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 2cbq_1_F DATA FIRST_RESID 2 DATA SEQUENCE APTATVTPSS GLSDGTVVKV AGAGLQAGTA YWVYQRAAVD TGVHASNPAD DATA SEQUENCE LSSVTADANG SASTSLTVRR SFEGFLFDGT RWGTVDcTTA AcQVGLSDAA DATA SEQUENCE GNGPEGVAIS F 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 P HA 0.443 nan 4.420 nan 0.000 0.267 3 P C -0.323 176.955 177.300 -0.036 0.000 1.200 3 P CA 0.469 63.550 63.100 -0.031 0.000 0.772 3 P CB 0.632 32.326 31.700 -0.009 0.000 0.855 4 T N -0.885 113.632 114.554 -0.062 0.000 2.932 4 T HA 0.796 5.145 4.350 -0.001 0.000 0.318 4 T C -1.198 173.458 174.700 -0.073 0.000 1.265 4 T CA -0.884 61.184 62.100 -0.053 0.000 1.036 4 T CB 1.897 70.740 68.868 -0.042 0.000 1.209 4 T HN 0.422 nan 8.240 nan 0.000 0.484 5 A N 1.601 124.383 122.820 -0.063 0.000 2.498 5 A HA 1.026 5.346 4.320 -0.001 0.000 0.298 5 A C -0.184 177.366 177.584 -0.058 0.000 1.075 5 A CA -0.827 51.168 52.037 -0.071 0.000 0.714 5 A CB 1.785 20.738 19.000 -0.078 0.000 1.299 5 A HN 1.666 nan 8.150 nan 0.000 0.407 6 T N -1.898 112.620 114.554 -0.059 0.000 2.923 6 T HA 0.689 5.039 4.350 -0.001 0.000 0.311 6 T C -1.259 173.409 174.700 -0.053 0.000 1.183 6 T CA -0.637 61.433 62.100 -0.051 0.000 1.020 6 T CB 1.280 70.122 68.868 -0.044 0.000 1.165 6 T HN 1.053 nan 8.240 nan 0.000 0.482 7 V N 2.189 122.071 119.914 -0.052 0.000 2.531 7 V HA 0.854 4.973 4.120 -0.001 0.000 0.301 7 V C -0.147 175.915 176.094 -0.053 0.000 1.034 7 V CA -0.446 61.820 62.300 -0.055 0.000 0.865 7 V CB 1.715 33.500 31.823 -0.063 0.000 0.995 7 V HN 1.321 nan 8.190 nan 0.000 0.424 8 T N 4.975 119.499 114.554 -0.050 0.000 3.109 8 T HA 0.573 4.923 4.350 -0.001 0.000 0.311 8 T C -2.889 171.782 174.700 -0.048 0.000 1.011 8 T CA -1.405 60.666 62.100 -0.048 0.000 1.026 8 T CB 2.501 71.346 68.868 -0.039 0.000 1.047 8 T HN 0.497 nan 8.240 nan 0.000 0.448 9 P HA 0.327 nan 4.420 nan 0.000 0.275 9 P C 0.192 177.440 177.300 -0.087 0.000 1.266 9 P CA -0.414 62.646 63.100 -0.067 0.000 0.793 9 P CB 0.996 32.654 31.700 -0.071 0.000 1.074 10 S N -2.919 112.726 115.700 -0.092 0.000 2.911 10 S HA 0.259 4.729 4.470 -0.001 0.000 0.261 10 S C 0.054 174.584 174.600 -0.117 0.000 1.021 10 S CA -0.305 57.832 58.200 -0.105 0.000 1.222 10 S CB -0.230 62.928 63.200 -0.071 0.000 1.171 10 S HN 0.341 nan 8.310 nan 0.000 0.669 11 S N 0.796 116.429 115.700 -0.112 0.000 2.538 11 S HA 0.712 5.182 4.470 -0.001 0.000 0.288 11 S C 0.466 175.002 174.600 -0.106 0.000 1.108 11 S CA -0.093 58.051 58.200 -0.094 0.000 0.971 11 S CB 1.407 64.577 63.200 -0.050 0.000 1.041 11 S HN 1.367 nan 8.310 nan 0.000 0.483 12 G N 2.018 110.760 108.800 -0.096 0.000 2.272 12 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.280 12 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.280 12 G C -0.158 174.666 174.900 -0.127 0.000 1.067 12 G CA 0.102 45.161 45.100 -0.067 0.000 0.902 12 G HN 0.530 nan 8.290 nan 0.000 0.500 13 L N -0.512 120.517 121.223 -0.323 0.000 2.454 13 L HA 0.726 5.065 4.340 -0.001 0.000 0.256 13 L C 0.908 177.655 176.870 -0.205 0.000 1.136 13 L CA -0.589 53.992 54.840 -0.432 0.000 0.804 13 L CB 1.365 42.910 42.059 -0.857 0.000 1.181 13 L HN 0.240 nan 8.230 nan 0.000 0.469 14 S N -1.482 114.225 115.700 0.012 0.000 2.704 14 S HA 0.202 4.672 4.470 -0.001 0.000 0.296 14 S C -1.301 173.545 174.600 0.410 0.000 1.138 14 S CA -0.679 57.708 58.200 0.311 0.000 0.875 14 S CB 1.799 65.090 63.200 0.152 0.000 1.151 14 S HN 0.615 nan 8.310 nan 0.000 0.500 15 D N 0.067 120.654 120.400 0.311 0.000 2.346 15 D HA 0.475 5.114 4.640 -0.001 0.000 0.260 15 D C 1.020 177.418 176.300 0.163 0.000 1.252 15 D CA 1.477 55.618 54.000 0.234 0.000 0.895 15 D CB -0.260 40.614 40.800 0.122 0.000 1.097 15 D HN 0.756 nan 8.370 nan 0.000 0.489 16 G N 2.623 111.520 108.800 0.162 0.000 2.278 16 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.210 16 