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 1ge7_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYNGcSSSEQ SALAAAASAA QSYVAESLSY LQTHTAATPR YTTWFGSYIS DATA SEQUENCE SRHSTVLQHY TDMNSNDFSS YSFDcTcTAA GTFAYVYPNR FGTVYLcGAF DATA SEQUENCE WKAPTTGTDS QAGTLVHESS HFTRNGGTKD YAYGQAAAKS LATMDPDKAV DATA SEQUENCE MNADNHEYFS ENNPAQS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.470 174.700 -0.383 0.000 1.109 1 T CA 0.000 61.922 62.100 -0.297 0.000 1.349 1 T CB 0.000 68.793 68.868 -0.126 0.000 0.612 2 Y N 0.308 120.666 120.300 0.098 0.000 2.446 2 Y HA 0.669 5.224 4.550 0.008 0.000 0.345 2 Y C 0.364 176.303 175.900 0.066 0.000 0.984 2 Y CA -1.017 57.152 58.100 0.116 0.000 1.058 2 Y CB 2.246 40.769 38.460 0.105 0.000 1.220 2 Y HN 0.606 nan 8.280 nan 0.000 0.455 3 N N 1.842 120.680 118.700 0.230 0.000 2.576 3 N HA 0.287 5.032 4.740 0.008 0.000 0.269 3 N C 0.034 175.624 175.510 0.132 0.000 1.058 3 N CA 0.031 53.164 53.050 0.138 0.000 0.860 3 N CB 1.859 40.400 38.487 0.089 0.000 1.249 3 N HN 1.018 nan 8.380 nan 0.000 0.525 4 G N 1.251 110.112 108.800 0.102 0.000 2.198 4 G HA2 -0.253 3.712 3.960 0.008 0.000 0.257 4 G HA3 -0.253 3.712 3.960 0.008 0.000 0.257 4 G C -0.040 174.889 174.900 0.048 0.000 1.042 4 G CA -0.173 44.970 45.100 0.072 0.000 0.791 4 G HN 0.576 nan 8.290 nan 0.000 0.502 5 c N 1.284 119.906 118.600 0.037 0.000 2.355 5 c HA 0.828 5.403 4.570 0.008 0.000 0.332 5 c C 1.195 175.197 174.090 -0.147 0.000 1.255 5 c CA -0.092 56.203 56.329 -0.057 0.000 1.792 5 c CB 1.067 43.559 42.510 -0.031 0.000 2.300 5 c HN 0.970 nan 8.230 nan 0.000 0.515 6 S N 2.181 117.746 115.700 -0.225 0.000 2.645 6 S HA 0.214 4.689 4.470 0.008 0.000 0.266 6 S C 1.031 175.484 174.600 -0.245 0.000 1.258 6 S CA -0.329 57.743 58.200 -0.213 0.000 0.990 6 S CB 0.746 63.809 63.200 -0.228 0.000 0.967 6 S HN 0.727 nan 8.310 nan 0.000 0.556 7 S N 1.612 117.198 115.700 -0.189 0.000 2.365 7 S HA -0.183 4.292 4.470 0.008 0.000 0.225 7 S C 2.306 176.789 174.600 -0.196 0.000 1.039 7 S CA 1.831 59.926 58.200 -0.176 0.000 1.033 7 S CB -0.974 62.155 63.200 -0.118 0.000 0.887 7 S HN 0.968 nan 8.310 nan 0.000 0.447 8 S N 1.684 117.265 115.700 -0.197 0.000 2.383 8 S HA -0.069 4.407 4.470 0.008 0.000 0.227 8 S C 1.622 176.081 174.600 -0.235 0.000 1.026 8 S CA 0.931 59.020 58.200 -0.185 0.000 0.981 8 S CB -0.459 62.636 63.200 -0.174 0.000 0.818 8 S HN 0.579 nan 8.310 nan 0.000 0.472 9 E N 1.326 121.294 120.200 -0.387 0.000 2.150 9 E HA -0.118 4.237 4.350 0.008 0.000 0.193 9 E C 2.431 178.885 176.600 -0.243 0.000 0.985 9 E CA 1.150 57.233 56.400 -0.528 0.000 0.814 9 E CB -0.198 28.958 29.700 -0.906 0.000 0.752 9 E HN 0.687 nan 8.360 nan 0.000 0.466 10 Q N 0.208 119.777 119.800 -0.385 0.000 2.119 10 Q HA -0.105 4.240 4.340 0.008 0.000 0.201 10 Q C 2.311 178.153 176.000 -0.264 0.000 0.972 10 Q CA 1.233 56.656 55.803 -0.635 0.000 0.847 10 Q CB -0.069 28.129 28.738 -0.900 0.000 0.903 10 Q HN 0.079 nan 8.270 nan 0.000 0.433 11 S N 0.257 115.862 115.700 -0.159 0.000 2.383 11 S HA -0.097 4.379 4.470 0.008 0.000 0.227 11 S C 1.990 176.592 174.600 0.003 0.000 1.026 11 S CA 0.966 59.131 58.200 -0.058 0.000 0.981 11 S CB -0.113 63.051 63.200 -0.059 0.000 0.818 11 S HN 0.429 nan 8.310 nan 0.000 0.472 12 A N 1.355 124.199 122.820 0.039 0.000 1.898 12 A HA 0.110 4.435 4.320 0.008 0.000 0.216 12 A C 2.202 179.884 177.584 0.163 0.000 1.181 12 A CA 1.256 53.374 52.037 0.136 0.000 0.620 12 A CB -0.768 18.409 19.000 0.296 0.000 0.819 12 A HN 0.565 nan 8.150 nan 0.000 0.442 13 L N -0.814 120.507 121.223 0.163 0.000 2.093 13 L HA -0.174 4.171 4.340 0.008 0.000 0.208 13 L C 3.087 179.964 176.870 0.012 0.000 1.085 13 L CA 0.911 55.757 54.840 0.010 0.000 0.755 13 L CB -0.470 41.478 42.059 -0.185 0.000 0.904 13 L HN 0.450 nan 8.230 nan 0.000 0.435 14 A N 0.018 122.892 122.820 0.090 0.000 1.877 14 A HA -0.192 4.134 4.320 0.008 0.000 0.216 14 A C 2.500 180.126 177.584 0.071 0.000 1.186 14 A CA 1.830 53.940 52.037 0.123 0.000 0.620 14 A CB -0.707 18.363 19.000 0.118 0.000 0.822 14 A HN 0.402 nan 8.150 nan 0.000 0.443 15 A N -0.414 122.432 122.820 0.043 0.000 1.930 15 A HA 0.251 4.576 4.320 0.008 0.000 0.217 15 A C 2.462 180.043 177.584 -0.005 0.000 1.175 15 A CA 1.851 53.894 52.037 0.011 0.000 0.627 15 A CB -0.873 18.127 19.000 0.000 0.000 0.815 15 A HN 1.009 nan 8.150 nan 0.000 0.443 16 A N -0.176 122.660 122.820 0.027 0.000 1.930 16 A HA 0.243 4.568 4.320 0.008 0.000 0.217 16 A C 2.450 180.064 177.584 0.051 0.000 1.175 16 A CA 1.792 53.852 52.037 0.039 0.000 0.627 16 A CB -0.846 18.237 19.000 0.139 0.000 0.815 16 A HN 0.946 nan 8.150 nan 0.000 0.443 17 A N -0.468 122.407 122.820 0.091 0.000 1.898 17 A HA -0.029 4.296 4.320 0.008 0.000 0.216 17 A C 2.433 180.029 177.584 0.021 0.000 1.181 17 A CA 1.963 54.092 52.037 0.153 0.000 0.620 17 A CB -0.770 18.391 19.000 0.269 0.000 0.819 17 A HN 0.440 nan 8.150 nan 0.000 0.442 18 S N 0.061 115.762 115.700 0.002 0.000 2.355 18 S HA -0.028 4.447 4.470 0.008 0.000 0.222 18 S C 2.307 176.827 174.600 -0.133 0.000 1.031 18 S CA 1.180 59.355 58.200 -0.042 0.000 0.993 18 S CB -0.481 62.705 63.200 -0.023 0.000 0.859 18 S HN 0.788 nan 8.310 nan 0.000 0.453 19 A N 1.397 124.112 122.820 -0.175 0.000 1.969 19 A HA 0.185 4.510 4.320 0.008 0.000 0.218 19 A C 2.292 179.611 177.584 -0.442 0.000 1.169 19 A CA 1.556 53.393 52.037 -0.334 0.000 0.635 19 A CB -0.882 17.910 19.000 -0.346 0.000 0.810 19 A HN 0.503 nan 8.150 nan 0.000 0.445 20 A N -1.027 121.607 122.820 -0.309 0.000 1.929 20 A HA -0.121 4.204 4.320 0.008 0.000 0.216 20 A C 2.119 179.344 177.584 -0.597 0.000 1.176 20 A CA 1.880 53.699 52.037 -0.363 0.000 0.628 20 A CB -0.437 18.310 19.000 -0.422 0.000 0.816 20 A HN 0.506 nan 8.150 nan 0.000 0.444 21 Q N 0.292 119.768 119.800 -0.540 0.000 2.084 21 Q HA -0.108 4.237 4.340 0.008 0.000 0.202 21 Q C 2.226 178.147 176.000 -0.133 0.000 0.978 21 Q CA 2.229 57.831 55.803 -0.334 0.000 0.844 21 Q CB -0.353 28.325 28.738 -0.101 0.000 0.898 21 Q HN 0.579 nan 8.270 nan 0.000 0.426 22 S N -0.685 114.934 115.700 -0.135 0.000 2.383 22 S HA -0.103 4.372 4.470 0.008 0.000 0.227 22 S C 1.486 176.102 174.600 0.025 0.000 1.026 22 S CA 0.876 59.035 58.200 -0.068 0.000 0.981 22 S CB -0.426 62.695 63.200 -0.131 0.000 0.818 22 S HN 0.396 nan 8.310 nan 0.000 0.472 23 Y N 1.846 122.100 120.300 -0.077 0.000 2.097 23 Y HA -0.113 4.440 4.550 0.005 0.000 0.282 23 Y C 2.601 178.518 175.900 0.028 0.000 1.152 23 Y CA 0.021 58.092 58.100 -0.048 0.000 1.136 23 Y CB -1.185 37.238 38.460 -0.062 0.000 0.975 23 Y HN 0.039 nan 8.280 nan 0.000 0.498 24 V N -0.304 119.754 119.914 0.240 0.000 2.407 24 V HA -0.317 3.808 4.120 0.008 0.000 0.248 24 V C 2.500 178.766 176.094 0.287 0.000 1.055 24 V CA 1.625 64.136 62.300 0.351 0.000 1.049 24 V CB -1.421 30.585 31.823 0.305 0.000 0.662 24 V HN 0.429 nan 8.190 nan 0.000 0.455 25 A N -0.403 122.525 122.820 0.181 0.000 1.873 25 A HA -0.219 4.106 4.320 0.008 0.000 0.215 25 A C 2.357 180.026 177.584 0.141 0.000 1.186 25 A CA 1.719 53.849 52.037 0.154 0.000 0.616 25 A CB -0.498 18.565 19.000 0.105 0.000 0.823 25 A HN 0.487 nan 8.150 nan 0.000 0.442 26 E N 0.420 120.692 120.200 0.120 0.000 2.150 26 E HA -0.113 4.242 4.350 0.008 0.000 0.193 26 E C 2.111 178.776 176.600 0.108 0.000 0.985 26 E CA 1.354 57.820 56.400 0.110 0.000 0.814 26 E CB -0.174 29.578 29.700 0.087 0.000 0.752 26 E HN 0.491 nan 8.360 nan 0.000 0.466 27 S N 0.916 116.646 115.700 0.050 0.000 2.368 27 S HA -0.139 4.336 4.470 0.008 0.000 0.224 27 S C 1.864 176.493 174.600 0.049 0.000 1.029 27 S CA 0.969 59.131 58.200 -0.063 0.000 0.988 27 S CB -0.275 62.722 63.200 -0.338 0.000 0.838 27 S HN 0.255 nan 8.310 nan 0.000 0.462 28 L N 1.705 123.000 121.223 0.120 0.000 2.027 28 L HA 0.010 4.356 4.340 0.008 0.000 0.206 28 L C 2.367 179.364 176.870 0.212 0.000 1.074 28 L CA 2.037 56.998 54.840 0.201 0.000 0.745 28 L CB -1.247 40.960 42.059 0.248 0.000 0.898 28 L HN 0.279 nan 8.230 nan 0.000 0.433 29 S N -1.679 114.141 115.700 0.200 0.000 2.370 29 S HA -0.306 4.169 4.470 0.008 0.000 0.226 29 S C 2.145 176.899 174.600 0.256 0.000 1.033 29 S CA 1.525 59.840 58.200 0.192 0.000 1.011 29 S CB -0.739 62.557 63.200 0.160 0.000 0.852 29 S HN 0.646 nan 8.310 nan 0.000 0.457 30 Y N 1.647 122.060 120.300 0.188 0.000 2.128 30 Y HA -0.085 4.465 4.550 0.001 0.000 0.284 30 Y C 1.985 178.120 175.900 0.391 0.000 1.154 30 Y CA 1.974 60.231 58.100 0.262 0.000 1.149 30 Y CB -0.312 38.204 38.460 0.094 0.000 0.976 30 Y HN 0.253 nan 8.280 nan 0.000 0.505 31 L N -0.072 121.489 121.223 0.563 0.000 2.131 31 L HA -0.245 4.100 4.340 0.008 0.000 0.210 31 L C 2.396 179.518 176.870 0.420 0.000 1.092 31 L CA 1.424 56.571 54.840 0.511 0.000 0.759 31 L CB -0.540 41.682 42.059 0.272 0.000 0.903 31 L HN 0.344 nan 8.230 nan 0.000 0.435 32 Q N -0.715 119.249 119.800 0.274 0.000 2.172 32 Q HA -0.133 4.212 4.340 0.008 0.000 0.200 32 Q C 2.120 178.205 176.000 0.141 0.000 0.964 32 Q CA 1.890 57.812 55.803 0.198 0.000 0.855 32 Q CB -0.016 28.808 28.738 0.143 0.000 0.918 32 Q HN 0.609 nan 8.270 nan 0.000 0.444 33 T N -3.332 111.288 114.554 0.109 0.000 3.044 33 T HA 0.028 4.383 4.350 0.008 0.000 0.250 33 T C 0.080 174.636 174.700 -0.240 0.000 1.081 33 T CA 0.006 62.070 62.100 -0.059 0.000 1.040 33 T CB 0.030 68.828 68.868 -0.116 0.000 0.962 33 T HN 0.102 nan 8.240 nan 0.000 0.506 34 H N 2.024 121.007 119.070 -0.146 0.000 2.673 34 H HA 0.468 5.028 4.556 0.005 0.000 0.293 34 H C 0.594 175.794 175.328 -0.214 0.000 1.065 34 H CA -0.268 55.645 56.048 -0.225 0.000 1.236 34 H CB 1.122 30.660 29.762 -0.374 0.000 1.389 34 H HN 0.264 nan 8.280 nan 0.000 0.481 35 T N 0.031 114.438 114.554 -0.246 0.000 3.248 35 T HA 0.714 5.069 4.350 0.008 0.000 0.271 35 T C 0.444 174.711 174.700 -0.721 0.000 1.005 35 T CA -0.306 61.562 62.100 -0.386 0.000 0.902 35 T CB 0.008 68.763 68.868 -0.188 0.000 1.102 35 T HN 0.533 nan 8.240 nan 0.000 0.548 36 A N 0.692 122.939 122.820 -0.956 0.000 2.594 36 A HA 0.909 5.234 4.320 0.008 0.000 0.291 36 A C -0.202 176.800 177.584 -0.969 0.000 1.105 36 A CA -0.779 50.609 52.037 -1.082 0.000 0.694 36 A CB 0.685 19.398 19.000 -0.479 0.000 1.291 36 A HN 0.765 nan 8.150 nan 0.000 0.410 37 A N 0.682 123.108 122.820 -0.657 0.000 2.540 37 A HA 0.543 4.868 4.320 0.008 0.000 0.239 37 A C 0.662 178.245 177.584 -0.003 0.000 1.061 37 A CA 1.098 53.040 52.037 -0.159 0.000 0.758 37 A CB -0.663 18.351 19.000 0.022 0.000 0.991 37 A HN 2.159 nan 8.150 nan 0.000 0.502 38 T N 0.092 114.753 114.554 0.178 0.000 2.883 38 T HA 0.626 4.981 4.350 0.008 0.000 0.301 38 T C -2.480 172.365 174.700 0.242 0.000 1.158 38 T CA -1.496 60.735 62.100 0.218 0.000 1.007 38 T CB 1.748 70.813 68.868 0.329 0.000 1.186 38 T HN 0.181 nan 8.240 nan 0.000 0.499 39 P HA -0.084 nan 4.420 nan 0.000 0.215 39 P C 1.654 179.003 177.300 0.081 0.000 1.157 39 P CA 0.958 64.110 63.100 0.087 0.000 0.874 39 P CB 0.102 31.832 31.700 0.050 0.000 0.790 40 R N -1.602 118.980 120.500 0.137 0.000 2.091 40 R HA -0.213 4.132 4.340 0.008 0.000 0.238 40 R C 2.375 178.866 176.300 0.318 0.000 1.136 40 R CA 1.510 57.683 56.100 0.122 0.000 0.959 40 R CB -0.901 29.348 30.300 -0.085 0.000 0.856 40 R HN 0.177 nan 8.270 nan 0.000 0.437 41 Y N 0.973 121.481 120.300 0.347 0.000 2.130 41 Y HA -0.198 4.355 4.550 0.005 0.000 0.287 41 Y C 2.640 178.675 175.900 0.226 0.000 1.124 41 Y CA 2.337 60.685 58.100 0.413 0.000 1.118 41 Y CB -0.528 38.241 38.460 0.516 0.000 0.994 41 Y HN 0.233 nan 8.280 nan 0.000 0.497 42 T N -3.213 111.538 114.554 0.328 0.000 2.833 42 T HA -0.168 4.187 4.350 0.008 0.000 0.269 42 T C 1.767 176.397 174.700 -0.116 0.000 