 2.480 68 G HA2 -0.494 3.468 3.960 0.003 0.000 0.246 68 G HA3 -0.494 3.468 3.960 0.003 0.000 0.246 68 G C 1.178 176.093 174.900 0.025 0.000 1.073 68 G CA 1.022 46.132 45.100 0.017 0.000 0.643 68 G HN 0.626 nan 8.290 nan 0.000 0.525 69 K N 0.442 120.870 120.400 0.046 0.000 2.426 69 K HA 0.292 4.614 4.320 0.003 0.000 0.193 69 K C 0.302 176.938 176.600 0.060 0.000 1.028 69 K CA 0.973 57.291 56.287 0.052 0.000 1.047 69 K CB 0.085 32.623 32.500 0.063 0.000 0.821 69 K HN 0.306 nan 8.250 nan 0.000 0.513 70 T N 4.685 119.271 114.554 0.053 0.000 2.749 70 T HA 0.226 4.578 4.350 0.003 0.000 0.295 70 T C -2.366 172.328 174.700 -0.010 0.000 0.936 70 T CA -1.462 60.657 62.100 0.033 0.000 1.060 70 T CB 1.136 70.014 68.868 0.017 0.000 0.904 70 T HN 0.176 nan 8.240 nan 0.000 0.500 71 P HA 0.422 nan 4.420 nan 0.000 0.271 71 P C 0.128 177.393 177.300 -0.060 0.000 1.216 71 P CA -0.011 63.074 63.100 -0.025 0.000 0.771 71 P CB 0.541 32.236 31.700 -0.009 0.000 0.864 72 G N 0.621 109.384 108.800 -0.061 0.000 3.071 72 G HA2 0.528 4.490 3.960 0.003 0.000 0.620 72 G HA3 0.528 4.490 3.960 0.003 0.000 0.620 72 G C -0.968 173.878 174.900 -0.090 0.000 1.204 72 G CA -0.215 44.834 45.100 -0.083 0.000 1.200 72 G HN 0.730 nan 8.290 nan 0.000 0.530 73 A N 0.529 123.312 122.820 -0.061 0.000 2.585 73 A HA 1.212 5.534 4.320 0.003 0.000 0.299 73 A C -0.139 177.425 177.584 -0.034 0.000 1.047 73 A CA 0.878 52.883 52.037 -0.053 0.000 0.723 73 A CB 0.851 19.822 19.000 -0.048 0.000 1.275 73 A HN 3.052 nan 8.150 nan 0.000 0.408 74 A N 1.541 124.298 122.820 -0.105 0.000 2.290 74 A HA 0.550 4.873 4.320 0.003 0.000 0.274 74 A C 0.076 177.600 177.584 -0.099 0.000 0.892 74 A CA 0.313 52.279 52.037 -0.118 0.000 0.688 74 A CB -0.749 18.204 19.000 -0.077 0.000 0.951 74 A HN 2.680 nan 8.150 nan 0.000 0.344 75 N N -0.248 118.385 118.700 -0.112 0.000 2.688 75 N HA -0.222 4.520 4.740 0.003 0.000 0.258 75 N C 1.132 176.544 175.510 -0.163 0.000 1.016 75 N CA 0.924 53.930 53.050 -0.074 0.000 0.747 75 N CB -0.449 38.033 38.487 -0.008 0.000 0.895 75 N HN 1.964 nan 8.380 nan 0.000 0.543 76 A N -0.290 122.422 122.820 -0.180 0.000 1.972 76 A HA -0.139 4.183 4.320 0.003 0.000 0.219 76 A C 2.174 179.535 177.584 -0.371 0.000 1.169 76 A CA 1.488 53.397 52.037 -0.213 0.000 0.635 76 A CB -0.235 18.705 19.000 -0.100 0.000 0.810 76 A HN 0.740 nan 8.150 nan 0.000 0.446 77 c N -1.829 116.689 118.600 -0.136 0.000 2.562 77 c HA 0.222 4.794 4.570 0.003 0.000 0.266 77 c C 0.649 174.635 