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.210 16 G C 0.636 175.584 174.900 0.080 0.000 1.000 16 G CA -0.031 45.132 45.100 0.104 0.000 0.635 16 G HN 0.618 nan 8.290 nan 0.000 0.495 17 T N 1.775 116.378 114.554 0.081 0.000 2.891 17 T HA 0.357 4.707 4.350 -0.001 0.000 0.296 17 T C 0.623 175.334 174.700 0.017 0.000 1.025 17 T CA 0.595 62.713 62.100 0.030 0.000 1.149 17 T CB 1.581 70.441 68.868 -0.014 0.000 1.007 17 T HN 0.570 nan 8.240 nan 0.000 0.528 18 V N 5.712 125.630 119.914 0.007 0.000 2.383 18 V HA 0.449 4.568 4.120 -0.001 0.000 0.275 18 V C 0.440 176.525 176.094 -0.014 0.000 1.036 18 V CA -0.582 61.720 62.300 0.004 0.000 0.889 18 V CB 0.975 32.802 31.823 0.008 0.000 0.985 18 V HN 0.776 nan 8.190 nan 0.000 0.459 19 V N 2.244 122.146 119.914 -0.019 0.000 2.815 19 V HA 0.655 4.775 4.120 -0.001 0.000 0.314 19 V C -0.336 175.743 176.094 -0.026 0.000 1.064 19 V CA -1.175 61.106 62.300 -0.032 0.000 0.952 19 V CB 1.850 33.642 31.823 -0.052 0.000 1.020 19 V HN 0.812 nan 8.190 nan 0.000 0.439 20 K N 2.513 122.895 120.400 -0.030 0.000 2.262 20 K HA 0.611 4.930 4.320 -0.001 0.000 0.282 20 K C -1.343 175.236 176.600 -0.034 0.000 1.066 20 K CA -0.460 55.811 56.287 -0.027 0.000 0.901 20 K CB 1.437 33.921 32.500 -0.026 0.000 1.089 20 K HN 0.708 nan 8.250 nan 0.000 0.476 21 V N 3.782 123.677 119.914 -0.032 0.000 2.370 21 V HA 0.530 4.650 4.120 -0.001 0.000 0.279 21 V C -0.129 175.938 176.094 -0.044 0.000 1.029 21 V CA -0.670 61.605 62.300 -0.042 0.000 0.870 21 V CB 0.966 32.765 31.823 -0.040 0.000 0.984 21 V HN 0.921 nan 8.190 nan 0.000 0.451 22 A N 3.771 126.559 122.820 -0.054 0.000 2.380 22 A HA 0.997 5.317 4.320 -0.001 0.000 0.315 22 A C 0.026 177.561 177.584 -0.082 0.000 1.101 22 A CA -0.278 51.722 52.037 -0.061 0.000 0.771 22 A CB 2.007 20.977 19.000 -0.051 0.000 1.287 22 A HN 1.082 nan 8.150 nan 0.000 0.436 23 G N -0.653 108.086 108.800 -0.102 0.000 2.701 23 G HA2 0.777 4.737 3.960 -0.001 0.000 0.300 23 G HA3 0.777 4.737 3.960 -0.001 0.000 0.300 23 G C -0.827 173.993 174.900 -0.133 0.000 1.410 23 G CA 0.200 45.215 45.100 -0.142 0.000 1.014 23 G HN 1.661 nan 8.290 nan 0.000 0.509 24 A N 0.089 122.839 122.820 -0.118 0.000 2.498 24 A HA 0.908 5.228 4.320 -0.001 0.000 0.298 24 A C 0.729 178.261 177.584 -0.087 0.000 1.075 24 A CA 0.127 52.109 52.037 -0.090 0.000 0.714 24 A CB 1.477 20.440 19.000 -0.060 0.000 1.299 24 A HN 2.596 nan 8.150 nan 0.000 0.407 25 G N -0.171 108.589 108.800 -0.066 0.000 2.132 25 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.234 25 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.234 25 G C 0.025 174.896 174.900 -0.048 0.000 0.989 25 G CA 0.422 45.495 45.100 -0.044 0.000 0.676 25 G HN 0.852 nan 8.290 nan 0.000 0.522 26 L N -0.515 120.653 121.223 -0.091 0.000 2.454 26 L HA 0.601 4.941 4.340 -0.001 0.000 0.256 26 L C 0.945 177.851 176.870 0.060 0.000 1.136 26 L CA -0.953 53.829 54.840 -0.097 0.000 0.804 26 L CB 0.708 42.538 42.059 -0.382 0.000 1.181 26 L HN 0.187 nan 8.230 nan 0.000 0.469 27 Q N 1.402 121.338 119.800 0.228 0.000 2.307 27 Q HA 0.363 4.703 4.340 -0.001 0.000 0.259 27 Q C -0.373 175.707 176.000 0.133 0.000 0.998 27 Q CA -0.299 55.602 55.803 0.164 0.000 0.923 27 Q CB 1.252 30.083 28.738 0.155 0.000 1.196 27 Q HN 0.596 nan 8.270 nan 0.000 0.416 28 A N 3.776 126.636 122.820 0.066 0.000 2.580 28 A HA 0.367 4.687 4.320 -0.001 0.000 0.244 28 A C 1.354 178.958 177.584 0.034 0.000 1.045 28 A CA 0.789 52.852 52.037 0.042 0.000 0.761 28 A CB -0.842 18.170 19.000 0.020 0.000 0.962 28 A HN 1.510 nan 8.150 nan 0.000 0.512 29 G N 2.271 111.089 108.800 0.030 0.000 2.267 29 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.257 29 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.257 29 G C 0.580 175.472 174.900 -0.012 0.000 0.998 29 G CA 0.687 45.790 45.100 0.004 0.000 0.620 29 G HN 1.216 nan 