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 1dw2_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTSPAQLIA GYEAAAGAPA DAERGRALFL STQTGGKPDT PSCTTCHGAD DATA SEQUENCE VTRAGQTRTG KEIAPLAPSA TPDRFTDSAR VEKWLGRNcN SVIGRDcTPG DATA SEQUENCE EKADLLAWLA AQ 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.915 174.900 0.026 0.000 0.946 1 G CA 0.000 45.112 45.100 0.021 0.000 0.502 2 D N -2.445 117.968 120.400 0.021 0.000 1.727 2 D HA -0.166 4.477 4.640 0.005 0.000 0.219 2 D C 0.261 176.572 176.300 0.018 0.000 1.123 2 D CA 2.381 56.393 54.000 0.019 0.000 1.268 2 D CB -1.260 39.553 40.800 0.022 0.000 1.411 2 D HN 1.585 nan 8.370 nan 0.000 0.681 3 T N -1.084 113.486 114.554 0.027 0.000 2.648 3 T HA 0.625 4.978 4.350 0.005 0.000 0.304 3 T C -1.705 173.019 174.700 0.040 0.000 1.312 3 T CA 0.638 62.754 62.100 0.026 0.000 1.023 3 T CB 1.314 70.195 68.868 0.022 0.000 1.612 3 T HN 0.922 nan 8.240 nan 0.000 0.487 4 S N -0.067 115.661 115.700 0.046 0.000 2.596 4 S HA 0.607 5.080 4.470 0.005 0.000 0.270 4 S C -2.579 172.071 174.600 0.083 0.000 1.155 4 S CA -1.035 57.203 58.200 0.063 0.000 0.827 4 S CB 1.288 64.511 63.200 0.037 0.000 1.130 4 S HN 0.451 nan 8.310 nan 0.000 0.467 5 P HA -0.085 nan 4.420 nan 0.000 0.216 5 P C 1.559 178.891 177.300 0.053 0.000 1.153 5 P CA 2.392 65.567 63.100 0.125 0.000 0.858 5 P CB -0.271 31.531 31.700 0.169 0.000 0.789 6 A N -0.701 122.142 122.820 0.038 0.000 1.969 6 A HA -0.218 4.105 4.320 0.005 0.000 0.218 6 A C 2.220 179.807 177.584 0.005 0.000 1.169 6 A CA 1.454 53.502 52.037 0.019 0.000 0.635 6 A CB -1.114 17.895 19.000 0.015 0.000 0.810 6 A HN 0.222 nan 8.150 nan 0.000 0.445 7 Q N -1.160 118.640 119.800 -0.000 0.000 2.096 7 Q HA -0.023 4.320 4.340 0.005 0.000 0.197 7 Q C 1.906 177.870 176.000 -0.060 0.000 0.964 7 Q CA 0.874 56.663 55.803 -0.024 0.000 0.838 7 Q CB -0.213 28.513 28.738 -0.020 0.000 0.906 7 Q HN 0.468 nan 8.270 nan 0.000 0.444 8 L N 0.777 121.971 121.223 -0.047 0.000 2.046 8 L HA -0.158 4.185 4.340 0.005 0.000 0.208 8 L C 2.001 178.816 176.870 -0.092 0.000 1.077 8 L CA 1.607 56.378 54.840 -0.115 0.000 0.747 8 L CB -0.556 41.503 42.059 0.001 0.000 0.896 8 L HN 0.250 nan 8.230 nan 0.000 0.432 9 I N -1.039 119.543 120.570 0.021 0.000 2.179 9 I HA -0.322 3.851 4.170 0.005 0.000 0.242 9 I C 2.553 178.696 176.117 0.042 0.000 1.088 9 I CA 1.211 62.559 61.300 0.080 0.000 1.357 9 I CB -0.571 37.456 38.000 0.046 0.000 1.051 9 I HN 0.248 nan 8.210 nan 0.000 0.409 10 A N 0.970 123.787 122.820 -0.004 0.000 1.908 10 A HA -0.183 4.140 4.320 0.005 0.000 0.218 10 A C 2.427 179.991 177.584 -0.034 0.000 1.181 10 A CA 2.124 54.154 52.037 -0.012 0.000 0.627 10 A CB -1.484 17.505 19.000 -0.019 0.000 0.818 10 A HN 0.489 nan 8.150 nan 0.000 0.445 11 G N -1.904 106.833 108.800 -0.106 0.000 2.402 11 G HA2 -0.177 3.786 3.960 0.005 0.000 0.216 11 G HA3 -0.177 3.786 3.960 0.005 0.000 0.216 11 G C 1.492 176.307 174.900 -0.141 0.000 1.162 11 G CA 1.085 46.086 45.100 -0.165 0.000 0.777 11 G HN 0.627 nan 8.290 nan 0.000 0.539 12 Y N 0.766 121.065 120.300 -0.003 0.000 2.242 12 Y HA -0.006 4.548 4.550 0.007 0.000 0.291 12 Y C 2.916 178.815 175.900 -0.001 0.000 1.137 12 Y CA 1.113 59.212 58.100 -0.002 0.000 1.181 12 Y CB 0.066 38.522 38.460 -0.008 0.000 0.989 12 Y HN 0.248 nan 8.280 nan 0.000 0.527 13 E N 0.311 120.593 120.200 0.136 0.000 2.058 13 E HA -0.250 4.103 4.350 0.005 0.000 0.194 13 E C 2.442 179.073 176.600 0.052 0.000 0.997 13 E CA 1.005 57.452 56.400 0.078 0.000 0.801 13 E CB -0.285 29.446 29.700 0.051 0.000 0.746 13 E HN 0.476 nan 8.360 nan 0.000 0.450 14 A N 1.358 124.199 122.820 0.034 0.000 1.908 14 A HA -0.139 4.184 4.320 0.005 0.000 0.218 14 A C 2.340 179.943 177.584 0.032 0.000 1.181 14 A CA 1.837 53.887 52.037 0.020 0.000 0.627 14 A CB -0.549 18.452 19.000 0.002 