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 2p92_1_B DATA FIRST_RESID -8 DATA SEQUENCE SGLVPRGSHX ITVDITVNDE GKVTDVIXDG HAXXXXXXXX XVCAGASAVL DATA SEQUENCE FGSVNAIIGL TSERPDINYD DNGGHFHIRS VDTNNDEAQL ILQTXLVSLQ DATA SEQUENCE TIEEEYNENI RLNYK 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.610 174.600 0.017 0.000 1.055 -8 S CA 0.000 58.212 58.200 0.020 0.000 1.107 -8 S CB 0.000 63.212 63.200 0.021 0.000 0.593 -7 G N 1.950 110.761 108.800 0.019 0.000 2.184 -7 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 -7 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 -7 G C 0.607 175.515 174.900 0.014 0.000 0.975 -7 G CA 0.560 45.669 45.100 0.015 0.000 0.642 -7 G HN 0.714 nan 8.290 nan 0.000 0.536 -6 L N 0.011 121.244 121.223 0.017 0.000 2.375 -6 L HA 0.322 4.662 4.340 0.000 0.000 0.215 -6 L C 1.322 178.202 176.870 0.017 0.000 1.108 -6 L CA 1.101 55.950 54.840 0.015 0.000 0.830 -6 L CB 0.195 42.263 42.059 0.015 0.000 0.959 -6 L HN 0.435 nan 8.230 nan 0.000 0.457 -5 V N -4.481 115.445 119.914 0.021 0.000 2.962 -5 V HA 0.596 4.716 4.120 0.000 0.000 0.313 -5 V C -2.609 173.492 176.094 0.012 0.000 1.099 -5 V CA -2.208 60.104 62.300 0.021 0.000 0.971 -5 V CB 1.228 33.072 31.823 0.036 0.000 1.028 -5 V HN -0.152 nan 8.190 nan 0.000 0.430 -4 P HA 0.315 nan 4.420 nan 0.000 0.269 -4 P C 0.248 177.532 177.300 -0.026 0.000 1.209 -4 P CA -0.180 62.915 63.100 -0.008 0.000 0.776 -4 P CB 0.911 32.605 31.700 -0.009 0.000 0.876 -3 R N 1.521 122.003 120.500 -0.030 0.000 2.159 -3 R HA -0.060 4.280 4.340 0.000 0.000 0.237 -3 R C 1.914 178.139 176.300 -0.124 0.000 1.131 -3 R CA 1.713 57.779 56.100 -0.056 0.000 0.982 -3 R CB -0.710 29.575 30.300 -0.025 0.000 0.868 -3 R HN 0.653 nan 8.270 nan 0.000 0.453 -2 G N -0.522 108.223 108.800 -0.092 0.000 3.591 -2 G HA2 -0.005 3.955 3.960 0.000 0.000 0.282 -2 G HA3 -0.005 3.955 3.960 0.000 0.000 0.282 -2 G C 0.884 175.718 174.900 -0.110 0.000 1.238 -2 G CA 0.077 45.112 45.100 -0.109 0.000 0.993 -2 G HN 0.319 nan 8.290 nan 0.000 0.542 -1 S N 0.299 115.920 115.700 -0.131 0.000 2.357 -1 S HA -0.019 4.451 4.470 0.000 0.000 0.221 -1 S C 1.120 175.713 174.600 -0.012 0.000 1.031 -1 S CA 0.878 59.050 58.200 -0.047 0.000 0.982 -1 S CB -0.318 62.892 63.200 0.017 0.000 0.853 -1 S HN 0.695 nan 8.310 nan 0.000 0.458 3 T N 4.793 119.351 114.554 0.008 0.000 2.823 3 T HA 0.669 5.019 4.350 0.000 0.000 0.279 3 T C -0.518 174.172 174.700 -0.018 0.000 0.998 3 T CA -0.634 61.463 62.100 -0.004 0.000 0.994 3 T CB 2.157 71.028 68.868 0.004 0.000 0.960 3 T HN 0.237 nan 8.240 nan 0.000 0.448 4 V N 3.380 123.267 119.914 -0.045 0.000 2.409 4 V HA 0.340 4.460 4.120 0.000 0.000 0.290 4 V C -0.746 175.281 176.094 -0.112 0.000 1.017 4 V CA -1.010 61.246 62.300 -0.074 0.000 0.841 4 V CB 1.647 33.410 31.823 -0.099 0.000 1.003 4 V HN 0.833 nan 8.190 nan 0.000 0.426 5 D N 5.154 125.502 120.400 -0.086 0.000 2.274 5 D HA 0.581 5.221 4.640 0.000 0.000 0.239 5 D C -0.430 175.787 176.300 -0.138 0.000 1.104 5 D CA 0.065 54.001 54.000 -0.108 0.000 0.840 5 D CB 2.409 43.174 40.800 -0.058 0.000 1.100 5 D HN 0.374 nan 8.370 nan 0.000 0.477 6 I N 1.461 121.890 120.570 -0.235 0.000 2.436 6 I HA 0.191 4.361 4.170 0.000 0.000 0.289 6 I C 0.001 176.061 176.117 -0.095 0.000 1.010 6 I CA -0.413 60.748 61.300 -0.233 0.000 1.098 6 I CB 1.997 39.670 38.000 -0.545 0.000 1.266 6 I HN 0.012 nan 8.210 nan 0.000 0.434 7 T N 5.592 120.140 114.554 -0.010 0.000 2.791 7 T HA 0.523 4.873 4.350 0.000 0.000 0.288 7 T C -0.357 174.381 174.700 0.063 0.000 0.999 7 T CA -0.507 61.614 62.100 0.036 0.000 0.952 7 T CB 1.510 70.396 68.868 0.029 0.000 0.938 7 T HN 0.162 nan 8.240 nan 0.000 0.444 8 V N 5.124 125.090 119.914 0.087 0.000 2.448 8 V HA 0.420 4.541 4.120 0.000 0.000 0.295 8 V C 0.273 176.403 176.094 0.060 0.000 1.025 8 V CA -1.206 61.144 62.300 0.083 0.000 0.859 8 V CB 1.439 33.330 31.823 0.113 0.000 0.988 8 V HN 0.952 nan 8.190 nan 0.000 0.431 9 N N 2.826 121.553 118.700 0.046 0.000 2.364 9 N HA 0.132 4.872 4.740 0.000 0.000 0.264 9 N C 0.448 175.976 175.510 0.030 0.000 1.263 9 N CA -0.522 52.549 53.050 0.036 0.000 0.959 9 N CB 0.400 38.905 38.487 0.030 0.000 1.204 9 N HN 0.454 nan 8.380 nan 0.000 0.550 10 D N -0.713 119.701 120.400 0.024 0.000 2.310 10 D HA -0.092 4.548 4.640 0.000 0.000 0.212 10 D C 0.480 176.790 176.300 0.016 0.000 0.965 10 D CA 0.970 54.981 54.000 0.019 0.000 0.879 10 D CB -0.038 40.771 40.800 0.015 0.000 0.921 10 D HN 0.671 nan 8.370 nan 0.000 0.510 11 E N -0.458 119.752 120.200 0.018 0.000 2.479 11 E HA 0.193 4.544 4.350 0.000 0.000 0.193 11 E C 1.039 177.650 176.600 0.018 0.000 1.049 11 E CA 0.184 56.593 56.400 0.016 0.000 0.870 11 E CB 0.447 30.156 29.700 0.015 0.000 0.944 11 E HN 0.217 nan 8.360 nan 0.000 0.492 12 G N 2.206 111.019 108.800 0.023 0.000 2.136 12 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 12 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 12 G C 0.001 174.920 174.900 0.032 0.000 0.989 12 G CA 0.009 45.124 45.100 0.026 0.000 0.682 12 G HN -0.030 nan 8.290 nan 0.000 0.522 13 K N 0.311 120.731 120.400 0.033 0.000 2.130 13 K HA 0.586 4.906 4.320 0.000 0.000 0.268 13 K C 0.428 177.055 176.600 0.044 0.000 0.983 13 K CA -0.842 55.466 56.287 0.035 0.000 0.893 13 K CB 2.147 34.663 32.500 0.028 0.000 1.066 13 K HN 0.098 nan 8.250 nan 0.000 0.450 14 V N 3.331 123.273 119.914 0.047 0.000 2.415 14 V HA -0.010 4.110 4.120 0.000 0.000 0.267 14 V C 1.677 177.798 176.094 0.046 0.000 1.042 14 V CA 0.246 62.578 62.300 0.054 0.000 1.000 14 V CB 0.196 32.051 31.823 0.054 0.000 1.015 14 V HN 0.964 nan 8.190 nan 0.000 0.478 15 T N 0.616 115.201 114.554 0.051 0.000 3.039 15 T HA 0.161 4.511 4.350 0.000 0.000 0.250 15 T C 0.223 174.967 174.700 0.073 0.000 1.052 15 T CA 0.203 62.334 62.100 0.051 0.000 1.125 15 T CB 0.184 69.082 68.868 0.049 0.000 0.908 15 T HN 0.603 nan 8.240 nan 0.000 0.473 16 D N -0.340 120.113 120.400 0.088 0.000 2.947 16 D HA 0.643 5.284 4.640 0.000 0.000 0.224 16 D C -1.748 174.613 176.300 0.102 0.000 1.230 16 D CA -0.506 53.584 54.000 0.150 0.000 0.871 16 D CB 2.818 43.724 40.800 0.175 0.000 1.671 16 D HN 0.082 nan 8.370 nan 0.000 0.507 17 V N 2.678 122.682 119.914 0.150 0.000 2.623 17 V HA 0.559 4.679 4.120 0.000 0.000 0.304 17 V C -0.423 175.767 176.094 0.160 0.000 1.054 17 V CA -0.492 61.861 62.300 0.089 0.000 0.882 17 V CB 1.447 33.304 31.823 0.057 0.000 1.002 17 V HN 0.504 nan 8.190 nan 0.000 0.424 21 G N 1.547 110.331 108.800 -0.027 0.000 2.232 21 G HA2 -0.306 3.654 3.960 0.000 0.000 0.226 21 G HA3 -0.306 3.654 3.960 0.000 0.000 0.226 21 G C 