1.054 42 T CA 1.830 64.020 62.100 0.149 0.000 1.135 42 T CB -1.040 67.945 68.868 0.195 0.000 0.869 42 T HN 0.363 nan 8.240 nan 0.000 0.466 43 T N 0.279 114.672 114.554 -0.269 0.000 2.788 43 T HA -0.020 4.335 4.350 0.008 0.000 0.268 43 T C 1.118 175.311 174.700 -0.844 0.000 1.044 43 T CA 1.486 63.211 62.100 -0.625 0.000 1.139 43 T CB -0.374 67.966 68.868 -0.880 0.000 0.867 43 T HN 0.723 nan 8.240 nan 0.000 0.454 44 W N -1.040 120.073 121.300 -0.312 0.000 2.907 44 W HA 0.414 5.074 4.660 -0.000 0.000 0.271 44 W C 1.035 177.100 176.519 -0.757 0.000 1.253 44 W CA -0.625 56.384 57.345 -0.560 0.000 1.501 44 W CB 0.326 29.331 29.460 -0.758 0.000 1.047 44 W HN 0.129 nan 8.180 nan 0.000 0.610 45 F N 0.089 119.891 119.950 -0.245 0.000 2.746 45 F HA 0.456 4.990 4.527 0.011 0.000 0.320 45 F C 1.429 177.085 175.800 -0.240 0.000 1.097 45 F CA 0.159 57.916 58.000 -0.405 0.000 1.195 45 F CB 0.239 38.660 39.000 -0.965 0.000 1.056 45 F HN -0.097 nan 8.300 nan 0.000 0.562 46 G N 0.664 109.460 108.800 -0.007 0.000 2.693 46 G HA2 -0.245 3.720 3.960 0.008 0.000 0.226 46 G HA3 -0.245 3.720 3.960 0.008 0.000 0.226 46 G C -0.224 174.799 174.900 0.204 0.000 1.354 46 G CA -0.645 44.499 45.100 0.073 0.000 0.873 46 G HN 0.112 nan 8.290 nan 0.000 0.562 47 S N -0.164 115.640 115.700 0.173 0.000 2.626 47 S HA 0.177 4.652 4.470 0.008 0.000 0.303 47 S C 0.196 174.977 174.600 0.302 0.000 1.256 47 S CA 0.422 58.748 58.200 0.208 0.000 1.069 47 S CB 0.306 63.583 63.200 0.127 0.000 0.807 47 S HN 0.847 nan 8.310 nan 0.000 0.500 48 Y N 5.391 125.821 120.300 0.218 0.000 2.496 48 Y HA 0.426 4.981 4.550 0.008 0.000 0.334 48 Y C 0.179 176.099 175.900 0.034 0.000 1.080 48 Y CA -0.234 57.932 58.100 0.110 0.000 1.355 48 Y CB 0.098 38.489 38.460 -0.115 0.000 1.193 48 Y HN 0.595 nan 8.280 nan 0.000 0.523 49 I N 1.437 121.828 120.570 -0.298 0.000 2.802 49 I HA 0.404 4.579 4.170 0.008 0.000 0.298 49 I C 0.343 176.256 176.117 -0.340 0.000 1.176 49 I CA -0.824 60.392 61.300 -0.138 0.000 1.025 49 I CB 2.112 40.096 38.000 -0.027 0.000 1.243 49 I HN 0.479 nan 8.210 nan 0.000 0.424 50 S N 2.588 118.209 115.700 -0.132 0.000 2.372 50 S HA -0.236 4.239 4.470 0.008 0.000 0.227 50 S C 1.949 176.510 174.600 -0.064 0.000 1.044 50 S CA 2.373 60.529 58.200 -0.074 0.000 1.050 50 S CB -0.514 62.700 63.200 0.023 0.000 0.901 50 S HN 0.942 nan 8.310 nan 0.000 0.447 51 S N 1.991 117.657 115.700 -0.057 0.000 2.368 51 S HA -0.105 4.370 4.470 0.008 0.000 0.225 51 S C 1.828 176.379 174.600 -0.082 0.000 1.030 51 S CA 0.934 59.103 58.200 -0.051 0.000 0.999 51 S CB -0.392 62.789 63.200 -0.032 0.000 0.844 51 S HN 0.442 nan 8.310 nan 0.000 0.459 52 R N 0.057 120.502 120.500 -0.093 0.000 2.090 52 R HA -0.019 4.327 4.340 0.008 0.000 0.228 52 R C 2.635 178.852 176.300 -0.139 0.000 1.110 52 R CA 1.363 57.403 56.100 -0.100 0.000 0.973 52 R CB -0.655 29.624 30.300 -0.035 0.000 0.869 52 R HN 0.673 nan 8.270 nan 0.000 0.440 53 H N 0.337 119.245 119.070 -0.271 0.000 2.387 53 H HA -0.025 4.535 4.556 0.007 0.000 0.299 53 H C 1.599 176.823 175.328 -0.172 0.000 1.090 53 H CA 1.689 57.571 56.048 -0.276 0.000 1.332 53 H CB 0.329 29.732 29.762 -0.598 0.000 1.386 53 H HN 0.058 nan 8.280 nan 0.000 0.516 54 S N -0.212 115.374 115.700 -0.190 0.000 2.382 54 S HA -0.119 4.356 4.470 0.008 0.000 0.228 54 S C 2.161 176.613 174.600 -0.248 0.000 1.027 54 S CA 1.503 59.591 58.200 -0.187 0.000 0.991 54 S CB -0.269 62.888 63.200 -0.071 0.000 0.823 54 S HN 0.530 nan 8.310 nan 0.000 0.469 55 T N 2.388 116.779 114.554 -0.272 0.000 2.652 55 T HA -0.120 4.235 4.350 0.008 0.000 0.267 55 T C 2.152 176.443 174.700 -0.681 0.000 1.039 55 T CA 1.757 63.617 62.100 -0.400 0.000 1.153 55 T CB -0.639 68.039 68.868 -0.317 0.000 0.863 55 T HN 0.452 nan 8.240 nan 0.000 0.428 56 V N 0.599 120.162 119.914 -0.586 0.000 2.427 56 V HA -0.023 4.102 4.120 0.008 0.000 0.248 56 V C 2.371 178.355 176.094 -0.183 0.000 1.051 56 V CA 1.236 63.219 62.300 -0.529 0.000 1.048 56 V CB -1.197 30.079 31.823 -0.912 0.000 0.666 56 V HN 0.308 nan 8.190 nan 0.000 0.456 57 L N 0.554 121.613 121.223 -0.272 0.000 2.046 57 L HA -0.122 4.223 4.340 0.008 0.000 0.208 57 L C 2.562 179.434 176.870 0.005 0.000 1.077 57 L CA 2.521 57.283 54.840 -0.129 0.000 0.747 57 L CB -0.957 40.930 42.059 -0.287 0.000 0.896 57 L HN 0.476 nan 8.230 nan 0.000 0.432 58 Q N -0.770 118.983 119.800 -0.079 0.000 2.084 58 Q HA -0.213 4.132 4.340 0.008 0.000 0.202 58 Q C 2.144 178.216 176.000 0.119 0.000 0.978 58 Q CA 2.192 57.996 55.803 0.002 0.000 0.844 58 Q CB -0.385 28.327 28.738 -0.044 0.000 0.898 58 Q HN 0.738 nan 8.270 nan 0.000 0.426 59 H N -1.879 117.208 119.070 0.028 0.000 2.319 59 H HA -0.185 4.376 4.556 0.008 0.000 0.299 59 H C 1.616 176.922 175.328 -0.036 0.000 1.092 59 H CA 1.465 57.495 56.048 -0.030 0.000 1.302 59 H CB -0.088 29.636 29.762 -0.063 0.000 1.373 59 H HN 0.330 nan 8.280 nan 0.000 0.497 60 Y N 0.277 120.729 120.300 0.252 0.000 2.314 60 Y HA -0.165 4.392 4.550 0.012 0.000 0.293 60 Y C 2.802 178.818 175.900 0.194 0.000 1.129 60 Y CA 1.118 59.359 58.100 0.235 0.000 1.201 60 Y CB -0.152 38.447 38.460 0.231 0.000 0.999 60 Y HN 0.136 nan 8.280 nan 0.000 0.541 61 T N -0.411 114.308 114.554 0.275 0.000 2.746 61 T HA -0.174 4.181 4.350 0.008 0.000 0.267 61 T C 1.320 176.123 174.700 0.172 0.000 1.039 61 T CA 1.698 63.914 62.100 0.194 0.000 1.142 61 T CB -0.284 68.662 68.868 0.130 0.000 0.866 61 T HN 0.320 nan 8.240 nan 0.000 0.444 62 D N 0.814 121.309 120.400 0.158 0.000 2.123 62 D HA 0.045 4.690 4.640 0.008 0.000 0.200 62 D C 2.115 178.520 176.300 0.176 0.000 0.976 62 D CA 0.897 54.977 54.000 0.133 0.000 0.831 62 D CB -0.234 40.630 40.800 0.107 0.000 0.974 62 D HN 0.354 nan 8.370 nan 0.000 0.469 63 M N 0.375 120.100 119.600 0.209 0.000 2.229 63 M HA -0.152 4.333 4.480 0.008 0.000 0.264 63 