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 2a4f_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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.115 63.100 0.024 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.951 120.763 119.800 0.020 0.000 2.333 2 Q HA 0.646 4.989 4.340 0.004 0.000 0.265 2 Q C -1.070 174.947 176.000 0.027 0.000 0.989 2 Q CA -0.640 55.175 55.803 0.020 0.000 0.842 2 Q CB 1.047 29.802 28.738 0.027 0.000 1.262 2 Q HN 0.393 nan 8.270 nan 0.000 0.451 3 I N 3.937 124.519 120.570 0.019 0.000 2.355 3 I HA 0.264 4.436 4.170 0.004 0.000 0.288 3 I C 0.550 176.681 176.117 0.023 0.000 0.999 3 I CA -0.670 60.646 61.300 0.026 0.000 1.163 3 I CB 1.750 39.758 38.000 0.013 0.000 1.316 3 I HN 0.664 nan 8.210 nan 0.000 0.454 4 T N 3.565 118.150 114.554 0.053 0.000 2.788 4 T HA 0.424 4.776 4.350 0.004 0.000 0.287 4 T C 0.536 175.228 174.700 -0.014 0.000 1.007 4 T CA -0.551 61.565 62.100 0.025 0.000 1.005 4 T CB 1.152 70.115 68.868 0.158 0.000 1.012 4 T HN 0.477 nan 8.240 nan 0.000 0.530 5 L N -0.467 120.667 121.223 -0.147 0.000 2.910 5 L HA 0.323 4.665 4.340 0.004 0.000 0.252 5 L C 1.181 177.986 176.870 -0.108 0.000 1.195 5 L CA -0.535 54.226 54.840 -0.131 0.000 1.003 5 L CB -0.274 41.677 42.059 -0.179 0.000 1.328 5 L HN 0.755 nan 8.230 nan 0.000 0.540 6 W N 0.726 122.019 121.300 -0.011 0.000 2.374 6 W HA -0.089 4.573 4.660 0.003 0.000 0.288 6 W C 0.997 177.509 176.519 -0.011 0.000 1.218 6 W CA 0.230 57.568 57.345 -0.011 0.000 1.245 6 W CB 0.065 29.521 29.460 -0.008 0.000 1.126 6 W HN 0.195 nan 8.180 nan 0.000 0.545 7 Q N -1.098 118.825 119.800 0.205 0.000 2.458 7 Q HA 0.378 4.721 4.340 0.004 0.000 0.282 7 Q C -0.351 175.686 176.000 0.060 0.000 1.106 7 Q CA -0.981 54.890 55.803 0.114 0.000 0.814 7 Q CB 1.112 29.909 28.738 0.098 0.000 1.425 7 Q HN -0.130 nan 8.270 nan 0.000 0.437 8 R N 2.025 122.547 120.500 0.037 0.000 2.585 8 R HA 0.099 4.441 4.340 0.004 0.000 0.275 8 R C -1.887 174.423 176.300 0.017 0.000 1.018 8 R CA -0.894 55.216 56.100 0.017 0.000 1.072 8 R CB -0.070 30.236 30.300 0.010 0.000 0.953 8 R HN 0.373 nan 8.270 nan 0.000 0.419 9 P HA 0.069 nan 4.420 nan 0.000 0.244 9 P C -0.791 176.511 177.300 0.004 0.000 1.769 9 P CA 0.209 63.313 63.100 0.007 0.000 1.102 9 P CB 0.159 31.856 31.700 -0.004 0.000 1.937 10 L N 3.419 124.647 121.223 0.009 0.000 2.307 10 L HA 0.564 4.906 4.340 0.004 0.000 0.282 10 L C 0.817 177.692 176.870 0.008 0.000 1.051 10 L CA -0.901 53.943 54.840 0.007 0.000 0.804 10 L CB 1.699 43.763 42.059 0.008 0.000 1.197 10 L HN 0.126 nan 8.230 nan 0.000 0.431 11 V N -0.879 119.039 119.914 0.006 0.000 3.130 11 V HA 0.618 4.740 4.120 0.004 0.000 0.310 11 V C -0.172 175.927 176.094 0.008 0.000 1.158 11 V CA -0.630 61.675 62.300 0.009 0.000 1.029 11 V CB 1.909 33.737 31.823 0.008 0.000 1.057 11 V HN 0.648 nan 8.190 nan 0.000 0.436 12 T N 4.096 118.657 114.554 0.011 0.000 2.889 12 T HA 0.726 5.078 4.350 0.004 0.000 0.291 12 T C -0.033 174.673 174.700 0.011 0.000 0.995 12 T CA 0.061 62.166 62.100 0.009 0.000 1.092 12 T CB 0.764 69.638 68.868 0.010 0.000 0.954 12 T HN 1.009 nan 8.240 nan 0.000 0.506 13 I N -0.672 119.902 120.570 0.007 0.000 2.785 13 I HA 0.735 4.907 4.170 0.004 0.000 0.302 13 I C -0.782 175.337 176.117 0.003 0.000 1.069 13 I