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 1hnl_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS 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 0.000 176.568 176.600 -0.053 0.000 0.988 1 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 1 K CB 0.000 32.361 32.500 -0.231 0.000 1.064 2 V N 4.868 124.741 119.914 -0.067 0.000 2.328 2 V HA 0.411 4.533 4.120 0.004 0.000 0.278 2 V C -0.307 175.786 176.094 -0.003 0.000 1.021 2 V CA -0.517 61.800 62.300 0.028 0.000 0.838 2 V CB 0.216 32.055 31.823 0.027 0.000 0.999 2 V HN 0.588 nan 8.190 nan 0.000 0.447 3 F N 2.690 122.651 119.950 0.018 0.000 2.450 3 F HA 0.265 4.794 4.527 0.003 0.000 0.339 3 F C 1.250 177.037 175.800 -0.022 0.000 1.146 3 F CA 0.073 58.053 58.000 -0.034 0.000 1.267 3 F CB 0.644 39.576 39.000 -0.113 0.000 1.178 3 F HN 0.432 nan 8.300 nan 0.000 0.585 4 E N 1.843 122.121 120.200 0.129 0.000 2.319 4 E HA 0.130 4.483 4.350 0.004 0.000 0.268 4 E C 0.996 177.576 176.600 -0.033 0.000 1.050 4 E CA -0.445 55.995 56.400 0.066 0.000 0.878 4 E CB 1.175 30.894 29.700 0.032 0.000 1.066 4 E HN 0.594 nan 8.360 nan 0.000 0.406 5 R N 1.589 122.046 120.500 -0.073 0.000 2.122 5 R HA -0.221 4.122 4.340 0.004 0.000 0.236 5 R C 1.911 178.108 176.300 -0.172 0.000 1.129 5 R CA 2.522 58.485 56.100 -0.229 0.000 0.925 5 R CB -0.458 29.838 30.300 -0.006 0.000 0.850 5 R HN 0.614 nan 8.270 nan 0.000 0.431 6 c N 0.529 119.094 118.600 -0.058 0.000 2.432 6 c HA -0.027 4.546 4.570 0.004 0.000 0.280 6 c C 2.537 176.612 174.090 -0.026 0.000 1.353 6 c CA 0.687 56.995 56.329 -0.035 0.000 1.766 6 c CB -0.881 41.624 42.510 -0.008 0.000 1.924 6 c HN 0.665 nan 8.230 nan 0.000 0.509 7 E N 0.786 120.990 120.200 0.007 0.000 2.051 7 E HA -0.244 4.108 4.350 0.004 0.000 0.192 7 E C 2.065 178.715 176.600 0.082 0.000 0.991 7 E CA 1.182 57.629 56.400 0.079 0.000 0.799 7 E CB -0.198 29.585 29.700 0.138 0.000 0.748 7 E HN 0.507 nan 8.360 nan 0.000 0.449 8 L N 1.064 122.268 121.223 -0.031 0.000 2.017 8 L HA -0.096 4.247 4.340 0.004 0.000 0.208 8 L C 2.372 179.087 176.870 -0.259 0.000 1.073 8 L CA 2.239 56.853 54.840 -0.376 0.000 0.745 8 L CB -0.863 40.799 42.059 -0.662 0.000 0.894 8 L HN 0.196 nan 8.230 nan 0.000 0.432 9 A N -0.317 122.399 122.820 -0.173 0.000 1.892 9 A HA -0.267 4.055 4.320 0.004 0.000 0.218 9 A C 2.435 179.984 177.584 -0.057 0.000 1.188 9 A CA 2.132 54.116 52.037 -0.087 0.000 0.631 9 A CB -0.626 18.350 19.000 -0.040 0.000 0.822 9 A HN 0.522 nan 8.150 nan 0.000 0.447 10 R N -1.149 119.327 120.500 -0.041 0.000 2.092 10 R HA -0.075 4.268 4.340 0.004 0.000 0.231 10 R C 2.275 178.555 176.300 -0.032 0.000 1.119 10 R CA 1.697 57.785 56.100 -0.021 0.000 0.970 10 R CB -0.674 29.625 30.300 -0.003 0.000 0.864 10 R HN 0.575 nan 8.270 nan 0.000 0.440 11 T N 1.676 116.200 114.554 -0.049 0.000 2.708 11 T HA -0.079 4.273 4.350 0.004 0.000 0.266 11 T C 1.894 176.531 174.700 -0.105 0.000 1.037 11 T CA 0.993 63.057 62.100 -0.060 0.000 1.146 11 T CB -0.134 68.698 68.868 -0.060 0.000 0.865 11 T HN 0.132 nan 8.240 nan 0.000 0.435 12 L N 0.563 121.699 121.223 -0.146 0.000 2.083 12 L HA -0.096 4.247 4.340 0.004 0.000 0.209 12 L C 2.647 179.450 176.870 -0.112 0.000 1.083 12 L CA 1.214 55.960 54.840 -0.156 0.000 0.752 12 L CB -0.468 41.500 42.059 -0.152 0.000 0.899 12 L HN 0.218 nan 8.230 nan 0.000 0.433 13 K N 0.704 121.068 120.400 -0.060 0.000 2.009 13 K HA -0.232 4.091 4.320 0.004 0.000 0.210 13 K C 2.298 178.879 176.600 -0.032 0.000 1.049 13 K CA 1.490 57.762 56.287 -0.025 0.000 0.929 13 K CB -0.183 32.314 32.500 -0.006 0.000 0.714 13 K HN 0.015 nan 8.250 nan 0.000 0.440 14 R N 0.161 120.640 120.500 -0.036 0.000 2.096 14 R HA -0.051 4.291 4.340 0.004 0.000 0.235 14 R C 1.635 177.909 176.300 -0.044 0.000 1.127 14 R CA 1.413 57.495 56.100 -0.029 0.000 0.968 14 R CB -0.180 30.107 30.300 -0.021 0.000 0.861 14 R HN 0.272 nan 8.270 nan 0.000 0.440 15 L N 0.069 121.247 121.223 -0.075 0.000 2.627 15 L HA 0.163 4.505 4.340 0.004 0.000 0.233 15 L C 0.847 177.644 176.870 -0.121 0.000 1.144 15 L CA 0.435 55.214 54.840 -0.102 0.000 0.892 15 L CB 0.178 42.158 42.059 -0.132 0.000 1.039 15 L HN 0.494 nan 8.230 nan 0.000 0.442 16 G N 0.014 108.766 108.800 -0.080 0.000 2.246 16 G HA2 -0.287 3.676 3.960 0.004 0.000 0.273 16 G HA3 -0.287 3.676 3.960 0.004 0.000 0.273 16 G C 0.764 175.635 174.900 -0.049 0.000 1.055 16 G CA 0.208 45.287 45.100 -0.036 0.000 0.851 16 G HN 0.195 nan 8.290 nan 0.000 0.500 17 M N -0.208 119.312 119.600 -0.133 