M C 1.811 178.342 176.300 0.384 0.000 1.063 63 M CA 0.827 56.305 55.300 0.297 0.000 1.114 63 M CB -0.218 32.551 32.600 0.282 0.000 1.387 63 M HN -0.075 nan 8.290 nan 0.000 0.420 64 N N 0.347 119.242 118.700 0.325 0.000 2.309 64 N HA -0.132 4.613 4.740 0.008 0.000 0.182 64 N C 1.587 177.237 175.510 0.235 0.000 1.018 64 N CA 1.660 54.887 53.050 0.295 0.000 0.876 64 N CB 0.026 38.663 38.487 0.250 0.000 0.972 64 N HN 0.308 nan 8.380 nan 0.000 0.434 65 S N -1.582 114.234 115.700 0.193 0.000 2.562 65 S HA 0.082 4.557 4.470 0.008 0.000 0.221 65 S C 0.477 175.163 174.600 0.144 0.000 0.975 65 S CA -0.392 57.891 58.200 0.138 0.000 0.918 65 S CB -0.528 62.727 63.200 0.090 0.000 0.772 65 S HN 0.258 nan 8.310 nan 0.000 0.531 66 N N 1.835 120.655 118.700 0.199 0.000 2.467 66 N HA 0.149 4.894 4.740 0.008 0.000 0.262 66 N C -1.331 174.255 175.510 0.126 0.000 1.234 66 N CA -0.199 52.959 53.050 0.181 0.000 0.952 66 N CB 0.482 39.026 38.487 0.096 0.000 1.158 66 N HN 0.158 nan 8.380 nan 0.000 0.463 67 D N 1.545 121.967 120.400 0.037 0.000 2.477 67 D HA 0.156 4.801 4.640 0.008 0.000 0.239 67 D C 0.238 176.401 176.300 -0.228 0.000 1.102 67 D CA -0.536 53.474 54.000 0.015 0.000 0.901 67 D CB -0.000 40.822 40.800 0.038 0.000 1.026 67 D HN 0.318 nan 8.370 nan 0.000 0.515 68 F N 1.401 121.104 119.950 -0.412 0.000 2.202 68 F HA -0.204 4.330 4.527 0.011 0.000 0.301 68 F C 2.708 178.309 175.800 -0.332 0.000 1.082 68 F CA 1.400 58.953 58.000 -0.744 0.000 1.313 68 F CB -0.373 38.422 39.000 -0.342 0.000 1.024 68 F HN 0.389 nan 8.300 nan 0.000 0.495 69 S N -2.012 113.733 115.700 0.074 0.000 2.481 69 S HA -0.082 4.393 4.470 0.008 0.000 0.231 69 S C 1.700 176.345 174.600 0.075 0.000 0.996 69 S CA 1.181 59.466 58.200 0.142 0.000 0.942 69 S CB -0.462 62.806 63.200 0.113 0.000 0.768 69 S HN 0.187 nan 8.310 nan 0.000 0.520 70 S N 0.167 115.855 115.700 -0.021 0.000 2.556 70 S HA 0.330 4.805 4.470 0.008 0.000 0.216 70 S C 0.014 174.565 174.600 -0.081 0.000 0.970 70 S CA -0.724 57.453 58.200 -0.040 0.000 0.912 70 S CB -0.213 62.982 63.200 -0.007 0.000 0.790 70 S HN 0.600 nan 8.310 nan 0.000 0.504 71 Y N 2.050 122.111 120.300 -0.398 0.000 2.550 71 Y HA 0.054 4.609 4.550 0.009 0.000 0.343 71 Y C 0.754 176.123 175.900 -0.886 0.000 1.245 71 Y CA -0.396 57.255 58.100 -0.749 0.000 1.462 71 Y CB 0.467 38.257 38.460 -1.116 0.000 1.340 71 Y HN 0.036 nan 8.280 nan 0.000 0.604 72 S N 3.923 119.260 115.700 -0.605 0.000 2.416 72 S HA 0.279 4.754 4.470 0.008 0.000 0.287 72 S C -0.858 173.400 174.600 -0.569 0.000 1.139 72 S CA -0.522 57.392 58.200 -0.476 0.000 1.058 72 S CB -0.277 62.724 63.200 -0.331 0.000 0.967 72 S HN 0.333 nan 8.310 nan 0.000 0.495 73 F N 2.208 122.057 119.950 -0.167 0.000 2.421 73 F HA 0.378 4.910 4.527 0.008 0.000 0.337 73 F C 0.749 176.501 175.800 -0.080 0.000 1.105 73 F CA -0.707 57.227 58.000 -0.109 0.000 1.049 73 F CB 1.053 40.107 39.000 0.089 0.000 1.139 73 F HN 0.368 nan 8.300 nan 0.000 0.479 74 D N 2.487 122.903 120.400 0.027 0.000 2.593 74 D HA 0.266 4.911 4.640 0.008 0.000 0.251 74 D C -0.643 175.739 176.300 0.137 0.000 1.140 74 D CA -0.361 53.664 54.000 0.042 0.000 0.855 74 D CB 1.729 42.476 40.800 -0.088 0.000 1.267 74 D HN 0.615 nan 8.370 nan 0.000 0.532 75 c N 2.862 121.582 118.600 0.199 0.000 2.778 75 c HA 0.080 4.655 4.570 0.008 0.000 0.294 75 c C 2.269 176.483 174.090 0.207 0.000 1.331 75 c CA 0.107 56.593 56.329 0.262 0.000 1.741 75 c CB -1.480 41.184 42.510 0.256 0.000 2.106 75 c HN 0.757 nan 8.230 nan 0.000 0.603 76 T N -2.562 112.101 114.554 0.181 0.000 2.962 76 T HA -0.136 4.219 4.350 0.008 0.000 0.270 76 T C 0.881 175.678 174.700 0.163 0.000 1.088 76 T CA 0.525 62.717 62.100 0.153 0.000 1.127 76 T CB -0.524 68.433 68.868 0.148 0.000 0.883 76 T HN 0.571 nan 8.240 nan 0.000 0.493 77 c N 4.039 122.760 118.600 0.201 0.000 2.629 77 c HA 0.522 5.097 4.570 0.008 0.000 0.410 77 c C 1.850 176.056 174.090 0.194 0.000 1.339 77 c CA 0.249 56.697 56.329 0.199 0.000 1.810 77 c CB -0.284 42.375 42.510 0.247 0.000 2.549 77 c HN 0.685 nan 8.230 nan 0.000 0.589 78 T N 2.635 117.279 114.554 0.150 0.000 3.182 78 T HA 0.387 4.742 4.350 0.008 0.000 0.277 78 T C 0.363 175.131 174.700 0.113 0.000 1.013 78 T CA 0.271 62.454 62.100 0.138 0.000 0.900 78 T CB -0.131 68.795 68.868 0.097 0.000 1.098 78 T HN 1.090 nan 8.240 nan 0.000 0.543 79 A N 1.255 124.141 122.820 0.110 0.000 2.489 79 A HA 0.705 5.031 4.320 0.008 0.000 0.289 79 A C 1.836 179.463 177.584 0.071 0.000 1.216 79 A CA 0.104 52.190 52.037 0.081 0.000 0.883 79 A CB -0.547 18.499 19.000 0.077 0.000 1.110 79 A HN 0.706 nan 8.150 nan 0.000 0.523 80 A N 2.838 125.693 122.820 0.058 0.000 2.032 80 A HA 0.003 4.328 4.320 0.008 0.000 0.221 80 A C 1.929 179.524 177.584 0.020 0.000 1.165 80 A CA 2.033 54.094 52.037 0.041 0.000 0.645 80 A CB -0.383 18.640 19.000 0.038 0.000 0.807 80 A HN 1.252 nan 8.150 nan 0.000 0.453 81 G N -2.098 106.726 108.800 0.040 0.000 3.088 81 G HA2 0.348 4.313 3.960 0.008 0.000 0.217 81 G HA3 0.348 4.313 3.960 0.008 0.000 0.217 81 G C 0.358 175.326 174.900 0.114 0.000 1.159 81 G CA 0.615 45.754 45.100 0.064 0.000 0.760 81 G HN 0.352 nan 8.290 nan 0.000 0.550 82 T N 0.491 115.103 114.554 0.098 0.000 2.824 82 T HA 0.459 4.815 4.350 0.008 0.000 0.280 82 T C 0.222 175.019 174.700 0.162 0.000 0.995 82 T CA -0.497 61.706 62.100 0.171 0.000 1.009 82 T CB 1.832 70.784 68.868 0.140 0.000 0.955 82 T HN -0.034 nan 8.240 nan 0.000 0.452 83 F N 1.560 121.548 119.950 0.064 0.000 2.092 83 F HA 0.546 5.078 4.527 0.008 0.000 0.286 83 F C 1.469 177.284 175.800 0.026 0.000 1.116 83 F CA 0.635 58.679 58.000 0.073 0.000 1.185 83 F CB -0.076 38.971 39.000 0.078 0.000 1.034 83 F HN 0.673 nan 8.300 nan 0.000 0.479 84 A N -2.026 120.934 122.820 0.233 0.000 2.564 84 A HA 0.646 4.971 4.320 0.008 0.000 0.291 84 A