CA -1.246 60.059 61.300 0.008 0.000 1.045 13 I CB 2.316 40.318 38.000 0.004 0.000 1.236 13 I HN 0.368 nan 8.210 nan 0.000 0.429 14 K N 5.691 126.093 120.400 0.004 0.000 2.394 14 K HA 0.692 5.014 4.320 0.004 0.000 0.260 14 K C -1.808 174.788 176.600 -0.006 0.000 0.967 14 K CA -0.669 55.617 56.287 -0.002 0.000 0.855 14 K CB 1.953 34.454 32.500 0.001 0.000 1.101 14 K HN 0.834 nan 8.250 nan 0.000 0.433 15 I N 2.561 123.121 120.570 -0.016 0.000 2.644 15 I HA 0.329 4.501 4.170 0.004 0.000 0.291 15 I C 0.189 176.285 176.117 -0.036 0.000 1.180 15 I CA 0.034 61.319 61.300 -0.024 0.000 1.040 15 I CB 1.761 39.742 38.000 -0.030 0.000 1.255 15 I HN 0.868 nan 8.210 nan 0.000 0.422 16 G N 4.734 113.511 108.800 -0.037 0.000 2.305 16 G HA2 -0.128 3.834 3.960 0.004 0.000 0.287 16 G HA3 -0.128 3.834 3.960 0.004 0.000 0.287 16 G C 1.030 175.911 174.900 -0.032 0.000 1.036 16 G CA 0.500 45.574 45.100 -0.044 0.000 0.887 16 G HN 2.130 nan 8.290 nan 0.000 0.505 17 G N -2.030 106.756 108.800 -0.022 0.000 2.175 17 G HA2 -0.262 3.700 3.960 0.004 0.000 0.265 17 G HA3 -0.262 3.700 3.960 0.004 0.000 0.265 17 G C 0.242 175.131 174.900 -0.017 0.000 0.979 17 G CA 1.315 46.405 45.100 -0.017 0.000 0.663 17 G HN 1.198 nan 8.290 nan 0.000 0.533 18 Q N -0.867 118.920 119.800 -0.021 0.000 2.345 18 Q HA 0.744 5.086 4.340 0.004 0.000 0.268 18 Q C -0.082 175.908 176.000 -0.016 0.000 1.054 18 Q CA -0.824 54.967 55.803 -0.020 0.000 0.835 18 Q CB 2.000 30.721 28.738 -0.028 0.000 1.339 18 Q HN 0.296 nan 8.270 nan 0.000 0.447 19 L N 1.996 123.211 121.223 -0.013 0.000 2.307 19 L HA 0.582 4.924 4.340 0.004 0.000 0.284 19 L C -0.408 176.456 176.870 -0.010 0.000 1.023 19 L CA -0.429 54.406 54.840 -0.009 0.000 0.810 19 L CB 1.100 43.156 42.059 -0.005 0.000 1.231 19 L HN 0.460 nan 8.230 nan 0.000 0.423 20 K N 2.138 122.533 120.400 -0.008 0.000 2.536 20 K HA 0.438 4.760 4.320 0.004 0.000 0.269 20 K C -1.316 175.281 176.600 -0.005 0.000 0.965 20 K CA -0.935 55.347 56.287 -0.009 0.000 0.860 20 K CB 2.719 35.211 32.500 -0.014 0.000 1.423 20 K HN 0.437 nan 8.250 nan 0.000 0.438 21 E N 0.831 121.028 120.200 -0.005 0.000 2.216 21 E HA 0.541 4.894 4.350 0.004 0.000 0.279 21 E C -1.161 175.437 176.600 -0.003 0.000 0.997 21 E CA -0.546 55.853 56.400 -0.002 0.000 0.817 21 E CB 1.824 31.524 29.700 -0.001 0.000 1.096 21 E HN 0.580 nan 8.360 nan 0.000 0.393 22 A N 2.889 125.708 122.820 -0.002 0.000 2.498 22 A HA 0.503 4.825 4.320 0.004 0.000 0.298 22 A C -1.533 176.049 177.584 -0.003 0.000 1.075 22 A CA -0.735 51.300 52.037 -0.004 0.000 0.714 22 A CB 1.234 20.232 19.000 -0.004 0.000 1.299 22 A HN 0.472 nan 8.150 nan 0.000 0.407 23 L N 1.672 122.891 121.223 -0.006 0.000 2.265 23 L HA 0.512 4.854 4.340 0.004 0.000 0.288 23 L C -0.691 176.173 176.870 -0.009 0.000 1.058 23 L CA -0.196 54.640 54.840 -0.007 0.000 0.809 23 L CB 0.523 42.577 42.059 -0.009 0.000 1.179 23 L HN 0.568 nan 8.230 nan 0.000 0.429 24 L N 5.200 126.417 121.223 -0.010 0.000 2.407 24 L HA 0.241 4.583 4.340 0.004 0.000 0.282 24 L C -0.341 176.519 176.870 -0.016 0.000 1.110 24 L CA -0.007 54.824 54.840 -0.014 0.000 0.863 24 L CB 0.094 42.144 42.059 -0.017 0.000 1.207 24 L HN 0.594 nan 8.230 nan 0.000 0.454 25 D N 2.067 122.458 120.400 -0.016 0.000 2.461 25 D HA 0.102 4.744 4.640 