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 1dw3_1_A 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 D N -0.879 119.534 120.400 0.021 0.000 2.398 2 D HA 0.412 5.052 4.640 0.000 0.000 0.210 2 D C 0.750 177.059 176.300 0.016 0.000 1.094 2 D CA 0.781 54.791 54.000 0.016 0.000 0.839 2 D CB 1.243 42.053 40.800 0.016 0.000 0.963 2 D HN 0.489 nan 8.370 nan 0.000 0.506 3 T N -1.169 113.399 114.554 0.023 0.000 2.731 3 T HA 0.573 4.923 4.350 0.000 0.000 0.300 3 T C -1.476 173.242 174.700 0.031 0.000 1.283 3 T CA -0.454 61.659 62.100 0.022 0.000 1.005 3 T CB 1.319 70.200 68.868 0.021 0.000 1.420 3 T HN 0.117 nan 8.240 nan 0.000 0.503 4 S N 0.924 116.641 115.700 0.029 0.000 2.664 4 S HA 0.639 5.109 4.470 0.000 0.000 0.304 4 S C -2.172 172.466 174.600 0.063 0.000 1.099 4 S CA -1.310 56.915 58.200 0.041 0.000 1.003 4 S CB 1.491 64.706 63.200 0.026 0.000 1.092 4 S HN 0.485 nan 8.310 nan 0.000 0.525 5 P HA -0.034 nan 4.420 nan 0.000 0.215 5 P C 1.539 178.870 177.300 0.051 0.000 1.153 5 P CA 1.956 65.123 63.100 0.111 0.000 0.853 5 P CB -0.267 31.518 31.700 0.142 0.000 0.788 6 A N -0.258 122.583 122.820 0.034 0.000 1.902 6 A HA -0.256 4.064 4.320 0.000 0.000 0.217 6 A C 2.293 179.879 177.584 0.004 0.000 1.181 6 A CA 1.597 53.645 52.037 0.017 0.000 0.623 6 A CB -1.366 17.642 19.000 0.013 0.000 0.818 6 A HN 0.183 nan 8.150 nan 0.000 0.443 7 Q N -0.450 119.349 119.800 -0.002 0.000 2.096 7 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 7 Q C 2.122 178.085 176.000 -0.061 0.000 0.982 7 Q CA 1.538 57.326 55.803 -0.025 0.000 0.850 7 Q CB -0.357 28.369 28.738 -0.021 0.000 0.901 7 Q HN 0.692 nan 8.270 nan 0.000 0.422 8 L N 0.119 121.311 121.223 -0.051 0.000 1.994 8 L HA -0.219 4.121 4.340 0.000 0.000 0.208 8 L C 2.353 179.150 176.870 -0.122 0.000 1.071 8 L CA 1.099 55.862 54.840 -0.127 0.000 0.745 8 L CB -0.462 41.596 42.059 -0.003 0.000 0.892 8 L HN 0.247 nan 8.230 nan 0.000 0.431 9 I N 0.022 120.607 120.570 0.025 0.000 2.208 9 I HA -0.312 3.858 4.170 0.000 0.000 0.245 9 I C 2.798 178.944 176.117 0.049 0.000 1.097 9 I CA 1.312 62.670 61.300 0.096 0.000 1.363 9 I CB -0.519 37.517 38.000 0.061 0.000 1.051 9 I HN 0.216 nan 8.210 nan 0.000 0.413 10 A N 0.821 123.640 122.820 -0.002 0.000 1.933 10 A HA -0.118 4.202 4.320 0.000 0.000 0.218 10 A C 2.440 180.004 177.584 -0.034 0.000 1.175 10 A CA 1.881 53.914 52.037 -0.008 0.000 0.628 10 A CB -1.387 17.604 19.000 -0.014 0.000 0.814 10 A HN 0.476 nan 8.150 nan 0.000 0.444 11 G N -1.669 107.063 108.800 -0.114 0.000 2.402 11 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 11 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 11 G C 1.482 176.310 174.900 -0.120 0.000 1.162 11 G CA 1.053 46.058 45.100 -0.159 0.000 0.777 11 G HN 0.618 nan 8.290 nan 0.000 0.539 12 Y N 0.844 121.146 120.300 0.003 0.000 2.181 12 Y HA -0.072 4.478 4.550 -0.000 0.000 0.288 12 Y C 2.946 178.848 175.900 0.002 0.000 1.146 12 Y CA 1.256 59.358 58.100 0.003 0.000 1.164 12 Y CB 0.015 38.475 38.460 -0.001 0.000 0.982 12 Y HN 0.254 nan 8.280 nan 0.000 0.515 13 E N 0.191 120.478 120.200 0.146 0.000 2.077 13 E HA -0.241 4.109 4.350 0.000 0.000 0.193 13 E C 2.413 179.048 176.600 0.058 0.000 0.989 13 E CA 0.935 57.385 56.400 0.084 0.000 0.800 13 E CB -0.266 29.468 29.700 0.056 0.000 0.746 13 E HN 0.486 nan 8.360 nan 0.000 0.452 14 A N 1.402 124.246 122.820 0.041 0.000 1.902 14 A HA -0.123 4.197 4.320 0.000 0.000 0.217 14 A C 2.371 179.976 177.584 0.036 0.000 1.181 14 A CA 1.731 53.783 52.037 0.026 0.000 0.623 14 A CB -0.587 18.418 19.000 0.007 0.000 0.818 14 A HN 0.299 nan 8.150 nan 0.000 0.443 15 A N -0.455 122.398 122.820 0.055 0.000 1.929 15 A HA 0.276 4.596 4.320 0.000 0.000 0.216 15 A C 2.401 180.020 177.584 0.059 0.000 1.176 15 A CA 1.737 53.811 52.037 0.062 0.000 