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 3ln2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE DDPQGIRAWV AWRNHcQNRD 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 0.000 176.565 176.600 -0.058 0.000 0.988 1 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 1 K CB 0.000 32.373 32.500 -0.211 0.000 1.064 2 V N 5.124 125.003 119.914 -0.059 0.000 2.347 2 V HA 0.425 4.534 4.120 -0.018 0.000 0.280 2 V C -0.168 175.930 176.094 0.007 0.000 1.021 2 V CA -0.626 61.698 62.300 0.041 0.000 0.847 2 V CB 0.520 32.373 31.823 0.051 0.000 0.990 2 V HN 0.558 nan 8.190 nan 0.000 0.444 3 F N 2.905 122.867 119.950 0.020 0.000 2.471 3 F HA 0.242 4.757 4.527 -0.020 0.000 0.353 3 F C 1.001 176.769 175.800 -0.053 0.000 1.113 3 F CA 0.229 58.197 58.000 -0.054 0.000 1.262 3 F CB 0.631 39.542 39.000 -0.148 0.000 1.146 3 F HN 0.477 nan 8.300 nan 0.000 0.578 4 E N 3.710 123.966 120.200 0.093 0.000 2.349 4 E HA 0.082 4.421 4.350 -0.018 0.000 0.265 4 E C 1.158 177.717 176.600 -0.069 0.000 1.064 4 E CA -0.361 56.062 56.400 0.040 0.000 0.886 4 E CB 0.956 30.668 29.700 0.019 0.000 1.036 4 E HN 0.738 nan 8.360 nan 0.000 0.413 5 R N 2.561 123.004 120.500 -0.095 0.000 2.122 5 R HA -0.210 4.119 4.340 -0.018 0.000 0.236 5 R C 2.105 178.319 176.300 -0.143 0.000 1.129 5 R CA 2.627 58.602 56.100 -0.208 0.000 0.925 5 R CB -0.625 29.677 30.300 0.003 0.000 0.850 5 R HN 0.677 nan 8.270 nan 0.000 0.431 6 c N 0.509 119.080 118.600 -0.048 0.000 2.435 6 c HA -0.034 4.525 4.570 -0.018 0.000 0.279 6 c C 2.542 176.622 174.090 -0.017 0.000 1.321 6 c CA 0.732 57.047 56.329 -0.023 0.000 1.752 6 c CB -0.852 41.657 42.510 -0.002 0.000 1.959 6 c HN 0.662 nan 8.230 nan 0.000 0.500 7 E N 0.650 120.855 120.200 0.007 0.000 2.058 7 E HA -0.265 4.074 4.350 -0.018 0.000 0.194 7 E C 2.036 178.686 176.600 0.083 0.000 0.997 7 E CA 1.306 57.751 56.400 0.074 0.000 0.801 7 E CB -0.203 29.571 29.700 0.124 0.000 0.746 7 E HN 0.506 nan 8.360 nan 0.000 0.450 8 L N 0.801 122.007 121.223 -0.028 0.000 2.056 8 L HA -0.047 4.282 4.340 -0.018 0.000 0.207 8 L C 2.268 178.997 176.870 -0.234 0.000 1.078 8 L CA 2.102 56.743 54.840 -0.332 0.000 0.749 8 L CB -0.777 40.916 42.059 -0.610 0.000 0.901 8 L HN 0.186 nan 8.230 nan 0.000 0.433 9 A N -0.254 122.483 122.820 -0.137 0.000 1.883 9 A HA -0.236 4.073 4.320 -0.018 0.000 0.217 9 A C 2.433 179.991 177.584 -0.043 0.000 1.186 9 A CA 1.931 53.932 52.037 -0.061 0.000 0.624 9 A CB -0.562 18.432 19.000 -0.011 0.000 0.822 9 A HN 0.502 nan 8.150 nan 0.000 0.444 10 R N -1.092 119.390 120.500 -0.029 0.000 2.081 10 R HA -0.082 4.247 4.340 -0.018 0.000 0.235 10 R C 2.303 178.587 176.300 -0.026 0.000 1.131 10 R CA 1.753 57.845 56.100 -0.014 0.000 0.960 10 R CB -0.766 29.536 30.300 0.004 0.000 0.856 10 R HN 0.547 nan 8.270 nan 0.000 0.436 11 T N 1.753 116.284 114.554 -0.038 0.000 2.708 11 T HA -0.099 4.240 4.350 -0.018 0.000 0.266 11 T C 1.914 176.553 174.700 -0.102 0.000 1.037 11 T CA 1.093 63.163 62.100 -0.049 0.000 1.146 11 T CB -0.159 68.684 68.868 -0.042 0.000 0.865 11 T HN 0.127 nan 8.240 nan 0.000 0.435 12 L N 0.586 121.720 121.223 -0.147 0.000 2.046 12 L HA -0.081 4.248 4.340 -0.018 0.000 0.208 12 L C 2.708 179.506 176.870 -0.120 0.000 1.077 12 L CA 1.322 56.063 54.840 -0.165 0.000 0.747 12 L CB -0.461 41.501 42.059 -0.161 0.000 0.896 12 L HN 0.225 nan 8.230 nan 0.000 0.432 13 K N 0.638 121.000 120.400 -0.064 0.000 2.026 13 K HA -0.251 4.058 4.320 -0.018 0.000 0.208 13 K C 2.337 178.917 176.600 -0.034 0.000 1.048 13 K CA 1.549 57.819 56.287 -0.028 0.000 0.929 13 K CB -0.078 32.421 32.500 -0.002 0.000 0.713 13 K HN 0.113 nan 8.250 nan 0.000 0.439 14 R N 0.607 121.085 120.500 -0.036 0.000 2.120 14 R HA -0.079 4.250 4.340 -0.018 0.000 0.234 14 R C 1.506 177.779 176.300 -0.044 0.000 1.123 14 R CA 1.218 57.300 56.100 -0.029 0.000 0.975 14 R CB -0.120 30.169 30.300 -0.020 0.000 0.866 14 R HN 0.242 nan 8.270 nan 0.000 0.446 15 L N 0.355 121.533 121.223 -0.076 0.000 2.653 15 L HA 0.250 4.579 4.340 -0.018 0.000 0.232 15 L C 0.740 177.530 176.870 -0.134 0.000 1.169 15 L CA 0.393 55.171 54.840 -0.104 0.000 0.951 15 L CB 0.504 42.484 42.059 -0.131 0.000 1.181 15 L HN 0.606 nan 8.230 nan 0.000 0.460 16 G N -0.496 108.250 108.800 -0.091 0.000 2.147 16 G HA2 -0.282 3.667 3.960 -0.018 0.000 0.244 16 G HA3 -0.282 3.667 3.960 -0.018 0.000 0.244 16 G C 0.796 175.654 174.900 -0.069 0.000 1.005 16 G CA 0.189 45.257 45.100 -0.054 0.000 0.713 16 G HN 0.164 nan 8.290 nan 0.000 0.515 17 M N 0.108 119.619 119.600 -0.148 0.000 2.476 17 M HA 0.140 4.609 4.480 -0.018 0.000 0.262 17 M C 0.916 177.291 176.300 0.124 0.000 1.111 17 M CA 0.333 55.497 55.300 -0.226 0.000 1.127 17 M CB -0.486 31.725 32.600 -0.649 0.000 1.376 17 M HN 0.269 nan 8.290 nan 0.000 0.465 18 D N 1.191 121.662 120.400 0.118 0.000 2.346 18 D HA 0.306 4.935 4.640 -0.018 0.000 0.267 18 D C 1.146 177.558 176.300 0.187 0.000 1.320 18 D CA 1.244 55.351 54.000 0.178 0.000 0.951 18 D CB 0.004 40.867 40.800 0.105 0.000 1.079 18 D HN 0.567 nan 8.370 nan 0.000 0.509 19 G N 3.581 112.520 108.800 0.232 0.000 2.157 19 G HA2 -0.323 3.626 3.960 -0.018 0.000 0.239 19 G HA3 -0.323 3.626 3.960 -0.018 0.000 0.239 19 G C 0.244 175.250 174.900 0.176 0.000 0.982 19 G CA 0.069 45.263 45.100 0.156 0.000 0.650 19 G HN 0.587 nan 8.290 nan 0.000 0.527 20 Y N 2.459 122.876 120.300 0.195 0.000 2.650 20 Y HA 0.361 4.900 4.550 -0.018 0.000 0.331 20 Y C 1.470 177.457 175.900 0.144 0.000 1.165 20 Y CA 0.524 58.725 58.100 0.168 0.000 1.473 20 Y CB 0.372 38.947 38.460 0.193 0.000 1.224 20 Y HN 0.326 nan 8.280 nan 0.000 0.533 21 R N 4.052 124.308 120.500 -0.406 0.000 3.516 21 R HA -0.202 4.127 4.340 -0.018 0.000 0.271 21 R C 0.984 177.219 176.300 -0.110 0.000 1.098 21 R CA 0.940 56.888 56.100 -0.252 0.000 0.732 21 R CB -2.209 27.990 30.300 -0.169 0.000 1.152 21 R HN 1.433 nan 8.270 nan 0.000 0.455 22 G N -0.493 108.265 108.800 -0.069 0.000 2.155 22 G HA2 -0.328 3.621 3.960 -0.018 0.000 0.257 22 G HA3 -0.328 3.621 3.960 -0.018 0.000 0.257 22 G C 0.274 175.145 174.900 -0.048 0.000 0.983 22 G CA 0.461 45.534 45.100 -0.044 0.000 0.676 22 G HN 0.438 nan 8.290 nan 0.000 0.528 23 I N 2.260 122.801 120.570 -0.048 0.000 2.312 23 I HA 0.376 4.535 4.170 -0.018 0.000 0.290 23 I C 1.144 177.230 176.117 -0.050 0.000 1.008 23 I CA -0.302 60.886 61.300 -0.187 0.000 1.226 23 I CB 1.496 39.167 38.000 -0.548 0.000 1.371 23 I HN 0.313 nan 8.210 nan 0.000 0.468 24 S N 5.585 121.265 115.700 -0.033 0.000 2.584 24 S HA 0.089 4.548 4.470 -0.018 0.000 0.270 24 S C 0.994 175.689 174.600 0.159 0.000 1.346 24 S CA -0.636 57.610 58.200 0.076 0.000 1.018 24 S CB 1.201 64.442 63.200 0.069 0.000 0.899 24 S HN 0.613 nan 8.310 nan 0.000 0.542 25 L N 2.385 123.743 121.223 0.225 0.000 2.042 25 L HA -0.007 4.322 4.340 -0.018 0.000 0.210 25 L C 2.625 179.628 176.870 0.221 0.000 1.076 25 L CA 2.440 57.444 54.840 0.273 0.000 0.749 25 L CB -1.570 40.590 42.059 0.169 0.000 0.893 25 L HN 0.964 nan 8.230 nan 0.000 0.432 26 A N -0.766 122.152 122.820 0.164 0.000 1.933 26 A HA -0.221 4.088 4.320 -0.018 0.000 0.218 26 A C 2.150 179.792 177.584 0.096 0.000 1.175 26 A CA 1.839 53.974 52.037 0.164 0.000 0.628 26 A CB -0.736 18.373 19.000 0.182 0.000 0.814 26 A HN 0.632 nan 8.150 nan 0.000 0.444 27 N N -1.117 117.631 118.700 0.081 0.000 2.142 27 N HA -0.169 4.560 4.740 -0.018 0.000 0.186 27 N C 1.641 177.158 175.510 0.012 0.000 1.023 27 N CA 1.387 54.481 53.050 0.073 0.000 0.852 27 N CB -0.348 38.145 38.487 0.010 0.000 0.998 27 N HN 0.775 nan 8.380 nan 0.000 0.424 28 W N 1.258 122.555 121.300 -0.004 0.000 2.363 28 W HA -0.010 4.637 4.660 -0.021 0.000 0.296 28 W C 2.467 179.000 176.519 0.022 0.000 1.212 28 W CA 0.207 57.523 57.345 -0.048 0.000 1.260 28 W CB -0.109 29.320 29.460 -0.052 0.000 1.131 28 W HN 0.011 nan 8.180 nan 0.000 0.530 29 M N -0.851 118.879 119.600 0.217 0.000 2.086 29 M HA -0.215 4.254 4.480 -0.018 0.000 0.261 29 M C 2.242 178.479 176.300 -0.105 0.000 1.067 29 M CA 1.329 56.695 55.300 0.109 0.000 1.116 29 M CB -1.945 30.727 32.600 0.120 0.000 1.348 29 M HN 0.190 nan 8.290 nan 0.000 0.407 30 c N 0.741 119.076 118.600 -0.442 0.000 2.413 30 c HA -0.168 4.391 4.570 -0.018 0.000 0.276 30 c C 2.838 176.973 174.090 0.075 0.000 1.248 30 c CA 0.952 56.958 56.329 -0.539 0.000 1.742 30 c CB -1.282 41.030 42.510 -0.329 0.000 2.017 30 c HN 0.539 nan 8.230 nan 0.000 0.481 31 L N 2.006 123.332 121.223 0.172 0.000 2.017 31 L HA 0.051 4.380 4.340 -0.018 0.000 0.208 31 L C 2.618 179.578 176.870 0.150 0.000 1.073 31 L CA 2.675 57.627 54.840 0.186 0.000 0.745 31 L CB -0.989 41.053 42.059 -0.029 0.000 0.894 31 L HN 0.337 nan 8.230 nan 0.000 0.432 32 A N -0.628 122.303 122.820 0.185 0.000 1.930 32 A HA -0.230 4.079 4.320 -0.018 0.000 0.217 32 A C 2.333 179.909 177.584 -0.013 0.000 1.175 32 A CA 1.846 53.950 52.037 0.110 0.000 0.627 32 A CB -0.601 18.483 19.000 0.140 0.000 0.815 32 A HN 0.465 nan 8.150 nan 0.000 0.443 33 K N -0.822 119.527 120.400 -0.084 0.000 2.002 33 K HA -0.169 4.140 4.320 -0.018 0.000 