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 2nuh_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDVYLIFSTC PDLPSAEIIS RVLVQERLAA CVTQLPGAVS TYRWQGKIET DATA SEQUENCE TQEIQLLIKT NAVHVNAAIT RLCALHPYRL PEAIAVQVSV GLPEYLTWIN DATA SEQUENCE TEID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.592 174.600 -0.014 0.000 1.055 3 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 3 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 4 D N 0.604 121.031 120.400 0.044 0.000 2.325 4 D HA 0.139 4.773 4.640 -0.010 0.000 0.225 4 D C 0.296 176.713 176.300 0.195 0.000 1.096 4 D CA -0.023 54.061 54.000 0.139 0.000 0.844 4 D CB 0.036 40.909 40.800 0.121 0.000 0.925 4 D HN 0.333 nan 8.370 nan 0.000 0.513 5 V N 1.067 121.021 119.914 0.068 0.000 2.583 5 V HA 0.192 4.306 4.120 -0.010 0.000 0.287 5 V C -0.590 175.497 176.094 -0.012 0.000 1.051 5 V CA -0.242 62.110 62.300 0.088 0.000 1.010 5 V CB 0.545 32.397 31.823 0.048 0.000 0.988 5 V HN 0.070 nan 8.190 nan 0.000 0.478 6 Y N 3.661 123.984 120.300 0.037 0.000 2.462 6 Y HA 0.605 5.149 4.550 -0.010 0.000 0.346 6 Y C -0.311 175.610 175.900 0.035 0.000 0.976 6 Y CA -0.902 57.226 58.100 0.047 0.000 1.044 6 Y CB 2.035 40.522 38.460 0.045 0.000 1.230 6 Y HN 0.464 nan 8.280 nan 0.000 0.455 7 L N 4.896 126.211 121.223 0.153 0.000 2.287 7 L HA 0.583 4.917 4.340 -0.010 0.000 0.287 7 L C -1.146 175.768 176.870 0.073 0.000 1.022 7 L CA -0.487 54.378 54.840 0.041 0.000 0.814 7 L CB 0.408 42.455 42.059 -0.020 0.000 1.217 7 L HN 0.473 nan 8.230 nan 0.000 0.420 8 I N 5.427 125.994 120.570 -0.004 0.000 2.336 8 I HA 0.314 4.478 4.170 -0.010 0.000 0.292 8 I C -0.740 175.338 176.117 -0.065 0.000 0.991 8 I CA -0.353 60.988 61.300 0.068 0.000 1.227 8 I CB 1.004 39.044 38.000 0.066 0.000 1.366 8 I HN 0.435 nan 8.210 nan 0.000 0.466 9 F N 4.401 124.383 119.950 0.054 0.000 2.408 9 F HA 0.507 5.028 4.527 -0.010 0.000 0.344 9 F C 0.655 176.478 175.800 0.039 0.000 1.112 9 F CA -0.030 57.997 58.000 0.045 0.000 1.096 9 F CB 1.645 40.669 39.000 0.040 0.000 1.129 9 F HN 0.386 nan 8.300 nan 0.000 0.486 10 S N 1.042 116.852 115.700 0.183 0.000 2.638 10 S HA 0.795 5.259 4.470 -0.010 0.000 0.274 10 S C -0.815 173.873 174.600 0.147 0.000 1.157 10 S CA -0.549 57.737 58.200 0.143 0.000 0.826 10 S CB 1.688 64.957 63.200 0.114 0.000 1.139 10 S HN 0.726 nan 8.310 nan 0.000 0.474 11 T N -0.663 113.989 114.554 0.163 0.000 2.906 11 T HA 0.823 5.168 4.350 -0.010 0.000 0.295 11 T C -0.596 174.198 174.700 0.158 0.000 1.075 11 T CA -0.642 61.551 62.100 0.156 0.000 1.005 11 T CB 0.536 69.508 68.868 0.174 0.000 1.136 11 T HN 0.780 nan 8.240 nan 0.000 0.498 12 C N 1.924 121.231 119.300 0.011 0.000 3.080 12 C HA 0.677 5.131 4.460 -0.010 0.000 0.307 12 C C -1.633 173.283 174.990 -0.123 0.000 1.311 12 C CA -1.514 57.356 59.018 -0.247 0.000 1.533 12 C CB 2.067 29.570 27.740 -0.395 0.000 1.970 12 C HN 0.699 nan 8.230 nan 0.000 0.467 13 P HA 0.031 nan 4.420 nan 0.000 0.225 13 P C -0.203 177.100 177.300 0.005 0.000 1.156 13 P CA 1.623 64.748 63.100 0.041 0.000 0.787 13 P CB 0.097 31.855 31.700 0.097 0.000 0.802 14 D N -2.755 117.611 120.400 -0.057 0.000 2.768 14 D HA 0.087 4.721 4.640 -0.010 0.000 0.327 14 D C 0.949 177.217 176.300 -0.053 0.000 1.302 14 D CA -0.835 53.144 54.000 -0.035 0.000 0.897 14 D CB 0.009 40.795 40.800 -0.023 0.000 1.420 14 D HN -0.213 nan 8.370 nan 0.000 0.494 15 L N -0.693 120.509 121.223 -0.035 0.000 2.056 15 L HA 0.049 4.383 4.340 -0.010 0.000 0.207 15 L C -0.830 176.010 176.870 -0.050 0.000 1.078 15 L CA 1.264 56.082 54.840 -0.036 0.000 0.749 