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 3lzu_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTVKIGGQLK EALLDTGADD TVLEDINLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGKK AIGTVLVGPT PVNIIGRSML TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 Q N 0.343 120.158 119.800 0.024 0.000 2.230 2 Q HA 0.715 5.067 4.340 0.021 0.000 0.253 2 Q C -0.952 175.070 176.000 0.037 0.000 0.919 2 Q CA -0.716 55.105 55.803 0.030 0.000 0.908 2 Q CB 0.946 29.704 28.738 0.034 0.000 1.245 2 Q HN 0.386 nan 8.270 nan 0.000 0.437 3 I N 3.271 123.865 120.570 0.039 0.000 2.478 3 I HA 0.244 4.427 4.170 0.021 0.000 0.287 3 I C 0.148 176.295 176.117 0.051 0.000 1.042 3 I CA -0.808 60.518 61.300 0.044 0.000 1.067 3 I CB 1.970 39.988 38.000 0.029 0.000 1.233 3 I HN 0.723 nan 8.210 nan 0.000 0.431 4 T N 3.195 117.802 114.554 0.087 0.000 2.788 4 T HA 0.527 4.890 4.350 0.021 0.000 0.280 4 T C 0.385 175.106 174.700 0.035 0.000 0.984 4 T CA -0.547 61.612 62.100 0.098 0.000 0.972 4 T CB 1.439 70.471 68.868 0.273 0.000 1.039 4 T HN 0.496 nan 8.240 nan 0.000 0.530 5 L N -0.220 120.924 121.223 -0.131 0.000 3.110 5 L HA 0.336 4.689 4.340 0.021 0.000 0.266 5 L C 0.859 177.576 176.870 -0.255 0.000 1.257 5 L CA -0.560 54.168 54.840 -0.187 0.000 1.038 5 L CB -0.164 41.757 42.059 -0.229 0.000 1.395 5 L HN 0.754 nan 8.230 nan 0.000 0.566 6 W N 1.294 122.589 121.300 -0.007 0.000 2.425 6 W HA -0.035 4.638 4.660 0.022 0.000 0.277 6 W C 1.496 178.010 176.519 -0.009 0.000 1.231 6 W CA 0.632 57.972 57.345 -0.008 0.000 1.248 6 W CB -0.031 29.426 29.460 -0.006 0.000 1.117 6 W HN 0.057 nan 8.180 nan 0.000 0.568 7 K N 0.792 121.295 120.400 0.171 0.000 2.350 7 K HA 0.572 4.905 4.320 0.021 0.000 0.241 7 K C -0.237 176.387 176.600 0.040 0.000 0.994 7 K CA -1.114 55.230 56.287 0.095 0.000 0.839 7 K CB 0.465 33.021 32.500 0.093 0.000 1.244 7 K HN -0.039 nan 8.250 nan 0.000 0.443 8 R N 1.977 122.490 120.500 0.022 0.000 2.538 8 R HA 0.089 4.442 4.340 0.021 0.000 0.282 8 R C -1.837 174.468 176.300 0.008 0.000 1.009 8 R CA -1.145 54.957 56.100 0.004 0.000 1.063 8 R CB 0.408 30.708 30.300 0.001 0.000 0.945 8 R HN 0.502 nan 8.270 nan 0.000 0.414 9 P HA 0.045 nan 4.420 nan 0.000 0.230 9 P C -0.637 176.664 177.300 0.001 0.000 1.791 9 P CA 0.229 63.331 63.100 0.002 0.000 1.020 9 P CB 0.049 31.745 31.700 -0.006 0.000 1.977 10 L N 2.319 123.545 121.223 0.005 0.000 2.349 10 L HA 0.392 4.745 4.340 0.021 0.000 0.275 10 L C 0.883 177.755 176.870 0.004 0.000 1.115 10 L CA -0.673 54.169 54.840 0.002 0.000 0.820 10 L CB 1.337 43.398 42.059 0.003 0.000 1.135 10 L HN 0.089 nan 8.230 nan 0.000 0.445 11 V N -0.533 119.381 119.914 0.001 0.000 3.102 11 V HA 0.595 4.728 4.120 0.021 0.000 0.312 11 V C -0.093 176.001 176.094 -0.001 0.000 1.135 11 V CA -0.674 61.627 62.300 0.001 0.000 1.022 11 V CB 1.857 33.681 31.823 0.002 0.000 1.056 11 V HN 0.633 nan 8.190 nan 0.000 0.436 12 T N 2.718 117.272 114.554 -0.001 0.000 2.856 12 T HA 0.644 5.007 4.350 0.021 0.000 0.292 12 T C -0.147 174.550 174.700 -0.005 0.000 0.980 12 T CA -0.050 62.048 62.100 -0.004 0.000 1.091 12 T CB 1.147 70.013 68.868 -0.003 0.000 0.936 12 T HN 1.482 nan 8.240 nan 0.000 0.503 13 V N 1.078 120.987 119.914 -0.008 0.000 2.735 13 V HA 0.752 4.885 4.120 0.021 0.000 0.310 13 V C -0.747 175.340 176.094 -0.012 0.000 1.061 13 V CA -1.151 61.143 