8.290 nan 0.000 0.529 30 T N 1.614 116.173 114.554 0.008 0.000 2.907 30 T HA 0.615 4.964 4.350 -0.001 0.000 0.298 30 T C 0.625 175.255 174.700 -0.116 0.000 1.017 30 T CA 0.552 62.594 62.100 -0.097 0.000 1.118 30 T CB 1.547 70.321 68.868 -0.158 0.000 0.948 30 T HN 1.283 nan 8.240 nan 0.000 0.531 31 A N 2.692 125.341 122.820 -0.285 0.000 2.304 31 A HA 0.704 5.024 4.320 -0.001 0.000 0.301 31 A C -1.345 175.950 177.584 -0.481 0.000 1.132 31 A CA -0.523 51.352 52.037 -0.270 0.000 0.819 31 A CB 0.330 19.124 19.000 -0.343 0.000 1.094 31 A HN 0.809 nan 8.150 nan 0.000 0.492 32 Y N -0.515 119.656 120.300 -0.214 0.000 2.373 32 Y HA 0.391 4.941 4.550 -0.000 0.000 0.336 32 Y C -0.752 175.093 175.900 -0.091 0.000 0.979 32 Y CA -0.575 57.447 58.100 -0.130 0.000 1.080 32 Y CB 1.167 39.615 38.460 -0.021 0.000 1.190 32 Y HN 0.782 nan 8.280 nan 0.000 0.446 33 W N 2.935 124.328 121.300 0.155 0.000 2.210 33 W HA 0.483 5.142 4.660 -0.001 0.000 0.330 33 W C -0.605 176.100 176.519 0.310 0.000 1.334 33 W CA -0.388 57.045 57.345 0.147 0.000 1.227 33 W CB 0.487 29.945 29.460 -0.004 0.000 1.178 33 W HN 0.132 nan 8.180 nan 0.000 0.560 34 V N 5.582 125.787 119.914 0.485 0.000 2.378 34 V HA 0.462 4.582 4.120 -0.001 0.000 0.288 34 V C -0.629 175.673 176.094 0.347 0.000 1.016 34 V CA -0.958 61.519 62.300 0.295 0.000 0.840 34 V CB -0.088 31.820 31.823 0.142 0.000 0.994 34 V HN 0.450 nan 8.190 nan 0.000 0.431 35 Y N 1.730 122.063 120.300 0.055 0.000 2.656 35 Y HA 0.687 5.237 4.550 -0.000 0.000 0.334 35 Y C -0.597 175.283 175.900 -0.033 0.000 1.179 35 Y CA -1.317 56.782 58.100 -0.002 0.000 1.050 35 Y CB 1.546 39.992 38.460 -0.022 0.000 1.308 35 Y HN 0.532 nan 8.280 nan 0.000 0.456 36 Q N 2.827 122.609 119.800 -0.030 0.000 2.260 36 Q HA 0.750 5.090 4.340 -0.001 0.000 0.238 36 Q C -0.804 175.168 176.000 -0.047 0.000 0.948 36 Q CA -0.700 55.040 55.803 -0.104 0.000 0.895 36 Q CB 1.373 30.038 28.738 -0.121 0.000 1.218 36 Q HN 0.925 nan 8.270 nan 0.000 0.470 37 R N 0.037 120.553 120.500 0.028 0.000 2.774 37 R HA 0.789 5.129 4.340 -0.001 0.000 0.279 37 R C -2.203 174.233 176.300 0.227 0.000 1.022 37 R CA -0.761 55.448 56.100 0.181 0.000 0.855 37 R CB 0.437 30.852 30.300 0.192 0.000 1.279 37 R HN 0.583 nan 8.270 nan 0.000 0.485 38 A N 0.586 123.561 122.820 0.258 0.000 2.486 38 A HA 0.798 5.118 4.320 -0.001 0.000 0.300 38 A C -1.062 176.612 177.584 0.150 0.000 1.048 38 A CA -0.394 51.746 52.037 0.172 0.000 0.696 38 A CB 2.000 21.066 19.000 0.110 0.000 1.278 38 A HN 1.002 nan 8.150 nan 0.000 0.405 39 A N 1.551 124.454 122.820 0.139 0.000 2.350 39 A HA 0.485 4.804 4.320 -0.001 0.000 0.293 39 A C 1.031 178.490 177.584 -0.209 0.000 1.231 39 A CA 0.236 52.245 52.037 -0.047 0.000 0.883 39 A CB -0.466 18.510 19.000 -0.040 0.000 1.133 39 A HN 1.948 nan 8.150 nan 0.000 0.533 40 V N -0.394 119.287 119.914 -0.388 0.000 3.307 40 V HA 0.198 4.318 4.120 -0.001 0.000 0.253 40 V C 0.478 176.413 176.094 -0.265 0.000 1.149 40 V CA 1.069 63.072 62.300 -0.496 0.000 1.112 40 V CB -0.285 30.798 31.823 -1.234 0.000 0.777 40 V HN 0.702 nan 8.190 nan 0.000 0.464 41 D N -0.416 119.832 120.400 -0.252 0.000 2.636 41 D HA 0.303 4.943 4.640 -0.001 0.000 0.275 41 D C -0.770 175.429 176.300 -0.169 0.000 1.130 41 D CA -0.265 53.647 54.000 -0.147 0.000 1.031 41 D CB 2.296 43.029 40.800 -0.112 0.000 1.451 41 D HN 0.110 nan 8.370 nan 0.000 0.505 42 T N 0.568 115.054 114.554 -0.114 0.000 2.771 42 T HA 0.449 4.799 4.350 -0.001 0.000 0.277 42 T C 0.951 175.564 174.700 -0.145 0.000 0.919 42 T CA 0.806 62.841 62.100 -0.108 0.000 1.163 42 T CB -0.170 68.659 68.868 -0.064 0.000 0.876 42 T HN 0.638 nan 8.240 nan 0.000 0.545 43 G N 2.525 111.202 108.800 -0.205 0.000 2.182 43 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.248 43 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.248 43 G C -0.039 174.643 174.900 -0.364 