0.000 2.506 17 M HA 0.110 4.592 4.480 0.004 0.000 0.260 17 M C 0.922 177.300 176.300 0.131 0.000 1.104 17 M CA 0.278 55.458 55.300 -0.201 0.000 1.112 17 M CB -0.400 31.820 32.600 -0.634 0.000 1.401 17 M HN 0.293 nan 8.290 nan 0.000 0.473 18 D N 1.197 121.675 120.400 0.131 0.000 2.363 18 D HA 0.299 4.941 4.640 0.004 0.000 0.263 18 D C 1.173 177.587 176.300 0.189 0.000 1.258 18 D CA 1.337 55.449 54.000 0.186 0.000 0.907 18 D CB 0.163 41.031 40.800 0.113 0.000 1.107 18 D HN 0.555 nan 8.370 nan 0.000 0.495 19 G N 3.534 112.466 108.800 0.218 0.000 2.143 19 G HA2 -0.335 3.628 3.960 0.004 0.000 0.249 19 G HA3 -0.335 3.628 3.960 0.004 0.000 0.249 19 G C 0.238 175.237 174.900 0.165 0.000 0.981 19 G CA 0.153 45.340 45.100 0.145 0.000 0.665 19 G HN 0.605 nan 8.290 nan 0.000 0.528 20 Y N 2.446 122.852 120.300 0.177 0.000 2.650 20 Y HA 0.342 4.894 4.550 0.004 0.000 0.331 20 Y C 1.558 177.537 175.900 0.131 0.000 1.165 20 Y CA 0.446 58.638 58.100 0.153 0.000 1.473 20 Y CB 0.351 38.909 38.460 0.163 0.000 1.224 20 Y HN 0.359 nan 8.280 nan 0.000 0.533 21 R N 4.015 124.291 120.500 -0.373 0.000 3.502 21 R HA -0.221 4.122 4.340 0.004 0.000 0.266 21 R C 0.971 177.215 176.300 -0.094 0.000 1.077 21 R CA 0.976 56.940 56.100 -0.227 0.000 0.718 21 R CB -2.352 27.853 30.300 -0.159 0.000 1.120 21 R HN 1.414 nan 8.270 nan 0.000 0.457 22 G N -0.561 108.201 108.800 -0.062 0.000 2.148 22 G HA2 -0.323 3.639 3.960 0.004 0.000 0.254 22 G HA3 -0.323 3.639 3.960 0.004 0.000 0.254 22 G C 0.220 175.087 174.900 -0.055 0.000 0.981 22 G CA 0.351 45.423 45.100 -0.047 0.000 0.670 22 G HN 0.435 nan 8.290 nan 0.000 0.528 23 I N 2.323 122.868 120.570 -0.042 0.000 2.312 23 I HA 0.426 4.598 4.170 0.004 0.000 0.290 23 I C 1.074 177.176 176.117 -0.026 0.000 1.008 23 I CA -0.349 60.847 61.300 -0.175 0.000 1.226 23 I CB 1.621 39.322 38.000 -0.498 0.000 1.371 23 I HN 0.300 nan 8.210 nan 0.000 0.468 24 S N 5.478 121.160 115.700 -0.030 0.000 2.593 24 S HA 0.144 4.616 4.470 0.004 0.000 0.269 24 S C 0.944 175.635 174.600 0.152 0.000 1.334 24 S CA -0.643 57.605 58.200 0.080 0.000 1.015 24 S CB 1.260 64.503 63.200 0.072 0.000 0.912 24 S HN 0.624 nan 8.310 nan 0.000 0.541 25 L N 2.218 123.575 121.223 0.224 0.000 2.079 25 L HA 0.029 4.372 4.340 0.004 0.000 0.210 25 L C 2.628 179.636 176.870 0.229 0.000 1.081 25 L CA 2.349 57.361 54.840 0.287 0.000 0.752 25 L CB -1.463 40.703 42.059 0.179 0.000 0.896 25 L HN 0.962 nan 8.230 nan 0.000 0.433 26 A N -0.647 122.277 122.820 0.173 0.000 1.940 26 A HA -0.227 4.096 4.320 0.004 0.000 0.219 26 A C 2.128 179.806 177.584 0.157 0.000 1.176 26 A CA 1.880 54.032 52.037 0.191 0.000 0.631 26 A CB -0.737 18.378 19.000 0.192 0.000 0.814 26 A HN 0.628 nan 8.150 nan 0.000 0.446 27 N N -0.975 117.788 118.700 0.103 0.000 2.106 27 N HA -0.182 4.561 4.740 0.004 0.000 0.188 27 N C 1.636 177.134 175.510 -0.020 0.000 1.029 27 N CA 1.557 54.653 53.050 0.077 0.000 0.848 27 N CB -0.420 38.063 38.487 -0.006 0.000 1.007 27 N HN 0.777 nan 8.380 nan 0.000 0.423 28 W N 1.229 122.535 121.300 0.010 0.000 2.363 28 W HA 0.007 4.669 4.660 0.003 0.000 0.296 28 W C 2.448 178.993 176.519 0.044 0.000 1.212 28 W CA 0.163 57.485 57.345 -0.037 0.000 1.260 28 W CB -0.170 29.261 29.460 -0.049 0.000 1.131 28 W HN 0.013 nan 8.180 nan 0.000 0.530 29 M N -0.734 119.019 119.600 0.255 0.000 2.086 29 M HA -0.203 4.280 4.480 0.004 0.000 0.261 29 M C 2.258 178.546 176.300 -0.020 0.000 1.067 29 M CA 1.320 56.715 55.300 0.159 0.000 1.116 29 M CB -1.924 30.777 32.600 0.169 0.000 1.348 29 M HN 0.197 nan 8.290 nan 0.000 0.407 30 c N 0.663 119.102 118.600 -0.268 0.000 2.413 30 c HA -0.196 4.376 4.570 0.004 0.000 0.276 30 c C 2.852 176.890 174.090 -0.087 0.000 1.236 30 c CA 1.189 57.163 56.329 -0.591 0.000 1.735 30 c CB -1.298 40.965 42.510 -0.412 0.000 2.031 30 c HN 0.542 nan 8.230 nan 0.000 0.474 31 L N 2.021 123.290 121.223 0.077 0.000 1.989 31 L HA -0.013 4.329 4.340 0.004 0.000 0.211 31 L C 2.685 179.604 176.870 0.082 0.000 1.071 31 L CA 2.850 57.749 54.840 0.098 0.000 0.749 31 L CB -1.007 41.020 42.059 -0.052 0.000 0.890 31 L HN 0.372 nan 8.230 nan 0.000 0.431 32 A N -0.830 122.080 122.820 0.150 0.000 1.940 32 A HA -0.243 4.080 4.320 0.004 0.000 0.219 32 A C 2.445 179.974 177.584 -0.092 0.000 1.176 32 A CA 1.932 54.007 52.037 0.063 0.000 0.631 32 A CB -0.680 18.369 19.000 0.082 0.000 0.814 32 A HN 0.484 nan 8.150 nan 0.000 0.446 33 K N -1.008 119.263 120.400 -0.214 0.000 2.002 33 K HA -0.196 4.127 4.320 0.004 0.000 