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 1sed_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSMDHRIERL EYYIQLLVKT VDMDRYPFYA LLIDKGLSKE EGEAVMRICD DATA SEQUENCE ELSEELATQK AQGFVTFDKL LALFAGQLNE KLDVHETIFA LYEQGLYQEL DATA SEQUENCE MEVFIDIMKH FD 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.261 176.300 -0.065 0.000 2.045 2 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 S N 0.602 116.317 115.700 0.026 0.000 2.593 3 S HA 0.101 4.571 4.470 0.001 0.000 0.217 3 S C 1.821 176.446 174.600 0.042 0.000 0.966 3 S CA 0.234 58.508 58.200 0.124 0.000 0.914 3 S CB 0.079 63.367 63.200 0.147 0.000 0.776 3 S HN 0.219 nan 8.310 nan 0.000 0.523 4 M N 1.744 121.334 119.600 -0.017 0.000 2.319 4 M HA -0.050 4.430 4.480 0.001 0.000 0.265 4 M C 1.730 177.998 176.300 -0.053 0.000 1.068 4 M CA 1.984 57.272 55.300 -0.021 0.000 1.118 4 M CB -0.222 32.363 32.600 -0.024 0.000 1.395 4 M HN 0.376 nan 8.290 nan 0.000 0.435 5 D N -0.481 119.842 120.400 -0.129 0.000 2.144 5 D HA -0.222 4.418 4.640 0.001 0.000 0.200 5 D C 1.800 177.997 176.300 -0.171 0.000 0.978 5 D CA 1.536 55.426 54.000 -0.182 0.000 0.833 5 D CB -0.130 40.501 40.800 -0.282 0.000 0.961 5 D HN 0.461 nan 8.370 nan 0.000 0.470 6 H N 0.050 119.102 119.070 -0.031 0.000 2.423 6 H HA 0.082 4.638 4.556 0.001 0.000 0.297 6 H C 2.255 177.554 175.328 -0.048 0.000 1.075 6 H CA 0.965 56.989 56.048 -0.041 0.000 1.342 6 H CB -0.009 29.733 29.762 -0.033 0.000 1.395 6 H HN 0.231 nan 8.280 nan 0.000 0.530 7 R N 0.129 120.671 120.500 0.070 0.000 2.075 7 R HA -0.030 4.310 4.340 0.001 0.000 0.232 7 R C 2.512 178.806 176.300 -0.011 0.000 1.126 7 R CA 1.025 57.141 56.100 0.026 0.000 0.963 7 R CB -0.099 30.216 30.300 0.025 0.000 0.858 7 R HN 0.237 nan 8.270 nan 0.000 0.435 8 I N 0.839 121.398 120.570 -0.019 0.000 2.315 8 I HA -0.233 3.938 4.170 0.001 0.000 0.248 8 I C 1.973 178.066 176.117 -0.039 0.000 1.117 8 I CA 1.352 62.635 61.300 -0.029 0.000 1.404 8 I CB -0.277 37.703 38.000 -0.034 0.000 1.071 8 I HN 0.232 nan 8.210 nan 0.000 0.419 9 E N 0.545 120.723 120.200 -0.036 0.000 2.110 9 E HA -0.242 4.108 4.350 0.001 0.000 0.193 9 E C 2.293 178.848 176.600 -0.076 0.000 0.988 9 E CA 0.954 57.332 56.400 -0.037 0.000 0.804 9 E CB -0.080 29.613 29.700 -0.011 0.000 0.745 9 E HN 0.349 nan 8.360 nan 0.000 0.458 10 R N 0.636 121.058 120.500 -0.130 0.000 2.081 10 R HA -0.085 4.256 4.340 0.001 0.000 0.235 10 R C 2.397 178.405 176.300 -0.487 0.000 1.131 10 R CA 0.890 56.790 56.100 -0.333 0.000 0.960 10 R CB -0.127 29.990 30.300 -0.306 0.000 0.856 10 R HN 0.130 nan 8.270 nan 0.000 0.436 11 L N 0.288 121.377 121.223 -0.224 0.000 2.042 11 L HA -0.206 4.134 4.340 0.001 0.000 0.210 11 L C 2.149 178.996 176.870 -0.038 0.000 1.076 11 L CA 1.566 56.354 54.840 -0.087 0.000 0.749 11 L CB -0.418 41.635 42.059 -0.010 0.000 0.893 11 L HN 0.312 nan 8.230 nan 0.000 0.432 12 E N -0.887 119.294 120.200 -0.032 0.000 2.110 12 E HA -0.264 4.086 4.350 0.001 0.000 0.193 12 E C 2.024 178.663 176.600 0.065 0.000 0.988 12 E CA 1.309 57.717 56.400 0.014 0.000 0.804 12 E CB -0.198 29.509 29.700 0.011 0.000 0.745 12 E HN 0.412 nan 8.360 nan 0.000 0.458 13 Y N 0.508 120.739 120.300 -0.115 0.000 2.181 13 Y HA -0.263 4.288 4.550 0.001 0.000 0.288 13 Y C 1.808 177.755 175.900 0.079 0.000 1.146 13 Y CA 1.329 59.391 58.100 -0.063 0.000 1.164 13 Y CB -0.381 37.989 38.460 -0.149 0.000 0.982 13 Y HN 0.046 nan 8.280 nan 0.000 0.515 14 Y N -0.349 119.906 120.300 -0.076 0.000 2.274 14 Y HA -0.207 4.343 4.550 0.000 0.000 0.290 14 Y C 2.547 178.366 175.900 -0.135 0.000 1.145 14 Y CA 0.456 58.446 58.100 -0.183 0.000 1.203 14 Y CB -0.919 37.497 38.460 -0.074 0.000 0.984 14 Y HN 0.143 nan 8.280 nan 0.000 0.533 15 I N 0.142 120.761 120.570 0.083 0.000 2.252 15 I HA -0.270 3.900 4.170 0.001 0.000 0.245 15 I C 2.062 178.182 176.117 0.004 0.000 1.102 15 I CA 1.283 62.602 61.300 0.031 0.000 