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 3cr3_1_C DATA FIRST_RESID 3 DATA SEQUENCE YGIVIVSHSP EIASGLKKLI REVAKNISLT AIGGLENGEI GTSFDRVXNA DATA SEQUENCE IEENEADNLL TFFDLGSARX NLDLVSEXTD KELTIFNVPL IEGAYTASAL DATA SEQUENCE LEAGATFEAI KEQLEKXLIE K 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.897 175.900 -0.004 0.000 1.272 3 Y CA 0.000 58.071 58.100 -0.049 0.000 1.940 3 Y CB 0.000 38.436 38.460 -0.040 0.000 1.050 4 G N 1.733 110.635 108.800 0.170 0.000 2.725 4 G HA2 0.779 4.740 3.960 0.000 0.000 0.288 4 G HA3 0.779 4.740 3.960 0.000 0.000 0.288 4 G C -2.040 172.968 174.900 0.181 0.000 1.399 4 G CA -0.881 44.299 45.100 0.134 0.000 0.859 4 G HN 0.346 nan 8.290 nan 0.000 0.479 5 I N 0.837 121.507 120.570 0.167 0.000 2.433 5 I HA 0.453 4.623 4.170 0.000 0.000 0.292 5 I C -0.516 175.724 176.117 0.206 0.000 1.001 5 I CA -0.852 60.592 61.300 0.241 0.000 1.119 5 I CB 1.371 39.494 38.000 0.205 0.000 1.289 5 I HN 0.085 nan 8.210 nan 0.000 0.438 6 V N 7.195 127.264 119.914 0.259 0.000 2.487 6 V HA 0.476 4.596 4.120 0.000 0.000 0.298 6 V C -0.157 176.104 176.094 0.278 0.000 1.028 6 V CA -0.585 61.833 62.300 0.196 0.000 0.860 6 V CB 2.379 34.273 31.823 0.119 0.000 0.991 6 V HN 0.443 nan 8.190 nan 0.000 0.427 7 I N 4.844 125.538 120.570 0.206 0.000 2.354 7 I HA 0.481 4.651 4.170 0.000 0.000 0.292 7 I C -0.373 175.840 176.117 0.159 0.000 0.989 7 I CA -0.212 61.214 61.300 0.210 0.000 1.188 7 I CB 1.894 39.978 38.000 0.140 0.000 1.342 7 I HN 0.326 nan 8.210 nan 0.000 0.457 8 V N 5.404 125.434 119.914 0.193 0.000 2.444 8 V HA 0.603 4.723 4.120 0.000 0.000 0.294 8 V C -0.235 175.968 176.094 0.180 0.000 1.022 8 V CA -0.386 62.007 62.300 0.154 0.000 0.850 8 V CB 1.569 33.481 31.823 0.147 0.000 0.992 8 V HN 0.735 nan 8.190 nan 0.000 0.426 9 S N 1.884 117.663 115.700 0.131 0.000 2.570 9 S HA 0.524 4.995 4.470 0.000 0.000 0.286 9 S C 0.525 175.202 174.600 0.128 0.000 1.099 9 S CA -0.475 57.823 58.200 0.164 0.000 0.913 9 S CB 1.332 64.611 63.200 0.131 0.000 1.085 9 S HN 0.811 nan 8.310 nan 0.000 0.480 10 H N 1.304 120.421 119.070 0.079 0.000 2.518 10 H HA 0.156 4.712 4.556 0.000 0.000 0.289 10 H C 0.751 176.107 175.328 0.047 0.000 1.051 10 H CA 1.585 57.669 56.048 0.061 0.000 1.280 10 H CB 0.218 30.016 29.762 0.059 0.000 1.380 10 H HN 0.322 nan 8.280 nan 0.000 0.566 11 S N 0.237 116.022 115.700 0.142 0.000 2.519 11 S HA 0.196 4.666 4.470 0.000 0.000 0.309 11 S C -1.834 172.803 174.600 0.061 0.000 1.100 11 S CA -1.884 56.370 58.200 0.090 0.000 1.059 11 S CB 1.393 64.642 63.200 0.082 0.000 1.008 11 S HN -0.084 nan 8.310 nan 0.000 0.478 12 P HA -0.107 nan 4.420 nan 0.000 0.217 12 P C 0.894 178.214 177.300 0.033 0.000 1.150 12 P CA 1.203 64.323 63.100 0.034 0.000 0.832 12 P CB 0.190 31.906 31.700 0.026 0.000 0.787 13 E N -0.243 119.977 120.200 0.033 0.000 2.051 13 E HA -0.118 4.232 4.350 0.000 0.000 0.192 13 E C 2.237 178.855 176.600 0.030 0.000 0.991 13 E CA 0.860 57.276 56.400 0.028 0.000 0.799 13 E CB -0.535 29.180 29.700 0.025 0.000 0.748 13 E HN 0.231 nan 8.360 nan 0.000 0.449 14 I N 1.145 121.737 120.570 0.037 0.000 2.163 14 I HA -0.300 3.870 4.170 0.000 0.000 0.243 14 I C 2.566 178.707 176.117 0.040 0.000 1.085 14 I CA 1.010 62.333 61.300 0.038 0.000 1.347 14 I CB -0.366 37.663 38.000 0.049 0.000 1.044 14 I HN 0.105 nan 8.210 nan 0.000 0.408 15 A N -0.230 122.618 122.820 0.047 0.000 1.883 15 A HA -0.261 4.059 4.320 0.000 0.000 0.217 15 A C 2.504 180.110 177.584 0.037 0.000 1.186 15 A CA 2.382 54.448 52.037 0.048 0.000 0.624 15 A CB -0.855 18.174 19.000 0.049 0.000 0.822 15 A HN 0.413 nan 8.150 nan 0.000 0.444 16 S N -0.810 114.908 115.700 0.030 0.000 2.355 16 S HA -0.010 4.460 4.470 0.000 0.000 0.222 16 S C 2.075 176.688 174.600 0.022 0.000 1.031 16 S CA 1.720 59.934 58.200 0.024 