0.209 33 K C 1.816 178.020 176.600 -0.660 0.000 1.048 33 K CA 1.869 57.708 56.287 -0.747 0.000 0.930 33 K CB -0.323 31.730 32.500 -0.745 0.000 0.714 33 K HN 0.721 nan 8.250 nan 0.000 0.438 34 W N 1.284 122.494 121.300 -0.149 0.000 2.518 34 W HA -0.021 4.640 4.660 0.001 0.000 0.273 34 W C 2.229 178.717 176.519 -0.051 0.000 1.247 34 W CA -0.114 57.179 57.345 -0.086 0.000 1.288 34 W CB 0.191 29.613 29.460 -0.064 0.000 1.107 34 W HN 0.122 nan 8.180 nan 0.000 0.586 35 E N -0.295 119.972 120.200 0.113 0.000 2.076 35 E HA -0.094 4.259 4.350 0.004 0.000 0.190 35 E C 1.944 178.569 176.600 0.042 0.000 0.979 35 E CA 1.751 58.213 56.400 0.103 0.000 0.807 35 E CB -0.395 29.366 29.700 0.100 0.000 0.761 35 E HN 0.298 nan 8.360 nan 0.000 0.454 36 S N -2.145 113.530 115.700 -0.042 0.000 2.787 36 S HA 0.318 4.790 4.470 0.004 0.000 0.255 36 S C 1.269 175.796 174.600 -0.122 0.000 1.051 36 S CA 0.471 58.640 58.200 -0.051 0.000 1.124 36 S CB 0.964 64.143 63.200 -0.036 0.000 1.104 36 S HN 0.237 nan 8.310 nan 0.000 0.623 37 G N 1.440 110.075 108.800 -0.275 0.000 2.221 37 G HA2 -0.306 3.656 3.960 0.004 0.000 0.265 37 G HA3 -0.306 3.656 3.960 0.004 0.000 0.265 37 G C 0.274 174.990 174.900 -0.306 0.000 1.041 37 G CA 0.163 45.009 45.100 -0.424 0.000 0.807 37 G HN 0.970 nan 8.290 nan 0.000 0.502 38 Y N -3.225 117.021 120.300 -0.090 0.000 4.490 38 Y HA -0.190 4.364 4.550 0.006 0.000 0.233 38 Y C 0.777 176.697 175.900 0.033 0.000 1.101 38 Y CA 0.338 58.405 58.100 -0.054 0.000 2.010 38 Y CB -2.251 36.211 38.460 0.003 0.000 1.622 38 Y HN 0.687 nan 8.280 nan 0.000 0.675 39 N N 0.866 119.625 118.700 0.097 0.000 2.444 39 N HA 0.305 5.047 4.740 0.004 0.000 0.262 39 N C 1.018 176.566 175.510 0.064 0.000 0.974 39 N CA 0.375 53.477 53.050 0.086 0.000 0.933 39 N CB 1.257 39.767 38.487 0.039 0.000 1.137 39 N HN 0.239 nan 8.380 nan 0.000 0.498 40 T N 1.047 115.656 114.554 0.093 0.000 2.995 40 T HA -0.133 4.219 4.350 0.004 0.000 0.269 40 T C 1.399 176.143 174.700 0.074 0.000 1.091 40 T CA 0.918 63.063 62.100 0.075 0.000 1.128 40 T CB -0.069 68.866 68.868 0.112 0.000 0.891 40 T HN 0.675 nan 8.240 nan 0.000 0.492 41 R N 1.377 121.915 120.500 0.064 0.000 2.317 41 R HA 0.541 4.884 4.340 0.004 0.000 0.208 41 R C 0.844 177.186 176.300 0.069 0.000 0.914 41 R CA 0.084 56.225 56.100 0.068 0.000 1.060 41 R CB -0.312 30.017 30.300 0.049 0.000 1.015 41 R HN 0.318 nan 8.270 nan 0.000 0.498 42 A N 1.649 124.504 122.820 0.059 0.000 2.546 42 A HA 0.224 4.547 4.320 0.004 0.000 0.243 42 A C 0.070 177.682 177.584 0.047 0.000 1.063 42 A CA 0.629 52.694 52.037 0.046 0.000 0.757 42 A CB 0.092 19.114 19.000 0.037 0.000 0.991 42 A HN 0.558 nan 8.150 nan 0.000 0.503 43 T N 0.014 114.575 114.554 0.011 0.000 2.912 43 T HA 0.599 4.952 4.350 0.004 0.000 0.299 43 T C -0.896 173.779 174.700 -0.042 0.000 1.052 43 T CA -0.855 61.206 62.100 -0.065 0.000 0.996 43 T CB 1.476 70.278 68.868 -0.110 0.000 1.070 43 T HN 0.687 nan 8.240 nan 0.000 0.465 44 N N 1.493 120.153 118.700 -0.066 0.000 2.504 44 N HA 0.349 5.092 4.740 0.004 0.000 0.280 44 N C -1.773 173.752 175.510 0.025 0.000 1.052 44 N CA -0.712 52.341 53.050 0.005 0.000 0.887 44 N CB 1.100 39.603 38.487 0.026 0.000 1.323 44 N HN 0.743 nan 8.380 nan 0.000 0.509 45 Y N 3.299 123.562 120.300 -0.061 0.000 2.335 45 Y HA 0.396 4.948 4.550 0.003 0.000 0.331 45 Y C -0.441 175.452 175.900 -0.011 0.000 1.094 45 Y CA -0.457 57.616 58.100 -0.045 0.000 1.253 45 Y CB 0.644 39.087 38.460 -0.030 0.000 1.203 45 Y HN 0.487 nan 8.280 nan 0.000 0.508 46 N N 6.118 124.468 118.700 -0.583 0.000 2.589 46 N HA 0.232 4.975 4.740 0.004 0.000 0.232 46 N C 0.480 175.523 175.510 -0.779 0.000 1.015 46 N CA 0.334 53.111 53.050 -0.455 0.000 0.931 46 N CB 1.619 39.965 38.487 -0.236 0.000 1.150 46 N HN 0.877 nan 8.380 nan 0.000 0.512 47 A N 2.175 124.638 122.820 -0.595 0.000 1.978 47 A HA -0.101 4.221 4.320 0.004 0.000 0.220 47 A C 2.109 179.572 177.584 -0.202 0.000 1.170 47 A CA 1.932 53.742 52.037 -0.380 0.000 0.636 47 A CB -0.670 18.319 19.000 -0.019 0.000 0.810 47 A HN 0.608 nan 8.150 nan 0.000 0.448 48 G N 0.297 109.002 108.800 -0.159 0.000 2.442 48 G HA2 -0.240 3.723 3.960 0.004 0.000 0.219 48 G HA3 -0.240 3.723 3.960 0.004 0.000 0.219 48 G C 1.089 175.941 174.900 -0.079 0.000 1.141 48 G CA 1.526 46.573 45.100 -0.088 0.000 0.763 48 G HN 0.719 nan 8.290 nan 0.000 0.554 49 D N -1.730 118.602 120.400 -0.113 0.000 2.500 49 D HA 0.032 4.674 4.640 0.004 0.000 0.217 49 D C 0.958 177.222 176.300 -0.061 0.000 