0.004 0.000 0.240 25 D C 1.261 177.550 176.300 -0.018 0.000 1.094 25 D CA -0.395 53.593 54.000 -0.019 0.000 0.868 25 D CB 1.454 42.243 40.800 -0.018 0.000 1.062 25 D HN 0.566 nan 8.370 nan 0.000 0.530 26 T N -0.152 114.390 114.554 -0.020 0.000 3.007 26 T HA -0.004 4.348 4.350 0.004 0.000 0.270 26 T C 1.681 176.371 174.700 -0.017 0.000 1.107 26 T CA 0.728 62.818 62.100 -0.016 0.000 1.118 26 T CB 0.045 68.903 68.868 -0.016 0.000 0.889 26 T HN 0.304 nan 8.240 nan 0.000 0.506 27 G N 0.587 109.374 108.800 -0.023 0.000 2.985 27 G HA2 0.507 4.469 3.960 0.004 0.000 0.209 27 G HA3 0.507 4.469 3.960 0.004 0.000 0.209 27 G C 0.428 175.314 174.900 -0.024 0.000 1.165 27 G CA 0.025 45.109 45.100 -0.025 0.000 0.776 27 G HN 0.814 nan 8.290 nan 0.000 0.541 28 A N 0.404 123.213 122.820 -0.020 0.000 2.276 28 A HA 0.539 4.861 4.320 0.004 0.000 0.316 28 A C 0.650 178.229 177.584 -0.008 0.000 1.229 28 A CA -0.493 51.533 52.037 -0.017 0.000 0.851 28 A CB 0.893 19.884 19.000 -0.016 0.000 1.165 28 A HN 0.045 nan 8.150 nan 0.000 0.513 29 D N 0.892 121.290 120.400 -0.005 0.000 2.149 29 D HA -0.034 4.609 4.640 0.004 0.000 0.201 29 D C -0.038 176.268 176.300 0.010 0.000 0.972 29 D CA 1.457 55.459 54.000 0.004 0.000 0.835 29 D CB 0.248 41.053 40.800 0.009 0.000 0.966 29 D HN 0.652 nan 8.370 nan 0.000 0.476 30 D N -0.338 120.069 120.400 0.011 0.000 2.374 30 D HA 0.251 4.893 4.640 0.004 0.000 0.239 30 D C -0.314 175.996 176.300 0.016 0.000 0.991 30 D CA -0.357 53.655 54.000 0.019 0.000 0.960 30 D CB 1.518 42.336 40.800 0.030 0.000 1.284 30 D HN -0.270 nan 8.370 nan 0.000 0.512 31 T N 0.502 115.069 114.554 0.022 0.000 2.767 31 T HA 0.405 4.757 4.350 0.004 0.000 0.288 31 T C -0.406 174.307 174.700 0.023 0.000 0.963 31 T CA -0.467 61.644 62.100 0.018 0.000 1.019 31 T CB 1.070 69.949 68.868 0.019 0.000 0.923 31 T HN 0.142 nan 8.240 nan 0.000 0.468 32 V N 6.186 126.108 119.914 0.014 0.000 2.577 32 V HA 0.671 4.794 4.120 0.004 0.000 0.303 32 V C -1.343 174.753 176.094 0.003 0.000 1.042 32 V CA -0.761 61.548 62.300 0.015 0.000 0.872 32 V CB 1.255 33.086 31.823 0.013 0.000 0.998 32 V HN 0.776 nan 8.190 nan 0.000 0.423 33 L N 4.709 125.932 121.223 -0.000 0.000 2.319 33 L HA 0.650 4.992 4.340 0.004 0.000 0.267 33 L C 0.240 177.099 176.870 -0.018 0.000 1.011 33 L CA -0.918 53.915 54.840 -0.013 0.000 0.818 33 L CB 2.122 44.167 42.059 -0.023 0.000 1.316 33 L HN 0.605 nan 8.230 nan 0.000 0.432 34 E N 0.741 120.928 120.200 -0.021 0.000 2.425 34 E HA 0.022 4.374 4.350 0.004 0.000 0.258 34 E C -0.543 176.037 176.600 -0.034 0.000 1.151 34 E CA -0.540 55.846 56.400 -0.023 0.000 0.958 34 E CB 0.363 30.050 29.700 -0.021 0.000 0.968 34 E HN 0.306 nan 8.360 nan 0.000 0.451 35 E N 1.567 121.745 120.200 -0.036 0.000 2.765 35 E HA -0.088 4.264 4.350 0.004 0.000 0.256 35 E C -0.041 176.524 176.600 -0.058 0.000 0.935 35 E CA 1.040 57.411 56.400 -0.049 0.000 0.954 35 E CB -0.025 29.649 29.700 -0.043 0.000 0.908 35 E HN 0.430 nan 8.360 nan 0.000 0.500 36 M N -0.425 119.126 119.600 -0.080 0.000 2.833 36 M HA 0.374 4.856 4.480 0.004 0.000 0.270 36 M C -0.780 175.439 176.300 -0.135 0.000 1.209 36 M CA -0.893 54.351 55.300 -0.094 0.000 0.826 36 M CB 1.897 34.440 32.600 -0.095 0.000 1.657 36 M HN 0.090 nan 8.290 nan 0.000 0.492 37 S N 0.811 116.432 