C -2.064 175.606 177.584 0.143 0.000 1.102 84 A CA -0.416 51.654 52.037 0.055 0.000 0.660 84 A CB 0.868 19.814 19.000 -0.091 0.000 1.283 84 A HN 0.372 nan 8.150 nan 0.000 0.430 85 Y N -2.035 118.260 120.300 -0.008 0.000 2.624 85 Y HA 0.772 5.327 4.550 0.008 0.000 0.334 85 Y C -0.781 175.071 175.900 -0.079 0.000 1.155 85 Y CA -0.832 57.226 58.100 -0.070 0.000 1.046 85 Y CB 0.946 39.325 38.460 -0.135 0.000 1.316 85 Y HN 1.697 nan 8.280 nan 0.000 0.457 86 V N -1.256 118.644 119.914 -0.023 0.000 3.202 86 V HA 0.660 4.785 4.120 0.008 0.000 0.306 86 V C -2.016 173.957 176.094 -0.202 0.000 1.283 86 V CA -1.558 60.670 62.300 -0.119 0.000 1.065 86 V CB 2.169 33.864 31.823 -0.214 0.000 1.079 86 V HN 0.889 nan 8.190 nan 0.000 0.448 87 Y N 0.748 121.183 120.300 0.225 0.000 2.334 87 Y HA 0.512 5.067 4.550 0.009 0.000 0.336 87 Y C -1.904 174.107 175.900 0.184 0.000 0.960 87 Y CA -1.931 56.256 58.100 0.145 0.000 1.164 87 Y CB 2.185 40.731 38.460 0.143 0.000 1.155 87 Y HN 0.438 nan 8.280 nan 0.000 0.478 88 P HA -0.226 nan 4.420 nan 0.000 0.216 88 P C 0.784 178.253 177.300 0.281 0.000 1.150 88 P CA 1.712 64.948 63.100 0.228 0.000 0.843 88 P CB 0.244 31.997 31.700 0.088 0.000 0.787 89 N N -1.440 117.385 118.700 0.207 0.000 2.398 89 N HA -0.048 4.698 4.740 0.008 0.000 0.188 89 N C 0.230 175.816 175.510 0.127 0.000 1.122 89 N CA 0.415 53.547 53.050 0.137 0.000 0.866 89 N CB -0.298 38.232 38.487 0.071 0.000 0.970 89 N HN 0.016 nan 8.380 nan 0.000 0.462 90 R N 0.905 121.523 120.500 0.197 0.000 2.505 90 R HA 0.198 4.543 4.340 0.008 0.000 0.284 90 R C -0.981 175.279 176.300 -0.066 0.000 1.324 90 R CA -0.744 55.429 56.100 0.120 0.000 1.432 90 R CB -0.280 30.169 30.300 0.248 0.000 1.107 90 R HN 0.131 nan 8.270 nan 0.000 0.587 91 F N 1.148 120.859 119.950 -0.397 0.000 2.553 91 F HA 0.202 4.734 4.527 0.008 0.000 0.356 91 F C 1.499 176.703 175.800 -0.994 0.000 1.142 91 F CA 1.836 59.245 58.000 -0.984 0.000 1.322 91 F CB 0.744 39.351 39.000 -0.656 0.000 1.126 91 F HN 0.822 nan 8.300 nan 0.000 0.599 92 G N 2.737 109.867 108.800 -2.784 0.000 2.168 92 G HA2 -0.252 3.713 3.960 0.008 0.000 0.263 92 G HA3 -0.252 3.713 3.960 0.008 0.000 0.263 92 G C 0.111 174.287 174.900 -1.207 0.000 0.977 92 G CA 0.381 44.306 45.100 -1.957 0.000 0.659 92 G HN 0.892 nan 8.290 nan 0.000 0.533 93 T N 0.281 114.318 114.554 -0.861 0.000 2.809 93 T HA 0.589 4.944 4.350 0.008 0.000 0.284 93 T C -0.264 174.148 174.700 -0.480 0.000 0.992 93 T CA -0.388 61.354 62.100 -0.596 0.000 0.957 93 T CB 2.564 71.194 68.868 -0.398 0.000 0.942 93 T HN 0.511 nan 8.240 nan 0.000 0.439 94 V N 4.123 123.693 119.914 -0.573 0.000 2.487 94 V HA 0.434 4.559 4.120 0.008 0.000 0.298 94 V C -1.249 174.518 176.094 -0.546 0.000 1.028 94 V CA -1.045 61.018 62.300 -0.394 0.000 0.860 94 V CB 1.237 33.009 31.823 -0.086 0.000 0.991 94 V HN 0.819 nan 8.190 nan 0.000 0.427 95 Y N 4.970 124.987 120.300 -0.472 0.000 2.341 95 Y HA 0.640 5.195 4.550 0.008 0.000 0.340 95 Y C 0.065 175.661 175.900 -0.508 0.000 0.997 95 Y CA -0.547 57.195 58.100 -0.597 0.000 1.149 95 Y CB 1.143 38.810 38.460 -1.323 0.000 1.171 95 Y HN 0.451 nan 8.280 nan 0.000 0.494 96 L N 3.516 124.619 121.223 -0.199 0.000 2.322 96 L HA 0.623 4.968 4.340 0.008 0.000 0.279 96 L C -0.348 176.497 176.870 -0.042 0.000 1.036 96 L CA -0.358 54.303 54.840 -0.299 0.000 0.807 96 L CB 1.065 42.797 42.059 -0.546 0.000 1.226 96 L HN 0.678 nan 8.230 nan 0.000 0.433 97 c N 0.273 118.837 118.600 -0.060 0.000 2.803 97 c HA 0.494 5.069 4.570 0.008 0.000 0.389 97 c C 1.946 176.064 174.090 0.046 0.000 1.433 97 c CA -0.113 56.268 56.329 0.086 0.000 1.714 97 c CB 1.272 43.856 42.510 0.123 0.000 2.106 97 c HN 1.022 nan 8.230 nan 0.000 0.480 98 G N 0.535 109.415 108.800 0.133 0.000 2.513 98 G HA2 -0.180 3.785 3.960 0.008 0.000 0.219 98 G HA3 -0.180 3.785 3.960 0.008 0.000 0.219 98 G C 1.603 176.496 174.900 -0.010 0.000 1.160 98 G CA 1.426 46.623 45.100 0.163 0.000 0.767 98 G HN 1.027 nan 8.290 nan 0.000 0.571 99 A N -0.092 122.612 122.820 -0.193 0.000 2.015 99 A HA 0.135 4.460 4.320 0.008 0.000 0.219 99 A C 2.102 179.206 177.584 -0.799 0.000 1.163 99 A CA 1.382 53.116 52.037 -0.506 0.000 0.646 99 A CB -0.461 18.127 19.000 -0.687 0.000 0.806 99 A HN 0.401 nan 8.150 nan 0.000 0.448 100 F N -0.472 118.970 119.950 -0.847 0.000 2.126 100 F HA -0.200 4.333 4.527 0.010 0.000 0.299 100 F C 1.866 177.248 175.800 -0.697 0.000 1.096 100 F CA 1.859 59.352 58.000 -0.845 0.000 1.255 100 F CB -0.419 37.985 39.000 -0.994 0.000 0.997 100 F HN 0.443 nan 8.300 nan 0.000 0.479 101 W N 0.554 121.835 121.300 -0.032 0.000 2.425 101 W HA -0.053 4.612 4.660 0.009 0.000 0.277 101 W C 2.135 178.562 176.519 -0.153 0.000 1.231 101 W CA 0.643 57.942 57.345 -0.077 0.000 1.248 101 W CB -0.451 29.008 29.460 -0.001 0.000 1.117 101 W HN -0.136 nan 8.180 nan 0.000 0.568 102 K N 0.113 120.479 120.400 -0.056 0.000 2.365 102 K HA 0.171 4.496 4.320 0.008 0.000 0.197 102 K C 1.025 177.549 176.600 -0.126 0.000 1.042 102 K CA 0.221 56.464 56.287 -0.073 0.000 0.987 102 K CB -0.099 32.350 32.500 -0.084 0.000 0.779 102 K HN -0.021 nan 8.250 nan 0.000 0.484 103 A N 3.298 125.972 122.820 -0.244 0.000 2.371 103 A HA 0.258 4.583 4.320 0.008 0.000 0.257 103 A C -2.233 175.257 177.584 -0.157 0.000 1.089 103 A CA -1.390 50.543 52.037 -0.173 0.000 0.794 103 A CB -0.040 18.855 19.000 -0.174 0.000 1.029 103 A HN -0.032 nan 8.150 nan 0.000 0.488 104 P HA 0.118 nan 4.420 nan 0.000 0.272 104 P C 0.606 177.848 177.300 -0.097 0.000 1.230 104 P CA -0.034 63.027 63.100 -0.065 0.000 0.788 104 P CB 0.570 32.256 31.700 -0.023 0.000 0.949 105 T N -0.214 114.290 114.554 -0.082 0.000 2.674 105 T HA -0.053 4.302 4.350 0.008 0.000 0.265 105 T C 1.093 175.758 174.700 -0.058 0.000 1.039 105 T CA 1.983 64.029 62.100 -0.090 0.000 1.150 105 T CB -0.602 