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 1sph_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQKTFKVTAD SGIHARPATV LVQTASKYDA DVNLEYNGKT VNLKDIMGVM DATA SEQUENCE SLGIAKGAEI TISASGADEN DALNALEETM KSEGLGE 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 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 Q N 0.781 120.573 119.800 -0.013 0.000 2.377 3 Q HA 0.854 5.195 4.340 0.001 0.000 0.279 3 Q C -1.196 174.778 176.000 -0.043 0.000 1.049 3 Q CA -0.687 55.108 55.803 -0.012 0.000 0.825 3 Q CB 2.081 30.817 28.738 -0.005 0.000 1.401 3 Q HN 0.582 nan 8.270 nan 0.000 0.404 4 K N 0.843 121.207 120.400 -0.060 0.000 2.498 4 K HA 0.639 4.959 4.320 0.001 0.000 0.254 4 K C -1.222 175.179 176.600 -0.331 0.000 0.933 4 K CA -0.654 55.499 56.287 -0.222 0.000 0.806 4 K CB 2.459 34.791 32.500 -0.279 0.000 1.301 4 K HN 0.887 nan 8.250 nan 0.000 0.432 5 T N 3.006 117.297 114.554 -0.439 0.000 2.859 5 T HA 0.610 4.960 4.350 0.001 0.000 0.281 5 T C -0.823 173.512 174.700 -0.608 0.000 1.005 5 T CA -0.310 61.592 62.100 -0.330 0.000 1.025 5 T CB 0.360 69.138 68.868 -0.151 0.000 0.977 5 T HN 0.273 nan 8.240 nan 0.000 0.458 6 F N 0.751 120.701 119.950 -0.001 0.000 2.620 6 F HA 0.569 5.097 4.527 0.000 0.000 0.320 6 F C 0.270 176.068 175.800 -0.004 0.000 1.069 6 F CA -1.237 56.759 58.000 -0.007 0.000 0.953 6 F CB 1.786 40.776 39.000 -0.017 0.000 1.322 6 F HN 0.172 nan 8.300 nan 0.000 0.479 7 K N 1.435 121.951 120.400 0.194 0.000 2.274 7 K HA 0.590 4.910 4.320 0.001 0.000 0.262 7 K C -1.347 175.306 176.600 0.087 0.000 0.961 7 K CA -0.523 55.828 56.287 0.107 0.000 0.833 7 K CB 1.775 34.317 32.500 0.071 0.000 1.102 7 K HN 0.484 nan 8.250 nan 0.000 0.436 8 V N 3.785 123.722 119.914 0.039 0.000 2.508 8 V HA 0.033 4.154 4.120 0.001 0.000 0.281 8 V C 1.316 177.413 176.094 0.005 0.000 1.041 8 V CA 0.276 62.576 62.300 0.000 0.000 1.016 8 V CB 1.088 32.882 31.823 -0.048 0.000 0.984 8 V HN 1.019 nan 8.190 nan 0.000 0.478 9 T N 1.225 115.781 114.554 0.003 0.000 3.003 9 T HA 0.343 4.694 4.350 0.001 0.000 0.261 9 T C 0.764 175.466 174.700 0.003 0.000 1.003 9 T CA 0.443 62.548 62.100 0.008 0.000 0.917 9 T CB 0.297 69.173 68.868 0.014 0.000 1.084 9 T HN 0.789 nan 8.240 nan 0.000 0.522 10 A N 2.096 124.911 122.820 -0.009 0.000 2.540 10 A HA 0.212 4.532 4.320 0.001 0.000 0.239 10 A C 1.249 178.851 177.584 0.030 0.000 1.061 10 A CA -0.076 51.963 52.037 0.002 0.000 0.758 10 A CB -0.039 18.946 19.000 -0.025 0.000 0.991 10 A HN 0.304 nan 8.150 nan 0.000 0.502 11 D N 1.475 121.904 120.400 0.047 0.000 2.144 11 D HA -0.071 4.570 4.640 0.001 0.000 0.199 11 D C 1.228 177.562 176.300 0.057 0.000 0.984 11 D CA 1.977 56.004 54.000 0.044 0.000 0.834 11 D CB 0.097 40.916 40.800 0.031 0.000 0.955 11 D HN 0.484 nan 8.370 nan 0.000 0.465 12 S N -0.113 115.663 115.700 0.127 0.000 2.583 12 S HA 0.436 4.906 4.470 0.001 0.000 0.239 12 S C 0.920 175.630 174.600 0.183 0.000 0.966 12 S CA 0.138 58.405 58.200 0.112 0.000 0.973 12 S CB 0.709 63.864 63.200 -0.074 0.000 0.794 12 S HN 0.486 nan 8.310 nan 0.000 0.463 13 G N 2.167 111.032 108.800 0.109 0.000 2.598 13 G HA2 -0.258 3.702 3.960 0.001 0.000 0.244 13 G HA3 -0.258 3.702 3.960 0.001 0.000 0.244 13 G C -0.336 174.569 174.900 0.008 0.000 1.302 13 G CA -0.539 44.580 45.100 0.032 0.000 0.903 13 G HN 0.414 nan 8.290 nan 0.000 0.575 14 I N 2.775 123.312 120.570 -0.055 0.000 2.257 14 I HA 0.326 4.497 4.170 0.001 0.000 0.290 14 I C 1.144 177.230 176.117 -0.053 0.000 1.137 14 I CA -0.398 60.835 61.300 -0.112 0.000 1.255 14 I CB -0.328 37.595 38.000 -0.129 0.000 1.485 14 I HN 0.663 nan 8.210 nan 0.000 0.534 15 H N 2.933 121.978 119.070 -0.042 0.000 2.683 15 H HA 0.629 5.185 4.556 0.000 0.000 0.276 15 H C 1.445 176.757 175.328 -0.026 0.000 1.564 15 H CA -0.200 55.830 56.048 -0.029 0.000 1.590 15 H CB 0.246 29.994 29.762 -0.024 0.000 1.692 15 H HN 0.272 nan 8.280 nan 0.000 0.871 16 A N 0.008 122.933 122.820 0.174 0.000 1.852 16 A HA -0.261 4.059 4.320 0.001 0.000 0.217 16 A C 2.422 180.004 177.584 -0.003 0.000 1.215 16 A CA 2.242 54.328 52.037 0.081 0.000 0.641 16 A CB -1.156 17.912 19.000 0.113 0.000 0.838 16 A HN 0.765 nan 8.150 nan 0.000 0.450 17 R N -0.218 120.289 120.500 0.012 0.000 2.094 17 R HA -0.139 4.202 4.340 0.001 0.000 0.239 17 R C -0.612 175.601 176.300 -0.146 0.000 1.137 17 R CA 2.104 58.170 56.100 -0.056 0.000 0.943 17 R CB -1.443 28.848 30.300 -0.015 0.000 0.850 17 R HN 0.415 nan 8.270 nan 0.000 0.433 18 P HA -0.109 nan 4.420 nan 0.000 0.215 18 P C 0.991 178.194 177.300 -0.161 0.000 1.153 18 P CA 1.951 64.902 63.100 -0.249 0.000 0.853 18 P CB -0.243 31.240 31.700 -0.361 0.000 0.788 19 A N -0.610 122.130 122.820 -0.133 0.000 1.908 19 A HA -0.179 4.141 4.320 0.001 0.000 0.218 19 A C 2.294 179.840 177.584 -0.062 0.000 1.181 19 A CA 2.491 54.478 52.037 -0.082 0.000 0.627 19 A CB -1.933 17.035 19.000 -0.053 0.000 0.818 19 A HN 0.191 nan 8.150 nan 0.000 0.445 20 T N 0.074 114.594 114.554 -0.056 0.000 2.708 20 T HA -0.151 4.200 4.350 0.001 0.000 0.266 20 T C 2.034 176.710 174.700 -0.039 0.000 1.037 20 T CA 2.168 64.246 62.100 -0.037 0.000 1.146 20 T CB -0.886 67.966 68.868 -0.027 0.000 0.865 20 T HN 0.683 nan 8.240 nan 0.000 0.435 21 V N 0.672 120.553 119.914 -0.054 0.000 2.407 21 V HA -0.112 4.008 4.120 0.001 0.000 0.248 21 V C 2.293 178.357 176.094 -0.050 0.000 1.055 21 V CA 1.510 63.780 62.300 -0.050 0.000 1.049 21 V CB -1.274 30.513 31.823 -0.059 0.000 0.662 21 V HN 0.413 nan 8.190 nan 0.000 0.455 22 L N -0.104 121.079 121.223 -0.066 0.000 1.994 22 L HA -0.094 4.247 4.340 0.001 0.000 0.208 22 L C 2.746 179.598 176.870 -0.030 0.000 1.071 22 L CA 1.657 56.460 54.840 -0.062 0.000 0.745 22 L CB -0.769 41.239 42.059 -0.084 0.000 0.892 22 L HN 0.217 nan 8.230 nan 0.000 0.431 23 V N -0.517 119.383 119.914 -0.023 0.000 2.332 23 V HA -0.290 3.830 4.120 0.001 0.000 0.248 23 V C 2.665 178.763 176.094 0.006 0.000 1.055 23 V CA 1.526 63.823 62.300 -0.006 0.000 1.038 23 V CB -0.543 31.275 31.823 -0.009 0.000 0.651 23 