0.209 33 K C 1.565 177.913 176.600 -0.420 0.000 1.048 33 K CA 1.903 57.874 56.287 -0.527 0.000 0.930 33 K CB -0.563 31.732 32.500 -0.342 0.000 0.714 33 K HN 0.617 nan 8.250 nan 0.000 0.438 34 W N 1.105 122.335 121.300 -0.118 0.000 2.518 34 W HA 0.024 4.668 4.660 -0.026 0.000 0.273 34 W C 2.068 178.565 176.519 -0.038 0.000 1.247 34 W CA 0.411 57.700 57.345 -0.093 0.000 1.288 34 W CB 0.214 29.647 29.460 -0.045 0.000 1.107 34 W HN 0.119 nan 8.180 nan 0.000 0.586 35 E N -0.485 119.821 120.200 0.176 0.000 2.076 35 E HA -0.106 4.233 4.350 -0.018 0.000 0.190 35 E C 1.963 178.603 176.600 0.067 0.000 0.979 35 E CA 1.830 58.318 56.400 0.146 0.000 0.807 35 E CB -0.453 29.323 29.700 0.127 0.000 0.761 35 E HN 0.323 nan 8.360 nan 0.000 0.454 36 S N -2.418 113.272 115.700 -0.016 0.000 2.744 36 S HA 0.299 4.758 4.470 -0.018 0.000 0.265 36 S C 1.316 175.853 174.600 -0.104 0.000 1.065 36 S CA 0.493 58.672 58.200 -0.034 0.000 1.191 36 S CB 0.887 64.078 63.200 -0.016 0.000 1.150 36 S HN 0.238 nan 8.310 nan 0.000 0.646 37 G N 1.439 110.091 108.800 -0.247 0.000 2.249 37 G HA2 -0.309 3.640 3.960 -0.018 0.000 0.273 37 G HA3 -0.309 3.640 3.960 -0.018 0.000 0.273 37 G C 0.298 175.032 174.900 -0.276 0.000 1.036 37 G CA 0.252 45.113 45.100 -0.399 0.000 0.824 37 G HN 0.970 nan 8.290 nan 0.000 0.504 38 Y N -3.212 117.063 120.300 -0.041 0.000 4.569 38 Y HA -0.184 4.357 4.550 -0.015 0.000 0.237 38 Y C 0.824 176.761 175.900 0.061 0.000 1.090 38 Y CA 0.296 58.392 58.100 -0.007 0.000 2.052 38 Y CB -2.237 36.257 38.460 0.057 0.000 1.621 38 Y HN 0.666 nan 8.280 nan 0.000 0.682 39 N N 1.070 119.842 118.700 0.121 0.000 2.485 39 N HA 0.265 4.994 4.740 -0.018 0.000 0.243 39 N C 1.056 176.611 175.510 0.075 0.000 0.987 39 N CA 0.505 53.610 53.050 0.091 0.000 0.940 39 N CB 1.044 39.555 38.487 0.040 0.000 1.122 39 N HN 0.275 nan 8.380 nan 0.000 0.509 40 T N 1.183 115.799 114.554 0.104 0.000 2.962 40 T HA -0.047 4.292 4.350 -0.018 0.000 0.270 40 T C 1.333 176.079 174.700 0.076 0.000 1.088 40 T CA 1.024 63.176 62.100 0.086 0.000 1.127 40 T CB -0.008 68.932 68.868 0.119 0.000 0.883 40 T HN 0.443 nan 8.240 nan 0.000 0.493 41 R N 1.059 121.597 120.500 0.064 0.000 2.317 41 R HA 0.510 4.839 4.340 -0.018 0.000 0.208 41 R C 0.986 177.324 176.300 0.063 0.000 0.914 41 R CA 0.113 56.252 56.100 0.066 0.000 1.060 41 R CB -0.017 30.310 30.300 0.045 0.000 1.015 41 R HN 0.467 nan 8.270 nan 0.000 0.498 42 A N 1.595 124.447 122.820 0.055 0.000 2.546 42 A HA 0.146 4.455 4.320 -0.018 0.000 0.243 42 A C 0.381 177.983 177.584 0.031 0.000 1.063 42 A CA 0.488 52.549 52.037 0.039 0.000 0.757 42 A CB 0.046 19.067 19.000 0.035 0.000 0.991 42 A HN 0.287 nan 8.150 nan 0.000 0.503 43 T N -0.098 114.451 114.554 -0.008 0.000 2.912 43 T HA 0.602 4.941 4.350 -0.018 0.000 0.299 43 T C -0.919 173.747 174.700 -0.057 0.000 1.052 43 T CA -0.915 61.124 62.100 -0.101 0.000 0.996 43 T CB 1.603 70.372 68.868 -0.164 0.000 1.070 43 T HN 0.595 nan 8.240 nan 0.000 0.465 44 N N 1.481 120.137 118.700 -0.073 0.000 2.576 44 N HA 0.268 4.997 4.740 -0.018 0.000 0.269 44 N C -1.873 173.655 175.510 0.030 0.000 1.058 44 N CA -0.711 52.342 53.050 0.005 0.000 0.860 44 N CB 0.926 39.433 38.487 0.033 0.000 1.249 44 N HN 0.763 nan 8.380 nan 0.000 0.525 45 Y N 3.435 123.700 120.300 -0.060 0.000 2.336 45 Y HA 0.425 4.988 4.550 0.022 0.000 0.335 45 Y C -0.548 175.349 175.900 -0.005 0.000 1.046 45 Y CA -0.627 57.449 58.100 -0.040 0.000 1.198 45 Y CB 0.531 38.974 38.460 -0.029 0.000 1.182 45 Y HN 0.394 nan 8.280 nan 0.000 0.502 46 N N 6.199 124.557 118.700 -0.569 0.000 2.527 46 N HA 0.259 4.988 4.740 -0.018 0.000 0.236 46 N C 0.569 175.592 175.510 -0.812 0.000 0.999 46 N CA 0.310 53.057 53.050 -0.505 0.000 0.935 46 N CB 1.696 40.058 38.487 -0.210 0.000 1.132 46 N HN 0.866 nan 8.380 nan 0.000 0.511 47 A N 2.406 124.757 122.820 -0.781 0.000 1.986 47 A HA -0.121 4.188 4.320 -0.018 0.000 0.220 47 A C 2.091 179.535 177.584 -0.232 0.000 1.171 47 A CA 1.992 53.721 52.037 -0.515 0.000 0.640 47 A CB -0.835 18.063 19.000 -0.170 0.000 0.811 47 A HN 0.630 nan 8.150 nan 0.000 0.451 48 G N 0.846 109.536 108.800 -0.183 0.000 2.586 48 G HA2 -0.325 3.624 3.960 -0.018 0.000 0.218 48 G HA3 -0.325 3.624 3.960 -0.018 0.000 0.218 48 G C 1.019 175.877 174.900 -0.071 0.000 1.216 48 G CA 1.364 46.408 45.100 -0.093 0.000 0.786 48 G HN 0.726 nan 8.290 nan 0.000 0.583 49 D N -0.912 119.438 120.400 -0.083 0.000 2.440 49 D HA 0.110 4.739 4.640 -0.018 0.000 0.216 49 D C 0.784 177.067 176.300 -0.029 0.000 1.150 