1.159 49 D CA -0.451 53.509 54.000 -0.068 0.000 0.828 49 D CB -0.254 40.516 40.800 -0.049 0.000 1.039 49 D HN 0.244 nan 8.370 nan 0.000 0.512 50 R N 0.251 120.674 120.500 -0.129 0.000 3.531 50 R HA -0.134 4.209 4.340 0.004 0.000 0.280 50 R C -0.199 176.128 176.300 0.045 0.000 1.130 50 R CA 0.967 57.043 56.100 -0.041 0.000 0.757 50 R CB -2.849 27.523 30.300 0.120 0.000 1.218 50 R HN 0.513 nan 8.270 nan 0.000 0.454 51 S N -1.237 114.422 115.700 -0.068 0.000 2.718 51 S HA 0.741 5.213 4.470 0.004 0.000 0.300 51 S C 0.083 174.709 174.600 0.042 0.000 1.117 51 S CA -0.617 57.614 58.200 0.051 0.000 1.002 51 S CB 2.810 66.042 63.200 0.053 0.000 1.092 51 S HN 0.104 nan 8.310 nan 0.000 0.542 52 T N 1.574 116.201 114.554 0.122 0.000 2.893 52 T HA 0.501 4.853 4.350 0.004 0.000 0.293 52 T C -1.700 172.969 174.700 -0.051 0.000 1.027 52 T CA -0.734 61.360 62.100 -0.010 0.000 0.988 52 T CB 1.339 70.098 68.868 -0.181 0.000 1.043 52 T HN 0.638 nan 8.240 nan 0.000 0.461 53 D N 1.796 122.128 120.400 -0.112 0.000 2.193 53 D HA 0.368 5.010 4.640 0.004 0.000 0.244 53 D C -0.951 175.291 176.300 -0.098 0.000 1.064 53 D CA -0.130 53.900 54.000 0.050 0.000 0.845 53 D CB 1.447 42.322 40.800 0.125 0.000 1.148 53 D HN 0.436 nan 8.370 nan 0.000 0.464 54 Y N 0.343 120.750 120.300 0.178 0.000 2.376 54 Y HA 0.489 5.042 4.550 0.005 0.000 0.340 54 Y C 1.128 177.113 175.900 0.141 0.000 0.965 54 Y CA -0.228 57.961 58.100 0.149 0.000 1.078 54 Y CB 2.127 40.671 38.460 0.141 0.000 1.193 54 Y HN 0.678 nan 8.280 nan 0.000 0.452 55 G N 2.022 110.973 108.800 0.251 0.000 2.681 55 G HA2 -0.293 3.670 3.960 0.004 0.000 0.220 55 G HA3 -0.293 3.670 3.960 0.004 0.000 0.220 55 G C 0.607 175.545 174.900 0.063 0.000 1.353 55 G CA -0.093 45.098 45.100 0.152 0.000 0.872 55 G HN 0.822 nan 8.290 nan 0.000 0.557 56 I N -0.867 119.663 120.570 -0.066 0.000 2.335 56 I HA -0.019 4.153 4.170 0.004 0.000 0.251 56 I C 2.054 177.958 176.117 -0.357 0.000 1.129 56 I CA 1.864 63.000 61.300 -0.273 0.000 1.402 56 I CB -0.141 37.561 38.000 -0.496 0.000 1.069 56 I HN 0.381 nan 8.210 nan 0.000 0.424 57 F N 0.533 120.519 119.950 0.060 0.000 2.695 57 F HA 0.207 4.737 4.527 0.005 0.000 0.303 57 F C 0.680 176.603 175.800 0.205 0.000 1.091 57 F CA -0.385 57.635 58.000 0.033 0.000 1.300 57 F CB -0.164 38.861 39.000 0.042 0.000 1.071 57 F HN -0.004 nan 8.300 nan 0.000 0.578 58 Q N 1.017 121.020 119.800 0.339 0.000 2.454 58 Q HA -0.205 4.137 4.340 0.004 0.000 0.341 58 Q C -0.327 175.960 176.000 0.478 0.000 1.437 58 Q CA 0.590 56.602 55.803 0.349 0.000 0.935 58 Q CB -1.901 27.009 28.738 0.287 0.000 1.164 58 Q HN 0.450 nan 8.270 nan 0.000 0.373 59 I N 1.099 121.942 120.570 0.456 0.000 2.428 59 I HA 0.140 4.312 4.170 0.004 0.000 0.289 59 I C 1.177 177.546 176.117 0.420 0.000 1.019 59 I CA -0.206 61.336 61.300 0.403 0.000 1.351 59 I CB 0.846 39.049 38.000 0.338 0.000 1.412 59 I HN 0.181 nan 8.210 nan 0.000 0.513 60 N N 3.543 122.498 118.700 0.425 0.000 2.499 60 N HA 0.036 4.779 4.740 0.004 0.000 0.281 60 N C 0.868 176.629 175.510 0.418 0.000 1.098 60 N CA -0.141 53.150 53.050 0.401 0.000 0.979 60 N CB 1.451 40.117 38.487 0.299 0.000 1.121 60 N HN 0.691 nan 8.380 nan 0.000 0.466 61 S N 3.066 118.986 115.700 0.367 0.000 2.603 61 S HA -0.064 4.409 4.470 0.004 0.000 0.229 61 S C 1.617 176.314 174.600 0.161 0.000 0.972 61 S CA 0.285 58.660 58.200 0.291 0.000 0.935 61 S CB 0.018 63.451 63.200 0.388 0.000 0.769 61 S HN 0.717 nan 8.310 nan 0.000 0.536 62 R N -0.519 120.059 120.500 0.130 0.000 2.080 62 R HA 0.090 4.432 4.340 0.004 0.000 0.222 62 R C 1.783 178.079 176.300 -0.007 0.000 1.107 62 R CA 0.995 57.128 56.100 0.056 0.000 0.980 62 R CB -0.216 30.112 30.300 0.046 0.000 0.879 62 R HN 0.507 nan 8.270 nan 0.000 0.439 63 Y N -1.733 118.380 120.300 -0.311 0.000 2.430 63 Y HA 0.189 4.741 4.550 0.004 0.000 0.254 63 Y C 0.546 175.985 175.900 -0.769 0.000 1.088 63 Y CA -0.297 57.410 58.100 -0.656 0.000 1.267 63 Y CB 0.447 38.265 38.460 -1.071 0.000 1.204 63 Y HN 0.043 nan 8.280 nan 0.000 0.515 64 W N -0.730 120.605 121.300 0.059 0.000 2.699 64 W HA 0.255 4.917 4.660 0.004 0.000 0.265 64 W C 0.580 177.080 176.519 -0.032 0.000 1.210 64 W CA 0.482 57.824 57.345 -0.006 0.000 1.414 64 W CB -0.040 29.465 29.460 0.076 0.000 1.043 64 W HN 0.019 nan 8.180 nan 0.000 0.599 65 c N -0.105 118.611 118.600 0.194 0.000 2.889 65 c HA 0.697 5.270 4.570 0.004 0.000 0.307 65 c C -0.525 173.578 174.090 0.022 0.000 1.251 65 c CA -1.294 55.082 56.329 0.079 0.000 