1.097 175.982 174.900 -0.025 0.000 0.996 21 G CA 0.701 45.784 45.100 -0.028 0.000 0.626 21 G HN 0.847 nan 8.290 nan 0.000 0.509 22 H N 0.582 119.630 119.070 -0.038 0.000 2.495 22 H HA 0.596 5.153 4.556 0.001 0.000 0.287 22 H C 1.373 176.696 175.328 -0.007 0.000 1.033 22 H CA 1.423 57.450 56.048 -0.034 0.000 1.307 22 H CB -0.477 29.240 29.762 -0.076 0.000 1.401 22 H HN 0.975 nan 8.280 nan 0.000 0.555 34 C N 1.918 121.175 119.300 -0.071 0.000 2.453 34 C HA 0.073 4.534 4.460 0.000 0.000 0.277 34 C C 3.077 178.047 174.990 -0.034 0.000 1.262 34 C CA 2.015 61.017 59.018 -0.026 0.000 1.718 34 C CB -0.816 26.929 27.740 0.008 0.000 2.031 34 C HN 0.687 nan 8.230 nan 0.000 0.480 35 A N 0.701 123.497 122.820 -0.039 0.000 1.873 35 A HA -0.016 4.304 4.320 0.000 0.000 0.218 35 A C 2.487 180.049 177.584 -0.035 0.000 1.193 35 A CA 2.585 54.606 52.037 -0.027 0.000 0.629 35 A CB -1.682 17.299 19.000 -0.031 0.000 0.826 35 A HN 0.744 nan 8.150 nan 0.000 0.447 36 G N -0.782 107.989 108.800 -0.049 0.000 2.480 36 G HA2 -0.038 3.922 3.960 0.000 0.000 0.216 36 G HA3 -0.038 3.922 3.960 0.000 0.000 0.216 36 G C 1.816 176.678 174.900 -0.064 0.000 1.200 36 G CA 1.850 46.926 45.100 -0.041 0.000 0.782 36 G HN 0.929 nan 8.290 nan 0.000 0.554 37 A N 0.533 123.306 122.820 -0.080 0.000 1.902 37 A HA 0.001 4.322 4.320 0.000 0.000 0.217 37 A C 2.723 180.169 177.584 -0.229 0.000 1.181 37 A CA 2.349 54.311 52.037 -0.126 0.000 0.623 37 A CB -0.668 18.267 19.000 -0.108 0.000 0.818 37 A HN 0.331 nan 8.150 nan 0.000 0.443 38 S N -0.115 115.458 115.700 -0.212 0.000 2.356 38 S HA -0.065 4.406 4.470 0.000 0.000 0.223 38 S C 2.328 176.764 174.600 -0.273 0.000 1.032 38 S CA 1.256 59.251 58.200 -0.341 0.000 1.005 38 S CB -0.515 62.664 63.200 -0.035 0.000 0.867 38 S HN 0.813 nan 8.310 nan 0.000 0.449 39 A N 1.063 123.831 122.820 -0.087 0.000 1.902 39 A HA -0.053 4.268 4.320 0.000 0.000 0.217 39 A C 2.343 179.888 177.584 -0.066 0.000 1.181 39 A CA 1.535 53.559 52.037 -0.021 0.000 0.623 39 A CB -0.875 18.121 19.000 -0.006 0.000 0.818 39 A HN 0.347 nan 8.150 nan 0.000 0.443 40 V N -0.438 119.410 119.914 -0.110 0.000 2.307 40 V HA -0.218 3.902 4.120 0.000 0.000 0.245 40 V C 2.473 178.475 176.094 -0.153 0.000 1.045 40 V CA 1.918 64.157 62.300 -0.101 0.000 1.024 40 V CB -0.775 30.996 31.823 -0.086 0.000 0.651 40 V HN 0.595 nan 8.190 nan 0.000 0.449 41 L N -0.545 120.493 121.223 -0.308 0.000 1.976 41 L HA -0.141 4.199 4.340 0.000 0.000 0.209 41 L C 2.255 178.922 176.870 -0.338 0.000 1.071 41 L CA 2.244 56.829 54.840 -0.425 0.000 0.746 41 L CB -0.608 40.963 42.059 -0.812 0.000 0.890 41 L HN 0.236 nan 8.230 nan 0.000 0.432 42 F N 0.062 119.879 119.950 -0.222 0.000 2.186 42 F HA 0.004 4.531 4.527 0.000 0.000 0.299 42 F C 2.493 178.243 175.800 -0.084 0.000 1.090 42 F CA 0.973 58.856 58.000 -0.195 0.000 1.307 42 F CB -1.757 37.108 39.000 -0.226 0.000 1.019 42 F HN 0.176 nan 8.300 nan 0.000 0.489 43 G N -0.761 108.091 108.800 0.086 0.000 2.418 43 G HA2 -0.217 3.744 3.960 0.000 0.000 0.217 43 G HA3 -0.217 3.744 3.960 0.000 0.000 0.217 43 G C 1.871 176.795 174.900 0.041 0.000 1.158 43 G CA 1.145 46.277 45.100 0.053 0.000 0.771 43 G HN 0.365 nan 8.290 nan 0.000 0.545 44 S N 0.020 115.731 115.700 0.019 0.000 2.368 44 S HA -0.101 4.369 4.470 0.000 0.000 