15 L CB -1.389 40.657 42.059 -0.021 0.000 0.901 15 L HN 0.326 nan 8.230 nan 0.000 0.433 16 P HA -0.150 nan 4.420 nan 0.000 0.216 16 P C 1.847 179.096 177.300 -0.086 0.000 1.153 16 P CA 1.804 64.870 63.100 -0.056 0.000 0.848 16 P CB -0.056 31.616 31.700 -0.047 0.000 0.787 17 S N -0.284 115.343 115.700 -0.122 0.000 2.382 17 S HA -0.139 4.325 4.470 -0.010 0.000 0.228 17 S C 2.133 176.624 174.600 -0.181 0.000 1.027 17 S CA 1.247 59.332 58.200 -0.191 0.000 0.991 17 S CB -1.539 61.477 63.200 -0.307 0.000 0.823 17 S HN 0.119 nan 8.310 nan 0.000 0.469 18 A N 2.017 124.754 122.820 -0.137 0.000 1.930 18 A HA -0.068 4.246 4.320 -0.010 0.000 0.217 18 A C 2.188 179.729 177.584 -0.072 0.000 1.175 18 A CA 1.410 53.387 52.037 -0.099 0.000 0.627 18 A CB -0.611 18.349 19.000 -0.065 0.000 0.815 18 A HN 0.665 nan 8.150 nan 0.000 0.443 19 E N -0.308 119.854 120.200 -0.062 0.000 2.072 19 E HA -0.114 4.230 4.350 -0.010 0.000 0.191 19 E C 1.889 178.460 176.600 -0.048 0.000 0.985 19 E CA 1.104 57.478 56.400 -0.044 0.000 0.801 19 E CB -0.289 29.390 29.700 -0.036 0.000 0.750 19 E HN 0.688 nan 8.360 nan 0.000 0.452 20 I N 1.056 121.588 120.570 -0.062 0.000 2.179 20 I HA -0.291 3.873 4.170 -0.010 0.000 0.242 20 I C 2.394 178.477 176.117 -0.058 0.000 1.088 20 I CA 1.185 62.449 61.300 -0.059 0.000 1.357 20 I CB -0.208 37.749 38.000 -0.072 0.000 1.051 20 I HN 0.079 nan 8.210 nan 0.000 0.409 21 I N -0.078 120.446 120.570 -0.077 0.000 2.179 21 I HA -0.276 3.888 4.170 -0.010 0.000 0.242 21 I C 2.635 178.728 176.117 -0.040 0.000 1.088 21 I CA 1.272 62.536 61.300 -0.061 0.000 1.357 21 I CB -0.280 37.673 38.000 -0.078 0.000 1.051 21 I HN 0.141 nan 8.210 nan 0.000 0.409 22 S N 0.407 116.084 115.700 -0.039 0.000 2.359 22 S HA -0.176 4.288 4.470 -0.010 0.000 0.224 22 S C 2.073 176.661 174.600 -0.021 0.000 1.035 22 S CA 1.315 59.501 58.200 -0.025 0.000 1.018 22 S CB -0.290 62.898 63.200 -0.020 0.000 0.876 22 S HN 0.358 nan 8.310 nan 0.000 0.448 23 R N 0.323 120.809 120.500 -0.023 0.000 2.075 23 R HA -0.017 4.317 4.340 -0.010 0.000 0.232 23 R C 2.274 178.560 176.300 -0.023 0.000 1.126 23 R CA 1.221 57.310 56.100 -0.019 0.000 0.963 23 R CB -0.628 29.661 30.300 -0.019 0.000 0.858 23 R HN 0.246 nan 8.270 nan 0.000 0.435 24 V N 1.588 121.486 119.914 -0.026 0.000 2.358 24 V HA -0.203 3.911 4.120 -0.010 0.000 0.246 24 V C 2.327 178.404 176.094 -0.028 0.000 1.047 24 V CA 1.546 63.831 62.300 -0.025 0.000 1.035 24 V CB -0.389 31.419 31.823 -0.024 0.000 0.658 24 V HN 0.286 nan 8.190 nan 0.000 0.452 25 L N -0.488 120.718 121.223 -0.029 0.000 2.083 25 L HA -0.152 4.182 4.340 -0.010 0.000 0.209 25 L C 2.424 179.261 176.870 -0.055 0.000 1.083 25 L CA 1.143 55.962 54.840 -0.035 0.000 0.752 25 L CB -0.578 41.463 42.059 -0.030 0.000 0.899 25 L HN 0.223 nan 8.230 nan 0.000 0.433 26 V N -0.742 119.144 119.914 -0.048 0.000 2.379 26 V HA -0.253 3.861 4.120 -0.010 0.000 0.245 26 V C 2.377 178.435 176.094 -0.061 0.000 1.044 26 V CA 1.456 63.720 62.300 -0.060 0.000 1.036 26 V CB -0.430 31.376 31.823 -0.028 0.000 0.664 26 V HN 0.446 nan 8.190 nan 0.000 0.453 27 Q N -0.070 119.705 119.800 -0.041 0.000 2.084 27 Q HA -0.211 4.123 4.340 -0.010 0.000 0.202 27 Q C 1.913 177.888 176.000 -0.042 0.000 0.978 27 Q CA 1.671 57.452 55.803 -0.035 0.000 0.844 27 Q CB -0.098 28.625 28.738 -0.025 0.000 0.898 27 Q HN 0.681 nan 8.270 nan 0.000 0.426 28 E N 0.138 120.313 120.200 -0.042 0.000 2.476 28 E HA 0.038 4.382 4.350 -0.010 0.000 0.191 28 E C -0.477 176.091 176.600 -0.054 0.000 1.064 28 E CA -0.191 56.188 56.400 -0.036 0.000 0.866 28 E CB 