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 1qbu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.335 177.300 0.057 0.000 1.155 1 P CA 0.000 63.141 63.100 0.068 0.000 0.800 1 P CB 0.000 31.735 31.700 0.059 0.000 0.726 2 Q N 0.462 120.291 119.800 0.049 0.000 2.257 2 Q HA 0.252 nan 4.340 nan 0.000 0.255 2 Q C -0.696 175.334 176.000 0.050 0.000 0.920 2 Q CA -0.436 55.396 55.803 0.049 0.000 0.927 2 Q CB 1.008 29.775 28.738 0.049 0.000 1.229 2 Q HN 0.022 8.321 8.270 0.047 0.000 0.433 3 V N 2.891 122.833 119.914 0.046 0.000 2.435 3 V HA 0.344 nan 4.120 nan 0.000 0.290 3 V C -0.526 175.599 176.094 0.051 0.000 1.030 3 V CA -0.631 61.697 62.300 0.047 0.000 0.881 3 V CB 1.023 32.865 31.823 0.031 0.000 0.983 3 V HN 0.208 8.424 8.190 0.043 0.000 0.445 4 T N 2.239 116.843 114.554 0.083 0.000 2.907 4 T HA 0.291 nan 4.350 nan 0.000 0.284 4 T C 0.629 175.351 174.700 0.037 0.000 1.004 4 T CA -0.873 61.280 62.100 0.088 0.000 1.063 4 T CB 1.385 70.411 68.868 0.264 0.000 0.992 4 T HN 0.080 8.381 8.240 0.101 0.000 0.483 5 L N 0.861 122.010 121.223 -0.124 0.000 2.688 5 L HA 0.242 nan 4.340 nan 0.000 0.234 5 L C 0.359 177.129 176.870 -0.167 0.000 1.192 5 L CA 0.491 55.243 54.840 -0.147 0.000 0.984 5 L CB -0.503 41.429 42.059 -0.211 0.000 1.232 5 L HN 0.438 8.546 8.230 -0.205 0.000 0.465 6 W N -0.506 120.791 121.300 -0.005 0.000 2.595 6 W HA -0.154 nan 4.660 nan 0.000 0.257 6 W C 0.370 176.885 176.519 -0.007 0.000 1.267 6 W CA 0.447 57.787 57.345 -0.007 0.000 1.300 6 W CB 0.049 29.506 29.460 -0.005 0.000 1.120 6 W HN 0.065 8.265 8.180 0.197 0.098 0.618 7 Q N -2.172 117.748 119.800 0.199 0.000 2.633 7 Q HA 0.305 nan 4.340 nan 0.000 0.292 7 Q C -1.249 174.784 176.000 0.055 0.000 1.089 7 Q CA -2.057 53.815 55.803 0.115 0.000 0.811 7 Q CB 1.633 30.435 28.738 0.106 0.000 1.472 7 Q HN -0.817 7.501 8.270 0.163 0.049 0.464 8 R N 0.531 121.052 120.500 0.034 0.000 2.489 8 R HA 0.147 nan 4.340 nan 0.000 0.287 8 R C -1.502 174.805 176.300 0.011 0.000 1.053 8 R CA -1.736 54.371 56.100 0.012 0.000 1.036 8 R CB -0.515 29.788 30.300 0.006 0.000 0.966 8 R HN 0.327 8.620 8.270 0.038 0.000 0.432 9 P HA 0.001 nan 4.420 nan 0.000 0.263 9 P C -2.114 175.183 177.300 -0.005 0.000 1.601 9 P CA -0.309 62.791 63.100 0.000 0.000 1.161 9 P CB -0.495 31.201 31.700 -0.007 0.000 1.730 10 L N 4.447 125.668 121.223 -0.003 0.000 2.322 10 L HA 0.640 nan 4.340 nan 0.000 0.279 10 L C -1.561 175.300 176.870 -0.015 0.000 1.036 10 L CA -0.709 54.126 54.840 -0.009 0.000 0.807 10 L CB 2.309 44.365 42.059 -0.005 0.000 1.226 10 L HN -0.454 7.769 8.230 0.005 0.010 0.433 11 V N 5.185 125.084 119.914 -0.024 0.000 3.114 11 V HA 0.429 nan 4.120 nan 0.000 0.308 11 V C -1.943 174.127 176.094 -0.040 0.000 1.168 11 V CA -1.797 60.481 62.300 -0.036 0.000 1.015 11 V CB 5.213 37.008 31.823 -0.048 0.000 1.050 11 V HN 0.797 8.866 8.190 -0.024 0.106 0.433 12 T N 5.919 120.444 114.554 -0.049 0.000 2.817 12 T HA 0.692 nan 4.350 nan 0.000 0.293 12 T C -1.011 173.656 174.700 -0.055 0.000 0.964 12 T CA -0.656 61.417 62.100 -0.045 0.000 1.085 12 T CB -0.717 68.126 68.868 -0.041 0.000 0.921 12 T HN 0.056 8.263 8.240 -0.055 0.000 0.502 13 I N -2.203 118.339 120.570 -0.046 0.000 2.730 13 I HA 1.010 nan 4.170 nan 0.000 0.298 13 I C -2.656 173.437 176.117 -0.039 0.000 1.089 13 I CA -2.074 59.197 61.300 -0.048 0.000 1.041 13 I CB 3.370 