0.225 44 S C 2.511 177.145 174.600 0.056 0.000 1.030 44 S CA 1.103 59.318 58.200 0.025 0.000 0.999 44 S CB -0.260 62.942 63.200 0.003 0.000 0.844 44 S HN 0.188 nan 8.310 nan 0.000 0.459 45 V N 3.121 123.090 119.914 0.091 0.000 2.287 45 V HA -0.202 3.918 4.120 0.000 0.000 0.248 45 V C 2.152 178.312 176.094 0.110 0.000 1.053 45 V CA 1.694 64.078 62.300 0.139 0.000 1.027 45 V CB -0.845 31.134 31.823 0.261 0.000 0.646 45 V HN 0.418 nan 8.190 nan 0.000 0.447 46 N N 0.452 119.213 118.700 0.100 0.000 2.149 46 N HA -0.129 4.612 4.740 0.000 0.000 0.188 46 N C 1.818 177.359 175.510 0.052 0.000 1.019 46 N CA 1.662 54.755 53.050 0.071 0.000 0.857 46 N CB -0.500 38.023 38.487 0.060 0.000 0.997 46 N HN 0.522 nan 8.380 nan 0.000 0.426 47 A N 0.946 123.794 122.820 0.047 0.000 1.898 47 A HA -0.010 4.310 4.320 0.000 0.000 0.216 47 A C 2.331 179.935 177.584 0.034 0.000 1.181 47 A CA 0.723 52.781 52.037 0.035 0.000 0.620 47 A CB -0.583 18.435 19.000 0.029 0.000 0.819 47 A HN 0.191 nan 8.150 nan 0.000 0.442 48 I N -0.284 120.311 120.570 0.041 0.000 2.163 48 I HA -0.291 3.880 4.170 0.000 0.000 0.243 48 I C 2.292 178.429 176.117 0.034 0.000 1.085 48 I CA 1.545 62.867 61.300 0.037 0.000 1.347 48 I CB -0.329 37.697 38.000 0.044 0.000 1.044 48 I HN 0.300 nan 8.210 nan 0.000 0.408 49 I N 0.396 120.991 120.570 0.042 0.000 2.252 49 I HA -0.186 3.984 4.170 0.000 0.000 0.245 49 I C 2.513 178.647 176.117 0.029 0.000 1.102 49 I CA 1.647 62.968 61.300 0.037 0.000 1.385 49 I CB -0.669 37.359 38.000 0.046 0.000 1.064 49 I HN 0.253 nan 8.210 nan 0.000 0.414 50 G N 0.138 108.955 108.800 0.029 0.000 2.494 50 G HA2 0.034 3.994 3.960 0.000 0.000 0.216 50 G HA3 0.034 3.994 3.960 0.000 0.000 0.216 50 G C 1.507 176.418 174.900 0.019 0.000 1.140 50 G CA 0.183 45.297 45.100 0.023 0.000 0.801 50 G HN 0.285 nan 8.290 nan 0.000 0.536 51 L N 0.420 121.655 121.223 0.020 0.000 2.701 51 L HA 0.273 4.614 4.340 0.000 0.000 0.238 51 L C 1.187 178.067 176.870 0.016 0.000 1.106 51 L CA 0.444 55.294 54.840 0.017 0.000 0.898 51 L CB 0.609 42.678 42.059 0.017 0.000 1.188 51 L HN 0.251 nan 8.230 nan 0.000 0.508 52 T N -4.276 110.288 114.554 0.017 0.000 2.864 52 T HA 0.253 4.603 4.350 0.000 0.000 0.289 52 T C 0.820 175.529 174.700 0.014 0.000 1.082 52 T CA 0.092 62.201 62.100 0.015 0.000 1.009 52 T CB 1.780 70.658 68.868 0.017 0.000 1.234 52 T HN -0.004 nan 8.240 nan 0.000 0.526 53 S N -1.107 114.601 115.700 0.012 0.000 2.593 53 S HA 0.147 4.617 4.470 0.000 0.000 0.217 53 S C 0.489 175.095 174.600 0.010 0.000 0.966 53 S CA -0.049 58.157 58.200 0.010 0.000 0.914 53 S CB -0.564 62.641 63.200 0.008 0.000 0.776 53 S HN 0.893 nan 8.310 nan 0.000 0.523 54 E N 2.465 122.673 120.200 0.012 0.000 2.360 54 E HA 0.203 4.553 4.350 0.000 0.000 0.269 54 E C -0.419 176.189 176.600 0.012 0.000 1.022 54 E CA -0.148 56.259 56.400 0.011 0.000 0.887 54 E CB 0.458 30.166 29.700 0.013 0.000 0.990 54 E HN 0.062 nan 8.360 nan 0.000 0.426 55 R N 5.562 126.066 120.500 0.007 0.000 2.415 55 R HA 0.335 4.675 4.340 0.000 0.000 0.292 55 R C -2.428 173.869 176.300 -0.005 0.000 1.295 55 R CA -2.126 53.978 56.100 0.006 0.000 1.137 55 R CB 0.780 31.082 30.300 0.003 0.000 1.135 55 R HN 0.528 nan 8.270 nan 0.000 0.560 56 P HA 0.031 nan 4.420 nan 0.000 0.272 56 P C -0.395 176.870 177.300 -0.057 0.000 1.223 56 P CA -0.332 62.752 63.100 -0.027 0.000 0.784 56 P CB 0.687 32.380 31.700 -0.011 0.000 0.923 57 D N 1.452 121.791 120.400 -0.102 0.000 2.325 57 D HA 0.273 4.913 4.640 0.000 0.000 0.251 57 D C -0.674 175.488 176.300 -0.230 0.000 1.196 57 D CA 0.053 53.967 54.000 -0.143 0.000 0.866 57 D CB -0.233 40.480 40.800 -0.144 0.000 1.101 57 D HN 0.148 nan 8.370 nan 0.000 0.476 58 I N 4.169 124.619 120.570 -0.200 0.000 2.378 58 I HA 0.352 4.522 4.170 0.000 0.000 0.291 58 I C -0.005 175.926 176.117 -0.310 0.000 0.992 58 I CA -0.732 60.404 61.300 -0.273 0.000 1.154 58 I CB 1.305 39.214 38.000 -0.151 0.000 1.315 58 I HN 0.318 nan 8.210 nan 0.000 0.448 59 N N 5.796 124.281 118.700 -0.360 0.000 2.262 59 N HA 0.626 5.366 4.740 0.000 0.000 0.295 59 N C -1.601 173.786 175.510 -0.205 0.000 1.161 59 N CA -0.523 52.327 53.050 -0.332 0.000 0.767 59 N CB 2.876 41.266 38.487 -0.162 0.000 1.499 59 N HN 0.486 nan 8.380 nan 0.000 0.476 60 Y N -2.095 118.190 120.300 -0.024 0.000 2.641 60 Y HA 0.325 4.875 4.550 0.000 0.000 0.333 60 Y C -0.876 175.093 175.900 0.115 0.000 1.174 60 Y CA -1.417 56.746 58.100 0.105 0.000 1.057 60 Y CB 0.075 38.663 38.460 0.213 0.000 1.322 60 Y HN 0.435 nan 8.280 nan 0.000 0.457 61 D N -0.434 120.183 120.400 0.362 0.000 2.414 61 D HA 0.112 4.752 4.640 0.000 0.000 0.251 61 D C 0.242 176.704 176.300 0.270 0.000 1.252 61 D CA -0.025 54.117 54.000 0.237 0.000 0.999 61 D CB 0.635 41.572 40.800 0.228 0.000 1.093 61 D HN 0.553 nan 8.370 nan 0.000 0.515 62 D N -0.890 119.609 120.400 0.166 0.000 2.263 62 D HA -0.120 4.521 4.640 0.000 0.000 0.208 62 D C 0.668 177.050 176.300 0.137 0.000 0.971 62 D CA 0.755 54.843 54.000 0.146 0.000 0.867 62 D CB -0.215 40.636 40.800 0.085 0.000 0.929 62 D HN 0.388 nan 8.370 nan 0.000 0.492 63 N N -0.252 118.526 118.700 0.130 0.000 2.336 63 N HA 0.083 4.823 4.740 0.000 0.000 0.189 63 N C 1.431 176.979 175.510 0.063 0.000 1.113 63 N CA 0.724 53.820 53.050 0.076 0.000 0.858 63 N CB 1.340 39.858 38.487 0.051 0.000 0.970 63 N HN 0.227 nan 8.380 nan 0.000 0.471 64 G N 0.056 108.943 108.800 0.145 0.000 2.176 64 G HA2 -0.228 3.733 3.960 0.000 0.000 0.253 64 G HA3 -0.228 3.733 3.960 0.000 0.000 0.253 64 G C 0.518 175.541 174.900 0.204 0.000 0.979 64 G CA 0.097 45.263 45.100 0.110 0.000 0.641 64 G HN 0.612 nan 8.290 nan 0.000 0.530 65 G N -1.657 107.236 108.800 0.155 0.000 2.621 65 G HA2 0.559 4.519 3.960 0.000 0.000 0.271 65 G HA3 0.559 4.519 3.960 0.000 0.000 0.271 65 G C 0.340 175.447 174.900 0.345 0.000 1.236 65 G CA 0.227 45.384 45.100 0.095 0.000 0.958 65 G HN 1.267 nan 8.290 nan 0.000 0.512 66 H N -2.578 116.675 119.070 0.304 0.000 2.604 66 H HA -0.201 4.355 4.556 0.000 0.000 0.321 66 H C -0.218 175.321 175.328 0.353 0.000 1.132 66 H CA 0.685 56.892 56.048 0.266 0.000 1.129 66 H CB -1.599 28.254 29.762 0.153 0.000 1.526 66 H HN 0.402 nan 8.280 nan 0.000 0.415 67 F N 2.265 122.434 119.950 0.365 0.000 2.487 67 F HA 0.151 4.679 4.527 0.000 0.000 0.364 67 F C 0.810 176.775 175.800 0.276 0.000 1.126 67 F CA -0.086 58.120 58.000 0.344 0.000 1.135 67 F CB 0.216 39.361 39.000 0.242 0.000 1.127 67 F HN 0.444 nan 8.300 nan 0.000 0.559 68 H N 7.444 126.433 119.070 -0.135 0.000 2.551 68 H HA 0.417 4.974 4.556 0.000 0.000 0.321 68 H C -0.855 174.363 175.328 -0.184 