174.090 -0.173 0.000 1.382 77 c CA 0.266 56.532 56.329 -0.106 0.000 1.742 77 c CB -1.965 40.601 42.510 0.094 0.000 1.812 77 c HN 0.820 nan 8.230 nan 0.000 0.559 78 H N -1.134 117.985 119.070 0.082 0.000 2.819 78 H HA -0.135 4.423 4.556 0.004 0.000 0.315 78 H C -0.459 174.892 175.328 0.037 0.000 1.242 78 H CA 0.271 56.347 56.048 0.047 0.000 1.157 78 H CB -1.847 27.940 29.762 0.040 0.000 1.451 78 H HN 0.451 nan 8.280 nan 0.000 0.430 79 L N -0.345 120.931 121.223 0.090 0.000 2.424 79 L HA 0.456 4.798 4.340 0.003 0.000 0.258 79 L C 0.293 177.171 176.870 0.013 0.000 0.995 79 L CA -0.967 53.906 54.840 0.055 0.000 0.821 79 L CB 2.165 44.253 42.059 0.047 0.000 1.383 79 L HN 0.201 nan 8.230 nan 0.000 0.410 80 S N -0.380 115.316 115.700 -0.007 0.000 2.580 80 S HA 0.079 4.551 4.470 0.003 0.000 0.274 80 S C 1.132 175.664 174.600 -0.114 0.000 1.329 80 S CA -0.647 57.524 58.200 -0.049 0.000 1.036 80 S CB 1.006 64.183 63.200 -0.038 0.000 0.919 80 S HN 0.711 nan 8.310 nan 0.000 0.515 81 c N 3.415 121.873 118.600 -0.236 0.000 2.410 81 c HA -0.041 4.531 4.570 0.003 0.000 0.281 81 c C 3.070 176.917 174.090 -0.406 0.000 1.318 81 c CA 1.072 57.089 56.329 -0.520 0.000 1.776 81 c CB -1.945 39.842 42.510 -1.206 0.000 1.942 81 c HN 1.011 nan 8.230 nan 0.000 0.508 82 S N 0.953 116.521 115.700 -0.221 0.000 2.387 82 S HA -0.204 4.268 4.470 0.003 0.000 0.230 82 S C 2.046 176.626 174.600 -0.034 0.000 1.035 82 S CA 1.641 59.792 58.200 -0.082 0.000 1.014 82 S CB -0.306 62.871 63.200 -0.039 0.000 0.836 82 S HN 0.666 nan 8.310 nan 0.000 0.466 83 A N 0.952 123.750 122.820 -0.037 0.000 2.024 83 A HA 0.058 4.380 4.320 0.003 0.000 0.220 83 A C 1.885 179.484 177.584 0.025 0.000 1.164 83 A CA 1.208 53.245 52.037 0.001 0.000 0.643 83 A CB -0.578 18.427 19.000 0.008 0.000 0.806 83 A HN 0.616 nan 8.150 nan 0.000 0.451 84 L N -0.938 120.301 121.223 0.026 0.000 2.612 84 L HA 0.156 4.498 4.340 0.003 0.000 0.230 84 L C 0.924 177.860 176.870 0.109 0.000 1.140 84 L CA 0.080 54.971 54.840 0.084 0.000 0.896 84 L CB -0.144 41.990 42.059 0.127 0.000 1.065 84 L HN 0.327 nan 8.230 nan 0.000 0.447 85 L N -1.065 120.209 121.223 0.086 0.000 2.906 85 L HA 0.212 4.554 4.340 0.003 0.000 0.255 85 L C 0.583 177.492 176.870 0.066 0.000 1.166 85 L CA -0.160 54.741 54.840 0.100 0.000 0.977 85 L CB 0.228 42.363 42.059 0.126 0.000 1.313 85 L HN 0.274 nan 8.230 nan 0.000 0.549 86 Q N 0.140 119.972 119.800 0.054 0.000 2.382 86 Q HA 0.036 4.378 4.340 0.003 0.000 0.229 86 Q C 