0.000 0.818 14 A HN 0.300 nan 8.150 nan 0.000 0.445 15 A N -0.892 121.958 122.820 0.051 0.000 2.067 15 A HA 0.413 4.736 4.320 0.005 0.000 0.217 15 A C 2.208 179.830 177.584 0.063 0.000 1.156 15 A CA 1.392 53.465 52.037 0.060 0.000 0.683 15 A CB -0.530 18.522 19.000 0.087 0.000 0.808 15 A HN 0.986 nan 8.150 nan 0.000 0.455 16 A N -1.576 121.284 122.820 0.065 0.000 2.218 16 A HA 0.415 4.738 4.320 0.005 0.000 0.209 16 A C 1.782 179.385 177.584 0.033 0.000 1.168 16 A CA 1.122 53.186 52.037 0.045 0.000 0.804 16 A CB -0.814 18.214 19.000 0.046 0.000 0.834 16 A HN 1.756 nan 8.150 nan 0.000 0.482 17 G N -2.014 106.804 108.800 0.030 0.000 2.179 17 G HA2 0.174 4.137 3.960 0.005 0.000 0.257 17 G HA3 0.174 4.137 3.960 0.005 0.000 0.257 17 G C 0.203 175.115 174.900 0.019 0.000 1.010 17 G CA 0.571 45.684 45.100 0.021 0.000 0.736 17 G HN 1.919 nan 8.290 nan 0.000 0.513 18 A N -0.576 122.257 122.820 0.023 0.000 2.566 18 A HA 0.825 5.148 4.320 0.005 0.000 0.297 18 A C -2.582 175.017 177.584 0.025 0.000 1.059 18 A CA -0.740 51.309 52.037 0.020 0.000 0.691 18 A CB 1.726 20.735 19.000 0.016 0.000 1.282 18 A HN 0.281 nan 8.150 nan 0.000 0.401 19 P HA 0.347 nan 4.420 nan 0.000 0.268 19 P C 0.231 177.547 177.300 0.026 0.000 1.208 19 P CA 0.321 63.435 63.100 0.024 0.000 0.777 19 P CB 0.591 32.302 31.700 0.019 0.000 0.875 20 A N 1.798 124.637 122.820 0.032 0.000 2.407 20 A HA 0.227 4.550 4.320 0.005 0.000 0.248 20 A C 0.205 177.807 177.584 0.029 0.000 1.082 20 A CA 0.037 52.094 52.037 0.033 0.000 0.785 20 A CB -0.205 18.819 19.000 0.039 0.000 1.020 20 A HN 0.548 nan 8.150 nan 0.000 0.489 21 D N 1.371 121.786 120.400 0.025 0.000 2.462 21 D HA 0.515 5.158 4.640 0.005 0.000 0.245 21 D C 0.834 177.154 176.300 0.033 0.000 1.122 21 D CA 0.200 54.214 54.000 0.023 0.000 0.864 21 D CB 1.308 42.113 40.800 0.008 0.000 1.098 21 D HN 0.440 nan 8.370 nan 0.000 0.541 22 A N 4.194 127.052 122.820 0.064 0.000 1.978 22 A HA -0.162 4.161 4.320 0.005 0.000 0.220 22 A C 1.829 179.439 177.584 0.043 0.000 1.170 22 A CA 1.120 53.231 52.037 0.124 0.000 0.636 22 A CB -0.181 18.930 19.000 0.185 0.000 0.810 22 A HN 0.574 nan 8.150 nan 0.000 0.448 23 E N -0.039 120.158 120.200 -0.004 0.000 2.072 23 E HA -0.132 4.221 4.350 0.005 0.000 0.191 23 E C 2.238 178.764 176.600 -0.123 0.000 0.985 23 E CA 0.830 57.184 56.400 -0.076 0.000 0.801 23 E CB -0.311 29.366 29.700 -0.039 0.000 0.750 23 E HN 0.618 nan 8.360 nan 0.000 0.452 24 R N -0.162 120.294 120.500 -0.074 0.000 2.115 24 R HA -0.063 4.280 4.340 0.005 0.000 0.230 24 R C 2.393 178.633 176.300 -0.100 0.000 1.111 24 R CA 1.079 57.133 56.100 -0.076 0.000 0.976 24 R CB -0.406 29.869 30.300 -0.040 0.000 0.870 24 R HN 0.144 nan 8.270 nan 0.000 0.445 25 G N 1.030 109.780 108.800 -0.084 0.000 2.408 25 G HA2 -0.271 3.692 3.960 0.005 0.000 0.217 25 G HA3 -0.271 3.692 3.960 0.005 0.000 0.217 25 G C 1.463 176.215 174.900 -0.247 0.000 1.150 25 G CA 0.305 45.375 45.100 -0.051 0.000 0.776 25 G HN 0.236 nan 8.290 nan 0.000 0.542 26 R N 0.538 120.654 120.500 -0.640 0.000 2.073 26 R HA -0.012 4.331 4.340 0.005 0.000 0.234 26 R C 2.817 178.766 176.300 -0.586 0.000 1.134 26 R CA 1.573 56.914 56.100 -1.266 0.000 0.952 26 R CB -0.395 29.083 30.300 -1.370 0.000 0.850 26 R HN 0.274 nan 8.270 nan 0.000 0.433 27 A N 0.995 123.614 122.820 -0.336 0.000 1.933 27 A HA -0.148 4.175 4.320 0.005 0.000 0.218 27 A C 2.014 179.523 177.584 -0.126 0.000 1.175 27 A CA 1.140 53.066 52.037 -0.187 0.000 0.628 27 A CB -0.525 18.402 19.000 -0.121 0.000 0.814 27 A HN 0.391 nan 8.150 nan 0.000 0.444 28 L N -1.648 119.516 121.223 -0.100 0.000 2.027 28 L HA -0.029 4.314 4.340 0.005 0.000 0.206 28 L C 2.174 179.033 176.870 -0.019 0.000 1.074 28 L CA 2.083 56.895 54.840 -0.047 0.000 0.745 28 L CB -0.879 41.166 42.059 -0.022 0.000 0.898 28 L HN 0.404 