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 2cen_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.880 120.688 119.800 0.012 0.000 2.333 2 Q HA 0.635 4.977 4.340 0.004 0.000 0.265 2 Q C -1.032 174.975 176.000 0.012 0.000 0.989 2 Q CA -0.657 55.150 55.803 0.008 0.000 0.842 2 Q CB 1.034 29.781 28.738 0.015 0.000 1.262 2 Q HN 0.387 nan 8.270 nan 0.000 0.451 3 I N 4.028 124.598 120.570 0.000 0.000 2.339 3 I HA 0.254 4.426 4.170 0.004 0.000 0.290 3 I C 0.546 176.657 176.117 -0.010 0.000 0.994 3 I CA -0.695 60.606 61.300 0.003 0.000 1.191 3 I CB 1.676 39.672 38.000 -0.007 0.000 1.343 3 I HN 0.671 nan 8.210 nan 0.000 0.458 4 T N 3.734 118.293 114.554 0.009 0.000 2.828 4 T HA 0.413 4.766 4.350 0.004 0.000 0.290 4 T C 0.523 175.174 174.700 -0.083 0.000 1.019 4 T CA -0.579 61.493 62.100 -0.047 0.000 1.031 4 T CB 1.304 70.210 68.868 0.063 0.000 1.001 4 T HN 0.477 nan 8.240 nan 0.000 0.531 5 L N -0.098 120.984 121.223 -0.235 0.000 2.910 5 L HA 0.315 4.658 4.340 0.004 0.000 0.252 5 L C 1.188 177.972 176.870 -0.143 0.000 1.195 5 L CA -0.520 54.212 54.840 -0.181 0.000 1.003 5 L CB -0.251 41.681 42.059 -0.212 0.000 1.328 5 L HN 0.779 nan 8.230 nan 0.000 0.540 6 W N 0.642 121.937 121.300 -0.008 0.000 2.374 6 W HA -0.093 4.569 4.660 0.003 0.000 0.288 6 W C 1.019 177.532 176.519 -0.010 0.000 1.218 6 W CA 0.065 57.404 57.345 -0.009 0.000 1.245 6 W CB 0.145 29.602 29.460 -0.006 0.000 1.126 6 W HN 0.201 nan 8.180 nan 0.000 0.545 7 Q N -1.111 118.811 119.800 0.203 0.000 2.496 7 Q HA 0.373 4.716 4.340 0.004 0.000 0.286 7 Q C -0.409 175.626 176.000 0.058 0.000 1.103 7 Q CA -0.978 54.893 55.803 0.114 0.000 0.813 7 Q CB 1.018 29.816 28.738 0.099 0.000 1.444 7 Q HN -0.130 nan 8.270 nan 0.000 0.443 8 R N 2.035 122.556 120.500 0.036 0.000 2.522 8 R HA 0.117 4.459 4.340 0.004 0.000 0.284 8 R C -1.888 174.420 176.300 0.013 0.000 1.032 8 R CA -0.928 55.181 56.100 0.015 0.000 1.049 8 R CB -0.082 30.224 30.300 0.010 0.000 0.956 8 R HN 0.363 nan 8.270 nan 0.000 0.422 9 P HA 0.038 nan 4.420 nan 0.000 0.244 9 P C -0.797 176.503 177.300 -0.001 0.000 1.769 9 P CA 0.275 63.375 63.100 -0.000 0.000 1.102 9 P CB 0.167 31.858 31.700 -0.013 0.000 1.937 10 L N 3.497 124.723 121.223 0.006 0.000 2.307 10 L HA 0.546 4.888 4.340 0.004 0.000 0.282 10 L C 0.844 177.717 176.870 0.005 0.000 1.051 10 L CA -0.856 53.987 54.840 0.004 0.000 0.804 10 L CB 1.710 43.773 42.059 0.006 0.000 1.197 10 L HN 0.135 nan 8.230 nan 0.000 0.431 11 V N -0.787 119.128 119.914 0.003 0.000 3.130 11 V HA 0.619 4.741 4.120 0.004 0.000 0.310 11 V C -0.221 175.877 176.094 0.006 0.000 1.158 11 V CA -0.640 61.664 62.300 0.006 0.000 1.029 11 V CB 1.969 33.794 31.823 0.004 0.000 1.057 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 3.904 118.464 114.554 0.010 0.000 2.845 12 T HA 0.731 5.083 4.350 0.004 0.000 0.288 12 T C -0.035 174.672 174.700 0.011 0.000 0.980 12 T CA 0.043 62.149 62.100 0.009 0.000 1.071 12 T CB 0.719 69.594 68.868 0.010 0.000 0.941 12 T HN 0.988 nan 8.240 nan 0.000 0.487 13 I N -0.622 119.952 120.570 0.006 0.000 3.002 13 I HA 0.818 4.990 4.170 0.004 0.000 0.310 13 I C -0.919 175.199 176.117 0.002 0.000 1.087 13 I CA -1.255 60.049 61.300 0.007 0.000 1.017 13 I CB 2.171 40.173 38.000 0.002 0.000 1.226 13 I HN 0.184 nan 8.210 nan 0.000 0.443 14 K N 4.816 125.218 120.400 