0.103 176.129 176.000 0.044 0.000 1.006 86 Q CA -0.419 55.408 55.803 0.040 0.000 0.916 86 Q CB 1.210 29.968 28.738 0.034 0.000 1.235 86 Q HN 0.009 nan 8.270 nan 0.000 0.512 87 D N 0.200 120.614 120.400 0.024 0.000 2.183 87 D HA -0.094 4.548 4.640 0.003 0.000 0.203 87 D C 0.167 176.497 176.300 0.050 0.000 0.969 87 D CA 0.827 54.832 54.000 0.008 0.000 0.842 87 D CB 0.061 40.834 40.800 -0.045 0.000 0.957 87 D HN 0.370 nan 8.370 nan 0.000 0.484 88 N N 1.305 120.035 118.700 0.049 0.000 2.430 88 N HA 0.014 4.756 4.740 0.003 0.000 0.265 88 N C 0.875 176.432 175.510 0.079 0.000 1.100 88 N CA -0.088 53.002 53.050 0.066 0.000 0.961 88 N CB 0.860 39.368 38.487 0.036 0.000 1.075 88 N HN 0.114 nan 8.380 nan 0.000 0.478 89 I N 1.554 122.185 120.570 0.101 0.000 3.810 89 I HA 0.199 4.371 4.170 0.003 0.000 0.322 89 I C 1.590 177.719 176.117 0.020 0.000 1.288 89 I CA -0.281 61.047 61.300 0.048 0.000 1.143 89 I CB 0.048 38.038 38.000 -0.017 0.000 1.012 89 I HN 0.348 nan 8.210 nan 0.000 0.423 90 A N 2.034 124.864 122.820 0.016 0.000 1.892 90 A HA -0.232 4.090 4.320 0.003 0.000 0.218 90 A C 1.948 179.530 177.584 -0.003 0.000 1.188 90 A CA 2.367 54.401 52.037 -0.005 0.000 0.631 90 A CB -0.614 18.385 19.000 -0.002 0.000 0.822 90 A HN 0.536 nan 8.150 nan 0.000 0.447 91 D N -0.128 120.282 120.400 0.017 0.000 2.117 91 D HA -0.011 4.631 4.640 0.003 0.000 0.198 91 D C 2.265 178.590 176.300 0.043 0.000 0.982 91 D CA 1.435 55.451 54.000 0.026 0.000 0.828 91 D CB -0.518 40.302 40.800 0.033 0.000 0.967 91 D HN 0.439 nan 8.370 nan 0.000 0.464 92 A N 0.915 123.777 122.820 0.070 0.000 1.933 92 A HA -0.137 4.186 4.320 0.003 0.000 0.218 92 A C 2.555 180.234 177.584 0.158 0.000 1.175 92 A CA 1.108 53.233 52.037 0.146 0.000 0.628 92 A CB -0.744 18.347 19.000 0.152 0.000 0.814 92 A HN 0.133 nan 8.150 nan 0.000 0.444 93 V N -0.301 119.654 119.914 0.068 0.000 2.307 93 V HA -0.235 3.887 4.120 0.003 0.000 0.245 93 V C 3.072 179.045 176.094 -0.201 0.000 1.045 93 V CA 1.960 64.209 62.300 -0.086 0.000 1.024 93 V CB -1.108 30.638 31.823 -0.128 0.000 0.651 93 V HN 0.621 nan 8.190 nan 0.000 0.449 94 A N -1.344 121.402 122.820 -0.124 0.000 1.933 94 A HA -0.294 4.028 4.320 0.003 0.000 0.218 94 A C 2.400 179.925 177.584 -0.097 0.000 1.175 94 A CA 2.152 54.116 52.037 -0.121 0.000 0.628 94 A CB -1.148 17.822 19.000 -0.050 0.000 0.814 94 A HN 0.618 nan 8.150 nan 0.000 0.444 95 c N -0.914 117.661 118.600 -0.042 0.000 2.446 95 c HA 0.174 4.746 4.570 0.003 0.000 