nan 8.230 nan 0.000 0.433 29 F N -0.088 119.774 119.950 -0.147 0.000 2.091 29 F HA -0.255 4.275 4.527 0.004 0.000 0.299 29 F C 2.011 177.778 175.800 -0.055 0.000 1.103 29 F CA 1.983 59.941 58.000 -0.070 0.000 1.228 29 F CB -0.151 38.817 39.000 -0.052 0.000 0.984 29 F HN 0.056 nan 8.300 nan 0.000 0.477 30 L N -0.153 121.098 121.223 0.047 0.000 2.554 30 L HA 0.026 4.369 4.340 0.005 0.000 0.226 30 L C 1.339 178.183 176.870 -0.044 0.000 1.137 30 L CA 0.151 54.999 54.840 0.013 0.000 0.863 30 L CB -1.019 41.041 42.059 0.003 0.000 0.985 30 L HN 0.137 nan 8.230 nan 0.000 0.451 31 S N -0.852 114.811 115.700 -0.062 0.000 2.596 31 S HA 0.150 4.623 4.470 0.005 0.000 0.260 31 S C 0.307 174.874 174.600 -0.056 0.000 1.336 31 S CA -0.505 57.662 58.200 -0.055 0.000 0.993 31 S CB 0.927 64.095 63.200 -0.053 0.000 0.923 31 S HN 0.053 nan 8.310 nan 0.000 0.567 32 T N 2.687 117.216 114.554 -0.042 0.000 2.758 32 T HA 0.402 4.755 4.350 0.005 0.000 0.285 32 T C -0.692 173.988 174.700 -0.035 0.000 0.981 32 T CA -0.566 61.512 62.100 -0.038 0.000 0.965 32 T CB 0.993 69.845 68.868 -0.027 0.000 0.927 32 T HN 0.528 nan 8.240 nan 0.000 0.448 33 Q N 1.782 121.561 119.800 -0.036 0.000 2.312 33 Q HA 0.349 4.692 4.340 0.005 0.000 0.263 33 Q C 1.060 177.046 176.000 -0.023 0.000 0.995 33 Q CA -0.393 55.392 55.803 -0.030 0.000 0.853 33 Q CB 1.914 30.632 28.738 -0.033 0.000 1.300 33 Q HN 0.870 nan 8.270 nan 0.000 0.448 34 T N -2.490 112.053 114.554 -0.019 0.000 3.044 34 T HA 0.077 4.430 4.350 0.005 0.000 0.250 34 T C 1.345 176.038 174.700 -0.013 0.000 1.081 34 T CA 0.576 62.666 62.100 -0.015 0.000 1.040 34 T CB 0.159 69.019 68.868 -0.013 0.000 0.962 34 T HN 0.625 nan 8.240 nan 0.000 0.506 35 G N 0.447 109.239 108.800 -0.013 0.000 2.848 35 G HA2 0.475 4.438 3.960 0.005 0.000 0.208 35 G HA3 0.475 4.438 3.960 0.005 0.000 0.208 35 G C 0.704 175.599 174.900 -0.009 0.000 1.152 35 G CA 0.214 45.308 45.100 -0.010 0.000 0.789 35 G HN 0.751 nan 8.290 nan 0.000 0.531 36 G N -0.568 108.226 108.800 -0.009 0.000 3.356 36 G HA2 0.387 4.350 3.960 0.005 0.000 0.178 36 G HA3 0.387 4.350 3.960 0.005 0.000 0.178 36 G C -0.672 174.225 174.900 -0.005 0.000 1.130 36 G CA -0.386 44.711 45.100 -0.006 0.000 0.800 36 G HN 0.191 nan 8.290 nan 0.000 0.669 37 K N 1.579 121.977 120.400 -0.003 0.000 2.436 37 K HA 0.252 4.575 4.320 0.005 0.000 0.275 37 K C -1.560 175.036 176.600 -0.006 0.000 0.999 37 K CA -0.420 55.866 56.287 -0.003 0.000 0.980 37 K CB 1.518 34.019 32.500 0.001 0.000 0.919 37 K HN 0.357 nan 8.250 nan 0.000 0.484 38 P HA -0.089 nan 4.420 nan 0.000 0.222 38 P C 0.472 177.767 177.300 -0.009 0.000 1.153 38 P CA 0.797 63.892 63.100 -0.007 0.000 0.798 38 P CB 0.098 31.795 31.700 -0.006 0.000 0.796 39 D N -0.962 119.434 120.400 -0.007 0.000 2.340 39 D HA -0.025 4.618 4.640 0.005 0.000 0.220 39 D C 0.086 176.378 176.300 -0.013 0.000 1.039 39 D CA 0.448 54.443 54.000 -0.009 0.000 0.866 39 D CB -1.015 39.782 40.800 -0.006 0.000 0.913 39 D HN 0.150 nan 8.370 nan 0.000 0.523 40 T N -1.909 112.636 114.554 -0.015 0.000 3.241 40 T HA 0.372 4.725 4.350 0.005 0.000 0.387 40 T C -2.339 172.344 174.700 -0.028 0.000 1.451 40 T CA -1.380 60.707 62.100 -0.022 0.000 1.363 40 T CB 2.013 70.871 68.868 -0.017 0.000 1.074 40 T HN -0.221 nan 8.240 nan 0.000 0.598 41 P HA 0.227 nan 4.420 nan 0.000 0.251 41 P C 0.233 177.502 177.300 -0.051 0.000 1.223 41 P CA 0.148 63.228 63.100 -0.035 0.000 0.796 41 P CB 0.480 32.163 31.700 -0.028 0.000 1.068 42 S N -2.051 113.607 115.700 -0.070 0.000 2.596 42 S HA 0.293 4.766 4.470 0.005 0.000 0.270 42 S C 0.947 175.450 174.600 -0.161 0.000 1.155 42 S CA -0.515 57.618 58.200 -0.112 0.000 0.827 42 S CB 0.405 63.547 63.200 -0.098 0.000 1.130 42 S HN -0.011 nan 8.310 nan 0.000 0.467 43 C N 1.672 120.793 119.300 -0.298 0.000 2.422 43 C HA -0.015 