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 3htr_1_B DATA FIRST_RESID 3 DATA SEQUENCE PETNETLKLI GSDKVQGTAV YGPDGEKIGS IERVXIEKVS GRVSYAVLSF DATA SEQUENCE GGFLGIGDDH YPLPWPALKY NVELGGYQVX VTVDQLERAP 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.300 177.300 -0.000 0.000 1.155 3 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 3 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 4 E N 2.042 122.242 120.200 0.000 0.000 2.014 4 E HA 0.448 4.796 4.350 -0.004 0.000 0.275 4 E C -0.313 176.287 176.600 0.000 0.000 0.997 4 E CA 0.089 56.490 56.400 0.001 0.000 0.804 4 E CB 0.682 30.384 29.700 0.002 0.000 1.090 4 E HN 0.299 nan 8.360 nan 0.000 0.401 5 T N 1.864 116.418 114.554 -0.000 0.000 2.829 5 T HA 0.467 4.814 4.350 -0.004 0.000 0.280 5 T C 0.111 174.811 174.700 -0.001 0.000 0.999 5 T CA -0.845 61.254 62.100 -0.001 0.000 0.983 5 T CB 0.760 69.626 68.868 -0.002 0.000 0.968 5 T HN 0.344 nan 8.240 nan 0.000 0.446 6 N N 1.912 120.611 118.700 -0.001 0.000 2.241 6 N HA 0.251 4.989 4.740 -0.004 0.000 0.238 6 N C -0.428 175.082 175.510 0.000 0.000 1.244 6 N CA -0.565 52.487 53.050 0.002 0.000 0.880 6 N CB 0.565 39.056 38.487 0.006 0.000 1.179 6 N HN 0.859 nan 8.380 nan 0.000 0.513 7 E N -0.108 120.089 120.200 -0.006 0.000 2.347 7 E HA 0.368 4.716 4.350 -0.004 0.000 0.285 7 E C -1.335 175.259 176.600 -0.010 0.000 0.925 7 E CA -0.479 55.913 56.400 -0.013 0.000 0.779 7 E CB 1.405 31.081 29.700 -0.039 0.000 1.233 7 E HN 0.237 nan 8.360 nan 0.000 0.414 8 T N 0.400 114.952 114.554 -0.004 0.000 2.724 8 T HA 0.317 4.664 4.350 -0.004 0.000 0.274 8 T C 0.780 175.480 174.700 0.001 0.000 0.984 8 T CA -0.747 61.352 62.100 -0.001 0.000 1.024 8 T CB 0.627 69.497 68.868 0.004 0.000 1.320 8 T HN 0.339 nan 8.240 nan 0.000 0.555 9 L N 0.661 121.888 121.223 0.006 0.000 2.046 9 L HA 0.180 4.518 4.340 -0.004 0.000 0.208 9 L C 2.285 179.170 176.870 0.024 0.000 1.077 9 L CA 1.874 56.721 54.840 0.012 0.000 0.747 9 L CB -0.759 41.308 42.059 0.013 0.000 0.896 9 L HN 0.721 nan 8.230 nan 0.000 0.432 10 K N -1.479 118.936 120.400 0.026 0.000 2.354 10 K HA 0.258 4.576 4.320 -0.004 0.000 0.194 10 K C -0.105 176.525 176.600 0.050 0.000 1.045 10 K CA 0.077 56.388 56.287 0.039 0.000 1.026 10 K CB 0.509 33.026 32.500 0.030 0.000 0.866 10 K HN 0.200 nan 8.250 nan 0.000 0.530 11 L N 1.083 122.329 121.223 0.038 0.000 2.354 11 L HA 0.522 4.859 4.340 -0.004 0.000 0.269 11 L C -0.928 175.972 176.870 0.049 0.000 1.005 11 L CA -1.246 53.619 54.840 0.040 0.000 0.819 11 L CB 1.813 43.880 42.059 0.015 0.000 1.311 11 L HN -0.137 nan 8.230 nan 0.000 0.423 12 I N 0.679 121.298 120.570 0.081 0.000 2.509 12 I HA 0.679 4.847 4.170 -0.004 0.000 0.293 12 I C 0.231 176.394 176.117 0.077 0.000 1.020 12 I CA -0.058 61.296 61.300 0.091 0.000 1.088 12 I CB 2.001 40.108 38.000 0.179 0.000 1.267 12 I HN 0.550 nan 8.210 nan 0.000 0.430 13 G N 