49 D CA -0.398 53.575 54.000 -0.045 0.000 0.832 49 D CB -0.043 40.736 40.800 -0.034 0.000 0.992 49 D HN 0.360 nan 8.370 nan 0.000 0.502 50 R N 0.236 120.706 120.500 -0.051 0.000 3.758 50 R HA -0.164 4.165 4.340 -0.018 0.000 0.299 50 R C -0.019 176.381 176.300 0.168 0.000 1.182 50 R CA 0.967 57.134 56.100 0.112 0.000 0.809 50 R CB -2.460 27.933 30.300 0.155 0.000 1.249 50 R HN 0.505 nan 8.270 nan 0.000 0.497 51 S N -1.298 114.435 115.700 0.056 0.000 2.690 51 S HA 0.725 5.184 4.470 -0.018 0.000 0.291 51 S C 0.091 174.780 174.600 0.148 0.000 1.138 51 S CA -0.573 57.691 58.200 0.106 0.000 1.013 51 S CB 2.716 65.939 63.200 0.038 0.000 1.053 51 S HN 0.092 nan 8.310 nan 0.000 0.539 52 T N 1.711 116.373 114.554 0.180 0.000 2.886 52 T HA 0.457 4.796 4.350 -0.018 0.000 0.292 52 T C -1.662 173.037 174.700 -0.001 0.000 1.012 52 T CA -0.737 61.394 62.100 0.051 0.000 0.982 52 T CB 1.350 70.164 68.868 -0.091 0.000 1.018 52 T HN 0.640 nan 8.240 nan 0.000 0.451 53 D N 1.819 122.184 120.400 -0.058 0.000 2.210 53 D HA 0.339 4.968 4.640 -0.018 0.000 0.249 53 D C -0.840 175.399 176.300 -0.101 0.000 1.078 53 D CA 0.037 54.077 54.000 0.067 0.000 0.875 53 D CB 1.133 42.017 40.800 0.139 0.000 1.175 53 D HN 0.436 nan 8.370 nan 0.000 0.440 54 Y N 0.303 120.716 120.300 0.188 0.000 2.376 54 Y HA 0.479 5.027 4.550 -0.004 0.000 0.340 54 Y C 1.138 177.126 175.900 0.148 0.000 0.965 54 Y CA -0.210 57.982 58.100 0.152 0.000 1.078 54 Y CB 2.081 40.626 38.460 0.141 0.000 1.193 54 Y HN 0.666 nan 8.280 nan 0.000 0.452 55 G N 2.098 111.040 108.800 0.237 0.000 2.681 55 G HA2 -0.296 3.653 3.960 -0.018 0.000 0.220 55 G HA3 -0.296 3.653 3.960 -0.018 0.000 0.220 55 G C 0.598 175.538 174.900 0.066 0.000 1.353 55 G CA -0.087 45.105 45.100 0.153 0.000 0.872 55 G HN 0.852 nan 8.290 nan 0.000 0.557 56 I N -0.813 119.718 120.570 -0.064 0.000 2.454 56 I HA 0.030 4.189 4.170 -0.018 0.000 0.254 56 I C 1.888 177.809 176.117 -0.327 0.000 1.156 56 I CA 1.665 62.818 61.300 -0.244 0.000 1.433 56 I CB -0.145 37.590 38.000 -0.443 0.000 1.082 56 I HN 0.370 nan 8.210 nan 0.000 0.432 57 F N 0.703 120.686 119.950 0.055 0.000 2.695 57 F HA 0.230 4.744 4.527 -0.021 0.000 0.303 57 F C 0.732 176.650 175.800 0.197 0.000 1.091 57 F CA -0.482 57.528 58.000 0.016 0.000 1.300 57 F CB -0.239 38.755 39.000 -0.009 0.000 1.071 57 F HN -0.015 nan 8.300 nan 0.000 0.578 58 Q N 1.067 121.067 119.800 0.335 0.000 2.443 58 Q HA -0.212 4.117 4.340 -0.018 0.000 0.337 58 Q C -0.249 176.038 176.000 0.478 0.000 1.401 58 Q CA 0.607 56.621 55.803 0.352 0.000 0.943 58 Q CB -1.815 27.104 28.738 0.302 0.000 1.177 58 Q HN 0.474 nan 8.270 nan 0.000 0.394 59 I N 1.063 121.911 120.570 0.464 0.000 2.441 59 I HA 0.094 4.253 4.170 -0.018 0.000 0.287 59 I C 1.227 177.610 176.117 0.443 0.000 1.049 59 I CA -0.036 61.518 61.300 0.424 0.000 1.381 59 I CB 0.678 38.884 38.000 0.344 0.000 1.409 59 I HN 0.154 nan 8.210 nan 0.000 0.523 60 N N 3.822 122.802 118.700 0.467 0.000 2.472 60 N HA 0.031 4.760 4.740 -0.018 0.000 0.277 60 N C 0.964 176.718 175.510 0.408 0.000 1.081 60 N CA -0.138 53.171 53.050 0.432 0.000 0.973 60 N CB 1.349 40.078 38.487 0.403 0.000 1.105 60 N HN 0.712 nan 8.380 nan 0.000 0.470 61 S N 3.347 119.251 115.700 0.339 0.000 2.515 61 S HA -0.089 4.370 4.470 -0.018 0.000 0.231 61 S C 1.696 176.327 174.600 0.052 0.000 0.987 61 S CA 0.351 58.694 58.200 0.240 0.000 0.936 61 S CB -0.004 63.391 63.200 0.325 0.000 0.766 61 S HN 0.704 nan 8.310 nan 0.000 0.528 62 R N -0.195 120.261 120.500 -0.074 0.000 2.115 62 R HA 0.007 4.336 4.340 -0.018 0.000 0.226 62 R C 1.042 176.970 176.300 -0.621 0.000 1.100 62 R CA 1.408 57.254 56.100 -0.424 0.000 0.980 62 R CB -0.106 29.770 30.300 -0.707 0.000 0.875 62 R HN 0.605 nan 8.270 nan 0.000 0.445 63 Y N -3.463 116.725 120.300 -0.186 0.000 2.526 63 Y HA 0.179 4.716 4.550 -0.021 0.000 0.265 63 Y C 1.071 176.630 175.900 -0.567 0.000 1.092 63 Y CA -0.413 57.371 58.100 -0.526 0.000 1.277 63 Y CB 0.153 38.053 38.460 -0.934 0.000 1.228 63 Y HN 0.010 nan 8.280 nan 0.000 0.507 64 W N -0.618 120.767 121.300 0.142 0.000 2.893 64 W HA 0.296 4.942 4.660 -0.024 0.000 0.253 64 W C 0.382 176.931 176.519 0.050 0.000 1.171 64 W CA -0.044 57.351 57.345 0.082 0.000 1.480 64 W CB 0.373 29.885 29.460 0.087 0.000 0.963 64 W HN -0.049 nan 8.180 nan 0.000 0.637 65 c N -0.341 118.412 118.600 0.255 0.000 2.971 65 c HA 0.692 5.251 4.570 -0.018 0.000 0.310 65 c C -0.523 173.604 174.090 0.061 0.000 1.285 65 c CA -1.267 55.142 56.329 0.132 0.000 1.593 65 c CB 0.929 