4.448 4.460 0.005 0.000 0.279 43 C C 2.915 177.689 174.990 -0.358 0.000 1.305 43 C CA 1.514 60.266 59.018 -0.443 0.000 1.757 43 C CB -1.856 25.189 27.740 -1.157 0.000 1.962 43 C HN 1.007 nan 8.230 nan 0.000 0.499 44 T N -1.573 112.805 114.554 -0.293 0.000 3.007 44 T HA -0.133 4.220 4.350 0.005 0.000 0.270 44 T C 1.384 176.067 174.700 -0.028 0.000 1.107 44 T CA 1.912 63.982 62.100 -0.050 0.000 1.118 44 T CB -0.741 68.142 68.868 0.024 0.000 0.889 44 T HN 0.512 nan 8.240 nan 0.000 0.506 45 T N 1.055 115.568 114.554 -0.069 0.000 2.699 45 T HA -0.138 4.216 4.350 0.005 0.000 0.268 45 T C 2.048 176.702 174.700 -0.077 0.000 1.036 45 T CA 1.722 63.788 62.100 -0.058 0.000 1.147 45 T CB -0.654 68.178 68.868 -0.060 0.000 0.862 45 T HN 0.611 nan 8.240 nan 0.000 0.446 46 C N -0.503 118.711 119.300 -0.143 0.000 2.535 46 C HA 0.196 4.659 4.460 0.005 0.000 0.310 46 C C 2.371 177.207 174.990 -0.258 0.000 1.344 46 C CA -0.449 58.426 59.018 -0.239 0.000 1.831 46 C CB -0.642 26.856 27.740 -0.403 0.000 2.284 46 C HN 0.586 nan 8.230 nan 0.000 0.523 47 H N 0.955 120.059 119.070 0.057 0.000 2.551 47 H HA 0.278 4.837 4.556 0.005 0.000 0.266 47 H C 1.517 176.944 175.328 0.164 0.000 0.964 47 H CA 1.323 57.455 56.048 0.141 0.000 1.180 47 H CB -0.213 29.752 29.762 0.340 0.000 1.408 47 H HN 0.574 nan 8.280 nan 0.000 0.563 48 G N -0.150 108.783 108.800 0.222 0.000 2.795 48 G HA2 -0.136 3.827 3.960 0.005 0.000 0.664 48 G HA3 -0.136 3.827 3.960 0.005 0.000 0.664 48 G C 0.836 175.917 174.900 0.302 0.000 1.381 48 G CA 0.081 45.296 45.100 0.193 0.000 0.853 48 G HN 0.450 nan 8.290 nan 0.000 0.545 49 A N -0.562 122.401 122.820 0.238 0.000 2.021 49 A HA 0.405 4.728 4.320 0.005 0.000 0.216 49 A C 1.124 178.876 177.584 0.280 0.000 1.163 49 A CA 2.015 54.227 52.037 0.292 0.000 0.676 49 A CB 0.024 19.140 19.000 0.193 0.000 0.818 49 A HN 1.162 nan 8.150 nan 0.000 0.453 50 D N 0.052 120.563 120.400 0.184 0.000 2.392 50 D HA 0.307 4.950 4.640 0.005 0.000 0.228 50 D C 0.791 177.135 176.300 0.074 0.000 1.074 50 D CA -0.031 54.040 54.000 0.118 0.000 0.838 50 D CB 1.539 42.384 40.800 0.075 0.000 1.067 50 D HN 0.140 nan 8.370 nan 0.000 0.511 51 V N 1.863 121.772 119.914 -0.007 0.000 3.646 51 V HA 0.098 4.221 4.120 0.005 0.000 0.277 51 V C 1.384 177.416 176.094 -0.102 0.000 1.274 51 V CA 1.002 63.262 62.300 -0.068 0.000 1.164 51 V CB -0.914 30.755 31.823 -0.258 0.000 0.926 51 V HN 0.647 nan 8.190 nan 0.000 0.442 52 T N -2.213 112.292 114.554 -0.081 0.000 3.107 52 T HA 0.305 4.658 4.350 0.005 0.000 0.249 52 T C 0.775 175.451 174.700 -0.039 0.000 1.096 52 T CA -0.122 61.932 62.100 -0.076 0.000 1.012 52 T CB -0.049 68.775 68.868 -0.073 0.000 0.977 52 T HN 0.571 nan 8.240 nan 0.000 0.527 53 R N 0.537 121.029 120.500 -0.012 0.000 2.787 53 R HA 0.766 5.109 4.340 0.005 0.000 0.271 53 R C -0.190 176.119 176.300 0.016 0.000 0.993 53 R CA -0.861 55.241 56.100 0.003 0.000 0.993 53 R CB 1.456 31.767 30.300 0.020 0.000 1.155 53 R HN 0.272 nan 8.270 nan 0.000 0.486 54 A N 0.874 123.701 122.820 0.011 0.000 2.445 54 A HA 0.448 4.771 4.320 0.005 0.000 0.242 54 A C 0.441 178.047 177.584 0.036 0.000 1.075 54 A CA 0.277 52.324 52.037 0.016 0.000 0.777 54 A CB 0.288 19.288 19.000 0.000 0.000 1.013 54 A HN 0.797 nan 8.150 nan 0.000 0.493 55 G N -0.084 108.744 108.800 0.046 0.000 2.702 55 G HA2 0.607 4.570 3.960 0.005 0.000 0.254 55 G HA3 0.607 4.570 3.960 0.005 0.000 0.254 55 G C -0.622 174.268 174.900 -0.017 0.000 1.380 55 G CA 0.019 45.138 45.100 0.032 0.000 1.042 55 G HN 1.158 nan 8.290 nan 0.000 0.557 56 Q N -0.945 118.822 119.800 -0.055 0.000 2.479 56 Q HA 0.394 4.737 4.340 0.005 0.000 0.276 56 Q C -0.587 175.363 176.000 -0.083 0.000 0.989 56 Q CA -0.730 55.039 55.803 -0.056 0.000 0.864 56 Q CB 0.533 29.253 28.738 -0.030 0.000 1.444 56 Q HN 0.777 nan 8.270 nan 0.000 