115.700 -0.131 0.000 2.541 37 S HA 0.881 5.353 4.470 0.004 0.000 0.283 37 S C -1.107 173.349 174.600 -0.240 0.000 1.196 37 S CA -0.629 57.478 58.200 -0.154 0.000 1.062 37 S CB 0.683 63.835 63.200 -0.080 0.000 1.009 37 S HN 0.607 nan 8.310 nan 0.000 0.502 38 L N 4.632 125.629 121.223 -0.377 0.000 2.424 38 L HA 0.594 4.936 4.340 0.004 0.000 0.258 38 L C -2.132 174.611 176.870 -0.212 0.000 0.995 38 L CA -1.997 52.571 54.840 -0.453 0.000 0.821 38 L CB 2.572 44.056 42.059 -0.960 0.000 1.383 38 L HN 0.550 nan 8.230 nan 0.000 0.410 39 P HA 0.444 nan 4.420 nan 0.000 0.276 39 P C -0.048 177.382 177.300 0.216 0.000 1.244 39 P CA 0.235 63.384 63.100 0.082 0.000 0.801 39 P CB 1.477 33.203 31.700 0.044 0.000 1.006 40 G N 0.903 109.833 108.800 0.217 0.000 2.660 40 G HA2 -0.139 3.823 3.960 0.004 0.000 0.247 40 G HA3 -0.139 3.823 3.960 0.004 0.000 0.247 40 G C -0.711 174.357 174.900 0.279 0.000 1.328 40 G CA -0.760 44.473 45.100 0.222 0.000 0.884 40 G HN 0.728 nan 8.290 nan 0.000 0.531 41 R N -0.432 120.160 120.500 0.153 0.000 2.553 41 R HA 0.694 5.036 4.340 0.004 0.000 0.263 41 R C 0.173 176.457 176.300 -0.026 0.000 1.066 41 R CA 0.039 56.150 56.100 0.019 0.000 1.135 41 R CB 1.004 31.249 30.300 -0.092 0.000 1.148 41 R HN 0.805 nan 8.270 nan 0.000 0.558 42 W N -0.229 120.896 121.300 -0.291 0.000 3.075 42 W HA 0.538 5.200 4.660 0.003 0.000 0.334 42 W C -1.554 174.806 176.519 -0.266 0.000 1.243 42 W CA -0.984 56.067 57.345 -0.490 0.000 1.170 42 W CB 0.803 29.637 29.460 -1.044 0.000 1.452 42 W HN 0.313 nan 8.180 nan 0.000 0.572 43 K N 1.549 121.984 120.400 0.058 0.000 2.324 43 K HA 0.480 4.802 4.320 0.004 0.000 0.253 43 K C -2.627 174.106 176.600 0.222 0.000 0.932 43 K CA -1.724 54.577 56.287 0.023 0.000 0.799 43 K CB 2.773 35.264 32.500 -0.015 0.000 1.154 43 K HN -0.075 nan 8.250 nan 0.000 0.425 44 P HA 0.139 nan 4.420 nan 0.000 0.275 44 P C -1.252 176.120 177.300 0.119 0.000 1.228 44 P CA -0.325 62.913 63.100 0.229 0.000 0.786 44 P CB 0.722 32.540 31.700 0.196 0.000 0.927 45 K N 1.945 122.408 120.400 0.104 0.000 2.556 45 K HA 0.674 4.996 4.320 0.004 0.000 0.274 45 K C -1.662 174.990 176.600 0.087 0.000 0.966 45 K CA -0.919 55.417 56.287 0.082 0.000 0.865 45 K CB 1.531 34.080 32.500 0.081 0.000 1.444 45 K HN 0.256 nan 8.250 nan 0.000 0.433 46 M N 4.563 124.221 119.600 0.097 0.000 2.243 46 M HA 0.492 4.974 4.480 0.004 0.000 0.324 46 M C -1.195 175.252 176.300 0.246 0.000 1.031 46 M CA -0.700 54.687 55.300 0.146 0.000 0.949 46 M CB 1.258 33.901 32.600 0.071 0.000 1.615 46 M HN 0.497 nan 8.290 nan 0.000 0.430 47 I N 1.299 122.025 120.570 0.260 0.000 2.509 47 I HA 1.048 5.220 4.170 0.004 0.000 0.293 47 I C -0.206 175.940 176.117 0.049 0.000 1.020 47 I CA -0.721 60.688 61.300 0.182 0.000 1.088 47 I CB 1.964 40.004 38.000 0.068 0.000 1.267 47 I HN 0.685 nan 8.210 nan 0.000 0.430 48 G N 2.257 110.840 108.800 -0.363 0.000 2.680 48 G HA2 0.872 4.834 3.960 0.004 0.000 0.290 48 G HA3 0.872 4.834 3.960 0.004 0.000 0.290 48 G C -0.765 173.760 174.900 -0.626 0.000 1.355 48 G CA -0.474 43.983 45.100 -1.071 0.000 0.903 48 G HN 1.146 nan 8.290 nan 0.000 0.474 49 G N -1.136 107.339 108.800 -0.542 0.000 2.512 49 G HA2 0.373 4.335 3.960 0.004 0.000 0.186 49 G HA3 0.373 4.335 3.960 0.004 0.000 0.186 49 G C -1.041 