0.628 15 A CB -0.764 18.294 19.000 0.095 0.000 0.816 15 A HN 1.002 nan 8.150 nan 0.000 0.444 16 A N -1.766 121.095 122.820 0.068 0.000 2.016 16 A HA 0.368 4.688 4.320 0.000 0.000 0.217 16 A C 1.962 179.566 177.584 0.033 0.000 1.162 16 A CA 1.448 53.514 52.037 0.048 0.000 0.662 16 A CB -0.868 18.161 19.000 0.049 0.000 0.812 16 A HN 1.884 nan 8.150 nan 0.000 0.450 17 G N -2.628 106.191 108.800 0.032 0.000 2.136 17 G HA2 0.238 4.198 3.960 0.000 0.000 0.242 17 G HA3 0.238 4.198 3.960 0.000 0.000 0.242 17 G C 0.179 175.092 174.900 0.021 0.000 0.989 17 G CA 0.586 45.700 45.100 0.022 0.000 0.682 17 G HN 1.928 nan 8.290 nan 0.000 0.522 18 A N -1.019 121.816 122.820 0.025 0.000 2.605 18 A HA 0.871 5.191 4.320 0.000 0.000 0.294 18 A C -3.015 174.585 177.584 0.026 0.000 1.062 18 A CA -0.853 51.196 52.037 0.021 0.000 0.682 18 A CB 1.319 20.329 19.000 0.017 0.000 1.278 18 A HN 0.156 nan 8.150 nan 0.000 0.410 19 P HA 0.473 nan 4.420 nan 0.000 0.274 19 P C 0.039 177.355 177.300 0.027 0.000 1.231 19 P CA 0.058 63.173 63.100 0.025 0.000 0.790 19 P CB 0.778 32.490 31.700 0.020 0.000 0.951 20 A N 1.528 124.368 122.820 0.033 0.000 2.425 20 A HA 0.264 4.584 4.320 0.000 0.000 0.242 20 A C 0.130 177.730 177.584 0.027 0.000 1.077 20 A CA 0.333 52.389 52.037 0.032 0.000 0.781 20 A CB -0.284 18.739 19.000 0.038 0.000 1.020 20 A HN 0.540 nan 8.150 nan 0.000 0.494 21 D N 1.143 121.557 120.400 0.024 0.000 2.421 21 D HA 0.491 5.131 4.640 0.000 0.000 0.254 21 D C 0.779 177.098 176.300 0.032 0.000 1.238 21 D CA 0.196 54.209 54.000 0.022 0.000 0.919 21 D CB 1.188 41.993 40.800 0.008 0.000 1.152 21 D HN 0.451 nan 8.370 nan 0.000 0.552 22 A N 3.257 126.115 122.820 0.063 0.000 1.978 22 A HA -0.127 4.193 4.320 0.000 0.000 0.220 22 A C 1.941 179.552 177.584 0.045 0.000 1.170 22 A CA 2.297 54.410 52.037 0.126 0.000 0.636 22 A CB -0.602 18.518 19.000 0.199 0.000 0.810 22 A HN 0.616 nan 8.150 nan 0.000 0.448 23 E N 0.217 120.419 120.200 0.004 0.000 2.072 23 E HA -0.186 4.164 4.350 0.000 0.000 0.191 23 E C 2.124 178.655 176.600 -0.115 0.000 0.985 23 E CA 1.265 57.626 56.400 -0.065 0.000 0.801 23 E CB -0.635 29.046 29.700 -0.030 0.000 0.750 23 E HN 0.751 nan 8.360 nan 0.000 0.452 24 R N -0.467 119.991 120.500 -0.070 0.000 2.115 24 R HA -0.020 4.320 4.340 0.000 0.000 0.230 24 R C 2.792 179.034 176.300 -0.096 0.000 1.111 24 R CA 0.919 56.976 56.100 -0.072 0.000 0.976 24 R CB -0.369 29.908 30.300 -0.039 0.000 0.870 24 R HN 0.459 nan 8.270 nan 0.000 0.445 25 G N 0.861 109.612 108.800 -0.082 0.000 2.404 25 G HA2 -0.278 3.682 3.960 0.000 0.000 0.215 25 G HA3 -0.278 3.682 3.960 0.000 0.000 0.215 25 G C 1.442 176.186 174.900 -0.260 0.000 1.174 25 G CA 0.313 45.379 45.100 -0.056 0.000 0.780 25 G HN 0.224 nan 8.290 nan 0.000 0.537 26 R N 0.515 120.614 120.500 -0.669 0.000 2.083 26 R HA -0.043 4.297 4.340 0.000 0.000 0.237 26 R C 2.858 178.811 176.300 -0.579 0.000 1.137 26 R CA 1.548 56.876 56.100 -1.287 0.000 0.951 26 R CB -0.384 29.072 30.300 -1.408 0.000 0.851 26 R HN 0.303 nan 8.270 nan 0.000 0.434 27 A N 0.907 123.533 122.820 -0.324 0.000 1.898 27 A HA -0.153 4.167 4.320 0.000 0.000 0.216 27 A C 2.007 179.520 177.584 -0.118 0.000 1.181 27 A CA 1.061 52.990 52.037 -0.181 0.000 0.620 27 A CB -0.510 18.416 19.000 -0.123 0.000 0.819 27 A HN 0.365 nan 8.150 nan 0.000 0.442 28 L N -1.731 119.436 121.223 -0.094 0.000 2.056 28 L HA -0.010 4.330 4.340 0.000 0.000 0.207 28 L C 2.157 179.021 176.870 -0.010 0.000 1.078 28 L CA 1.927 56.741 54.840 -0.043 0.000 0.749 28 L CB -0.817 41.230 42.059 -0.019 0.000 0.901 28 L HN 0.414 nan 8.230 nan 0.000 0.433 29 F N -0.353 119.509 119.950 -0.146 0.000 2.134 29 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 29 F C 1.999 177.758 175.800 -0.068 0.000 1.097 29 F CA 1.662 59.615 58.000 -0.077 0.000 1.264 29 F CB -0.060 38.892 39.000 -0.080 0.000 1.001 29 F HN 0.027 nan 8.300 nan 0.000 0.479 30 L N -0.117 121.148 121.223 0.070 0.000 2.478 30 L HA 0.010 4.349 4.340 0.000 0.000 0.223 30 L C 1.337 178.188 176.870 -0.033 0.000 1.140 30 L CA 0.171 55.029 54.840 0.029 0.000 0.842 30 L CB -1.049 41.008 42.059 -0.004 0.000 0.953 30 L HN 0.128 nan 8.230 nan 0.000 0.452 31 S N -0.622 115.045 115.700 -0.054 0.000 2.584 31 S HA 0.102 4.572 4.470 0.000 0.000 0.270 31 S C 0.300 174.868 174.600 -0.054 0.000 1.346 31 S CA -0.486 57.683 58.200 -0.051 0.000 1.018 31 S CB 0.841 64.011 63.200 -0.050 0.000 0.899 31 S HN 0.068 nan 8.310 nan 0.000 0.542 32 T N 3.154 117.683 114.554 -0.041 0.000 2.749 32 T HA 0.410 4.760 4.350 0.000 0.000 0.287 32 T C -0.407 174.272 174.700 -0.035 0.000 0.970 32 T CA -0.587 61.491 62.100 -0.038 0.000 0.980 32 T CB 1.010 69.862 68.868 -0.027 0.000 0.924 32 T HN 0.563 nan 8.240 nan 0.000 0.456 33 Q N 1.650 121.428 119.800 -0.037 0.000 2.297 33 Q HA 0.644 4.984 4.340 0.000 0.000 0.268 33 Q C 0.725 176.710 176.000 -0.025 0.000 1.045 33 Q CA -0.491 55.293 55.803 -0.031 0.000 0.861 33 Q CB 1.737 30.454 28.738 -0.035 0.000 1.344 33 Q HN 0.907 nan 8.270 nan 0.000 0.452 34 T N -1.598 112.943 114.554 -0.020 0.000 3.004 34 T HA 0.226 4.576 4.350 0.000 0.000 0.266 34 T C 1.123 175.815 174.700 -0.014 0.000 0.986 34 T CA 0.582 62.672 62.100 -0.016 0.000 0.902 34 T CB 0.229 69.088 68.868 -0.014 0.000 1.118 34 T HN 0.576 nan 8.240 nan 0.000 0.522 35 G N 0.659 109.450 108.800 -0.014 0.000 2.880 35 G HA2 0.452 4.412 3.960 0.000 0.000 0.209 35 G HA3 0.452 4.412 3.960 0.000 0.000 0.209 35 G C 0.930 175.824 174.900 -0.010 0.000 1.157 35 G CA 0.759 45.852 45.100 -0.012 0.000 0.779 35 G HN 0.682 nan 8.290 nan 0.000 0.539 36 G N -0.036 108.757 108.800 -0.012 0.000 2.849 36 G HA2 0.438 4.398 3.960 0.000 0.000 0.174 36 G HA3 0.438 4.398 3.960 0.000 0.000 0.174 36 G C -0.265 174.630 174.900 -0.008 0.000 1.370 36 G CA -0.788 44.307 45.100 -0.009 0.000 1.040 36 G HN 0.207 nan 8.290 nan 0.000 0.582 37 K N 1.642 122.038 120.400 -0.007 0.000 2.326 37 K HA 0.151 4.471 4.320 0.000 0.000 0.275 37 K C -1.333 175.262 176.600 -0.009 0.000 1.018 37 K CA -1.276 55.007 56.287 -0.006 0.000 0.962 37 K CB 1.885 34.383 32.500 -0.002 0.000 0.953 37 K HN 0.172 nan 8.250 nan 0.000 0.475 38 P HA -0.220 nan 4.420 nan 0.000 0.216 38 P C 0.384 177.677 177.300 -0.011 0.000 1.150 38 P CA 1.521 64.615 63.100 -0.009 0.000 0.837 38 P CB 0.153 31.848 31.700 -0.007 0.000 0.786 39 D N -0.171 120.223 120.400 -0.010 0.000 2.349 39 D HA -0.038 4.602 4.640 0.000 0.000 0.224 39 D C 0.283 176.572 176.300 -0.018 0.000 1.029 39 D CA 0.621 54.614 54.000 -0.012 0.000 0.879 39 D CB -0.738 40.057 40.800 -0.009 0.000 0.906 39 D HN 0.237 nan 8.370 nan 0.000 0.528 40 T N -1.868 112.674 114.554 -0.020 0.000 3.410 40 T HA 0.320 4.670 4.350 0.000 0.000 0.328 40 T C -2.251 172.428 174.700 -0.036 0.000 1.567 40 T CA -1.347 60.735 62.100 -0.030 0.000 1.626 40 T CB 1.764 70.616 68.868 -0.026 0.000 0.939 40 T HN -0.250 nan 8.240 nan 0.000 0.656 41 P HA 0.090 nan 4.420 nan 0.000 0.223 41 P C 0.480 177.747 177.300 -0.055 0.000 1.151 41 P CA 0.565 63.642 63.100 -0.038 0.000 0.787 41 P CB 0.375 32.056 31.700 -0.032 0.000 0.788 42 S N -2.637 113.018 115.700 -0.074 0.000 2.607 42 S HA 0.315 4.785 4.470 0.000 0.000 0.273 42 S C 1.072 175.565 174.600 -0.178 0.000 1.148 42 S CA -0.634 57.495 58.200 -0.117 0.000 0.833 42 S CB 0.459 63.600 63.200 -0.098 0.000 1.130 42 S HN 0.001 nan 8.310 nan 0.000 0.470 43 C N 1.586 120.692 119.300 -0.324 0.000 2.422 43 C HA -0.014 4.446 4.460 0.000 0.000 0.279 43 C C 2.891 177.640 174.990 -0.401 0.000 1.305 43 C CA 1.482 60.195 59.018 -0.508 0.000 1.757 43 C CB -1.896 25.053 27.740 -1.318 0.000 1.962 43 C