1.593 65 c CB 0.918 43.461 42.510 0.053 0.000 2.104 65 c HN 0.195 nan 8.230 nan 0.000 0.476 66 N N 0.904 119.596 118.700 -0.013 0.000 2.419 66 N HA 0.496 5.238 4.740 0.004 0.000 0.277 66 N C 0.042 175.536 175.510 -0.026 0.000 1.006 66 N CA -0.053 52.992 53.050 -0.010 0.000 0.923 66 N CB 1.162 39.645 38.487 -0.006 0.000 1.140 66 N HN 0.886 nan 8.380 nan 0.000 0.488 67 D N 2.035 122.444 120.400 0.015 0.000 2.520 67 D HA 0.192 4.835 4.640 0.004 0.000 0.223 67 D C 1.161 177.495 176.300 0.057 0.000 1.186 67 D CA 0.369 54.388 54.000 0.031 0.000 0.821 67 D CB -0.346 40.516 40.800 0.103 0.000 1.072 67 D HN 0.704 nan 8.370 nan 0.000 0.518 68 G N 2.298 111.125 108.800 0.045 0.000 2.480 68 G HA2 -0.482 3.481 3.960 0.004 0.000 0.246 68 G HA3 -0.482 3.481 3.960 0.004 0.000 0.246 68 G C 1.158 176.090 174.900 0.054 0.000 1.073 68 G CA 1.023 46.148 45.100 0.041 0.000 0.643 68 G HN 0.634 nan 8.290 nan 0.000 0.525 69 K N 0.252 120.697 120.400 0.076 0.000 2.393 69 K HA 0.297 4.619 4.320 0.004 0.000 0.193 69 K C 0.321 176.982 176.600 0.102 0.000 1.026 69 K CA 0.813 57.149 56.287 0.082 0.000 1.064 69 K CB 0.175 32.724 32.500 0.082 0.000 0.833 69 K HN 0.270 nan 8.250 nan 0.000 0.521 70 T N 5.053 119.673 114.554 0.109 0.000 2.794 70 T HA 0.208 4.560 4.350 0.004 0.000 0.296 70 T C -2.395 172.346 174.700 0.069 0.000 0.949 70 T CA -1.340 60.824 62.100 0.107 0.000 1.101 70 T CB 1.164 70.105 68.868 0.122 0.000 0.905 70 T HN 0.187 nan 8.240 nan 0.000 0.516 71 P HA 0.255 nan 4.420 nan 0.000 0.275 71 P C 0.877 178.194 177.300 0.029 0.000 1.228 71 P CA -0.043 63.081 63.100 0.040 0.000 0.786 71 P CB 0.500 32.224 31.700 0.039 0.000 0.927 72 G N 1.887 110.697 108.800 0.018 0.000 2.203 72 G HA2 -0.234 3.728 3.960 0.004 0.000 0.263 72 G HA3 -0.234 3.728 3.960 0.004 0.000 0.263 72 G C 0.743 175.647 174.900 0.006 0.000 1.012 72 G CA 0.277 45.383 45.100 0.009 0.000 0.749 72 G HN 0.817 nan 8.290 nan 0.000 0.512 73 A N -0.100 122.724 122.820 0.007 0.000 2.379 73 A HA 0.553 4.876 4.320 0.004 0.000 0.236 73 A C 1.751 179.318 177.584 -0.029 0.000 1.272 73 A CA 0.941 52.973 52.037 -0.007 0.000 0.886 73 A CB -0.272 18.734 19.000 0.011 0.000 0.962 73 A HN 1.975 nan 8.150 nan 0.000 0.504 74 V N 0.277 120.180 119.914 -0.018 0.000 3.868 74 V HA -0.257 3.865 4.120 0.004 0.000 0.234 74 V C 0.367 176.437 176.094 -0.039 0.000 0.931 74 V CA 0.899 63.186 62.300 -0.021 0.000 0.995 74 V CB -2.465 29.348 31.823 -0.016 0.000 0.633 74 V HN 0.885 nan 8.190 nan 0.000 0.433 75 N N 2.219 120.897 118.700 -0.036 0.000 6.676 75 N HA -0.171 4.571 4.740 0.004 0.000 0.411 75 N C 0.058 175.507 175.510 -0.101 0.000 0.940 75 N CA 1.298 54.319 53.050 -0.047 0.000 1.544 75 N CB -0.355 38.115 38.487 -0.028 0.000 0.789 75 N HN 2.760 nan 8.380 nan 0.000 0.394 76 A N -0.677 122.067 122.820 -0.126 0.000 2.432 76 A HA 0.485 4.808 4.320 0.004 0.000 0.685 76 A C 0.602 178.020 177.584 -0.277 0.000 0.141 76 A CA 1.359 53.252 52.037 -0.239 0.000 0.039 76 A CB -1.936 16.895 19.000 -0.280 0.000 3.967 76 A HN 2.349 nan 8.150 nan 0.000 0.547 77 A N 2.548 125.178 122.820 -0.317 0.000 3.569 77 A HA 0.400 4.722 4.320 0.004 0.000 0.188 77 A C 1.026 178.501 177.584 -0.181 0.000 1.297 77 A CA 1.434 53.329 52.037 -0.237 0.000 1.174 77 A CB -1.322 17.607 19.000 -0.117 0.000 0.814 77 A HN 3.038 nan 8.150 nan 0.000 0.392 78 H N -1.974 117.070 119.070 -0.043 0.000 4.670 78 H HA -0.189 4.370 4.556 0.004 0.000 0.090 78 H C 0.428 175.745 175.328 -0.018 0.000 0.598 78 H CA 1.309 57.340 56.048 -0.028 0.000 1.092 78 H CB -1.960 27.787 29.762 -0.025 0.000 0.458 78 H HN 1.347 nan 8.280 nan 0.000 0.742 79 L N 3.739 125.021 121.223 0.097 0.000 2.360 79 L HA 0.380 4.722 4.340 0.004 0.000 0.276 79 L C 0.863 177.743 176.870 0.018 0.000 1.121 79 L CA 0.508 55.383 54.840 0.058 0.000 0.845 79 L CB 1.257 43.351 42.059 0.058 0.000 1.143 79 L HN 0.395 nan 8.230 nan 0.000 0.452 80 S N 3.646 119.344 115.700 -0.003 0.000 2.549 80 S HA 0.054 4.526 4.470 0.004 0.000 0.279 80 S C 1.430 175.969 174.600 -0.102 0.000 1.321 80 S CA -0.577 57.597 58.200 -0.044 0.000 1.054 80 S CB 0.606 63.783 63.200 -0.037 0.000 0.899 80 S HN 0.919 nan 8.310 nan 0.000 0.497 81 c N 3.619 122.092 118.600 -0.212 0.000 2.411 81 c HA -0.048 4.524 4.570 0.004 0.000 0.279 81 c C 3.058 176.917 174.090 -0.384 0.000 1.288 81 c CA 1.154 57.203 56.329 -0.467 0.000 1.764 81 c CB -1.774 40.113 42.510 -1.039 0.000 1.974 81 c HN 1.012 nan 8.230 nan 0.000 0.498 82 S N 0.758 116.326 115.700 -0.219 0.000 2.420 82 