0.180 29.867 29.700 -0.021 0.000 0.952 28 E HN 0.176 nan 8.360 nan 0.000 0.492 29 R N 0.042 120.484 120.500 -0.096 0.000 3.422 29 R HA -0.204 4.130 4.340 -0.010 0.000 0.267 29 R C 0.599 176.753 176.300 -0.243 0.000 1.074 29 R CA 0.216 56.211 56.100 -0.174 0.000 0.718 29 R CB -2.088 28.122 30.300 -0.151 0.000 1.157 29 R HN 0.293 nan 8.270 nan 0.000 0.440 30 L N -1.232 119.894 121.223 -0.160 0.000 2.513 30 L HA 0.323 4.657 4.340 -0.010 0.000 0.222 30 L C 0.961 177.728 176.870 -0.171 0.000 1.096 30 L CA 0.597 55.366 54.840 -0.119 0.000 0.857 30 L CB 0.415 42.467 42.059 -0.012 0.000 1.026 30 L HN 0.341 nan 8.230 nan 0.000 0.469 31 A N -0.972 121.738 122.820 -0.182 0.000 2.549 31 A HA 0.723 5.037 4.320 -0.010 0.000 0.297 31 A C 0.328 177.786 177.584 -0.211 0.000 1.061 31 A CA 0.080 52.021 52.037 -0.161 0.000 0.690 31 A CB 1.384 20.337 19.000 -0.078 0.000 1.287 31 A HN 0.000 nan 8.150 nan 0.000 0.402 32 A N 0.013 122.678 122.820 -0.257 0.000 2.016 32 A HA 0.392 4.706 4.320 -0.010 0.000 0.217 32 A C 0.992 178.501 177.584 -0.125 0.000 1.162 32 A CA 1.538 53.335 52.037 -0.400 0.000 0.662 32 A CB -0.902 17.654 19.000 -0.739 0.000 0.812 32 A HN 2.236 nan 8.150 nan 0.000 0.450 33 C N -3.784 115.523 119.300 0.013 0.000 3.284 33 C HA 0.690 5.144 4.460 -0.010 0.000 0.338 33 C C -1.104 173.924 174.990 0.064 0.000 1.237 33 C CA -1.057 58.036 59.018 0.126 0.000 1.276 33 C CB 0.952 28.884 27.740 0.319 0.000 1.601 33 C HN 0.188 nan 8.230 nan 0.000 0.494 34 V N 1.658 121.602 119.914 0.049 0.000 2.577 34 V HA 0.672 4.786 4.120 -0.010 0.000 0.303 34 V C -0.025 176.078 176.094 0.015 0.000 1.042 34 V CA 0.030 62.339 62.300 0.015 0.000 0.872 34 V CB 2.140 33.961 31.823 -0.004 0.000 0.998 34 V HN 1.050 nan 8.190 nan 0.000 0.423 35 T N 4.861 119.414 114.554 -0.002 0.000 2.794 35 T HA 0.516 4.860 4.350 -0.010 0.000 0.280 35 T C -0.464 174.228 174.700 -0.014 0.000 0.987 35 T CA -0.454 61.643 62.100 -0.005 0.000 0.993 35 T CB 1.294 70.156 68.868 -0.009 0.000 0.939 35 T HN 0.682 nan 8.240 nan 0.000 0.449 36 Q N 2.212 122.008 119.800 -0.006 0.000 2.282 36 Q HA 0.598 4.932 4.340 -0.010 0.000 0.260 36 Q C -0.910 175.092 176.000 0.004 0.000 0.964 36 Q CA -0.669 55.132 55.803 -0.004 0.000 0.880 36 Q CB 1.861 30.595 28.738 -0.007 0.000 1.286 36 Q HN 0.517 nan 8.270 nan 0.000 0.445 37 L N 4.002 125.234 121.223 0.014 0.000 2.318 37 L HA 0.515 4.849 4.340 -0.010 0.000 0.277 37 L C -2.426 174.459 176.870 0.025 0.000 1.008 37 L CA -2.134 52.719 54.840 0.022 0.000 0.846 37 L CB 1.058 43.138 42.059 0.034 0.000 1.220 37 L HN 0.349 nan 8.230 nan 0.000 0.423 38 P HA 0.332 nan 4.420 nan 0.000 0.278 38 P C 0.775 178.091 177.300 0.026 0.000 1.266 38 P CA -0.079 63.033 63.100 0.020 0.000 0.807 38 P CB 1.100 32.807 31.700 0.012 0.000 1.094 39 G N -1.365 107.452 108.800 0.028 0.000 2.143 39 G HA2 -0.114 3.840 3.960 -0.010 0.000 0.249 39 G HA3 -0.114 3.840 3.960 -0.010 0.000 0.249 39 G C 0.414 175.337 174.900 0.039 0.000 0.981 39 G CA 0.040 45.158 45.100 0.031 0.000 0.665 39 G HN 0.812 nan 8.290 nan 0.000 0.528 40 A N -0.801 122.047 122.820 0.048 0.000 2.425 40 A HA 0.693 5.007 4.320 -0.010 0.000 0.242 40 A C 0.327 177.949 177.584 0.064 0.000 1.077 40 A CA 0.567 52.639 52.037 0.058 0.000 0.781 40 A CB 1.111 20.154 19.000 0.070 0.000 1.020 40 A HN 1.233 nan 8.150 nan 0.000 0.494 41 V N 1.740 121.693 119.914 0.066 0.000 2.577 41 V HA 0.456 4.570 4.120 -0.010 0.000 0.303 41 V C -0.060 176.086 176.094 0.087 0.000 1.042 41 V CA -0.426 61.917 62.300 0.072 0.000 0.872 41 V CB 1.935 33.789 31.823 0.052 0.000 0.998 41 V HN 