0.000 0.993 16 S CB -0.739 62.473 63.200 0.021 0.000 0.859 16 S HN 0.692 nan 8.310 nan 0.000 0.453 17 G N 1.462 110.275 108.800 0.021 0.000 2.422 17 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 17 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 17 G C 1.392 176.303 174.900 0.019 0.000 1.146 17 G CA 1.057 46.167 45.100 0.017 0.000 0.769 17 G HN 0.501 nan 8.290 nan 0.000 0.547 18 L N 0.786 122.023 121.223 0.022 0.000 2.056 18 L HA 0.116 4.457 4.340 0.000 0.000 0.207 18 L C 2.613 179.500 176.870 0.029 0.000 1.078 18 L CA 2.285 57.140 54.840 0.025 0.000 0.749 18 L CB -0.625 41.448 42.059 0.022 0.000 0.901 18 L HN 0.254 nan 8.230 nan 0.000 0.433 19 K N -0.435 119.981 120.400 0.026 0.000 2.032 19 K HA -0.232 4.088 4.320 0.000 0.000 0.209 19 K C 2.117 178.729 176.600 0.021 0.000 1.048 19 K CA 1.855 58.155 56.287 0.023 0.000 0.927 19 K CB -0.045 32.469 32.500 0.024 0.000 0.712 19 K HN 0.330 nan 8.250 nan 0.000 0.441 20 K N 0.326 120.739 120.400 0.022 0.000 2.025 20 K HA -0.151 4.169 4.320 0.000 0.000 0.207 20 K C 2.097 178.715 176.600 0.030 0.000 1.049 20 K CA 1.141 57.440 56.287 0.021 0.000 0.933 20 K CB -0.261 32.249 32.500 0.017 0.000 0.714 20 K HN 0.059 nan 8.250 nan 0.000 0.438 21 L N 1.875 123.122 121.223 0.040 0.000 1.990 21 L HA -0.209 4.131 4.340 0.000 0.000 0.213 21 L C 1.996 178.930 176.870 0.106 0.000 1.072 21 L CA 1.698 56.580 54.840 0.069 0.000 0.755 21 L CB -0.396 41.702 42.059 0.064 0.000 0.889 21 L HN 0.175 nan 8.230 nan 0.000 0.432 22 I N -1.194 119.424 120.570 0.079 0.000 2.286 22 I HA -0.264 3.906 4.170 0.000 0.000 0.248 22 I C 2.426 178.530 176.117 -0.021 0.000 1.115 22 I CA 0.635 61.945 61.300 0.016 0.000 1.392 22 I CB -0.385 37.600 38.000 -0.024 0.000 1.065 22 I HN 0.242 nan 8.210 nan 0.000 0.418 23 R N 0.958 121.458 120.500 -0.000 0.000 2.152 23 R HA -0.146 4.195 4.340 0.000 0.000 0.232 23 R C 1.893 178.190 176.300 -0.005 0.000 1.117 23 R CA 1.048 57.145 56.100 -0.006 0.000 0.981 23 R CB -0.597 29.704 30.300 0.003 0.000 0.870 23 R HN 0.519 nan 8.270 nan 0.000 0.451 24 E N 0.213 120.420 120.200 0.011 0.000 2.204 24 E HA -0.127 4.223 4.350 0.000 0.000 0.195 24 E C 1.644 178.246 176.600 0.003 0.000 0.990 24 E CA 1.637 58.047 56.400 0.017 0.000 0.821 24 E CB 0.191 29.917 29.700 0.043 0.000 0.750 24 E HN 0.279 nan 8.360 nan 0.000 0.477 25 V N -3.849 116.047 119.914 -0.029 0.000 3.645 25 V HA 0.482 4.603 4.120 0.000 0.000 0.275 25 V C 0.643 176.673 176.094 -0.107 0.000 1.356 25 V CA 0.254 62.505 62.300 -0.081 0.000 1.051 25 V CB 0.882 32.599 31.823 -0.176 0.000 0.828 25 V HN 0.063 nan 8.190 nan 0.000 0.441 26 A N 0.315 123.082 122.820 -0.089 0.000 3.266 26 A HA 0.461 4.781 4.320 0.000 0.000 0.310 26 A C 0.915 178.475 177.584 -0.041 0.000 1.066 26 A CA -0.204 51.787 52.037 -0.077 0.000 0.839 26 A CB 0.643 19.579 19.000 -0.107 0.000 1.192 26 A HN 0.176 nan 8.150 nan 0.000 0.496 27 K N 0.441 120.824 120.400 -0.028 0.000 2.211 27 K HA -0.093 4.227 4.320 0.000 0.000 0.203 27 K C 0.710 177.305 176.600 -0.009 0.000 1.050 27 K CA 1.907 58.185 56.287 -0.014 0.000 0.945 27 K CB 0.064 32.558 32.500 -0.010 0.000 0.732 27 K HN 0.741 nan 8.250 nan 0.000 0.451 28 N N 0.190 118.884 118.700 -0.009 0.000 2.197 28 N HA 0.127 4.867 4.740 0.000 0.000 0.201 28 N C 0.197 175.710 175.510 0.005 0.000 1.148 28 N CA -0.236 52.813 53.050 -0.001 0.000 0.883 28 N CB 0.372 38.858 38.487 -0.001 0.000 1.012 28 N HN 0.179 nan 8.380 nan 0.000 0.507 29 I N -1.411 119.161 120.570 0.003 0.000 2.882 29 I HA 0.187 4.357 4.170 0.000 0.000 0.286 29 I C 0.504 176.635 176.117 0.023 0.000 1.139 29 I CA -0.499 60.811 61.300 0.017 0.000 1.379 29 I CB 0.840 38.847 38.000 0.013 0.000 1.410 29 I HN -0.197 nan 8.210 nan 0.000 0.594 30 S N 5.087 120.809 115.700 0.037 0.000 2.430 30 S HA 0.453 4.923 4.470 