S HA -0.173 4.300 4.470 0.004 0.000 0.237 82 S C 1.950 176.525 174.600 -0.042 0.000 1.023 82 S CA 1.491 59.637 58.200 -0.090 0.000 0.991 82 S CB -0.240 62.933 63.200 -0.044 0.000 0.792 82 S HN 0.661 nan 8.310 nan 0.000 0.488 83 A N 0.757 123.551 122.820 -0.045 0.000 2.067 83 A HA 0.155 4.477 4.320 0.004 0.000 0.219 83 A C 1.796 179.391 177.584 0.017 0.000 1.158 83 A CA 0.934 52.967 52.037 -0.006 0.000 0.661 83 A CB -0.457 18.543 19.000 -0.000 0.000 0.801 83 A HN 0.609 nan 8.150 nan 0.000 0.452 84 L N -0.921 120.312 121.223 0.016 0.000 2.611 84 L HA 0.209 4.551 4.340 0.004 0.000 0.229 84 L C 0.902 177.834 176.870 0.103 0.000 1.137 84 L CA 0.019 54.904 54.840 0.075 0.000 0.901 84 L CB -0.061 42.071 42.059 0.123 0.000 1.098 84 L HN 0.294 nan 8.230 nan 0.000 0.456 85 L N -0.997 120.273 121.223 0.079 0.000 2.906 85 L HA 0.222 4.565 4.340 0.004 0.000 0.255 85 L C 0.602 177.510 176.870 0.064 0.000 1.166 85 L CA -0.132 54.766 54.840 0.097 0.000 0.977 85 L CB 0.252 42.385 42.059 0.123 0.000 1.313 85 L HN 0.289 nan 8.230 nan 0.000 0.549 86 Q N 0.189 120.020 119.800 0.052 0.000 2.368 86 Q HA 0.020 4.363 4.340 0.004 0.000 0.237 86 Q C 0.152 176.181 176.000 0.050 0.000 0.987 86 Q CA -0.386 55.441 55.803 0.040 0.000 0.896 86 Q CB 1.220 29.977 28.738 0.032 0.000 1.241 86 Q HN 0.017 nan 8.270 nan 0.000 0.485 87 D N 0.223 120.643 120.400 0.032 0.000 2.183 87 D HA -0.098 4.545 4.640 0.004 0.000 0.203 87 D C 0.201 176.542 176.300 0.068 0.000 0.969 87 D CA 0.887 54.902 54.000 0.024 0.000 0.842 87 D CB 0.048 40.831 40.800 -0.029 0.000 0.957 87 D HN 0.363 nan 8.370 nan 0.000 0.484 88 N N 1.286 120.019 118.700 0.055 0.000 2.430 88 N HA 0.014 4.757 4.740 0.004 0.000 0.265 88 N C 0.861 176.414 175.510 0.071 0.000 1.100 88 N CA -0.078 53.012 53.050 0.067 0.000 0.961 88 N CB 0.822 39.329 38.487 0.034 0.000 1.075 88 N HN 0.124 nan 8.380 nan 0.000 0.478 89 I N 1.413 122.032 120.570 0.081 0.000 3.810 89 I HA 0.210 4.382 4.170 0.004 0.000 0.322 89 I C 1.565 177.686 176.117 0.007 0.000 1.288 89 I CA -0.300 61.018 61.300 0.030 0.000 1.143 89 I CB 0.047 38.022 38.000 -0.043 0.000 1.012 89 I HN 0.337 nan 8.210 nan 0.000 0.423 90 A N 2.038 124.862 122.820 0.006 0.000 1.892 90 A HA -0.237 4.086 4.320 0.004 0.000 0.218 90 A C 1.932 179.507 177.584 -0.015 0.000 1.188 90 A CA 2.379 54.406 52.037 -0.016 0.000 0.631 90 A CB -0.608 18.385 19.000 -0.011 0.000 0.822 90 A HN 0.523 nan 8.150 nan 0.000 0.447 91 D N -0.221 120.182 120.400 0.006 0.000 2.149 91 D HA 0.012 4.655 4.640 0.004 0.000 0.201 91 D C 2.238 178.555 176.300 0.028 0.000 0.972 91 D CA 1.365 55.373 54.000 0.012 0.000 0.835 91 D CB -0.443 40.370 40.800 0.022 0.000 0.966 91 D HN 0.445 nan 8.370 nan 0.000 0.476 92 A N 0.781 123.634 122.820 0.055 0.000 1.902 92 A HA -0.120 4.203 4.320 0.004 0.000 0.217 92 A C 2.528 180.187 177.584 0.124 0.000 1.181 92 A CA 1.018 53.133 52.037 0.129 0.000 0.623 92 A CB -0.697 18.394 19.000 0.152 0.000 0.818 92 A HN 0.132 nan 8.150 nan 0.000 0.443 93 V N -0.209 119.729 119.914 0.040 0.000 2.358 93 V HA -0.225 3.897 4.120 0.004 0.000 0.246 93 V C 3.056 179.018 176.094 -0.220 0.000 1.047 93 V CA 1.826 64.051 62.300 -0.124 0.000 1.035 93 V CB -1.099 30.626 31.823 -0.163 0.000 0.658 93 V HN 0.616 nan 8.190 nan 0.000 0.452 94 A N -1.231 121.509 122.820 -0.135 0.000 1.940 94 A HA -0.308 4.015 4.320 0.004 0.000 0.219 94 A C 2.418 179.934 177.584 -0.112 0.000 1.176 94 A CA 2.233 54.193 52.037 -0.130 0.000 0.631 94 A CB -1.156 17.807 19.000 -0.062 0.000 0.814 94 A HN 0.612 nan 8.150 nan 0.000 0.446 95 C N -0.983 118.280 119.300 -0.063 0.000 2.453 95 C HA 0.169 4.632 4.460 0.004 0.000 0.277 95 C C 3.203 178.120 174.990 -0.122 0.000 1.262 95 C CA 1.120 60.115 59.018 -0.039 0.000 1.718 95 C CB -1.281 26.483 27.740 0.040 0.000 2.031 95 C HN 0.688 nan 8.230 nan 0.000 0.480 96 A N 0.221 122.955 122.820 -0.143 0.000 1.940 96 A HA -0.205 4.118 4.320 0.004 0.000 0.219 96 A C 2.183 179.674 177.584 -0.154 0.000 1.176 96 A CA 1.912 53.849 52.037 -0.166 0.000 0.631 96 A CB -0.582 18.055 19.000 -0.606 0.000 0.814 96 A HN 0.782 nan 8.150 nan 0.000 0.446 97 K N -1.021 119.193 120.400 -0.310 0.000 2.097 97 K HA -0.143 4.179 4.320 0.004 0.000 0.205 97 K C 2.303 178.893 176.600 -0.017 0.000 1.050 97 K CA 1.329 57.433 56.287 -0.305 0.000 0.938 97 K CB -0.121 31.944 32.500 -0.725 0.000 0.718 97 K HN 0.341 nan 8.250 nan 0.000 0.442 98 R N 1.443 121.906 120.500 -0.062 0.000 2.083 98 R HA -0.117 4.225 4.340 0.004 0.000 0.237 98 R