41.343 38.000 -0.045 0.000 1.235 13 I HN 0.848 9.034 8.210 -0.039 0.000 0.423 14 K N 3.737 124.115 120.400 -0.037 0.000 2.358 14 K HA 0.732 nan 4.320 nan 0.000 0.260 14 K C -1.993 174.587 176.600 -0.034 0.000 0.956 14 K CA -1.380 54.888 56.287 -0.032 0.000 0.834 14 K CB 2.871 35.356 32.500 -0.025 0.000 1.102 14 K HN 0.867 8.978 8.250 -0.039 0.116 0.431 15 I N 5.648 126.194 120.570 -0.040 0.000 2.447 15 I HA 0.370 nan 4.170 nan 0.000 0.287 15 I C -0.089 175.996 176.117 -0.054 0.000 1.023 15 I CA -1.103 60.168 61.300 -0.049 0.000 1.083 15 I CB 1.875 39.838 38.000 -0.062 0.000 1.245 15 I HN 0.897 9.083 8.210 -0.041 0.000 0.434 16 G N 8.310 117.080 108.800 -0.050 0.000 2.305 16 G HA2 -0.435 nan 3.960 nan 0.000 0.287 16 G HA3 -0.435 nan 3.960 nan 0.000 0.287 16 G C 0.217 175.092 174.900 -0.042 0.000 1.036 16 G CA 1.036 46.104 45.100 -0.053 0.000 0.887 16 G HN 0.660 8.924 8.290 -0.043 0.000 0.505 17 G N -3.051 105.730 108.800 -0.031 0.000 2.217 17 G HA2 -0.474 nan 3.960 nan 0.000 0.246 17 G HA3 -0.474 nan 3.960 nan 0.000 0.246 17 G C -0.444 174.441 174.900 -0.026 0.000 0.990 17 G CA -0.112 44.973 45.100 -0.024 0.000 0.627 17 G HN 0.203 8.458 8.290 -0.029 0.017 0.522 18 Q N 0.178 119.958 119.800 -0.033 0.000 2.309 18 Q HA 0.247 nan 4.340 nan 0.000 0.264 18 Q C -1.413 174.568 176.000 -0.032 0.000 1.008 18 Q CA -1.317 54.466 55.803 -0.032 0.000 0.853 18 Q CB 2.491 31.205 28.738 -0.040 0.000 1.314 18 Q HN 0.109 8.163 8.270 -0.039 0.193 0.448 19 L N 2.773 123.980 121.223 -0.027 0.000 2.309 19 L HA 0.501 nan 4.340 nan 0.000 0.282 19 L C -0.442 176.411 176.870 -0.027 0.000 1.036 19 L CA -0.166 54.659 54.840 -0.026 0.000 0.806 19 L CB 0.610 42.656 42.059 -0.021 0.000 1.220 19 L HN 0.163 8.378 8.230 -0.025 0.000 0.429 20 K N 2.171 122.553 120.400 -0.030 0.000 2.499 20 K HA 0.510 nan 4.320 nan 0.000 0.277 20 K C -2.157 174.426 176.600 -0.028 0.000 1.025 20 K CA -1.903 54.366 56.287 -0.029 0.000 0.900 20 K CB 4.612 37.092 32.500 -0.033 0.000 1.494 20 K HN 0.841 9.072 8.250 -0.031 0.000 0.442 21 E N -2.421 117.763 120.200 -0.026 0.000 2.288 21 E HA 0.872 nan 4.350 nan 0.000 0.268 21 E C -2.042 174.543 176.600 -0.026 0.000 0.885 21 E CA -1.584 54.801 56.400 -0.026 0.000 0.767 21 E CB 2.955 32.642 29.700 -0.021 0.000 1.220 21 E HN 0.102 8.447 8.360 -0.025 0.000 0.427 22 A N -0.299 122.505 122.820 -0.027 0.000 2.566 22 A HA 0.705 nan 4.320 nan 0.000 0.292 22 A C -2.747 174.823 177.584 -0.023 0.000 1.112 22 A CA -1.194 50.828 52.037 -0.026 0.000 0.707 22 A CB 3.983 22.965 19.000 -0.029 0.000 1.302 22 A HN 0.975 8.999 8.150 -0.029 0.108 0.409 23 L N -0.686 120.524 121.223 -0.022 0.000 2.307 23 L HA 0.754 nan 4.340 nan 0.000 0.282 23 L C -1.629 175.229 176.870 -0.020 0.000 1.051 23 L CA -1.623 53.205 54.840 -0.020 0.000 0.804 23 L CB 2.551 44.598 42.059 -0.020 0.000 1.197 23 L HN 0.768 8.865 8.230 -0.023 0.120 0.431 24 L N 5.887 127.099 121.223 -0.017 0.000 2.315 24 L HA 0.332 nan 4.340 nan 0.000 0.283 24 L C -0.856 176.005 176.870 -0.015 0.000 1.089 24 L CA -0.826 54.006 54.840 -0.014 0.000 0.833 24 L CB -1.808 40.245 42.059 -0.010 0.000 1.170 24 L HN 0.724 8.839 8.230 -0.016 0.105 0.442 25 D N 4.782 125.173 120.400 -0.015 0.000 2.469 25 D HA 0.240 nan 4.640 nan 0.000 0.251 25 D C 0.767 177.059 176.300 -0.014 0.000 1.173 25 D CA -0.982 53.007 54.000 -0.018 0.000 0.882 25 D