0.388 57 T N -1.773 112.742 114.554 -0.066 0.000 2.771 57 T HA 0.602 4.955 4.350 0.005 0.000 0.290 57 T C 1.428 176.107 174.700 -0.035 0.000 1.005 57 T CA 0.531 62.596 62.100 -0.057 0.000 0.944 57 T CB 0.557 69.406 68.868 -0.032 0.000 1.147 57 T HN 0.905 nan 8.240 nan 0.000 0.534 58 R N -0.221 120.266 120.500 -0.021 0.000 2.235 58 R HA 0.081 4.424 4.340 0.005 0.000 0.213 58 R C 2.311 178.606 176.300 -0.008 0.000 1.059 58 R CA 1.683 57.775 56.100 -0.013 0.000 0.997 58 R CB -1.809 28.488 30.300 -0.006 0.000 0.884 58 R HN 0.955 nan 8.270 nan 0.000 0.462 59 T N -4.812 109.739 114.554 -0.005 0.000 3.122 59 T HA 0.404 4.757 4.350 0.005 0.000 0.250 59 T C 1.525 176.222 174.700 -0.005 0.000 1.067 59 T CA 0.781 62.880 62.100 -0.002 0.000 0.966 59 T CB 0.447 69.317 68.868 0.003 0.000 1.002 59 T HN 1.299 nan 8.240 nan 0.000 0.542 60 G N 0.272 109.066 108.800 -0.010 0.000 2.175 60 G HA2 0.003 3.966 3.960 0.005 0.000 0.244 60 G HA3 0.003 3.966 3.960 0.005 0.000 0.244 60 G C 0.235 175.128 174.900 -0.012 0.000 0.982 60 G CA 0.061 45.154 45.100 -0.011 0.000 0.641 60 G HN 1.031 nan 8.290 nan 0.000 0.527 61 K N 0.707 121.100 120.400 -0.013 0.000 2.270 61 K HA 0.728 5.051 4.320 0.005 0.000 0.276 61 K C 0.530 177.115 176.600 -0.026 0.000 1.023 61 K CA 0.397 56.676 56.287 -0.013 0.000 0.955 61 K CB 0.351 32.847 32.500 -0.007 0.000 0.975 61 K HN 1.204 nan 8.250 nan 0.000 0.471 62 E N 1.464 121.652 120.200 -0.021 0.000 3.072 62 E HA -0.050 4.303 4.350 0.005 0.000 0.241 62 E C -0.761 175.817 176.600 -0.036 0.000 0.962 62 E CA 0.752 57.137 56.400 -0.024 0.000 0.955 62 E CB -0.752 28.936 29.700 -0.019 0.000 0.899 62 E HN 0.452 nan 8.360 nan 0.000 0.547 63 I N 4.310 124.859 120.570 -0.036 0.000 2.436 63 I HA 0.405 4.578 4.170 0.005 0.000 0.289 63 I C 0.334 176.439 176.117 -0.020 0.000 1.010 63 I CA -1.208 60.065 61.300 -0.045 0.000 1.098 63 I CB 1.662 39.624 38.000 -0.064 0.000 1.266 63 I HN 0.642 nan 8.210 nan 0.000 0.434 64 A N 8.043 130.840 122.820 -0.038 0.000 2.466 64 A HA 0.386 4.709 4.320 0.005 0.000 0.238 64 A C -2.307 175.257 177.584 -0.034 0.000 1.074 64 A CA -0.809 51.203 52.037 -0.042 0.000 0.774 64 A CB -0.637 18.324 19.000 -0.065 0.000 1.015 64 A HN 0.428 nan 8.150 nan 0.000 0.498 65 P HA 0.016 nan 4.420 nan 0.000 0.266 65 P C 0.571 177.807 177.300 -0.107 0.000 1.193 65 P CA 0.159 63.227 63.100 -0.052 0.000 0.770 65 P CB 0.357 32.017 31.700 -0.066 0.000 0.836 66 L N 0.957 122.111 121.223 -0.117 0.000 2.375 66 L HA 0.073 4.416 4.340 0.005 0.000 0.215 66 L C 1.191 177.923 176.870 -0.230 0.000 1.108 66 L CA 0.291 55.017 54.840 -0.190 0.000 0.830 66 L CB -0.340 41.613 42.059 -0.176 0.000 0.959 66 L HN 0.385 nan 8.230 nan 0.000 0.457 67 A N 0.401 123.099 122.820 -0.204 0.000 2.488 67 A HA 0.208 4.531 4.320 0.005 0.000 0.249 67 A C -1.706 175.759 177.584 -0.199 0.000 1.083 67 A CA -0.972 50.945 52.037 -0.200 0.000 0.768 67 A CB 0.047 18.930 19.000 -0.195 0.000 1.017 67 A HN -0.004 nan 8.150 nan 0.000 0.496 68 P HA -0.135 nan 4.420 nan 0.000 0.222 68 P C 1.590 178.819 177.300 -0.117 0.000 1.147 68 P CA 1.692 64.690 63.100 -0.170 0.000 0.790 68 P CB 0.161 31.807 31.700 -0.090 0.000 0.780 69 S N -1.089 114.548 115.700 -0.104 0.000 2.447 69 S HA -0.018 4.455 4.470 0.005 0.000 0.233 69 S C 1.913 176.463 174.600 -0.083 0.000 1.006 69 S CA 1.015 59.164 58.200 -0.084 0.000 0.957 69 S CB -0.992 62.161 63.200 -0.079 0.000 0.773 69 S HN 0.101 nan 8.310 nan 0.000 0.507 70 A N 0.850 123.611 122.820 -0.098 0.000 2.014 70 A HA 0.332 4.655 4.320 0.005 0.000 0.210 70 A C 1.453 178.981 177.584 -0.093 0.000 1.188 70 A CA 1.020 53.006 52.037 -0.086 0.000 0.731 70 A CB -0.147 18.801 19.000 -0.087 0.000 0.858 70 A HN 0.554 nan 8.150 nan 0.000 0.464 71 T N -0.930 113.550 114.554 -0.124 0.000 3.009 71 T HA 0.474 4.827 4.350 0.005 0.000 