1.385 15 I CB -1.312 36.701 38.000 0.022 0.000 1.064 15 I HN 0.313 nan 8.210 nan 0.000 0.414 16 Q N 0.192 119.995 119.800 0.004 0.000 2.170 16 Q HA -0.148 4.193 4.340 0.001 0.000 0.203 16 Q C 2.382 178.357 176.000 -0.041 0.000 0.976 16 Q CA 1.172 56.977 55.803 0.002 0.000 0.858 16 Q CB -0.056 28.713 28.738 0.052 0.000 0.907 16 Q HN 0.491 nan 8.270 nan 0.000 0.433 17 L N -0.056 121.097 121.223 -0.118 0.000 2.068 17 L HA -0.136 4.205 4.340 0.001 0.000 0.204 17 L C 2.249 179.074 176.870 -0.075 0.000 1.076 17 L CA 0.774 55.531 54.840 -0.139 0.000 0.753 17 L CB -0.335 41.571 42.059 -0.255 0.000 0.910 17 L HN 0.244 nan 8.230 nan 0.000 0.439 18 L N -0.821 120.367 121.223 -0.059 0.000 2.083 18 L HA -0.196 4.144 4.340 0.001 0.000 0.209 18 L C 2.581 179.441 176.870 -0.016 0.000 1.083 18 L CA 0.740 55.556 54.840 -0.040 0.000 0.752 18 L CB -0.480 41.559 42.059 -0.033 0.000 0.899 18 L HN 0.098 nan 8.230 nan 0.000 0.433 19 V N -0.163 119.747 119.914 -0.007 0.000 2.594 19 V HA -0.256 3.864 4.120 0.001 0.000 0.253 19 V C 2.401 178.508 176.094 0.021 0.000 1.069 19 V CA 1.632 63.939 62.300 0.012 0.000 1.082 19 V CB -0.172 31.660 31.823 0.014 0.000 0.680 19 V HN 0.331 nan 8.190 nan 0.000 0.469 20 K N 0.594 121.000 120.400 0.009 0.000 2.362 20 K HA -0.048 4.273 4.320 0.001 0.000 0.200 20 K C 1.865 178.475 176.600 0.017 0.000 1.046 20 K CA 1.458 57.754 56.287 0.015 0.000 0.952 20 K CB -0.504 31.999 32.500 0.005 0.000 0.753 20 K HN 0.746 nan 8.250 nan 0.000 0.466 21 T N -2.828 111.732 114.554 0.010 0.000 3.086 21 T HA 0.176 4.527 4.350 0.001 0.000 0.250 21 T C 0.450 175.171 174.700 0.036 0.000 1.074 21 T CA -0.455 61.653 62.100 0.014 0.000 0.988 21 T CB -0.070 68.796 68.868 -0.004 0.000 0.988 21 T HN -0.244 nan 8.240 nan 0.000 0.530 22 V N 3.132 123.078 119.914 0.053 0.000 2.637 22 V HA 0.164 4.285 4.120 0.001 0.000 0.296 22 V C 0.586 176.749 176.094 0.114 0.000 1.046 22 V CA -0.651 61.707 62.300 0.097 0.000 1.066 22 V CB 0.743 32.637 31.823 0.118 0.000 0.968 22 V HN 0.466 nan 8.190 nan 0.000 0.483 23 D N 5.417 125.909 120.400 0.154 0.000 2.346 23 D HA 0.022 4.662 4.640 0.001 0.000 0.267 23 D C 0.978 177.336 176.300 0.097 0.000 1.320 23 D CA -0.161 53.906 54.000 0.112 0.000 0.951 23 D CB 0.791 41.660 40.800 0.115 0.000 1.079 23 D HN 0.346 nan 8.370 nan 0.000 0.509 24 M N 2.235 121.876 119.600 0.067 0.000 2.632 24 M HA -0.082 4.398 4.480 0.001 0.000 0.256 24 M C 0.544 176.854 176.300 0.017 0.000 1.080 24 M CA 0.685 56.020 55.300 0.058 0.000 1.084 24 M CB -0.253 32.382 32.600 0.057 0.000 1.439 24 M HN 0.311 nan 8.290 nan 0.000 0.509 25 D N -0.397 119.991 120.400 -0.019 0.000 2.354 25 D HA 0.058 4.699 4.640 0.001 0.000 0.209 25 D C 1.992 178.204 176.300 -0.145 0.000 1.015 25 D CA 0.487 54.452 54.000 -0.058 0.000 0.867 25 D CB 0.356 41.126 40.800 -0.050 0.000 0.933 25 D HN 0.383 nan 8.370 nan 0.000 0.520 26 R N -0.855 119.513 120.500 -0.220 0.000 2.276 26 R HA 0.125 4.465 4.340 0.001 0.000 0.195 26 R C 0.215 176.026 176.300 -0.815 0.000 0.908 26 R CA 0.272 56.031 56.100 -0.567 0.000 1.083 26 R CB 0.708 30.557 30.300 -0.752 0.000 1.182 26 R HN 0.108 nan 8.270 nan 0.000 0.608 27 Y N 0.945 121.243 120.300 -0.003 0.000 2.577 27 Y HA 0.273 4.824 4.550 0.001 0.000 0.307 27 Y C -1.892 174.032 175.900 0.040 0.000 0.940 27 Y CA -2.066 56.024 58.100 -0.016 0.000 1.132 27 Y CB 0.881 39.361 38.460 0.034 0.000 1.184 27 Y HN 0.015 nan 8.280 nan 0.000 0.611 28 P HA -0.205 nan 4.420 nan 0.000 0.220 28 P C 1.603 179.034 177.300 0.218 0.000 1.148 28 P CA 1.267 64.463 63.100 0.160 0.000 0.803 28 P CB 0.253 32.036 31.700 0.138 0.000 0.782 29 F N 0.187 120.185 119.950 0.081 0.000 2.163 29 F HA -0.137 4.390 4.527 0.000 0.000 0.297 29 F C 2.242 178.187 175.800 0.242 0.000 1.094 29 F CA 1.168 59.242 58.000 0.125 0.000 1.290 29 F CB -0.951 38.089 39.000 0.068 0.000 1.017 29 F HN -0.265 nan 8.300 nan 0.000 0.483 30 Y N 0.579 