CB 2.330 43.116 40.800 -0.022 0.000 1.129 25 D HN 0.202 8.564 8.370 -0.014 0.000 0.549 26 T N 1.824 116.371 114.554 -0.012 0.000 3.072 26 T HA 0.011 nan 4.350 nan 0.000 0.266 26 T C 1.419 176.113 174.700 -0.009 0.000 1.127 26 T CA 1.650 63.747 62.100 -0.005 0.000 1.107 26 T CB -0.434 68.436 68.868 0.003 0.000 0.910 26 T HN 0.601 8.833 8.240 -0.014 0.000 0.513 27 G N 1.690 110.480 108.800 -0.018 0.000 2.464 27 G HA2 -0.115 nan 3.960 nan 0.000 0.217 27 G HA3 -0.115 nan 3.960 nan 0.000 0.217 27 G C -1.411 173.475 174.900 -0.023 0.000 1.138 27 G CA 0.215 45.302 45.100 -0.022 0.000 0.793 27 G HN 0.139 8.644 8.290 -0.021 -0.227 0.539 28 A N -0.044 122.762 122.820 -0.024 0.000 2.316 28 A HA 0.212 nan 4.320 nan 0.000 0.284 28 A C -0.259 177.314 177.584 -0.019 0.000 1.115 28 A CA -0.714 51.307 52.037 -0.027 0.000 0.812 28 A CB 1.130 20.113 19.000 -0.028 0.000 1.064 28 A HN -0.631 7.546 8.150 -0.020 -0.039 0.489 29 D N 1.821 122.209 120.400 -0.021 0.000 2.201 29 D HA -0.052 nan 4.640 nan 0.000 0.209 29 D C -0.846 175.451 176.300 -0.005 0.000 0.961 29 D CA 2.472 56.466 54.000 -0.011 0.000 0.861 29 D CB 0.785 41.579 40.800 -0.010 0.000 0.997 29 D HN 0.319 8.672 8.370 -0.030 0.000 0.486 30 D N -2.869 117.526 120.400 -0.009 0.000 2.449 30 D HA 0.339 nan 4.640 nan 0.000 0.250 30 D C -0.847 175.450 176.300 -0.005 0.000 1.050 30 D CA -0.764 53.236 54.000 -0.001 0.000 1.024 30 D CB 2.454 43.257 40.800 0.004 0.000 1.218 30 D HN -0.638 7.721 8.370 -0.017 0.000 0.566 31 T N 1.771 116.326 114.554 0.001 0.000 2.767 31 T HA 0.207 nan 4.350 nan 0.000 0.288 31 T C -1.808 172.889 174.700 -0.005 0.000 0.963 31 T CA 0.256 62.354 62.100 -0.004 0.000 1.019 31 T CB 0.823 69.690 68.868 -0.000 0.000 0.923 31 T HN 0.455 8.700 8.240 0.009 0.000 0.468 32 V N 7.709 127.614 119.914 -0.014 0.000 2.588 32 V HA 0.979 nan 4.120 nan 0.000 0.304 32 V C -2.445 173.635 176.094 -0.023 0.000 1.042 32 V CA -1.826 60.465 62.300 -0.016 0.000 0.877 32 V CB 2.766 34.576 31.823 -0.021 0.000 0.996 32 V HN -0.020 8.159 8.190 -0.018 0.000 0.425 33 L N 6.904 128.112 121.223 -0.025 0.000 2.354 33 L HA 0.714 nan 4.340 nan 0.000 0.269 33 L C -1.177 175.670 176.870 -0.038 0.000 1.005 33 L CA -1.600 53.219 54.840 -0.034 0.000 0.819 33 L CB 3.730 45.763 42.059 -0.043 0.000 1.311 33 L HN 1.053 9.166 8.230 -0.020 0.105 0.423 34 E N 1.975 122.152 120.200 -0.038 0.000 2.442 34 E HA -0.252 nan 4.350 nan 0.000 0.260 34 E C -1.140 175.431 176.600 -0.048 0.000 1.148 34 E CA 0.438 56.815 56.400 -0.039 0.000 0.976 34 E CB 0.965 30.645 29.700 -0.033 0.000 0.967 34 E HN -0.127 8.562 8.360 -0.036 -0.351 0.454 35 E N 1.172 121.343 120.200 -0.048 0.000 2.529 35 E HA -0.174 nan 4.350 nan 0.000 0.259 35 E C -0.751 175.815 176.600 -0.057 0.000 0.966 35 E CA 1.506 57.872 56.400 -0.057 0.000 0.937 35 E CB 0.156 29.826 29.700 -0.049 0.000 0.923 35 E HN 0.313 8.648 8.360 -0.042 0.000 0.468 36 M N 2.249 121.806 119.600 -0.071 0.000 2.465 36 M HA 0.166 nan 4.480 nan 0.000 0.284 36 M C -1.379 174.864 176.300 -0.095 0.000 1.212 36 M CA -0.667 54.584 55.300 -0.081 0.000 0.910 36 M CB 3.658 36.195 32.600 -0.105 0.000 1.725 36 M HN -0.150 8.093 8.290 -0.078 0.000 0.477 37 S N 4.898 120.553 115.700 -0.075 0.000 2.642 37 S HA 0.187 nan 4.470 nan 0.000 0.309 37 S C -0.925 173.608 174.600 -0.111 0.000 1.125 37 S CA -0.086 58.082 58.200 -0.054 0.000 