0.000 1.042 43 G CA -0.152 44.803 45.100 -0.242 0.000 0.775 43 G HN 0.779 nan 8.290 nan 0.000 0.501 44 V N 1.314 120.928 119.914 -0.501 0.000 2.638 44 V HA 0.629 4.749 4.120 -0.001 0.000 0.306 44 V C -0.329 175.349 176.094 -0.694 0.000 1.052 44 V CA -1.242 60.742 62.300 -0.527 0.000 0.885 44 V CB 1.962 33.587 31.823 -0.330 0.000 0.999 44 V HN 0.370 nan 8.190 nan 0.000 0.424 45 H N 2.409 121.201 119.070 -0.464 0.000 2.524 45 H HA 0.804 5.360 4.556 -0.000 0.000 0.353 45 H C -0.209 174.942 175.328 -0.295 0.000 1.136 45 H CA -0.457 55.376 56.048 -0.359 0.000 1.193 45 H CB 2.376 31.978 29.762 -0.266 0.000 1.558 45 H HN 0.803 nan 8.280 nan 0.000 0.515 46 A N 2.193 125.003 122.820 -0.017 0.000 2.304 46 A HA 0.566 4.886 4.320 -0.001 0.000 0.314 46 A C -0.094 177.684 177.584 0.325 0.000 1.187 46 A CA -0.569 51.510 52.037 0.070 0.000 0.810 46 A CB 0.698 19.602 19.000 -0.161 0.000 1.183 46 A HN 0.717 nan 8.150 nan 0.000 0.487 47 S N 1.335 117.260 115.700 0.375 0.000 2.751 47 S HA 0.654 5.124 4.470 -0.001 0.000 0.310 47 S C -0.490 174.170 174.600 0.099 0.000 1.128 47 S CA -0.872 57.486 58.200 0.263 0.000 0.931 47 S CB 1.314 64.698 63.200 0.305 0.000 1.177 47 S HN 0.641 nan 8.310 nan 0.000 0.530 48 N N 1.886 120.396 118.700 -0.316 0.000 2.707 48 N HA 0.404 5.144 4.740 -0.001 0.000 0.235 48 N C -1.567 173.889 175.510 -0.090 0.000 1.028 48 N CA -2.409 50.451 53.050 -0.318 0.000 0.906 48 N CB 1.151 39.109 38.487 -0.882 0.000 1.131 48 N HN 0.347 nan 8.380 nan 0.000 0.509 49 P HA -0.108 nan 4.420 nan 0.000 0.221 49 P C 0.931 178.198 177.300 -0.055 0.000 1.150 49 P CA 0.660 63.696 63.100 -0.107 0.000 0.800 49 P CB 0.259 31.819 31.700 -0.233 0.000 0.787 50 A N 0.741 123.562 122.820 0.003 0.000 1.978 50 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 50 A C 1.705 179.303 177.584 0.023 0.000 1.170 50 A CA 1.872 53.925 52.037 0.026 0.000 0.636 50 A CB -0.843 18.204 19.000 0.077 0.000 0.810 50 A HN 0.163 nan 8.150 nan 0.000 0.448 51 D N -0.790 119.619 120.400 0.014 0.000 2.513 51 D HA 0.135 4.774 4.640 -0.001 0.000 0.222 51 D C 0.325 176.649 176.300 0.040 0.000 1.210 51 D CA -0.427 53.589 54.000 0.027 0.000 0.825 51 D CB 0.153 40.970 40.800 0.027 0.000 1.037 51 D HN 0.335 nan 8.370 nan 0.000 0.506 52 L N 1.458 122.702 121.223 0.035 0.000 2.529 52 L HA 0.123 4.462 4.340 -0.001 0.000 0.287 52 L C 0.111 177.057 176.870 0.127 0.000 1.241 52 L CA 1.267 56.157 54.840 0.082 0.000 0.857 52 L CB 1.129 43.186 42.059 -0.004 0.000 1.113 52 L HN -0.041 nan 8.230 nan 0.000 0.504 53 S N 2.515 118.332 115.700 0.195 0.000 2.973 53 S HA 0.854 5.324 4.470 -0.001 0.000 0.317 53 S C -0.749 173.986 174.600 0.224 0.000 1.196 53 S CA 0.207 58.510 58.200 0.172 0.000 0.894 53 S CB 1.371 64.633 63.200 0.104 0.000 1.292 53 S HN 1.215 nan 8.310 nan 0.000 0.614 54 S N -0.545 115.226 115.700 0.118 0.000 2.661 54 S HA 0.825 5.294 4.470 -0.001 0.000 0.268 54 S C -1.699 172.917 174.600 0.026 0.000 1.162 54 S CA -0.388 57.850 58.200 0.064 0.000 0.817 54 S CB 0.976 64.115 63.200 -0.102 0.000 1.141 54 S HN 1.275 nan 8.310 nan 0.000 0.477 55 V N 0.008 119.932 119.914 0.017 0.000 3.178 55 V HA 0.773 4.892 4.120 -0.001 0.000 0.302 55 V C -1.439 174.681 176.094 0.044 0.000 1.262 55 V CA -0.261 62.052 62.300 0.021 0.000 1.030 55 V CB 2.473 34.309 31.823 0.022 0.000 1.074 55 V HN 1.177 nan 8.190 nan 0.000 0.438 56 T N 3.434 118.007 114.554 0.032 0.000 2.906 56 T HA 0.643 4.992 4.350 -0.001 0.000 0.302 56 T C -0.120 174.613 174.700 0.056 0.000 1.002 56 T CA 0.262 62.393 62.100 0.052 0.000 0.988 56 T CB 1.279 70.143 68.868 -0.006 0.000 0.972 56 T HN 1.173 nan 8.240 nan 0.000 0.447 57 A N 3.731 126.618 122.820 0.112 0.000 2.565 57 A HA 0.358 4.678 4.320 -0.001 0.000 0.237 57 A C 0.709 178.310 177.584 0.029 0.000 1.053 57 A CA -0.216 51.850 52.037 0.049 0.000 0.755 57 A CB -0.108 18.944 19.000 0.086 