0.000 1.028 68 H CA -0.995 55.007 56.048 -0.077 0.000 1.215 68 H CB 0.854 30.595 29.762 -0.036 0.000 1.414 68 H HN 0.573 nan 8.280 nan 0.000 0.480 69 I N 5.423 125.984 120.570 -0.015 0.000 2.304 69 I HA 0.172 4.342 4.170 0.000 0.000 0.291 69 I C 0.017 176.026 176.117 -0.179 0.000 1.018 69 I CA -0.421 60.814 61.300 -0.109 0.000 1.260 69 I CB 0.925 38.972 38.000 0.079 0.000 1.390 69 I HN 0.426 nan 8.210 nan 0.000 0.475 70 R N 5.198 125.492 120.500 -0.343 0.000 2.343 70 R HA 0.423 4.763 4.340 0.000 0.000 0.320 70 R C -0.856 175.390 176.300 -0.089 0.000 0.956 70 R CA -0.310 55.667 56.100 -0.205 0.000 0.836 70 R CB 1.185 31.301 30.300 -0.306 0.000 1.151 70 R HN 0.599 nan 8.270 nan 0.000 0.450 71 S N 2.612 118.299 115.700 -0.022 0.000 2.549 71 S HA 0.087 4.558 4.470 0.000 0.000 0.283 71 S C 0.810 175.403 174.600 -0.012 0.000 1.320 71 S CA -0.669 57.526 58.200 -0.008 0.000 1.058 71 S CB 1.375 64.582 63.200 0.013 0.000 0.882 71 S HN 0.500 nan 8.310 nan 0.000 0.498 72 V N 1.230 121.137 119.914 -0.012 0.000 2.599 72 V HA 0.086 4.206 4.120 0.000 0.000 0.237 72 V C 0.726 176.819 176.094 -0.002 0.000 1.081 72 V CA 0.704 62.998 62.300 -0.011 0.000 1.107 72 V CB -0.161 31.653 31.823 -0.016 0.000 0.808 72 V HN 0.751 nan 8.190 nan 0.000 0.486 73 D N 1.055 121.456 120.400 0.001 0.000 2.479 73 D HA 0.122 4.762 4.640 0.000 0.000 0.218 73 D C 1.334 177.640 176.300 0.009 0.000 1.131 73 D CA 0.429 54.432 54.000 0.005 0.000 0.916 73 D CB 1.137 41.940 40.800 0.005 0.000 1.022 73 D HN 0.439 nan 8.370 nan 0.000 0.515 74 T N 0.358 114.919 114.554 0.010 0.000 3.072 74 T HA -0.069 4.282 4.350 0.000 0.000 0.266 74 T C 1.074 175.783 174.700 0.014 0.000 1.127 74 T CA 0.367 62.475 62.100 0.014 0.000 1.107 74 T CB 0.017 68.895 68.868 0.017 0.000 0.910 74 T HN 0.107 nan 8.240 nan 0.000 0.513 75 N N 1.949 120.656 118.700 0.012 0.000 2.270 75 N HA 0.093 4.833 4.740 0.000 0.000 0.198 75 N C -0.071 175.445 175.510 0.011 0.000 1.117 75 N CA -0.038 53.019 53.050 0.011 0.000 0.845 75 N CB -0.185 38.307 38.487 0.009 0.000 0.980 75 N HN 0.418 nan 8.380 nan 0.000 0.486 76 N N 1.731 120.438 118.700 0.011 0.000 2.415 76 N HA -0.001 4.740 4.740 0.000 0.000 0.250 76 N C 0.046 175.564 175.510 0.013 0.000 1.127 76 N CA 0.008 53.065 53.050 0.012 0.000 0.945 76 N CB 0.707 39.202 38.487 0.012 0.000 1.196 76 N HN -0.035 nan 8.380 nan 0.000 0.499 77 D N 2.839 123.246 120.400 0.012 0.000 2.178 77 D HA -0.143 4.497 4.640 0.000 0.000 0.201 77 D C 1.131 177.440 176.300 0.014 0.000 0.980 77 D CA 1.338 55.345 54.000 0.013 0.000 0.842 77 D CB 0.414 41.221 40.800 0.011 0.000 0.948 77 D HN 0.685 nan 8.370 nan 0.000 0.472 78 E N 0.436 120.644 120.200 0.014 0.000 2.046 78 E HA -0.054 4.296 4.350 0.000 0.000 0.190 78 E C 2.145 178.756 176.600 0.017 0.000 0.982 78 E CA 0.847 57.256 56.400 0.015 0.000 0.800 78 E CB -0.035 29.673 29.700 0.014 0.000 0.756 78 E HN 0.172 nan 8.360 nan 0.000 0.449 79 A N 1.379 124.210 122.820 0.018 0.000 1.908 79 A HA -0.234 4.087 4.320 0.000 0.000 0.218 79 A C 2.128 179.726 177.584 0.023 0.000 1.181 79 A CA 1.269 53.319 52.037 0.021 0.000 0.627 79 A CB -0.350 18.662 19.000 0.020 0.000 0.818 79 A HN 0.124 nan 8.150 nan 0.000 0.445 80 Q N -1.023 118.791 119.800 0.022 0.000 2.084 80 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 