62.300 -0.009 0.000 0.913 13 V CB 1.955 33.771 31.823 -0.011 0.000 1.005 13 V HN 0.792 nan 8.190 nan 0.000 0.428 14 K N 4.174 124.567 120.400 -0.012 0.000 2.358 14 K HA 0.755 5.088 4.320 0.021 0.000 0.260 14 K C -1.534 175.055 176.600 -0.018 0.000 0.956 14 K CA -0.759 55.520 56.287 -0.014 0.000 0.834 14 K CB 1.785 34.278 32.500 -0.011 0.000 1.102 14 K HN 0.965 nan 8.250 nan 0.000 0.431 15 I N 2.966 123.521 120.570 -0.025 0.000 2.548 15 I HA 0.323 4.506 4.170 0.021 0.000 0.287 15 I C 0.211 176.303 176.117 -0.042 0.000 1.103 15 I CA 0.065 61.345 61.300 -0.034 0.000 1.049 15 I CB 1.535 39.510 38.000 -0.042 0.000 1.232 15 I HN 0.892 nan 8.210 nan 0.000 0.429 16 G N 4.763 113.540 108.800 -0.039 0.000 2.305 16 G HA2 -0.144 3.829 3.960 0.021 0.000 0.287 16 G HA3 -0.144 3.829 3.960 0.021 0.000 0.287 16 G C 1.040 175.921 174.900 -0.032 0.000 1.036 16 G CA 0.450 45.526 45.100 -0.041 0.000 0.887 16 G HN 2.087 nan 8.290 nan 0.000 0.505 17 G N -2.036 106.750 108.800 -0.023 0.000 2.189 17 G HA2 -0.287 3.686 3.960 0.021 0.000 0.267 17 G HA3 -0.287 3.686 3.960 0.021 0.000 0.267 17 G C 0.325 175.213 174.900 -0.020 0.000 0.975 17 G CA 1.257 46.346 45.100 -0.018 0.000 0.644 17 G HN 1.105 nan 8.290 nan 0.000 0.537 18 Q N -0.661 119.124 119.800 -0.026 0.000 2.226 18 Q HA 0.725 5.077 4.340 0.021 0.000 0.256 18 Q C -0.003 175.984 176.000 -0.022 0.000 0.962 18 Q CA -0.662 55.125 55.803 -0.025 0.000 0.887 18 Q CB 1.616 30.334 28.738 -0.034 0.000 1.282 18 Q HN 0.344 nan 8.270 nan 0.000 0.449 19 L N 2.290 123.501 121.223 -0.019 0.000 2.313 19 L HA 0.575 4.928 4.340 0.021 0.000 0.283 19 L C -0.313 176.547 176.870 -0.017 0.000 1.013 19 L CA -0.763 54.068 54.840 -0.016 0.000 0.816 19 L CB 0.915 42.967 42.059 -0.012 0.000 1.236 19 L HN 0.345 nan 8.230 nan 0.000 0.419 20 K N 2.420 122.810 120.400 -0.017 0.000 2.480 20 K HA 0.538 4.871 4.320 0.021 0.000 0.258 20 K C -1.009 175.583 176.600 -0.013 0.000 0.990 20 K CA -0.793 55.484 56.287 -0.017 0.000 0.857 20 K CB 2.758 35.244 32.500 -0.022 0.000 1.384 20 K HN 0.473 nan 8.250 nan 0.000 0.446 21 E N 0.431 120.624 120.200 -0.012 0.000 2.191 21 E HA 0.658 5.021 4.350 0.021 0.000 0.274 21 E C -1.100 175.493 176.600 -0.010 0.000 0.948 21 E CA -0.763 55.632 56.400 -0.009 0.000 0.802 21 E CB 2.058 31.754 29.700 -0.006 0.000 1.137 21 E HN 0.617 nan 8.360 nan 0.000 0.397 22 A N 2.570 125.384 122.820 -0.009 0.000 2.572 22 A HA 0.487 4.820 4.320 0.021 0.000 0.295 22 A C -1.679 175.900 177.584 -0.008 0.000 1.072 22 A CA -0.709 51.322 52.037 -0.010 0.000 0.691 22 A CB 1.201 20.194 19.000 -0.011 0.000 1.291 22 A HN 0.463 nan 8.150 nan 0.000 0.404 23 L N 1.641 122.858 121.223 -0.010 0.000 2.276 23 L HA 0.477 4.830 4.340 0.021 0.000 0.286 23 L C -0.470 176.393 176.870 -0.011 0.000 1.061 23 L CA -0.213 54.620 54.840 -0.011 0.000 0.807 23 L CB 0.565 42.615 42.059 -0.014 0.000 1.177 23 L HN 0.596 nan 8.230 nan 0.000 0.429 24 L N 5.100 126.318 121.223 -0.009 0.000 2.456 24 L HA 0.192 4.545 4.340 0.021 0.000 0.277 24 L C -0.367 176.495 176.870 -0.013 0.000 1.124 24 L CA 0.156 54.992 54.840 -0.008 0.000 0.880 24 L CB 0.116 42.173 42.059 -0.005 0.000 1.192 24 L HN 0.595 nan 8.230 nan 0.000 0.463 25 D N 1.893 122.285 120.400 -0.014 0.000 2.420 25 D HA 0.096 4.749 4.640 0.021 0.000 0.255 25 D C 1.162 177.451 176.300 -0.017 0.000 1.185 25 D CA -0.387 