0.000 0.980 57 A HN 0.874 nan 8.150 nan 0.000 0.506 58 D N 1.631 122.034 120.400 0.004 0.000 2.440 58 D HA 0.429 5.069 4.640 -0.001 0.000 0.269 58 D C 1.252 177.554 176.300 0.002 0.000 1.249 58 D CA 0.125 54.125 54.000 0.000 0.000 1.055 58 D CB 0.037 40.832 40.800 -0.008 0.000 1.104 58 D HN 0.466 nan 8.370 nan 0.000 0.561 59 A N -0.507 122.312 122.820 -0.001 0.000 2.032 59 A HA -0.216 4.103 4.320 -0.001 0.000 0.221 59 A C 1.551 179.135 177.584 -0.001 0.000 1.165 59 A CA 1.375 53.412 52.037 -0.001 0.000 0.645 59 A CB -0.744 18.254 19.000 -0.003 0.000 0.807 59 A HN 0.550 nan 8.150 nan 0.000 0.453 60 N N -0.889 117.808 118.700 -0.005 0.000 2.270 60 N HA 0.185 4.925 4.740 -0.001 0.000 0.198 60 N C 0.921 176.424 175.510 -0.012 0.000 1.117 60 N CA 0.868 53.913 53.050 -0.008 0.000 0.845 60 N CB 0.395 38.875 38.487 -0.012 0.000 0.980 60 N HN 0.607 nan 8.380 nan 0.000 0.486 61 G N 0.637 109.432 108.800 -0.008 0.000 2.225 61 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.264 61 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.264 61 G C -0.448 174.423 174.900 -0.049 0.000 1.060 61 G CA 0.291 45.381 45.100 -0.016 0.000 0.833 61 G HN 0.283 nan 8.290 nan 0.000 0.498 62 S N -0.898 114.776 115.700 -0.044 0.000 2.541 62 S HA 0.975 5.445 4.470 -0.001 0.000 0.280 62 S C 0.098 174.667 174.600 -0.052 0.000 1.112 62 S CA 0.128 58.292 58.200 -0.059 0.000 0.925 62 S CB 2.360 65.534 63.200 -0.044 0.000 1.067 62 S HN 1.893 nan 8.310 nan 0.000 0.479 63 A N 1.580 124.361 122.820 -0.065 0.000 2.586 63 A HA 0.955 5.275 4.320 -0.001 0.000 0.290 63 A C -1.036 176.518 177.584 -0.051 0.000 1.086 63 A CA -0.727 51.281 52.037 -0.048 0.000 0.665 63 A CB 1.264 20.240 19.000 -0.041 0.000 1.279 63 A HN 1.444 nan 8.150 nan 0.000 0.423 64 S N -0.787 114.892 115.700 -0.035 0.000 2.567 64 S HA 0.904 5.373 4.470 -0.001 0.000 0.270 64 S C -0.640 173.949 174.600 -0.019 0.000 1.152 64 S CA 0.106 58.287 58.200 -0.032 0.000 0.835 64 S CB 1.502 64.683 63.200 -0.031 0.000 1.115 64 S HN 2.230 nan 8.310 nan 0.000 0.459 65 T N 0.235 114.780 114.554 -0.015 0.000 2.677 65 T HA 0.666 5.015 4.350 -0.001 0.000 0.305 65 T C -0.997 173.701 174.700 -0.004 0.000 1.569 65 T CA 0.036 62.133 62.100 -0.006 0.000 0.984 65 T CB 0.965 69.835 68.868 0.004 0.000 1.629 65 T HN 1.593 nan 8.240 nan 0.000 0.494 66 S N 1.060 116.762 115.700 0.002 0.000 2.672 66 S HA 0.871 5.341 4.470 -0.001 0.000 0.276 66 S C -0.862 173.745 174.600 0.011 0.000 1.207 66 S CA -0.708 57.494 58.200 0.003 0.000 1.002 66 S CB 1.416 64.620 63.200 0.006 0.000 0.998 66 S HN 0.871 nan 8.310 nan 0.000 0.542 67 L N 0.562 121.791 121.223 0.010 0.000 2.565 67 L HA 0.472 4.811 4.340 -0.001 0.000 0.261 67 L C -0.983 175.899 176.870 0.020 0.000 0.932 67 L CA -0.041 54.809 54.840 0.018 0.000 0.878 67 L CB 2.036 44.101 42.059 0.009 0.000 1.333 67 L HN 0.873 nan 8.230 nan 0.000 0.409 68 T N 4.345 118.919 114.554 0.033 0.000 2.733 68 T HA 0.562 4.911 4.350 -0.001 0.000 0.294 68 T C -0.012 174.727 174.700 0.064 0.000 0.956 68 T CA -0.252 61.875 62.100 0.046 0.000 0.987 68 T CB 0.678 69.577 68.868 0.051 0.000 0.920 68 T HN 0.565 nan 8.240 nan 0.000 0.470 69 V N 2.537 122.504 119.914 0.088 0.000 2.785 69 V HA 0.738 4.857 4.120 -0.001 0.000 0.300 69 V C -0.057 176.188 176.094 0.251 0.000 1.062 69 V CA -1.030 61.365 62.300 0.159 0.000 1.029 69 V CB 1.100 33.017 31.823 0.158 0.000 1.024 69 V HN 0.596 nan 8.190 nan 0.000 0.477 70 R N 1.854 122.546 120.500 0.320 0.000 2.740 70 R HA 0.493 4.832 4.340 -0.001 0.000 0.282 70 R C 0.806 177.244 176.300 0.230 0.000 0.969 70 R CA -0.787 55.489 56.100 0.293 0.000 0.918 70 R CB 1.927 32.395 30.300 0.281 0.000 1.175 70 R HN 0.917 nan 8.270 nan 0.000 0.464 71 R N 0.420 120.901 120.500 -0.032 0.000 2.075 71 R HA 0.067 4.407 4.340 -0.001 0.000 0.232 71 R C -0.145 175.990 176.300 -0.276 0.000 1.126 71 R CA 