HN 1.007 nan 8.230 nan 0.000 0.499 44 T N -1.584 112.791 114.554 -0.298 0.000 3.007 44 T HA -0.126 4.224 4.350 0.000 0.000 0.270 44 T C 1.395 176.082 174.700 -0.023 0.000 1.107 44 T CA 1.888 63.970 62.100 -0.030 0.000 1.118 44 T CB -0.752 68.149 68.868 0.055 0.000 0.889 44 T HN 0.508 nan 8.240 nan 0.000 0.506 45 T N 0.966 115.478 114.554 -0.071 0.000 2.759 45 T HA -0.108 4.242 4.350 0.000 0.000 0.269 45 T C 2.029 176.687 174.700 -0.070 0.000 1.042 45 T CA 1.563 63.630 62.100 -0.056 0.000 1.140 45 T CB -0.599 68.232 68.868 -0.062 0.000 0.864 45 T HN 0.596 nan 8.240 nan 0.000 0.455 46 C N -0.417 118.804 119.300 -0.131 0.000 2.563 46 C HA 0.190 4.650 4.460 0.000 0.000 0.346 46 C C 2.309 177.187 174.990 -0.187 0.000 1.334 46 C CA -0.435 58.459 59.018 -0.207 0.000 1.938 46 C CB -0.579 26.939 27.740 -0.371 0.000 2.445 46 C HN 0.588 nan 8.230 nan 0.000 0.541 47 H N 0.949 120.060 119.070 0.069 0.000 2.563 47 H HA 0.285 4.841 4.556 -0.000 0.000 0.264 47 H C 1.502 176.941 175.328 0.186 0.000 0.957 47 H CA 1.232 57.379 56.048 0.165 0.000 1.173 47 H CB -0.205 29.773 29.762 0.359 0.000 1.420 47 H HN 0.568 nan 8.280 nan 0.000 0.551 48 G N 0.091 109.027 108.800 0.228 0.000 2.814 48 G HA2 -0.159 3.801 3.960 0.000 0.000 0.677 48 G HA3 -0.159 3.801 3.960 0.000 0.000 0.677 48 G C 0.831 175.914 174.900 0.304 0.000 1.429 48 G CA 0.047 45.266 45.100 0.198 0.000 0.868 48 G HN 0.449 nan 8.290 nan 0.000 0.553 49 A N -0.587 122.369 122.820 0.226 0.000 2.123 49 A HA 0.409 4.729 4.320 0.000 0.000 0.214 49 A C 1.079 178.816 177.584 0.255 0.000 1.152 49 A CA 1.941 54.131 52.037 0.255 0.000 0.728 49 A CB 0.101 19.198 19.000 0.162 0.000 0.814 49 A HN 1.028 nan 8.150 nan 0.000 0.464 50 D N 0.114 120.627 120.400 0.188 0.000 2.461 50 D HA 0.299 4.939 4.640 0.000 0.000 0.240 50 D C 0.843 177.195 176.300 0.088 0.000 1.094 50 D CA -0.081 53.995 54.000 0.127 0.000 0.868 50 D CB 1.487 42.336 40.800 0.081 0.000 1.062 50 D HN 0.110 nan 8.370 nan 0.000 0.530 51 V N 1.978 121.905 119.914 0.022 0.000 3.573 51 V HA 0.033 4.153 4.120 0.000 0.000 0.270 51 V C 1.575 177.629 176.094 -0.066 0.000 1.221 51 V CA 1.317 63.599 62.300 -0.030 0.000 1.163 51 V CB -1.083 30.626 31.823 -0.191 0.000 0.847 51 V HN 0.614 nan 8.190 nan 0.000 0.468 52 T N -2.085 112.435 114.554 -0.057 0.000 3.100 52 T HA 0.218 4.568 4.350 0.000 0.000 0.253 52 T C 0.930 175.617 174.700 -0.022 0.000 1.118 52 T CA 0.008 62.074 62.100 -0.056 0.000 1.058 52 T CB -0.064 68.771 68.868 -0.056 0.000 0.953 52 T HN 0.597 nan 8.240 nan 0.000 0.515 53 R N 0.529 121.033 120.500 0.007 0.000 2.782 53 R HA 0.770 5.110 4.340 0.000 0.000 0.258 53 R C -0.071 176.246 176.300 0.029 0.000 1.055 53 R CA -0.807 55.302 56.100 0.016 0.000 1.065 53 R CB 1.010 31.326 30.300 0.027 0.000 1.172 53 R HN 0.259 nan 8.270 nan 0.000 0.510 54 A N 0.469 123.302 122.820 0.022 0.000 2.407 54 A HA 0.483 4.803 4.320 0.000 0.000 0.248 54 A C 0.356 177.968 177.584 0.046 0.000 1.082 54 A CA 0.173 52.225 52.037 0.026 0.000 0.785 54 A CB 0.383 19.388 19.000 0.008 0.000 1.020 54 A HN 0.769 nan 8.150 nan 0.000 0.489 55 G N -0.032 108.802 108.800 0.056 0.000 2.702 55 G HA2 0.610 4.570 3.960 0.000 0.000 0.254 55 G HA3 0.610 4.570 3.960 0.000 0.000 0.254 55 G C -0.841 174.055 174.900 -0.006 0.000 1.380 55 G CA -0.240 44.886 45.100 0.045 0.000 1.042 55 G HN 1.048 nan 8.290 nan 0.000 0.557 56 Q N -0.478 119.298 119.800 -0.040 0.000 2.320 56 Q HA 0.382 4.722 4.340 0.000 0.000 0.272 56 Q C -0.369 175.587 176.000 -0.073 0.000 1.023 56 Q CA -0.828 54.948 55.803 -0.045 0.000 0.855 56 Q CB 0.410 29.134 28.738 -0.023 0.000 1.367 56 Q HN 0.761 nan 8.270 nan 0.000 0.406 57 T N -0.346 114.169 114.554 -0.064 0.000 2.698 57 T HA 0.321 4.671 4.350 0.000 0.000 0.295 57 T C 1.043 175.719 174.700 -0.041 0.000 1.007 57 T CA -0.526 61.538 62.100 -0.061 0.000 0.980 57 T CB 0.718 69.564 68.868 -0.038 0.000 1.036 57 T HN 0.552 nan 8.240 nan 0.000 0.526 58 R N -0.286 120.196 120.500 -0.031 0.000 2.328 58 R HA 0.020 4.360 4.340 0.000 0.000 0.207 58 R C 1.605 177.898 176.300 -0.012 0.000 1.056 58 R CA 0.660 56.748 56.100 -0.020 0.000 1.016 58 R CB -0.832 29.460 30.300 -0.014 0.000 0.872 58 R HN 0.680 nan 8.270 nan 0.000 0.471 59 T N -1.091 113.457 114.554 -0.011 0.000 3.054 59 T HA 0.207 4.557 4.350 0.000 0.000 0.255 59 T C 0.843 175.539 174.700 -0.008 0.000 1.035 59 T CA 0.715 62.811 62.100 -0.006 0.000 0.941 59 T CB 0.622 69.489 68.868 -0.002 0.000 1.026 59 T HN 0.509 nan 8.240 nan 0.000 0.533 60 G N 2.172 110.964 108.800 -0.013 0.000 2.141 60 G HA2 -0.189 3.771 3.960 0.000 0.000 0.231 60 G HA3 -0.189 3.771 3.960 0.000 0.000 0.231 60 G C -0.003 174.889 174.900 -0.012 0.000 0.984 60 G CA -0.392 44.701 45.100 -0.012 0.000 0.660 60 G HN 0.382 nan 8.290 nan 0.000 0.525 61 K N 0.810 121.201 120.400 -0.015 0.000 2.185 61 K HA 0.341 4.661 4.320 0.000 0.000 0.271 61 K C 0.465 177.051 176.600 -0.023 0.000 1.013 61 K CA -0.578 55.700 56.287 -0.015 0.000 0.943 61 K CB 1.377 33.869 32.500 -0.014 0.000 0.998 61 K HN 0.502 nan 8.250 nan 0.000 0.468 62 E N 2.335 122.523 120.200 -0.019 0.000 2.384 62 E HA 0.084 4.434 4.350 0.000 0.000 0.266 62 E C -0.723 175.859 176.600 -0.030 0.000 1.012 62 E CA -0.128 56.259 56.400 -0.020 0.000 0.901 62 E CB 0.479 30.171 29.700 -0.015 0.000 0.967 62 E HN 0.341 nan 8.360 nan 0.000 0.435 63 I N 3.566 124.119 120.570 -0.028 0.000 2.406 63 I HA 0.324 4.494 4.170 0.000 0.000 0.290 63 I C 0.222 176.334 176.117 -0.009 0.000 0.999 63 I CA -0.911 60.369 61.300 -0.034 0.000 1.124 63 I CB 1.730 39.703 38.000 -0.045 0.000 1.289 63 I HN 0.576 nan 8.210 nan 0.000 0.441 64 A N 7.939 130.741 122.820 -0.029 0.000 2.520 64 A HA 0.351 4.671 4.320 0.000 0.000 0.235 64 A C -2.321 175.255 177.584 -0.014 0.000 1.065 64 A CA -0.785 51.233 52.037 -0.032 0.000 0.764 64 A CB -0.669 18.295 19.000 -0.060 0.000 1.002 64 A HN 0.429 nan 8.150 nan 0.000 0.502 65 P HA 0.017 nan 4.420 nan 0.000 0.264 65 P C 0.733 177.991 177.300 -0.070 0.000 1.183 65 P CA 0.051 63.137 63.100 -0.023 0.000 0.763 65 P CB 0.404 32.078 31.700 -0.043 0.000 0.807 66 L N 1.548 122.728 121.223 -0.072 0.000 2.240 66 L HA 0.009 4.349 4.340 0.000 0.000 0.211 66 L C 1.122 177.894 176.870 -0.163 0.000 1.106 66 L CA 0.441 55.194 54.840 -0.144 0.000 0.793 66 L CB -0.359 41.592 42.059 -0.180 0.000 0.927 66 L HN 0.402 nan 8.230 nan 0.000 0.446 67 A N 0.388 123.113 122.820 -0.157 0.000 2.488 67 A HA 0.164 4.484 4.320 0.000 0.000 0.249 67 A C -1.602 175.882 177.584 -0.167 0.000 1.083 67 A CA -0.992 50.945 52.037 -0.166 0.000 0.768 67 A CB -0.050 18.849 19.000 -0.169 0.000 1.017 67 A HN 0.035 nan 8.150 nan 0.000 0.496 68 P HA -0.161 nan 4.420 nan 0.000 0.220 68 P C 1.646 178.879 177.300 -0.111 0.000 1.148 68 P CA 1.788 64.796 63.100 -0.154 0.000 0.803 68 P CB 0.023 31.673 31.700 -0.083 0.000 0.782 69 S N -0.634 115.006 115.700 -0.100 0.000 2.399 69 S HA -0.087 4.383 4.470 0.000 0.000 0.231 69 S C 2.003 176.556 174.600 -0.078 0.000 1.022 69 S CA 1.225 59.377 58.200 -0.081 0.000 0.983 69 S CB -1.197 61.956 63.200 -0.079 0.000 0.803 69 S HN 0.141 nan 8.310 nan 0.000 0.480 70 A N 0.843 123.611 122.820 -0.087 0.000 1.956 70 A HA 0.311 4.631 4.320 0.000 0.000 0.212 70 A C 1.538 179.072 177.584 -0.082 0.000 1.188 70 A CA 1.093 53.085 52.037 -0.075 0.000 0.675 70 A CB -0.272 18.685 19.000 -0.072 0.000 0.845 70 A HN 0.587 nan 8.150 nan 0.000 0.455 71 T N -1.014 113.473 114.554 -0.112 0.000 2.991 71 T HA 0.491 4.841 4.350 0.000 0.000 0.347 71 T C -2.482 172.130 174.700 -0.147 0.000 1.122 71 T CA -1.534 60.492 62.100 -0.122 0.000 1.062 71 T CB 1.321 70.113 68.868 -0.127 0.000 1.043 71 T HN -0.033 nan 8.240 nan 0.000 0.491 72 P HA -0.054 nan 4.420 nan 0.000 0.219 72 P C 0.922 178.154 177.300 -0.114 0.000 1.146 72 P CA 0.896 63.935 63.100 -0.101 0.000 0.808 72 P CB 0.105 31.765 31.700 -0.068 0.000 0.779 73 D N -2.128 118.199 120.400 -0.123 0.000 2.319 73 D HA -0.023 4.617 4.640 0.000 0.000 0.230 73 D C 0.443 176.630 176.300 -0.189 0.000 1.094 73 D CA 0.038 53.969 54.000 -0.115 0.000 0.856 73 D CB -0.362 40.391 40.800 -0.079 0.000 0.915 73 D HN -0.007 nan 8.370 nan 0.000 0.517 74 R N 0.534 120.831 120.500 -0.339 0.000 2.640 74 R HA -0.009 4.331 4.340 0.000 0.000 0.270 74 R C 0.279 176.209 176.300 -0.616 0.000 1.024 74 R CA -0.096 55.586 56.100 -0.698 0.000 1.085 74 R CB -0.383 29.203 30.300 -1.190 0.000 0.963 74 R HN 0.141 nan 8.270 nan 0.000 0.426 75 F N -0.888 119.068 119.950 0.011 0.000 3.074 75 F HA -0.234 4.293 4.527 0.000 0.000 0.287 75 F C 1.114 176.930 175.800 0.027 0.000 0.932 75 F CA 1.258 59.278 58.000 0.032 0.000 0.995 75 F CB -2.791 36.224 39.000 0.025 0.000 0.966 75 F HN 0.615 nan 8.300 nan 0.000 0.721 76 T N -4.443 110.168 114.554 0.096 0.000 3.145 76 T HA 0.287 4.637 4.350 0.000 0.000 0.281 76 T C -0.161 174.576 174.700 0.063 0.000 1.003 76 T CA 0.216 62.356 62.100 0.067 0.000 0.901 76 T CB 0.782 69.662 68.868 0.021 0.000 1.112 76 T HN 0.327 nan 8.240 nan 0.000 0.535 77 D N 1.383 121.837 120.400 0.089 0.000 2.542 77 D HA 0.304 4.944 4.640 0.000 0.000 0.252 77 D C 1.149 177.513 176.300 0.106 0.000 1.222 77 D CA -0.228 53.821 54.000 0.082 0.000 0.895 77 D CB 2.335 43.183 40.800 0.079 0.000 1.207 77 D HN 0.134 nan 8.370 nan 0.000 0.558 78 S N 2.782 118.529 115.700 0.078 0.000 2.368 78 S HA -0.117 4.353 4.470 0.000 0.000 0.224 78 S C 2.067 176.723 174.600 0.093 0.000 1.029 78 S CA 0.923 59.169 58.200 0.076 0.000 0.988 78 S CB -0.240 62.973 63.200 0.023 0.000 0.838 78 S HN 0.464 nan 8.310 nan 0.000 0.462 79 A N 2.345 125.209 122.820 0.074 0.000 1.902 79 A HA -0.041 4.279 4.320 0.000 0.000 0.217 79 A C 2.318 179.959 177.584 0.094 0.000 1.181 79 A CA 1.547 53.624 52.037 0.067 0.000 0.623 79 A CB -0.747 18.279 19.000 0.044 0.000 0.818 79 A HN 0.538 nan 8.150 nan 0.000 0.443 80 R N -0.495 120.086 120.500 0.137 0.000 2.096 80 R HA -0.094 4.246 4.340 0.000 0.000 0.235 80 R C 1.903 178.397 176.300 0.322 0.000 1.127 80 R CA 1.655 57.891 56.100 0.228 0.000 0.968 80 R CB -0.361 30.084 30.300 0.242 0.000 0.861 80 R HN 0.317 nan 8.270 nan 0.000 0.440 81 V N 1.115 121.199 119.914 0.283 0.000 2.358 81 V HA -0.192 3.928 4.120 0.000 0.000 0.246 81 V C 2.238 178.489 176.094 0.263 0.000 1.047 81 V CA 1.735 64.229 62.300 0.322 0.000 1.035 81 V CB -0.367 31.646 31.823 0.316 0.000 0.658 81 V HN 0.347 nan 8.190 nan 0.000 0.452 82 E N 0.077 120.396 120.200 0.197 0.000 2.106 82 E HA -0.219 4.131 4.350 0.000 0.000 0.192 82 E C 2.220 178.857 176.600 0.061 0.000 0.984 82 E CA 1.142 57.628 56.400 0.143 0.000 0.806 82 E CB -0.166 29.606 29.700 0.119 0.000 0.750 82 E HN 0.594 nan 8.360 nan 0.000 0.458 83 K N -0.140 120.259 120.400 -0.002 0.000 2.026 83 K HA -0.170 4.150 4.320 0.000 0.000 0.208 83 K C 1.971 178.397 176.600 -0.289 0.000 1.048 83 K CA 1.509 57.674 56.287 -0.202 0.000 0.929 83 K CB -0.209 32.091 32.500 -0.333 0.000 0.713 83 K HN 0.081 nan 8.250 nan 0.000 0.439 84 W N 0.974 122.328 121.300 0.090 0.000 2.436 84 W HA 0.017 4.677 4.660 -0.000 0.000 0.284 84 W C 1.889 178.466 176.519 0.097 0.000 1.225 84 W CA 0.194 57.599 57.345 0.101 0.000 1.271 84 W CB -0.059 29.480 29.460 0.131 0.000 1.114 84 W HN 0.042 nan 8.180 nan 0.000 0.559 85 L N -0.203 121.180 121.223 0.266 0.000 2.093 85 L HA -0.071 4.269 4.340 0.000 0.000 0.208 85 L C 2.672 179.598 176.870 0.094 0.000 1.085 85 L CA 1.399 56.337 54.840 0.164 0.000 0.755 85 L CB -1.349 40.771 42.059 0.103 