120.882 120.300 0.006 0.000 2.224 30 Y HA -0.060 4.490 4.550 0.001 0.000 0.289 30 Y C 2.678 178.515 175.900 -0.106 0.000 1.146 30 Y CA 0.580 58.611 58.100 -0.116 0.000 1.182 30 Y CB -1.673 36.807 38.460 0.033 0.000 0.983 30 Y HN 0.171 nan 8.280 nan 0.000 0.524 31 A N -0.220 122.694 122.820 0.156 0.000 1.902 31 A HA -0.167 4.153 4.320 0.001 0.000 0.217 31 A C 2.312 179.916 177.584 0.033 0.000 1.181 31 A CA 1.514 53.606 52.037 0.091 0.000 0.623 31 A CB -1.077 17.991 19.000 0.113 0.000 0.818 31 A HN 0.378 nan 8.150 nan 0.000 0.443 32 L N -0.114 121.119 121.223 0.016 0.000 2.017 32 L HA -0.130 4.210 4.340 0.001 0.000 0.208 32 L C 2.334 179.159 176.870 -0.074 0.000 1.073 32 L CA 1.673 56.512 54.840 -0.002 0.000 0.745 32 L CB -0.469 41.621 42.059 0.052 0.000 0.894 32 L HN 0.423 nan 8.230 nan 0.000 0.432 33 L N -1.019 120.081 121.223 -0.206 0.000 2.012 33 L HA -0.276 4.064 4.340 0.001 0.000 0.210 33 L C 2.506 179.323 176.870 -0.090 0.000 1.073 33 L CA 1.789 56.514 54.840 -0.192 0.000 0.748 33 L CB -0.585 41.303 42.059 -0.285 0.000 0.891 33 L HN 0.286 nan 8.230 nan 0.000 0.431 34 I N -0.230 120.299 120.570 -0.068 0.000 2.202 34 I HA -0.292 3.879 4.170 0.001 0.000 0.242 34 I C 2.219 178.327 176.117 -0.014 0.000 1.091 34 I CA 1.550 62.828 61.300 -0.037 0.000 1.368 34 I CB -0.369 37.615 38.000 -0.026 0.000 1.058 34 I HN 0.275 nan 8.210 nan 0.000 0.410 35 D N 1.045 121.444 120.400 -0.002 0.000 2.144 35 D HA -0.181 4.460 4.640 0.001 0.000 0.199 35 D C 1.896 178.205 176.300 0.014 0.000 0.984 35 D CA 1.224 55.232 54.000 0.014 0.000 0.834 35 D CB 0.167 40.984 40.800 0.028 0.000 0.955 35 D HN -0.007 nan 8.370 nan 0.000 0.465 36 K N -0.532 119.872 120.400 0.007 0.000 2.444 36 K HA 0.202 4.522 4.320 0.001 0.000 0.193 36 K C 1.234 177.836 176.600 0.003 0.000 1.024 36 K CA 0.694 56.988 56.287 0.011 0.000 1.077 36 K CB 0.282 32.792 32.500 0.017 0.000 0.833 36 K HN 0.254 nan 8.250 nan 0.000 0.517 37 G N 1.769 110.567 108.800 -0.004 0.000 2.176 37 G HA2 -0.257 3.704 3.960 0.001 0.000 0.252 37 G HA3 -0.257 3.704 3.960 0.001 0.000 0.252 37 G C -0.182 174.711 174.900 -0.011 0.000 1.024 37 G CA -0.152 44.944 45.100 -0.007 0.000 0.755 37 G HN 0.151 nan 8.290 nan 0.000 0.507 38 L N 1.492 122.704 121.223 -0.018 0.000 2.426 38 L HA 0.524 4.865 4.340 0.001 0.000 0.271 38 L C 1.482 178.340 176.870 -0.020 0.000 1.169 38 L CA 0.753 55.584 54.840 -0.016 0.000 0.836 38 L CB 1.155 43.205 42.059 -0.015 0.000 1.112 38 L HN 0.543 nan 8.230 nan 0.000 0.465 39 S N 2.305 117.998 115.700 -0.012 0.000 2.655 39 S HA 0.224 4.694 4.470 0.001 0.000 0.265 39 S C 1.089 175.682 174.600 -0.012 0.000 1.240 39 S CA -0.403 57.788 58.200 -0.014 0.000 0.986 39 S CB 0.670 63.865 63.200 -0.008 0.000 0.985 39 S HN 0.654 nan 8.310 nan 0.000 0.562 40 K N 0.444 120.836 120.400 -0.014 0.000 2.032 40 K HA -0.187 4.133 4.320 0.001 0.000 0.209 40 K C 1.763 178.368 176.600 0.009 0.000 1.048 40 K CA 1.939 58.220 56.287 -0.010 0.000 0.927 40 K CB -0.452 32.039 32.500 -0.014 0.000 0.712 40 K HN 0.673 nan 8.250 nan 0.000 0.441 41 E N 0.956 121.160 120.200 0.008 0.000 2.058 41 E HA -0.188 4.162 4.350 0.001 0.000 0.194 41 E C 1.874 178.488 176.600 0.023 0.000 0.997 41 E CA 1.710 58.119 56.400 0.015 0.000 0.801 41 E CB -0.068 29.637 29.700 0.008 0.000 0.746 41 E HN 0.426 nan 8.360 nan 0.000 0.450 42 E N -0.387 119.824 120.200 0.018 0.000 2.077 42 E HA -0.113 4.237 4.350 0.001 0.000 0.193 42 E C 2.209 178.841 176.600 0.053 0.000 0.989 42 E CA 0.966 57.381 56.400 0.026 0.000 0.800 42 E CB -0.321 29.387 29.700 0.014 0.000 0.746 42 E HN 0.376 nan 8.360 nan 0.000 0.452 43 G N 1.268 110.099 108.800 0.052 0.000 2.418 43 G HA2 -0.294 3.667 3.960 0.001 0.000 0.217 43 G HA3 -0.294 3.667 3.960 0.001 0.000 0.217 43 G C 1.299 176.290 174.900 0.153 0.000 1.158 43 G CA 0.727 45.886 45.100 0.098 0.000 0.771 43 G HN 0.210 nan 8.290 nan 0.000 0.545 44 E N 0.444 