0.902 nan 8.190 nan 0.000 0.423 42 S N 2.530 118.304 115.700 0.123 0.000 2.472 42 S HA 0.690 5.155 4.470 -0.010 0.000 0.303 42 S C -0.139 174.582 174.600 0.203 0.000 1.099 42 S CA -0.510 57.787 58.200 0.163 0.000 1.077 42 S CB 1.771 65.077 63.200 0.178 0.000 1.031 42 S HN 0.774 nan 8.310 nan 0.000 0.487 43 T N 3.803 118.457 114.554 0.168 0.000 2.807 43 T HA 0.695 5.039 4.350 -0.010 0.000 0.279 43 T C -1.121 173.677 174.700 0.164 0.000 0.993 43 T CA -0.460 61.680 62.100 0.067 0.000 0.970 43 T CB 0.466 69.346 68.868 0.020 0.000 0.950 43 T HN 0.633 nan 8.240 nan 0.000 0.441 44 Y N -0.025 120.274 120.300 -0.001 0.000 2.725 44 Y HA 0.676 5.219 4.550 -0.012 0.000 0.333 44 Y C -0.813 175.108 175.900 0.034 0.000 1.242 44 Y CA -1.728 56.371 58.100 -0.000 0.000 1.059 44 Y CB 1.083 39.521 38.460 -0.037 0.000 1.306 44 Y HN 0.530 nan 8.280 nan 0.000 0.454 45 R N 1.196 121.798 120.500 0.171 0.000 2.368 45 R HA 0.406 4.740 4.340 -0.010 0.000 0.302 45 R C -2.061 174.434 176.300 0.324 0.000 1.002 45 R CA -0.422 55.756 56.100 0.130 0.000 0.929 45 R CB 0.815 31.182 30.300 0.112 0.000 1.073 45 R HN 0.849 nan 8.270 nan 0.000 0.464 46 W N 6.006 127.312 121.300 0.010 0.000 2.463 46 W HA 0.215 4.875 4.660 -0.000 0.000 0.316 46 W C -0.888 175.640 176.519 0.016 0.000 1.004 46 W CA -0.646 56.738 57.345 0.065 0.000 1.309 46 W CB 1.000 30.515 29.460 0.092 0.000 1.288 46 W HN 0.616 nan 8.180 nan 0.000 0.423 47 Q N 3.748 123.583 119.800 0.059 0.000 2.368 47 Q HA -0.185 4.149 4.340 -0.010 0.000 0.354 47 Q C 1.137 177.101 176.000 -0.059 0.000 1.260 47 Q CA 2.013 57.778 55.803 -0.063 0.000 1.081 47 Q CB -1.314 27.307 28.738 -0.195 0.000 1.196 47 Q HN 1.240 nan 8.270 nan 0.000 0.299 48 G N 0.701 109.496 108.800 -0.008 0.000 2.179 48 G HA2 -0.347 3.607 3.960 -0.010 0.000 0.257 48 G HA3 -0.347 3.607 3.960 -0.010 0.000 0.257 48 G C 0.043 174.933 174.900 -0.018 0.000 1.010 48 G CA 0.888 45.979 45.100 -0.015 0.000 0.736 48 G HN 0.467 nan 8.290 nan 0.000 0.513 49 K N -0.324 120.073 120.400 -0.005 0.000 2.501 49 K HA 0.587 4.901 4.320 -0.010 0.000 0.252 49 K C -0.171 176.421 176.600 -0.014 0.000 0.934 49 K CA -1.260 55.020 56.287 -0.012 0.000 0.797 49 K CB 0.960 33.447 32.500 -0.020 0.000 1.270 49 K HN -0.052 nan 8.250 nan 0.000 0.431 50 I N 3.911 124.458 120.570 -0.037 0.000 2.379 50 I HA 0.177 4.342 4.170 -0.010 0.000 0.290 50 I C 0.218 176.258 176.117 -0.129 0.000 1.063 50 I CA 0.152 61.406 61.300 -0.077 0.000 1.351 50 I CB 0.748 38.715 38.000 -0.053 0.000 1.410 50 I HN 0.571 nan 8.210 nan 0.000 0.505 51 E N 4.485 124.513 120.200 -0.287 0.000 2.227 51 E HA 0.539 4.883 4.350 -0.010 0.000 0.268 51 E C -0.294 176.025 176.600 -0.470 0.000 0.907 51 E CA -0.484 55.696 56.400 -0.367 0.000 0.786 51 E CB 2.720 32.148 29.700 -0.454 0.000 1.191 51 E HN 0.609 nan 8.360 nan 0.000 0.411 52 T N -1.366 113.048 114.554 -0.233 0.000 2.863 52 T HA 0.599 4.943 4.350 -0.010 0.000 0.285 52 T C -0.256 174.440 174.700 -0.007 0.000 1.009 52 T CA -0.759 61.278 62.100 -0.105 0.000 0.989 52 T CB 1.959 70.805 68.868 -0.035 0.000 1.004 52 T HN 0.263 nan 8.240 nan 0.000 0.455 53 T N 1.744 116.359 114.554 0.101 0.000 2.916 53 T HA 0.390 4.734 4.350 -0.010 0.000 0.298 53 T C -0.968 173.803 174.700 0.118 0.000 1.031 53 T CA -0.623 61.554 62.100 0.128 0.000 0.993 53 T CB 1.557 70.540 68.868 0.192 0.000 1.045 53 T HN 0.743 nan 8.240 nan 0.000 0.454 54 Q N 2.888 122.745 119.800 0.094 0.000 2.314 54 Q HA 0.447 4.781 4.340 -0.010 0.000 0.258 54 Q C -0.159 175.902 176.000 0.102 0.000 0.954 54 Q CA -0.032 55.821 55.803 0.083 0.000 0.890 54 