1.055 37 S CB -0.274 62.918 63.200 -0.014 0.000 1.157 37 S HN 0.499 8.773 8.310 -0.061 0.000 0.513 38 L N 5.032 126.111 121.223 -0.241 0.000 2.344 38 L HA 0.407 nan 4.340 nan 0.000 0.272 38 L C -1.576 175.192 176.870 -0.171 0.000 1.035 38 L CA -3.356 51.268 54.840 -0.361 0.000 0.807 38 L CB 0.668 42.238 42.059 -0.814 0.000 1.237 38 L HN -0.456 7.627 8.230 -0.246 0.000 0.442 39 P HA -0.174 nan 4.420 nan 0.000 0.229 39 P C -0.691 176.788 177.300 0.298 0.000 1.597 39 P CA 0.556 63.720 63.100 0.107 0.000 1.030 39 P CB -1.783 29.955 31.700 0.063 0.000 1.897 40 G N 1.269 110.380 108.800 0.520 0.000 4.013 40 G HA2 -0.379 nan 3.960 nan 0.000 0.255 40 G HA3 -0.379 nan 3.960 nan 0.000 0.255 40 G C -1.735 173.393 174.900 0.381 0.000 1.765 40 G CA -0.377 44.970 45.100 0.412 0.000 1.396 40 G HN 0.517 9.072 8.290 0.555 0.068 0.605 41 R N 4.593 125.215 120.500 0.204 0.000 2.410 41 R HA 0.255 nan 4.340 nan 0.000 0.288 41 R C -1.611 174.605 176.300 -0.140 0.000 1.051 41 R CA -0.388 55.652 56.100 -0.100 0.000 1.021 41 R CB 0.832 31.093 30.300 -0.063 0.000 1.032 41 R HN -0.311 8.121 8.270 0.269 0.000 0.481 42 W N -0.589 120.511 121.300 -0.334 0.000 3.074 42 W HA 0.345 nan 4.660 nan 0.000 0.332 42 W C -2.073 174.315 176.519 -0.218 0.000 1.253 42 W CA -2.124 54.964 57.345 -0.427 0.000 1.180 42 W CB 1.595 30.563 29.460 -0.820 0.000 1.445 42 W HN -0.131 7.529 8.180 -0.867 0.000 0.573 43 K N -0.742 119.728 120.400 0.116 0.000 2.098 43 K HA 0.611 nan 4.320 nan 0.000 0.258 43 K C -1.850 174.897 176.600 0.245 0.000 0.973 43 K CA -3.719 52.623 56.287 0.091 0.000 0.898 43 K CB -0.192 32.341 32.500 0.055 0.000 1.057 43 K HN 0.532 8.754 8.250 0.134 0.107 0.447 44 P HA 0.534 nan 4.420 nan 0.000 0.285 44 P C -1.564 175.814 177.300 0.129 0.000 1.259 44 P CA -0.722 62.520 63.100 0.236 0.000 0.794 44 P CB 0.825 32.644 31.700 0.199 0.000 0.940 45 K N 3.015 123.478 120.400 0.105 0.000 2.522 45 K HA 0.333 nan 4.320 nan 0.000 0.275 45 K C -2.082 174.570 176.600 0.086 0.000 1.006 45 K CA -0.972 55.366 56.287 0.085 0.000 0.890 45 K CB 4.127 36.673 32.500 0.076 0.000 1.475 45 K HN 0.783 9.091 8.250 0.097 0.000 0.441 46 M N 1.336 121.004 119.600 0.112 0.000 2.457 46 M HA 0.718 nan 4.480 nan 0.000 0.300 46 M C -1.179 175.229 176.300 0.181 0.000 1.141 46 M CA -0.760 54.639 55.300 0.166 0.000 0.901 46 M CB 2.983 35.718 32.600 0.224 0.000 1.687 46 M HN -0.002 8.356 8.290 0.114 0.000 0.449 47 I N -3.511 117.119 120.570 0.100 0.000 2.957 47 I HA 0.587 nan 4.170 nan 0.000 0.310 47 I C -2.142 173.730 176.117 -0.408 0.000 1.063 47 I CA -2.880 58.380 61.300 -0.066 0.000 1.033 47 I CB 3.704 41.656 38.000 -0.080 0.000 1.230 47 I HN 0.750 8.910 8.210 0.101 0.111 0.447 48 G N 0.192 108.568 108.800 -0.706 0.000 2.416 48 G HA2 0.676 nan 3.960 nan 0.000 0.329 48 G HA3 0.676 nan 3.960 nan 0.000 0.329 48 G C -1.199 173.374 174.900 -0.544 0.000 1.173 48 G CA -0.917 43.443 45.100 -1.235 0.000 0.929 48 G HN 0.236 8.272 8.290 -0.424 0.000 0.475 49 G N 1.000 109.545 108.800 -0.425 0.000 2.911 49 G HA2 0.468 nan 3.960 nan 0.000 0.299 49 G HA3 0.468 nan 3.960 nan 0.000 0.299 49 G C -1.284 173.528 174.900 -0.146 0.000 1.283 49 G CA -0.818 44.156 45.100 -0.211 0.000 0.805 49 G HN -0.220 7.772 8.290 -0.496 0.000 0.548 50 I N 1.282 121.801 120.570 -0.085 0.000 2.342 50 I HA 0.121 nan 4.170 nan 0.000 0.291 50 I C 0.314 176.415 