53.602 54.000 -0.019 0.000 0.904 25 D CB 1.360 42.148 40.800 -0.021 0.000 1.102 25 D HN 0.566 nan 8.370 nan 0.000 0.534 26 T N -0.323 114.220 114.554 -0.019 0.000 3.007 26 T HA -0.014 4.349 4.350 0.021 0.000 0.270 26 T C 1.725 176.414 174.700 -0.018 0.000 1.107 26 T CA 0.853 62.944 62.100 -0.014 0.000 1.118 26 T CB 0.013 68.873 68.868 -0.013 0.000 0.889 26 T HN 0.298 nan 8.240 nan 0.000 0.506 27 G N 0.653 109.438 108.800 -0.026 0.000 2.920 27 G HA2 0.488 4.461 3.960 0.021 0.000 0.208 27 G HA3 0.488 4.461 3.960 0.021 0.000 0.208 27 G C 0.442 175.325 174.900 -0.028 0.000 1.159 27 G CA 0.044 45.126 45.100 -0.029 0.000 0.784 27 G HN 0.832 nan 8.290 nan 0.000 0.535 28 A N 0.358 123.164 122.820 -0.023 0.000 2.276 28 A HA 0.548 4.881 4.320 0.021 0.000 0.316 28 A C 0.599 178.175 177.584 -0.013 0.000 1.229 28 A CA -0.484 51.540 52.037 -0.022 0.000 0.851 28 A CB 0.943 19.930 19.000 -0.021 0.000 1.165 28 A HN 0.029 nan 8.150 nan 0.000 0.513 29 D N 0.819 121.213 120.400 -0.011 0.000 2.149 29 D HA -0.014 4.639 4.640 0.021 0.000 0.201 29 D C 0.037 176.339 176.300 0.004 0.000 0.972 29 D CA 1.583 55.582 54.000 -0.002 0.000 0.835 29 D CB 0.290 41.090 40.800 0.002 0.000 0.966 29 D HN 0.637 nan 8.370 nan 0.000 0.476 30 D N -0.891 119.511 120.400 0.004 0.000 2.523 30 D HA 0.225 4.877 4.640 0.021 0.000 0.236 30 D C -0.499 175.805 176.300 0.007 0.000 1.094 30 D CA -0.380 53.626 54.000 0.011 0.000 0.942 30 D CB 1.953 42.765 40.800 0.020 0.000 1.447 30 D HN -0.243 nan 8.370 nan 0.000 0.479 31 T N 0.630 115.191 114.554 0.012 0.000 2.869 31 T HA 0.414 4.777 4.350 0.021 0.000 0.295 31 T C -0.048 174.657 174.700 0.010 0.000 0.987 31 T CA -0.313 61.792 62.100 0.008 0.000 1.109 31 T CB 0.764 69.638 68.868 0.010 0.000 0.932 31 T HN 0.056 nan 8.240 nan 0.000 0.518 32 V N 5.093 125.007 119.914 0.000 0.000 2.623 32 V HA 0.551 4.684 4.120 0.021 0.000 0.304 32 V C -0.498 175.589 176.094 -0.011 0.000 1.054 32 V CA -0.884 61.415 62.300 -0.002 0.000 0.882 32 V CB 1.579 33.398 31.823 -0.007 0.000 1.002 32 V HN 0.709 nan 8.190 nan 0.000 0.424 33 L N 2.502 123.716 121.223 -0.014 0.000 2.354 33 L HA 0.822 5.175 4.340 0.021 0.000 0.264 33 L C 0.945 177.797 176.870 -0.031 0.000 1.008 33 L CA -0.248 54.577 54.840 -0.025 0.000 0.819 33 L CB 2.027 44.065 42.059 -0.034 0.000 1.339 33 L HN 0.754 nan 8.230 nan 0.000 0.420 34 E N 0.457 120.637 120.200 -0.032 0.000 2.228 34 E HA -0.035 4.328 4.350 0.021 0.000 0.197 34 E C 0.474 177.050 176.600 -0.039 0.000 0.909 34 E CA 0.653 57.033 56.400 -0.034 0.000 0.911 34 E CB -0.026 29.658 29.700 -0.027 0.000 0.887 34 E HN 0.814 nan 8.360 nan 0.000 0.481 35 D N 0.364 120.741 120.400 -0.037 0.000 3.072 35 D HA 0.297 4.950 4.640 0.021 0.000 0.250 35 D C 0.452 176.725 176.300 -0.044 0.000 1.304 35 D CA -0.249 53.729 54.000 -0.036 0.000 0.861 35 D CB -0.810 39.973 40.800 -0.028 0.000 1.062 35 D HN 0.731 nan 8.370 nan 0.000 0.481 36 I N -3.440 117.094 120.570 -0.059 0.000 3.181 36 I HA 0.627 4.810 4.170 0.021 0.000 0.311 36 I C -1.986 174.071 176.117 -0.101 0.000 1.287 36 I CA -1.481 59.773 61.300 -0.077 0.000 0.958 36 I CB 2.391 40.336 38.000 -0.091 0.000 1.294 36 I HN -0.111 nan 8.210 nan 0.000 0.467 37 N N 2.484 121.110 118.700 -0.122 0.000 2.599 37 N HA 0.592 5.345 4.740 0.021 0.000 0.283 37 N C -1.973 173.431 175.510 -0.176 0.000 1.160 37 N CA -0.694 52.280 