80 Q C 2.112 178.127 176.000 0.025 0.000 0.978 80 Q CA 1.359 57.176 55.803 0.025 0.000 0.844 80 Q CB -0.585 28.167 28.738 0.023 0.000 0.898 80 Q HN 0.596 nan 8.270 nan 0.000 0.426 81 L N 0.694 121.930 121.223 0.021 0.000 2.046 81 L HA -0.132 4.208 4.340 0.000 0.000 0.208 81 L C 2.090 178.973 176.870 0.021 0.000 1.077 81 L CA 1.438 56.290 54.840 0.020 0.000 0.747 81 L CB -0.539 41.530 42.059 0.016 0.000 0.896 81 L HN 0.124 nan 8.230 nan 0.000 0.432 82 I N -1.254 119.329 120.570 0.021 0.000 2.226 82 I HA -0.324 3.846 4.170 0.000 0.000 0.245 82 I C 2.366 178.497 176.117 0.023 0.000 1.100 82 I CA 1.232 62.545 61.300 0.021 0.000 1.374 82 I CB -0.301 37.713 38.000 0.023 0.000 1.057 82 I HN 0.260 nan 8.210 nan 0.000 0.413 83 L N -0.007 121.233 121.223 0.027 0.000 2.046 83 L HA -0.252 4.089 4.340 0.000 0.000 0.208 83 L C 2.662 179.552 176.870 0.033 0.000 1.077 83 L CA 1.509 56.367 54.840 0.030 0.000 0.747 83 L CB -0.599 41.481 42.059 0.035 0.000 0.896 83 L HN 0.303 nan 8.230 nan 0.000 0.432 84 Q N -0.810 119.012 119.800 0.036 0.000 2.124 84 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 84 Q C 0.971 176.992 176.000 0.034 0.000 0.977 84 Q CA 1.064 56.891 55.803 0.041 0.000 0.850 84 Q CB -0.241 28.518 28.738 0.035 0.000 0.901 84 Q HN 0.470 nan 8.270 nan 0.000 0.429 88 V N 0.423 120.365 119.914 0.047 0.000 2.332 88 V HA -0.259 3.861 4.120 0.000 0.000 0.248 88 V C 2.486 178.596 176.094 0.027 0.000 1.055 88 V CA 2.619 64.941 62.300 0.037 0.000 1.038 88 V CB -0.384 31.455 31.823 0.027 0.000 0.651 88 V HN 0.383 nan 8.190 nan 0.000 0.450 89 S N -0.201 115.510 115.700 0.017 0.000 2.368 89 S HA -0.063 4.408 4.470 0.000 0.000 0.224 89 S C 1.877 176.483 174.600 0.010 0.000 1.029 89 S CA 1.347 59.553 58.200 0.009 0.000 0.988 89 S CB -0.285 62.914 63.200 -0.002 0.000 0.838 89 S HN 0.470 nan 8.310 nan 0.000 0.462 90 L N 1.251 122.476 121.223 0.005 0.000 2.056 90 L HA -0.130 4.210 4.340 0.000 0.000 0.207 90 L C 2.702 179.588 176.870 0.027 0.000 1.078 90 L CA 1.106 55.947 54.840 0.001 0.000 0.749 90 L CB -0.569 41.477 42.059 -0.022 0.000 0.901 90 L HN 0.344 nan 8.230 nan 0.000 0.433 91 Q N -0.600 119.227 119.800 0.044 0.000 2.135 91 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 91 Q C 2.159 178.182 176.000 0.038 0.000 0.981 91 Q CA 2.044 57.880 55.803 0.055 0.000 0.856 91 Q CB -0.293 28.485 28.738 0.067 0.000 0.902 91 Q HN 0.485 nan 8.270 nan 0.000 0.425 92 T N 1.222 115.795 114.554 0.031 0.000 2.746 92 T HA -0.126 4.225 4.350 0.000 0.000 0.267 92 T C 1.869 176.591 174.700 0.037 0.000 1.039 92 T CA 1.064 63.179 62.100 0.025 0.000 1.142 92 T CB -0.182 68.698 68.868 0.021 0.000 0.866 92 T HN 0.207 nan 8.240 nan 0.000 0.444 93 I N 0.831 121.435 120.570 0.057 0.000 2.179 93 I HA -0.153 4.018 4.170 0.000 0.000 0.242 93 I C 2.755 178.945 176.117 0.121 0.000 1.088 93 I CA 1.369 62.736 61.300 0.110 0.000 1.357 93 I CB -0.381 37.671 38.000 0.087 0.000 1.051 93 I HN 0.296 nan 8.210 nan 0.000 0.409 94 E N 1.033 121.278 120.200 0.075 0.000 2.118 94 E HA -0.317 4.034 4.350 0.000 0.000 0.195 94 E C 2.106 178.727 176.600 0.034 0.000 0.992 94 E CA 1.507 57.946 56.400 0.064 0.000 0.804 94 E CB -0.034 29.696 29.700 0.051 0.000 0.741 94 E HN 0.453 nan 8.360 nan 0.000 0.458 95 E N 0.192 120.400 120.200 0.013 