173.732 174.900 -0.210 0.000 1.189 49 G CA -0.706 44.220 45.100 -0.290 0.000 0.994 49 G HN 0.619 nan 8.290 nan 0.000 0.506 50 I N 2.411 122.904 120.570 -0.128 0.000 2.741 50 I HA 0.315 4.488 4.170 0.004 0.000 0.288 50 I C 1.786 177.858 176.117 -0.076 0.000 1.192 50 I CA 2.212 63.462 61.300 -0.084 0.000 1.426 50 I CB -0.085 37.879 38.000 -0.059 0.000 1.367 50 I HN 1.748 nan 8.210 nan 0.000 0.563 51 G N 4.172 112.941 108.800 -0.052 0.000 2.241 51 G HA2 -0.061 3.901 3.960 0.004 0.000 0.244 51 G HA3 -0.061 3.901 3.960 0.004 0.000 0.244 51 G C 0.628 175.520 174.900 -0.014 0.000 0.998 51 G CA 0.094 45.178 45.100 -0.028 0.000 0.621 51 G HN 1.635 nan 8.290 nan 0.000 0.519 52 G N -1.309 107.455 108.800 -0.059 0.000 2.297 52 G HA2 0.415 4.377 3.960 0.004 0.000 0.209 52 G HA3 0.415 4.377 3.960 0.004 0.000 0.209 52 G C -0.576 174.253 174.900 -0.118 0.000 1.267 52 G CA -0.099 45.007 45.100 0.009 0.000 1.127 52 G HN 1.133 nan 8.290 nan 0.000 0.498 53 F N 0.701 120.653 119.950 0.004 0.000 2.556 53 F HA 0.845 5.372 4.527 -0.000 0.000 0.327 53 F C 0.896 176.699 175.800 0.005 0.000 1.059 53 F CA -0.549 57.454 58.000 0.005 0.000 0.953 53 F CB 1.898 40.902 39.000 0.007 0.000 1.227 53 F HN 0.666 nan 8.300 nan 0.000 0.478 54 I N -0.897 119.793 120.570 0.200 0.000 2.828 54 I HA 0.583 4.755 4.170 0.004 0.000 0.302 54 I C -1.125 175.062 176.117 0.116 0.000 1.101 54 I CA -1.115 60.254 61.300 0.115 0.000 1.031 54 I CB 2.250 40.284 38.000 0.058 0.000 1.231 54 I HN 0.478 nan 8.210 nan 0.000 0.427 55 K N 4.060 124.506 120.400 0.077 0.000 2.172 55 K HA 0.706 5.029 4.320 0.004 0.000 0.276 55 K C -0.841 175.785 176.600 0.043 0.000 1.013 55 K CA -0.578 55.748 56.287 0.065 0.000 0.913 55 K CB 1.595 34.124 32.500 0.049 0.000 1.055 55 K HN 0.702 nan 8.250 nan 0.000 0.461 56 V N 0.405 120.347 119.914 0.047 0.000 3.160 56 V HA 0.624 4.746 4.120 0.004 0.000 0.310 56 V C -0.995 175.108 176.094 0.016 0.000 1.181 56 V CA -1.271 61.043 62.300 0.024 0.000 1.047 56 V CB 1.804 33.653 31.823 0.044 0.000 1.068 56 V HN 0.784 nan 8.190 nan 0.000 0.441 57 R N 1.316 121.797 120.500 -0.032 0.000 2.338 57 R HA 0.467 4.810 4.340 0.004 0.000 0.317 57 R C -0.701 175.620 176.300 0.036 0.000 0.968 57 R CA -0.445 55.599 56.100 -0.092 0.000 0.849 57 R CB 1.703 31.726 30.300 -0.461 0.000 1.128 57 R HN 0.898 nan 8.270 nan 0.000 0.448 58 Q N 3.702 123.532 119.800 0.051 0.000 2.340 58 Q HA 0.208 4.551 4.340 0.004 0.000 0.259 58 Q C -1.514 174.481 176.000 -0.009 0.000 0.964 58 Q CA -0.451 55.397 55.803 0.075 0.000 0.900 58 Q CB 0.768 29.552 28.738 0.078 0.000 1.228 58 Q HN 0.509 nan 8.270 nan 0.000 0.449 59 Y N 2.320 122.690 120.300 0.117 0.000 2.352 59 Y HA 0.346 4.898 4.550 0.003 0.000 0.339 59 Y C -0.131 175.815 175.900 0.077 0.000 0.992 59 Y CA -0.713 57.456 58.100 0.116 0.000 1.100 59 Y CB 1.532 40.044 38.460 0.087 0.000 1.192 59 Y HN 0.581 nan 8.280 nan 0.000 0.458 60 D N 1.734 122.252 120.400 0.197 0.000 2.326 60 D HA 0.219 4.861 4.640 0.004 0.000 0.248 60 D C -0.498 175.870 176.300 0.114 0.000 1.001 60 D CA -0.523 53.552 54.000 0.125 0.000 0.961 60 D CB 1.321 42.169 40.800 0.080 0.000 1.183 60 D HN 0.575 nan 8.370 nan 0.000 0.502 61 Q N -0.179 119.669 119.800 0.080 0.000 2.452 61 Q HA -0.162 4.180 4.340 0.004 0.000 0.318 61 Q C -0.601 