V HN 0.488 nan 8.190 nan 0.000 0.450 24 Q N -0.232 119.567 119.800 -0.001 0.000 2.045 24 Q HA -0.212 4.129 4.340 0.001 0.000 0.206 24 Q C 2.337 178.351 176.000 0.023 0.000 0.991 24 Q CA 2.494 58.299 55.803 0.003 0.000 0.851 24 Q CB -1.106 27.628 28.738 -0.006 0.000 0.911 24 Q HN 0.642 nan 8.270 nan 0.000 0.418 25 T N 1.451 116.027 114.554 0.037 0.000 2.737 25 T HA -0.071 4.280 4.350 0.001 0.000 0.265 25 T C 1.882 176.692 174.700 0.183 0.000 1.038 25 T CA 1.524 63.680 62.100 0.094 0.000 1.144 25 T CB -0.350 68.552 68.868 0.055 0.000 0.866 25 T HN 0.446 nan 8.240 nan 0.000 0.434 26 A N 1.418 124.311 122.820 0.121 0.000 1.978 26 A HA -0.095 4.225 4.320 0.001 0.000 0.220 26 A C 2.505 180.193 177.584 0.174 0.000 1.170 26 A CA 1.798 53.923 52.037 0.147 0.000 0.636 26 A CB -0.746 18.292 19.000 0.063 0.000 0.810 26 A HN 0.455 nan 8.150 nan 0.000 0.448 27 S N -0.296 115.461 115.700 0.095 0.000 2.474 27 S HA -0.083 4.387 4.470 0.001 0.000 0.235 27 S C 1.614 176.213 174.600 -0.003 0.000 0.997 27 S CA 1.287 59.512 58.200 0.042 0.000 0.949 27 S CB -0.122 63.087 63.200 0.016 0.000 0.766 27 S HN 0.663 nan 8.310 nan 0.000 0.517 28 K N 0.025 120.400 120.400 -0.042 0.000 2.432 28 K HA 0.076 4.396 4.320 0.001 0.000 0.196 28 K C -0.614 175.653 176.600 -0.554 0.000 1.038 28 K CA 0.513 56.626 56.287 -0.290 0.000 0.986 28 K CB 0.121 32.373 32.500 -0.412 0.000 0.782 28 K HN 0.382 nan 8.250 nan 0.000 0.485 29 Y N 0.143 120.442 120.300 -0.002 0.000 2.409 29 Y HA 0.126 4.676 4.550 0.000 0.000 0.339 29 Y C -0.057 175.844 175.900 0.002 0.000 1.033 29 Y CA -1.790 56.310 58.100 0.001 0.000 1.094 29 Y CB 1.127 39.589 38.460 0.003 0.000 1.210 29 Y HN -0.144 nan 8.280 nan 0.000 0.456 30 D N 2.495 122.981 120.400 0.142 0.000 2.508 30 D HA 0.506 5.147 4.640 0.001 0.000 0.224 30 D C -1.012 175.351 176.300 0.104 0.000 1.171 30 D CA 0.234 54.286 54.000 0.086 0.000 1.006 30 D CB -0.445 40.385 40.800 0.050 0.000 1.073 30 D HN 0.668 nan 8.370 nan 0.000 0.513 31 A N 2.854 125.733 122.820 0.098 0.000 2.565 31 A HA 0.343 4.664 4.320 0.001 0.000 0.298 31 A C -1.186 176.431 177.584 0.055 0.000 1.062 31 A CA -0.987 51.091 52.037 0.069 0.000 0.723 31 A CB 1.072 20.108 19.000 0.061 0.000 1.282 31 A HN 0.262 nan 8.150 nan 0.000 0.400 32 D N 1.438 121.859 120.400 0.036 0.000 2.339 32 D HA 0.421 5.061 4.640 0.001 0.000 0.256 32 D C -0.361 175.955 176.300 0.027 0.000 1.214 32 D CA 0.601 54.620 54.000 0.031 0.000 0.877 32 D CB 0.877 41.691 40.800 0.024 0.000 1.111 32 D HN 0.300 nan 8.370 nan 0.000 0.478 33 V N 4.848 124.779 119.914 0.029 0.000 2.347 33 V HA 0.383 4.503 4.120 0.001 0.000 0.280 33 V C 0.066 176.174 176.094 0.023 0.000 1.021 33 V CA -0.817 61.497 62.300 0.023 0.000 0.847 33 V CB 1.015 32.853 31.823 0.025 0.000 0.990 33 V HN 0.481 nan 8.190 nan 0.000 0.444 34 N N 3.756 122.471 118.700 0.024 0.000 2.314 34 N HA 0.695 5.435 4.740 0.001 0.000 0.304 34 N C -1.150 174.383 175.510 0.037 0.000 1.073 34 N CA -0.632 52.435 53.050 0.029 0.000 0.822 34 N CB 