3.933 112.765 108.800 0.053 0.000 2.415 13 G HA2 0.354 4.312 3.960 -0.004 0.000 0.269 13 G HA3 0.354 4.312 3.960 -0.004 0.000 0.269 13 G C 0.763 175.702 174.900 0.065 0.000 1.209 13 G CA 0.186 45.310 45.100 0.040 0.000 0.835 13 G HN 0.851 nan 8.290 nan 0.000 0.534 14 S N 1.244 116.973 115.700 0.047 0.000 2.419 14 S HA -0.194 4.274 4.470 -0.004 0.000 0.235 14 S C 1.624 176.264 174.600 0.066 0.000 1.019 14 S CA 1.611 59.848 58.200 0.061 0.000 0.982 14 S CB -0.132 63.081 63.200 0.022 0.000 0.789 14 S HN 0.730 nan 8.310 nan 0.000 0.490 15 D N 1.349 121.778 120.400 0.047 0.000 2.347 15 D HA -0.031 4.607 4.640 -0.004 0.000 0.215 15 D C 1.604 177.934 176.300 0.050 0.000 0.976 15 D CA 0.696 54.721 54.000 0.043 0.000 0.884 15 D CB -0.164 40.652 40.800 0.027 0.000 0.915 15 D HN 0.551 nan 8.370 nan 0.000 0.526 16 K N 0.715 121.149 120.400 0.057 0.000 2.168 16 K HA 0.027 4.345 4.320 -0.004 0.000 0.201 16 K C 2.029 178.680 176.600 0.086 0.000 1.049 16 K CA 0.257 56.575 56.287 0.051 0.000 0.974 16 K CB 0.247 32.761 32.500 0.023 0.000 0.792 16 K HN -0.122 nan 8.250 nan 0.000 0.463 17 V N 2.299 122.300 119.914 0.145 0.000 2.324 17 V HA -0.249 3.869 4.120 -0.004 0.000 0.250 17 V C 0.797 177.017 176.094 0.211 0.000 1.060 17 V CA 1.522 63.972 62.300 0.249 0.000 1.042 17 V CB -0.500 31.520 31.823 0.329 0.000 0.650 17 V HN 0.444 nan 8.190 nan 0.000 0.450 18 Q N -0.504 119.383 119.800 0.145 0.000 2.289 18 Q HA 0.380 4.718 4.340 -0.004 0.000 0.273 18 Q C 1.267 177.328 176.000 0.102 0.000 1.029 18 Q CA 0.771 56.643 55.803 0.115 0.000 0.896 18 Q CB 0.591 29.378 28.738 0.081 0.000 1.182 18 Q HN 0.568 nan 8.270 nan 0.000 0.385 19 G N 2.382 111.245 108.800 0.105 0.000 2.199 19 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.254 19 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.254 19 G C 0.284 175.238 174.900 0.090 0.000 0.982 19 G CA 0.100 45.253 45.100 0.089 0.000 0.632 19 G HN 0.570 nan 8.290 nan 0.000 0.529 20 T N 2.065 116.687 114.554 0.114 0.000 2.888 20 T HA 0.523 4.871 4.350 -0.004 0.000 0.301 20 T C 0.927 175.689 174.700 0.103 0.000 1.001 20 T CA 0.534 62.694 62.100 0.099 0.000 1.147 20 T CB 1.302 70.209 68.868 0.065 0.000 0.931 20 T HN 1.365 nan 8.240 nan 0.000 0.541 21 A N 3.523 126.381 122.820 0.063 0.000 2.445 21 A HA 0.476 4.793 4.320 -0.004 0.000 0.242 21 A C 0.018 177.568 177.584 -0.057 0.000 1.075 21 A CA -0.437 51.568 52.037 -0.052 0.000 0.777 21 A CB 0.247 19.190 19.000 -0.094 0.000 1.013 21 A HN 0.681 nan 8.150 nan 0.000 0.493 22 V N 2.833 122.622 119.914 -0.209 0.000 2.487 22 V HA 0.420 4.538 4.120 -0.004 0.000 0.298 22 V C -1.069 174.815 176.094 -0.349 0.000 1.028 22 V CA -0.267 61.974 62.300 -0.099 0.000 0.860 22 V CB 0.883 32.706 31.823 0.001 0.000 0.991 22 V HN 0.778 nan 8.190 nan 0.000 0.427 23 Y N 2.017 122.311 120.300 -0.010 0.000 2.446 23 Y HA 0.753 5.301 4.550 -0.004 0.000 0.338 23 