175.438 176.000 0.065 0.000 1.386 61 Q CA 0.412 56.253 55.803 0.064 0.000 0.872 61 Q CB -0.903 27.869 28.738 0.057 0.000 1.151 61 Q HN 0.344 nan 8.270 nan 0.000 0.417 62 I N 1.249 121.857 120.570 0.064 0.000 2.359 62 I HA 0.259 4.431 4.170 0.004 0.000 0.294 62 I C 0.331 176.465 176.117 0.028 0.000 0.987 62 I CA -0.940 60.386 61.300 0.044 0.000 1.225 62 I CB 1.182 39.205 38.000 0.039 0.000 1.366 62 I HN 0.209 nan 8.210 nan 0.000 0.466 63 L N 8.527 129.760 121.223 0.018 0.000 2.380 63 L HA 0.497 4.839 4.340 0.004 0.000 0.273 63 L C -0.538 176.337 176.870 0.008 0.000 1.138 63 L CA 0.589 55.438 54.840 0.014 0.000 0.832 63 L CB 0.303 42.369 42.059 0.011 0.000 1.124 63 L HN 0.394 nan 8.230 nan 0.000 0.454 64 I N 3.892 124.470 120.570 0.014 0.000 2.752 64 I HA 0.373 4.545 4.170 0.004 0.000 0.295 64 I C -1.028 175.102 176.117 0.022 0.000 1.219 64 I CA -0.684 60.623 61.300 0.012 0.000 1.030 64 I CB 2.305 40.312 38.000 0.012 0.000 1.259 64 I HN 0.609 nan 8.210 nan 0.000 0.423 65 E N 6.179 126.391 120.200 0.021 0.000 2.165 65 E HA 0.610 4.962 4.350 0.004 0.000 0.266 65 E C -1.592 175.031 176.600 0.040 0.000 0.889 65 E CA -0.504 55.916 56.400 0.033 0.000 0.756 65 E CB 1.515 31.228 29.700 0.022 0.000 1.131 65 E HN 0.463 nan 8.360 nan 0.000 0.411 66 I N 4.363 124.971 120.570 0.064 0.000 2.410 66 I HA 0.228 4.400 4.170 0.004 0.000 0.286 66 I C -0.190 175.988 176.117 0.102 0.000 1.009 66 I CA -0.986 60.349 61.300 0.057 0.000 1.111 66 I CB 1.518 39.538 38.000 0.033 0.000 1.262 66 I HN 0.730 nan 8.210 nan 0.000 0.443 67 C N 5.586 124.937 119.300 0.086 0.000 4.235 67 C HA -0.165 4.297 4.460 0.004 0.000 0.301 67 C C 1.699 176.813 174.990 0.206 0.000 1.409 67 C CA 0.890 59.981 59.018 0.122 0.000 2.024 67 C CB -2.335 25.467 27.740 0.104 0.000 1.286 67 C HN 1.319 nan 8.230 nan 0.000 0.746 68 G N -1.047 107.819 108.800 0.110 0.000 2.267 68 G HA2 -0.279 3.684 3.960 0.004 0.000 0.257 68 G HA3 -0.279 3.684 3.960 0.004 0.000 0.257 68 G C -0.243 174.639 174.900 -0.030 0.000 0.998 68 G CA 0.770 45.887 45.100 0.028 0.000 0.620 68 G HN 0.889 nan 8.290 nan 0.000 0.529 69 H N 1.679 120.752 119.070 0.004 0.000 2.723 69 H HA 0.535 5.093 4.556 0.004 0.000 0.294 69 H C 0.658 175.988 175.328 0.004 0.000 1.079 69 H CA -0.048 56.002 56.048 0.004 0.000 1.411 69 H CB 0.731 30.497 29.762 0.005 0.000 1.439 69 H HN 0.305 nan 8.280 nan 0.000 0.474 70 K N 2.131 122.573 120.400 0.069 0.000 2.237 70 K HA 0.653 4.976 4.320 0.004 0.000 0.270 70 K C -0.303 176.332 176.600 0.059 0.000 1.015 70 K CA -0.417 55.898 56.287 0.048 0.000 0.949 70 K CB 1.112 33.623 32.500 0.019 0.000 0.976 70 K HN 0.664 nan 8.250 nan 0.000 0.472 71 A N 2.643 125.490 122.820 0.045 0.000 2.609 71 A HA 0.700 5.022 4.320 0.004 0.000 0.291 71 A C -1.337 176.266 177.584 0.031 0.000 1.096 71 A CA -0.818 51.243 52.037 0.040 0.000 0.684 71 A CB 1.104 20.129 19.000 0.042 0.000 1.282 71 A HN 0.626 nan 8.150 nan 0.000 0.412 72 I N 0.186 120.774 120.570 0.030 0.000 2.647 72 I HA 0.760 4.933 4.170 0.004 0.000 0.295 72 I C 0.481 176.618 176.117 0.032 0.000 1.078 72 I CA -0.323 60.995 61.300 0.030 0.000 1.048 72 I CB 2.533 40.550 38.000 0.029 0.000 1.239 72 I HN 1.141 nan 8.210 nan 0.000 0.421 73 G N 2.520 111.342 108.800 0.038 0.000 2.321 73 G HA2 0.286 4.249 3.960 0.004 