43.490 42.510 0.085 0.000 2.076 65 c HN 0.190 nan 8.230 nan 0.000 0.472 66 N N 0.888 119.599 118.700 0.018 0.000 2.425 66 N HA 0.437 5.166 4.740 -0.018 0.000 0.268 66 N C 0.114 175.595 175.510 -0.048 0.000 0.991 66 N CA -0.086 52.965 53.050 0.000 0.000 0.931 66 N CB 0.992 39.487 38.487 0.014 0.000 1.130 66 N HN 0.854 nan 8.380 nan 0.000 0.493 67 D N 2.236 122.622 120.400 -0.023 0.000 2.433 67 D HA 0.179 4.808 4.640 -0.018 0.000 0.211 67 D C 1.052 177.362 176.300 0.018 0.000 1.114 67 D CA 0.123 54.109 54.000 -0.024 0.000 0.837 67 D CB -0.418 40.405 40.800 0.038 0.000 0.984 67 D HN 0.682 nan 8.370 nan 0.000 0.505 68 G N 1.898 110.707 108.800 0.015 0.000 2.180 68 G HA2 -0.375 3.574 3.960 -0.018 0.000 0.263 68 G HA3 -0.375 3.574 3.960 -0.018 0.000 0.263 68 G C 0.690 175.604 174.900 0.023 0.000 0.989 68 G CA 0.925 46.034 45.100 0.014 0.000 0.692 68 G HN 0.628 nan 8.290 nan 0.000 0.526 69 K N -1.202 119.223 120.400 0.041 0.000 2.562 69 K HA 0.283 4.592 4.320 -0.018 0.000 0.201 69 K C -0.164 176.472 176.600 0.061 0.000 1.131 69 K CA -0.089 56.225 56.287 0.045 0.000 1.059 69 K CB 0.610 33.136 32.500 0.042 0.000 0.913 69 K HN 0.142 nan 8.250 nan 0.000 0.563 70 T N 3.897 118.484 114.554 0.054 0.000 2.756 70 T HA 0.340 4.679 4.350 -0.018 0.000 0.290 70 T C -2.661 172.042 174.700 0.005 0.000 0.985 70 T CA -1.533 60.595 62.100 0.047 0.000 0.955 70 T CB 1.564 70.461 68.868 0.047 0.000 0.930 70 T HN -0.011 nan 8.240 nan 0.000 0.451 71 P HA 0.207 nan 4.420 nan 0.000 0.266 71 P C 1.045 178.316 177.300 -0.048 0.000 1.193 71 P CA 0.503 63.595 63.100 -0.014 0.000 0.770 71 P CB 0.253 31.950 31.700 -0.005 0.000 0.836 72 G N 1.179 109.950 108.800 -0.047 0.000 2.321 72 G HA2 -0.123 3.826 3.960 -0.018 0.000 0.287 72 G HA3 -0.123 3.826 3.960 -0.018 0.000 0.287 72 G C 0.418 175.251 174.900 -0.112 0.000 1.018 72 G CA 0.142 45.202 45.100 -0.067 0.000 0.855 72 G HN 0.841 nan 8.290 nan 0.000 0.507 73 A N -1.117 121.642 122.820 -0.102 0.000 2.316 73 A HA 0.900 5.209 4.320 -0.018 0.000 0.284 73 A C 0.706 178.229 177.584 -0.102 0.000 1.115 73 A CA 0.163 52.116 52.037 -0.140 0.000 0.812 73 A CB 1.396 20.340 19.000 -0.093 0.000 1.064 73 A HN 1.832 nan 8.150 nan 0.000 0.489 74 V N -0.582 119.257 119.914 -0.126 0.000 3.204 74 V HA 0.770 4.879 4.120 -0.018 0.000 0.316 74 V C -0.231 175.835 176.094 -0.047 0.000 1.160 74 V CA -0.833 61.426 62.300 -0.068 0.000 1.044 74 V CB 2.011 33.793 31.823 -0.067 0.000 1.136 74 V HN 0.828 nan 8.190 nan 0.000 0.455 75 N N 0.020 118.727 118.700 0.011 0.000 2.733 75 N HA 0.515 5.244 4.740 -0.018 0.000 0.271 75 N C 0.520 176.078 175.510 0.080 0.000 1.720 75 N CA 0.241 53.333 53.050 0.070 0.000 0.803 75 N CB 0.875 39.428 38.487 0.111 0.000 1.208 75 N HN 1.000 nan 8.380 nan 0.000 0.498 76 A N -0.219 122.591 122.820 -0.016 0.000 2.019 76 A HA -0.075 4.234 4.320 -0.018 0.000 0.219 76 A C 1.877 179.342 177.584 -0.199 0.000 1.164 76 A CA 1.059 53.034 52.037 -0.103 0.000 0.644 76 A CB -0.488 18.425 19.000 -0.146 0.000 0.805 76 A HN 0.623 nan 8.150 nan 0.000 0.449 77 c N -1.236 117.381 118.600 0.027 0.000 2.562 77 c HA 0.139 4.698 4.570 -0.018 0.000 0.266 77 c C 0.277 174.341 174.090 -0.044 0.000 1.382 77 c CA -0.137 56.187 56.329 -0.009 0.000 1.742 77 c CB -1.511 41.073 42.510 0.124 0.000 1.812 77 c HN 0.743 nan 8.230 nan 0.000 0.559 78 H N -0.847 118.277 119.070 0.090 0.000 2.680 78 H HA -0.142 4.403 4.556 -0.018 0.000 0.328 78 H C -0.592 174.762 175.328 0.043 0.000 1.139 78 H CA 1.034 57.114 56.048 0.053 0.000 1.124 78 H CB -1.611 28.177 29.762 0.044 0.000 1.584 78 H HN 0.417 nan 8.280 nan 0.000 0.410 79 L N -0.072 121.233 121.223 0.138 0.000 2.556 79 L HA 0.459 4.788 4.340 -0.018 0.000 0.257 79 L C -0.407 176.485 176.870 0.037 0.000 0.955 79 L CA -0.341 54.546 54.840 0.078 0.000 0.850 79 L CB 2.188 44.289 42.059 0.071 0.000 1.398 79 L HN 0.151 nan 8.230 nan 0.000 0.412 80 S N 1.565 117.269 115.700 0.006 0.000 2.549 80 S HA 0.106 4.565 4.470 -0.018 0.000 0.279 80 S C 1.190 175.731 174.600 -0.099 0.000 1.321 80 S CA -0.420 57.755 58.200 -0.041 0.000 1.054 80 S CB 0.771 63.949 63.200 -0.037 0.000 0.899 80 S HN 0.828 nan 8.310 nan 0.000 0.497 81 c N 2.270 120.736 118.600 -0.223 0.000 2.419 81 c HA -0.099 4.460 4.570 -0.018 0.000 0.283 81 c C 2.949 176.815 174.090 -0.373 0.000 1.373 81 c CA 1.031 57.074 56.329 -0.477 0.000 1.781 81 c CB -1.803 40.012 42.510 -1.158 0.000 1.886 81 c HN 1.048 nan 8.230 nan 0.000 0.520 82 S N 1.745 117.320 115.700 -0.209 0.000 2.423 82 S HA -0.070 4.389 