C 1.878 178.138 176.300 -0.067 0.000 1.137 98 R CA 1.498 57.605 56.100 0.011 0.000 0.951 98 R CB -0.892 29.440 30.300 0.054 0.000 0.851 98 R HN -0.038 nan 8.270 nan 0.000 0.434 99 V N 0.750 120.445 119.914 -0.365 0.000 2.287 99 V HA -0.251 3.872 4.120 0.004 0.000 0.248 99 V C 2.277 178.229 176.094 -0.238 0.000 1.053 99 V CA 1.948 63.830 62.300 -0.696 0.000 1.027 99 V CB -0.721 30.492 31.823 -1.016 0.000 0.646 99 V HN 0.479 nan 8.190 nan 0.000 0.447 100 V N -1.694 118.206 119.914 -0.023 0.000 3.380 100 V HA -0.005 4.118 4.120 0.004 0.000 0.268 100 V C 2.190 178.340 176.094 0.093 0.000 1.168 100 V CA 1.152 63.495 62.300 0.070 0.000 1.156 100 V CB -0.970 30.974 31.823 0.201 0.000 0.785 100 V HN 0.409 nan 8.190 nan 0.000 0.487 101 R N 0.487 121.060 120.500 0.121 0.000 2.235 101 R HA 0.033 4.375 4.340 0.004 0.000 0.213 101 R C 0.293 176.642 176.300 0.083 0.000 1.059 101 R CA 0.710 56.877 56.100 0.111 0.000 0.997 101 R CB -0.195 30.189 30.300 0.140 0.000 0.884 101 R HN 0.548 nan 8.270 nan 0.000 0.462 102 D N -0.047 120.409 120.400 0.092 0.000 2.357 102 D HA 0.040 4.683 4.640 0.004 0.000 0.242 102 D C -1.367 174.950 176.300 0.029 0.000 1.153 102 D CA -1.797 52.254 54.000 0.085 0.000 0.918 102 D CB 0.608 41.492 40.800 0.141 0.000 1.181 102 D HN -0.165 nan 8.370 nan 0.000 0.435 103 P HA -0.188 nan 4.420 nan 0.000 0.216 103 P C 1.077 178.364 177.300 -0.022 0.000 1.153 103 P CA 1.354 64.450 63.100 -0.006 0.000 0.858 103 P CB 0.220 31.917 31.700 -0.006 0.000 0.789 104 Q N -0.767 119.017 119.800 -0.027 0.000 2.234 104 Q HA -0.066 4.277 4.340 0.004 0.000 0.206 104 Q C 1.441 177.396 176.000 -0.074 0.000 0.980 104 Q CA 1.088 56.866 55.803 -0.041 0.000 0.869 104 Q CB -0.666 28.045 28.738 -0.045 0.000 0.912 104 Q HN 0.294 nan 8.270 nan 0.000 0.436 105 G N 0.966 109.720 108.800 -0.077 0.000 2.566 105 G HA2 -0.375 3.588 3.960 0.004 0.000 0.280 105 G HA3 -0.375 3.588 3.960 0.004 0.000 0.280 105 G C 0.485 175.289 174.900 -0.160 0.000 1.225 105 G CA 0.175 45.207 45.100 -0.115 0.000 0.966 105 G HN 0.376 nan 8.290 nan 0.000 0.560 106 I N 1.408 121.785 120.570 -0.322 0.000 2.567 106 I HA -0.005 4.168 4.170 0.004 0.000 0.257 106 I C 2.628 178.607 176.117 -0.230 0.000 1.184 106 I CA 1.828 62.870 61.300 -0.431 0.000 1.451 106 I CB -0.198 37.089 38.000 -1.188 0.000 1.089 106 I HN 0.489 nan 8.210 nan 0.000 0.441 107 R N 0.199 120.583 120.500 -0.193 0.000 2.341 107 R HA -0.037 4.306 4.340 0.004 0.000 0.213 107 R C 2.161 178.516 176.300 0.091 0.000 1.082 107 R CA 0.783 56.924 56.100 0.068 0.000 1.017 107 R CB -0.382 29.958 30.300 0.068 0.000 0.860 107 R HN 0.462 nan 8.270 nan 0.000 0.473 108 A N 0.236 123.049 122.820 -0.012 0.000 2.067 108 A HA -0.107 4.216 4.320 0.004 0.000 0.219 108 A C 0.255 177.772 177.584 -0.110 0.000 1.158 108 A CA 0.497 52.448 52.037 -0.145 0.000 0.661 108 A CB -0.054 18.716 19.000 -0.383 0.000 0.801 108 A HN 0.269 nan 8.150 nan 0.000 0.452 109 W N -0.423 120.911 121.300 0.056 0.000 2.314 109 W HA 0.355 5.017 4.660 0.004 0.000 0.310 109 W C 1.060 177.668 176.519 0.148 0.000 1.075 109 W CA -0.698 56.713 57.345 0.110 0.000 1.253 109 W CB 1.380 30.918 29.460 0.130 0.000 1.238 109 W HN 0.007 nan 8.180 nan 0.000 0.440 110 V N 4.816 124.905 119.914 0.291 0.000 2.626 110 V HA -0.252 3.870 4.120 0.004 0.000 0.252 110 V C 1.946 178.151 176.094 0.184 0.000 1.067 110 V CA 2.762 65.180 62.300 0.197 0.000 1.081 110 V CB -0.298 31.595 31.823 0.116 0.000 0.686 110 V HN 0.620 nan 8.190 nan 0.000 0.468 111 A N -0.864 122.092 122.820 0.226 0.000 1.933 111 A HA -0.268 4.055 4.320 0.004 0.000 0.218 111 A C 1.922 179.569 177.584 0.104 0.000 1.175 111 A CA 1.904 54.026 52.037 0.142 0.000 0.628 111 A CB -1.086 18.025 19.000 0.185 0.000 0.814 111 A HN 0.871 nan 8.150 nan 0.000 0.444 112 W N 0.715 122.056 121.300 0.069 0.000 2.358 112 W HA -0.181 4.482 4.660 0.004 0.000 0.303 112 W C 2.374 178.882 176.519 -0.019 0.000 1.208 112 W CA 2.025 59.375 57.345 0.009 0.000 1.274 112 W CB -0.106 29.366 29.460 0.020 0.000 1.138 112 W HN 0.250 nan 8.180 nan 0.000 0.515 113 R N -0.224 120.310 120.500 0.058 0.000 2.075 113 R HA -0.150 4.192 4.340 0.004 0.000 0.232 113 R C 1.900 178.066 176.300 -0.224 0.000 1.126 113 R CA 1.658 57.697 56.100 -0.100 0.000 0.963 113 R CB -0.732 29.613 30.300 0.075 0.000 0.858 113 R HN 0.199 nan 8.270 nan 0.000 0.435 114 N N 0.266 118.863 118.700 -0.171 0.000 2.142 114 N HA -0.094 4.649 4.740 0.004 0.000 0.186 114 N C 1.489 176.807 175.510 -0.319 0.000 1.023 114 