0.000 0.904 85 L HN 0.124 nan 8.230 nan 0.000 0.435 86 G N -0.157 108.677 108.800 0.055 0.000 2.433 86 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 86 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 86 G C 1.710 176.619 174.900 0.014 0.000 1.186 86 G CA 0.852 45.961 45.100 0.015 0.000 0.779 86 G HN 0.256 nan 8.290 nan 0.000 0.543 87 R N 0.229 120.731 120.500 0.003 0.000 2.073 87 R HA -0.065 4.275 4.340 0.000 0.000 0.234 87 R C 2.383 178.735 176.300 0.087 0.000 1.134 87 R CA 1.620 57.733 56.100 0.021 0.000 0.952 87 R CB -0.266 30.019 30.300 -0.025 0.000 0.850 87 R HN 0.254 nan 8.270 nan 0.000 0.433 88 N N 0.153 118.947 118.700 0.158 0.000 2.216 88 N HA -0.117 4.623 4.740 0.000 0.000 0.183 88 N C 1.843 177.404 175.510 0.084 0.000 1.017 88 N CA 1.315 54.457 53.050 0.153 0.000 0.861 88 N CB -0.520 38.124 38.487 0.262 0.000 0.986 88 N HN 0.301 nan 8.380 nan 0.000 0.428 89 c N 0.953 119.594 118.600 0.069 0.000 2.429 89 c HA -0.037 4.534 4.570 0.000 0.000 0.277 89 c C 2.486 176.587 174.090 0.018 0.000 1.262 89 c CA 0.391 56.739 56.329 0.032 0.000 1.733 89 c CB -1.413 41.109 42.510 0.020 0.000 2.010 89 c HN 0.507 nan 8.230 nan 0.000 0.483 90 N N 0.979 119.691 118.700 0.021 0.000 2.120 90 N HA -0.117 4.623 4.740 0.000 0.000 0.188 90 N C 1.864 177.381 175.510 0.011 0.000 1.024 90 N CA 1.762 54.818 53.050 0.011 0.000 0.852 90 N CB -0.147 38.344 38.487 0.007 0.000 1.003 90 N HN 0.414 nan 8.380 nan 0.000 0.424 91 S N -0.331 115.381 115.700 0.020 0.000 2.368 91 S HA -0.068 4.402 4.470 0.000 0.000 0.225 91 S C 2.066 176.667 174.600 0.001 0.000 1.030 91 S CA 0.846 59.055 58.200 0.015 0.000 0.999 91 S CB -0.219 62.997 63.200 0.026 0.000 0.844 91 S HN 0.096 nan 8.310 nan 0.000 0.459 92 V N 1.550 121.462 119.914 -0.002 0.000 2.331 92 V HA 0.044 4.164 4.120 0.000 0.000 0.242 92 V C 1.973 178.054 176.094 -0.021 0.000 1.034 92 V CA 1.302 63.589 62.300 -0.021 0.000 1.027 92 V CB -0.499 31.300 31.823 -0.039 0.000 0.667 92 V HN 0.417 nan 8.190 nan 0.000 0.457 93 I N 0.067 120.627 120.570 -0.016 0.000 2.852 93 I HA 0.251 4.421 4.170 0.000 0.000 0.264 93 I C 1.839 177.949 176.117 -0.011 0.000 1.179 93 I CA 1.092 62.382 61.300 -0.016 0.000 1.480 93 I CB -0.065 37.926 38.000 -0.016 0.000 1.111 93 I HN 0.513 nan 8.210 nan 0.000 0.441 94 G N 2.134 110.930 108.800 -0.007 0.000 2.176 94 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 94 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 94 G C 0.325 175.222 174.900 -0.004 0.000 0.986 94 G CA 0.183 45.280 45.100 -0.006 0.000 0.643 94 G HN 0.528 nan 8.290 nan 0.000 0.522 95 R N -0.847 119.651 120.500 -0.004 0.000 2.766 95 R HA 0.637 4.977 4.340 0.000 0.000 0.270 95 R C -1.484 174.815 176.300 -0.003 0.000 1.035 95 R CA -1.067 55.031 56.100 -0.004 0.000 0.911 95 R CB 0.456 30.753 30.300 -0.006 0.000 1.243 95 R HN -0.043 nan 8.270 nan 0.000 0.460 96 D N 0.267 120.665 120.400 -0.003 0.000 2.382 96 D HA 0.117 4.757 4.640 0.000 0.000 0.240 96 D C -0.080 176.214 176.300 -0.011 0.000 1.146 96 D CA -0.060 53.938 54.000 -0.003 0.000 0.897 96 D CB 0.775 41.575 40.800 -0.000 0.000 1.197 96 D HN 0.347 nan 8.370 nan 0.000 0.432 97 c N 1.076 119.665 118.600 -0.019 0.000 2.605 97 c HA 0.283 4.853 4.570 0.000 0.000 0.404 97 c C 1.343 175.405 174.090 -0.046 0.000 1.284 97 c CA -0.460 55.847 56.329 -0.037 0.000 2.199 97 c CB 0.158 42.635 42.510 -0.056 0.000 2.647 97 c HN 0.636 nan 8.230 nan 0.000 0.604 98 T N 1.306 115.833 114.554 -0.044 0.000 2.788 98 T HA 0.210 4.560 4.350 0.000 0.000 0.287 98 T C -1.690 172.970 174.700 -0.068 0.000 1.007 98 T CA -1.008 61.071 62.100 -0.035 0.000 1.005 98 T CB 0.547 69.403 68.868 -0.021 0.000 1.012 98 T HN 0.496 nan 8.240 nan 0.000 0.530 99 P HA 0.045 nan 4.420 nan 0.000 0.218 99 P C 1.749 179.027 177.300 -0.036 0.000 