4.470 -0.018 0.000 0.231 82 S C 1.935 176.522 174.600 -0.022 0.000 1.014 82 S CA 1.237 59.391 58.200 -0.076 0.000 0.965 82 S CB -0.474 62.705 63.200 -0.035 0.000 0.785 82 S HN 0.624 nan 8.310 nan 0.000 0.495 83 A N 1.663 124.468 122.820 -0.026 0.000 2.070 83 A HA 0.217 4.526 4.320 -0.018 0.000 0.220 83 A C 2.036 179.637 177.584 0.030 0.000 1.159 83 A CA 1.010 53.050 52.037 0.006 0.000 0.656 83 A CB -0.714 18.291 19.000 0.008 0.000 0.800 83 A HN 0.608 nan 8.150 nan 0.000 0.453 84 L N -0.973 120.270 121.223 0.034 0.000 2.612 84 L HA 0.194 4.523 4.340 -0.018 0.000 0.230 84 L C 0.733 177.678 176.870 0.124 0.000 1.140 84 L CA 0.056 54.952 54.840 0.094 0.000 0.896 84 L CB -0.062 42.081 42.059 0.141 0.000 1.065 84 L HN 0.292 nan 8.230 nan 0.000 0.447 85 L N -0.452 120.833 121.223 0.103 0.000 3.066 85 L HA 0.240 4.569 4.340 -0.018 0.000 0.265 85 L C 0.081 176.995 176.870 0.075 0.000 1.232 85 L CA -0.143 54.766 54.840 0.115 0.000 1.031 85 L CB 0.197 42.343 42.059 0.144 0.000 1.379 85 L HN 0.205 nan 8.230 nan 0.000 0.563 86 Q N -0.213 119.625 119.800 0.063 0.000 2.215 86 Q HA 0.183 4.512 4.340 -0.018 0.000 0.256 86 Q C 0.209 176.240 176.000 0.052 0.000 0.972 86 Q CA -0.417 55.414 55.803 0.046 0.000 0.889 86 Q CB 1.867 30.627 28.738 0.036 0.000 1.281 86 Q HN -0.017 nan 8.270 nan 0.000 0.456 87 D N 0.395 120.811 120.400 0.027 0.000 2.144 87 D HA -0.126 4.503 4.640 -0.018 0.000 0.199 87 D C 0.398 176.732 176.300 0.056 0.000 0.984 87 D CA 1.013 55.019 54.000 0.009 0.000 0.834 87 D CB 0.162 40.935 40.800 -0.045 0.000 0.955 87 D HN 0.360 nan 8.370 nan 0.000 0.465 88 N N 1.249 119.978 118.700 0.049 0.000 2.420 88 N HA -0.001 4.728 4.740 -0.018 0.000 0.262 88 N C 0.735 176.289 175.510 0.073 0.000 1.144 88 N CA -0.077 53.011 53.050 0.064 0.000 0.952 88 N CB 0.531 39.038 38.487 0.033 0.000 1.081 88 N HN 0.170 nan 8.380 nan 0.000 0.480 89 I N 1.259 121.884 120.570 0.092 0.000 3.810 89 I HA 0.240 4.399 4.170 -0.018 0.000 0.322 89 I C 1.405 177.528 176.117 0.011 0.000 1.288 89 I CA -0.353 60.973 61.300 0.044 0.000 1.143 89 I CB 0.037 38.027 38.000 -0.017 0.000 1.012 89 I HN 0.320 nan 8.210 nan 0.000 0.423 90 A N 1.927 124.752 122.820 0.007 0.000 1.908 90 A HA -0.224 4.085 4.320 -0.018 0.000 0.218 90 A C 1.773 179.347 177.584 -0.018 0.000 1.181 90 A CA 2.376 54.402 52.037 -0.018 0.000 0.627 90 A CB -0.624 18.367 19.000 -0.014 0.000 0.818 90 A HN 0.492 nan 8.150 nan 0.000 0.445 91 D N -0.097 120.306 120.400 0.005 0.000 2.117 91 D HA 0.017 4.646 4.640 -0.018 0.000 0.198 91 D C 2.237 178.553 176.300 0.026 0.000 0.982 91 D CA 1.531 55.538 54.000 0.012 0.000 0.828 91 D CB -0.417 40.398 40.800 0.025 0.000 0.967 91 D HN 0.426 nan 8.370 nan 0.000 0.464 92 A N 0.419 123.274 122.820 0.059 0.000 1.908 92 A HA -0.159 4.150 4.320 -0.018 0.000 0.218 92 A C 2.437 180.099 177.584 0.130 0.000 1.181 92 A CA 1.299 53.418 52.037 0.136 0.000 0.627 92 A CB -0.845 18.249 19.000 0.156 0.000 0.818 92 A HN 0.153 nan 8.150 nan 0.000 0.445 93 V N -0.227 119.717 119.914 0.050 0.000 2.343 93 V HA -0.244 3.865 4.120 -0.018 0.000 0.247 93 V C 3.052 178.992 176.094 -0.257 0.000 1.051 93 V CA 1.922 64.143 62.300 -0.131 0.000 1.036 93 V CB -1.162 30.555 31.823 -0.176 0.000 0.654 93 V HN 0.628 nan 8.190 nan 0.000 0.451 94 A N -1.311 121.413 122.820 -0.159 0.000 1.933 94 A HA -0.289 4.020 4.320 -0.018 0.000 0.218 94 A C 2.401 179.898 177.584 -0.145 0.000 1.175 94 A CA 2.116 54.057 52.037 -0.160 0.000 0.628 94 A CB -1.122 17.830 19.000 -0.081 0.000 0.814 94 A HN 0.606 nan 8.150 nan 0.000 0.444 95 c N -0.944 117.602 118.600 -0.091 0.000 2.466 95 c HA 0.207 4.766 4.570 -0.018 0.000 0.278 95 c C 3.177 177.169 174.090 -0.163 0.000 1.288 95 c CA 0.943 57.227 56.329 -0.074 0.000 1.722 95 c CB -1.279 41.238 42.510 0.012 0.000 2.017 95 c HN 0.674 nan 8.230 nan 0.000 0.488 96 A N 0.424 123.131 122.820 -0.190 0.000 1.908 96 A HA -0.200 4.109 4.320 -0.018 0.000 0.218 96 A C 2.192 179.664 177.584 -0.185 0.000 1.181 96 A CA 1.901 53.802 52.037 -0.228 0.000 0.627 96 A CB -0.590 17.965 19.000 -0.742 0.000 0.818 96 A HN 0.753 nan 8.150 nan 0.000 0.445 97 K N -0.940 119.250 120.400 -0.350 0.000 2.063 97 K HA -0.198 4.111 4.320 -0.018 0.000 0.208 97 K C 2.333 178.907 176.600 -0.044 0.000 1.048 97 K CA 1.662 57.747 56.287 -0.337 0.000 0.928 97 K CB -0.154 31.911 32.500 -0.724 0.000 0.713 97 K HN 0.379 nan 8.250 nan 0.000 0.442 98 R N 1.272 121.712 120.500 -0.099 0.000 2.096 98 R HA -0.097 4.232 4.340 -0.018 0.000 0.235 98 R C 1.857 178.082 176.300 -0.126 