0.346 71 T C -2.479 172.129 174.700 -0.154 0.000 1.092 71 T CA -1.477 60.544 62.100 -0.132 0.000 1.080 71 T CB 1.288 70.072 68.868 -0.139 0.000 1.037 71 T HN -0.047 nan 8.240 nan 0.000 0.487 72 P HA -0.101 nan 4.420 nan 0.000 0.217 72 P C 0.889 178.127 177.300 -0.104 0.000 1.148 72 P CA 1.124 64.167 63.100 -0.095 0.000 0.828 72 P CB 0.084 31.746 31.700 -0.063 0.000 0.783 73 D N -2.137 118.198 120.400 -0.109 0.000 2.325 73 D HA -0.030 4.613 4.640 0.005 0.000 0.234 73 D C 0.447 176.647 176.300 -0.166 0.000 1.122 73 D CA -0.027 53.913 54.000 -0.099 0.000 0.850 73 D CB -0.497 40.264 40.800 -0.064 0.000 0.921 73 D HN -0.035 nan 8.370 nan 0.000 0.513 74 R N 0.465 120.781 120.500 -0.307 0.000 2.640 74 R HA 0.018 4.361 4.340 0.005 0.000 0.270 74 R C 0.185 176.176 176.300 -0.516 0.000 1.024 74 R CA -0.086 55.629 56.100 -0.641 0.000 1.085 74 R CB -0.279 29.347 30.300 -1.124 0.000 0.963 74 R HN 0.162 nan 8.270 nan 0.000 0.426 75 F N -0.718 119.236 119.950 0.007 0.000 3.074 75 F HA -0.236 4.292 4.527 0.003 0.000 0.287 75 F C 1.218 177.035 175.800 0.028 0.000 0.932 75 F CA 1.246 59.264 58.000 0.030 0.000 0.995 75 F CB -2.772 36.242 39.000 0.024 0.000 0.966 75 F HN 0.608 nan 8.300 nan 0.000 0.721 76 T N -4.902 109.729 114.554 0.128 0.000 3.044 76 T HA 0.210 4.563 4.350 0.005 0.000 0.260 76 T C 0.102 174.850 174.700 0.080 0.000 1.019 76 T CA 0.318 62.467 62.100 0.082 0.000 0.921 76 T CB 0.829 69.718 68.868 0.034 0.000 1.053 76 T HN 0.320 nan 8.240 nan 0.000 0.533 77 D N 1.807 122.272 120.400 0.108 0.000 2.469 77 D HA 0.277 4.920 4.640 0.005 0.000 0.251 77 D C 1.235 177.608 176.300 0.122 0.000 1.173 77 D CA -0.116 53.944 54.000 0.099 0.000 0.882 77 D CB 2.103 42.963 40.800 0.101 0.000 1.129 77 D HN 0.188 nan 8.370 nan 0.000 0.549 78 S N 2.510 118.262 115.700 0.088 0.000 2.400 78 S HA -0.179 4.294 4.470 0.005 0.000 0.232 78 S C 1.977 176.637 174.600 0.101 0.000 1.025 78 S CA 1.002 59.253 58.200 0.085 0.000 0.993 78 S CB -0.089 63.129 63.200 0.031 0.000 0.808 78 S HN 0.428 nan 8.310 nan 0.000 0.478 79 A N 2.389 125.259 122.820 0.083 0.000 1.898 79 A HA 0.007 4.330 4.320 0.005 0.000 0.216 79 A C 2.325 179.968 177.584 0.098 0.000 1.181 79 A CA 1.389 53.469 52.037 0.072 0.000 0.620 79 A CB -0.746 18.281 19.000 0.044 0.000 0.819 79 A HN 0.557 nan 8.150 nan 0.000 0.442 80 R N -0.351 120.235 120.500 0.143 0.000 2.091 80 R HA -0.110 4.233 4.340 0.005 0.000 0.238 80 R C 1.931 178.432 176.300 0.336 0.000 1.136 80 R CA 1.846 58.089 56.100 0.238 0.000 0.959 80 R CB -0.429 30.024 30.300 0.255 0.000 0.856 80 R HN 0.293 nan 8.270 nan 0.000 0.437 81 V N 1.346 121.433 119.914 0.288 0.000 2.295 81 V HA -0.204 3.919 4.120 0.005 0.000 0.246 81 V C 2.306 178.556 176.094 0.261 0.000 1.049 81 V CA 1.831 64.320 62.300 0.315 0.000 1.024 81 V CB -0.405 31.596 31.823 0.296 0.000 0.648 81 V HN 0.361 nan 8.190 nan 0.000 0.447 82 E N 0.072 120.390 120.200 0.197 0.000 2.106 82 E HA -0.223 4.130 4.350 0.005 0.000 0.192 82 E C 2.165 178.810 176.600 0.076 0.000 0.984 82 E CA 1.311 57.797 56.400 0.143 0.000 0.806 82 E CB -0.244 29.530 29.700 0.124 0.000 0.750 82 E HN 0.629 nan 8.360 nan 0.000 0.458 83 K N 0.016 120.430 120.400 0.024 0.000 1.978 83 K HA -0.186 4.137 4.320 0.005 0.000 0.214 83 K C 2.111 178.605 176.600 -0.177 0.000 1.049 83 K CA 1.768 57.965 56.287 -0.150 0.000 0.939 83 K CB -0.362 31.947 32.500 -0.317 0.000 0.721 83 K HN 0.075 nan 8.250 nan 0.000 0.441 84 W N 1.256 122.606 121.300 0.083 0.000 2.358 84 W HA -0.108 4.552 4.660 0.001 0.000 0.303 84 W C 2.079 178.650 176.519 0.088 0.000 1.208 84 W CA 0.595 57.996 57.345 0.094 0.000 1.274 84 W CB -0.243 29.294 29.460 0.128 0.000 1.138 84 W HN 0.108 nan 8.180 nan 0.000 0.515 85 L N -0.170 121.228 121.223 0.290 0.000 2.083 85 L HA -0.127 4.216 4.340 0.005 0.000 0.209 85 L C 2.638 