53.050 -0.126 0.000 0.869 37 N CB 1.467 39.913 38.487 -0.068 0.000 1.448 37 N HN 0.717 nan 8.380 nan 0.000 0.535 38 L N 1.575 122.603 121.223 -0.325 0.000 2.334 38 L HA 0.745 5.098 4.340 0.021 0.000 0.272 38 L C -1.800 174.935 176.870 -0.225 0.000 1.020 38 L CA -1.849 52.747 54.840 -0.406 0.000 0.812 38 L CB 1.562 43.083 42.059 -0.897 0.000 1.264 38 L HN 0.491 nan 8.230 nan 0.000 0.439 39 P HA 0.532 nan 4.420 nan 0.000 0.281 39 P C -0.122 177.311 177.300 0.222 0.000 1.281 39 P CA -0.017 63.128 63.100 0.076 0.000 0.811 39 P CB 1.437 33.164 31.700 0.045 0.000 1.154 40 G N -1.586 107.363 108.800 0.248 0.000 2.698 40 G HA2 0.225 4.198 3.960 0.021 0.000 0.225 40 G HA3 0.225 4.198 3.960 0.021 0.000 0.225 40 G C -0.206 174.906 174.900 0.352 0.000 1.345 40 G CA -0.126 45.127 45.100 0.255 0.000 0.871 40 G HN 0.755 nan 8.290 nan 0.000 0.540 41 K N -0.242 120.269 120.400 0.184 0.000 2.168 41 K HA 0.720 5.053 4.320 0.021 0.000 0.258 41 K C 0.443 177.040 176.600 -0.005 0.000 1.010 41 K CA 0.887 57.171 56.287 -0.005 0.000 0.929 41 K CB 0.561 33.018 32.500 -0.073 0.000 0.998 41 K HN 2.006 nan 8.250 nan 0.000 0.479 42 W N -2.916 118.225 121.300 -0.264 0.000 3.005 42 W HA 0.677 5.349 4.660 0.021 0.000 0.343 42 W C -0.629 175.735 176.519 -0.258 0.000 1.243 42 W CA -0.576 56.488 57.345 -0.469 0.000 1.186 42 W CB 0.361 29.178 29.460 -1.072 0.000 1.453 42 W HN 0.893 nan 8.180 nan 0.000 0.575 43 K N 1.865 122.334 120.400 0.115 0.000 2.318 43 K HA 0.729 5.062 4.320 0.021 0.000 0.249 43 K C -2.923 173.850 176.600 0.289 0.000 0.942 43 K CA -1.616 54.710 56.287 0.066 0.000 0.808 43 K CB 1.272 33.778 32.500 0.009 0.000 1.189 43 K HN 0.324 nan 8.250 nan 0.000 0.428 44 P HA 0.503 nan 4.420 nan 0.000 0.275 44 P C -0.550 176.830 177.300 0.133 0.000 1.227 44 P CA -0.068 63.188 63.100 0.260 0.000 0.781 44 P CB 1.134 32.955 31.700 0.201 0.000 0.906 45 K N 2.233 122.700 120.400 0.111 0.000 2.556 45 K HA 0.691 5.024 4.320 0.021 0.000 0.274 45 K C -0.911 175.742 176.600 0.088 0.000 0.966 45 K CA -0.730 55.608 56.287 0.084 0.000 0.865 45 K CB 1.618 34.165 32.500 0.078 0.000 1.444 45 K HN 0.525 nan 8.250 nan 0.000 0.433 46 M N 2.600 122.263 119.600 0.106 0.000 2.383 46 M HA 0.646 5.139 4.480 0.021 0.000 0.325 46 M C -0.339 176.113 176.300 0.253 0.000 1.092 46 M CA -1.075 54.327 55.300 0.169 0.000 0.961 46 M CB 1.423 34.106 32.600 0.139 0.000 1.672 46 M HN 0.792 nan 8.290 nan 0.000 0.438 47 I N -0.705 120.008 120.570 0.238 0.000 2.646 47 I HA 0.983 5.166 4.170 0.021 0.000 0.299 47 I C -0.359 175.684 176.117 -0.123 0.000 1.036 47 I CA -0.743 60.628 61.300 0.119 0.000 1.074 47 I CB 2.205 40.221 38.000 0.027 0.000 1.258 47 I HN 0.674 nan 8.210 nan 0.000 0.430 48 G N 2.566 111.041 108.800 -0.541 0.000 2.452 48 G HA2 0.748 4.721 3.960 0.021 0.000 0.324 48 G HA3 0.748 4.721 3.960 0.021 0.000 0.324 48 G C -0.629 173.936 174.900 -0.557 0.000 1.214 48 G CA -0.550 43.815 45.100 -1.226 0.000 0.947 48 G HN 1.097 nan 8.290 nan 0.000 0.478 49 G N -0.140 108.402 108.800 -0.431 0.000 3.058 49 G HA2 0.507 4.480 3.960 0.021 0.000 0.282 49 G HA3 0.507 4.480 3.960 0.021 0.000 0.282 49 G C -0.681 174.108 174.900 -0.185 0.000 1.248 49 G CA -0.972 43.987 45.100 -0.235 0.000 0.822 49 G HN 0.680 nan 8.290 nan 0.000 0.579 50 I N 1.576 122.077 120.570 -0.114 0.000 2.587 50 I HA 0.318 4.501 4.170 0.021 0.000 