2.564 41.069 38.487 0.029 0.000 1.280 34 N HN 0.640 nan 8.380 nan 0.000 0.489 35 L N 1.289 122.536 121.223 0.039 0.000 2.313 35 L HA 0.467 4.808 4.340 0.001 0.000 0.283 35 L C -0.805 176.107 176.870 0.070 0.000 1.013 35 L CA -0.413 54.458 54.840 0.051 0.000 0.816 35 L CB 1.097 43.176 42.059 0.033 0.000 1.236 35 L HN 0.594 nan 8.230 nan 0.000 0.419 36 E N 4.261 124.516 120.200 0.091 0.000 2.210 36 E HA 0.264 4.614 4.350 0.001 0.000 0.266 36 E C -2.231 174.481 176.600 0.187 0.000 0.883 36 E CA -0.644 55.823 56.400 0.111 0.000 0.761 36 E CB 2.108 31.852 29.700 0.072 0.000 1.156 36 E HN 0.542 nan 8.360 nan 0.000 0.412 37 Y N 4.761 125.074 120.300 0.022 0.000 2.361 37 Y HA 0.254 4.804 4.550 0.000 0.000 0.328 37 Y C -0.877 175.032 175.900 0.016 0.000 1.044 37 Y CA -1.412 56.701 58.100 0.022 0.000 1.085 37 Y CB 0.805 39.278 38.460 0.021 0.000 1.194 37 Y HN 0.710 nan 8.280 nan 0.000 0.438 38 N N 3.931 122.474 118.700 -0.261 0.000 2.727 38 N HA -0.181 4.559 4.740 0.001 0.000 0.249 38 N C 1.053 176.476 175.510 -0.146 0.000 1.048 38 N CA 1.829 54.692 53.050 -0.313 0.000 0.714 38 N CB -1.327 36.836 38.487 -0.540 0.000 0.959 38 N HN 1.514 nan 8.380 nan 0.000 0.544 39 G N -1.620 107.143 108.800 -0.062 0.000 2.212 39 G HA2 -0.391 3.569 3.960 0.001 0.000 0.266 39 G HA3 -0.391 3.569 3.960 0.001 0.000 0.266 39 G C 0.076 174.966 174.900 -0.017 0.000 0.978 39 G CA 0.956 46.035 45.100 -0.035 0.000 0.632 39 G HN 0.546 nan 8.290 nan 0.000 0.537 40 K N 1.247 121.640 120.400 -0.011 0.000 2.211 40 K HA 0.561 4.881 4.320 0.001 0.000 0.275 40 K C -0.416 176.213 176.600 0.048 0.000 1.024 40 K CA -0.128 56.170 56.287 0.018 0.000 0.887 40 K CB 1.310 33.829 32.500 0.031 0.000 1.084 40 K HN 0.115 nan 8.250 nan 0.000 0.463 41 T N 1.868 116.446 114.554 0.040 0.000 2.829 41 T HA 0.481 4.832 4.350 0.001 0.000 0.280 41 T C -0.608 174.115 174.700 0.039 0.000 0.999 41 T CA -0.839 61.288 62.100 0.044 0.000 0.983 41 T CB 1.314 70.202 68.868 0.033 0.000 0.968 41 T HN 0.398 nan 8.240 nan 0.000 0.446 42 V N 0.716 120.654 119.914 0.041 0.000 2.962 42 V HA 0.645 4.765 4.120 0.001 0.000 0.313 42 V C -0.225 175.885 176.094 0.027 0.000 1.099 42 V CA -1.268 61.051 62.300 0.032 0.000 0.971 42 V CB 2.102 33.945 31.823 0.033 0.000 1.028 42 V HN 0.831 nan 8.190 nan 0.000 0.430 43 N N 1.363 120.077 118.700 0.022 0.000 2.497 43 N HA 0.104 4.845 4.740 0.001 0.000 0.268 43 N C 0.329 175.849 175.510 0.017 0.000 1.171 43 N CA -0.307 52.755 53.050 0.020 0.000 0.948 43 N CB 1.511 40.009 38.487 0.018 0.000 1.069 43 N HN 0.837 nan 8.380 nan 0.000 0.460 44 L N 4.495 125.728 121.223 0.017 0.000 2.492 44 L HA 0.116 4.456 4.340 0.001 0.000 0.223 44 L C 1.412 178.287 176.870 0.010 0.000 1.132 44 L CA 1.282 56.129 54.840 0.011 0.000 0.850 44 L CB -0.169 41.895 42.059 0.009 0.000 0.966 44 L HN 0.538 nan 8.230 nan 0.000 0.454 45 K N -0.490 119.919 120.400 0.016 0.000 2.522 45 K HA 0.048 4.368 4.320 0.001 0.000 0.194 45 K C -0.341 176.266 176.600 0.010 0.000 1.026 45 K CA 0.092 