179.571 176.870 0.104 0.000 1.083 85 L CA 1.420 56.365 54.840 0.174 0.000 0.752 85 L CB -1.361 40.762 42.059 0.106 0.000 0.899 85 L HN 0.162 nan 8.230 nan 0.000 0.433 86 G N -0.207 108.634 108.800 0.068 0.000 2.404 86 G HA2 -0.214 3.749 3.960 0.005 0.000 0.215 86 G HA3 -0.214 3.749 3.960 0.005 0.000 0.215 86 G C 1.725 176.639 174.900 0.024 0.000 1.174 86 G CA 0.355 45.471 45.100 0.027 0.000 0.780 86 G HN 0.284 nan 8.290 nan 0.000 0.537 87 R N 0.165 120.676 120.500 0.018 0.000 2.075 87 R HA -0.006 4.337 4.340 0.005 0.000 0.232 87 R C 2.096 178.445 176.300 0.081 0.000 1.126 87 R CA 1.559 57.675 56.100 0.027 0.000 0.963 87 R CB -0.319 29.985 30.300 0.006 0.000 0.858 87 R HN 0.391 nan 8.270 nan 0.000 0.435 88 N N -0.776 118.009 118.700 0.143 0.000 2.299 88 N HA 0.026 4.769 4.740 0.005 0.000 0.187 88 N C 1.168 176.724 175.510 0.077 0.000 1.099 88 N CA -0.108 53.017 53.050 0.125 0.000 0.867 88 N CB 0.323 38.922 38.487 0.186 0.000 0.974 88 N HN 0.114 nan 8.380 nan 0.000 0.477 89 c N 0.743 119.383 118.600 0.066 0.000 2.453 89 c HA -0.029 4.544 4.570 0.005 0.000 0.277 89 c C 2.340 176.442 174.090 0.020 0.000 1.262 89 c CA 0.819 57.167 56.329 0.031 0.000 1.718 89 c CB -1.161 41.361 42.510 0.020 0.000 2.031 89 c HN 0.528 nan 8.230 nan 0.000 0.480 90 N N 1.219 119.932 118.700 0.022 0.000 2.069 90 N HA -0.126 4.617 4.740 0.005 0.000 0.191 90 N C 1.844 177.361 175.510 0.012 0.000 1.031 90 N CA 1.972 55.029 53.050 0.012 0.000 0.852 90 N CB -0.166 38.327 38.487 0.010 0.000 1.018 90 N HN 0.484 nan 8.380 nan 0.000 0.423 91 S N -0.318 115.394 115.700 0.020 0.000 2.368 91 S HA -0.053 4.420 4.470 0.005 0.000 0.224 91 S C 2.082 176.685 174.600 0.004 0.000 1.029 91 S CA 0.821 59.031 58.200 0.015 0.000 0.988 91 S CB -0.308 62.907 63.200 0.026 0.000 0.838 91 S HN 0.079 nan 8.310 nan 0.000 0.462 92 V N 1.591 121.506 119.914 0.002 0.000 2.374 92 V HA 0.089 4.212 4.120 0.005 0.000 0.241 92 V C 2.015 178.098 176.094 -0.018 0.000 1.034 92 V CA 1.240 63.530 62.300 -0.017 0.000 1.037 92 V CB -0.494 31.309 31.823 -0.034 0.000 0.682 92 V HN 0.401 nan 8.190 nan 0.000 0.463 93 I N 0.243 120.805 120.570 -0.013 0.000 3.030 93 I HA 0.267 4.440 4.170 0.005 0.000 0.270 93 I C 1.767 177.879 176.117 -0.009 0.000 1.211 93 I CA 1.070 62.361 61.300 -0.014 0.000 1.479 93 I CB -0.055 37.937 38.000 -0.014 0.000 1.105 93 I HN 0.492 nan 8.210 nan 0.000 0.447 94 G N 2.181 110.978 108.800 -0.005 0.000 2.157 94 G HA2 -0.238 3.725 3.960 0.005 0.000 0.239 94 G HA3 -0.238 3.725 3.960 0.005 0.000 0.239 94 G C 0.302 175.200 174.900 -0.003 0.000 0.982 94 G CA 0.229 45.327 45.100 -0.004 0.000 0.650 94 G HN 0.553 nan 8.290 nan 0.000 0.527 95 R N -1.391 119.107 120.500 -0.002 0.000 2.741 95 R HA 0.581 4.924 4.340 0.005 0.000 0.274 95 R C -1.760 174.540 176.300 -0.001 0.000 1.029 95 R CA -1.037 55.061 56.100 -0.002 0.000 0.880 95 R CB 0.109 30.407 30.300 -0.004 0.000 1.264 95 R HN -0.047 nan 8.270 nan 0.000 0.465 96 D N 0.348 120.748 120.400 -0.001 0.000 2.399 96 D HA 0.181 4.824 4.640 0.005 0.000 0.241 96 D C -0.131 176.163 176.300 -0.009 0.000 1.133 96 D CA -0.063 53.936 54.000 -0.001 0.000 0.890 96 D CB 0.651 41.452 40.800 0.002 0.000 1.201 96 D HN 0.409 nan 8.370 nan 0.000 0.432 97 c N 1.465 120.054 118.600 -0.018 0.000 2.657 97 c HA 0.314 4.887 4.570 0.005 0.000 0.404 97 c C 1.246 175.310 174.090 -0.044 0.000 1.291 97 c CA -0.490 55.817 56.329 -0.036 0.000 2.218 97 c CB -0.153 42.324 42.510 -0.056 0.000 2.687 97 c HN 0.683 nan 8.230 nan 0.000 0.634 98 T N 0.991 115.520 114.554 -0.042 0.000 2.828 98 T HA 0.220 4.573 4.350 0.005 0.000 0.290 98 T C -1.682 172.980 174.700 -0.063 0.000 1.019 98 T CA -1.100 60.981 62.100 -0.032 0.000 1.031 98 T CB 0.639 69.496 68.868 -0.019 0.000 1.001 98 T HN 0.471 nan 8.240 nan 0.000 0.531 99 P HA -0.033 nan 4.420 nan 0.000 