Q CB 0.990 29.765 28.738 0.062 0.000 1.210 54 Q HN 0.588 nan 8.270 nan 0.000 0.410 55 E N 1.461 121.717 120.200 0.093 0.000 2.446 55 E HA 0.472 4.817 4.350 -0.010 0.000 0.276 55 E C -1.006 175.632 176.600 0.065 0.000 0.969 55 E CA -0.924 55.536 56.400 0.099 0.000 0.800 55 E CB 1.631 31.413 29.700 0.138 0.000 1.341 55 E HN 0.354 nan 8.360 nan 0.000 0.460 56 I N 1.891 122.490 120.570 0.047 0.000 2.404 56 I HA 0.221 4.385 4.170 -0.010 0.000 0.293 56 I C -0.104 176.042 176.117 0.048 0.000 0.992 56 I CA -0.678 60.641 61.300 0.032 0.000 1.149 56 I CB 1.224 39.224 38.000 -0.000 0.000 1.315 56 I HN 0.498 nan 8.210 nan 0.000 0.446 57 Q N 6.009 125.843 119.800 0.057 0.000 2.267 57 Q HA 0.531 4.865 4.340 -0.010 0.000 0.255 57 Q C -1.484 174.545 176.000 0.048 0.000 0.923 57 Q CA -0.025 55.825 55.803 0.079 0.000 0.925 57 Q CB 1.121 29.920 28.738 0.102 0.000 1.195 57 Q HN 0.573 nan 8.270 nan 0.000 0.417 58 L N 4.770 126.020 121.223 0.046 0.000 2.325 58 L HA 0.535 4.870 4.340 -0.010 0.000 0.278 58 L C -0.690 176.137 176.870 -0.072 0.000 1.023 58 L CA -0.891 53.948 54.840 -0.003 0.000 0.811 58 L CB 1.261 43.324 42.059 0.006 0.000 1.249 58 L HN 0.574 nan 8.230 nan 0.000 0.431 59 L N 4.711 125.859 121.223 -0.125 0.000 2.345 59 L HA 0.524 4.858 4.340 -0.010 0.000 0.274 59 L C -0.687 176.095 176.870 -0.148 0.000 0.999 59 L CA -0.249 54.433 54.840 -0.265 0.000 0.849 59 L CB 1.856 43.757 42.059 -0.264 0.000 1.220 59 L HN 0.492 nan 8.230 nan 0.000 0.422 60 I N 3.410 123.896 120.570 -0.139 0.000 2.339 60 I HA 0.288 4.452 4.170 -0.010 0.000 0.290 60 I C -0.208 175.891 176.117 -0.031 0.000 0.994 60 I CA -0.606 60.661 61.300 -0.055 0.000 1.191 60 I CB 1.510 39.492 38.000 -0.029 0.000 1.343 60 I HN 0.388 nan 8.210 nan 0.000 0.458 61 K N 4.051 124.454 120.400 0.005 0.000 2.240 61 K HA 0.630 4.944 4.320 -0.010 0.000 0.271 61 K C -0.276 176.322 176.600 -0.004 0.000 1.018 61 K CA -0.281 56.028 56.287 0.036 0.000 0.874 61 K CB 1.736 34.303 32.500 0.111 0.000 1.098 61 K HN 0.584 nan 8.250 nan 0.000 0.458 62 T N 1.074 115.644 114.554 0.026 0.000 2.618 62 T HA 0.510 4.854 4.350 -0.010 0.000 0.293 62 T C -1.581 173.165 174.700 0.076 0.000 1.093 62 T CA -0.749 61.350 62.100 -0.002 0.000 1.061 62 T CB 0.641 69.515 68.868 0.010 0.000 1.498 62 T HN 0.705 nan 8.240 nan 0.000 0.494 63 N N -0.078 118.685 118.700 0.104 0.000 2.577 63 N HA 0.663 5.397 4.740 -0.010 0.000 0.285 63 N C 1.037 176.630 175.510 0.138 0.000 1.309 63 N CA -0.115 53.045 53.050 0.183 0.000 0.798 63 N CB 0.647 39.213 38.487 0.130 0.000 1.463 63 N HN 0.667 nan 8.380 nan 0.000 0.518 64 A N -0.125 122.778 122.820 0.138 0.000 1.908 64 A HA -0.130 4.184 4.320 -0.010 0.000 0.218 64 A C 1.924 179.430 177.584 -0.130 0.000 1.181 64 A CA 2.774 54.742 52.037 -0.114 0.000 0.627 64 A CB -1.396 17.635 19.000 0.051 0.000 0.818 64 A HN 0.985 nan 8.150 nan 0.000 0.445 65 V N -3.579 116.296 119.914 -0.065 0.000 3.141 65 V HA -0.099 4.015 4.120 -0.010 0.000 0.265 65 V C 1.607 177.504 176.094 -0.329 0.000 1.126 65 V CA 2.237 64.424 62.300 -0.188 0.000 1.141 65 V CB -1.309 30.388 31.823 -0.210 0.000 0.743 65 V HN 0.643 nan 8.190 nan 0.000 0.492 66 H N -1.338 117.682 119.070 -0.084 0.000 2.755 66 H HA 0.398 4.948 4.556 -0.010 0.000 0.273 66 H C 1.912 177.186 175.328 -0.090 0.000 1.055 66 H CA 0.566 56.568 56.048 -0.078 0.000 1.191 66 H CB 0.767 30.488 29.762 -0.068 0.000 1.536 66 H HN 0.230 nan 8.280 nan 0.000 0.529 67 V N 1.056 120.939 119.914 -0.051 0.000 2.252 67 V HA -0.324 3.790 4.120 -0.010 0.000 0.249 67 V C 1.777 177.830 176.094 -0.068 0.000 1.056 