0.003 0.000 2.463 14 K HA 0.644 4.966 4.320 0.004 0.000 0.255 14 K C -1.884 174.712 176.600 -0.008 0.000 0.942 14 K CA -0.597 55.688 56.287 -0.003 0.000 0.814 14 K CB 1.843 34.344 32.500 0.001 0.000 1.122 14 K HN 0.870 nan 8.250 nan 0.000 0.425 15 I N 1.079 121.638 120.570 -0.018 0.000 2.722 15 I HA 0.302 4.474 4.170 0.004 0.000 0.292 15 I C 0.484 176.577 176.117 -0.039 0.000 1.267 15 I CA 0.127 61.410 61.300 -0.027 0.000 1.036 15 I CB 1.850 39.830 38.000 -0.034 0.000 1.281 15 I HN 0.774 nan 8.210 nan 0.000 0.423 16 G N 4.561 113.335 108.800 -0.042 0.000 2.258 16 G HA2 -0.142 3.820 3.960 0.004 0.000 0.274 16 G HA3 -0.142 3.820 3.960 0.004 0.000 0.274 16 G C 1.031 175.910 174.900 -0.035 0.000 1.021 16 G CA 0.566 45.636 45.100 -0.049 0.000 0.798 16 G HN 2.175 nan 8.290 nan 0.000 0.507 17 G N -2.082 106.703 108.800 -0.025 0.000 2.160 17 G HA2 -0.193 3.769 3.960 0.004 0.000 0.251 17 G HA3 -0.193 3.769 3.960 0.004 0.000 0.251 17 G C 0.067 174.956 174.900 -0.019 0.000 1.008 17 G CA 1.098 46.187 45.100 -0.019 0.000 0.724 17 G HN 1.248 nan 8.290 nan 0.000 0.514 18 Q N -1.004 118.782 119.800 -0.023 0.000 2.375 18 Q HA 0.710 5.052 4.340 0.004 0.000 0.271 18 Q C -0.253 175.737 176.000 -0.017 0.000 1.074 18 Q CA -0.877 54.913 55.803 -0.021 0.000 0.808 18 Q CB 2.225 30.946 28.738 -0.029 0.000 1.327 18 Q HN 0.264 nan 8.270 nan 0.000 0.441 19 L N 2.410 123.625 121.223 -0.013 0.000 2.272 19 L HA 0.524 4.866 4.340 0.004 0.000 0.289 19 L C -0.410 176.454 176.870 -0.010 0.000 1.032 19 L CA -0.241 54.593 54.840 -0.009 0.000 0.810 19 L CB 0.859 42.915 42.059 -0.006 0.000 1.205 19 L HN 0.438 nan 8.230 nan 0.000 0.422 20 K N 2.284 122.678 120.400 -0.010 0.000 2.480 20 K HA 0.426 4.748 4.320 0.004 0.000 0.258 20 K C -1.168 175.428 176.600 -0.006 0.000 0.990 20 K CA -0.876 55.405 56.287 -0.010 0.000 0.857 20 K CB 2.796 35.287 32.500 -0.016 0.000 1.384 20 K HN 0.418 nan 8.250 nan 0.000 0.446 21 E N 1.001 121.197 120.200 -0.006 0.000 2.175 21 E HA 0.568 4.920 4.350 0.004 0.000 0.278 21 E C -1.545 175.052 176.600 -0.005 0.000 0.969 21 E CA -0.582 55.816 56.400 -0.003 0.000 0.796 21 E CB 1.369 31.067 29.700 -0.002 0.000 1.104 21 E HN 0.625 nan 8.360 nan 0.000 0.395 22 A N 3.868 126.686 122.820 -0.004 0.000 2.527 22 A HA 0.547 4.869 4.320 0.004 0.000 0.293 22 A C -1.752 175.829 177.584 -0.006 0.000 1.117 22 A CA -0.796 51.237 52.037 -0.006 0.000 0.723 22 A CB 1.383 20.378 19.000 -0.007 0.000 1.313 22 A HN 0.568 nan 8.150 nan 0.000 0.411 23 L N 1.211 122.429 121.223 -0.008 0.000 2.282 23 L HA 0.545 4.887 4.340 0.004 0.000 0.288 23 L C -0.813 176.049 176.870 -0.013 0.000 1.033 23 L CA -0.264 54.570 54.840 -0.010 0.000 0.807 23 L CB 0.747 42.799 42.059 -0.011 0.000 1.209 23 L HN 0.579 nan 8.230 nan 0.000 0.423 24 L N 5.127 126.341 121.223 -0.015 0.000 2.385 24 L HA 0.257 4.599 4.340 0.004 0.000 0.281 24 L C -0.379 176.479 176.870 -0.020 0.000 1.106 24 L CA 0.042 54.871 54.840 -0.019 0.000 0.856 24 L CB 0.196 42.241 42.059 -0.023 0.000 1.186 24 L HN 0.594 nan 8.230 nan 0.000 0.453 25 D N 2.125 122.514 120.400 -0.019 0.000 2.446 25 D HA 0.098 4.740 4.640 0.004 0.000 0.251 25 D C 1.217 177.506 176.300 -0.019 0.000 1.137 25 D CA -0.336 53.652 54.000 -0.021 0.000 0.890 25 D CB 1.488 42.276 40.800 -0.020 0.000 1.071 25 D HN 0.581 nan 8.370 nan 0.000 0.528 26 T N -0.284 114.258 114.554 -0.020 0.000 3.051 26 T HA 0.006 4.358 4.350 0.004 0.000 0.269 26 T C 1.567 176.258 174.700 -0.016 0.000 1.127 26 T CA 0.648 62.739 62.100 -0.016 0.000 1.107 26 T CB 0.100 68.961 68.868 -0.013 0.000 0.898 26 T HN 0.294 nan 8.240 nan 0.000 0.517 27 G N 0.387 109.174 108.800 -0.022 0.000 3.141 27 G HA2 0.547 4.510 3.960 0.004 0.000 0.218 27 G HA3 0.547 4.510 3.960 0.004 0.000 0.218 27 G C 0.306 175.190 174.900 -0.025 0.000 1.170 27 G CA -0.029 45.057 45.100 -0.024 0.000 0.769 27 G HN 0.796 nan 8.290 nan 0.000 0.546 28 A N 0.199 123.006 122.820 -0.021 0.000 2.303 28 A HA 0.564 4.886 4.320 0.004 0.000 0.320 28 A C 0.491 178.068 177.584 -0.013 0.000 1.192 28 A CA -0.484 51.540 52.037 -0.021 0.000 0.821 28 A CB 1.086 20.074 19.000 -0.020 0.000 1.188 28 A HN 0.016 nan 8.150 nan 0.000 0.492 29 D N 0.795 121.188 120.400 -0.011 0.000 2.144 29 D HA -0.025 4.617 4.640 0.004 0.000 0.200 29 D C 0.082 176.385 176.300 0.005 0.000 0.978 29 D CA 1.594 55.593 54.000 -0.001 0.000 0.833 29 D CB 0.278 41.080 40.800 0.002 0.000 0.961 29 D HN 0.643 nan 8.370 nan 0.000 0.470 30 D N -0.933 119.470 120.400 0.005 0.000 2.467 30 D HA 0.290 4.933 4.640 0.004 0.000 0.245 30 D C -0.380 175.926 176.300 0.010 0.000 1.038 30 D CA -0.359 53.649 54.000 0.014 0.000 1.038 30 D CB 1.345 42.158 40.800 0.023 0.000 1.278 30 D HN -0.265 nan 8.370 nan 0.000 0.564 31 T N 0.439 115.003 114.554 0.017 0.000 2.771 31 T HA 0.443 4.795 4.350 0.004 0.000 0.281 31 T C -0.574 174.137 174.700 0.018 0.000 0.982 31 T CA -0.533 61.575 62.100 0.013 0.000 0.978 31 T CB 1.134 70.011 68.868 0.015 0.000 0.930 31 T HN 0.127 nan 8.240 nan 0.000 0.447 32 V N 6.225 126.144 119.914 0.009 0.000 2.577 32 V HA 0.657 4.780 4.120 0.004 0.000 0.303 32 V C -1.310 174.783 176.094 -0.001 0.000 1.042 32 V CA -0.786 61.520 62.300 0.010 0.000 0.872 32 V CB 1.224 33.051 31.823 0.007 0.000 0.998 32 V HN 0.776 nan 8.190 nan 0.000 0.423 33 L N 4.920 126.140 121.223 -0.004 0.000 2.330 33 L HA 0.645 4.987 4.340 0.004 0.000 0.271 33 L C 0.348 177.205 176.870 -0.021 0.000 1.013 33 L CA -0.878 53.952 54.840 -0.017 0.000 0.816 33 L CB 2.023 44.065 42.059 -0.029 0.000 1.287 33 L HN 0.608 nan 8.230 nan 0.000 0.435 34 E N 0.422 120.607 120.200 -0.024 0.000 2.425 34 E HA -0.009 4.343 4.350 0.004 0.000 0.258 34 E C -0.496 176.081 176.600 -0.037 0.000 1.151 34 E CA -0.430 55.954 56.400 -0.026 0.000 0.958 34 E CB 0.421 30.107 29.700 -0.023 0.000 0.968 34 E HN 0.332 nan 8.360 nan 0.000 0.451 35 E N 1.573 121.750 120.200 -0.038 0.000 2.765 35 E HA -0.066 4.286 4.350 0.004 0.000 0.256 35 E C -0.553 176.012 176.600 -0.059 0.000 0.935 35 E CA 0.957 57.327 56.400 -0.050 0.000 0.954 35 E CB -0.030 29.644 29.700 -0.044 0.000 0.908 35 E HN 0.441 nan 8.360 nan 0.000 0.500 36 M N 1.039 120.589 119.600 -0.082 0.000 2.833 36 M HA 0.402 4.884 4.480 0.004 0.000 0.270 36 M C -0.990 175.228 176.300 -0.136 0.000 1.209 36 M CA -0.941 54.302 55.300 -0.096 0.000 0.826 36 M CB 1.628 34.169 32.600 -0.098 0.000 1.657 36 M HN 0.190 nan 8.290 nan 0.000 0.492 37 S N 0.935 116.557 115.700 -0.131 0.000 2.508 37 S HA 0.844 5.316 4.470 0.004 0.000 0.284 37 S C -1.104 173.355 174.600 -0.235 0.000 1.192 37 S CA -0.610 57.500 58.200 -0.150 0.000 1.070 37 S CB 0.551 63.704 63.200 -0.078 0.000 1.004 37 S HN 0.620 nan 8.310 nan 0.000 