120.706 120.200 0.103 0.000 2.150 44 E HA 0.012 4.363 4.350 0.001 0.000 0.193 44 E C 2.861 179.520 176.600 0.100 0.000 0.985 44 E CA 0.639 57.104 56.400 0.109 0.000 0.814 44 E CB -0.138 29.604 29.700 0.071 0.000 0.752 44 E HN 0.424 nan 8.360 nan 0.000 0.466 45 A N 0.776 123.641 122.820 0.075 0.000 1.969 45 A HA -0.120 4.201 4.320 0.001 0.000 0.218 45 A C 2.433 180.052 177.584 0.058 0.000 1.169 45 A CA 0.916 52.984 52.037 0.051 0.000 0.635 45 A CB -0.422 18.595 19.000 0.028 0.000 0.810 45 A HN 0.108 nan 8.150 nan 0.000 0.445 46 V N 0.024 120.001 119.914 0.104 0.000 2.358 46 V HA -0.266 3.854 4.120 0.001 0.000 0.246 46 V C 2.665 178.824 176.094 0.109 0.000 1.047 46 V CA 1.930 64.305 62.300 0.126 0.000 1.035 46 V CB -0.639 31.348 31.823 0.273 0.000 0.658 46 V HN 0.502 nan 8.190 nan 0.000 0.452 47 M N -0.630 119.068 119.600 0.163 0.000 2.159 47 M HA -0.102 4.378 4.480 0.001 0.000 0.263 47 M C 2.300 178.627 176.300 0.044 0.000 1.063 47 M CA 1.582 56.967 55.300 0.143 0.000 1.110 47 M CB -1.279 31.482 32.600 0.267 0.000 1.374 47 M HN 0.263 nan 8.290 nan 0.000 0.411 48 R N 0.358 120.893 120.500 0.058 0.000 2.096 48 R HA 0.005 4.345 4.340 0.001 0.000 0.235 48 R C 2.203 178.498 176.300 -0.010 0.000 1.127 48 R CA 1.154 57.273 56.100 0.032 0.000 0.968 48 R CB -1.008 29.314 30.300 0.037 0.000 0.861 48 R HN 0.431 nan 8.270 nan 0.000 0.440 49 I N 0.079 120.642 120.570 -0.011 0.000 2.226 49 I HA -0.328 3.843 4.170 0.001 0.000 0.245 49 I C 2.348 178.443 176.117 -0.037 0.000 1.100 49 I CA 1.146 62.446 61.300 0.001 0.000 1.374 49 I CB -0.298 37.710 38.000 0.014 0.000 1.057 49 I HN 0.111 nan 8.210 nan 0.000 0.413 50 C N 0.486 119.672 119.300 -0.190 0.000 2.429 50 C HA -0.153 4.308 4.460 0.001 0.000 0.277 50 C C 2.434 177.105 174.990 -0.531 0.000 1.262 50 C CA 0.519 59.186 59.018 -0.585 0.000 1.733 50 C CB -1.043 25.819 27.740 -1.462 0.000 2.010 50 C HN 0.525 nan 8.230 nan 0.000 0.483 51 D N 0.914 121.146 120.400 -0.281 0.000 2.087 51 D HA -0.121 4.520 4.640 0.001 0.000 0.192 51 D C 2.115 178.398 176.300 -0.028 0.000 0.993 51 D CA 1.315 55.313 54.000 -0.004 0.000 0.828 51 D CB -0.528 40.314 40.800 0.069 0.000 0.968 51 D HN 0.473 nan 8.370 nan 0.000 0.448 52 E N 0.487 120.668 120.200 -0.032 0.000 2.077 52 E HA -0.092 4.258 4.350 0.001 0.000 0.193 52 E C 2.534 179.114 176.600 -0.033 0.000 0.989 52 E CA 0.291 56.679 56.400 -0.020 0.000 0.800 52 E CB -0.424 29.273 29.700 -0.006 0.000 0.746 52 E HN 0.369 nan 8.360 nan 0.000 0.452 53 L N 0.655 121.852 121.223 -0.043 0.000 2.156 53 L HA -0.097 4.243 4.340 0.001 0.000 0.208 53 L C 2.390 179.183 176.870 -0.128 0.000 1.095 53 L CA 0.752 55.565 54.840 -0.046 0.000 0.770 53 L CB -0.216 41.864 42.059 0.036 0.000 0.914 53 L HN 0.014 nan 8.230 nan 0.000 0.439 54 S N -0.280 115.332 115.700 -0.147 0.000 2.368 54 S HA -0.173 4.298 4.470 0.001 0.000 0.224 54 S C 1.814 176.355 174.600 -0.098 0.000 1.029 54 S CA 1.156 59.273 58.200 -0.138 0.000 0.988 54 S CB -0.103 63.083 63.200 -0.024 0.000 0.838 54 S HN 0.431 nan 8.310 nan 0.000 0.462 55 E N 0.718 120.884 120.200 -0.056 0.000 2.106 55 E HA -0.168 4.182 4.350 0.001 0.000 0.192 55 E C 2.105 178.673 176.600 -0.054 0.000 0.984 55 E CA 1.017 57.394 56.400 -0.040 0.000 0.806 55 E CB -0.063 29.628 29.700 -0.015 0.000 0.750 55 E HN 0.328 nan 8.360 nan 0.000 0.458 56 E N 0.820 120.983 120.200 -0.062 0.000 2.106 56 E HA -0.176 4.175 4.350 0.001 0.000 0.192 56 E C 1.851 178.390 176.600 -0.101 0.000 0.984 56 E CA 0.552 56.914 56.400 -0.064 0.000 0.806 56 E CB -0.147 29.521 29.700 -0.053 0.000 0.750 56 E HN 0.169 nan 8.360 nan 0.000 0.458 57 L N 0.291 121.414 121.223 -0.166 0.000 2.017 57 L HA -0.013 4.327 4.340 0.001 0.000 0.208 57 L C 2.201 178.924 176.870 -0.246 0.000 1.073 57 L CA 2.361 57.017 54.840 -0.307 0.000 0.745 57 L CB -1.101 40.707 42.059 -0.420 0.000 0.894 57 L HN 0.159 nan 8.230 nan 0.000 0.432 58 A N -1.597 