68.225 68.868 -0.069 0.000 0.864 105 T HN 0.738 nan 8.240 nan 0.000 0.427 106 T N -1.591 112.945 114.554 -0.029 0.000 2.926 106 T HA 0.683 5.038 4.350 0.008 0.000 0.289 106 T C 0.200 174.945 174.700 0.076 0.000 1.054 106 T CA -0.119 62.001 62.100 0.034 0.000 1.015 106 T CB 2.150 70.997 68.868 -0.035 0.000 1.167 106 T HN 0.706 nan 8.240 nan 0.000 0.526 107 G N 0.415 109.308 108.800 0.155 0.000 2.409 107 G HA2 0.128 4.093 3.960 0.008 0.000 0.421 107 G HA3 0.128 4.093 3.960 0.008 0.000 0.421 107 G C -0.433 174.498 174.900 0.051 0.000 1.259 107 G CA -0.500 44.648 45.100 0.080 0.000 1.011 107 G HN 1.042 nan 8.290 nan 0.000 0.497 108 T N 1.721 116.284 114.554 0.014 0.000 2.834 108 T HA 0.442 4.797 4.350 0.008 0.000 0.298 108 T C 0.320 175.038 174.700 0.030 0.000 0.966 108 T CA 1.163 63.264 62.100 0.001 0.000 1.141 108 T CB 0.470 69.308 68.868 -0.049 0.000 0.905 108 T HN 0.820 nan 8.240 nan 0.000 0.535 109 D N 1.530 121.964 120.400 0.057 0.000 2.723 109 D HA -0.146 4.499 4.640 0.008 0.000 0.236 109 D C 0.547 176.883 176.300 0.060 0.000 1.138 109 D CA 0.973 54.970 54.000 -0.006 0.000 0.676 109 D CB -1.159 39.608 40.800 -0.055 0.000 1.069 109 D HN 0.704 nan 8.370 nan 0.000 0.430 110 S N -1.342 114.389 115.700 0.052 0.000 2.681 110 S HA 0.320 4.795 4.470 0.008 0.000 0.270 110 S C 1.409 176.008 174.600 -0.002 0.000 1.209 110 S CA -0.589 57.634 58.200 0.038 0.000 0.988 110 S CB 1.886 65.127 63.200 0.068 0.000 1.006 110 S HN 0.163 nan 8.310 nan 0.000 0.558 111 Q N 0.258 119.949 119.800 -0.182 0.000 2.046 111 Q HA -0.071 4.274 4.340 0.008 0.000 0.200 111 Q C 2.528 178.564 176.000 0.060 0.000 0.975 111 Q CA 1.494 57.047 55.803 -0.417 0.000 0.836 111 Q CB -0.633 27.637 28.738 -0.781 0.000 0.896 111 Q HN 0.892 nan 8.270 nan 0.000 0.428 112 A N 0.959 123.820 122.820 0.069 0.000 1.902 112 A HA -0.099 4.226 4.320 0.008 0.000 0.217 112 A C 2.296 180.047 177.584 0.279 0.000 1.181 112 A CA 1.612 53.738 52.037 0.147 0.000 0.623 112 A CB -1.135 17.861 19.000 -0.006 0.000 0.818 112 A HN 0.479 nan 8.150 nan 0.000 0.443 113 G N -1.396 107.572 108.800 0.280 0.000 2.422 113 G HA2 -0.104 3.861 3.960 0.008 0.000 0.218 113 G HA3 -0.104 3.861 3.960 0.008 0.000 0.218 113 G C 1.509 176.461 174.900 0.087 0.000 1.140 113 G CA 1.560 46.731 45.100 0.119 0.000 0.775 113 G HN 0.426 nan 8.290 nan 0.000 0.545 114 T N 1.259 115.898 114.554 0.142 0.000 2.821 114 T HA 0.009 4.364 4.350 0.008 0.000 0.267 114 T C 2.390 177.238 174.700 0.246 0.000 1.046 114 T CA 0.633 62.831 62.100 0.163 0.000 1.139 114 T CB -0.138 68.942 68.868 0.354 0.000 0.871 114 T HN 0.161 nan 8.240 nan 0.000 0.454 115 L N 0.642 122.067 121.223 0.336 0.000 2.093 115 L HA -0.047 4.298 4.340 0.008 0.000 0.208 115 L C 2.594 179.736 176.870 0.454 0.000 1.085 115 L CA 0.757 55.854 54.840 0.428 0.000 0.755 115 L CB -0.634 41.749 42.059 0.540 0.000 0.904 115 L HN 0.157 nan 8.230 nan 0.000 0.435 116 V N -0.539 119.567 119.914 0.321 0.000 2.358 116 V HA -0.326 3.799 4.120 0.008 0.000 0.246 116 V C 2.401 178.564 176.094 0.116 0.000 1.047 116 V CA 2.088 64.546 62.300 0.264 0.000 1.035 116 V CB -0.751 31.170 31.823 0.163 0.000 0.658 116 V HN 0.532 nan 8.190 nan 0.000 0.452 117 H N 0.454 119.486 119.070 -0.063 0.000 2.267 117 H HA -0.178 4.383 4.556 0.007 0.000 0.297 117 H C 2.390 177.523 175.328 -0.325 0.000 1.080 117 H CA 2.101 58.011 56.048 -0.231 0.000 1.278 117 H CB 0.141 29.770 29.762 -0.222 0.000 1.365 117 H HN 0.312 nan 8.280 nan 0.000 0.489 118 E N 0.061 120.338 120.200 0.127 0.000 2.110 118 E HA -0.170 4.185 4.350 0.008 0.000 0.193 118 E C 2.482 178.843 176.600 -0.399 0.000 0.988 118 E CA 1.025 57.408 56.400 -0.028 0.000 0.804 118 E CB -0.570 29.124 29.700 -0.011 0.000 0.745 118 E HN 0.402 nan 8.360 nan 0.000 0.458 119 S N 1.057 116.654 115.700 -0.172 0.000 2.368 119 S HA -0.164 4.311 4.470 0.008 0.000 0.225 119 S C 2.146 176.621 174.600 -0.209 0.000 1.030 119 S CA 1.818 59.944 58.200 -0.124 0.000 0.999 119 S CB -0.193 63.180 63.200 0.289 0.000 0.844 119 S HN 0.383 nan 8.310 nan 0.000 0.459 120 S N 0.236 115.752 115.700 -0.307 0.000 2.442 120 S HA -0.135 4.340 4.470 0.008 0.000 0.236 120 S C 1.716 176.039 174.600 -0.461 0.000 1.007 120 S CA 1.024 58.942 58.200 -0.469 0.000 0.965 120 S CB -0.853 61.906 63.200 -0.734 0.000 0.773 120 S HN 0.681 nan 8.310 nan 0.000 0.504 121 H N 0.688 119.494 119.070 -0.440 0.000 2.457 121 H HA 0.233 4.795 4.556 0.010 0.000 0.294 121 H C 0.058 175.232 175.328 -0.257 0.000 1.064 121 H CA -0.021 55.798 56.048 -0.382 0.000 1.330 121 H CB -0.549 28.975 29.762 -0.397 0.000 1.395 121 H HN 0.507 nan 8.280 nan 0.000 0.541 122 F N 1.044 121.002 119.950 0.012 0.000 2.578 122 F HA -0.087 4.445 4.527 0.009 0.000 0.376 122 F C 1.951 177.767 175.800 0.027 0.000 1.085 122 F CA -0.233 57.789 58.000 0.037 0.000 1.260 122 F CB 0.801 39.858 39.000 0.095 0.000 1.095 122 F HN -0.040 nan 8.300 nan 0.000 0.573 123 T N 1.880 116.580 114.554 0.245 0.000 2.737 123 T HA -0.251 4.104 4.350 0.008 0.000 0.269 123 T C 2.145 176.898 174.700 0.088 0.000 1.040 123 T CA 1.421 63.590 62.100 0.115 0.000 1.142 123 T CB -0.217 68.705 68.868 0.091 0.000 0.861 123 T HN 0.516 nan 8.240 nan 0.000 0.456 124 R N 0.851 121.422 120.500 0.119 0.000 2.120 124 R HA -0.020 4.325 4.340 0.008 0.000 0.234 124 R C 1.567 177.903 176.300 0.061 0.000 1.123 124 R CA 1.085 57.198 56.100 0.022 0.000 0.975 124 R CB -0.039 30.172 30.300 -0.149 0.000 0.866 124 R HN 0.291 nan 8.270 nan 0.000 0.446 125 N N -1.480 117.300 118.700 0.133 0.000 2.336 125 N HA 0.068 4.813 4.740 0.008 0.000 0.189 125 N C 0.690 176.147 175.510 -0.089 0.000 1.113 125 N CA 1.006 54.099 53.050 0.071 0.000 0.858 125 N CB 1.565 40.126 38.487 0.123 0.000 0.970 125 N HN 0.434 nan 8.380 nan 0.000 0.471 126 G N -0.790 107.951 108.800 -0.098 0.000 2.551 126 G HA2 -0.113 