56.389 56.287 0.016 0.000 1.119 45 K CB 0.038 32.552 32.500 0.023 0.000 0.856 45 K HN 0.220 nan 8.250 nan 0.000 0.513 46 D N 0.151 120.556 120.400 0.008 0.000 2.593 46 D HA 0.118 4.758 4.640 0.001 0.000 0.251 46 D C 0.750 177.051 176.300 0.003 0.000 1.140 46 D CA -0.578 53.426 54.000 0.006 0.000 0.855 46 D CB 1.120 41.925 40.800 0.009 0.000 1.267 46 D HN 0.002 nan 8.370 nan 0.000 0.532 47 I N 1.279 121.850 120.570 0.000 0.000 2.676 47 I HA -0.053 4.117 4.170 0.001 0.000 0.259 47 I C 1.601 177.720 176.117 0.002 0.000 1.194 47 I CA 0.478 61.777 61.300 -0.003 0.000 1.473 47 I CB -0.338 37.659 38.000 -0.005 0.000 1.096 47 I HN 0.334 nan 8.210 nan 0.000 0.443 48 M N 2.199 121.802 119.600 0.006 0.000 2.115 48 M HA -0.085 4.396 4.480 0.001 0.000 0.258 48 M C 2.403 178.711 176.300 0.013 0.000 1.071 48 M CA 2.081 57.387 55.300 0.009 0.000 1.100 48 M CB -2.154 30.452 32.600 0.010 0.000 1.292 48 M HN 0.424 nan 8.290 nan 0.000 0.415 49 G N -0.986 107.822 108.800 0.014 0.000 2.448 49 G HA2 -0.016 3.944 3.960 0.001 0.000 0.219 49 G HA3 -0.016 3.944 3.960 0.001 0.000 0.219 49 G C 1.601 176.513 174.900 0.020 0.000 1.127 49 G CA 0.980 46.091 45.100 0.019 0.000 0.766 49 G HN 0.382 nan 8.290 nan 0.000 0.552 50 V N 1.573 121.493 119.914 0.010 0.000 2.295 50 V HA -0.220 3.900 4.120 0.001 0.000 0.246 50 V C 2.957 179.052 176.094 0.003 0.000 1.049 50 V CA 1.829 64.130 62.300 0.001 0.000 1.024 50 V CB -0.496 31.316 31.823 -0.017 0.000 0.648 50 V HN 0.290 nan 8.190 nan 0.000 0.447 51 M N 1.026 120.629 119.600 0.006 0.000 2.106 51 M HA -0.186 4.294 4.480 0.001 0.000 0.259 51 M C 2.594 178.908 176.300 0.023 0.000 1.068 51 M CA 2.369 57.677 55.300 0.013 0.000 1.100 51 M CB -1.496 31.114 32.600 0.015 0.000 1.351 51 M HN 0.658 nan 8.290 nan 0.000 0.404 52 S N 0.865 116.581 115.700 0.026 0.000 2.383 52 S HA -0.127 4.343 4.470 0.001 0.000 0.229 52 S C 1.957 176.590 174.600 0.054 0.000 1.030 52 S CA 1.035 59.257 58.200 0.035 0.000 1.002 52 S CB -0.617 62.602 63.200 0.030 0.000 0.829 52 S HN 0.536 nan 8.310 nan 0.000 0.467 53 L N 1.043 122.307 121.223 0.068 0.000 2.201 53 L HA 0.099 4.440 4.340 0.001 0.000 0.212 53 L C 1.850 178.796 176.870 0.126 0.000 1.105 53 L CA 0.590 55.506 54.840 0.127 0.000 0.775 53 L CB -1.340 40.801 42.059 0.138 0.000 0.913 53 L HN 0.656 nan 8.230 nan 0.000 0.440 54 G N 1.474 110.307 108.800 0.055 0.000 2.350 54 G HA2 -0.290 3.671 3.960 0.001 0.000 0.298 54 G HA3 -0.290 3.671 3.960 0.001 0.000 0.298 54 G C -0.040 174.856 174.900 -0.006 0.000 1.037 54 G CA -0.113 45.013 45.100 0.043 0.000 1.074 54 G HN 0.311 nan 8.290 nan 0.000 0.511 55 I N 0.892 121.380 120.570 -0.136 0.000 2.396 55 I HA 0.486 4.656 4.170 0.001 0.000 0.289 55 I C 0.999 177.005 176.117 -0.184 0.000 1.056 55 I CA 0.120 61.208 61.300 -0.353 0.000 1.365 55 I CB 1.091 38.823 38.000 -0.448 0.000 1.407 55 I HN 0.428 nan 8.210 nan 0.000 0.509 56 A N 6.793 129.529 122.820 -0.141 0.000 2.263 56 A HA 0.461 4.781 4.320 0.001 0.000 0.318 56 A C 0.005 177.564 177.584 -0.041 0.000 1.111 56 A CA -0.753 51.255 52.037 -0.047 0.000 0.901 56 A CB 0.622 19.625 19.000 0.005 0.000 1.280 56 A HN 0.707 nan 8.150 nan 0.000 0.503 57 K N -0.829 119.566 120.400 -0.008 0.000 2.469 57 K HA 0.316 4.636 4.320 0.001 0.000 0.274 57 K C 1.155 177.759 176.600 0.007 0.000 0.983 57 K CA 1.396 57.683 56.287 -0.001 0.000 0.974 57 K CB -0.046 32.461 32.500 0.012 0.000 0.913 57 K HN 1.643 nan 8.250 nan 0.000 0.493 58 G N 1.351 110.159 108.800 0.012 0.000 2.225 58 G HA2 -0.295 3.665 3.960 0.001 0.000 0.254 58 G HA3 -0.295 3.665 3.960 0.001 0.000 0.254 58 G C 0.150 175.075 174.900 0.041 0.000 0.988 58 G CA 0.144 45.260 45.100 0.028 0.000 0.625 58 G HN 0.935 nan 8.290 nan 0.000 0.527 59 A N 0.016 122.849 122.820 0.022 0.000 2.366 59 A HA 0.652 4.972 4.320 0.001 0.000 0.249 59 A C 0.277 177.902 177.584 0.067 0.000 1.084 59 A CA 0.348 52.419 52.037 0.057 0.000 0.794 59 A CB 0.392 19.323 19.000 -0.115 0.000 1.034 59 A HN 0.454 nan 8.150 nan 0.000 0.491 60 E N -0.238 120.047 120.200 0.141 0.000 2.183 60 E HA 0.564 4.914 4.350 0.001 0.000 0.271 60 E C -0.870 175.834 176.600 0.172 0.000 0.919 60 E CA -0.316 56.158 56.400 0.124 0.000 0.781 60 E CB 1.691 31.452 29.700 0.102 0.000 1.140 60 E HN 0.617 nan 8.360 nan 0.000 0.402 61 I N -1.318 119.339 120.570 0.145 0.000 2.865 61 I HA 0.567 4.737 4.170 0.001 0.000 0.302 61 I C -0.626 175.589 176.117 0.163 0.000 1.140 61 I CA -0.737 60.660 61.300 0.161 0.000 1.021 61 I CB 2.482 40.540 38.000 0.097 0.000 1.233 61 I HN 0.167 nan 8.210 nan 0.000 0.427 62 T N 5.407 120.043 114.554 0.137 0.000 2.824 62 T HA 0.643 4.993 4.350 0.001 0.000 0.280 62 T C -0.276 174.506 174.700 0.137 0.000 0.995 62 T CA -0.286 61.879 62.100 0.109 0.000 1.009 62 T CB 1.310 70.214 68.868 0.060 0.000 0.955 62 T HN 0.389 nan 8.240 nan 0.000 0.452 63 I N 3.050 123.726 120.570 0.177 0.000 2.404 63 I HA 0.457 4.627 4.170 0.001 0.000 0.293 63 I C 0.281 176.454 176.117 0.093 0.000 0.992 63 I CA -0.568 60.822 61.300 0.151 0.000 1.149 63 I CB 1.741 39.874 38.000 0.222 0.000 1.315 63 I HN 0.670 nan 8.210 nan 0.000 0.446 64 S N 4.799 120.532 115.700 0.056 0.000 2.599 64 S HA 0.954 5.424 4.470 0.001 0.000 0.294 64 S C -0.757 173.855 174.600 0.019 0.000 1.094 64 S CA -0.737 57.481 58.200 0.031 0.000 0.931 64 S CB 2.481 65.695 63.200 0.024 0.000 1.093 64 S HN 0.771 nan 8.310 nan 0.000 0.488 65 A N 1.076 123.900 122.820 0.006 0.000 2.515 65 A HA 0.891 5.212 4.320 0.001 0.000 0.298 65 A C -0.545 177.039 177.584 0.001 0.000 1.059 65 A CA -0.547 51.489 52.037 -0.003 0.000 0.698 65 A CB 1.559 20.540 19.000 -0.031 0.000 1.289 65 A HN 1.994 nan 8.150 nan 0.000 0.404 66 S N 0.648 116.353 115.700 0.008 0.000 2.603 66 S HA 0.898 5.368 4.470 0.001 0.000 0.274 66 S C -0.201 174.408 174.600 0.017 0.000 1.168 66 S CA 0.188 58.394 58.200 0.010 0.000 0.963 66 S CB 1.006 64.212 63.200 0.009 0.000 1.078 66 S HN 2.784 nan 8.310 nan 0.000 0.477 67 G N 1.408 110.218 108.800 0.017 0.000 2.350 67 G HA2 0.555 4.515 3.960 0.001 