0.000 0.000 0.282 30 S C -0.613 174.015 174.600 0.047 0.000 1.186 30 S CA -0.558 57.664 58.200 0.036 0.000 1.060 30 S CB -0.259 62.962 63.200 0.035 0.000 0.966 30 S HN 0.498 nan 8.310 nan 0.000 0.501 31 L N 6.095 127.341 121.223 0.038 0.000 2.439 31 L HA 0.677 5.017 4.340 0.000 0.000 0.270 31 L C -0.451 176.444 176.870 0.042 0.000 0.972 31 L CA -0.004 54.864 54.840 0.046 0.000 0.836 31 L CB 2.107 44.185 42.059 0.031 0.000 1.255 31 L HN 0.686 nan 8.230 nan 0.000 0.404 32 T N 2.256 116.844 114.554 0.056 0.000 2.861 32 T HA 0.958 5.308 4.350 0.000 0.000 0.287 32 T C -0.510 174.226 174.700 0.060 0.000 1.003 32 T CA -0.315 61.813 62.100 0.046 0.000 0.977 32 T CB 1.788 70.677 68.868 0.034 0.000 0.996 32 T HN 0.963 nan 8.240 nan 0.000 0.448 33 A N 2.569 125.418 122.820 0.048 0.000 2.371 33 A HA 0.844 5.164 4.320 0.000 0.000 0.311 33 A C -1.155 176.454 177.584 0.042 0.000 1.068 33 A CA -0.846 51.224 52.037 0.056 0.000 0.744 33 A CB 1.165 20.196 19.000 0.051 0.000 1.239 33 A HN 0.974 nan 8.150 nan 0.000 0.435 34 I N 1.221 121.818 120.570 0.045 0.000 2.582 34 I HA 0.771 4.941 4.170 0.000 0.000 0.292 34 I C 0.051 176.189 176.117 0.035 0.000 1.066 34 I CA 0.008 61.325 61.300 0.029 0.000 1.053 34 I CB 2.229 40.235 38.000 0.010 0.000 1.241 34 I HN 0.842 nan 8.210 nan 0.000 0.421 35 G N 4.376 113.192 108.800 0.026 0.000 2.682 35 G HA2 0.677 4.637 3.960 0.000 0.000 0.300 35 G HA3 0.677 4.637 3.960 0.000 0.000 0.300 35 G C -0.428 174.480 174.900 0.013 0.000 1.391 35 G CA -0.212 44.905 45.100 0.029 0.000 0.990 35 G HN 1.321 nan 8.290 nan 0.000 0.501 36 G N -0.508 108.291 108.800 -0.001 0.000 2.828 36 G HA2 -0.023 3.937 3.960 0.000 0.000 0.463 36 G HA3 -0.023 3.937 3.960 0.000 0.000 0.463 36 G C -0.132 174.756 174.900 -0.020 0.000 1.394 36 G CA -0.254 44.843 45.100 -0.005 0.000 0.862 36 G HN 0.961 nan 8.290 nan 0.000 0.540 37 L N -0.043 121.174 121.223 -0.009 0.000 2.448 37 L HA 0.412 4.752 4.340 0.000 0.000 0.258 37 L C 1.848 178.719 176.870 0.003 0.000 1.104 37 L CA -0.896 53.940 54.840 -0.006 0.000 0.800 37 L CB 0.616 42.675 42.059 -0.000 0.000 1.241 37 L HN 0.678 nan 8.230 nan 0.000 0.472 38 E N 1.138 121.341 120.200 0.005 0.000 2.267 38 E HA -0.173 4.178 4.350 0.000 0.000 0.197 38 E C 1.033 177.639 176.600 0.009 0.000 0.998 38 E CA 0.929 57.334 56.400 0.008 0.000 0.830 38 E CB -0.229 29.477 29.700 0.010 0.000 0.751 38 E HN 0.585 nan 8.360 nan 0.000 0.491 39 N N -0.664 118.042 118.700 0.011 0.000 2.270 39 N HA 0.021 4.761 4.740 0.000 0.000 0.198 39 N C 1.200 176.718 175.510 0.013 0.000 1.117 39 N CA 0.832 53.889 53.050 0.012 0.000 0.845 39 N CB 0.468 38.963 38.487 0.013 0.000 0.980 39 N HN 0.097 nan 8.380 nan 0.000 0.486 40 G N -0.286 108.522 108.800 0.014 0.000 2.234 40 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 40 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 40 G C -0.176 174.737 174.900 0.022 0.000 0.987 40 G CA 0.304 45.414 45.100 0.017 0.000 0.625 40 G HN 0.513 nan 8.290 nan 0.000 0.532 41 E N 0.516 120.729 120.200 0.022 0.000 2.390 41 E HA 0.338 4.688 4.350 0.000 0.000 0.261 41 E C 0.946 177.569 176.600 0.038 0.000 1.076 41 E CA -0.728 55.690 56.400 0.030 0.000 0.905 41 E CB 0.610 30.327 29.700 0.028 0.000 0.984 41 E HN 0.204 nan 8.360 nan 0.000 0.427 42 I N 2.480 123.084 120.570 0.057 0.000 2.741 42 I HA 0.088 4.258 4.170 0.000 0.000 0.288 42 I C 0.911 177.088 176.117 0.100 0.000 1.192 42 I CA 1.151 62.507 61.300 0.094 0.000 1.426 42 I CB -0.866 37.201 38.000 0.112 0.000 1.367 42 I HN 0.693 nan 8.210 nan 0.000 0.563 43 G N 5.028 113.856 108.800 0.046 0.000 2.341 43 G HA2 0.405 4.365 3.960 0.000 0.000 0.293 43 G HA3 0.405 4.365 3.960 0.000 0.000 0.293 43 G C -0.892 173.810 174.900 -0.330 0.000 1.298 43 G CA -0.175 44.855 45.100 -0.116 0.000 0.868 43 G HN 0.769 nan 8.290 