Y C 0.911 176.777 175.900 -0.057 0.000 1.055 23 Y CA -0.370 57.706 58.100 -0.040 0.000 1.101 23 Y CB 1.974 40.400 38.460 -0.056 0.000 1.221 23 Y HN 0.728 nan 8.280 nan 0.000 0.460 24 G N 1.109 109.950 108.800 0.068 0.000 2.543 24 G HA2 0.312 4.269 3.960 -0.004 0.000 0.290 24 G HA3 0.312 4.269 3.960 -0.004 0.000 0.290 24 G C -2.016 172.889 174.900 0.009 0.000 1.310 24 G CA -1.560 43.537 45.100 -0.005 0.000 1.025 24 G HN 0.419 nan 8.290 nan 0.000 0.502 25 P HA -0.073 nan 4.420 nan 0.000 0.218 25 P C 0.954 178.244 177.300 -0.017 0.000 1.148 25 P CA 1.518 64.605 63.100 -0.021 0.000 0.822 25 P CB 0.119 31.801 31.700 -0.030 0.000 0.784 26 D N -2.184 118.209 120.400 -0.011 0.000 2.340 26 D HA 0.118 4.755 4.640 -0.004 0.000 0.220 26 D C 1.334 177.633 176.300 -0.002 0.000 1.039 26 D CA 0.463 54.457 54.000 -0.010 0.000 0.866 26 D CB -1.029 39.766 40.800 -0.010 0.000 0.913 26 D HN 0.202 nan 8.370 nan 0.000 0.523 27 G N 0.713 109.523 108.800 0.016 0.000 2.143 27 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.249 27 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.249 27 G C -0.101 174.869 174.900 0.118 0.000 0.981 27 G CA 0.237 45.343 45.100 0.011 0.000 0.665 27 G HN 0.701 nan 8.290 nan 0.000 0.528 28 E N 0.126 120.410 120.200 0.141 0.000 2.231 28 E HA 0.562 4.910 4.350 -0.004 0.000 0.277 28 E C 0.059 176.758 176.600 0.165 0.000 0.999 28 E CA -1.041 55.451 56.400 0.153 0.000 0.827 28 E CB 1.436 31.169 29.700 0.055 0.000 1.101 28 E HN 0.218 nan 8.360 nan 0.000 0.393 29 K N 3.728 124.181 120.400 0.088 0.000 2.379 29 K HA 0.094 4.412 4.320 -0.004 0.000 0.284 29 K C 0.345 176.847 176.600 -0.163 0.000 1.044 29 K CA -0.113 56.015 56.287 -0.266 0.000 0.974 29 K CB 0.511 32.824 32.500 -0.310 0.000 0.962 29 K HN 0.667 nan 8.250 nan 0.000 0.474 30 I N 2.390 122.840 120.570 -0.199 0.000 2.628 30 I HA 0.151 4.319 4.170 -0.004 0.000 0.255 30 I C 1.239 177.332 176.117 -0.041 0.000 1.119 30 I CA 0.571 61.800 61.300 -0.118 0.000 1.448 30 I CB 0.380 38.274 38.000 -0.176 0.000 1.133 30 I HN 0.879 nan 8.210 nan 0.000 0.438 31 G N -0.171 108.583 108.800 -0.075 0.000 2.474 31 G HA2 0.447 4.405 3.960 -0.004 0.000 0.234 31 G HA3 0.447 4.405 3.960 -0.004 0.000 0.234 31 G C -1.375 173.516 174.900 -0.014 0.000 1.204 31 G CA 0.324 45.440 45.100 0.026 0.000 0.939 31 G HN 0.236 nan 8.290 nan 0.000 0.491 32 S N -1.118 114.622 115.700 0.068 0.000 2.596 32 S HA 0.675 5.143 4.470 -0.004 0.000 0.270 32 S C -1.032 173.646 174.600 0.130 0.000 1.155 32 S CA -0.835 57.412 58.200 0.077 0.000 0.827 32 S CB 1.705 64.947 63.200 0.070 0.000 1.130 32 S HN 0.779 nan 8.310 nan 0.000 0.467 33 I N 2.044 122.706 120.570 0.154 0.000 2.396 33 I HA 0.288 4.456 4.170 -0.004 0.000 0.289 33 I C 1.502 177.696 176.117 0.129 0.000 1.056 33 I CA 0.281 61.675 61.300 0.158 0.000 1.365 33 I CB 0.717 38.837 38.000 0.201 0.000 1.407 33 I HN 1.062 nan 8.210 