0.000 0.282 67 G HA3 0.555 4.515 3.960 0.001 0.000 0.282 67 G C 0.564 175.480 174.900 0.026 0.000 1.314 67 G CA -0.137 44.977 45.100 0.023 0.000 0.915 67 G HN 1.586 nan 8.290 nan 0.000 0.499 68 A N -0.878 121.961 122.820 0.033 0.000 1.892 68 A HA 0.056 4.376 4.320 0.001 0.000 0.218 68 A C 1.593 179.204 177.584 0.044 0.000 1.188 68 A CA 2.789 54.847 52.037 0.034 0.000 0.631 68 A CB -0.337 18.683 19.000 0.034 0.000 0.822 68 A HN 0.534 nan 8.150 nan 0.000 0.447 69 D N -0.880 119.560 120.400 0.067 0.000 2.460 69 D HA 0.105 4.745 4.640 0.001 0.000 0.229 69 D C 1.619 177.943 176.300 0.041 0.000 1.170 69 D CA 0.449 54.507 54.000 0.096 0.000 0.827 69 D CB -0.071 40.857 40.800 0.214 0.000 0.973 69 D HN 0.783 nan 8.370 nan 0.000 0.496 70 E N -0.378 119.828 120.200 0.010 0.000 2.110 70 E HA -0.200 4.151 4.350 0.001 0.000 0.193 70 E C 1.203 177.767 176.600 -0.060 0.000 0.988 70 E CA 0.813 57.196 56.400 -0.029 0.000 0.804 70 E CB -0.045 29.648 29.700 -0.012 0.000 0.745 70 E HN 0.031 nan 8.360 nan 0.000 0.458 71 N N 1.437 120.114 118.700 -0.038 0.000 2.106 71 N HA -0.142 4.598 4.740 0.001 0.000 0.188 71 N C 1.268 176.732 175.510 -0.077 0.000 1.029 71 N CA 1.747 54.772 53.050 -0.042 0.000 0.848 71 N CB -0.401 38.076 38.487 -0.016 0.000 1.007 71 N HN 0.283 nan 8.380 nan 0.000 0.423 72 D N 0.777 121.133 120.400 -0.074 0.000 2.144 72 D HA -0.013 4.628 4.640 0.001 0.000 0.199 72 D C 1.938 177.969 176.300 -0.449 0.000 0.984 72 D CA 1.248 55.178 54.000 -0.115 0.000 0.834 72 D CB -0.092 40.738 40.800 0.050 0.000 0.955 72 D HN 0.254 nan 8.370 nan 0.000 0.465 73 A N 0.428 122.861 122.820 -0.645 0.000 1.865 73 A HA -0.169 4.152 4.320 0.001 0.000 0.217 73 A C 2.068 179.358 177.584 -0.490 0.000 1.191 73 A CA 1.124 52.562 52.037 -0.999 0.000 0.623 73 A CB -0.945 17.765 19.000 -0.484 0.000 0.826 73 A HN 0.265 nan 8.150 nan 0.000 0.444 74 L N 0.382 121.459 121.223 -0.243 0.000 2.083 74 L HA -0.175 4.165 4.340 0.001 0.000 0.209 74 L C 1.889 178.719 176.870 -0.067 0.000 1.083 74 L CA 2.361 57.139 54.840 -0.103 0.000 0.752 74 L CB -0.758 41.277 42.059 -0.040 0.000 0.899 74 L HN 0.502 nan 8.230 nan 0.000 0.433 75 N N -1.022 117.621 118.700 -0.095 0.000 2.244 75 N HA -0.123 4.617 4.740 0.001 0.000 0.183 75 N C 1.806 177.290 175.510 -0.043 0.000 1.016 75 N CA 0.961 53.986 53.050 -0.041 0.000 0.866 75 N CB -0.190 38.281 38.487 -0.028 0.000 0.980 75 N HN 0.495 nan 8.380 nan 0.000 0.430 76 A N 0.843 123.596 122.820 -0.112 0.000 1.897 76 A HA -0.029 4.291 4.320 0.001 0.000 0.215 76 A C 2.083 179.637 177.584 -0.050 0.000 1.181 76 A CA 0.839 52.843 52.037 -0.055 0.000 0.620 76 A CB -0.627 18.353 19.000 -0.032 0.000 0.821 76 A HN 0.163 nan 8.150 nan 0.000 0.443 77 L N -0.489 120.680 121.223 -0.090 0.000 2.083 77 L HA -0.218 4.123 4.340 0.001 0.000 0.209 77 L C 2.654 179.434 176.870 -0.151 0.000 1.083 77 L CA 1.892 56.669 54.840 -0.106 0.000 0.752 77 L CB -0.380 41.619 42.059 -0.100 0.000 0.899 77 L HN 0.688 nan 8.230 nan 0.000 0.433 78 E N -0.180 