121.129 122.820 -0.157 0.000 1.933 58 A HA -0.189 4.132 4.320 0.001 0.000 0.218 58 A C 2.258 179.827 177.584 -0.026 0.000 1.175 58 A CA 2.245 54.227 52.037 -0.091 0.000 0.628 58 A CB -1.215 17.747 19.000 -0.064 0.000 0.814 58 A HN 0.531 nan 8.150 nan 0.000 0.444 59 T N 0.124 114.669 114.554 -0.016 0.000 2.674 59 T HA -0.177 4.173 4.350 0.001 0.000 0.265 59 T C 2.083 176.838 174.700 0.092 0.000 1.039 59 T CA 1.736 63.853 62.100 0.029 0.000 1.150 59 T CB -0.293 68.583 68.868 0.015 0.000 0.864 59 T HN 0.622 nan 8.240 nan 0.000 0.427 60 Q N 0.608 120.459 119.800 0.086 0.000 2.124 60 Q HA -0.079 4.262 4.340 0.001 0.000 0.202 60 Q C 2.409 178.671 176.000 0.437 0.000 0.977 60 Q CA 1.137 57.088 55.803 0.246 0.000 0.850 60 Q CB -0.160 28.614 28.738 0.059 0.000 0.901 60 Q HN 0.467 nan 8.270 nan 0.000 0.429 61 K N 0.442 121.006 120.400 0.274 0.000 2.057 61 K HA -0.114 4.206 4.320 0.001 0.000 0.207 61 K C 2.080 178.794 176.600 0.191 0.000 1.049 61 K CA 1.131 57.581 56.287 0.272 0.000 0.931 61 K CB -0.143 32.414 32.500 0.096 0.000 0.714 61 K HN 0.138 nan 8.250 nan 0.000 0.440 62 A N 1.218 124.118 122.820 0.134 0.000 2.019 62 A HA -0.186 4.134 4.320 0.001 0.000 0.219 62 A C 1.721 179.372 177.584 0.112 0.000 1.164 62 A CA 1.216 53.311 52.037 0.097 0.000 0.644 62 A CB -0.269 18.771 19.000 0.068 0.000 0.805 62 A HN 0.336 nan 8.150 nan 0.000 0.449 63 Q N -1.575 118.332 119.800 0.178 0.000 2.444 63 Q HA 0.268 4.608 4.340 0.001 0.000 0.206 63 Q C 1.040 177.081 176.000 0.067 0.000 0.948 63 Q CA 0.360 56.258 55.803 0.158 0.000 0.946 63 Q CB 0.137 29.047 28.738 0.287 0.000 1.027 63 Q HN 0.856 nan 8.270 nan 0.000 0.513 64 G N 0.427 109.285 108.800 0.098 0.000 2.157 64 G HA2 -0.256 3.705 3.960 0.001 0.000 0.239 64 G HA3 -0.256 3.705 3.960 0.001 0.000 0.239 64 G C -0.187 174.682 174.900 -0.053 0.000 0.982 64 G CA -0.547 44.553 45.100 0.000 0.000 0.650 64 G HN 0.250 nan 8.290 nan 0.000 0.527 65 F N 0.016 120.009 119.950 0.072 0.000 2.418 65 F HA 0.441 4.968 4.527 0.001 0.000 0.341 65 F C 1.658 177.400 175.800 -0.096 0.000 1.120 65 F CA 0.707 58.697 58.000 -0.017 0.000 1.232 65 F CB 1.659 40.698 39.000 0.064 0.000 1.175 65 F HN 0.248 nan 8.300 nan 0.000 0.569 66 V N -1.695 118.112 119.914 -0.179 0.000 3.398 66 V HA 0.280 4.401 4.120 0.001 0.000 0.298 66 V C 0.003 175.683 176.094 -0.691 0.000 1.496 66 V CA 0.300 62.441 62.300 -0.265 0.000 1.044 66 V CB -0.229 31.547 31.823 -0.078 0.000 0.880 66 V HN 0.735 nan 8.190 nan 0.000 0.443 67 T N -1.568 112.412 114.554 -0.956 0.000 2.893 67 T HA 0.780 5.130 4.350 0.001 0.000 0.293 67 T C -0.819 173.297 174.700 -0.974 0.000 1.027 67 T CA -0.347 61.310 62.100 -0.740 0.000 0.988 67 T CB 1.817 70.531 68.868 -0.257 0.000 1.043 67 T HN 0.124 nan 8.240 nan 0.000 0.461 68 F N 0.286 120.281 119.950 0.074 0.000 2.733 68 F HA 0.326 4.853 4.527 0.001 0.000 0.380 68 F C 0.806 176.638 175.800 0.054 0.000 1.324 68 F CA -1.004 57.018 58.000 0.036 0.000 1.178 68 F CB 0.103 39.118 39.000 0.024 0.000 1.093 68 F HN 0.442 nan 8.300 nan 0.000 0.512 69 D N 0.931 121.413 120.400 0.136 0.000 2.158 69 D HA -0.203 4.438 4.640 0.001 0.000 0.197 69 D C 2.262 178.576 176.300 0.023 0.000 0.995 69 D CA 1.350 55.402 54.000 0.087 0.000 0.846 69 D CB 0.124 40.947 40.800 0.037 0.000 0.941 69 D HN 0.133 nan 8.370 nan 0.000 0.456 70 K N 0.892 121.307 120.400 0.024 0.000 2.152 70 K HA -0.068 4.252 4.320 0.001 0.000 0.206 70 K C 1.931 178.549 176.600 0.030 0.000 1.048 70 K CA 0.782 57.067 56.287 -0.003 0.000 0.933 70 K CB -0.439 32.055 32.500 -0.010 0.000 0.721 70 K HN 0.173 nan 8.250 nan 0.000 0.447 71 L N 0.104 121.395 121.223 0.115 0.000 2.083 71 L HA -0.161 4.179 4.340 0.001 0.000 0.209 71 L C 2.279 179.249 176.870 0.167 0.000 1.083 71 L CA 0.801 55.758 54.840 0.196 0.000 0.752 71 L CB -0.667 41.566 42.059 0.290 0.000 0.899 71 L HN 0.233 nan 8.230 nan 0.000 0.433 72 L N 0.431 121.643 121.223 -0.018 