0.216 99 P C 1.816 179.098 177.300 -0.030 0.000 1.153 99 P CA 1.531 64.630 63.100 -0.002 0.000 0.858 99 P CB -0.577 31.183 31.700 0.101 0.000 0.789 100 G N 0.030 108.824 108.800 -0.010 0.000 2.418 100 G HA2 -0.249 3.714 3.960 0.005 0.000 0.217 100 G HA3 -0.249 3.714 3.960 0.005 0.000 0.217 100 G C 1.528 176.405 174.900 -0.038 0.000 1.158 100 G CA 0.643 45.739 45.100 -0.007 0.000 0.771 100 G HN 0.279 nan 8.290 nan 0.000 0.545 101 E N 0.345 120.509 120.200 -0.059 0.000 2.077 101 E HA -0.085 4.268 4.350 0.005 0.000 0.193 101 E C 2.569 179.101 176.600 -0.113 0.000 0.989 101 E CA 0.949 57.309 56.400 -0.066 0.000 0.800 101 E CB -0.036 29.630 29.700 -0.057 0.000 0.746 101 E HN 0.385 nan 8.360 nan 0.000 0.452 102 K N 0.508 120.770 120.400 -0.229 0.000 2.057 102 K HA -0.121 4.202 4.320 0.005 0.000 0.207 102 K C 2.242 178.658 176.600 -0.307 0.000 1.049 102 K CA 1.075 57.108 56.287 -0.424 0.000 0.931 102 K CB -0.167 31.733 32.500 -1.000 0.000 0.714 102 K HN 0.047 nan 8.250 nan 0.000 0.440 103 A N 2.315 125.040 122.820 -0.158 0.000 1.865 103 A HA -0.230 4.093 4.320 0.005 0.000 0.217 103 A C 1.697 179.283 177.584 0.003 0.000 1.191 103 A CA 2.069 54.120 52.037 0.024 0.000 0.623 103 A CB -0.554 18.488 19.000 0.072 0.000 0.826 103 A HN 0.185 nan 8.150 nan 0.000 0.444 104 D N 0.031 120.427 120.400 -0.008 0.000 2.104 104 D HA -0.130 4.513 4.640 0.005 0.000 0.194 104 D C 1.962 178.289 176.300 0.045 0.000 0.994 104 D CA 1.149 55.158 54.000 0.015 0.000 0.830 104 D CB -0.429 40.371 40.800 0.000 0.000 0.959 104 D HN 0.449 nan 8.370 nan 0.000 0.452 105 L N 0.138 121.377 121.223 0.026 0.000 2.017 105 L HA -0.133 4.210 4.340 0.005 0.000 0.208 105 L C 2.588 179.472 176.870 0.023 0.000 1.073 105 L CA 0.747 55.636 54.840 0.082 0.000 0.745 105 L CB -0.325 41.773 42.059 0.065 0.000 0.894 105 L HN 0.044 nan 8.230 nan 0.000 0.432 106 L N -0.708 120.453 121.223 -0.103 0.000 2.093 106 L HA -0.171 4.172 4.340 0.005 0.000 0.208 106 L C 2.859 179.643 176.870 -0.144 0.000 1.085 106 L CA 0.986 55.669 54.840 -0.262 0.000 0.755 106 L CB -0.704 41.191 42.059 -0.272 0.000 0.904 106 L HN 0.249 nan 8.230 nan 0.000 0.435 107 A N -0.468 122.338 122.820 -0.024 0.000 1.908 107 A HA -0.280 4.043 4.320 0.005 0.000 0.218 107 A C 1.987 179.603 177.584 0.053 0.000 1.181 107 A CA 1.735 53.784 52.037 0.019 0.000 0.627 107 A CB -0.961 18.070 19.000 0.051 0.000 0.818 107 A HN 0.619 nan 8.150 nan 0.000 0.445 108 W N 0.566 121.813 121.300 -0.089 0.000 2.378 108 W HA -0.099 4.565 4.660 0.005 0.000 0.313 108 W C 1.842 178.293 176.519 -0.113 0.000 1.197 108 W CA 1.793 59.083 57.345 -0.092 0.000 1.304 108 W CB -0.571 28.830 29.460 -0.098 0.000 1.148 108 W HN 0.233 nan 8.180 nan 0.000 0.494 109 L N 0.754 121.819 121.223 -0.264 0.000 2.042 109 L HA -0.209 4.134 4.340 0.005 0.000 0.210 109 L C 2.582 179.317 176.870 -0.225 0.000 1.076 109 L CA 1.573 56.143 54.840 -0.450 0.000 0.749 109 L CB -1.372 40.573 42.059 -0.191 0.000 0.893 109 L HN 0.124 nan 8.230 nan 0.000 0.432 110 A N -0.460 122.305 122.820 -0.091 0.000 2.168 110 A HA 0.108 4.431 4.320 0.005 0.000 0.215 110 A C 2.107 179.657 177.584 -0.057 0.000 1.152 110 A CA 1.219 53.278 52.037 0.037 0.000 0.716 110 A CB -0.409 18.621 19.000 0.050 0.000 0.794 110 A HN 0.382 nan 8.150 nan 0.000 0.465 111 A N -1.067 121.666 122.820 -0.145 0.000 2.387 111 A HA 0.313 4.636 4.320 0.005 0.000 0.234 111 A C 0.900 178.369 177.584 -0.193 0.000 1.253 111 A CA -0.230 51.733 52.037 -0.124 0.000 0.894 111 A CB 0.001 18.950 19.000 -0.085 0.000 0.963 111 A HN 0.438 nan 8.150 nan 0.000 0.508 112 Q N 0.000 119.626 119.800 -0.290 0.000 2.315 112 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 112 Q CA 0.000 55.619 55.803 -0.307 0.000 1.022 112 Q CB 0.000 28.451 28.738 -0.479 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481