119.999 120.200 -0.035 0.000 2.152 78 E HA -0.203 4.147 4.350 0.001 0.000 0.192 78 E C 1.895 178.491 176.600 -0.007 0.000 0.983 78 E CA 0.739 57.162 56.400 0.038 0.000 0.818 78 E CB 0.178 30.028 29.700 0.250 0.000 0.758 78 E HN 0.371 nan 8.360 nan 0.000 0.467 79 E N 0.406 120.600 120.200 -0.011 0.000 2.047 79 E HA -0.114 4.236 4.350 0.001 0.000 0.191 79 E C 2.186 178.764 176.600 -0.038 0.000 0.987 79 E CA 1.567 57.962 56.400 -0.009 0.000 0.799 79 E CB -0.541 29.162 29.700 0.005 0.000 0.752 79 E HN 0.270 nan 8.360 nan 0.000 0.449 80 T N 1.848 116.366 114.554 -0.060 0.000 2.720 80 T HA -0.142 4.208 4.350 0.001 0.000 0.268 80 T C 1.878 176.505 174.700 -0.121 0.000 1.037 80 T CA 1.208 63.261 62.100 -0.077 0.000 1.144 80 T CB -0.092 68.729 68.868 -0.079 0.000 0.864 80 T HN 0.055 nan 8.240 nan 0.000 0.444 81 M N 1.395 120.872 119.600 -0.206 0.000 2.106 81 M HA -0.102 4.378 4.480 0.001 0.000 0.259 81 M C 2.127 178.344 176.300 -0.138 0.000 1.068 81 M CA 1.679 56.815 55.300 -0.273 0.000 1.100 81 M CB -0.816 31.425 32.600 -0.599 0.000 1.351 81 M HN 0.347 nan 8.290 nan 0.000 0.404 82 K N -1.250 119.105 120.400 -0.075 0.000 2.021 82 K HA 0.027 4.347 4.320 0.001 0.000 0.205 82 K C 2.233 178.820 176.600 -0.023 0.000 1.047 82 K CA 1.288 57.562 56.287 -0.021 0.000 0.943 82 K CB -0.588 31.923 32.500 0.019 0.000 0.725 82 K HN 0.129 nan 8.250 nan 0.000 0.439 83 S N 1.317 117.001 115.700 -0.027 0.000 2.382 83 S HA -0.081 4.390 4.470 0.001 0.000 0.228 83 S C 1.462 176.044 174.600 -0.029 0.000 1.027 83 S CA 1.191 59.378 58.200 -0.022 0.000 0.991 83 S CB -0.044 63.145 63.200 -0.019 0.000 0.823 83 S HN 0.267 nan 8.310 nan 0.000 0.469 84 E N 0.189 120.361 120.200 -0.046 0.000 2.479 84 E HA 0.198 4.549 4.350 0.001 0.000 0.193 84 E C 1.020 177.590 176.600 -0.050 0.000 1.049 84 E CA 0.335 56.704 56.400 -0.050 0.000 0.870 84 E CB -0.398 29.264 29.700 -0.063 0.000 0.944 84 E HN 0.464 nan 8.360 nan 0.000 0.492 85 G N 2.107 110.881 108.800 -0.043 0.000 2.350 85 G HA2 -0.275 3.685 3.960 0.001 0.000 0.298 85 G HA3 -0.275 3.685 3.960 0.001 0.000 0.298 85 G C 0.646 175.519 174.900 -0.046 0.000 1.037 85 G CA 0.609 45.690 45.100 -0.032 0.000 1.074 85 G HN 0.336 nan 8.290 nan 0.000 0.511 86 L N -0.957 120.223 121.223 -0.072 0.000 2.388 86 L HA 0.534 4.874 4.340 0.001 0.000 0.209 86 L C 1.606 178.432 176.870 -0.074 0.000 1.061 86 L CA 0.862 55.646 54.840 -0.094 0.000 0.834 86 L CB 0.120 42.091 42.059 -0.147 0.000 1.029 86 L HN 0.700 nan 8.230 nan 0.000 0.473 87 G N -0.195 108.568 108.800 -0.062 0.000 2.428 87 G HA2 0.461 4.421 3.960 0.001 0.000 0.304 87 G HA3 0.461 4.421 3.960 0.001 0.000 0.304 87 G C -1.937 173.001 174.900 0.064 0.000 1.303 87 G CA -0.199 44.901 45.100 0.001 0.000 0.825 87 G HN 0.070 nan 8.290 nan 0.000 0.484 88 E N 0.000 120.309 120.200 0.182 0.000 2.725 88 E HA 0.000 4.350 4.350 0.001 0.000 0.291 88 E CA 0.000 56.536 56.400 0.227 0.000 0.976 88 E CB 0.000 29.763 29.700 0.105 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440