0.284 50 I C 1.428 177.505 176.117 -0.066 0.000 1.134 50 I CA 1.941 63.194 61.300 -0.078 0.000 1.410 50 I CB 0.772 38.739 38.000 -0.056 0.000 1.392 50 I HN 1.040 nan 8.210 nan 0.000 0.545 51 G N 3.649 112.420 108.800 -0.048 0.000 2.253 51 G HA2 -0.028 3.945 3.960 0.021 0.000 0.209 51 G HA3 -0.028 3.945 3.960 0.021 0.000 0.209 51 G C 0.477 175.373 174.900 -0.006 0.000 0.997 51 G CA -0.274 44.811 45.100 -0.024 0.000 0.640 51 G HN 1.408 nan 8.290 nan 0.000 0.496 52 G N -0.940 107.832 108.800 -0.045 0.000 2.301 52 G HA2 0.364 4.337 3.960 0.021 0.000 0.194 52 G HA3 0.364 4.337 3.960 0.021 0.000 0.194 52 G C -0.534 174.288 174.900 -0.130 0.000 1.266 52 G CA -0.128 44.985 45.100 0.021 0.000 1.210 52 G HN 1.088 nan 8.290 nan 0.000 0.524 53 F N 1.000 120.949 119.950 -0.001 0.000 2.538 53 F HA 0.803 5.330 4.527 -0.000 0.000 0.325 53 F C 0.825 176.624 175.800 -0.001 0.000 1.066 53 F CA -0.541 57.459 58.000 0.000 0.000 0.946 53 F CB 2.014 41.016 39.000 0.002 0.000 1.199 53 F HN 0.639 nan 8.300 nan 0.000 0.473 54 I N -1.182 119.487 120.570 0.164 0.000 2.785 54 I HA 0.826 5.009 4.170 0.021 0.000 0.302 54 I C -0.623 175.559 176.117 0.107 0.000 1.069 54 I CA -1.164 60.196 61.300 0.100 0.000 1.045 54 I CB 1.456 39.479 38.000 0.038 0.000 1.236 54 I HN 0.528 nan 8.210 nan 0.000 0.429 55 K N 4.029 124.469 120.400 0.068 0.000 2.234 55 K HA 0.746 5.079 4.320 0.021 0.000 0.282 55 K C -0.490 176.121 176.600 0.018 0.000 1.039 55 K CA -0.070 56.248 56.287 0.052 0.000 0.928 55 K CB 0.951 33.475 32.500 0.040 0.000 1.039 55 K HN 1.054 nan 8.250 nan 0.000 0.470 56 V N -1.381 118.541 119.914 0.015 0.000 3.040 56 V HA 0.708 4.841 4.120 0.021 0.000 0.312 56 V C -0.482 175.569 176.094 -0.071 0.000 1.115 56 V CA -1.453 60.831 62.300 -0.028 0.000 0.998 56 V CB 2.019 33.844 31.823 0.004 0.000 1.042 56 V HN 0.828 nan 8.190 nan 0.000 0.433 57 R N 1.900 122.285 120.500 -0.190 0.000 2.254 57 R HA 0.437 4.790 4.340 0.021 0.000 0.318 57 R C -0.448 175.793 176.300 -0.098 0.000 1.031 57 R CA -0.359 55.532 56.100 -0.349 0.000 0.905 57 R CB 1.465 31.223 30.300 -0.902 0.000 1.050 57 R HN 0.884 nan 8.270 nan 0.000 0.456 58 Q N 3.470 123.271 119.800 0.001 0.000 2.303 58 Q HA 0.182 4.535 4.340 0.021 0.000 0.257 58 Q C -1.449 174.532 176.000 -0.031 0.000 0.941 58 Q CA -0.415 55.413 55.803 0.043 0.000 0.931 58 Q CB 0.739 29.519 28.738 0.069 0.000 1.215 58 Q HN 0.521 nan 8.270 nan 0.000 0.437 59 Y N 2.597 122.962 120.300 0.109 0.000 2.335 59 Y HA 0.294 4.856 4.550 0.020 0.000 0.338 59 Y C -0.270 175.675 175.900 0.075 0.000 0.977 59 Y CA -0.767 57.401 58.100 0.114 0.000 1.114 59 Y CB 1.525 40.031 38.460 0.077 0.000 1.182 59 Y HN 0.610 nan 8.280 nan 0.000 0.463 60 D N 1.527 122.046 120.400 0.198 0.000 2.277 60 D HA 0.358 5.011 4.640 0.021 0.000 0.250 60 D C 0.195 176.565 176.300 0.117 0.000 1.032 60 D CA 0.330 54.406 54.000 0.126 0.000 0.947 60 D CB 1.220 42.069 40.800 0.082 0.000 1.159 60 D HN 0.688 nan 8.370 nan 0.000 0.460 61 Q N 0.366 120.215 119.800 0.080 0.000 2.452 61 Q HA -0.170 4.183 4.340 0.021 0.000 0.318 61 Q C -0.483 175.554 176.000 0.061 0.000 1.386 61 Q CA 0.736 56.576 55.803 0.061 0.000 0.872 61 Q CB -2.392 26.378 28.738 0.053 0.000 1.151 61 Q HN 0.364 nan 8.270 nan 0.000 0.417 62 I N 0.107 120.713 120.570 0.060 0.000 2.353 62 I HA 0.640 4.823 4.170 0.021 0.000 0.293 62 I C 0.613 