1.261 57.042 56.100 -0.531 0.000 0.963 71 R CB 0.293 30.360 30.300 -0.387 0.000 0.858 71 R HN 0.433 nan 8.270 nan 0.000 0.435 72 S N -0.831 114.822 115.700 -0.078 0.000 2.548 72 S HA 0.590 5.059 4.470 -0.001 0.000 0.286 72 S C -1.375 173.272 174.600 0.079 0.000 1.098 72 S CA -0.705 57.430 58.200 -0.109 0.000 0.930 72 S CB 1.752 64.882 63.200 -0.117 0.000 1.070 72 S HN 0.304 nan 8.310 nan 0.000 0.480 73 F N -0.904 119.060 119.950 0.024 0.000 2.744 73 F HA 0.534 5.061 4.527 -0.001 0.000 0.311 73 F C -1.051 174.781 175.800 0.052 0.000 1.144 73 F CA -1.071 56.963 58.000 0.056 0.000 0.938 73 F CB 0.712 39.767 39.000 0.091 0.000 1.292 73 F HN 0.398 nan 8.300 nan 0.000 0.444 74 E N 1.414 121.806 120.200 0.319 0.000 2.217 74 E HA 0.426 4.776 4.350 -0.001 0.000 0.279 74 E C 0.157 176.894 176.600 0.228 0.000 1.068 74 E CA -0.285 56.178 56.400 0.105 0.000 0.882 74 E CB 1.199 30.891 29.700 -0.014 0.000 1.039 74 E HN 0.931 nan 8.360 nan 0.000 0.418 75 G N 2.909 111.802 108.800 0.155 0.000 2.415 75 G HA2 0.361 4.321 3.960 -0.001 0.000 0.269 75 G HA3 0.361 4.321 3.960 -0.001 0.000 0.269 75 G C -0.869 174.020 174.900 -0.019 0.000 1.209 75 G CA -0.285 45.007 45.100 0.321 0.000 0.835 75 G HN 0.340 nan 8.290 nan 0.000 0.534 76 F N 0.505 120.619 119.950 0.273 0.000 2.547 76 F HA 0.412 4.939 4.527 -0.001 0.000 0.316 76 F C 0.459 176.370 175.800 0.185 0.000 1.121 76 F CA -0.727 57.390 58.000 0.195 0.000 0.911 76 F CB 1.900 40.969 39.000 0.115 0.000 1.179 76 F HN 0.185 nan 8.300 nan 0.000 0.443 77 L N 2.923 124.346 121.223 0.334 0.000 2.475 77 L HA 0.253 4.593 4.340 -0.001 0.000 0.253 77 L C 1.266 178.350 176.870 0.356 0.000 1.198 77 L CA -0.275 54.702 54.840 0.228 0.000 0.814 77 L CB 0.559 42.699 42.059 0.134 0.000 1.134 77 L HN 0.729 nan 8.230 nan 0.000 0.478 78 F N 0.289 120.255 119.950 0.028 0.000 2.408 78 F HA -0.174 4.352 4.527 -0.001 0.000 0.300 78 F C 1.661 177.447 175.800 -0.024 0.000 1.090 78 F CA 0.165 58.148 58.000 -0.028 0.000 1.427 78 F CB -0.034 38.954 39.000 -0.021 0.000 1.070 78 F HN 0.679 nan 8.300 nan 0.000 0.549 79 D N -0.953 119.567 120.400 0.199 0.000 2.340 79 D HA 0.148 4.788 4.640 -0.001 0.000 0.217 79 D C 1.555 177.913 176.300 0.097 0.000 1.081 79 D CA 0.737 54.806 54.000 0.115 0.000 0.842 79 D CB 0.146 41.005 40.800 0.097 0.000 0.934 79 D HN 0.255 nan 8.370 nan 0.000 0.511 80 G N -0.372 108.506 108.800 0.129 0.000 2.175 80 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.244 80 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.244 80 G C 0.381 175.422 174.900 0.234 0.000 0.982 80 G CA 0.190 45.371 45.100 0.135 0.000 0.641 80 G HN 0.423 nan 8.290 nan 0.000 0.527 81 T N 1.320 116.003 114.554 0.215 0.000 2.853 81 T HA 0.349 4.699 4.350 -0.001 0.000 0.298 81 T C 0.717 175.570 174.700 0.255 0.000 0.978 81 T CA 0.025 62.246 62.100 0.202 0.000 1.152 81 T CB 1.038 70.003 68.868 0.161 0.000 0.914 81 T HN 0.424 nan 8.240 nan 0.000 0.539 82 R N 2.367 122.976 120.500 0.180 0.000 2.288 82 R HA 0.083 4.423 4.340 -0.001 0.000 0.330 82 R C 0.318 176.608 176.300 -0.017 0.000 1.069 82 R CA -0.321 55.757 56.100 -0.037 0.000 0.941 82 R CB 0.163 30.415 30.300 -0.080 0.000 0.998 82 R HN 0.807 nan 8.270 nan 0.000 0.452 83 W N 4.814 126.003 121.300 -0.184 0.000 2.494 83 W HA 0.166 4.826 4.660 -0.001 0.000 0.286 83 W C 0.632 177.063 176.519 -0.147 0.000 1.218 83 W CA 1.800 59.075 57.345 -0.117 0.000 1.313 83 W CB 0.425 29.843 29.460 -0.070 0.000 1.105 83 W HN 0.800 nan 8.180 nan 0.000 0.561 84 G N -1.127 107.622 108.800 -0.085 0.000 2.371 84 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.663 84 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.663 84 G C -0.637 174.229 174.900 -0.057 0.000 1.311 84 G CA -0.646 44.336 45.100 -0.198 0.000 0.985 84 G HN -0.065 nan 8.290 nan 0.000 0.566 85 T N 0.010 114.494 114.554 -0.117 0.000 2.908 85 T HA 0.395 