0.000 2.056 72 L HA -0.082 4.259 4.340 0.001 0.000 0.207 72 L C 2.654 179.362 176.870 -0.271 0.000 1.078 72 L CA 1.954 56.471 54.840 -0.539 0.000 0.749 72 L CB -0.784 40.973 42.059 -0.503 0.000 0.901 72 L HN 0.119 nan 8.230 nan 0.000 0.433 73 A N -0.510 122.218 122.820 -0.154 0.000 1.933 73 A HA -0.164 4.156 4.320 0.001 0.000 0.218 73 A C 2.262 179.803 177.584 -0.071 0.000 1.175 73 A CA 1.954 53.920 52.037 -0.119 0.000 0.628 73 A CB -0.852 18.083 19.000 -0.109 0.000 0.814 73 A HN 0.506 nan 8.150 nan 0.000 0.444 74 L N -2.175 119.032 121.223 -0.026 0.000 2.046 74 L HA -0.144 4.196 4.340 0.001 0.000 0.208 74 L C 2.467 179.346 176.870 0.015 0.000 1.077 74 L CA 1.560 56.401 54.840 0.000 0.000 0.747 74 L CB -0.583 41.497 42.059 0.035 0.000 0.896 74 L HN 0.498 nan 8.230 nan 0.000 0.432 75 F N 1.071 120.947 119.950 -0.122 0.000 2.069 75 F HA -0.275 4.253 4.527 0.000 0.000 0.298 75 F C 2.475 178.181 175.800 -0.156 0.000 1.113 75 F CA 1.497 59.417 58.000 -0.133 0.000 1.214 75 F CB -0.355 38.479 39.000 -0.278 0.000 0.978 75 F HN -0.004 nan 8.300 nan 0.000 0.474 76 A N 0.120 122.867 122.820 -0.121 0.000 1.972 76 A HA -0.061 4.260 4.320 0.001 0.000 0.219 76 A C 2.421 179.897 177.584 -0.180 0.000 1.169 76 A CA 1.619 53.548 52.037 -0.181 0.000 0.635 76 A CB -1.813 17.121 19.000 -0.110 0.000 0.810 76 A HN 0.541 nan 8.150 nan 0.000 0.446 77 G N -1.706 107.013 108.800 -0.136 0.000 2.484 77 G HA2 -0.110 3.850 3.960 0.001 0.000 0.218 77 G HA3 -0.110 3.850 3.960 0.001 0.000 0.218 77 G C 1.497 176.325 174.900 -0.121 0.000 1.130 77 G CA 0.985 46.020 45.100 -0.107 0.000 0.784 77 G HN 0.583 nan 8.290 nan 0.000 0.543 78 Q N -1.080 118.620 119.800 -0.166 0.000 2.316 78 Q HA 0.269 4.609 4.340 0.001 0.000 0.235 78 Q C 0.396 176.270 176.000 -0.211 0.000 0.863 78 Q CA -0.586 55.126 55.803 -0.153 0.000 0.939 78 Q CB 0.254 28.925 28.738 -0.113 0.000 1.108 78 Q HN 0.319 nan 8.270 nan 0.000 0.522 79 L N 2.832 123.840 121.223 -0.359 0.000 2.540 79 L HA 0.013 4.353 4.340 0.001 0.000 0.276 79 L C 0.054 176.805 176.870 -0.198 0.000 1.212 79 L CA 0.441 55.042 54.840 -0.398 0.000 0.893 79 L CB 0.326 41.991 42.059 -0.655 0.000 1.138 79 L HN 0.134 nan 8.230 nan 0.000 0.491 80 N N 3.652 122.279 118.700 -0.123 0.000 2.217 80 N HA -0.141 4.599 4.740 0.001 0.000 0.268 80 N C 0.893 176.373 175.510 -0.051 0.000 1.290 80 N CA 0.943 53.957 53.050 -0.060 0.000 0.831 80 N CB 0.567 39.042 38.487 -0.020 0.000 1.057 80 N HN 0.840 nan 8.380 nan 0.000 0.481 81 E N 3.029 123.204 120.200 -0.041 0.000 2.401 81 E HA -0.177 4.173 4.350 0.001 0.000 0.199 81 E C 0.536 177.131 176.600 -0.008 0.000 1.023 81 E CA 0.951 57.334 56.400 -0.029 0.000 0.859 81 E CB -0.038 29.647 29.700 -0.025 0.000 0.780 81 E HN 0.587 nan 8.360 nan 0.000 0.523 82 K N 0.489 120.888 120.400 -0.002 0.000 2.432 82 K HA 0.126 4.446 4.320 0.001 0.000 0.196 82 K C 0.480 177.096 176.600 0.026 0.000 1.038 82 K CA 0.319 56.613 56.287 0.011 0.000 0.986 82 K CB 0.141 32.647 32.500 0.010 0.000 0.782 82 K HN 0.152 nan 8.250 nan 0.000 0.485 83 L N 0.741 121.980 121.223 0.027 0.000 2.331 83 L HA 0.260 4.601 4.340 0.001 0.000 0.275 83 L C -0.419 176.487 176.870 0.059 0.000 1.022 83 L CA -1.083 53.791 54.840 0.058 0.000 0.812 83 L CB 1.440 43.548 42.059 0.082 0.000 1.257 83 L HN -0.069 nan 8.230 nan 0.000 0.435 84 D N 0.444 120.903 120.400 0.098 0.000 2.210 84 D HA 0.232 4.872 4.640 0.001 0.000 0.249 84 D C 0.725 177.113 176.300 0.147 0.000 1.078 84 D CA -0.481 53.588 54.000 0.115 0.000 0.875 84 D CB 1.892 42.775 40.800 0.138 0.000 1.175 84 D HN 0.214 nan 8.370 nan 0.000 0.440 85 V N 3.264 123.257 119.914 0.131 0.000 2.233 85 V HA -0.283 3.837 4.120 0.001 0.000 0.247 85 V C 1.761 177.915 176.094 0.100 0.000 1.050 85 V CA 1.941 64.318 62.300 0.128 0.000 1.010 85 V CB -1.001 30.849 31.823 0.045 0.000 0.637 85 V HN 0.706 nan 8.190 nan 0.000 0.444 86 H N -0.090 119.013 119.070 