nan 0.000 0.509 34 E N 6.925 127.189 120.200 0.107 0.000 2.140 34 E HA 0.021 4.369 4.350 -0.004 0.000 0.191 34 E C 0.276 176.909 176.600 0.056 0.000 0.973 34 E CA 0.458 56.907 56.400 0.081 0.000 0.829 34 E CB 0.638 30.378 29.700 0.066 0.000 0.781 34 E HN 0.731 nan 8.360 nan 0.000 0.466 35 R N -1.991 118.535 120.500 0.043 0.000 2.774 35 R HA 0.394 4.732 4.340 -0.004 0.000 0.279 35 R C -1.381 174.929 176.300 0.016 0.000 1.022 35 R CA -0.885 55.229 56.100 0.024 0.000 0.855 35 R CB 0.942 31.233 30.300 -0.015 0.000 1.279 35 R HN -0.103 nan 8.270 nan 0.000 0.485 39 E N 5.211 125.358 120.200 -0.088 0.000 2.415 39 E HA 0.065 4.413 4.350 -0.004 0.000 0.260 39 E C 0.369 176.938 176.600 -0.052 0.000 1.016 39 E CA -0.016 56.350 56.400 -0.056 0.000 0.924 39 E CB 0.894 30.569 29.700 -0.043 0.000 0.961 39 E HN 0.408 nan 8.360 nan 0.000 0.459 40 K N 1.665 122.040 120.400 -0.040 0.000 2.103 40 K HA -0.154 4.164 4.320 -0.004 0.000 0.207 40 K C 1.674 178.254 176.600 -0.032 0.000 1.048 40 K CA 0.810 57.076 56.287 -0.036 0.000 0.930 40 K CB 0.129 32.614 32.500 -0.026 0.000 0.716 40 K HN 0.255 nan 8.250 nan 0.000 0.444 41 V N 0.440 120.337 119.914 -0.028 0.000 2.725 41 V HA -0.127 3.990 4.120 -0.004 0.000 0.247 41 V C 2.096 178.172 176.094 -0.029 0.000 1.058 41 V CA 1.880 64.165 62.300 -0.025 0.000 1.080 41 V CB 0.443 32.255 31.823 -0.018 0.000 0.713 41 V HN 0.405 nan 8.190 nan 0.000 0.465 42 S N -0.795 114.884 115.700 -0.035 0.000 2.492 42 S HA 0.237 4.705 4.470 -0.004 0.000 0.218 42 S C 1.710 176.277 174.600 -0.054 0.000 1.016 42 S CA 0.957 59.133 58.200 -0.040 0.000 0.916 42 S CB 0.836 64.013 63.200 -0.037 0.000 0.791 42 S HN 1.097 nan 8.310 nan 0.000 0.513 43 G N 1.345 110.107 108.800 -0.064 0.000 2.184 43 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.264 43 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.264 43 G C 0.120 174.951 174.900 -0.115 0.000 0.975 43 G CA 0.219 45.269 45.100 -0.084 0.000 0.642 43 G HN 0.619 nan 8.290 nan 0.000 0.536 44 R N -0.199 120.237 120.500 -0.108 0.000 2.357 44 R HA 0.491 4.829 4.340 -0.004 0.000 0.296 44 R C 0.517 176.726 176.300 -0.151 0.000 1.052 44 R CA -0.596 55.421 56.100 -0.138 0.000 0.988 44 R CB 1.494 31.738 30.300 -0.093 0.000 1.025 44 R HN 0.064 nan 8.270 nan 0.000 0.469 45 V N 2.750 122.529 119.914 -0.225 0.000 2.485 45 V HA -0.084 4.034 4.120 -0.004 0.000 0.287 45 V C 1.239 177.286 176.094 -0.079 0.000 1.022 45 V CA 0.721 62.903 62.300 -0.196 0.000 1.067 45 V CB 1.326 32.967 31.823 -0.303 0.000 0.967 45 V HN 0.905 nan 8.190 nan 0.000 0.479 46 S N 4.360 120.009 115.700 -0.084 0.000 2.371 46 S HA 0.112 4.580 4.470 -0.004 0.000 0.221 46 S C 0.128 174.829 174.600 0.170 0.000 1.036 46 S CA 0.892 59.106 58.200 0.023 0.000 0.965 46 S CB 0.104 63.310 63.200 0.009 0.000 0.845 46 S HN 0.830 nan 8.310 nan 0.000 0.475 47 Y N -1.984 118.349 120.300 0.056 0.000 2.677 