176.117 -0.027 0.000 1.010 50 I CA 0.933 62.205 61.300 -0.048 0.000 1.308 50 I CB 0.303 38.280 38.000 -0.038 0.000 1.400 50 I HN 0.272 8.434 8.210 -0.079 0.000 0.488 51 G N 6.351 115.149 108.800 -0.004 0.000 2.349 51 G HA2 -0.216 nan 3.960 nan 0.000 0.213 51 G HA3 -0.216 nan 3.960 nan 0.000 0.213 51 G C -1.107 173.822 174.900 0.049 0.000 1.044 51 G CA -0.618 44.492 45.100 0.016 0.000 0.633 51 G HN 0.691 8.982 8.290 0.002 0.000 0.506 52 G N -1.109 107.723 108.800 0.053 0.000 2.368 52 G HA2 -0.018 nan 3.960 nan 0.000 0.269 52 G HA3 -0.018 nan 3.960 nan 0.000 0.269 52 G C -2.915 172.084 174.900 0.165 0.000 1.291 52 G CA -0.336 44.867 45.100 0.172 0.000 0.903 52 G HN -0.949 7.276 8.290 -0.008 0.060 0.483 53 F N 0.152 120.101 119.950 -0.002 0.000 2.538 53 F HA 0.828 nan 4.527 nan 0.000 0.325 53 F C -0.320 175.478 175.800 -0.003 0.000 1.066 53 F CA -1.370 56.630 58.000 -0.001 0.000 0.946 53 F CB 3.581 42.582 39.000 0.001 0.000 1.199 53 F HN -0.037 8.479 8.300 0.360 0.000 0.473 54 I N -2.885 117.764 120.570 0.132 0.000 3.170 54 I HA 0.667 nan 4.170 nan 0.000 0.312 54 I C -2.094 174.081 176.117 0.096 0.000 1.085 54 I CA -2.314 59.038 61.300 0.088 0.000 0.999 54 I CB 3.949 41.964 38.000 0.025 0.000 1.233 54 I HN 0.770 9.022 8.210 0.071 0.000 0.467 55 K N -0.523 119.911 120.400 0.057 0.000 2.426 55 K HA 0.645 nan 4.320 nan 0.000 0.254 55 K C -1.682 174.922 176.600 0.006 0.000 0.936 55 K CA -1.184 55.133 56.287 0.050 0.000 0.801 55 K CB 1.685 34.214 32.500 0.047 0.000 1.139 55 K HN -0.085 8.186 8.250 0.035 0.000 0.424 56 V N -2.064 117.851 119.914 0.001 0.000 3.102 56 V HA 0.735 nan 4.120 nan 0.000 0.312 56 V C -2.039 174.010 176.094 -0.075 0.000 1.135 56 V CA -3.048 59.224 62.300 -0.046 0.000 1.022 56 V CB 4.471 36.283 31.823 -0.018 0.000 1.056 56 V HN 1.137 9.221 8.190 0.031 0.124 0.436 57 R N -0.620 119.764 120.500 -0.194 0.000 2.229 57 R HA 0.459 nan 4.340 nan 0.000 0.332 57 R C -1.329 174.907 176.300 -0.107 0.000 0.989 57 R CA -1.404 54.502 56.100 -0.325 0.000 0.842 57 R CB 1.101 30.750 30.300 -1.085 0.000 1.119 57 R HN 0.757 8.807 8.270 -0.189 0.107 0.456 58 Q N 6.654 126.473 119.800 0.032 0.000 2.377 58 Q HA 0.290 nan 4.340 nan 0.000 0.249 58 Q C -1.455 174.606 176.000 0.101 0.000 1.005 58 Q CA -0.771 55.086 55.803 0.089 0.000 0.912 58 Q CB 1.064 29.856 28.738 0.090 0.000 1.223 58 Q HN 0.889 9.124 8.270 0.122 0.108 0.459 59 Y N 7.325 127.693 120.300 0.113 0.000 2.361 59 Y HA 0.290 nan 4.550 nan 0.000 0.332 59 Y C -1.623 174.326 175.900 0.082 0.000 1.101 59 Y CA -0.213 57.966 58.100 0.131 0.000 1.137 59 Y CB 2.150 40.665 38.460 0.091 0.000 1.207 59 Y HN 0.700 9.192 8.280 0.353 0.000 0.463 60 D N -0.132 120.418 120.400 0.251 0.000 2.414 60 D HA 0.113 nan 4.640 nan 0.000 0.241 60 D C -0.749 175.630 176.300 0.132 0.000 1.008 60 D CA -2.048 52.042 54.000 0.149 0.000 1.001 60 D CB 2.523 43.386 40.800 0.105 0.000 1.277 60 D HN 0.210 8.745 8.370 0.275 0.000 0.538 61 Q N -2.568 117.284 119.800 0.087 0.000 2.468 61 Q HA -0.364 nan 4.340 nan 0.000 0.289 61 Q C -0.926 175.110 176.000 0.060 0.000 1.299 61 Q CA 1.159 57.002 55.803 0.066 0.000 0.838 61 Q CB -0.998 27.778 28.738 0.064 0.000 1.195 61 Q HN 0.446 8.761 8.270 0.075 0.000 0.456 62 I N -0.545 120.057 120.570 0.053 0.000 2.385 62 I HA 0.129 nan 4.170 nan 0.000 0.294 62 I C -1.270 174.854 176.117 0.011 0.000 0.988 62 