4.744 4.350 -0.001 0.000 0.301 85 T C 0.405 175.043 174.700 -0.104 0.000 1.019 85 T CA 0.373 62.401 62.100 -0.120 0.000 1.152 85 T CB 0.977 69.772 68.868 -0.122 0.000 0.966 85 T HN 1.065 nan 8.240 nan 0.000 0.540 86 V N 4.577 124.283 119.914 -0.346 0.000 2.376 86 V HA 0.244 4.364 4.120 -0.001 0.000 0.287 86 V C -0.013 175.786 176.094 -0.491 0.000 1.015 86 V CA -0.879 61.172 62.300 -0.416 0.000 0.834 86 V CB 1.644 33.026 31.823 -0.735 0.000 1.001 86 V HN 0.827 nan 8.190 nan 0.000 0.428 87 D N 3.414 123.666 120.400 -0.247 0.000 2.313 87 D HA 0.174 4.814 4.640 -0.001 0.000 0.239 87 D C 0.805 176.997 176.300 -0.181 0.000 1.142 87 D CA -0.262 53.608 54.000 -0.216 0.000 0.847 87 D CB 1.840 42.556 40.800 -0.140 0.000 1.082 87 D HN 0.574 nan 8.370 nan 0.000 0.480 88 c N 2.514 120.980 118.600 -0.225 0.000 2.472 88 c HA -0.043 4.526 4.570 -0.001 0.000 0.278 88 c C 2.375 176.410 174.090 -0.091 0.000 1.447 88 c CA 0.289 56.542 56.329 -0.128 0.000 1.773 88 c CB -0.949 41.481 42.510 -0.134 0.000 1.793 88 c HN 0.682 nan 8.230 nan 0.000 0.544 89 T N 0.872 115.339 114.554 -0.146 0.000 2.881 89 T HA -0.135 4.214 4.350 -0.001 0.000 0.270 89 T C 1.871 176.563 174.700 -0.012 0.000 1.068 89 T CA 2.205 64.267 62.100 -0.065 0.000 1.131 89 T CB -0.180 68.641 68.868 -0.078 0.000 0.871 89 T HN 0.856 nan 8.240 nan 0.000 0.479 90 T N -1.415 113.127 114.554 -0.020 0.000 3.075 90 T HA 0.561 4.911 4.350 -0.001 0.000 0.251 90 T C 0.988 175.695 174.700 0.012 0.000 0.979 90 T CA 0.188 62.288 62.100 0.000 0.000 1.033 90 T CB -0.153 68.711 68.868 -0.006 0.000 1.104 90 T HN 0.259 nan 8.240 nan 0.000 0.473 91 A N 1.488 124.310 122.820 0.003 0.000 2.386 91 A HA 0.754 5.074 4.320 -0.001 0.000 0.248 91 A C 0.754 178.361 177.584 0.037 0.000 1.082 91 A CA -0.122 51.922 52.037 0.012 0.000 0.789 91 A CB -0.222 18.773 19.000 -0.009 0.000 1.025 91 A HN 0.945 nan 8.150 nan 0.000 0.490 92 A N 1.580 124.424 122.820 0.039 0.000 2.915 92 A HA 0.426 4.745 4.320 -0.001 0.000 0.292 92 A C 0.187 177.822 177.584 0.085 0.000 1.632 92 A CA -0.242 51.831 52.037 0.059 0.000 1.337 92 A CB -1.323 17.704 19.000 0.044 0.000 1.111 92 A HN 0.763 nan 8.150 nan 0.000 0.569 93 c N 2.486 121.159 118.600 0.121 0.000 2.585 93 c HA 0.526 5.096 4.570 -0.001 0.000 0.406 93 c C 0.671 174.830 174.090 0.116 0.000 1.312 93 c CA -0.316 56.111 56.329 0.164 0.000 1.924 93 c CB -0.429 42.239 42.510 0.264 0.000 2.578 93 c HN 0.891 nan 8.230 nan 0.000 0.580 94 Q N 1.806 121.646 119.800 0.067 0.000 2.544 94 Q HA 0.809 5.149 4.340 -0.001 0.000 0.291 94 Q C -1.777 174.173 176.000 -0.083 0.000 1.068 94 Q CA -0.805 54.993 55.803 -0.008 0.000 0.785 94 Q CB 1.440 30.160 28.738 -0.031 0.000 1.481 94 Q HN 0.391 nan 8.270 nan 0.000 0.430 95 V N 0.677 120.512 119.914 -0.132 0.000 2.472 95 V HA 0.704 4.823 4.120 -0.001 0.000 0.290 95 V C 0.213 176.096 176.094 -0.351 0.000 1.037 95 V CA -0.078 62.085 62.300 -0.228 0.000 0.908 95 V CB 1.439 33.171 31.823 -0.151 0.000 0.985 95 V HN 0.847 nan 8.190 nan 0.000 0.454 96 G N 3.277 111.657 108.800 -0.699 0.000 2.432 96 G HA2 0.655 4.615 3.960 -0.001 0.000 0.331 96 G HA3 0.655 4.615 3.960 -0.001 0.000 0.331 96 G C -1.597 173.039 174.900 -0.440 0.000 1.170 96 G CA -0.500 44.156 45.100 -0.740 0.000 0.943 96 G HN 0.538 nan 8.290 nan 0.000 0.483 97 L N 1.464 122.646 121.223 -0.068 0.000 2.485 97 L HA 0.630 4.970 4.340 -0.001 0.000 0.260 97 L C -0.459 176.594 176.870 0.304 0.000 0.998 97 L CA -0.466 54.448 54.840 0.123 0.000 0.883 97 L CB 1.349 43.403 42.059 -0.008 0.000 1.196 97 L HN 0.433 nan 8.230 nan 0.000 0.443 98 S N 1.753 117.740 115.700 0.479 0.000 2.541 98 S HA 0.684 5.154 4.470 -0.001 0.000 0.280 98 S C -1.111 173.666 174.600 0.296 0.000 1.112 98 S CA -0.924 57.534 58.200 0.430 0.000 0.925 98 S CB 1.857 65.292 63.200 0.391 0.000 1.067 98 S HN 0.659 nan 8.310 nan 0.000 0.479 99 D N 0.896 