67 V CA 2.089 64.329 62.300 -0.100 0.000 1.022 67 V CB -0.234 31.416 31.823 -0.289 0.000 0.641 67 V HN 0.543 nan 8.190 nan 0.000 0.445 68 N N 0.400 119.049 118.700 -0.085 0.000 2.120 68 N HA -0.094 4.640 4.740 -0.010 0.000 0.188 68 N C 1.828 177.318 175.510 -0.034 0.000 1.024 68 N CA 1.657 54.671 53.050 -0.060 0.000 0.852 68 N CB -0.651 37.794 38.487 -0.069 0.000 1.003 68 N HN 0.494 nan 8.380 nan 0.000 0.424 69 A N 0.786 123.590 122.820 -0.027 0.000 1.933 69 A HA 0.063 4.377 4.320 -0.010 0.000 0.218 69 A C 2.320 179.912 177.584 0.013 0.000 1.175 69 A CA 1.836 53.871 52.037 -0.003 0.000 0.628 69 A CB -0.835 18.172 19.000 0.012 0.000 0.814 69 A HN 0.309 nan 8.150 nan 0.000 0.444 70 A N -0.082 122.751 122.820 0.023 0.000 1.902 70 A HA -0.066 4.248 4.320 -0.010 0.000 0.217 70 A C 2.117 179.708 177.584 0.012 0.000 1.181 70 A CA 1.505 53.552 52.037 0.017 0.000 0.623 70 A CB -0.563 18.448 19.000 0.018 0.000 0.818 70 A HN 0.492 nan 8.150 nan 0.000 0.443 71 I N 0.214 120.787 120.570 0.005 0.000 2.252 71 I HA -0.222 3.942 4.170 -0.010 0.000 0.245 71 I C 2.862 178.982 176.117 0.004 0.000 1.102 71 I CA 1.833 63.136 61.300 0.006 0.000 1.385 71 I CB -0.448 37.550 38.000 -0.003 0.000 1.064 71 I HN 0.566 nan 8.210 nan 0.000 0.414 72 T N -1.405 113.148 114.554 -0.001 0.000 2.857 72 T HA -0.164 4.180 4.350 -0.010 0.000 0.266 72 T C 1.993 176.698 174.700 0.008 0.000 1.048 72 T CA 0.788 62.888 62.100 -0.000 0.000 1.139 72 T CB -0.247 68.617 68.868 -0.006 0.000 0.874 72 T HN 0.085 nan 8.240 nan 0.000 0.455 73 R N 0.984 121.489 120.500 0.009 0.000 2.075 73 R HA 0.154 4.488 4.340 -0.010 0.000 0.232 73 R C 2.324 178.635 176.300 0.019 0.000 1.126 73 R CA 1.096 57.203 56.100 0.010 0.000 0.963 73 R CB -1.252 29.052 30.300 0.006 0.000 0.858 73 R HN 0.471 nan 8.270 nan 0.000 0.435 74 L N -0.083 121.157 121.223 0.028 0.000 2.013 74 L HA -0.245 4.089 4.340 -0.010 0.000 0.212 74 L C 1.986 178.911 176.870 0.091 0.000 1.073 74 L CA 2.007 56.882 54.840 0.058 0.000 0.753 74 L CB -0.878 41.220 42.059 0.064 0.000 0.890 74 L HN 0.280 nan 8.230 nan 0.000 0.432 75 C N -0.181 119.150 119.300 0.052 0.000 2.429 75 C HA -0.101 4.353 4.460 -0.010 0.000 0.277 75 C C 3.014 178.042 174.990 0.062 0.000 1.262 75 C CA 0.667 59.714 59.018 0.048 0.000 1.733 75 C CB -1.742 26.004 27.740 0.010 0.000 2.010 75 C HN 0.749 nan 8.230 nan 0.000 0.483 76 A N -0.199 122.644 122.820 0.038 0.000 2.070 76 A HA -0.011 4.303 4.320 -0.010 0.000 0.220 76 A C 1.879 179.478 177.584 0.026 0.000 1.159 76 A CA 1.295 53.348 52.037 0.027 0.000 0.656 76 A CB -0.405 18.603 19.000 0.014 0.000 0.800 76 A HN 0.672 nan 8.150 nan 0.000 0.453 77 L N -1.374 119.866 121.223 0.028 0.000 2.640 77 L HA 0.159 4.493 4.340 -0.010 0.000 0.230 77 L C 0.772 177.622 176.870 -0.033 0.000 1.123 77 L CA -0.319 54.516 54.840 -0.009 0.000 0.900 77 L CB -0.028 42.013 42.059 -0.030 0.000 1.146 77 L HN 0.368 nan 8.230 nan 0.000 0.484 78 H N 1.091 120.124 119.070 -0.061 0.000 2.502 78 H HA 0.173 4.723 4.556 -0.010 0.000 0.327 78 H C -1.618 173.652 175.328 -0.097 0.000 1.099 78 H CA -1.457 54.526 56.048 -0.108 0.000 1.323 78 H CB 2.114 31.816 29.762 -0.100 0.000 1.450 78 H HN -0.150 nan 8.280 nan 0.000 0.502 79 P HA -0.125 nan 4.420 nan 0.000 0.218 79 P C -0.346 177.103 177.300 0.248 0.000 1.148 79 P CA 1.158 64.260 63.100 0.004 0.000 0.822 79 P CB 0.078 31.693 31.700 -0.142 0.000 0.784 80 Y N -0.835 119.674 120.300 0.349 0.000 2.309 80 Y HA 0.231 4.776 4.550 -0.008 0.000 0.327 80 Y C 1.987 177.888 175.900 0.001 0.000 1.172 80 Y CA -1.517 56.635 58.100 0.087 0.000 