nan 0.000 0.540 44 T N -2.418 111.927 114.554 -0.348 0.000 2.903 44 T HA 0.892 5.242 4.350 0.000 0.000 0.299 44 T C -0.161 174.481 174.700 -0.097 0.000 1.093 44 T CA 0.346 62.309 62.100 -0.228 0.000 1.002 44 T CB 1.641 70.346 68.868 -0.273 0.000 1.127 44 T HN 2.206 nan 8.240 nan 0.000 0.488 45 S N 1.436 117.109 115.700 -0.045 0.000 2.595 45 S HA 0.580 5.050 4.470 0.000 0.000 0.281 45 S C 0.468 175.096 174.600 0.047 0.000 1.117 45 S CA -0.920 57.293 58.200 0.021 0.000 0.873 45 S CB 1.423 64.644 63.200 0.034 0.000 1.108 45 S HN 0.766 nan 8.310 nan 0.000 0.477 46 F N 1.842 121.773 119.950 -0.033 0.000 2.065 46 F HA -0.144 4.383 4.527 0.000 0.000 0.298 46 F C 1.695 177.482 175.800 -0.021 0.000 1.112 46 F CA 2.411 60.395 58.000 -0.027 0.000 1.212 46 F CB -0.440 38.545 39.000 -0.025 0.000 0.975 46 F HN 0.689 nan 8.300 nan 0.000 0.476 47 D N 0.058 120.537 120.400 0.131 0.000 2.104 47 D HA -0.174 4.466 4.640 0.000 0.000 0.194 47 D C 2.428 178.681 176.300 -0.078 0.000 0.994 47 D CA 1.571 55.598 54.000 0.044 0.000 0.830 47 D CB -0.335 40.526 40.800 0.102 0.000 0.959 47 D HN 0.345 nan 8.370 nan 0.000 0.452 48 R N 0.209 120.675 120.500 -0.057 0.000 2.073 48 R HA 0.037 4.377 4.340 0.000 0.000 0.229 48 R C 1.115 177.357 176.300 -0.096 0.000 1.120 48 R CA 0.137 56.201 56.100 -0.060 0.000 0.967 48 R CB -0.198 30.083 30.300 -0.032 0.000 0.862 48 R HN 0.015 nan 8.270 nan 0.000 0.436 52 A N 1.449 124.237 122.820 -0.053 0.000 1.940 52 A HA -0.062 4.259 4.320 0.000 0.000 0.219 52 A C 1.765 179.333 177.584 -0.027 0.000 1.176 52 A CA 1.344 53.365 52.037 -0.027 0.000 0.631 52 A CB -0.617 18.375 19.000 -0.013 0.000 0.814 52 A HN 0.284 nan 8.150 nan 0.000 0.446 53 I N 0.165 120.704 120.570 -0.051 0.000 2.179 53 I HA -0.169 4.001 4.170 0.000 0.000 0.242 53 I C 2.248 178.340 176.117 -0.043 0.000 1.088 53 I CA 1.391 62.661 61.300 -0.049 0.000 1.357 53 I CB -1.413 36.539 38.000 -0.080 0.000 1.051 53 I HN 0.342 nan 8.210 nan 0.000 0.409 54 E N 0.232 120.402 120.200 -0.050 0.000 2.216 54 E HA -0.185 4.165 4.350 0.000 0.000 0.192 54 E C 1.993 178.577 176.600 -0.026 0.000 0.988 54 E CA 0.486 56.863 56.400 -0.038 0.000 0.834 54 E CB -0.102 29.574 29.700 -0.039 0.000 0.772 54 E HN 0.598 nan 8.360 nan 0.000 0.479 55 E N 1.119 121.305 120.200 -0.023 0.000 2.106 55 E HA -0.115 4.235 4.350 0.000 0.000 0.192 55 E C 0.937 177.533 176.600 -0.008 0.000 0.984 55 E CA 0.124 56.516 56.400 -0.013 0.000 0.806 55 E CB 0.103 29.797 29.700 -0.009 0.000 0.750 55 E HN -0.022 nan 8.360 nan 0.000 0.458 56 N N 1.430 120.127 118.700 -0.006 0.000 2.412 56 N HA -0.094 4.646 4.740 0.000 0.000 0.258 56 N C 0.248 175.753 175.510 -0.008 0.000 1.236 56 N CA 0.429 53.480 53.050 0.001 0.000 0.882 56 N CB 0.918 39.411 38.487 0.010 0.000 1.066 56 N HN 0.256 nan 8.380 nan 0.000 0.465 57 E N 1.547 121.744 120.200 -0.006 0.000 2.204 57 E HA -0.060 4.290 4.350 0.000 0.000 0.194 57 E C 0.352 176.936 176.600 -0.026 0.000 0.989 57 E CA 0.499 56.891 56.400 -0.013 0.000 0.824 57 E CB 0.115 29.811 29.700 -0.007 0.000 0.756 57 E HN 0.634 nan 8.360 nan 0.000 0.477 58 A N 1.078 123.882 122.820 -0.026 0.000 2.313 58 A HA 0.092 4.412 4.320 0.000 0.000 0.261 58 A C 0.156 177.693 177.584 -0.080 0.000 1.090 58 A CA -0.335 51.669 52.037 -0.055 0.000 0.807 58 A CB 0.475 19.452 19.000 -0.037 0.000 1.055 58 A HN -0.076 nan 8.150 nan 0.000 0.492 59 D N -0.425 119.895 120.400 -0.133 0.000 2.392 59 D HA 0.100 4.740 4.640 0.000 0.000 0.206 59 D C -0.552 175.638 176.300 -0.183 0.000 1.046 59 D CA 0.829 54.744 54.000 -0.141 0.000 0.865 59 D CB 0.042 40.752 40.800 -0.149 0.000 0.969 59 D HN 0.574 nan 8.370 nan 0.000 0.509 60 N N 0.385 118.924 118.700 -0.269 0.000 2.479 60 N HA 0.390 5.130 4.740 0.000 0.000 0.261 60 N C -1.059 174.380 175.510 -0.119 0.000 0.979 60 N CA -0.264 