0.277 95 c C 3.182 177.217 174.090 -0.091 0.000 1.275 95 c CA 1.055 57.376 56.329 -0.013 0.000 1.727 95 c CB -1.285 41.264 42.510 0.064 0.000 2.010 95 c HN 0.679 nan 8.230 nan 0.000 0.486 96 A N 0.415 123.165 122.820 -0.117 0.000 1.940 96 A HA -0.195 4.127 4.320 0.003 0.000 0.219 96 A C 2.175 179.673 177.584 -0.145 0.000 1.176 96 A CA 1.927 53.873 52.037 -0.152 0.000 0.631 96 A CB -0.578 18.083 19.000 -0.565 0.000 0.814 96 A HN 0.767 nan 8.150 nan 0.000 0.446 97 K N -0.888 119.328 120.400 -0.306 0.000 2.057 97 K HA -0.178 4.144 4.320 0.003 0.000 0.207 97 K C 2.313 178.903 176.600 -0.017 0.000 1.049 97 K CA 1.598 57.682 56.287 -0.338 0.000 0.931 97 K CB -0.150 31.884 32.500 -0.777 0.000 0.714 97 K HN 0.396 nan 8.250 nan 0.000 0.440 98 R N 1.306 121.776 120.500 -0.049 0.000 2.081 98 R HA -0.103 4.240 4.340 0.003 0.000 0.235 98 R C 1.869 178.132 176.300 -0.061 0.000 1.131 98 R CA 1.305 57.419 56.100 0.022 0.000 0.960 98 R CB -0.677 29.658 30.300 0.058 0.000 0.856 98 R HN -0.041 nan 8.270 nan 0.000 0.436 99 V N 0.734 120.444 119.914 -0.341 0.000 2.255 99 V HA -0.257 3.866 4.120 0.003 0.000 0.247 99 V C 2.293 178.196 176.094 -0.319 0.000 1.051 99 V CA 1.960 63.785 62.300 -0.793 0.000 1.018 99 V CB -0.671 30.489 31.823 -1.105 0.000 0.641 99 V HN 0.490 nan 8.190 nan 0.000 0.445 100 V N -1.374 118.495 119.914 -0.075 0.000 3.305 100 V HA -0.064 4.058 4.120 0.003 0.000 0.269 100 V C 2.179 178.303 176.094 0.049 0.000 1.157 100 V CA 1.345 63.658 62.300 0.023 0.000 1.157 100 V CB -1.066 30.852 31.823 0.159 0.000 0.772 100 V HN 0.428 nan 8.190 nan 0.000 0.498 101 R N 0.444 120.994 120.500 0.083 0.000 2.280 101 R HA 0.057 4.399 4.340 0.003 0.000 0.207 101 R C 0.214 176.540 176.300 0.043 0.000 1.043 101 R CA 0.611 56.758 56.100 0.080 0.000 1.006 101 R CB -0.156 30.214 30.300 0.117 0.000 0.885 101 R HN 0.558 nan 8.270 nan 0.000 0.467 102 D N -0.476 119.944 120.400 0.034 0.000 2.348 102 D HA 0.097 4.739 4.640 0.003 0.000 0.249 102 D C -1.475 174.816 176.300 -0.015 0.000 1.110 102 D CA -2.072 51.946 54.000 0.030 0.000 0.967 102 D CB 0.840 41.685 40.800 0.076 0.000 1.139 102 D HN -0.254 nan 8.370 nan 0.000 0.466 103 P HA -0.186 nan 4.420 nan 0.000 0.216 103 P C 1.025 178.293 177.300 -0.053 0.000 1.154 103 P CA 1.457 64.537 63.100 -0.034 0.000 0.865 103 P CB 0.228 31.912 31.700 -0.028 0.000 0.789 104 Q N -1.031 118.731 119.800 -0.065 0.000 2.234 104 Q HA -0.029 4.313 4.340 0.003 0.000 0.206 104 Q C 1.453 177.377 176.000 -0.126 