0.055 0.000 2.289 86 H HA -0.203 4.353 4.556 0.001 0.000 0.296 86 H C 2.359 177.767 175.328 0.133 0.000 1.091 86 H CA 2.150 58.211 56.048 0.021 0.000 1.274 86 H CB -0.170 29.713 29.762 0.200 0.000 1.364 86 H HN 0.532 nan 8.280 nan 0.000 0.490 87 E N -0.247 120.171 120.200 0.364 0.000 2.085 87 E HA -0.188 4.163 4.350 0.001 0.000 0.194 87 E C 1.818 178.603 176.600 0.308 0.000 0.994 87 E CA 1.819 58.428 56.400 0.348 0.000 0.801 87 E CB 0.061 29.913 29.700 0.255 0.000 0.743 87 E HN 0.439 nan 8.360 nan 0.000 0.453 88 T N 1.009 115.726 114.554 0.271 0.000 2.746 88 T HA -0.122 4.229 4.350 0.001 0.000 0.267 88 T C 1.896 176.739 174.700 0.239 0.000 1.039 88 T CA 1.309 63.605 62.100 0.326 0.000 1.142 88 T CB -0.188 68.900 68.868 0.366 0.000 0.866 88 T HN 0.179 nan 8.240 nan 0.000 0.444 89 I N 0.209 120.832 120.570 0.088 0.000 2.179 89 I HA -0.150 4.021 4.170 0.001 0.000 0.242 89 I C 2.025 178.118 176.117 -0.039 0.000 1.088 89 I CA 1.430 62.669 61.300 -0.102 0.000 1.357 89 I CB -0.366 37.415 38.000 -0.363 0.000 1.051 89 I HN 0.150 nan 8.210 nan 0.000 0.409 90 F N 0.872 120.914 119.950 0.153 0.000 2.186 90 F HA -0.152 4.376 4.527 0.001 0.000 0.299 90 F C 2.558 178.481 175.800 0.206 0.000 1.090 90 F CA 1.098 59.206 58.000 0.180 0.000 1.307 90 F CB -1.133 37.961 39.000 0.155 0.000 1.019 90 F HN 0.005 nan 8.300 nan 0.000 0.489 91 A N 0.220 123.261 122.820 0.369 0.000 1.873 91 A HA -0.107 4.213 4.320 0.001 0.000 0.215 91 A C 2.287 180.013 177.584 0.237 0.000 1.186 91 A CA 1.337 53.562 52.037 0.314 0.000 0.616 91 A CB -1.093 18.140 19.000 0.389 0.000 0.823 91 A HN 0.348 nan 8.150 nan 0.000 0.442 92 L N -2.048 119.266 121.223 0.152 0.000 2.012 92 L HA -0.222 4.118 4.340 0.001 0.000 0.210 92 L C 2.606 179.501 176.870 0.041 0.000 1.073 92 L CA 1.967 56.780 54.840 -0.044 0.000 0.748 92 L CB -0.701 41.272 42.059 -0.143 0.000 0.891 92 L HN 0.588 nan 8.230 nan 0.000 0.431 93 Y N 1.067 121.365 120.300 -0.003 0.000 2.097 93 Y HA -0.284 4.267 4.550 0.001 0.000 0.282 93 Y C 2.635 178.540 175.900 0.007 0.000 1.152 93 Y CA 1.743 59.846 58.100 0.005 0.000 1.136 93 Y CB -0.130 38.369 38.460 0.065 0.000 0.975 93 Y HN 0.132 nan 8.280 nan 0.000 0.498 94 E N 0.119 120.323 120.200 0.007 0.000 2.153 94 E HA -0.254 4.097 4.350 0.001 0.000 0.194 94 E C 1.979 178.469 176.600 -0.183 0.000 0.988 94 E CA 1.320 57.646 56.400 -0.123 0.000 0.811 94 E CB -0.378 29.342 29.700 0.035 0.000 0.746 94 E HN 0.674 nan 8.360 nan 0.000 0.466 95 Q N -0.306 119.418 119.800 -0.126 0.000 2.482 95 Q HA 0.016 4.356 4.340 0.001 0.000 0.209 95 Q C 0.530 176.400 176.000 -0.217 0.000 0.961 95 Q CA 0.666 56.361 55.803 -0.181 0.000 0.945 95 Q CB 0.112 28.786 28.738 -0.106 0.000 1.012 95 Q HN 0.331 nan 8.270 nan 0.000 0.515 96 G N 0.534 109.188 108.800 -0.243 0.000 2.137 96 G HA2 -0.249 3.712 3.960 0.001 0.000 0.237 96 G HA3 -0.249 3.712 3.960 0.001 0.000 0.237 96 G C -0.274 174.496 174.900 -0.216 0.000 1.002 96 G CA 0.254 45.207 45.100 -0.245 0.000 0.702 96 G HN 0.297 nan 8.290 nan 0.000 0.515 97 L N -1.124 119.977 121.223 -0.203 0.000 2.344 97 L HA 0.584 4.924 4.340 0.001 0.000 0.272 97 L C 1.125 177.871 176.870 -0.207 0.000 1.035 97 L CA -1.516 53.148 54.840 -0.294 0.000 0.807 97 L CB 0.744 42.641 42.059 -0.270 0.000 1.237 97 L HN 0.209 nan 8.230 nan 0.000 0.442 98 Y N 0.632 120.852 120.300 -0.133 0.000 2.973 98 Y HA -0.317 4.234 4.550 0.000 0.000 0.210 98 Y C 1.658 177.469 175.900 -0.148 0.000 1.191 98 Y CA 0.977 58.983 58.100 -0.156 0.000 0.991 98 Y CB -1.737 36.601 38.460 -0.203 0.000 1.231 98 Y HN 0.639 nan 8.280 nan 0.000 0.504 99 Q N 0.290 120.064 119.800 -0.044 0.000 2.045 99 Q HA -0.304 4.037 4.340 0.001 0.000 0.206 99 Q C 1.669 177.660 176.000 -0.015 0.000 0.991 99 Q CA 2.437 58.244 55.803 0.007 0.000 0.851 99 Q CB 0.122 28.842 28.738 -0.029 0.000 0.911 99 Q HN 0.706 nan 8.270 nan 0.000 0.418 100 E N 0.536 120.694 120.200 -0.070 