0.493 38 L N 5.080 126.080 121.223 -0.372 0.000 2.409 38 L HA 0.610 4.952 4.340 0.004 0.000 0.262 38 L C -2.100 174.651 176.870 -0.200 0.000 0.992 38 L CA -2.052 52.513 54.840 -0.458 0.000 0.817 38 L CB 2.569 44.014 42.059 -1.023 0.000 1.350 38 L HN 0.568 nan 8.230 nan 0.000 0.411 39 P HA 0.448 nan 4.420 nan 0.000 0.276 39 P C -0.056 177.369 177.300 0.208 0.000 1.252 39 P CA 0.206 63.354 63.100 0.080 0.000 0.802 39 P CB 1.512 33.237 31.700 0.042 0.000 1.035 40 G N 0.905 109.831 108.800 0.210 0.000 2.698 40 G HA2 -0.087 3.875 3.960 0.004 0.000 0.225 40 G HA3 -0.087 3.875 3.960 0.004 0.000 0.225 40 G C -0.472 174.592 174.900 0.275 0.000 1.345 40 G CA -0.604 44.626 45.100 0.217 0.000 0.871 40 G HN 0.935 nan 8.290 nan 0.000 0.540 41 R N 0.075 120.669 120.500 0.157 0.000 2.560 41 R HA 0.632 4.974 4.340 0.004 0.000 0.270 41 R C 0.237 176.547 176.300 0.015 0.000 1.074 41 R CA 0.106 56.231 56.100 0.042 0.000 1.140 41 R CB 0.531 30.803 30.300 -0.046 0.000 1.073 41 R HN 1.439 nan 8.270 nan 0.000 0.527 42 W N 0.021 121.159 121.300 -0.269 0.000 3.083 42 W HA 0.651 5.312 4.660 0.003 0.000 0.333 42 W C -1.465 174.894 176.519 -0.265 0.000 1.217 42 W CA -1.157 55.898 57.345 -0.482 0.000 1.170 42 W CB 1.031 29.858 29.460 -1.055 0.000 1.437 42 W HN 0.586 nan 8.180 nan 0.000 0.557 43 K N 2.043 122.471 120.400 0.047 0.000 2.426 43 K HA 0.635 4.957 4.320 0.004 0.000 0.251 43 K C -2.933 173.803 176.600 0.227 0.000 0.941 43 K CA -1.868 54.410 56.287 -0.016 0.000 0.808 43 K CB 2.324 34.798 32.500 -0.043 0.000 1.265 43 K HN 0.039 nan 8.250 nan 0.000 0.432 44 P HA 0.294 nan 4.420 nan 0.000 0.275 44 P C -1.577 175.798 177.300 0.125 0.000 1.228 44 P CA -0.423 62.818 63.100 0.234 0.000 0.786 44 P CB 0.886 32.704 31.700 0.197 0.000 0.927 45 K N 1.870 122.339 120.400 0.115 0.000 2.551 45 K HA 0.551 4.873 4.320 0.004 0.000 0.269 45 K C -1.439 175.223 176.600 0.103 0.000 0.949 45 K CA -0.680 55.662 56.287 0.093 0.000 0.849 45 K CB 1.294 33.847 32.500 0.088 0.000 1.411 45 K HN 0.303 nan 8.250 nan 0.000 0.432 46 M N 5.233 124.905 119.600 0.120 0.000 2.227 46 M HA 0.421 4.904 4.480 0.004 0.000 0.335 46 M C -0.368 176.100 176.300 0.281 0.000 1.053 46 M CA -0.713 54.700 55.300 0.188 0.000 0.973 46 M CB 0.841 33.526 32.600 0.141 0.000 1.623 46 M HN 0.575 nan 8.290 nan 0.000 0.434 47 I N -0.167 120.553 120.570 0.249 0.000 2.569 47 I HA 0.981 5.154 4.170 0.004 0.000 0.296 47 I C -0.018 176.016 176.117 -0.138 0.000 1.028 47 I CA -0.826 60.542 61.300 0.113 0.000 1.082 47 I CB 2.248 40.265 38.000 0.029 0.000 1.264 47 I HN 0.633 nan 8.210 nan 0.000 0.429 48 G N 2.529 110.970 108.800 -0.598 0.000 2.452 48 G HA2 0.754 4.716 3.960 0.004 0.000 0.324 48 G HA3 0.754 4.716 3.960 0.004 0.000 0.324 48 G C -0.645 173.917 174.900 -0.563 0.000 1.214 48 G CA -0.621 43.742 45.100 -1.229 0.000 0.947 48 G HN 1.079 nan 8.290 nan 0.000 0.478 49 G N -0.229 108.321 108.800 -0.417 0.000 3.021 49 G HA2 0.508 4.471 3.960 0.004 0.000 0.290 49 G HA3 0.508 4.471 3.960 0.004 0.000 0.290 49 G C -1.090 173.707 174.900 -0.172 0.000 1.291 49 G CA -0.870 44.096 45.100 -0.223 0.000 0.834 49 G HN 0.580 nan 8.290 nan 0.000 0.564 50 I N 1.167 121.675 120.570 -0.104 0.000 2.588 50 I HA 0.415 4.588 4.170 0.004 0.000 0.283 50 I C 1.445 177.527 176.117 -0.058 0.000 1.119 50 I CA 1.857 63.115 61.300 -0.068 