0.000 0.980 104 Q CA 1.016 56.767 55.803 -0.085 0.000 0.869 104 Q CB -0.622 28.058 28.738 -0.096 0.000 0.912 104 Q HN 0.278 nan 8.270 nan 0.000 0.436 105 G N 1.161 109.883 108.800 -0.131 0.000 2.566 105 G HA2 -0.369 3.593 3.960 0.003 0.000 0.280 105 G HA3 -0.369 3.593 3.960 0.003 0.000 0.280 105 G C 0.476 175.239 174.900 -0.229 0.000 1.225 105 G CA 0.126 45.126 45.100 -0.166 0.000 0.966 105 G HN 0.356 nan 8.290 nan 0.000 0.560 106 I N 1.565 121.903 120.570 -0.386 0.000 2.657 106 I HA -0.025 4.148 4.170 0.003 0.000 0.261 106 I C 2.603 178.479 176.117 -0.402 0.000 1.212 106 I CA 1.872 62.851 61.300 -0.535 0.000 1.453 106 I CB -0.210 37.059 38.000 -1.220 0.000 1.092 106 I HN 0.488 nan 8.210 nan 0.000 0.452 107 R N 0.065 120.381 120.500 -0.306 0.000 2.285 107 R HA 0.014 4.356 4.340 0.003 0.000 0.213 107 R C 2.255 178.559 176.300 0.006 0.000 1.068 107 R CA 0.787 56.867 56.100 -0.032 0.000 1.004 107 R CB -0.376 29.930 30.300 0.011 0.000 0.873 107 R HN 0.445 nan 8.270 nan 0.000 0.467 108 A N 0.612 123.359 122.820 -0.121 0.000 2.024 108 A HA -0.138 4.184 4.320 0.003 0.000 0.220 108 A C 0.330 177.783 177.584 -0.219 0.000 1.164 108 A CA 0.721 52.596 52.037 -0.271 0.000 0.643 108 A CB -0.186 18.470 19.000 -0.572 0.000 0.806 108 A HN 0.286 nan 8.150 nan 0.000 0.451 109 W N -0.702 120.595 121.300 -0.006 0.000 2.335 109 W HA 0.370 5.032 4.660 0.003 0.000 0.307 109 W C 1.054 177.646 176.519 0.122 0.000 1.117 109 W CA -0.755 56.633 57.345 0.072 0.000 1.228 109 W CB 1.345 30.858 29.460 0.089 0.000 1.240 109 W HN -0.008 nan 8.180 nan 0.000 0.468 110 V N 4.749 124.831 119.914 0.281 0.000 2.490 110 V HA -0.284 3.838 4.120 0.003 0.000 0.250 110 V C 2.089 178.290 176.094 0.177 0.000 1.061 110 V CA 2.804 65.219 62.300 0.190 0.000 1.064 110 V CB -0.405 31.487 31.823 0.116 0.000 0.670 110 V HN 0.674 nan 8.190 nan 0.000 0.461 111 A N -1.189 121.757 122.820 0.211 0.000 1.978 111 A HA -0.286 4.036 4.320 0.003 0.000 0.220 111 A C 1.919 179.542 177.584 0.065 0.000 1.170 111 A CA 1.956 54.060 52.037 0.112 0.000 0.636 111 A CB -1.024 18.078 19.000 0.170 0.000 0.810 111 A HN 0.857 nan 8.150 nan 0.000 0.448 112 W N 0.632 121.948 121.300 0.028 0.000 2.358 112 W HA -0.165 4.497 4.660 0.004 0.000 0.303 112 W C 2.347 178.829 176.519 -0.061 0.000 1.208 112 W CA 1.932 59.257 57.345 -0.033 0.000 1.274 112 W CB -0.135 29.320 29.460 -0.009 0.000 1.138 112 W HN 0.248 nan 8.180 nan 0.000 0.515 113 R N -0.096 120.453 120.500 0.081 0.000 2.073 113 R HA -0.178 4.165 4.340 0.003 0.000 0.234 113 R C 1.916 178.068 176.300 -0.247 0.000 1.134 113 R CA 1.844 57.886 56.100 -0.097 0.000 0.952 113 R CB -0.739 29.609 30.300 0.081 0.000 0.850 113 R HN 0.200 nan 8.270 nan 0.000 0.433 114 N N 0.070 118.656 118.700 -0.190 0.000 2.216 114 N HA -0.086 4.656 4.740 0.003 0.000 0.183 114 N C 1.412 176.704 175.510 -0.363 0.000 1.017 114 N CA 1.083 53.993 53.050 -0.233 0.000 0.861 114 N CB 0.050 38.421 38.487 -0.193 0.000 0.986 114 N HN 0.162 nan 8.380 nan 0.000 0.428 115 R N -1.023 119.193 120.500 -0.473 0.000 2.373 115 R HA 0.323 4.665 4.340 0.003 0.000 0.221 115 R C 0.972 176.959 176.300 -0.522 0.000 0.893 115 R CA 0.161 55.868 56.100 -0.655 0.000 1.049 115 R CB 0.132 29.727 30.300 -1.175 0.000 1.119 115 R HN 0.254 nan 8.270 nan 0.000 0.535 116 c N -0.184 118.044 118.600 -0.621 0.000 3.054 116 c HA 0.180 4.752 4.570 0.003 0.000 0.527 116 c C 1.173 174.787 174.090 -0.794 0.000 1.347 116 c CA -0.438 55.507 56.329 -0.640 0.000 2.453 116 c CB 0.226 42.228 42.510 -0.845 0.000 3.406 116 c HN 0.378 nan 8.230 nan 0.000 0.562 117 Q N 2.172 121.243 119.800 -1.214 0.000 2.300 117 Q HA 0.034 4.376 4.340 0.003 0.000 0.280 117 Q C -0.067 175.680 176.000 -0.421 0.000 1.033 117 Q CA 0.953 56.163 55.803 -0.989 0.000 0.903 117 Q CB -0.109 28.003 28.738 -1.045 0.000 1.195 117 Q HN 0.674 nan 8.270 nan 0.000 0.386 118 N N 1.648 120.205 118.700 -0.237 0.000 2.741 118 N HA -0.211 4.531 4.740 0.003 0.000 0.250 118 N C -1.078 174.367 175.510 -0.107 0.000 1.115 118 N CA 0.644 53.621 53.050 -0.121 0.000 0.724 118 N CB -0.355 38.070 38.487 -0.104 0.000 1.090 118 N HN 0.572 nan 8.380 nan 0.000 0.558 119 R N 0.338 120.769 120.500 -0.115 0.000 2.873 119 R HA 0.310 4.652 4.340 0.003 0.000 0.264 119 R C -0.651 175.647 176.300 -0.002 0.000 1.026 119 R CA -0.817 55.246 56.100 -0.061 0.000 1.002 119 R CB 0.767 31.029 30.300 -0.062 0.000 1.174 119 R HN -0.018 nan 8.270 nan 0.000 0.488 120 D N 1.689 122.102 120.400 0.022 0.000 2.374 120 D HA 0.063 4.705 4.640 0.003 0.000 0.240 120 D C 0.909 177.270 176.300 0.101 0.000 1.229 120 D CA -0.221 53.805 54.000 0.045 0.000 0.895 120 D CB 0.923 41.737 40.800 0.024 0.000 1.046 120 D HN 0.367 nan 8.370 nan 0.000 0.498 121 V N 1.962 121.967 119.914 0.153 0.000 3.596 121 V HA 0.180 4.302 4.120 0.003 0.000 0.289 121 V C 1.875 178.142 176.094 0.288 0.000 1.336 121 V CA 0.033 62.525 62.300 0.321 0.000 1.137 121 V CB -0.499 31.497 31.823 0.288 0.000 0.966 121 V HN 0.316 nan 8.190 