47 Y HA 0.746 5.294 4.550 -0.004 0.000 0.334 47 Y C -0.873 175.082 175.900 0.091 0.000 1.196 47 Y CA -1.496 56.650 58.100 0.077 0.000 1.059 47 Y CB 0.647 39.126 38.460 0.032 0.000 1.315 47 Y HN 0.007 nan 8.280 nan 0.000 0.455 48 A N 1.210 124.179 122.820 0.248 0.000 2.312 48 A HA 0.739 5.057 4.320 -0.004 0.000 0.328 48 A C -1.222 176.502 177.584 0.233 0.000 1.158 48 A CA -0.899 51.235 52.037 0.162 0.000 0.821 48 A CB 1.105 20.183 19.000 0.129 0.000 1.170 48 A HN 0.741 nan 8.150 nan 0.000 0.490 49 V N 3.198 123.203 119.914 0.152 0.000 2.368 49 V HA 0.195 4.313 4.120 -0.004 0.000 0.266 49 V C -0.124 176.059 176.094 0.150 0.000 1.045 49 V CA -0.317 62.072 62.300 0.148 0.000 0.899 49 V CB 0.704 32.517 31.823 -0.016 0.000 1.006 49 V HN 0.737 nan 8.190 nan 0.000 0.470 50 L N 5.725 127.084 121.223 0.228 0.000 2.315 50 L HA 0.428 4.766 4.340 -0.004 0.000 0.283 50 L C 0.496 177.611 176.870 0.408 0.000 1.089 50 L CA 0.784 55.783 54.840 0.264 0.000 0.833 50 L CB 1.184 43.383 42.059 0.233 0.000 1.170 50 L HN 0.661 nan 8.230 nan 0.000 0.442 51 S N 6.293 122.201 115.700 0.345 0.000 2.475 51 S HA 0.722 5.190 4.470 -0.004 0.000 0.281 51 S C -0.624 174.188 174.600 0.354 0.000 1.198 51 S CA -0.543 57.886 58.200 0.382 0.000 1.063 51 S CB -0.088 63.274 63.200 0.271 0.000 0.972 51 S HN 0.530 nan 8.310 nan 0.000 0.486 52 F N 1.794 121.797 119.950 0.089 0.000 2.626 52 F HA 0.842 5.367 4.527 -0.003 0.000 0.311 52 F C 0.158 175.946 175.800 -0.021 0.000 1.088 52 F CA -0.250 57.760 58.000 0.017 0.000 0.949 52 F CB 0.676 39.677 39.000 0.002 0.000 1.322 52 F HN 1.016 nan 8.300 nan 0.000 0.461 53 G N 0.721 109.495 108.800 -0.044 0.000 2.856 53 G HA2 0.364 4.322 3.960 -0.004 0.000 0.674 53 G HA3 0.364 4.322 3.960 -0.004 0.000 0.674 53 G C 0.502 175.262 174.900 -0.234 0.000 1.519 53 G CA 0.040 45.035 45.100 -0.174 0.000 0.940 53 G HN 2.868 nan 8.290 nan 0.000 0.564 54 G N -0.203 108.417 108.800 -0.299 0.000 2.672 54 G HA2 0.091 4.049 3.960 -0.004 0.000 0.324 54 G HA3 0.091 4.049 3.960 -0.004 0.000 0.324 54 G C 0.240 174.778 174.900 -0.603 0.000 1.286 54 G CA 1.465 46.304 45.100 -0.435 0.000 1.004 54 G HN 1.822 nan 8.290 nan 0.000 0.548 55 F N -0.776 119.155 119.950 -0.032 0.000 2.588 55 F HA 0.611 5.136 4.527 -0.003 0.000 0.314 55 F C 0.669 176.472 175.800 0.005 0.000 1.069 55 F CA -0.935 57.061 58.000 -0.007 0.000 0.931 55 F CB 1.666 40.663 39.000 -0.004 0.000 1.260 55 F HN 0.442 nan 8.300 nan 0.000 0.465 56 L N 2.694 124.064 121.223 0.245 0.000 2.780 56 L HA 0.101 4.439 4.340 -0.004 0.000 0.275 56 L C 1.176 178.136 176.870 0.151 0.000 1.153 56 L CA 1.338 56.278 54.840 0.168 0.000 0.993 56 L CB -0.691 41.451 42.059 0.138 0.000 1.319 56 L HN 1.042 nan 8.230 nan 0.000 0.479 57 G N 3.806 112.697 108.800 0.152 0.000 2.268 57 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.240 57 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.240 