I CA -2.563 58.749 61.300 0.020 0.000 1.265 62 I CB 0.991 38.992 38.000 0.002 0.000 1.388 62 I HN 0.485 8.622 8.210 0.060 0.109 0.480 63 L N 7.236 128.459 121.223 0.001 0.000 2.317 63 L HA 0.873 nan 4.340 nan 0.000 0.281 63 L C -2.008 174.857 176.870 -0.008 0.000 1.024 63 L CA -1.137 53.705 54.840 0.003 0.000 0.810 63 L CB 1.895 43.957 42.059 0.006 0.000 1.240 63 L HN 0.307 8.532 8.230 -0.008 0.000 0.427 64 I N 4.223 124.791 120.570 -0.004 0.000 2.722 64 I HA 0.532 nan 4.170 nan 0.000 0.295 64 I C -2.763 173.350 176.117 -0.007 0.000 1.161 64 I CA -1.379 59.913 61.300 -0.013 0.000 1.032 64 I CB 3.988 41.977 38.000 -0.019 0.000 1.244 64 I HN 0.430 8.642 8.210 0.004 0.000 0.421 65 E N 7.328 127.519 120.200 -0.015 0.000 2.109 65 E HA 0.531 nan 4.350 nan 0.000 0.278 65 E C -1.119 175.455 176.600 -0.044 0.000 0.954 65 E CA -1.299 55.091 56.400 -0.015 0.000 0.779 65 E CB 1.723 31.416 29.700 -0.011 0.000 1.093 65 E HN 0.737 8.971 8.360 -0.021 0.113 0.401 66 I N 4.530 125.061 120.570 -0.065 0.000 2.355 66 I HA 0.387 nan 4.170 nan 0.000 0.288 66 I C 0.130 176.102 176.117 -0.242 0.000 0.999 66 I CA -0.882 60.351 61.300 -0.111 0.000 1.163 66 I CB 0.368 38.320 38.000 -0.080 0.000 1.316 66 I HN 0.916 8.982 8.210 -0.042 0.119 0.454 67 C N 9.638 128.808 119.300 -0.216 0.000 5.860 67 C HA -0.407 nan 4.460 nan 0.000 0.327 67 C C -0.593 174.264 174.990 -0.220 0.000 2.423 67 C CA 2.820 61.674 59.018 -0.274 0.000 2.188 67 C CB -1.088 26.365 27.740 -0.479 0.000 3.236 67 C HN 1.167 9.314 8.230 -0.139 0.000 0.278 68 G N 1.682 110.304 108.800 -0.298 0.000 4.110 68 G HA2 0.368 nan 3.960 nan 0.000 0.292 68 G HA3 0.368 nan 3.960 nan 0.000 0.292 68 G C -1.721 173.263 174.900 0.139 0.000 1.020 68 G CA -0.137 44.950 45.100 -0.023 0.000 0.808 68 G HN 0.412 8.267 8.290 -0.726 0.000 0.474 69 H N -0.031 119.039 119.070 -0.000 0.000 2.754 69 H HA 0.356 nan 4.556 nan 0.000 0.352 69 H C -1.608 173.720 175.328 -0.001 0.000 1.213 69 H CA -2.425 53.623 56.048 0.000 0.000 1.244 69 H CB 3.036 32.799 29.762 0.001 0.000 1.843 69 H HN 0.056 8.076 8.280 -0.217 0.130 0.587 70 K N -1.535 118.948 120.400 0.139 0.000 2.480 70 K HA 0.812 nan 4.320 nan 0.000 0.258 70 K C -2.145 174.489 176.600 0.056 0.000 0.990 70 K CA -1.307 55.020 56.287 0.067 0.000 0.857 70 K CB 3.473 35.999 32.500 0.044 0.000 1.384 70 K HN 0.043 8.381 8.250 0.146 0.000 0.446 71 A N -0.757 122.084 122.820 0.036 0.000 2.612 71 A HA 0.530 nan 4.320 nan 0.000 0.293 71 A C -2.635 174.963 177.584 0.023 0.000 1.075 71 A CA -0.426 51.629 52.037 0.031 0.000 0.680 71 A CB 3.609 22.628 19.000 0.031 0.000 1.279 71 A HN 0.430 8.596 8.150 0.027 0.000 0.411 72 I N -0.630 119.954 120.570 0.023 0.000 2.530 72 I HA 0.645 nan 4.170 nan 0.000 0.297 72 I C -0.680 175.453 176.117 0.025 0.000 1.011 72 I CA -1.601 59.712 61.300 0.023 0.000 1.107 72 I CB 2.853 40.867 38.000 0.023 0.000 1.285 72 I HN -0.235 8.225 8.210 0.023 -0.235 0.436 73 G N 4.834 113.651 108.800 0.029 0.000 2.554 73 G HA2 0.228 nan 3.960 nan 0.000 0.306 73 G HA3 0.228 nan 3.960 nan 0.000 0.306 73 G C -2.649 172.279 174.900 0.047 0.000 1.320 73 G CA -0.134 44.986 45.100 0.034 0.000 0.800 73 G HN 0.613 8.808 8.290 0.029 0.112 0.481 74 T N 2.123 116.708 114.554 0.052 0.000 2.806 74 T HA 0.656 nan 4.350 nan 0.000 0.290 74 T C -0.389 174.351 174.700 0.066 0.000 0.966 74 T CA 0.480 62.624 62.100 