N CA 1.173 54.099 53.050 -0.206 0.000 0.852 114 N CB 0.024 38.411 38.487 -0.167 0.000 0.998 114 N HN 0.161 nan 8.380 nan 0.000 0.424 115 R N -1.055 119.199 120.500 -0.410 0.000 2.373 115 R HA 0.322 4.665 4.340 0.004 0.000 0.221 115 R C 1.032 177.061 176.300 -0.452 0.000 0.893 115 R CA 0.176 55.947 56.100 -0.548 0.000 1.049 115 R CB 0.143 29.918 30.300 -0.875 0.000 1.119 115 R HN 0.276 nan 8.270 nan 0.000 0.535 116 c N -0.120 118.127 118.600 -0.589 0.000 2.878 116 c HA 0.172 4.744 4.570 0.004 0.000 0.490 116 c C 1.234 174.829 174.090 -0.824 0.000 1.339 116 c CA -0.435 55.505 56.329 -0.649 0.000 2.353 116 c CB 0.084 42.109 42.510 -0.808 0.000 3.174 116 c HN 0.384 nan 8.230 nan 0.000 0.569 117 Q N 2.192 121.220 119.800 -1.287 0.000 2.315 117 Q HA 0.011 4.354 4.340 0.004 0.000 0.289 117 Q C -0.127 175.630 176.000 -0.405 0.000 1.044 117 Q CA 0.945 56.152 55.803 -0.994 0.000 0.920 117 Q CB -0.032 28.132 28.738 -0.956 0.000 1.214 117 Q HN 0.687 nan 8.270 nan 0.000 0.392 118 N N 1.561 120.132 118.700 -0.214 0.000 2.725 118 N HA -0.229 4.513 4.740 0.004 0.000 0.249 118 N C -1.223 174.229 175.510 -0.097 0.000 1.103 118 N CA 0.884 53.873 53.050 -0.102 0.000 0.707 118 N CB -0.583 37.855 38.487 -0.082 0.000 1.043 118 N HN 0.566 nan 8.380 nan 0.000 0.553 119 R N -0.043 120.396 120.500 -0.101 0.000 2.888 119 R HA 0.335 4.678 4.340 0.004 0.000 0.266 119 R C -0.915 175.391 176.300 0.009 0.000 1.020 119 R CA -0.914 55.154 56.100 -0.054 0.000 0.963 119 R CB 1.004 31.265 30.300 -0.065 0.000 1.197 119 R HN 0.008 nan 8.270 nan 0.000 0.481 120 D N 1.810 122.228 120.400 0.029 0.000 2.393 120 D HA 0.072 4.714 4.640 0.004 0.000 0.232 120 D C 0.844 177.210 176.300 0.110 0.000 1.192 120 D CA -0.271 53.761 54.000 0.053 0.000 0.882 120 D CB 1.056 41.873 40.800 0.028 0.000 1.038 120 D HN 0.368 nan 8.370 nan 0.000 0.499 121 V N 2.011 122.024 119.914 0.166 0.000 3.596 121 V HA 0.187 4.309 4.120 0.004 0.000 0.289 121 V C 1.910 178.176 176.094 0.287 0.000 1.336 121 V CA -0.036 62.471 62.300 0.346 0.000 1.137 121 V CB -0.578 31.435 31.823 0.316 0.000 0.966 121 V HN 0.318 nan 8.190 nan 0.000 0.428 122 R N 1.826 122.411 120.500 0.142 0.000 2.127 122 R HA -0.200 4.143 4.340 0.004 0.000 0.238 122 R C 2.429 178.765 176.300 0.060 0.000 1.134 122 R CA 2.023 58.183 56.100 0.100 0.000 0.975 122 R CB -0.397 29.938 30.300 0.058 0.000 0.865 122 R HN 0.873 nan 8.270 nan 0.000 0.447 123 Q N -0.180 119.601 119.800 -0.031 0.000 2.197 123 Q HA -0.225 4.117 4.340 0.004 0.000 0.207 123 Q C 1.173 177.064 176.000 -0.181 0.000 0.984 123 Q CA 1.743 57.448 55.803 -0.164 0.000 0.869 123 Q CB -0.573 27.966 28.738 -0.333 0.000 0.906 123 Q HN 0.469 nan 8.270 nan 0.000 0.426 124 Y N 1.226 121.577 120.300 0.085 0.000 2.421 124 Y HA -0.061 4.491 4.550 0.003 0.000 0.292 124 Y C 2.227 178.166 175.900 0.064 0.000 1.136 124 Y CA 1.038 59.196 58.100 0.095 0.000 1.255 124 Y CB 0.204 38.745 38.460 0.135 0.000 0.991 124 Y HN 0.227 nan 8.280 nan 0.000 0.552 125 V N -1.906 118.106 119.914 0.164 0.000 3.528 125 V HA 0.111 4.234 4.120 0.004 0.000 0.294 125 V C 0.538 176.666 176.094 0.057 0.000 1.404 125 V CA -0.498 61.864 62.300 0.102 0.000 1.065 125 V CB -0.762 31.126 31.823 0.109 0.000 0.904 125 V HN 0.317 nan 8.190 nan 0.000 0.435 126 Q N 1.609 121.433 119.800 0.040 0.000 2.263 126 Q HA 0.358 4.701 4.340 0.004 0.000 0.289 126 Q C 1.057 177.066 176.000 0.016 0.000 1.061 126 Q CA 0.807 56.622 55.803 0.020 0.000 0.927 126 Q CB 0.316 29.054 28.738 -0.000 0.000 1.154 126 Q HN 1.076 nan 8.270 nan 0.000 0.378 127 G N 2.256 111.065 108.800 0.015 0.000 2.184 127 G HA2 -0.328 3.634 3.960 0.004 0.000 0.264 127 G HA3 -0.328 3.634 3.960 0.004 0.000 0.264 127 G C 0.513 175.421 174.900 0.012 0.000 0.975 127 G CA 0.160 45.267 45.100 0.012 0.000 0.642 127 G HN 0.766 nan 8.290 nan 0.000 0.536 128 c N 0.621 119.230 118.600 0.016 0.000 2.562 128 c HA 0.519 5.092 4.570 0.004 0.000 0.266 128 c C 2.282 176.379 174.090 0.012 0.000 1.382 128 c CA 0.554 56.890 56.329 0.012 0.000 1.742 128 c CB -0.993 41.523 42.510 0.012 0.000 1.812 128 c HN 2.093 nan 8.230 nan 0.000 0.559 129 G N 1.389 110.198 108.800 0.015 0.000 2.272 129 G HA2 -0.120 3.843 3.960 0.004 0.000 0.280 129 G HA3 -0.120 3.843 3.960 0.004 0.000 0.280 129 G C -0.069 174.841 174.900 0.017 0.000 1.067 129 G CA 0.575 45.684 45.100 0.015 0.000 0.902 129 G HN 0.999 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.839 31.823 0.026 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556