3.852 3.960 0.008 0.000 0.186 126 G HA3 -0.113 3.852 3.960 0.008 0.000 0.186 126 G C 0.557 175.323 174.900 -0.223 0.000 1.002 126 G CA 0.103 45.056 45.100 -0.244 0.000 0.723 126 G HN 0.507 nan 8.290 nan 0.000 0.481 127 G N 0.860 109.567 108.800 -0.155 0.000 2.350 127 G HA2 0.123 4.089 3.960 0.008 0.000 0.298 127 G HA3 0.123 4.089 3.960 0.008 0.000 0.298 127 G C 0.626 175.461 174.900 -0.109 0.000 1.037 127 G CA 1.327 46.379 45.100 -0.079 0.000 1.074 127 G HN 2.217 nan 8.290 nan 0.000 0.511 128 T N -1.943 112.474 114.554 -0.228 0.000 2.855 128 T HA 0.579 4.934 4.350 0.008 0.000 0.314 128 T C 0.519 175.209 174.700 -0.017 0.000 1.077 128 T CA -0.018 61.956 62.100 -0.209 0.000 1.095 128 T CB 2.030 70.605 68.868 -0.489 0.000 0.987 128 T HN 0.318 nan 8.240 nan 0.000 0.546 129 K N 0.587 120.926 120.400 -0.103 0.000 2.303 129 K HA 0.407 4.732 4.320 0.008 0.000 0.233 129 K C -0.814 175.684 176.600 -0.170 0.000 1.046 129 K CA -0.900 55.242 56.287 -0.241 0.000 0.895 129 K CB 0.931 32.989 32.500 -0.736 0.000 1.220 129 K HN 0.622 nan 8.250 nan 0.000 0.470 130 D N 1.430 121.707 120.400 -0.205 0.000 2.590 130 D HA 0.169 4.814 4.640 0.008 0.000 0.280 130 D C 0.462 176.734 176.300 -0.047 0.000 1.197 130 D CA -0.039 53.950 54.000 -0.017 0.000 0.967 130 D CB -0.090 40.771 40.800 0.102 0.000 0.987 130 D HN 0.379 nan 8.370 nan 0.000 0.508 131 Y N 0.530 120.894 120.300 0.107 0.000 2.395 131 Y HA 0.119 4.674 4.550 0.008 0.000 0.293 131 Y C 1.349 177.318 175.900 0.114 0.000 1.123 131 Y CA 0.218 58.374 58.100 0.095 0.000 1.227 131 Y CB 0.568 39.079 38.460 0.085 0.000 1.012 131 Y HN 0.187 nan 8.280 nan 0.000 0.552 132 A N -1.122 121.871 122.820 0.290 0.000 2.520 132 A HA 0.545 4.870 4.320 0.008 0.000 0.298 132 A C -2.223 175.533 177.584 0.287 0.000 1.051 132 A CA -0.489 51.702 52.037 0.257 0.000 0.690 132 A CB 0.794 19.932 19.000 0.231 0.000 1.281 132 A HN 0.138 nan 8.150 nan 0.000 0.402 133 Y N 1.378 121.764 120.300 0.142 0.000 2.376 133 Y HA 0.576 5.132 4.550 0.011 0.000 0.340 133 Y C 0.429 176.424 175.900 0.158 0.000 0.965 133 Y CA 0.657 58.839 58.100 0.136 0.000 1.078 133 Y CB 1.762 40.273 38.460 0.086 0.000 1.193 133 Y HN 2.109 nan 8.280 nan 0.000 0.452 134 G N 4.404 113.088 108.800 -0.194 0.000 2.690 134 G HA2 -0.193 3.772 3.960 0.008 0.000 0.686 134 G HA3 -0.193 3.772 3.960 0.008 0.000 0.686 134 G C 0.008 174.969 174.900 0.102 0.000 1.277 134 G CA -0.205 44.861 45.100 -0.056 0.000 0.799 134 G HN 0.723 nan 8.290 nan 0.000 0.613 135 Q N 0.206 119.872 119.800 -0.223 0.000 2.096 135 Q HA -0.123 4.222 4.340 0.008 0.000 0.204 135 Q C 3.161 179.186 176.000 0.041 0.000 0.982 135 Q CA 2.396 58.035 55.803 -0.273 0.000 0.850 135 Q CB -0.178 28.308 28.738 -0.421 0.000 0.901 135 Q HN 1.057 nan 8.270 nan 0.000 0.422 136 A N 1.153 123.978 122.820 0.008 0.000 1.858 136 A HA -0.142 4.183 4.320 0.008 0.000 0.216 136 A C 2.304 179.926 177.584 0.063 0.000 1.190 136 A CA 1.762 53.812 52.037 0.023 0.000 0.617 136 A CB -0.836 18.174 19.000 0.017 0.000 0.827 136 A HN 0.409 nan 8.150 nan 0.000 0.443 137 A N -0.384 122.497 122.820 0.102 0.000 1.930 137 A HA 0.217 4.542 4.320 0.008 0.000 0.217 137 A C 2.473 180.153 177.584 0.160 0.000 1.175 137 A CA 1.942 54.055 52.037 0.126 0.000 0.627 137 A CB -0.929 18.165 19.000 0.156 0.000 0.815 137 A HN 1.039 nan 8.150 nan 0.000 0.443 138 A N -0.038 122.921 122.820 0.232 0.000 1.902 138 A HA -0.159 4.166 4.320 0.008 0.000 0.217 138 A C 2.123 179.861 177.584 0.256 0.000 1.181 138 A CA 1.774 54.006 52.037 0.325 0.000 0.623 138 A CB -0.400 18.934 19.000 0.558 0.000 0.818 138 A HN 0.522 nan 8.150 nan 0.000 0.443 139 K N -0.513 119.978 120.400 0.151 0.000 2.097 139 K HA -0.086 4.239 4.320 0.008 0.000 0.205 139 K C 2.424 178.997 176.600 -0.045 0.000 1.050 139 K CA 1.266 57.502 56.287 -0.086 0.000 0.938 139 K CB -0.203 32.155 32.500 -0.237 0.000 0.718 139 K HN 0.462 nan 8.250 nan 0.000 0.442 140 S N 1.238 116.942 115.700 0.008 0.000 2.382 140 S HA -0.122 4.353 4.470 0.008 0.000 0.228 140 S C 1.938 176.554 174.600 0.027 0.000 1.027 140 S CA 0.787 58.993 58.200 0.011 0.000 0.991 140 S CB -0.119 63.098 63.200 0.028 0.000 0.823 140 S HN 0.204 nan 8.310 nan 0.000 0.469 141 L N 1.684 122.944 121.223 0.062 0.000 2.093 141 L HA 0.159 4.504 4.340 0.008 0.000 0.208 141 L C 2.530 179.432 176.870 0.053 0.000 1.085 141 L CA 1.889 56.771 54.840 0.069 0.000 0.755 141 L CB -1.080 41.051 42.059 0.121 0.000 0.904 141 L HN 0.346 nan 8.230 nan 0.000 0.435 142 A N -1.746 121.103 122.820 0.049 0.000 1.902 142 A HA -0.190 4.135 4.320 0.008 0.000 0.217 142 A C 2.266 179.851 177.584 0.001 0.000 1.181 142 A CA 2.275 54.326 52.037 0.023 0.000 0.623 142 A CB -1.095 17.882 19.000 -0.039 0.000 0.818 142 A HN 0.484 nan 8.150 nan 0.000 0.443 143 T N -0.232 114.311 114.554 -0.018 0.000 2.770 143 T HA -0.048 4.307 4.350 0.008 0.000 0.263 143 T C 1.929 176.629 174.700 -0.000 0.000 1.039 143 T CA 1.775 63.865 62.100 -0.017 0.000 1.142 143 T CB -0.229 68.620 68.868 -0.032 0.000 0.868 143 T HN 0.438 nan 8.240 nan 0.000 0.435 144 M N 0.170 119.772 119.600 0.003 0.000 2.357 144 M HA 0.143 4.628 4.480 0.008 0.000 0.266 144 M C 0.354 176.655 176.300 0.002 0.000 1.095 144 M CA 0.815 56.117 55.300 0.004 0.000 1.156 144 M CB 0.509 33.112 32.600 0.005 0.000 1.365 144 M HN -0.061 nan 8.290 nan 0.000 0.447 145 D N -0.554 119.847 120.400 0.003 0.000 2.621 145 D HA 0.233 4.879 4.640 0.008 0.000 0.274 145 D C -2.219 174.082 176.300 0.003 0.000 1.215 145 D CA -1.642 52.350 54.000 -0.013 0.000 0.810 145 D CB 0.903 41.675 40.800 -0.046 0.000 1.248 145 D HN -0.137 nan 8.370 nan 0.000 0.517 146 P HA -0.102 nan 4.420 nan 0.000 0.216 146 P C 0.953 178.280 177.300 0.045 0.000 1.150 146 P CA 0.875 64.005 63.100 0.050 0.000 0.843 146 P CB 0.486 32.220 31.700 0.056 0.000 0.787 147 D N -0.489 