52.599 53.050 -0.311 0.000 0.930 60 N CB 1.964 39.997 38.487 -0.757 0.000 1.172 60 N HN -0.124 nan 8.380 nan 0.000 0.499 61 L N 2.547 123.752 121.223 -0.030 0.000 2.305 61 L HA 0.509 4.849 4.340 0.000 0.000 0.284 61 L C -0.899 176.048 176.870 0.128 0.000 1.013 61 L CA -1.054 53.823 54.840 0.061 0.000 0.819 61 L CB 1.180 43.255 42.059 0.026 0.000 1.227 61 L HN 0.247 nan 8.230 nan 0.000 0.417 62 L N 3.401 124.777 121.223 0.254 0.000 2.278 62 L HA 0.393 4.733 4.340 0.000 0.000 0.287 62 L C 0.645 177.594 176.870 0.131 0.000 1.072 62 L CA 0.201 55.257 54.840 0.359 0.000 0.819 62 L CB 1.165 43.578 42.059 0.591 0.000 1.176 62 L HN 0.614 nan 8.230 nan 0.000 0.435 63 T N -0.134 114.326 114.554 -0.157 0.000 2.856 63 T HA 0.810 5.160 4.350 0.000 0.000 0.283 63 T C -0.525 173.882 174.700 -0.487 0.000 1.008 63 T CA -0.596 61.403 62.100 -0.169 0.000 0.997 63 T CB 1.052 69.903 68.868 -0.028 0.000 0.992 63 T HN 0.096 nan 8.240 nan 0.000 0.454 64 F N 2.123 122.227 119.950 0.257 0.000 2.565 64 F HA 0.767 5.294 4.527 0.000 0.000 0.313 64 F C -0.552 175.384 175.800 0.228 0.000 1.091 64 F CA -1.363 56.758 58.000 0.201 0.000 0.915 64 F CB 2.036 41.095 39.000 0.099 0.000 1.208 64 F HN 0.834 nan 8.300 nan 0.000 0.453 65 F N -1.082 119.018 119.950 0.250 0.000 2.643 65 F HA 0.633 5.160 4.527 0.000 0.000 0.314 65 F C -0.111 175.789 175.800 0.166 0.000 1.096 65 F CA -1.092 57.012 58.000 0.173 0.000 0.953 65 F CB 1.003 40.076 39.000 0.121 0.000 1.345 65 F HN 0.393 nan 8.300 nan 0.000 0.468 66 D N 1.410 121.997 120.400 0.312 0.000 2.255 66 D HA 0.147 4.787 4.640 0.000 0.000 0.224 66 D C 0.245 176.711 176.300 0.276 0.000 0.997 66 D CA 1.043 55.147 54.000 0.172 0.000 0.906 66 D CB -0.087 40.806 40.800 0.155 0.000 1.047 66 D HN 0.466 nan 8.370 nan 0.000 0.458 67 L N -0.350 121.107 121.223 0.390 0.000 2.332 67 L HA 0.541 4.881 4.340 0.000 0.000 0.269 67 L C 1.888 178.969 176.870 0.351 0.000 1.016 67 L CA -0.721 54.292 54.840 0.287 0.000 0.809 67 L CB 1.839 43.891 42.059 -0.012 0.000 1.280 67 L HN 0.160 nan 8.230 nan 0.000 0.447 68 G N -0.052 108.871 108.800 0.206 0.000 2.503 68 G HA2 -0.303 3.657 3.960 0.000 0.000 0.221 68 G HA3 -0.303 3.657 3.960 0.000 0.000 0.221 68 G C 1.539 176.426 174.900 -0.022 0.000 1.131 68 G CA 1.293 46.424 45.100 0.052 0.000 0.756 68 G HN 0.727 nan 8.290 nan 0.000 0.572 69 S N 0.897 116.648 115.700 0.085 0.000 2.406 69 S HA 0.249 4.719 4.470 0.000 0.000 0.228 69 S C 2.569 177.194 174.600 0.042 0.000 1.020 69 S CA 1.284 59.531 58.200 0.078 0.000 0.965 69 S CB -0.312 62.981 63.200 0.155 0.000 0.798 69 S HN 0.607 nan 8.310 nan 0.000 0.488 70 A N 2.349 125.237 122.820 0.114 0.000 1.902 70 A HA 0.039 4.359 4.320 0.000 0.000 0.217 70 A C 1.632 179.122 177.584 -0.156 0.000 1.181 70 A CA 0.765 52.825 52.037 0.038 0.000 0.623 70 A CB -0.648 18.493 19.000 0.234 0.000 0.818 70 A HN 0.564 nan 8.150 nan 0.000 0.443 74 L N 1.717 122.892 121.223 -0.079 0.000 2.046 74 L HA -0.130 4.210 4.340 0.000 0.000 0.208 74 L C 1.373 178.202 176.870 -0.068 0.000 1.077 74 L CA 1.495 56.286 54.840 -0.082 0.000 0.747 74 L CB -0.305 41.704 42.059 -0.084 0.000 0.896 74 L HN 0.228 nan 8.230 nan 0.000 0.432 75 D N 0.033 120.387 120.400 -0.075 0.000 2.092 75 D HA -0.193 4.447 4.640 0.000 0.000 0.193 75 D C 2.353 178.655 176.300 0.004 0.000 0.994 75 D CA 1.230 55.200 54.000 -0.050 0.000 0.828 75 D CB -0.314 40.449 40.800 -0.062 0.000 0.963 75 D HN 0.214 nan 8.370 nan 0.000 0.450 76 L N 0.331 121.586 121.223 0.054 0.000 2.013 76 L HA -0.204 4.136 4.340 0.000 0.000 0.212 76 L C 2.612 179.608 176.870 0.210 0.000 1.073 76 L CA 0.865 55.801 54.840 0.160 0.000 0.753 76 L CB -0.402 41.832 42.059 0.292 0.000 0.890 76 L HN -0.038 nan 8.230 nan 0.000 0.432 77 V N -1.260 118.707 119.914 0.089 0.000 2.343 77 V HA -0.317 3.803 4.120 