0.000 2.038 100 E HA -0.212 4.138 4.350 0.001 0.000 0.195 100 E C 1.810 178.272 176.600 -0.229 0.000 1.000 100 E CA 1.277 57.602 56.400 -0.124 0.000 0.803 100 E CB -0.429 29.190 29.700 -0.135 0.000 0.750 100 E HN 0.305 nan 8.360 nan 0.000 0.448 101 L N -0.100 120.939 121.223 -0.305 0.000 2.017 101 L HA -0.142 4.198 4.340 0.001 0.000 0.208 101 L C 1.970 178.386 176.870 -0.757 0.000 1.073 101 L CA 1.672 56.146 54.840 -0.609 0.000 0.745 101 L CB -0.326 41.336 42.059 -0.663 0.000 0.894 101 L HN 0.150 nan 8.230 nan 0.000 0.432 102 M N -0.724 118.614 119.600 -0.437 0.000 2.117 102 M HA -0.191 4.290 4.480 0.001 0.000 0.262 102 M C 2.167 178.320 176.300 -0.245 0.000 1.065 102 M CA 1.520 56.641 55.300 -0.298 0.000 1.114 102 M CB -1.233 31.357 32.600 -0.016 0.000 1.361 102 M HN 0.365 nan 8.290 nan 0.000 0.408 103 E N -0.377 119.718 120.200 -0.175 0.000 2.110 103 E HA -0.129 4.221 4.350 0.001 0.000 0.193 103 E C 2.186 178.724 176.600 -0.103 0.000 0.988 103 E CA 1.045 57.352 56.400 -0.156 0.000 0.804 103 E CB -0.077 29.593 29.700 -0.049 0.000 0.745 103 E HN 0.250 nan 8.360 nan 0.000 0.458 104 V N 0.956 120.793 119.914 -0.128 0.000 2.358 104 V HA -0.225 3.895 4.120 0.001 0.000 0.246 104 V C 1.972 178.140 176.094 0.124 0.000 1.047 104 V CA 1.470 63.761 62.300 -0.014 0.000 1.035 104 V CB -0.437 31.319 31.823 -0.112 0.000 0.658 104 V HN 0.187 nan 8.190 nan 0.000 0.452 105 F N -0.139 119.718 119.950 -0.155 0.000 2.134 105 F HA -0.097 4.430 4.527 0.001 0.000 0.299 105 F C 2.238 177.922 175.800 -0.193 0.000 1.097 105 F CA 0.940 58.816 58.000 -0.206 0.000 1.264 105 F CB -1.066 37.709 39.000 -0.375 0.000 1.001 105 F HN 0.107 nan 8.300 nan 0.000 0.479 106 I N -0.151 120.399 120.570 -0.033 0.000 2.286 106 I HA -0.294 3.877 4.170 0.001 0.000 0.248 106 I C 2.480 178.598 176.117 0.003 0.000 1.115 106 I CA 1.695 62.943 61.300 -0.086 0.000 1.392 106 I CB -0.428 37.467 38.000 -0.175 0.000 1.065 106 I HN 0.163 nan 8.210 nan 0.000 0.418 107 D N 1.422 121.843 120.400 0.034 0.000 2.097 107 D HA -0.179 4.462 4.640 0.001 0.000 0.197 107 D C 2.260 178.671 176.300 0.186 0.000 0.984 107 D CA 1.451 55.496 54.000 0.074 0.000 0.826 107 D CB 0.066 40.949 40.800 0.138 0.000 0.973 107 D HN 0.335 nan 8.370 nan 0.000 0.460 108 I N 0.524 121.251 120.570 0.262 0.000 2.226 108 I HA -0.278 3.892 4.170 0.001 0.000 0.245 108 I C 2.805 179.145 176.117 0.372 0.000 1.100 108 I CA 0.805 62.337 61.300 0.387 0.000 1.374 108 I CB -0.233 37.938 38.000 0.285 0.000 1.057 108 I HN 0.042 nan 8.210 nan 0.000 0.413 109 M N 0.140 119.844 119.600 0.174 0.000 2.159 109 M HA -0.229 4.251 4.480 0.001 0.000 0.263 109 M C 2.378 178.781 176.300 0.171 0.000 1.063 109 M CA 1.650 57.043 55.300 0.156 0.000 1.110 109 M CB -0.401 32.208 32.600 0.014 0.000 1.374 109 M HN 0.105 nan 8.290 nan 0.000 0.411 110 K N -0.405 120.040 120.400 0.075 0.000 2.097 110 K HA -0.185 4.135 4.320 0.001 0.000 0.206 110 K C 1.858 178.383 176.600 -0.125 0.000 1.049 110 K CA 1.261 57.526 56.287 -0.037 0.000 0.933 110 K CB -0.004 32.414 32.500 -0.138 0.000 0.717 110 K HN 0.421 nan 8.250 nan 0.000 0.442 111 H N -1.414 117.639 119.070 -0.028 0.000 2.436 111 H HA -0.047 4.509 4.556 0.001 0.000 0.294 111 H C 1.414 176.478 175.328 -0.440 0.000 1.048 111 H CA 1.282 57.166 56.048 -0.272 0.000 1.353 111 H CB 0.154 29.644 29.762 -0.454 0.000 1.414 111 H HN 0.221 nan 8.280 nan 0.000 0.536 112 F N 0.425 120.464 119.950 0.148 0.000 2.717 112 F HA 0.106 4.633 4.527 0.001 0.000 0.295 112 F C 0.977 176.827 175.800 0.084 0.000 1.117 112 F CA -0.311 57.749 58.000 0.099 0.000 1.361 112 F CB 0.375 39.422 39.000 0.079 0.000 1.112 112 F HN -0.119 nan 8.300 nan 0.000 0.594 113 D N 0.000 120.536 120.400 0.227 0.000 6.856 113 D HA 0.000 4.640 4.640 0.001 0.000 0.175 113 D CA 0.000 54.107 54.000 0.178 0.000 0.868 113 D CB 0.000 40.925 40.800 0.208 0.000 0.688 113 D HN 0.000 nan 8.370 nan 0.000 0.683