0.000 2.118 95 E HA -0.254 4.096 4.350 0.000 0.000 0.195 95 E C 1.927 178.480 176.600 -0.078 0.000 0.992 95 E CA 1.353 57.740 56.400 -0.022 0.000 0.804 95 E CB 0.048 29.737 29.700 -0.019 0.000 0.741 95 E HN 0.304 nan 8.360 nan 0.000 0.458 96 E N -1.200 118.927 120.200 -0.122 0.000 2.102 96 E HA -0.061 4.289 4.350 0.000 0.000 0.190 96 E C -0.230 176.045 176.600 -0.541 0.000 0.971 96 E CA 0.361 56.544 56.400 -0.362 0.000 0.821 96 E CB 0.340 29.766 29.700 -0.456 0.000 0.777 96 E HN 0.226 nan 8.360 nan 0.000 0.460 97 Y N 1.161 121.456 120.300 -0.008 0.000 2.658 97 Y HA 0.181 4.731 4.550 0.000 0.000 0.362 97 Y C 0.214 176.105 175.900 -0.015 0.000 1.017 97 Y CA -0.743 57.349 58.100 -0.013 0.000 1.134 97 Y CB 0.165 38.617 38.460 -0.014 0.000 1.144 97 Y HN 0.103 nan 8.280 nan 0.000 0.655 98 N N -0.433 118.308 118.700 0.068 0.000 2.459 98 N HA -0.183 4.557 4.740 0.000 0.000 0.181 98 N C 1.202 176.735 175.510 0.039 0.000 1.046 98 N CA 1.249 54.325 53.050 0.044 0.000 0.904 98 N CB -0.062 38.434 38.487 0.015 0.000 0.964 98 N HN 0.665 nan 8.380 nan 0.000 0.444 99 E N -0.292 119.934 120.200 0.044 0.000 2.435 99 E HA -0.030 4.320 4.350 0.000 0.000 0.195 99 E C 0.432 177.026 176.600 -0.009 0.000 1.029 99 E CA 0.623 57.032 56.400 0.015 0.000 0.865 99 E CB -0.252 29.453 29.700 0.009 0.000 0.833 99 E HN 0.544 nan 8.360 nan 0.000 0.510 100 N N 0.230 118.940 118.700 0.017 0.000 2.273 100 N HA 0.279 5.019 4.740 0.000 0.000 0.192 100 N C -0.259 175.248 175.510 -0.006 0.000 1.132 100 N CA -0.094 52.938 53.050 -0.029 0.000 0.887 100 N CB 1.442 39.902 38.487 -0.045 0.000 1.048 100 N HN 0.083 nan 8.380 nan 0.000 0.490 101 I N 0.437 121.022 120.570 0.024 0.000 2.619 101 I HA 0.379 4.549 4.170 0.000 0.000 0.292 101 I C -1.527 174.602 176.117 0.020 0.000 1.100 101 I CA -0.947 60.364 61.300 0.017 0.000 1.043 101 I CB 1.871 39.882 38.000 0.017 0.000 1.239 101 I HN -0.154 nan 8.210 nan 0.000 0.420 102 R N 7.117 127.622 120.500 0.008 0.000 2.483 102 R HA 0.501 4.841 4.340 0.000 0.000 0.303 102 R C -2.125 174.173 176.300 -0.004 0.000 0.987 102 R CA -0.686 55.421 56.100 0.011 0.000 0.881 102 R CB 1.398 31.704 30.300 0.009 0.000 1.177 102 R HN 0.525 nan 8.270 nan 0.000 0.451 103 L N 3.442 124.670 121.223 0.007 0.000 2.292 103 L HA 0.391 4.732 4.340 0.000 0.000 0.284 103 L C -0.215 176.640 176.870 -0.024 0.000 1.065 103 L CA -0.201 54.614 54.840 -0.040 0.000 0.806 103 L CB 1.250 43.307 42.059 -0.003 0.000 1.175 103 L HN 0.546 nan 8.230 nan 0.000 0.431 104 N N 2.145 120.770 118.700 -0.125 0.000 2.448 104 N HA 0.283 5.023 4.740 0.000 0.000 0.279 104 N C -1.619 173.794 175.510 -0.162 0.000 1.025 104 N CA -0.430 52.587 53.050 -0.054 0.000 0.898 104 N CB 0.639 39.107 38.487 -0.032 0.000 1.303 104 N HN 0.276 nan 8.380 nan 0.000 0.495 105 Y N 2.697 123.002 120.300 0.008 0.000 2.383 105 Y HA 0.320 4.870 4.550 0.000 0.000 0.344 105 Y C 1.026 176.931 175.900 0.008 0.000 0.986 105 Y CA -0.387 57.719 58.100 0.009 0.000 1.175 105 Y CB 0.851 39.315 38.460 0.008 0.000 1.152 105 Y HN 0.174 nan 8.280 nan 0.000 0.511 106 K N 0.000 120.455 120.400 0.091 0.000 2.780 106 K HA 0.000 4.320 4.320 0.000 0.000 0.191 106 K CA 0.000 56.320 56.287 0.055 0.000 0.838 106 K CB 0.000 32.510 32.500 0.016 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543