176.743 176.117 0.021 0.000 0.992 62 I CA -1.567 59.756 61.300 0.039 0.000 1.268 62 I CB 1.538 39.559 38.000 0.035 0.000 1.387 62 I HN 0.662 nan 8.210 nan 0.000 0.478 63 L N 8.260 129.489 121.223 0.010 0.000 2.290 63 L HA 0.503 4.855 4.340 0.021 0.000 0.284 63 L C -0.537 176.331 176.870 -0.004 0.000 1.078 63 L CA 0.473 55.315 54.840 0.005 0.000 0.815 63 L CB 0.292 42.353 42.059 0.004 0.000 1.162 63 L HN 0.373 nan 8.230 nan 0.000 0.435 64 I N 4.204 124.773 120.570 -0.002 0.000 2.730 64 I HA 0.411 4.594 4.170 0.021 0.000 0.298 64 I C -0.680 175.435 176.117 -0.003 0.000 1.089 64 I CA -0.705 60.592 61.300 -0.006 0.000 1.041 64 I CB 2.200 40.197 38.000 -0.006 0.000 1.235 64 I HN 0.590 nan 8.210 nan 0.000 0.423 65 E N 5.871 126.068 120.200 -0.005 0.000 2.155 65 E HA 0.551 4.914 4.350 0.021 0.000 0.264 65 E C -1.430 175.169 176.600 -0.003 0.000 0.886 65 E CA -0.524 55.874 56.400 -0.003 0.000 0.752 65 E CB 1.516 31.214 29.700 -0.003 0.000 1.133 65 E HN 0.427 nan 8.360 nan 0.000 0.414 66 I N 4.023 124.592 120.570 -0.001 0.000 2.382 66 I HA 0.164 4.347 4.170 0.021 0.000 0.286 66 I C 0.191 176.309 176.117 0.001 0.000 1.002 66 I CA -0.739 60.561 61.300 -0.001 0.000 1.135 66 I CB 1.577 39.577 38.000 -0.000 0.000 1.288 66 I HN 0.747 nan 8.210 nan 0.000 0.448 67 C N 5.945 125.246 119.300 0.001 0.000 4.114 67 C HA -0.195 4.277 4.460 0.021 0.000 0.300 67 C C 1.578 176.569 174.990 0.002 0.000 1.423 67 C CA 0.777 59.796 59.018 0.002 0.000 2.034 67 C CB -2.341 25.402 27.740 0.004 0.000 1.299 67 C HN 1.359 nan 8.230 nan 0.000 0.727 68 G N 0.246 109.046 108.800 0.001 0.000 2.159 68 G HA2 -0.228 3.744 3.960 0.021 0.000 0.256 68 G HA3 -0.228 3.744 3.960 0.021 0.000 0.256 68 G C -0.106 174.795 174.900 0.002 0.000 0.977 68 G CA 0.757 45.858 45.100 0.001 0.000 0.652 68 G HN 0.799 nan 8.290 nan 0.000 0.531 69 K N 0.294 120.695 120.400 0.002 0.000 2.259 69 K HA 0.498 4.831 4.320 0.021 0.000 0.252 69 K C -0.048 176.554 176.600 0.003 0.000 0.936 69 K CA -0.811 55.478 56.287 0.003 0.000 0.810 69 K CB 1.964 34.467 32.500 0.004 0.000 1.143 69 K HN 0.132 nan 8.250 nan 0.000 0.427 70 K N 1.111 121.512 120.400 0.003 0.000 2.118 70 K HA 0.579 4.912 4.320 0.021 0.000 0.267 70 K C -0.668 175.936 176.600 0.005 0.000 0.991 70 K CA -0.553 55.736 56.287 0.004 0.000 0.916 70 K CB 1.584 34.086 32.500 0.004 0.000 1.041 70 K HN 0.678 nan 8.250 nan 0.000 0.455 71 A N 2.985 125.809 122.820 0.006 0.000 2.549 71 A HA 0.638 4.971 4.320 0.021 0.000 0.297 71 A C -1.204 176.386 177.584 0.010 0.000 1.061 71 A CA -0.750 51.292 52.037 0.008 0.000 0.690 71 A CB 1.048 20.053 19.000 0.008 0.000 1.287 71 A HN 0.655 nan 8.150 nan 0.000 0.402 72 I N 1.381 121.960 120.570 0.014 0.000 2.465 72 I HA 0.713 4.895 4.170 0.021 0.000 0.291 72 I C 0.579 176.710 176.117 0.023 0.000 1.014 72 I CA -0.123 61.188 61.300 0.018 0.000 1.093 72 I CB 2.224 40.235 38.000 0.019 0.000 1.267 72 I HN 1.037 nan 8.210 nan 0.000 0.431 73 G N 3.460 112.278 108.800 0.030 0.000 2.348 73 G HA2 0.214 4.187 3.960 0.021 0.000 0.296 73 G HA3 0.214 4.187 3.960 0.021 0.000 0.296 73 G C -1.248 173.682 174.900 0.050 0.000 1.258 73 G CA -0.493 44.629 45.100 0.036 0.000 0.868 73 G HN 0.342 nan 8.290 nan 0.000 0.488 74 T N 0.367 114.952 114.554 0.052 0.000 2.884 74 T HA 0.519 4.882 4.350 0.021 0.000 0.298 74 T C -0.215 174.527 174.700 0.070 0.000 