0.073 0.000 1.060 74 T CB 0.518 69.426 68.868 0.067 0.000 0.927 74 T HN 0.110 8.376 8.240 0.043 0.000 0.485 75 V N 1.137 121.106 119.914 0.092 0.000 2.815 75 V HA 1.052 nan 4.120 nan 0.000 0.314 75 V C -1.887 174.271 176.094 0.108 0.000 1.064 75 V CA -2.917 59.424 62.300 0.067 0.000 0.952 75 V CB 2.691 34.528 31.823 0.024 0.000 1.020 75 V HN 0.776 9.051 8.190 0.142 0.000 0.439 76 L N 3.366 124.627 121.223 0.064 0.000 2.305 76 L HA 0.685 nan 4.340 nan 0.000 0.284 76 L C -1.390 175.500 176.870 0.033 0.000 1.013 76 L CA -0.891 53.985 54.840 0.061 0.000 0.819 76 L CB 1.608 43.685 42.059 0.030 0.000 1.227 76 L HN 0.220 8.471 8.230 0.035 0.000 0.417 77 V N 3.919 123.855 119.914 0.038 0.000 2.459 77 V HA 0.798 nan 4.120 nan 0.000 0.295 77 V C -1.070 174.986 176.094 -0.064 0.000 1.029 77 V CA -1.860 60.433 62.300 -0.011 0.000 0.874 77 V CB 1.293 33.121 31.823 0.007 0.000 0.985 77 V HN 0.716 8.838 8.190 0.065 0.107 0.438 78 G N 3.392 112.157 108.800 -0.059 0.000 2.430 78 G HA2 0.428 nan 3.960 nan 0.000 0.300 78 G HA3 0.428 nan 3.960 nan 0.000 0.300 78 G C -3.618 171.255 174.900 -0.045 0.000 1.330 78 G CA 0.616 45.678 45.100 -0.063 0.000 0.813 78 G HN 0.998 9.259 8.290 -0.047 0.000 0.487 79 P HA 0.157 nan 4.420 nan 0.000 0.214 79 P C -1.506 175.781 177.300 -0.023 0.000 1.826 79 P CA -0.975 62.109 63.100 -0.028 0.000 0.977 79 P CB -1.386 30.302 31.700 -0.021 0.000 1.930 80 T N 2.269 116.807 114.554 -0.026 0.000 2.913 80 T HA 0.299 nan 4.350 nan 0.000 0.287 80 T C -1.063 173.623 174.700 -0.023 0.000 1.008 80 T CA -3.067 59.018 62.100 -0.025 0.000 1.067 80 T CB 0.920 69.771 68.868 -0.028 0.000 0.996 80 T HN -0.368 7.808 8.240 -0.030 0.046 0.513 81 P HA 0.002 nan 4.420 nan 0.000 0.221 81 P C -1.918 175.370 177.300 -0.019 0.000 1.150 81 P CA 0.918 64.007 63.100 -0.018 0.000 0.800 81 P CB 0.284 31.974 31.700 -0.017 0.000 0.787 82 V N -3.093 116.808 119.914 -0.022 0.000 3.114 82 V HA 0.179 nan 4.120 nan 0.000 0.308 82 V C -2.512 173.568 176.094 -0.024 0.000 1.168 82 V CA -2.518 59.769 62.300 -0.021 0.000 1.015 82 V CB 3.755 35.566 31.823 -0.020 0.000 1.050 82 V HN -0.752 7.389 8.190 -0.024 0.035 0.433 83 N N 3.165 121.851 118.700 -0.024 0.000 2.455 83 N HA 0.594 nan 4.740 nan 0.000 0.280 83 N C -1.226 174.269 175.510 -0.025 0.000 1.055 83 N CA -0.382 52.652 53.050 -0.026 0.000 0.961 83 N CB 0.933 39.404 38.487 -0.028 0.000 1.121 83 N HN 0.370 8.737 8.380 -0.023 0.000 0.476 84 I N 3.832 124.387 120.570 -0.025 0.000 2.362 84 I HA 0.577 nan 4.170 nan 0.000 0.289 84 I C -0.763 175.342 176.117 -0.020 0.000 0.994 84 I CA -1.954 59.332 61.300 -0.023 0.000 1.158 84 I CB 0.674 38.659 38.000 -0.026 0.000 1.315 84 I HN 0.523 8.718 8.210 -0.025 0.000 0.451 85 I N 7.518 128.076 120.570 -0.019 0.000 2.365 85 I HA 0.372 nan 4.170 nan 0.000 0.291 85 I C -0.934 175.177 176.117 -0.012 0.000 1.004 85 I CA -1.685 59.606 61.300 -0.015 0.000 1.311 85 I CB -0.058 37.932 38.000 -0.016 0.000 1.401 85 I HN 1.081 9.172 8.210 -0.020 0.107 0.491 86 G N 3.370 112.165 108.800 -0.007 0.000 3.013 86 G HA2 0.663 nan 3.960 nan 0.000 0.278 86 G HA3 0.663 nan 3.960 nan 0.000 0.278 86 G C 0.006 174.906 174.900 -0.000 0.000 1.353 86 G CA -1.161 43.935 45.100 -0.006 0.000 1.043 86 G HN 0.005 8.292 8.290 -0.005 0.000 0.523 87 R N 0.338 120.838 120.500 0.001 0.000 2.148 87 R HA -0.400 nan 4.340 nan 0.000 0.227 