0.000 0.000 0.247 77 V C 2.671 178.759 176.094 -0.011 0.000 1.051 77 V CA 1.978 64.249 62.300 -0.049 0.000 1.036 77 V CB -0.351 31.332 31.823 -0.234 0.000 0.654 77 V HN 0.501 nan 8.190 nan 0.000 0.451 78 S N -0.939 114.750 115.700 -0.020 0.000 2.387 78 S HA -0.173 4.297 4.470 0.000 0.000 0.230 78 S C 0.999 175.597 174.600 -0.003 0.000 1.035 78 S CA 1.243 59.429 58.200 -0.024 0.000 1.014 78 S CB -0.216 62.960 63.200 -0.039 0.000 0.836 78 S HN 0.767 nan 8.310 nan 0.000 0.466 82 D N 1.469 121.857 120.400 -0.020 0.000 2.347 82 D HA 0.102 4.742 4.640 0.000 0.000 0.213 82 D C 0.534 176.810 176.300 -0.041 0.000 0.985 82 D CA 0.519 54.503 54.000 -0.027 0.000 0.879 82 D CB 0.397 41.183 40.800 -0.025 0.000 0.919 82 D HN 0.420 nan 8.370 nan 0.000 0.526 83 K N 1.336 121.709 120.400 -0.046 0.000 2.355 83 K HA 0.121 4.441 4.320 0.000 0.000 0.270 83 K C 0.213 176.776 176.600 -0.062 0.000 1.003 83 K CA 0.203 56.453 56.287 -0.062 0.000 0.957 83 K CB 0.794 33.258 32.500 -0.060 0.000 0.939 83 K HN -0.012 nan 8.250 nan 0.000 0.482 84 E N 2.336 122.487 120.200 -0.082 0.000 2.044 84 E HA 0.117 4.467 4.350 0.000 0.000 0.282 84 E C -0.973 175.588 176.600 -0.064 0.000 1.031 84 E CA -0.488 55.869 56.400 -0.073 0.000 0.824 84 E CB 0.613 30.260 29.700 -0.089 0.000 1.076 84 E HN 0.126 nan 8.360 nan 0.000 0.395 85 L N 2.932 124.125 121.223 -0.051 0.000 2.289 85 L HA 0.299 4.639 4.340 0.000 0.000 0.285 85 L C 0.034 176.859 176.870 -0.075 0.000 1.049 85 L CA 0.017 54.825 54.840 -0.054 0.000 0.804 85 L CB 1.800 43.822 42.059 -0.062 0.000 1.195 85 L HN 0.384 nan 8.230 nan 0.000 0.428 86 T N 4.632 119.123 114.554 -0.106 0.000 2.779 86 T HA 0.630 4.980 4.350 0.000 0.000 0.280 86 T C -0.127 174.259 174.700 -0.523 0.000 0.987 86 T CA -0.235 61.675 62.100 -0.317 0.000 0.966 86 T CB 0.746 69.425 68.868 -0.314 0.000 0.933 86 T HN 0.238 nan 8.240 nan 0.000 0.442 87 I N 3.510 123.783 120.570 -0.495 0.000 2.330 87 I HA 0.401 4.572 4.170 0.000 0.000 0.289 87 I C -0.822 175.075 176.117 -0.367 0.000 1.001 87 I CA -0.715 60.391 61.300 -0.323 0.000 1.193 87 I CB 0.798 38.724 38.000 -0.123 0.000 1.345 87 I HN 0.492 nan 8.210 nan 0.000 0.461 88 F N 4.415 124.312 119.950 -0.087 0.000 2.404 88 F HA 0.323 4.850 4.527 0.000 0.000 0.354 88 F C 0.878 176.727 175.800 0.081 0.000 1.122 88 F CA -0.657 57.317 58.000 -0.044 0.000 1.080 88 F CB 0.694 39.594 39.000 -0.166 0.000 1.131 88 F HN 0.389 nan 8.300 nan 0.000 0.471 89 N N 3.468 122.337 118.700 0.283 0.000 3.254 89 N HA 0.184 4.924 4.740 0.000 0.000 0.308 89 N C -0.679 174.895 175.510 0.106 0.000 1.281 89 N CA 0.071 53.257 53.050 0.226 0.000 1.212 89 N CB 0.227 38.850 38.487 0.227 0.000 1.478 89 N HN 0.395 nan 8.380 nan 0.000 0.548 90 V N -2.347 117.591 119.914 0.039 0.000 3.102 90 V HA 0.740 4.860 4.120 0.000 0.000 0.312 90 V C -2.715 173.348 176.094 -0.051 0.000 1.135 90 V CA -2.802 59.524 62.300 0.043 0.000 1.022 90 V CB 2.084 33.988 31.823 0.134 0.000 1.056 90 V HN -0.100 nan 8.190 nan 0.000 0.436 91 P HA 0.077 nan 4.420 nan 0.000 0.262 91 P C 0.582 177.847 177.300 -0.058 0.000 1.182 91 P CA 0.116 63.179 63.100 -0.061 0.000 0.761 91 P CB 0.536 32.209 31.700 -0.045 0.000 0.795 92 L N 5.464 126.642 121.223 -0.074 0.000 1.970 92 L HA -0.175 4.165 4.340 0.000 0.000 0.212 92 L C 1.917 178.746 176.870 -0.067 0.000 1.071 92 L CA 1.930 56.748 54.840 -0.036 0.000 0.751 92 L CB -1.081 40.974 42.059 -0.008 0.000 0.889 92 L HN 0.359 nan 8.230 nan 0.000 0.432 93 I N -0.682 119.854 120.570 -0.057 0.000 2.163 93 I HA -0.256 3.914 4.170 0.000 0.000 0.240 93 I C 2.381 178.454 176.117 -0.074 0.000 1.081 93 I CA 1.428 62.691 61.300 -0.062 0.000 1.353 93 I CB -0.326 37.639 38.000 -0.059 0.000 1.054 93 I HN 0.266 nan 8.210 nan 0.000 0.407 94 E N 0.945 121.097 120.200 -0.079 0.000 2.106 94 E HA -0.108 