0.000 1.419 50 I CB 0.956 38.928 38.000 -0.046 0.000 1.394 50 I HN 1.201 nan 8.210 nan 0.000 0.562 51 G N 3.086 111.864 108.800 -0.037 0.000 2.254 51 G HA2 0.128 4.090 3.960 0.004 0.000 0.225 51 G HA3 0.128 4.090 3.960 0.004 0.000 0.225 51 G C 0.578 175.479 174.900 0.002 0.000 1.003 51 G CA -0.219 44.871 45.100 -0.015 0.000 0.622 51 G HN 1.661 nan 8.290 nan 0.000 0.507 52 G N -1.189 107.591 108.800 -0.034 0.000 2.306 52 G HA2 0.421 4.384 3.960 0.004 0.000 0.262 52 G HA3 0.421 4.384 3.960 0.004 0.000 0.262 52 G C -0.610 174.250 174.900 -0.067 0.000 1.263 52 G CA -0.132 44.992 45.100 0.039 0.000 1.088 52 G HN 1.083 nan 8.290 nan 0.000 0.489 53 F N 0.781 120.735 119.950 0.005 0.000 2.483 53 F HA 0.834 5.361 4.527 0.000 0.000 0.329 53 F C 1.063 176.867 175.800 0.007 0.000 1.064 53 F CA -0.431 57.574 58.000 0.007 0.000 0.986 53 F CB 1.727 40.732 39.000 0.009 0.000 1.218 53 F HN 0.642 nan 8.300 nan 0.000 0.484 54 I N -0.903 119.779 120.570 0.186 0.000 2.865 54 I HA 0.558 4.730 4.170 0.004 0.000 0.302 54 I C -1.193 174.993 176.117 0.115 0.000 1.140 54 I CA -1.167 60.200 61.300 0.111 0.000 1.021 54 I CB 2.295 40.325 38.000 0.051 0.000 1.233 54 I HN 0.462 nan 8.210 nan 0.000 0.427 55 K N 4.091 124.540 120.400 0.081 0.000 2.183 55 K HA 0.701 5.024 4.320 0.004 0.000 0.274 55 K C -0.879 175.750 176.600 0.049 0.000 1.009 55 K CA -0.564 55.767 56.287 0.073 0.000 0.888 55 K CB 1.610 34.148 32.500 0.062 0.000 1.078 55 K HN 0.694 nan 8.250 nan 0.000 0.459 56 V N 0.577 120.524 119.914 0.054 0.000 3.141 56 V HA 0.628 4.750 4.120 0.004 0.000 0.312 56 V C -0.967 175.143 176.094 0.027 0.000 1.157 56 V CA -1.287 61.029 62.300 0.028 0.000 1.041 56 V CB 1.773 33.621 31.823 0.042 0.000 1.071 56 V HN 0.778 nan 8.190 nan 0.000 0.441 57 R N 1.291 121.774 120.500 -0.029 0.000 2.346 57 R HA 0.500 4.843 4.340 0.004 0.000 0.311 57 R C -0.674 175.649 176.300 0.039 0.000 0.983 57 R CA -0.455 55.596 56.100 -0.082 0.000 0.880 57 R CB 1.730 31.725 30.300 -0.508 0.000 1.100 57 R HN 0.884 nan 8.270 nan 0.000 0.453 58 Q N 3.295 123.133 119.800 0.064 0.000 2.314 58 Q HA 0.227 4.569 4.340 0.004 0.000 0.259 58 Q C -1.528 174.469 176.000 -0.006 0.000 0.951 58 Q CA -0.503 55.348 55.803 0.081 0.000 0.909 58 Q CB 0.824 29.613 28.738 0.084 0.000 1.236 58 Q HN 0.517 nan 8.270 nan 0.000 0.444 59 Y N 2.368 122.740 120.300 0.120 0.000 2.335 59 Y HA 0.331 4.883 4.550 0.003 0.000 0.338 59 Y C -0.177 175.769 175.900 0.078 0.000 0.977 59 Y CA -0.778 57.394 58.100 0.119 0.000 1.114 59 Y CB 1.528 40.039 38.460 0.086 0.000 1.182 59 Y HN 0.582 nan 8.280 nan 0.000 0.463 60 D N 2.033 122.549 120.400 0.194 0.000 2.326 60 D HA 0.201 4.843 4.640 0.004 0.000 0.251 60 D C -0.440 175.929 176.300 0.114 0.000 1.023 60 D CA -0.459 53.616 54.000 0.125 0.000 0.966 60 D CB 1.196 42.044 40.800 0.079 0.000 1.156 60 D HN 0.575 nan 8.370 nan 0.000 0.494 61 Q N -0.159 119.689 119.800 0.080 0.000 2.452 61 Q HA -0.167 4.175 4.340 0.004 0.000 0.318 61 Q C -0.617 175.422 176.000 0.065 0.000 1.386 61 Q CA 0.392 56.233 55.803 0.063 0.000 0.872 61 Q CB -0.888 27.884 28.738 0.055 0.000 1.151 61 Q HN 0.330 nan 8.270 nan 0.000 0.417 62 I N 1.028 121.635 120.570 0.063 0.000 2.359 62 I HA 0.311 4.483 4.170 0.004 0.000 0.294 62 I C 0.506 176.639 176.117 0.027 0.000 0.987 62 I CA -0.725 60.601 61.300 0.044 0.000 1.225 