57 G C -0.104 174.852 174.900 0.093 0.000 1.010 57 G CA -0.042 45.139 45.100 0.135 0.000 0.618 57 G HN 0.439 nan 8.290 nan 0.000 0.516 58 I N 0.976 121.611 120.570 0.108 0.000 2.420 58 I HA 0.626 4.794 4.170 -0.004 0.000 0.282 58 I C 1.197 177.375 176.117 0.102 0.000 1.019 58 I CA 0.313 61.674 61.300 0.101 0.000 1.130 58 I CB 1.229 39.300 38.000 0.119 0.000 1.262 58 I HN 1.180 nan 8.210 nan 0.000 0.454 59 G N 3.537 112.344 108.800 0.010 0.000 2.184 59 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.264 59 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.264 59 G C 0.056 174.870 174.900 -0.143 0.000 0.975 59 G CA 0.324 45.394 45.100 -0.051 0.000 0.642 59 G HN 0.690 nan 8.290 nan 0.000 0.536 60 D N 0.678 120.988 120.400 -0.151 0.000 2.358 60 D HA 0.532 5.169 4.640 -0.004 0.000 0.244 60 D C -0.238 175.793 176.300 -0.447 0.000 1.163 60 D CA -0.377 53.470 54.000 -0.256 0.000 0.945 60 D CB 0.875 41.603 40.800 -0.121 0.000 1.152 60 D HN 0.118 nan 8.370 nan 0.000 0.451 61 D N -1.135 118.882 120.400 -0.638 0.000 2.384 61 D HA 0.374 5.012 4.640 -0.004 0.000 0.250 61 D C -0.605 175.410 176.300 -0.476 0.000 1.029 61 D CA -0.325 53.241 54.000 -0.723 0.000 0.990 61 D CB 1.073 41.254 40.800 -1.032 0.000 1.175 61 D HN 0.457 nan 8.370 nan 0.000 0.532 62 H N -0.470 118.600 119.070 0.000 0.000 2.637 62 H HA 0.368 4.921 4.556 -0.004 0.000 0.363 62 H C -1.284 174.296 175.328 0.420 0.000 1.131 62 H CA -0.767 55.420 56.048 0.230 0.000 1.183 62 H CB 2.060 31.897 29.762 0.125 0.000 1.637 62 H HN 0.270 nan 8.280 nan 0.000 0.531 63 Y N 3.542 124.108 120.300 0.444 0.000 2.346 63 Y HA 0.271 4.820 4.550 -0.003 0.000 0.332 63 Y C -2.785 173.186 175.900 0.120 0.000 0.985 63 Y CA -2.519 55.718 58.100 0.228 0.000 1.112 63 Y CB 1.946 40.469 38.460 0.105 0.000 1.170 63 Y HN 0.453 nan 8.280 nan 0.000 0.447 64 P HA 0.295 nan 4.420 nan 0.000 0.287 64 P C -1.199 176.107 177.300 0.010 0.000 1.294 64 P CA 0.084 63.103 63.100 -0.136 0.000 0.776 64 P CB 0.916 32.270 31.700 -0.576 0.000 0.889 65 L N 6.270 127.596 121.223 0.172 0.000 2.298 65 L HA 0.444 4.781 4.340 -0.004 0.000 0.284 65 L C -2.212 174.746 176.870 0.146 0.000 1.013 65 L CA -2.657 52.270 54.840 0.144 0.000 0.824 65 L CB 1.668 43.785 42.059 0.095 0.000 1.221 65 L HN 0.095 nan 8.230 nan 0.000 0.418 66 P HA -0.140 nan 4.420 nan 0.000 0.267 66 P C 0.262 177.644 177.300 0.136 0.000 1.201 66 P CA -0.033 63.159 63.100 0.153 0.000 0.775 66 P CB 0.679 32.441 31.700 0.104 0.000 0.854 67 W N 4.400 125.704 121.300 0.006 0.000 2.358 67 W HA -0.091 4.568 4.660 -0.002 0.000 0.303 67 W C -1.369 175.127 176.519 -0.039 0.000 1.208 67 W CA 1.672 58.996 57.345 -0.034 0.000 1.274 67 W CB -1.935 27.510 29.460 -0.025 0.000 1.138 67 W HN 0.398 nan 8.180 nan 0.000 0.515 68 P HA -0.094 nan 4.420 nan 0.000 0.222 68 P C 1.457 178.698 177.300 -0.098 0.000 1.147 68 P CA 2.368 