4.242 4.350 0.000 0.000 0.192 94 E C 2.190 178.749 176.600 -0.068 0.000 0.984 94 E CA 1.246 57.605 56.400 -0.068 0.000 0.806 94 E CB -0.527 29.132 29.700 -0.069 0.000 0.750 94 E HN 0.514 nan 8.360 nan 0.000 0.458 95 G N 0.804 109.534 108.800 -0.117 0.000 2.414 95 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 95 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 95 G C 1.707 176.245 174.900 -0.604 0.000 1.188 95 G CA 0.905 45.896 45.100 -0.182 0.000 0.783 95 G HN 0.383 nan 8.290 nan 0.000 0.537 96 A N -0.137 122.141 122.820 -0.903 0.000 1.940 96 A HA -0.073 4.247 4.320 0.000 0.000 0.219 96 A C 2.217 179.484 177.584 -0.529 0.000 1.176 96 A CA 1.801 53.102 52.037 -1.226 0.000 0.631 96 A CB -0.707 17.861 19.000 -0.719 0.000 0.814 96 A HN 0.516 nan 8.150 nan 0.000 0.446 97 Y N 1.121 121.201 120.300 -0.366 0.000 2.145 97 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 97 Y C 2.683 178.466 175.900 -0.196 0.000 1.145 97 Y CA 2.396 60.365 58.100 -0.219 0.000 1.148 97 Y CB -0.587 37.781 38.460 -0.154 0.000 0.981 97 Y HN 0.315 nan 8.280 nan 0.000 0.507 98 T N 0.645 115.173 114.554 -0.042 0.000 2.684 98 T HA -0.249 4.101 4.350 0.000 0.000 0.267 98 T C 2.074 176.661 174.700 -0.189 0.000 1.036 98 T CA 1.646 63.692 62.100 -0.089 0.000 1.148 98 T CB -0.819 68.018 68.868 -0.051 0.000 0.863 98 T HN 0.506 nan 8.240 nan 0.000 0.436 99 A N 1.228 123.909 122.820 -0.232 0.000 1.930 99 A HA -0.061 4.259 4.320 0.000 0.000 0.217 99 A C 2.601 180.103 177.584 -0.136 0.000 1.175 99 A CA 1.849 53.794 52.037 -0.153 0.000 0.627 99 A CB -0.706 18.270 19.000 -0.040 0.000 0.815 99 A HN 0.454 nan 8.150 nan 0.000 0.443 100 S N 0.057 115.629 115.700 -0.213 0.000 2.357 100 S HA 0.031 4.501 4.470 0.000 0.000 0.221 100 S C 2.338 176.812 174.600 -0.210 0.000 1.031 100 S CA 1.049 59.142 58.200 -0.179 0.000 0.982 100 S CB -0.492 62.583 63.200 -0.207 0.000 0.853 100 S HN 0.780 nan 8.310 nan 0.000 0.458 101 A N 1.689 124.309 122.820 -0.334 0.000 1.877 101 A HA -0.017 4.303 4.320 0.000 0.000 0.216 101 A C 2.148 179.629 177.584 -0.171 0.000 1.186 101 A CA 1.203 53.057 52.037 -0.305 0.000 0.620 101 A CB -0.846 17.893 19.000 -0.436 0.000 0.822 101 A HN 0.429 nan 8.150 nan 0.000 0.443 102 L N -1.213 119.921 121.223 -0.149 0.000 2.042 102 L HA -0.190 4.150 4.340 0.000 0.000 0.210 102 L C 2.573 179.399 176.870 -0.073 0.000 1.076 102 L CA 1.233 56.015 54.840 -0.096 0.000 0.749 102 L CB -0.478 41.526 42.059 -0.090 0.000 0.893 102 L HN 0.461 nan 8.230 nan 0.000 0.432 103 L N 0.112 121.294 121.223 -0.069 0.000 2.027 103 L HA -0.207 4.133 4.340 0.000 0.000 0.206 103 L C 2.479 179.331 176.870 -0.030 0.000 1.074 103 L CA 1.769 56.588 54.840 -0.036 0.000 0.745 103 L CB -0.542 41.515 42.059 -0.002 0.000 0.898 103 L HN 0.177 nan 8.230 nan 0.000 0.433 104 E N 0.125 120.296 120.200 -0.048 0.000 2.114 104 E HA -0.240 4.110 4.350 0.000 0.000 0.199 104 E C 1.924 178.503 176.600 -0.035 0.000 1.008 104 E CA 1.769 58.144 56.400 -0.043 0.000 0.810 104 E CB -0.410 29.250 29.700 -0.066 0.000 0.739 104 E HN 0.545 nan 8.360 nan 0.000 0.456 105 A N -1.208 121.585 122.820 -0.045 0.000 2.235 105 A HA 0.343 4.663 4.320 0.000 0.000 0.208 105 A C 1.690 179.260 177.584 -0.024 0.000 1.172 105 A CA 1.035 53.050 52.037 -0.035 0.000 0.786 105 A CB -0.491 18.484 19.000 -0.043 0.000 0.804 105 A HN 0.557 nan 8.150 nan 0.000 0.479 106 G N -2.145 106.642 108.800 -0.021 0.000 2.144 106 G HA2 0.146 4.106 3.960 0.000 0.000 0.218 106 G HA3 0.146 4.106 3.960 0.000 0.000 0.218 106 G C 0.402 175.292 174.900 -0.017 0.000 0.988 106 G CA 0.128 45.221 45.100 -0.011 0.000 0.659 106 G HN 1.548 nan 8.290 nan 0.000 0.522 107 A N 0.825 123.627 122.820 -0.031 0.000 2.531 107 A HA 0.596 4.916 4.320 0.000 0.000 0.236 107 A C 1.279 178.838 177.584 -0.042 0.000 1.062 107 