62 I CB 1.345 39.369 38.000 0.039 0.000 1.366 62 I HN 0.313 nan 8.210 nan 0.000 0.466 63 L N 7.439 128.672 121.223 0.016 0.000 2.349 63 L HA 0.513 4.856 4.340 0.004 0.000 0.275 63 L C -0.725 176.149 176.870 0.007 0.000 1.115 63 L CA -0.014 54.834 54.840 0.013 0.000 0.820 63 L CB 0.613 42.679 42.059 0.011 0.000 1.135 63 L HN 0.460 nan 8.230 nan 0.000 0.445 64 I N 4.067 124.644 120.570 0.012 0.000 2.894 64 I HA 0.360 4.532 4.170 0.004 0.000 0.302 64 I C -1.065 175.064 176.117 0.020 0.000 1.188 64 I CA -0.686 60.620 61.300 0.010 0.000 1.014 64 I CB 2.461 40.466 38.000 0.009 0.000 1.242 64 I HN 0.571 nan 8.210 nan 0.000 0.430 65 E N 5.221 125.434 120.200 0.020 0.000 2.224 65 E HA 0.605 4.957 4.350 0.004 0.000 0.265 65 E C -1.649 174.976 176.600 0.041 0.000 0.878 65 E CA -0.551 55.870 56.400 0.034 0.000 0.759 65 E CB 1.915 31.629 29.700 0.024 0.000 1.164 65 E HN 0.442 nan 8.360 nan 0.000 0.414 66 I N 4.213 124.824 120.570 0.068 0.000 2.410 66 I HA 0.206 4.378 4.170 0.004 0.000 0.286 66 I C -0.150 176.033 176.117 0.111 0.000 1.009 66 I CA -0.835 60.500 61.300 0.059 0.000 1.111 66 I CB 1.405 39.421 38.000 0.026 0.000 1.262 66 I HN 0.748 nan 8.210 nan 0.000 0.443 67 C N 5.235 124.590 119.300 0.091 0.000 4.235 67 C HA -0.161 4.301 4.460 0.004 0.000 0.301 67 C C 1.647 176.768 174.990 0.219 0.000 1.409 67 C CA 0.671 59.767 59.018 0.130 0.000 2.024 67 C CB -2.552 25.253 27.740 0.109 0.000 1.286 67 C HN 1.320 nan 8.230 nan 0.000 0.746 68 G N -1.336 107.535 108.800 0.118 0.000 2.234 68 G HA2 -0.262 3.700 3.960 0.004 0.000 0.260 68 G HA3 -0.262 3.700 3.960 0.004 0.000 0.260 68 G C -0.288 174.590 174.900 -0.036 0.000 0.987 68 G CA 0.700 45.816 45.100 0.028 0.000 0.625 68 G HN 0.881 nan 8.290 nan 0.000 0.532 69 H N 1.374 120.445 119.070 0.001 0.000 2.652 69 H HA 0.563 5.122 4.556 0.004 0.000 0.298 69 H C 0.593 175.922 175.328 0.002 0.000 1.076 69 H CA -0.080 55.969 56.048 0.002 0.000 1.360 69 H CB 0.830 30.593 29.762 0.002 0.000 1.421 69 H HN 0.289 nan 8.280 nan 0.000 0.464 70 K N 2.048 122.491 120.400 0.072 0.000 2.185 70 K HA 0.715 5.037 4.320 0.004 0.000 0.271 70 K C -0.372 176.261 176.600 0.055 0.000 1.013 70 K CA -0.530 55.785 56.287 0.048 0.000 0.943 70 K CB 1.268 33.779 32.500 0.018 0.000 0.998 70 K HN 0.684 nan 8.250 nan 0.000 0.468 71 A N 2.407 125.252 122.820 0.041 0.000 2.599 71 A HA 0.713 5.035 4.320 0.004 0.000 0.290 71 A C -1.474 176.127 177.584 0.028 0.000 1.101 71 A CA -0.811 51.248 52.037 0.036 0.000 0.674 71 A CB 1.079 20.101 19.000 0.038 0.000 1.277 71 A HN 0.617 nan 8.150 nan 0.000 0.419 72 I N -0.118 120.468 120.570 0.027 0.000 2.686 72 I HA 0.751 4.923 4.170 0.004 0.000 0.295 72 I C 0.403 176.539 176.117 0.030 0.000 1.114 72 I CA -0.346 60.971 61.300 0.028 0.000 1.038 72 I CB 2.547 40.563 38.000 0.027 0.000 1.238 72 I HN 1.198 nan 8.210 nan 0.000 0.420 73 G N 2.406 111.227 108.800 0.036 0.000 2.320 73 G HA2 0.304 4.266 3.960 0.004 0.000 0.296 73 G HA3 0.304 4.266 3.960 0.004 0.000 0.296 73 G C -1.418 173.515 174.900 0.054 0.000 1.306 73 G CA -0.600 44.524 45.100 0.040 0.000 0.836 73 G HN 0.386 nan 8.290 nan 0.000 0.517 74 T N 0.253 114.842 114.554 0.058 0.000 2.884 74 T HA 0.516 4.868 4.350 0.004 0.000 0.298 74 T C -0.124 174.623 174.700 0.079 0.000 0.998 74 T CA 0.041 62.189 62.100 0.079 0.000 1.124 74 T CB 1.236 