65.459 63.100 -0.015 0.000 0.790 68 P CB -0.495 31.250 31.700 0.074 0.000 0.780 69 A N -0.822 121.942 122.820 -0.095 0.000 2.121 69 A HA -0.045 4.272 4.320 -0.004 0.000 0.218 69 A C 1.032 178.513 177.584 -0.173 0.000 1.154 69 A CA 0.630 52.611 52.037 -0.093 0.000 0.679 69 A CB -1.089 17.886 19.000 -0.043 0.000 0.795 69 A HN 0.171 nan 8.150 nan 0.000 0.458 70 L N 0.873 121.885 121.223 -0.353 0.000 2.261 70 L HA 0.263 4.601 4.340 -0.004 0.000 0.289 70 L C -0.402 176.319 176.870 -0.249 0.000 1.059 70 L CA -0.167 54.385 54.840 -0.479 0.000 0.816 70 L CB 0.946 42.317 42.059 -1.147 0.000 1.191 70 L HN 0.114 nan 8.230 nan 0.000 0.431 71 K N 3.546 123.938 120.400 -0.013 0.000 2.293 71 K HA 0.278 4.596 4.320 -0.004 0.000 0.267 71 K C -0.905 175.828 176.600 0.221 0.000 1.010 71 K CA -0.804 55.533 56.287 0.083 0.000 0.875 71 K CB 1.523 34.038 32.500 0.026 0.000 1.106 71 K HN 0.239 nan 8.250 nan 0.000 0.450 72 Y N 3.156 123.559 120.300 0.172 0.000 2.526 72 Y HA -0.031 4.518 4.550 -0.002 0.000 0.330 72 Y C 0.107 176.009 175.900 0.003 0.000 1.156 72 Y CA 0.278 58.415 58.100 0.062 0.000 1.419 72 Y CB 0.430 38.880 38.460 -0.018 0.000 1.250 72 Y HN 0.525 nan 8.280 nan 0.000 0.540 73 N N 5.587 123.860 118.700 -0.711 0.000 2.558 73 N HA 0.132 4.870 4.740 -0.004 0.000 0.242 73 N C 0.320 175.460 175.510 -0.616 0.000 0.979 73 N CA -0.149 52.617 53.050 -0.475 0.000 0.931 73 N CB 1.260 39.541 38.487 -0.344 0.000 1.122 73 N HN 0.609 nan 8.380 nan 0.000 0.508 74 V N 3.766 123.505 119.914 -0.291 0.000 2.332 74 V HA -0.229 3.888 4.120 -0.004 0.000 0.248 74 V C 2.052 178.053 176.094 -0.154 0.000 1.055 74 V CA 1.749 63.981 62.300 -0.114 0.000 1.038 74 V CB -0.391 31.448 31.823 0.026 0.000 0.651 74 V HN 0.660 nan 8.190 nan 0.000 0.450 75 E N 0.237 120.338 120.200 -0.166 0.000 2.038 75 E HA -0.212 4.136 4.350 -0.004 0.000 0.195 75 E C 2.174 178.636 176.600 -0.230 0.000 1.000 75 E CA 1.521 57.825 56.400 -0.158 0.000 0.803 75 E CB -0.262 29.353 29.700 -0.142 0.000 0.750 75 E HN 0.516 nan 8.360 nan 0.000 0.448 76 L N -0.480 120.529 121.223 -0.357 0.000 2.291 76 L HA 0.047 4.385 4.340 -0.004 0.000 0.214 76 L C 1.355 177.932 176.870 -0.487 0.000 1.120 76 L CA 0.493 54.993 54.840 -0.567 0.000 0.799 76 L CB -0.319 41.191 42.059 -0.914 0.000 0.925 76 L HN 0.317 nan 8.230 nan 0.000 0.446 77 G N 0.245 108.830 108.800 -0.359 0.000 2.256 77 G HA2 -0.041 3.916 3.960 -0.004 0.000 0.272 77 G HA3 -0.041 3.916 3.960 -0.004 0.000 0.272 77 G C 0.232 175.075 174.900 -0.094 0.000 1.076 77 G CA 0.045 45.043 45.100 -0.170 0.000 0.882 77 G HN 0.697 nan 8.290 nan 0.000 0.497 78 G N -1.846 106.726 108.800 -0.379 0.000 2.489 78 G HA2 0.591 4.548 3.960 -0.004 0.000 0.305 78 G HA3 0.591 4.548 3.960 -0.004 0.000 0.305 78 G C -0.906 173.805 174.900 -0.315 0.000 1.311 78 G CA -0.800 44.235 45.100 -0.108 0.000 0.813 78 G HN 0.492 nan 8.290 nan 0.000 0.480 79 Y