121.326 120.400 0.050 0.000 2.466 99 D HA 0.585 5.224 4.640 -0.001 0.000 0.262 99 D C 1.184 177.460 176.300 -0.039 0.000 1.177 99 D CA -0.665 53.176 54.000 -0.265 0.000 1.035 99 D CB 0.225 40.673 40.800 -0.586 0.000 1.105 99 D HN 0.432 nan 8.370 nan 0.000 0.551 100 A N -0.394 122.374 122.820 -0.088 0.000 2.131 100 A HA 0.077 4.397 4.320 -0.001 0.000 0.220 100 A C 1.895 179.497 177.584 0.030 0.000 1.158 100 A CA 1.790 53.850 52.037 0.038 0.000 0.665 100 A CB -1.067 17.928 19.000 -0.008 0.000 0.795 100 A HN 0.674 nan 8.150 nan 0.000 0.460 101 A N -2.251 120.571 122.820 0.003 0.000 2.348 101 A HA 0.463 4.783 4.320 -0.001 0.000 0.224 101 A C 1.599 179.220 177.584 0.061 0.000 1.227 101 A CA 0.986 53.038 52.037 0.024 0.000 0.885 101 A CB -0.591 18.413 19.000 0.006 0.000 0.933 101 A HN 1.813 nan 8.150 nan 0.000 0.506 102 G N -0.173 108.679 108.800 0.086 0.000 2.132 102 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.234 102 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.234 102 G C -0.191 174.797 174.900 0.148 0.000 0.989 102 G CA 0.122 45.307 45.100 0.142 0.000 0.676 102 G HN 0.495 nan 8.290 nan 0.000 0.522 103 N N 0.589 119.363 118.700 0.122 0.000 2.482 103 N HA 0.723 5.462 4.740 -0.001 0.000 0.279 103 N C 0.569 176.219 175.510 0.233 0.000 1.182 103 N CA 0.820 53.956 53.050 0.144 0.000 0.969 103 N CB 1.722 40.273 38.487 0.108 0.000 1.201 103 N HN 1.414 nan 8.380 nan 0.000 0.523 104 G N -0.100 108.835 108.800 0.225 0.000 2.351 104 G HA2 0.023 3.982 3.960 -0.001 0.000 0.353 104 G HA3 0.023 3.982 3.960 -0.001 0.000 0.353 104 G C -3.086 171.880 174.900 0.110 0.000 1.358 104 G CA -0.941 44.301 45.100 0.238 0.000 0.995 104 G HN 0.414 nan 8.290 nan 0.000 0.611 105 P HA 0.196 nan 4.420 nan 0.000 0.273 105 P C -0.194 177.123 177.300 0.029 0.000 1.258 105 P CA 0.033 63.138 63.100 0.009 0.000 0.802 105 P CB 0.726 32.401 31.700 -0.041 0.000 1.040 106 E N -0.720 119.490 120.200 0.015 0.000 2.319 106 E HA 0.363 4.713 4.350 -0.001 0.000 0.268 106 E C 0.476 177.072 176.600 -0.008 0.000 1.050 106 E CA -0.862 55.551 56.400 0.022 0.000 0.878 106 E CB 0.571 30.285 29.700 0.023 0.000 1.066 106 E HN 0.550 nan 8.360 nan 0.000 0.406 107 G N 1.069 109.860 108.800 -0.016 0.000 2.647 107 G HA2 0.160 4.119 3.960 -0.001 0.000 0.234 107 G HA3 0.160 4.119 3.960 -0.001 0.000 0.234 107 G C -0.617 174.253 174.900 -0.049 0.000 1.252 107 G CA -0.420 44.641 45.100 -0.065 0.000 0.846 107 G HN 0.330 nan 8.290 nan 0.000 0.589 108 V N 1.762 121.635 119.914 -0.069 0.000 2.376 108 V HA 0.555 4.675 4.120 -0.001 0.000 0.287 108 V C 0.786 176.856 176.094 -0.039 0.000 1.015 108 V CA -0.596 61.674 62.300 -0.049 0.000 0.834 108 V CB 0.882 32.670 31.823 -0.059 0.000 1.001 108 V HN 1.141 nan 8.190 nan 0.000 0.428 109 A N 6.739 129.549 122.820 -0.017 0.000 2.483 109 A HA 0.716 5.036 4.320 -0.001 0.000 0.238 109 A C -0.095 177.487 177.584 -0.004 0.000 1.070 109 A CA 0.098 52.137 52.037 0.002 0.000 0.770 109 A CB 0.121 19.130 19.000 0.014 0.000 1.008 109 A HN 0.998 nan 8.150 nan 0.000 0.497 110 I N -1.607 118.975 120.570 0.019 0.000 3.239 110 I HA 0.892 5.061 4.170 -0.001 0.000 0.314 110 I C -0.347 175.793 176.117 0.040 0.000 1.126 110 I CA -0.797 60.498 61.300 -0.009 0.000 0.973 110 I CB 2.489 40.468 38.000 -0.035 0.000 1.252 110 I HN 0.676 nan 8.210 nan 0.000 0.463 111 S N 0.775 116.451 115.700 -0.039 0.000 2.547 111 S HA 0.730 5.200 4.470 -0.001 0.000 0.270 111 S C -1.231 173.337 174.600 -0.052 0.000 1.150 111 S CA -0.718 57.533 58.200 0.085 0.000 0.850 111 S CB 1.423 64.663 63.200 0.067 0.000 1.118 111 S HN 0.550 nan 8.310 nan 0.000 0.461 112 F N 0.000 119.964 119.950 0.024 0.000 2.286 112 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 112 F CA 0.000 58.014 58.000 0.023 0.000 1.383 112 F CB 0.000 39.018 39.000 0.030 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574