87 R C 2.434 178.739 176.300 0.009 0.000 1.103 87 R CA 3.771 59.875 56.100 0.006 0.000 0.983 87 R CB -0.053 30.250 30.300 0.005 0.000 0.874 87 R HN 0.502 8.770 8.270 -0.003 0.000 0.451 88 N N 0.422 119.127 118.700 0.009 0.000 2.417 88 N HA -0.278 nan 4.740 nan 0.000 0.187 88 N C 0.660 176.179 175.510 0.015 0.000 1.027 88 N CA 2.837 55.895 53.050 0.013 0.000 0.891 88 N CB -0.334 38.162 38.487 0.015 0.000 0.956 88 N HN -0.063 8.310 8.380 0.006 0.010 0.442 89 L N -2.109 119.122 121.223 0.013 0.000 2.547 89 L HA 0.151 nan 4.340 nan 0.000 0.218 89 L C 0.935 177.816 176.870 0.020 0.000 1.048 89 L CA 0.944 55.794 54.840 0.016 0.000 0.859 89 L CB 0.926 42.992 42.059 0.011 0.000 1.128 89 L HN -0.259 7.809 8.230 0.010 0.168 0.483 90 L N -0.481 120.752 121.223 0.016 0.000 2.129 90 L HA -0.541 nan 4.340 nan 0.000 0.212 90 L C 1.643 178.528 176.870 0.025 0.000 1.087 90 L CA 4.010 58.862 54.840 0.021 0.000 0.757 90 L CB -0.684 41.384 42.059 0.015 0.000 0.896 90 L HN 0.408 8.644 8.230 0.011 0.000 0.434 91 T N -3.765 110.801 114.554 0.020 0.000 2.821 91 T HA -0.287 nan 4.350 nan 0.000 0.267 91 T C 2.960 177.672 174.700 0.021 0.000 1.046 91 T CA 3.266 65.377 62.100 0.018 0.000 1.139 91 T CB -0.721 68.155 68.868 0.014 0.000 0.871 91 T HN 0.324 8.559 8.240 0.017 0.015 0.454 92 Q N 1.664 121.478 119.800 0.024 0.000 2.224 92 Q HA -0.189 nan 4.340 nan 0.000 0.203 92 Q C 1.412 177.435 176.000 0.038 0.000 0.970 92 Q CA 2.373 58.193 55.803 0.027 0.000 0.865 92 Q CB 0.079 28.834 28.738 0.028 0.000 0.922 92 Q HN -0.217 7.961 8.270 0.024 0.106 0.445 93 I N -9.780 110.822 120.570 0.055 0.000 3.684 93 I HA 0.026 nan 4.170 nan 0.000 0.304 93 I C 0.309 176.458 176.117 0.053 0.000 1.278 93 I CA -0.249 61.101 61.300 0.084 0.000 1.272 93 I CB -0.086 38.013 38.000 0.166 0.000 1.029 93 I HN -0.644 7.494 8.210 0.048 0.100 0.458 94 G N 0.608 109.428 108.800 0.034 0.000 2.182 94 G HA2 -0.335 nan 3.960 nan 0.000 0.248 94 G HA3 -0.335 nan 3.960 nan 0.000 0.248 94 G C -0.452 174.463 174.900 0.026 0.000 1.042 94 G CA 0.015 45.127 45.100 0.020 0.000 0.775 94 G HN -0.396 7.712 8.290 0.032 0.201 0.501 95 A N -0.523 122.318 122.820 0.035 0.000 2.450 95 A HA 0.078 nan 4.320 nan 0.000 0.255 95 A C -0.554 177.045 177.584 0.025 0.000 1.096 95 A CA 0.686 52.744 52.037 0.036 0.000 0.778 95 A CB 0.683 19.706 19.000 0.038 0.000 1.031 95 A HN -0.328 7.843 8.150 0.036 0.000 0.494 96 T N 2.927 117.495 114.554 0.023 0.000 2.888 96 T HA 0.173 nan 4.350 nan 0.000 0.284 96 T C -0.934 173.783 174.700 0.028 0.000 1.017 96 T CA -0.251 61.859 62.100 0.017 0.000 1.022 96 T CB 1.509 70.380 68.868 0.005 0.000 1.013 96 T HN 0.020 8.276 8.240 0.027 0.000 0.465 97 L N 2.636 123.880 121.223 0.036 0.000 2.334 97 L HA 0.319 nan 4.340 nan 0.000 0.275 97 L C -0.931 175.987 176.870 0.080 0.000 1.036 97 L CA -0.501 54.383 54.840 0.073 0.000 0.807 97 L CB 1.802 43.920 42.059 0.098 0.000 1.231 97 L HN 0.205 8.450 8.230 0.025 0.000 0.438 98 N N 2.802 121.591 118.700 0.148 0.000 2.478 98 N HA 0.252 nan 4.740 nan 0.000 0.291 98 N C -1.554 174.095 175.510 0.232 0.000 1.090 98 N CA 0.328 53.429 53.050 0.085 0.000 0.911 98 N CB 2.010 40.528 38.487 0.051 0.000 1.546 98 N HN 0.126 8.604 8.380 0.164 0.000 0.500 99 F N 0.000 119.943 119.950 -0.011 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 99 F HN 0.000 8.070 8.300 -0.383 0.000 0.574