70.147 68.868 0.071 0.000 0.931 74 T HN 0.624 nan 8.240 nan 0.000 0.531 75 V N 5.091 125.072 119.914 0.112 0.000 2.531 75 V HA 0.444 4.567 4.120 0.004 0.000 0.301 75 V C -0.226 175.957 176.094 0.147 0.000 1.034 75 V CA -0.899 61.457 62.300 0.093 0.000 0.865 75 V CB 1.676 33.529 31.823 0.050 0.000 0.995 75 V HN 0.709 nan 8.190 nan 0.000 0.424 76 L N 4.759 126.044 121.223 0.103 0.000 2.325 76 L HA 0.734 5.076 4.340 0.004 0.000 0.279 76 L C -0.671 176.249 176.870 0.084 0.000 1.054 76 L CA -0.837 54.071 54.840 0.113 0.000 0.804 76 L CB 1.853 43.956 42.059 0.073 0.000 1.200 76 L HN 0.330 nan 8.230 nan 0.000 0.436 77 V N 1.529 121.500 119.914 0.095 0.000 2.531 77 V HA 0.928 5.051 4.120 0.004 0.000 0.301 77 V C 0.272 176.366 176.094 0.000 0.000 1.034 77 V CA -0.231 62.088 62.300 0.033 0.000 0.865 77 V CB 1.392 33.231 31.823 0.027 0.000 0.995 77 V HN 1.021 nan 8.190 nan 0.000 0.424 78 G N 4.769 113.562 108.800 -0.012 0.000 2.427 78 G HA2 0.456 4.418 3.960 0.004 0.000 0.306 78 G HA3 0.456 4.418 3.960 0.004 0.000 0.306 78 G C -3.057 171.835 174.900 -0.014 0.000 1.280 78 G CA -0.482 44.608 45.100 -0.017 0.000 0.837 78 G HN 0.396 nan 8.290 nan 0.000 0.482 79 P HA 0.167 nan 4.420 nan 0.000 0.232 79 P C 0.182 177.479 177.300 -0.005 0.000 1.738 79 P CA 0.414 63.510 63.100 -0.007 0.000 0.948 79 P CB -0.255 31.445 31.700 -0.001 0.000 1.943 80 T N 1.801 116.350 114.554 -0.009 0.000 2.889 80 T HA 0.274 4.626 4.350 0.004 0.000 0.291 80 T C -0.989 173.704 174.700 -0.012 0.000 0.995 80 T CA -2.005 60.089 62.100 -0.011 0.000 1.092 80 T CB 0.787 69.648 68.868 -0.012 0.000 0.954 80 T HN 0.057 nan 8.240 nan 0.000 0.506 81 P HA 0.081 nan 4.420 nan 0.000 0.223 81 P C 0.277 177.570 177.300 -0.011 0.000 1.151 81 P CA 0.471 63.565 63.100 -0.011 0.000 0.787 81 P CB 0.288 31.981 31.700 -0.011 0.000 0.788 82 V N -0.236 119.670 119.914 -0.012 0.000 3.087 82 V HA 0.340 4.463 4.120 0.004 0.000 0.306 82 V C -1.343 174.744 176.094 -0.013 0.000 1.187 82 V CA -1.117 61.176 62.300 -0.012 0.000 0.999 82 V CB 2.299 34.115 31.823 -0.011 0.000 1.049 82 V HN -0.173 nan 8.190 nan 0.000 0.431 83 N N 4.181 122.874 118.700 -0.012 0.000 2.475 83 N HA 0.443 5.185 4.740 0.004 0.000 0.267 83 N C -0.767 174.736 175.510 -0.011 0.000 1.169 83 N CA 0.327 53.370 53.050 -0.013 0.000 0.947 83 N CB 0.883 39.363 38.487 -0.013 0.000 1.061 83 N HN 0.553 nan 8.380 nan 0.000 0.466 84 I N 3.069 123.633 120.570 -0.011 0.000 2.436 84 I HA 0.289 4.461 4.170 0.004 0.000 0.289 84 I C -0.296 175.816 176.117 -0.008 0.000 1.010 84 I CA -0.750 60.544 61.300 -0.011 0.000 1.098 84 I CB 1.741 39.733 38.000 -0.014 0.000 1.266 84 I HN 0.152 nan 8.210 nan 0.000 0.434 85 I N 5.536 126.101 120.570 -0.009 0.000 2.297 85 I HA 0.343 4.515 4.170 0.004 0.000 0.291 85 I C 0.878 176.990 176.117 -0.008 0.000 1.033 85 I CA 0.038 61.334 61.300 -0.007 0.000 1.253 85 I CB 0.561 38.555 38.000 -0.009 0.000 1.396 85 I HN 0.615 nan 8.210 nan 0.000 0.476 86 G N 5.737 114.534 108.800 -0.004 0.000 2.535 86 G HA2 0.349 4.312 3.960 0.004 0.000 0.303 86 G HA3 0.349 4.312 3.960 0.004 0.000 0.303 86 G C 0.925 175.823 174.900 -0.003 0.000 1.237 86 G CA -0.519 44.578 45.100 -0.004 0.000 0.986 86 G HN 0.576 nan 8.290 nan 0.000 0.494 87 R N 0.149 120.647 120.500 -0.003 0.000 2.127 87 R HA -0.145 4.198 4.340 0.004 0.000 0.238 87 R C 2.365 