1.280 80 Y CB 0.029 38.458 38.460 -0.053 0.000 1.234 80 Y HN -0.204 nan 8.280 nan 0.000 0.512 81 R N 1.329 121.910 120.500 0.135 0.000 2.096 81 R HA -0.042 4.292 4.340 -0.010 0.000 0.235 81 R C -0.236 176.068 176.300 0.008 0.000 1.127 81 R CA 1.175 57.309 56.100 0.056 0.000 0.968 81 R CB -0.028 30.296 30.300 0.040 0.000 0.861 81 R HN 0.481 nan 8.270 nan 0.000 0.440 82 L N 2.229 123.434 121.223 -0.030 0.000 2.462 82 L HA 0.495 4.829 4.340 -0.010 0.000 0.255 82 L C -2.614 174.186 176.870 -0.116 0.000 1.076 82 L CA -2.470 52.326 54.840 -0.074 0.000 0.920 82 L CB 1.661 43.672 42.059 -0.079 0.000 1.214 82 L HN -0.028 nan 8.230 nan 0.000 0.472 83 P HA 0.194 nan 4.420 nan 0.000 0.279 83 P C -0.688 176.517 177.300 -0.158 0.000 1.252 83 P CA -0.474 62.450 63.100 -0.293 0.000 0.811 83 P CB 0.846 32.010 31.700 -0.894 0.000 1.035 84 E N 0.797 120.945 120.200 -0.086 0.000 2.415 84 E HA 0.321 4.665 4.350 -0.010 0.000 0.263 84 E C -0.977 175.620 176.600 -0.005 0.000 0.995 84 E CA -0.300 56.085 56.400 -0.026 0.000 0.915 84 E CB -0.056 29.661 29.700 0.028 0.000 0.951 84 E HN 0.511 nan 8.360 nan 0.000 0.449 85 A N 6.443 129.272 122.820 0.015 0.000 2.667 85 A HA 0.385 4.699 4.320 -0.010 0.000 0.291 85 A C -0.773 176.851 177.584 0.066 0.000 1.123 85 A CA -0.715 51.349 52.037 0.044 0.000 0.832 85 A CB 0.030 19.037 19.000 0.010 0.000 1.396 85 A HN 0.596 nan 8.150 nan 0.000 0.401 86 I N -0.457 120.189 120.570 0.126 0.000 2.533 86 I HA 0.916 5.080 4.170 -0.010 0.000 0.290 86 I C -0.121 176.134 176.117 0.230 0.000 1.056 86 I CA -1.022 60.357 61.300 0.132 0.000 1.057 86 I CB 2.237 40.285 38.000 0.080 0.000 1.240 86 I HN 0.509 nan 8.210 nan 0.000 0.423 87 A N 5.634 128.576 122.820 0.204 0.000 2.330 87 A HA 0.833 5.147 4.320 -0.010 0.000 0.327 87 A C -0.726 177.050 177.584 0.321 0.000 1.155 87 A CA -0.643 51.565 52.037 0.286 0.000 0.803 87 A CB 1.687 20.832 19.000 0.241 0.000 1.208 87 A HN 0.581 nan 8.150 nan 0.000 0.477 88 V N 2.724 122.839 119.914 0.334 0.000 2.495 88 V HA 0.316 4.430 4.120 -0.010 0.000 0.298 88 V C 0.227 176.327 176.094 0.010 0.000 1.031 88 V CA -0.574 61.848 62.300 0.203 0.000 0.871 88 V CB 1.546 33.510 31.823 0.235 0.000 0.988 88 V HN 1.021 nan 8.190 nan 0.000 0.432 89 Q N 2.779 122.450 119.800 -0.214 0.000 2.313 89 Q HA 0.322 4.656 4.340 -0.010 0.000 0.266 89 Q C -0.693 175.117 176.000 -0.317 0.000 0.989 89 Q CA -0.255 55.139 55.803 -0.682 0.000 0.890 89 Q CB 1.343 29.763 28.738 -0.530 0.000 1.200 89 Q HN 0.621 nan 8.270 nan 0.000 0.396 90 V N 4.320 124.048 119.914 -0.310 0.000 2.508 90 V HA -0.029 4.085 4.120 -0.010 0.000 0.281 90 V C 0.816 176.849 176.094 -0.102 0.000 1.041 90 V CA 0.319 62.547 62.300 -0.121 0.000 1.016 90 V CB 1.307 33.099 31.823 -0.051 0.000 0.984 90 V HN 0.960 nan 8.190 nan 0.000 0.478 91 S N 3.477 119.146 115.700 -0.052 0.000 2.357 91 S HA 0.050 4.514 4.470 -0.010 0.000 0.221 91 S C 0.379 174.970 174.600 -0.015 0.000 1.031 91 S CA 0.968 59.147 58.200 -0.034 0.000 0.982 91 S CB 0.336 63.526 63.200 -0.017 0.000 0.853 91 S HN 0.568 nan 8.310 nan 0.000 0.458 92 V N -0.949 118.966 119.914 0.001 0.000 3.216 92 V HA 0.761 4.875 4.120 -0.010 0.000 0.302 92 V C -0.994 175.121 176.094 0.034 0.000 1.286 92 V CA 0.075 62.385 62.300 0.016 0.000 1.048 92 V CB 1.746 33.578 31.823 0.014 0.000 1.081 92 V HN 0.428 nan 8.190 nan 0.000 0.442 93 G N 1.926 110.757 108.800 0.052 0.000 2.608 93 G HA2 0.528 4.482 3.960 -0.010 0.000 0.291 93 G HA3 0.528 4.482 3.960 -0.010 0.000 0.291 93 G C -1.703 173.249 174.900 0.085 0.000 1.425 93 G CA -0.732 44.416 45.100 0.080 0.000 