1.149 99 P CA 1.183 64.274 63.100 -0.015 0.000 0.817 99 P CB -0.516 31.251 31.700 0.111 0.000 0.785 100 G N 0.296 109.086 108.800 -0.017 0.000 2.402 100 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 100 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 100 G C 1.490 176.364 174.900 -0.043 0.000 1.162 100 G CA 0.449 45.542 45.100 -0.012 0.000 0.777 100 G HN 0.265 nan 8.290 nan 0.000 0.539 101 E N 0.384 120.546 120.200 -0.063 0.000 2.077 101 E HA -0.075 4.275 4.350 0.000 0.000 0.193 101 E C 2.511 179.043 176.600 -0.114 0.000 0.989 101 E CA 0.894 57.254 56.400 -0.067 0.000 0.800 101 E CB -0.042 29.625 29.700 -0.056 0.000 0.746 101 E HN 0.357 nan 8.360 nan 0.000 0.452 102 K N 0.531 120.791 120.400 -0.235 0.000 2.057 102 K HA -0.109 4.211 4.320 0.000 0.000 0.207 102 K C 2.228 178.631 176.600 -0.330 0.000 1.049 102 K CA 1.078 57.104 56.287 -0.434 0.000 0.931 102 K CB -0.145 31.747 32.500 -1.014 0.000 0.714 102 K HN 0.049 nan 8.250 nan 0.000 0.440 103 A N 2.105 124.816 122.820 -0.182 0.000 1.877 103 A HA -0.221 4.099 4.320 0.000 0.000 0.216 103 A C 1.658 179.240 177.584 -0.004 0.000 1.186 103 A CA 2.038 54.085 52.037 0.015 0.000 0.620 103 A CB -0.523 18.525 19.000 0.080 0.000 0.822 103 A HN 0.184 nan 8.150 nan 0.000 0.443 104 D N 0.017 120.410 120.400 -0.013 0.000 2.117 104 D HA -0.113 4.527 4.640 0.000 0.000 0.197 104 D C 1.958 178.280 176.300 0.037 0.000 0.987 104 D CA 1.064 55.071 54.000 0.012 0.000 0.829 104 D CB -0.415 40.385 40.800 -0.001 0.000 0.961 104 D HN 0.441 nan 8.370 nan 0.000 0.460 105 L N 0.168 121.400 121.223 0.016 0.000 2.017 105 L HA -0.143 4.197 4.340 0.000 0.000 0.208 105 L C 2.551 179.429 176.870 0.013 0.000 1.073 105 L CA 0.826 55.710 54.840 0.074 0.000 0.745 105 L CB -0.327 41.773 42.059 0.069 0.000 0.894 105 L HN 0.036 nan 8.230 nan 0.000 0.432 106 L N -0.821 120.334 121.223 -0.113 0.000 2.093 106 L HA -0.138 4.202 4.340 0.000 0.000 0.208 106 L C 2.837 179.597 176.870 -0.183 0.000 1.085 106 L CA 0.874 55.540 54.840 -0.290 0.000 0.755 106 L CB -0.752 41.135 42.059 -0.286 0.000 0.904 106 L HN 0.233 nan 8.230 nan 0.000 0.435 107 A N -0.425 122.367 122.820 -0.046 0.000 1.940 107 A HA -0.273 4.047 4.320 0.000 0.000 0.219 107 A C 2.011 179.616 177.584 0.035 0.000 1.176 107 A CA 1.701 53.737 52.037 -0.002 0.000 0.631 107 A CB -0.882 18.142 19.000 0.039 0.000 0.814 107 A HN 0.644 nan 8.150 nan 0.000 0.446 108 W N 0.295 121.528 121.300 -0.112 0.000 2.441 108 W HA -0.002 4.658 4.660 0.000 0.000 0.302 108 W C 1.725 178.162 176.519 -0.137 0.000 1.191 108 W CA 1.510 58.788 57.345 -0.110 0.000 1.327 108 W CB -0.362 29.031 29.460 -0.112 0.000 1.128 108 W HN 0.211 nan 8.180 nan 0.000 0.522 109 L N 0.734 121.800 121.223 -0.261 0.000 2.093 109 L HA -0.128 4.212 4.340 0.000 0.000 0.208 109 L C 2.638 179.373 176.870 -0.224 0.000 1.085 109 L CA 1.311 55.886 54.840 -0.441 0.000 0.755 109 L CB -1.223 40.669 42.059 -0.279 0.000 0.904 109 L HN 0.086 nan 8.230 nan 0.000 0.435 110 A N -0.127 122.591 122.820 -0.169 0.000 2.067 110 A HA -0.035 4.285 4.320 0.000 0.000 0.219 110 A C 2.255 179.808 177.584 -0.051 0.000 1.158 110 A CA 1.439 53.481 52.037 0.008 0.000 0.661 110 A CB -0.448 18.547 19.000 -0.008 0.000 0.801 110 A HN 0.381 nan 8.150 nan 0.000 0.452 111 A N -1.177 121.552 122.820 -0.152 0.000 2.275 111 A HA 0.256 4.576 4.320 0.000 0.000 0.212 111 A C 1.030 178.482 177.584 -0.220 0.000 1.201 111 A CA -0.070 51.876 52.037 -0.151 0.000 0.843 111 A CB -0.061 18.858 19.000 -0.134 0.000 0.873 111 A HN 0.472 nan 8.150 nan 0.000 0.492 112 Q N 0.000 119.617 119.800 -0.305 0.000 2.315 112 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 112 Q CA 0.000 55.608 55.803 -0.325 0.000 1.022 112 Q CB 0.000 28.425 28.738 -0.522 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481