N 0.581 120.939 120.300 0.097 0.000 2.346 79 Y HA 0.529 5.077 4.550 -0.004 0.000 0.330 79 Y C 0.885 176.813 175.900 0.047 0.000 1.178 79 Y CA 0.012 58.132 58.100 0.033 0.000 1.331 79 Y CB 1.325 39.803 38.460 0.030 0.000 1.253 79 Y HN 0.485 nan 8.280 nan 0.000 0.529 80 Q N 3.234 123.127 119.800 0.155 0.000 2.331 80 Q HA 0.676 5.014 4.340 -0.004 0.000 0.267 80 Q C -1.296 174.732 176.000 0.046 0.000 1.006 80 Q CA -0.791 55.066 55.803 0.091 0.000 0.818 80 Q CB 1.494 30.239 28.738 0.012 0.000 1.276 80 Q HN 0.655 nan 8.270 nan 0.000 0.450 84 T N -0.009 114.449 114.554 -0.161 0.000 2.881 84 T HA 0.624 4.971 4.350 -0.004 0.000 0.278 84 T C 1.084 175.686 174.700 -0.163 0.000 0.982 84 T CA 0.132 62.154 62.100 -0.129 0.000 0.989 84 T CB 1.660 70.480 68.868 -0.081 0.000 1.058 84 T HN 1.054 nan 8.240 nan 0.000 0.529 85 V N 1.127 120.969 119.914 -0.119 0.000 2.407 85 V HA -0.131 3.987 4.120 -0.004 0.000 0.248 85 V C 2.427 178.475 176.094 -0.077 0.000 1.055 85 V CA 2.010 64.247 62.300 -0.106 0.000 1.049 85 V CB -0.819 30.967 31.823 -0.061 0.000 0.662 85 V HN 0.863 nan 8.190 nan 0.000 0.455 86 D N -0.466 119.901 120.400 -0.054 0.000 2.178 86 D HA -0.160 4.477 4.640 -0.004 0.000 0.201 86 D C 2.343 178.634 176.300 -0.016 0.000 0.980 86 D CA 1.081 55.067 54.000 -0.024 0.000 0.842 86 D CB -0.152 40.639 40.800 -0.014 0.000 0.948 86 D HN 0.532 nan 8.370 nan 0.000 0.472 87 Q N -0.030 119.740 119.800 -0.049 0.000 2.046 87 Q HA -0.047 4.291 4.340 -0.004 0.000 0.200 87 Q C 2.479 178.467 176.000 -0.019 0.000 0.975 87 Q CA 0.695 56.487 55.803 -0.019 0.000 0.836 87 Q CB -0.106 28.584 28.738 -0.079 0.000 0.896 87 Q HN 0.278 nan 8.270 nan 0.000 0.428 88 L N 0.752 121.834 121.223 -0.235 0.000 2.127 88 L HA -0.235 4.103 4.340 -0.004 0.000 0.211 88 L C 2.103 179.037 176.870 0.106 0.000 1.089 88 L CA 1.241 55.907 54.840 -0.289 0.000 0.757 88 L CB -0.333 41.380 42.059 -0.577 0.000 0.899 88 L HN 0.273 nan 8.230 nan 0.000 0.434 89 E N -0.068 120.179 120.200 0.079 0.000 2.204 89 E HA -0.143 4.205 4.350 -0.004 0.000 0.194 89 E C 1.333 178.013 176.600 0.133 0.000 0.989 89 E CA 0.653 57.127 56.400 0.123 0.000 0.824 89 E CB 0.081 29.819 29.700 0.063 0.000 0.756 89 E HN 0.441 nan 8.360 nan 0.000 0.477 90 R N 0.716 121.296 120.500 0.133 0.000 2.702 90 R HA 0.287 4.625 4.340 -0.004 0.000 0.314 90 R C -0.353 176.044 176.300 0.163 0.000 1.152 90 R CA -0.407 55.764 56.100 0.118 0.000 1.097 90 R CB 0.787 31.137 30.300 0.084 0.000 1.343 90 R HN -0.045 nan 8.270 nan 0.000 0.575 91 A N 2.184 125.156 122.820 0.253 0.000 2.488 91 A HA 0.297 4.615 4.320 -0.004 0.000 0.249 91 A C -1.624 176.018 177.584 0.098 0.000 1.083 91 A CA -1.036 51.157 52.037 0.260 0.000 0.768 91 A CB -0.034 19.278 19.000 0.520 0.000 1.017 91 A HN 0.111 nan 8.150 nan 0.000 0.496 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 92 P CB 0.000 31.650 31.700 -0.084 0.000 0.726