A CA 1.287 53.301 52.037 -0.037 0.000 0.760 107 A CB 0.021 18.991 19.000 -0.050 0.000 0.995 107 A HN 1.919 nan 8.150 nan 0.000 0.501 108 T N -0.132 114.403 114.554 -0.032 0.000 2.856 108 T HA 0.202 4.552 4.350 0.000 0.000 0.306 108 T C 0.876 175.551 174.700 -0.043 0.000 1.062 108 T CA 0.269 62.353 62.100 -0.026 0.000 1.083 108 T CB 0.148 69.021 68.868 0.007 0.000 0.984 108 T HN 0.639 nan 8.240 nan 0.000 0.542 109 F N 1.714 121.490 119.950 -0.290 0.000 2.091 109 F HA -0.060 4.467 4.527 0.000 0.000 0.299 109 F C 2.101 177.837 175.800 -0.106 0.000 1.103 109 F CA 1.821 59.631 58.000 -0.317 0.000 1.228 109 F CB -0.830 37.942 39.000 -0.381 0.000 0.984 109 F HN 0.710 nan 8.300 nan 0.000 0.477 110 E N 0.317 120.445 120.200 -0.121 0.000 2.077 110 E HA -0.124 4.226 4.350 0.000 0.000 0.193 110 E C 2.381 178.889 176.600 -0.154 0.000 0.989 110 E CA 1.486 57.777 56.400 -0.182 0.000 0.800 110 E CB -0.786 28.881 29.700 -0.054 0.000 0.746 110 E HN 0.437 nan 8.360 nan 0.000 0.452 111 A N 0.537 123.297 122.820 -0.099 0.000 1.898 111 A HA -0.136 4.184 4.320 0.000 0.000 0.216 111 A C 2.239 179.759 177.584 -0.107 0.000 1.181 111 A CA 1.101 53.088 52.037 -0.083 0.000 0.620 111 A CB -0.630 18.337 19.000 -0.056 0.000 0.819 111 A HN 0.188 nan 8.150 nan 0.000 0.442 112 I N -0.341 120.153 120.570 -0.127 0.000 2.127 112 I HA -0.314 3.856 4.170 0.000 0.000 0.241 112 I C 2.506 178.495 176.117 -0.212 0.000 1.075 112 I CA 1.788 62.999 61.300 -0.148 0.000 1.334 112 I CB -0.359 37.578 38.000 -0.105 0.000 1.040 112 I HN 0.298 nan 8.210 nan 0.000 0.405 113 K N 0.616 120.859 120.400 -0.263 0.000 2.063 113 K HA -0.220 4.100 4.320 0.000 0.000 0.208 113 K C 2.021 178.550 176.600 -0.119 0.000 1.048 113 K CA 1.592 57.758 56.287 -0.202 0.000 0.928 113 K CB -0.237 32.099 32.500 -0.272 0.000 0.713 113 K HN 0.367 nan 8.250 nan 0.000 0.442 114 E N 0.506 120.636 120.200 -0.117 0.000 2.070 114 E HA -0.240 4.110 4.350 0.000 0.000 0.197 114 E C 2.263 178.825 176.600 -0.064 0.000 1.004 114 E CA 1.218 57.574 56.400 -0.073 0.000 0.805 114 E CB 0.063 29.724 29.700 -0.065 0.000 0.744 114 E HN 0.214 nan 8.360 nan 0.000 0.451 115 Q N 0.207 119.957 119.800 -0.084 0.000 2.079 115 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 115 Q C 2.373 178.327 176.000 -0.076 0.000 0.974 115 Q CA 1.056 56.814 55.803 -0.074 0.000 0.840 115 Q CB -0.257 28.432 28.738 -0.081 0.000 0.898 115 Q HN 0.357 nan 8.270 nan 0.000 0.430 116 L N 0.869 122.018 121.223 -0.122 0.000 2.141 116 L HA -0.194 4.146 4.340 0.000 0.000 0.209 116 L C 2.207 179.071 176.870 -0.010 0.000 1.094 116 L CA 1.319 56.092 54.840 -0.113 0.000 0.763 116 L CB -0.567 41.291 42.059 -0.335 0.000 0.908 116 L HN 0.315 nan 8.230 nan 0.000 0.437 117 E N 0.443 120.646 120.200 0.005 0.000 2.160 117 E HA -0.152 4.198 4.350 0.000 0.000 0.195 117 E C 0.757 177.370 176.600 0.021 0.000 0.991 117 E CA 0.799 57.220 56.400 0.036 0.000 0.810 117 E CB -0.190 29.523 29.700 0.022 0.000 0.742 117 E HN 0.422 nan 8.360 nan 0.000 0.466 121 I N -1.703 118.896 120.570 0.048 0.000 2.785 121 I HA 0.562 4.732 4.170 0.000 0.000 0.302 121 I C -0.255 175.897 176.117 0.059 0.000 1.069 121 I CA -0.746 60.578 61.300 0.040 0.000 1.045 121 I CB 2.163 40.176 38.000 0.021 0.000 1.236 121 I HN 0.378 nan 8.210 nan 0.000 0.429 122 E N 4.928 125.159 120.200 0.053 0.000 1.802 122 E HA 0.182 4.532 4.350 0.000 0.000 0.265 122 E C -0.436 176.212 176.600 0.080 0.000 1.168 122 E CA -0.134 56.303 56.400 0.063 0.000 1.033 122 E CB 0.091 29.818 29.700 0.046 0.000 1.095 122 E HN 0.416 nan 8.360 nan 0.000 0.436 123 K N 0.000 120.475 120.400 0.125 0.000 2.780 123 K HA 0.000 4.320 4.320 0.000 0.000 0.191 123 K CA 0.000 56.393 56.287 0.177 0.000 0.838 123 K CB 0.000 32.716 32.500 0.360 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543