119.919 120.400 0.012 0.000 2.149 147 D HA -0.152 4.493 4.640 0.008 0.000 0.198 147 D C 1.743 178.044 176.300 0.001 0.000 0.990 147 D CA 1.196 55.198 54.000 0.003 0.000 0.839 147 D CB -0.283 40.508 40.800 -0.016 0.000 0.948 147 D HN 0.283 nan 8.370 nan 0.000 0.460 148 K N 0.314 120.680 120.400 -0.058 0.000 2.186 148 K HA 0.106 4.431 4.320 0.008 0.000 0.202 148 K C 2.105 178.768 176.600 0.105 0.000 1.052 148 K CA 0.592 56.799 56.287 -0.135 0.000 0.965 148 K CB 0.134 32.361 32.500 -0.455 0.000 0.746 148 K HN -0.016 nan 8.250 nan 0.000 0.457 149 A N 1.479 124.375 122.820 0.126 0.000 1.902 149 A HA -0.127 4.198 4.320 0.008 0.000 0.217 149 A C 2.194 179.983 177.584 0.342 0.000 1.181 149 A CA 1.771 53.946 52.037 0.231 0.000 0.623 149 A CB -0.720 18.396 19.000 0.194 0.000 0.818 149 A HN 0.206 nan 8.150 nan 0.000 0.443 150 V N -4.351 115.706 119.914 0.238 0.000 3.510 150 V HA 0.090 4.215 4.120 0.008 0.000 0.270 150 V C 1.202 177.515 176.094 0.365 0.000 1.201 150 V CA 1.162 63.542 62.300 0.134 0.000 1.166 150 V CB -0.389 31.362 31.823 -0.121 0.000 0.825 150 V HN 0.392 nan 8.190 nan 0.000 0.484 151 M N 1.081 120.895 119.600 0.356 0.000 2.502 151 M HA 0.387 4.872 4.480 0.008 0.000 0.351 151 M C 0.133 176.607 176.300 0.290 0.000 1.118 151 M CA 0.125 55.622 55.300 0.328 0.000 0.952 151 M CB -0.315 32.478 32.600 0.322 0.000 1.424 151 M HN 0.534 nan 8.290 nan 0.000 0.529 152 N N 0.441 119.339 118.700 0.329 0.000 2.417 152 N HA 0.409 5.155 4.740 0.008 0.000 0.274 152 N C 0.774 176.312 175.510 0.047 0.000 0.987 152 N CA 0.153 53.333 53.050 0.217 0.000 0.912 152 N CB 2.185 40.852 38.487 0.300 0.000 1.177 152 N HN 0.128 nan 8.380 nan 0.000 0.490 153 A N 3.564 126.194 122.820 -0.317 0.000 1.892 153 A HA -0.203 4.122 4.320 0.008 0.000 0.218 153 A C 1.570 178.800 177.584 -0.590 0.000 1.188 153 A CA 1.599 53.171 52.037 -0.775 0.000 0.631 153 A CB -0.325 17.670 19.000 -1.674 0.000 0.822 153 A HN 0.756 nan 8.150 nan 0.000 0.447 154 D N -0.207 119.955 120.400 -0.396 0.000 2.144 154 D HA -0.106 4.539 4.640 0.008 0.000 0.199 154 D C 1.791 177.806 176.300 -0.475 0.000 0.984 154 D CA 0.939 54.684 54.000 -0.424 0.000 0.834 154 D CB -0.399 40.253 40.800 -0.247 0.000 0.955 154 D HN 0.534 nan 8.370 nan 0.000 0.465 155 N N -0.377 118.275 118.700 -0.079 0.000 2.223 155 N HA -0.145 4.600 4.740 0.008 0.000 0.185 155 N C 1.430 176.864 175.510 -0.127 0.000 1.016 155 N CA 0.715 53.756 53.050 -0.015 0.000 0.863 155 N CB -0.078 38.520 38.487 0.186 0.000 0.983 155 N HN 0.376 nan 8.380 nan 0.000 0.429 156 H N 0.922 119.976 119.070 -0.026 0.000 2.363 156 H HA -0.020 4.542 4.556 0.010 0.000 0.301 156 H C 2.048 177.362 175.328 -0.024 0.000 1.074 156 H CA 1.068 57.220 56.048 0.174 0.000 1.354 156 H CB -0.095 29.695 29.762 0.047 0.000 1.397 156 H HN 0.330 nan 8.280 nan 0.000 0.516 157 E N 0.262 120.349 120.200 -0.189 0.000 2.058 157 E HA -0.215 4.140 4.350 0.008 0.000 0.194 157 E C 1.430 177.719 176.600 -0.519 0.000 0.997 157 E CA 1.284 57.467 56.400 -0.362 0.000 0.801 157 E CB -0.202 29.193 29.700 -0.509 0.000 0.746 157 E HN 0.637 nan 8.360 nan 0.000 0.450 158 Y N -0.950 118.968 120.300 -0.637 0.000 2.293 158 Y HA -0.158 4.397 4.550 0.009 0.000 0.291 158 Y C 2.164 177.261 175.900 -1.338 0.000 1.137 158 Y CA 0.412 57.808 58.100 -1.174 0.000 1.202 158 Y CB -0.167 37.115 38.460 -1.963 0.000 0.990 158 Y HN 0.185 nan 8.280 nan 0.000 0.537 159 F N 0.544 119.856 119.950 -1.063 0.000 2.146 159 F HA -0.217 4.319 4.527 0.015 0.000 0.298 159 F C 2.264 177.796 175.800 -0.446 0.000 1.096 159 F CA 1.558 59.133 58.000 -0.708 0.000 1.275 159 F CB -0.429 38.278 39.000 -0.487 0.000 1.008 159 F HN -0.178 nan 8.300 nan 0.000 0.480 160 S N 0.109 115.573 115.700 -0.393 0.000 2.357 160 S HA -0.152 4.323 4.470 0.008 0.000 0.221 160 S C 1.803 175.937 174.600 -0.778 0.000 1.031 160 S CA 1.307 59.206 58.200 -0.501 0.000 0.982 160 S CB -0.384 62.674 63.200 -0.237 0.000 0.853 160 S HN 0.471 nan 8.310 nan 0.000 0.458 161 E N 1.257 120.968 120.200 -0.815 0.000 2.118 161 E HA -0.120 4.235 4.350 0.008 0.000 0.195 161 E C 0.284 176.662 176.600 -0.369 0.000 0.992 161 E CA 0.414 56.381 56.400 -0.722 0.000 0.804 161 E CB -0.208 29.247 29.700 -0.408 0.000 0.741 161 E HN 0.343 nan 8.360 nan 0.000 0.458 162 N N 1.199 119.680 118.700 -0.365 0.000 2.669 162 N HA -0.215 4.530 4.740 0.008 0.000 0.266 162 N C -1.649 173.805 175.510 -0.094 0.000 1.024 162 N CA 0.730 53.647 53.050 -0.222 0.000 0.766 162 N CB -1.129 37.182 38.487 -0.294 0.000 0.898 162 N HN 0.164 nan 8.380 nan 0.000 0.548 163 N N 0.586 119.252 118.700 -0.056 0.000 2.500 163 N HA 0.427 5.172 4.740 0.008 0.000 0.291 163 N C -2.886 172.624 175.510 0.001 0.000 1.092 163 N CA -1.420 51.616 53.050 -0.023 0.000 0.890 163 N CB 1.559 40.029 38.487 -0.028 0.000 1.466 163 N HN 0.011 nan 8.380 nan 0.000 0.507 164 P HA 0.154 nan 4.420 nan 0.000 0.268 164 P C -0.608 176.700 177.300 0.015 0.000 1.204 164 P CA -0.317 62.788 63.100 0.008 0.000 0.768 164 P CB 0.723 32.423 31.700 0.000 0.000 0.842 165 A N 4.022 126.841 122.820 -0.002 0.000 2.511 165 A HA 0.168 4.493 4.320 0.008 0.000 0.242 165 A C 0.292 177.873 177.584 -0.005 0.000 1.069 165 A CA 0.206 52.235 52.037 -0.013 0.000 0.763 165 A CB -0.175 18.818 19.000 -0.013 0.000 1.001 165 A HN 0.634 nan 8.150 nan 0.000 0.498 166 Q N 0.493 120.284 119.800 -0.014 0.000 2.456 166 Q HA 0.526 4.871 4.340 0.008 0.000 0.283 166 Q C -0.141 175.872 176.000 0.022 0.000 1.084 166 Q CA -0.703 55.102 55.803 0.004 0.000 0.801 166 Q CB 2.205 30.945 28.738 0.003 0.000 1.434 166 Q HN 0.935 nan 8.270 nan 0.000 0.419 167 S N 0.000 115.745 115.700 0.075 0.000 2.498 167 S HA 0.000 4.475 4.470 0.008 0.000 0.327 167 S CA 0.000 58.293 58.200 0.155 0.000 1.107 167 S CB 0.000 63.282 63.200 0.137 0.000 0.593 167 S HN 0.000 nan 8.310 nan 0.000 0.517