0.000 1.127 98 R CA 1.298 57.374 56.100 -0.039 0.000 0.968 98 R CB -0.712 29.577 30.300 -0.018 0.000 0.861 98 R HN -0.035 nan 8.270 nan 0.000 0.440 99 V N 0.627 120.292 119.914 -0.415 0.000 2.255 99 V HA -0.252 3.857 4.120 -0.018 0.000 0.247 99 V C 2.254 178.175 176.094 -0.288 0.000 1.051 99 V CA 1.988 63.814 62.300 -0.791 0.000 1.018 99 V CB -0.603 30.575 31.823 -1.075 0.000 0.641 99 V HN 0.476 nan 8.190 nan 0.000 0.445 100 V N -2.450 117.432 119.914 -0.053 0.000 3.380 100 V HA -0.030 4.079 4.120 -0.018 0.000 0.268 100 V C 1.736 177.866 176.094 0.060 0.000 1.168 100 V CA 1.557 63.878 62.300 0.035 0.000 1.156 100 V CB -0.711 31.205 31.823 0.156 0.000 0.785 100 V HN 0.429 nan 8.190 nan 0.000 0.487 101 D N 0.548 121.005 120.400 0.094 0.000 2.312 101 D HA 0.019 4.648 4.640 -0.018 0.000 0.211 101 D C 0.591 176.921 176.300 0.050 0.000 0.964 101 D CA 0.694 54.741 54.000 0.079 0.000 0.877 101 D CB -0.089 40.779 40.800 0.113 0.000 0.924 101 D HN 0.518 nan 8.370 nan 0.000 0.515 102 D N -0.439 119.995 120.400 0.058 0.000 2.360 102 D HA 0.054 4.683 4.640 -0.018 0.000 0.242 102 D C -1.288 175.021 176.300 0.015 0.000 1.184 102 D CA -1.574 52.464 54.000 0.064 0.000 0.930 102 D CB 0.806 41.693 40.800 0.144 0.000 1.161 102 D HN -0.127 nan 8.370 nan 0.000 0.447 103 P HA -0.174 nan 4.420 nan 0.000 0.216 103 P C 0.943 178.227 177.300 -0.026 0.000 1.153 103 P CA 1.520 64.613 63.100 -0.013 0.000 0.858 103 P CB 0.041 31.733 31.700 -0.013 0.000 0.789 104 Q N -0.831 118.949 119.800 -0.033 0.000 2.444 104 Q HA 0.174 4.503 4.340 -0.018 0.000 0.206 104 Q C 1.121 177.078 176.000 -0.072 0.000 0.948 104 Q CA 0.545 56.321 55.803 -0.045 0.000 0.946 104 Q CB -0.567 28.145 28.738 -0.044 0.000 1.027 104 Q HN 0.093 nan 8.270 nan 0.000 0.513 105 G N 2.228 110.980 108.800 -0.081 0.000 2.574 105 G HA2 -0.396 3.553 3.960 -0.018 0.000 0.282 105 G HA3 -0.396 3.553 3.960 -0.018 0.000 0.282 105 G C 0.395 175.192 174.900 -0.173 0.000 1.257 105 G CA 0.191 45.220 45.100 -0.119 0.000 0.956 105 G HN 0.514 nan 8.290 nan 0.000 0.560 106 I N 1.143 121.533 120.570 -0.299 0.000 2.850 106 I HA -0.022 4.137 4.170 -0.018 0.000 0.266 106 I C 2.611 178.554 176.117 -0.291 0.000 1.257 106 I CA 1.308 62.368 61.300 -0.400 0.000 1.465 106 I CB -0.181 37.167 38.000 -1.087 0.000 1.091 106 I HN 0.481 nan 8.210 nan 0.000 0.467 107 R N 0.357 120.749 120.500 -0.180 0.000 2.316 107 R HA -0.011 4.318 4.340 -0.018 0.000 0.202 107 R C 2.206 178.534 176.300 0.048 0.000 1.029 107 R CA 0.740 56.879 56.100 0.065 0.000 1.018 107 R CB -0.242 30.108 30.300 0.083 0.000 0.888 107 R HN 0.406 nan 8.270 nan 0.000 0.471 108 A N 0.628 123.395 122.820 -0.090 0.000 2.024 108 A HA -0.132 4.177 4.320 -0.018 0.000 0.220 108 A C 0.344 177.811 177.584 -0.194 0.000 1.164 108 A CA 0.624 52.523 52.037 -0.230 0.000 0.643 108 A CB -0.158 18.535 19.000 -0.513 0.000 0.806 108 A HN 0.295 nan 8.150 nan 0.000 0.451 109 W N -0.091 121.230 121.300 0.035 0.000 2.342 109 W HA 0.342 4.987 4.660 -0.025 0.000 0.310 109 W C 1.168 177.781 176.519 0.157 0.000 1.128 109 W CA -0.577 56.833 57.345 0.109 0.000 1.322 109 W CB 1.101 30.638 29.460 0.128 0.000 1.251 109 W HN 0.065 nan 8.180 nan 0.000 0.439 110 V N 5.043 125.132 119.914 0.291 0.000 2.407 110 V HA -0.288 3.821 4.120 -0.018 0.000 0.248 110 V C 2.012 178.210 176.094 0.173 0.000 1.055 110 V CA 2.885 65.297 62.300 0.187 0.000 1.049 110 V CB -0.337 31.557 31.823 0.117 0.000 0.662 110 V HN 0.608 nan 8.190 nan 0.000 0.455 111 A N -1.103 121.873 122.820 0.260 0.000 1.933 111 A HA -0.267 4.042 4.320 -0.018 0.000 0.218 111 A C 1.943 179.631 177.584 0.175 0.000 1.175 111 A CA 1.965 54.147 52.037 0.241 0.000 0.628 111 A CB -1.048 18.162 19.000 0.350 0.000 0.814 111 A HN 0.886 nan 8.150 nan 0.000 0.444 112 W N 0.652 122.007 121.300 0.090 0.000 2.409 112 W HA -0.101 4.546 4.660 -0.022 0.000 0.299 112 W C 2.321 178.804 176.519 -0.060 0.000 1.203 112 W CA 1.571 58.920 57.345 0.007 0.000 1.298 112 W CB -0.067 29.412 29.460 0.032 0.000 1.127 112 W HN 0.213 nan 8.180 nan 0.000 0.528 113 R N 0.075 120.677 120.500 0.170 0.000 2.091 113 R HA -0.196 4.133 4.340 -0.018 0.000 0.238 113 R C 1.745 177.860 176.300 -0.308 0.000 1.136 113 R CA 1.743 57.804 56.100 -0.064 0.000 0.959 113 R CB -0.875 29.470 30.300 0.076 0.000 0.856 113 R HN 0.250 nan 8.270 nan 0.000 0.437 114 N N -0.402 118.090 118.700 -0.347 0.000 2.300 114 N HA -0.073 4.656 4.740 -0.018 0.000 0.179 114 N C 1.326 176.343 175.510 -0.821 0.000 1.016 114 N CA 1.076 53.778 53.050 -0.580 0.000 