0.998 74 T CA 0.036 62.178 62.100 0.071 0.000 1.124 74 T CB 1.327 70.232 68.868 0.062 0.000 0.931 74 T HN 0.621 nan 8.240 nan 0.000 0.531 75 V N 4.963 124.938 119.914 0.101 0.000 2.531 75 V HA 0.413 4.546 4.120 0.021 0.000 0.301 75 V C -0.208 175.966 176.094 0.132 0.000 1.034 75 V CA -0.916 61.435 62.300 0.086 0.000 0.865 75 V CB 1.594 33.448 31.823 0.051 0.000 0.995 75 V HN 0.715 nan 8.190 nan 0.000 0.424 76 L N 4.958 126.231 121.223 0.085 0.000 2.312 76 L HA 0.679 5.031 4.340 0.021 0.000 0.281 76 L C -0.562 176.342 176.870 0.056 0.000 1.070 76 L CA -0.740 54.148 54.840 0.081 0.000 0.805 76 L CB 1.632 43.719 42.059 0.046 0.000 1.174 76 L HN 0.333 nan 8.230 nan 0.000 0.434 77 V N 1.998 121.947 119.914 0.058 0.000 2.444 77 V HA 0.923 5.056 4.120 0.021 0.000 0.294 77 V C 0.337 176.405 176.094 -0.043 0.000 1.022 77 V CA -0.259 62.043 62.300 0.003 0.000 0.850 77 V CB 1.268 33.098 31.823 0.011 0.000 0.992 77 V HN 1.004 nan 8.190 nan 0.000 0.426 78 G N 5.056 113.832 108.800 -0.041 0.000 2.441 78 G HA2 0.480 4.453 3.960 0.021 0.000 0.294 78 G HA3 0.480 4.453 3.960 0.021 0.000 0.294 78 G C -3.117 171.765 174.900 -0.030 0.000 1.393 78 G CA -0.590 44.485 45.100 -0.042 0.000 0.796 78 G HN 0.375 nan 8.290 nan 0.000 0.494 79 P HA 0.155 nan 4.420 nan 0.000 0.237 79 P C 0.469 177.760 177.300 -0.015 0.000 1.723 79 P CA 0.197 63.286 63.100 -0.017 0.000 0.882 79 P CB -0.285 31.408 31.700 -0.011 0.000 1.810 80 T N 2.355 116.898 114.554 -0.018 0.000 2.916 80 T HA 0.145 4.508 4.350 0.021 0.000 0.303 80 T C -0.833 173.856 174.700 -0.019 0.000 1.025 80 T CA -1.307 60.781 62.100 -0.020 0.000 1.142 80 T CB 0.361 69.216 68.868 -0.021 0.000 0.947 80 T HN 0.117 nan 8.240 nan 0.000 0.544 81 P HA 0.107 nan 4.420 nan 0.000 0.226 81 P C -0.307 176.983 177.300 -0.017 0.000 1.153 81 P CA 0.423 63.513 63.100 -0.017 0.000 0.777 81 P CB 0.219 31.909 31.700 -0.017 0.000 0.794 82 V N 0.052 119.955 119.914 -0.018 0.000 2.777 82 V HA 0.179 4.312 4.120 0.021 0.000 0.306 82 V C -0.367 175.716 176.094 -0.018 0.000 1.112 82 V CA -1.024 61.266 62.300 -0.017 0.000 0.917 82 V CB 1.920 33.733 31.823 -0.018 0.000 1.018 82 V HN -0.081 nan 8.190 nan 0.000 0.426 83 N N 4.404 123.093 118.700 -0.018 0.000 2.483 83 N HA 0.493 5.246 4.740 0.021 0.000 0.264 83 N C -0.513 174.988 175.510 -0.016 0.000 1.197 83 N CA -0.056 52.984 53.050 -0.018 0.000 0.927 83 N CB 0.723 39.200 38.487 -0.018 0.000 1.065 83 N HN 0.745 nan 8.380 nan 0.000 0.461 84 I N -0.972 119.588 120.570 -0.016 0.000 2.582 84 I HA 0.485 4.667 4.170 0.021 0.000 0.292 84 I C -1.118 174.993 176.117 -0.011 0.000 1.066 84 I CA -1.063 60.228 61.300 -0.015 0.000 1.053 84 I CB 1.591 39.580 38.000 -0.018 0.000 1.241 84 I HN 0.243 nan 8.210 nan 0.000 0.421 85 I N 5.157 125.722 120.570 -0.009 0.000 2.304 85 I HA 0.484 4.667 4.170 0.021 0.000 0.291 85 I C 0.939 177.053 176.117 -0.005 0.000 1.018 85 I CA 0.020 61.317 61.300 -0.005 0.000 1.260 85 I CB 0.643 38.641 38.000 -0.004 0.000 1.390 85 I HN 0.872 nan 8.210 nan 0.000 0.475 86 G N 5.614 114.412 108.800 -0.002 0.000 2.531 86 G HA2 0.394 4.366 3.960 0.021 0.000 0.313 86 G HA3 0.394 4.366 3.960 0.021 0.000 0.313 86 G C 0.863 175.764 174.900 0.001 0.000 1.238 86 G CA -0.534 44.564 45.100 -0.002 0.000 0.994 86 G HN 0.570 nan 8.290 nan 0.000 0.493 87 R N -0.545 119.956 120.500 0.002 0.000 2.120 87 R HA -0.128 4.225 4.340 0.021 0.000 0.234 87 R C 2.894 179.198 176.300 0.007 0.000 1.123 87 R CA 1.717 57.820 56.100 0.004 0.000 0.975 87 R CB -0.255 30.048 30.300 0.004 0.000 0.866 87 R HN 0.575 nan 8.270 nan 0.000 0.446 88 S N 0.070 115.776 115.700 0.010 0.000 2.442 88 S HA -0.085 4.397 4.470 0.021 0.000 0.236 88 S C 1.890 176.498 174.600 0.013 0.000 1.007 88 S CA 0.944 59.152 58.200 0.013 0.000 0.965 88 S CB 0.009 63.219 63.200 0.017 0.000 0.773 88 S HN 0.154 nan 8.310 nan 0.000 0.504 89 M N 0.778 120.384 119.600 0.011 0.000 2.552 89 M HA 0.331 4.823 4.480 0.021 0.000 0.264 89 M C 2.124 178.429 176.300 0.007 0.000 1.159 89 M CA 0.563 55.869 55.300 0.009 0.000 1.176 89 M CB -1.170 31.435 32.600 0.008 0.000 1.327 89 M HN 0.303 nan 8.290 nan 0.000 0.481 90 L N 0.598 121.825 121.223 0.006 0.000 2.043 90 L HA -0.244 4.109 4.340 0.021 0.000 0.212 90 L C 2.641 179.515 176.870 0.007 0.000 1.075 90 L CA 2.026 56.869 54.840 0.006 0.000 0.752 90 L CB -1.411 40.650 42.059 0.004 0.000 0.891 90 L HN 0.434 nan 8.230 nan 0.000 0.432 91 T N -3.305 111.254 114.554 0.008 0.000 2.833 91 T HA -0.247 4.116 4.350 0.021 0.000 0.269 91 T C 1.715 176.420 174.700 0.008 0.000 1.054 91 T CA 1.130 63.235 62.100 0.008 0.000 1.135 91 T CB -0.320 68.553 68.868 0.009 0.000 0.869 91 T HN 0.421 nan 8.240 nan 0.000 0.466 92 Q N 0.828 120.633 119.800 0.008 0.000 2.369 92 Q HA 0.171 4.523 4.340 0.021 0.000 0.206 92 Q C 2.251 178.255 176.000 0.007 0.000 0.963 92 Q CA 1.040 56.848 55.803 0.008 0.000 0.894 92 Q CB -0.340 28.404 28.738 0.009 0.000 0.965 92 Q HN 0.854 nan 8.270 nan 0.000 0.475 93 I N -4.533 116.041 120.570 0.007 0.000 3.956 93 I HA 0.400 4.583 4.170 0.021 0.000 0.333 93 I C 0.732 176.852 176.117 0.006 0.000 1.302 93 I CA 0.364 61.667 61.300 0.006 0.000 1.122 93 I CB 0.231 38.234 38.000 0.006 0.000 1.013 93 I HN 0.099 nan 8.210 nan 0.000 0.405 94 G N 1.772 110.576 108.800 0.007 0.000 2.182 94 G HA2 -0.294 3.679 3.960 0.021 0.000 0.248 94 G HA3 -0.294 3.679 3.960 0.021 0.000 0.248 94 G C 0.124 175.029 174.900 0.008 0.000 1.042 94 G CA 0.097 45.201 45.100 0.007 0.000 0.775 94 G HN 0.586 nan 8.290 nan 0.000 0.501 95 C N 1.909 121.214 119.300 0.008 0.000 2.514 95 C HA 0.836 5.309 4.460 0.021 0.000 0.392 95 C C 1.118 176.115 174.990 0.012 0.000 1.294 95 C CA 0.712 59.736 59.018 0.010 0.000 1.957 95 C CB -0.311 27.434 27.740 0.009 0.000 2.541 95 C HN 1.111 nan 8.230 nan 0.000 0.569 96 T N 4.640 119.204 114.554 0.015 0.000 2.906 96 T HA 0.609 4.972 4.350 0.021 0.000 0.295 96 T C -0.840 173.879 174.700 0.031 0.000 1.075 96 T CA -0.786 61.327 62.100 0.020 0.000 1.005 96 T CB 1.013 69.890 68.868 0.016 0.000 1.136 96 T HN 0.607 nan 8.240 nan 0.000 0.498 97 L N 1.970 123.221 121.223 0.047 0.000 2.325 97 L HA 0.584 4.937 4.340 0.021 0.000 0.279 97 L C -0.460 176.473 176.870 0.106 0.000 1.054 97 L CA -0.836 54.052 54.840 0.080 0.000 0.804 97 L CB 1.146 43.268 42.059 0.104 0.000 1.200 97 L HN 0.740 nan 8.230 nan 0.000 0.436 98 N N 2.941 121.721 118.700 0.134 0.000 2.295 98 N HA 0.721 5.474 4.740 0.021 0.000 0.293 98 N C -1.167 174.484 175.510 0.236 0.000 1.040 98 N CA -0.472 52.642 53.050 0.107 0.000 0.840 98 N CB 2.041 40.559 38.487 0.052 0.000 1.468 98 N HN 0.411 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.540 4.527 0.022 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574