178.666 176.300 0.003 0.000 1.134 87 R CA 1.456 57.555 56.100 -0.002 0.000 0.975 87 R CB -0.184 30.116 30.300 -0.001 0.000 0.865 87 R HN 0.715 nan 8.270 nan 0.000 0.447 88 N N 1.145 119.850 118.700 0.008 0.000 2.272 88 N HA -0.191 4.551 4.740 0.004 0.000 0.185 88 N C 1.466 176.983 175.510 0.012 0.000 1.014 88 N CA 1.422 54.480 53.050 0.013 0.000 0.870 88 N CB -0.154 38.344 38.487 0.019 0.000 0.975 88 N HN 0.316 nan 8.380 nan 0.000 0.433 89 L N -0.348 120.881 121.223 0.009 0.000 2.537 89 L HA 0.241 4.584 4.340 0.004 0.000 0.224 89 L C 2.340 179.209 176.870 -0.001 0.000 1.065 89 L CA -0.043 54.802 54.840 0.008 0.000 0.860 89 L CB -0.043 42.022 42.059 0.010 0.000 1.086 89 L HN -0.027 nan 8.230 nan 0.000 0.482 90 L N 0.237 121.456 121.223 -0.007 0.000 2.131 90 L HA -0.184 4.159 4.340 0.004 0.000 0.210 90 L C 2.800 179.659 176.870 -0.018 0.000 1.092 90 L CA 1.934 56.762 54.840 -0.019 0.000 0.759 90 L CB -0.927 41.120 42.059 -0.019 0.000 0.903 90 L HN 0.449 nan 8.230 nan 0.000 0.435 91 T N -3.620 110.929 114.554 -0.007 0.000 2.788 91 T HA -0.195 4.158 4.350 0.004 0.000 0.268 91 T C 1.829 176.529 174.700 0.000 0.000 1.044 91 T CA 0.747 62.844 62.100 -0.004 0.000 1.139 91 T CB -0.229 68.640 68.868 0.002 0.000 0.867 91 T HN 0.242 nan 8.240 nan 0.000 0.454 92 Q N 1.479 121.282 119.800 0.006 0.000 2.226 92 Q HA 0.070 4.412 4.340 0.004 0.000 0.204 92 Q C 2.429 178.444 176.000 0.025 0.000 0.975 92 Q CA 1.188 57.001 55.803 0.017 0.000 0.866 92 Q CB -0.525 28.227 28.738 0.023 0.000 0.915 92 Q HN 0.899 nan 8.270 nan 0.000 0.440 93 I N -3.809 116.763 120.570 0.003 0.000 3.812 93 I HA 0.350 4.523 4.170 0.004 0.000 0.320 93 I C 0.754 176.839 176.117 -0.053 0.000 1.276 93 I CA 0.520 61.811 61.300 -0.016 0.000 1.164 93 I CB -0.284 37.654 38.000 -0.104 0.000 1.009 93 I HN 0.116 nan 8.210 nan 0.000 0.431 94 G N 1.681 110.466 108.800 -0.024 0.000 2.198 94 G HA2 -0.310 3.653 3.960 0.004 0.000 0.257 94 G HA3 -0.310 3.653 3.960 0.004 0.000 0.257 94 G C 0.190 175.064 174.900 -0.044 0.000 1.042 94 G CA 0.135 45.221 45.100 -0.022 0.000 0.791 94 G HN 0.614 nan 8.290 nan 0.000 0.502 95 C N 1.835 121.102 119.300 -0.055 0.000 2.585 95 C HA 0.811 5.273 4.460 0.004 0.000 0.406 95 C C 1.154 176.126 174.990 -0.031 0.000 1.312 95 C CA 0.754 59.739 59.018 -0.055 0.000 1.924 95 C CB -0.379 27.325 27.740 -0.060 0.000 2.578 95 C HN 1.130 nan 8.230 nan 0.000 0.580 96 T N 4.552 119.090 114.554 -0.026 0.000 2.896 96 T HA 0.597 4.949 4.350 0.004 0.000 0.297 96 T C -0.885 173.814 174.700 -0.002 0.000 1.108 96 T CA -0.811 61.280 62.100 -0.014 0.000 1.004 96 T CB 0.989 69.846 68.868 -0.018 0.000 1.159 96 T HN 0.601 nan 8.240 nan 0.000 0.499 97 L N 1.985 123.219 121.223 0.018 0.000 2.289 97 L HA 0.579 4.921 4.340 0.004 0.000 0.285 97 L C -0.495 176.414 176.870 0.065 0.000 1.049 97 L CA -0.757 54.119 54.840 0.060 0.000 0.804 97 L CB 1.042 43.164 42.059 0.103 0.000 1.195 97 L HN 0.742 nan 8.230 nan 0.000 0.428 98 N N 3.391 122.147 118.700 0.093 0.000 2.260 98 N HA 0.757 5.499 4.740 0.004 0.000 0.293 98 N C -1.176 174.430 175.510 0.159 0.000 1.058 98 N CA -0.490 52.579 53.050 0.032 0.000 0.824 98 N CB 2.113 40.593 38.487 -0.012 0.000 1.551 98 N HN 0.427 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.530 4.527 0.004 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574