0.876 114 N CB -0.001 38.066 38.487 -0.699 0.000 0.979 114 N HN 0.400 nan 8.380 nan 0.000 0.432 115 H N -2.090 116.628 119.070 -0.587 0.000 2.827 115 H HA 0.349 4.892 4.556 -0.023 0.000 0.269 115 H C 0.946 175.878 175.328 -0.659 0.000 1.031 115 H CA -0.005 55.537 56.048 -0.843 0.000 1.202 115 H CB 0.645 29.343 29.762 -1.774 0.000 1.511 115 H HN 0.198 nan 8.280 nan 0.000 0.517 116 c N -0.527 117.689 118.600 -0.640 0.000 2.709 116 c HA 0.115 4.674 4.570 -0.018 0.000 0.504 116 c C 1.255 174.828 174.090 -0.862 0.000 1.338 116 c CA -0.285 55.620 56.329 -0.707 0.000 2.606 116 c CB 0.453 42.396 42.510 -0.946 0.000 3.196 116 c HN 0.373 nan 8.230 nan 0.000 0.538 117 Q N 2.012 121.022 119.800 -1.317 0.000 2.304 117 Q HA -0.005 4.324 4.340 -0.018 0.000 0.301 117 Q C 0.226 175.952 176.000 -0.457 0.000 1.063 117 Q CA 1.109 56.275 55.803 -1.062 0.000 0.947 117 Q CB -0.071 28.122 28.738 -0.908 0.000 1.201 117 Q HN 0.673 nan 8.270 nan 0.000 0.389 118 N N 1.060 119.606 118.700 -0.258 0.000 2.857 118 N HA -0.260 4.469 4.740 -0.018 0.000 0.242 118 N C -0.883 174.557 175.510 -0.117 0.000 0.983 118 N CA 0.939 53.907 53.050 -0.137 0.000 0.934 118 N CB -0.519 37.897 38.487 -0.118 0.000 1.115 118 N HN 0.555 nan 8.380 nan 0.000 0.593 119 R N 0.639 121.053 120.500 -0.144 0.000 2.758 119 R HA 0.283 4.612 4.340 -0.018 0.000 0.265 119 R C -0.502 175.785 176.300 -0.021 0.000 1.016 119 R CA -0.845 55.206 56.100 -0.082 0.000 1.040 119 R CB 0.781 31.022 30.300 -0.098 0.000 1.152 119 R HN -0.001 nan 8.270 nan 0.000 0.503 120 D N 1.550 121.960 120.400 0.016 0.000 2.371 120 D HA 0.045 4.674 4.640 -0.018 0.000 0.256 120 D C 0.371 176.739 176.300 0.114 0.000 1.193 120 D CA 0.177 54.208 54.000 0.052 0.000 0.881 120 D CB 1.267 42.093 40.800 0.044 0.000 1.143 120 D HN 0.378 nan 8.370 nan 0.000 0.473 121 V N 1.719 121.724 119.914 0.151 0.000 3.252 121 V HA 0.262 4.371 4.120 -0.018 0.000 0.320 121 V C 1.802 178.074 176.094 0.297 0.000 1.459 121 V CA -0.367 62.113 62.300 0.299 0.000 1.095 121 V CB -0.113 31.858 31.823 0.247 0.000 0.997 121 V HN 0.360 nan 8.190 nan 0.000 0.469 122 R N 1.945 122.543 120.500 0.165 0.000 2.127 122 R HA -0.144 4.185 4.340 -0.018 0.000 0.238 122 R C 2.365 178.731 176.300 0.109 0.000 1.134 122 R CA 1.968 58.142 56.100 0.124 0.000 0.975 122 R CB -0.235 30.111 30.300 0.076 0.000 0.865 122 R HN 0.824 nan 8.270 nan 0.000 0.447 123 Q N 0.085 119.922 119.800 0.063 0.000 2.291 123 Q HA -0.190 4.139 4.340 -0.018 0.000 0.205 123 Q C 1.259 177.214 176.000 -0.075 0.000 0.970 123 Q CA 1.497 57.276 55.803 -0.039 0.000 0.876 123 Q CB -0.435 28.230 28.738 -0.122 0.000 0.935 123 Q HN 0.459 nan 8.270 nan 0.000 0.455 124 Y N 1.712 122.063 120.300 0.085 0.000 2.333 124 Y HA -0.137 4.402 4.550 -0.019 0.000 0.290 124 Y C 2.407 178.349 175.900 0.069 0.000 1.144 124 Y CA 1.601 59.760 58.100 0.099 0.000 1.228 124 Y CB 0.208 38.752 38.460 0.139 0.000 0.985 124 Y HN 0.217 nan 8.280 nan 0.000 0.542 125 V N -2.458 117.569 119.914 0.188 0.000 3.528 125 V HA 0.124 4.233 4.120 -0.018 0.000 0.294 125 V C 0.548 176.685 176.094 0.070 0.000 1.404 125 V CA -0.350 62.021 62.300 0.120 0.000 1.065 125 V CB -0.535 31.360 31.823 0.119 0.000 0.904 125 V HN 0.217 nan 8.190 nan 0.000 0.435 126 Q N 1.954 121.786 119.800 0.055 0.000 2.247 126 Q HA 0.346 4.675 4.340 -0.018 0.000 0.288 126 Q C 1.196 177.209 176.000 0.021 0.000 1.079 126 Q CA 1.191 57.012 55.803 0.031 0.000 0.932 126 Q CB 0.171 28.917 28.738 0.014 0.000 1.133 126 Q HN 1.107 nan 8.270 nan 0.000 0.377 127 G N 3.012 111.824 108.800 0.020 0.000 2.153 127 G HA2 -0.290 3.659 3.960 -0.018 0.000 0.252 127 G HA3 -0.290 3.659 3.960 -0.018 0.000 0.252 127 G C 0.437 175.346 174.900 0.015 0.000 0.994 127 G CA 0.144 45.252 45.100 0.014 0.000 0.698 127 G HN 0.727 nan 8.290 nan 0.000 0.521 128 c N 0.080 118.693 118.600 0.021 0.000 2.799 128 c HA 0.545 5.104 4.570 -0.018 0.000 0.267 128 c C 2.297 176.398 174.090 0.017 0.000 1.257 128 c CA 0.596 56.936 56.329 0.018 0.000 1.702 128 c CB -0.773 41.751 42.510 0.023 0.000 1.934 128 c HN 2.047 nan 8.230 nan 0.000 0.594 129 G N 1.638 110.450 108.800 0.019 0.000 2.221 129 G HA2 -0.174 3.775 3.960 -0.018 0.000 0.265 129 G HA3 -0.174 3.775 3.960 -0.018 0.000 0.265 129 G C 0.081 174.993 174.900 0.020 0.000 1.041 129 G CA 0.696 45.806 45.100 0.018 0.000 0.807 129 G HN 0.919 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.930 119.914 0.026 0.000 2.409 130 V HA 0.000 4.109 4.120 -0.018 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556