0.787 93 G HN 1.219 nan 8.290 nan 0.000 0.484 94 L N 1.289 122.570 121.223 0.096 0.000 2.615 94 L HA 0.299 4.633 4.340 -0.010 0.000 0.271 94 L C -1.099 175.851 176.870 0.133 0.000 1.183 94 L CA -0.985 53.911 54.840 0.093 0.000 0.933 94 L CB 0.847 42.951 42.059 0.075 0.000 1.199 94 L HN 0.270 nan 8.230 nan 0.000 0.487 95 P HA -0.217 nan 4.420 nan 0.000 0.215 95 P C 1.089 178.451 177.300 0.104 0.000 1.157 95 P CA 1.382 64.532 63.100 0.084 0.000 0.874 95 P CB 0.198 31.932 31.700 0.056 0.000 0.790 96 E N -2.003 118.262 120.200 0.109 0.000 2.204 96 E HA -0.221 4.123 4.350 -0.010 0.000 0.194 96 E C 1.828 178.540 176.600 0.186 0.000 0.989 96 E CA 0.658 57.131 56.400 0.121 0.000 0.824 96 E CB -0.343 29.413 29.700 0.092 0.000 0.756 96 E HN 0.220 nan 8.360 nan 0.000 0.477 97 Y N 0.806 121.159 120.300 0.088 0.000 2.220 97 Y HA -0.101 4.443 4.550 -0.010 0.000 0.291 97 Y C 1.875 177.903 175.900 0.214 0.000 1.129 97 Y CA 1.270 59.454 58.100 0.140 0.000 1.161 97 Y CB -0.116 38.382 38.460 0.064 0.000 0.997 97 Y HN -0.017 nan 8.280 nan 0.000 0.522 98 L N -1.024 120.272 121.223 0.122 0.000 2.046 98 L HA -0.238 4.096 4.340 -0.010 0.000 0.208 98 L C 2.294 179.160 176.870 -0.008 0.000 1.077 98 L CA 1.818 56.675 54.840 0.029 0.000 0.747 98 L CB -1.054 41.049 42.059 0.074 0.000 0.896 98 L HN 0.159 nan 8.230 nan 0.000 0.432 99 T N -1.236 113.343 114.554 0.042 0.000 2.746 99 T HA -0.246 4.098 4.350 -0.010 0.000 0.267 99 T C 1.371 176.083 174.700 0.020 0.000 1.039 99 T CA 1.543 63.662 62.100 0.032 0.000 1.142 99 T CB -0.368 68.535 68.868 0.058 0.000 0.866 99 T HN 0.525 nan 8.240 nan 0.000 0.444 100 W N 1.711 122.928 121.300 -0.137 0.000 2.358 100 W HA -0.073 4.581 4.660 -0.010 0.000 0.303 100 W C 1.738 178.129 176.519 -0.212 0.000 1.208 100 W CA 0.769 58.018 57.345 -0.161 0.000 1.274 100 W CB -0.552 28.809 29.460 -0.164 0.000 1.138 100 W HN 0.181 nan 8.180 nan 0.000 0.515 101 I N 1.109 121.453 120.570 -0.376 0.000 2.163 101 I HA -0.420 3.744 4.170 -0.010 0.000 0.243 101 I C 2.308 178.153 176.117 -0.453 0.000 1.085 101 I CA 1.745 62.703 61.300 -0.570 0.000 1.347 101 I CB -0.785 37.022 38.000 -0.321 0.000 1.044 101 I HN 0.092 nan 8.210 nan 0.000 0.408 102 N N 0.344 118.889 118.700 -0.257 0.000 2.142 102 N HA -0.145 4.589 4.740 -0.010 0.000 0.186 102 N C 1.948 177.341 175.510 -0.196 0.000 1.023 102 N CA 2.191 55.141 53.050 -0.167 0.000 0.852 102 N CB -0.496 37.949 38.487 -0.071 0.000 0.998 102 N HN 0.478 nan 8.380 nan 0.000 0.424 103 T N -0.746 113.679 114.554 -0.216 0.000 2.951 103 T HA 0.024 4.368 4.350 -0.010 0.000 0.268 103 T C 1.520 176.059 174.700 -0.268 0.000 1.073 103 T CA 0.713 62.703 62.100 -0.183 0.000 1.134 103 T CB 0.008 68.810 68.868 -0.111 0.000 0.884 103 T HN 0.015 nan 8.240 nan 0.000 0.479 104 E N 1.472 121.387 120.200 -0.476 0.000 2.153 104 E HA -0.023 4.321 4.350 -0.010 0.000 0.194 104 E C 2.148 178.530 176.600 -0.364 0.000 0.988 104 E CA 1.344 57.440 56.400 -0.506 0.000 0.811 104 E CB -0.125 29.061 29.700 -0.856 0.000 0.746 104 E HN 0.878 nan 8.360 nan 0.000 0.466 105 I N -2.761 117.590 120.570 -0.366 0.000 4.323 105 I HA 0.219 4.383 4.170 -0.010 0.000 0.328 105 I C 0.251 176.244 176.117 -0.207 0.000 1.310 105 I CA -0.301 60.756 61.300 -0.405 0.000 1.186 105 I CB 0.489 38.048 38.000 -0.735 0.000 1.130 105 I HN -0.330 nan 8.210 nan 0.000 0.411 106 D N 0.000 120.349 120.400 -0.084 0.000 6.856 106 D HA 0.000 4.634 4.640 -0.010 0.000 0.175 106 D CA 0.000 54.027 54.000 0.046 0.000 0.868 106 D CB 0.000 40.817 40.800 0.029 0.000 0.688 106 D HN 0.000 nan 8.370 nan 0.000 0.683