nan 0.000 0.428 122 R N 1.857 122.442 120.500 0.143 0.000 2.127 122 R HA -0.207 4.135 4.340 0.003 0.000 0.238 122 R C 2.444 178.785 176.300 0.070 0.000 1.134 122 R CA 2.047 58.209 56.100 0.103 0.000 0.975 122 R CB -0.460 29.875 30.300 0.058 0.000 0.865 122 R HN 0.876 nan 8.270 nan 0.000 0.447 123 Q N 0.142 119.932 119.800 -0.017 0.000 2.173 123 Q HA -0.248 4.095 4.340 0.003 0.000 0.208 123 Q C 1.308 177.227 176.000 -0.135 0.000 0.989 123 Q CA 1.887 57.607 55.803 -0.139 0.000 0.872 123 Q CB -0.647 27.909 28.738 -0.304 0.000 0.909 123 Q HN 0.469 nan 8.270 nan 0.000 0.420 124 Y N 1.254 121.605 120.300 0.085 0.000 2.333 124 Y HA -0.091 4.461 4.550 0.003 0.000 0.290 124 Y C 2.310 178.252 175.900 0.070 0.000 1.144 124 Y CA 1.219 59.380 58.100 0.101 0.000 1.228 124 Y CB 0.120 38.666 38.460 0.143 0.000 0.985 124 Y HN 0.241 nan 8.280 nan 0.000 0.542 125 V N -1.888 118.133 119.914 0.178 0.000 3.528 125 V HA 0.124 4.246 4.120 0.003 0.000 0.294 125 V C 0.423 176.556 176.094 0.064 0.000 1.404 125 V CA -0.469 61.898 62.300 0.111 0.000 1.065 125 V CB -0.857 31.035 31.823 0.116 0.000 0.904 125 V HN 0.305 nan 8.190 nan 0.000 0.435 126 Q N 1.638 121.468 119.800 0.050 0.000 2.274 126 Q HA 0.439 4.781 4.340 0.003 0.000 0.280 126 Q C 1.006 177.018 176.000 0.020 0.000 1.047 126 Q CA 0.620 56.439 55.803 0.027 0.000 0.907 126 Q CB 0.418 29.162 28.738 0.011 0.000 1.171 126 Q HN 1.004 nan 8.270 nan 0.000 0.381 127 G N 2.212 111.023 108.800 0.018 0.000 2.153 127 G HA2 -0.312 3.650 3.960 0.003 0.000 0.252 127 G HA3 -0.312 3.650 3.960 0.003 0.000 0.252 127 G C 0.410 175.318 174.900 0.013 0.000 0.994 127 G CA 0.128 45.236 45.100 0.013 0.000 0.698 127 G HN 0.775 nan 8.290 nan 0.000 0.521 128 c N 0.128 118.738 118.600 0.018 0.000 2.618 128 c HA 0.537 5.109 4.570 0.003 0.000 0.264 128 c C 2.260 176.358 174.090 0.013 0.000 1.334 128 c CA 0.500 56.837 56.329 0.013 0.000 1.731 128 c CB -0.899 41.620 42.510 0.014 0.000 1.852 128 c HN 2.079 nan 8.230 nan 0.000 0.566 129 G N 1.474 110.283 108.800 0.016 0.000 2.225 129 G HA2 -0.134 3.828 3.960 0.003 0.000 0.264 129 G HA3 -0.134 3.828 3.960 0.003 0.000 0.264 129 G C -0.039 174.872 174.900 0.017 0.000 1.060 129 G CA 0.566 45.675 45.100 0.015 0.000 0.833 129 G HN 0.949 nan 8.290 nan 0.000 0.498 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.122 4.120 0.003 0.000 0.244 130 V CA 0.000 62.315 62.300 0.026 0.000 1.235 130 V CB 0.000 31.840 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556