0.000 0.296 73 G HA3 0.286 4.249 3.960 0.004 0.000 0.296 73 G C -1.412 173.522 174.900 0.056 0.000 1.287 73 G CA -0.593 44.532 45.100 0.042 0.000 0.846 73 G HN 0.380 nan 8.290 nan 0.000 0.508 74 T N 0.262 114.852 114.554 0.059 0.000 2.869 74 T HA 0.527 4.879 4.350 0.004 0.000 0.295 74 T C -0.161 174.587 174.700 0.080 0.000 0.987 74 T CA 0.004 62.152 62.100 0.080 0.000 1.109 74 T CB 1.292 70.202 68.868 0.071 0.000 0.932 74 T HN 0.617 nan 8.240 nan 0.000 0.518 75 V N 5.031 125.014 119.914 0.114 0.000 2.531 75 V HA 0.443 4.565 4.120 0.004 0.000 0.301 75 V C -0.260 175.923 176.094 0.148 0.000 1.034 75 V CA -0.901 61.458 62.300 0.097 0.000 0.865 75 V CB 1.693 33.550 31.823 0.057 0.000 0.995 75 V HN 0.710 nan 8.190 nan 0.000 0.424 76 L N 4.857 126.142 121.223 0.102 0.000 2.309 76 L HA 0.717 5.059 4.340 0.004 0.000 0.282 76 L C -0.683 176.236 176.870 0.082 0.000 1.036 76 L CA -0.817 54.089 54.840 0.109 0.000 0.806 76 L CB 1.838 43.940 42.059 0.072 0.000 1.220 76 L HN 0.327 nan 8.230 nan 0.000 0.429 77 V N 1.879 121.849 119.914 0.092 0.000 2.487 77 V HA 0.914 5.037 4.120 0.004 0.000 0.298 77 V C 0.295 176.390 176.094 0.001 0.000 1.028 77 V CA -0.209 62.111 62.300 0.034 0.000 0.860 77 V CB 1.389 33.230 31.823 0.031 0.000 0.991 77 V HN 1.023 nan 8.190 nan 0.000 0.427 78 G N 4.986 113.780 108.800 -0.010 0.000 2.427 78 G HA2 0.465 4.427 3.960 0.004 0.000 0.306 78 G HA3 0.465 4.427 3.960 0.004 0.000 0.306 78 G C -3.037 171.855 174.900 -0.012 0.000 1.280 78 G CA -0.484 44.607 45.100 -0.015 0.000 0.837 78 G HN 0.379 nan 8.290 nan 0.000 0.482 79 P HA 0.166 nan 4.420 nan 0.000 0.228 79 P C 0.230 177.529 177.300 -0.002 0.000 1.748 79 P CA 0.363 63.460 63.100 -0.005 0.000 0.909 79 P CB -0.250 31.450 31.700 0.000 0.000 1.882 80 T N 2.006 116.557 114.554 -0.005 0.000 2.897 80 T HA 0.251 4.603 4.350 0.004 0.000 0.294 80 T C -1.011 173.684 174.700 -0.009 0.000 1.004 80 T CA -1.833 60.263 62.100 -0.007 0.000 1.106 80 T CB 0.677 69.541 68.868 -0.008 0.000 0.949 80 T HN 0.084 nan 8.240 nan 0.000 0.520 81 P HA 0.133 nan 4.420 nan 0.000 0.229 81 P C 0.129 177.423 177.300 -0.010 0.000 1.160 81 P CA 0.338 63.433 63.100 -0.010 0.000 0.777 81 P CB 0.277 31.971 31.700 -0.010 0.000 0.814 82 V N 0.078 119.985 119.914 -0.011 0.000 3.012 82 V HA 0.365 4.487 4.120 0.004 0.000 0.307 82 V C -1.370 174.718 176.094 -0.011 0.000 1.166 82 V CA -1.095 61.198 62.300 -0.011 0.000 0.974 82 V CB 2.255 34.071 31.823 -0.011 0.000 1.040 82 V HN -0.172 nan 8.190 nan 0.000 0.428 83 N N 4.984 123.678 118.700 -0.010 0.000 2.475 83 N HA 0.465 5.207 4.740 0.004 0.000 0.267 83 N C -0.737 174.768 175.510 -0.009 0.000 1.169 83 N CA 0.305 53.349 53.050 -0.010 0.000 0.947 83 N CB 1.030 39.511 38.487 -0.010 0.000 1.061 83 N HN 0.595 nan 8.380 nan 0.000 0.466 84 I N 2.791 123.356 120.570 -0.008 0.000 2.465 84 I HA 0.316 4.488 4.170 0.004 0.000 0.291 84 I C -0.289 175.825 176.117 -0.004 0.000 1.014 84 I CA -0.764 60.532 61.300 -0.008 0.000 1.093 84 I CB 1.874 39.868 38.000 -0.010 0.000 1.267 84 I HN 0.149 nan 8.210 nan 0.000 0.431 85 I N 5.087 125.654 120.570 -0.005 0.000 2.307 85 I HA 0.372 4.544 4.170 0.004 0.000 0.289 85 I C 0.807 176.921 176.117 -0.004 0.000 1.021 85 I CA 0.000 61.298 61.300 -0.003 0.000 1.224 85 I CB 0.672 38.669 38.000 -0.005 0.000 1.376 85 I HN 0.640 nan 8.210 nan 0.000 0.470 86 G N 5.774 114.574 108.800 0.000 0.000 2.537 86 G HA2 0.369 4.331 3.960 0.004 0.000 0.297 86 G HA3 0.369 4.331 3.960 0.004 0.000 0.297 86 G C 0.909 175.809 174.900 0.000 0.000 1.310 86 G CA -0.492 44.608 45.100 -0.000 0.000 1.027 86 G HN 0.577 nan 8.290 nan 0.000 0.505 87 R N 0.143 120.644 120.500 0.001 0.000 2.120 87 R HA -0.135 4.207 4.340 0.004 0.000 0.234 87 R C 2.381 178.685 176.300 0.006 0.000 1.123 87 R CA 1.403 57.504 56.100 0.002 0.000 0.975 87 R CB -0.219 30.083 30.300 0.002 0.000 0.866 87 R HN 0.713 nan 8.270 nan 0.000 0.446 88 N N 1.302 120.008 118.700 0.011 0.000 2.272 88 N HA -0.198 4.544 4.740 0.004 0.000 0.185 88 N C 1.409 176.929 175.510 0.015 0.000 1.014 88 N CA 1.465 54.525 53.050 0.016 0.000 0.870 88 N CB -0.132 38.368 38.487 0.022 0.000 0.975 88 N HN 0.321 nan 8.380 nan 0.000 0.433 89 L N -0.501 120.729 121.223 0.012 0.000 2.537 89 L HA 0.249 4.591 4.340 0.004 0.000 0.224 89 L C 2.315 179.187 176.870 0.003 0.000 1.065 89 L CA -0.081 54.766 54.840 0.012 0.000 0.860 89 L CB -0.003 42.064 42.059 0.013 0.000 1.086 89 L HN -0.034 nan 8.230 nan 0.000 0.482 90 L N 0.236 121.457 121.223 -0.004 0.000 2.083 90 L HA -0.176 4.166 4.340 0.004 0.000 0.209 90 L C 2.816 179.677 176.870 -0.015 0.000 1.083 90 L CA 1.948 56.779 54.840 -0.016 0.000 0.752 90 L CB -0.889 41.160 42.059 -0.015 0.000 0.899 90 L HN 0.442 nan 8.230 nan 0.000 0.433 91 T N -3.418 111.134 114.554 -0.004 0.000 2.746 91 T HA -0.219 4.133 4.350 0.004 0.000 0.267 91 T C 1.816 176.518 174.700 0.003 0.000 1.039 91 T CA 0.874 62.974 62.100 -0.001 0.000 1.142 91 T CB -0.273 68.598 68.868 0.005 0.000 0.866 91 T HN 0.242 nan 8.240 nan 0.000 0.444 92 Q N 1.468 121.273 119.800 0.009 0.000 2.224 92 Q HA 0.098 4.440 4.340 0.004 0.000 0.203 92 Q C 2.394 178.411 176.000 0.028 0.000 0.970 92 Q CA 1.075 56.891 55.803 0.021 0.000 0.865 92 Q CB -0.559 28.195 28.738 0.027 0.000 0.922 92 Q HN 0.919 nan 8.270 nan 0.000 0.445 93 I N -4.135 116.436 120.570 0.002 0.000 3.875 93 I HA 0.384 4.556 4.170 0.004 0.000 0.329 93 I C 0.787 176.861 176.117 -0.071 0.000 1.295 93 I CA 0.456 61.739 61.300 -0.027 0.000 1.129 93 I CB -0.137 37.801 38.000 -0.105 0.000 1.008 93 I HN 0.095 nan 8.210 nan 0.000 0.413 94 G N 1.658 110.440 108.800 -0.029 0.000 2.198 94 G HA2 -0.315 3.647 3.960 0.004 0.000 0.257 94 G HA3 -0.315 3.647 3.960 0.004 0.000 0.257 94 G C 0.209 175.081 174.900 -0.048 0.000 1.042 94 G CA 0.145 45.230 45.100 -0.026 0.000 0.791 94 G HN 0.627 nan 8.290 nan 0.000 0.502 95 C N 1.852 121.118 119.300 -0.056 0.000 2.585 95 C HA 0.826 5.288 4.460 0.004 0.000 0.406 95 C C 1.110 176.085 174.990 -0.026 0.000 1.312 95 C CA 0.772 59.759 59.018 -0.053 0.000 1.924 95 C CB -0.299 27.407 27.740 -0.057 0.000 2.578 95 C HN 1.159 nan 8.230 nan 0.000 0.580 96 T N 4.384 118.927 114.554 -0.018 0.000 2.896 96 T HA 0.674 5.026 4.350 0.004 0.000 0.297 96 T C -1.071 173.636 174.700 0.013 0.000 1.108 96 T CA -0.866 61.233 62.100 -0.002 0.000 1.004 96 T CB 1.064 69.930 68.868 -0.004 0.000 1.159 96 T HN 0.389 nan 8.240 nan 0.000 0.499 97 L N 2.275 123.520 121.223 0.037 0.000 2.307 97 L HA 0.618 4.960 4.340 0.004 0.000 0.282 97 L C -0.237 176.697 176.870 0.107 0.000 1.051 97 L CA -0.246 54.642 54.840 0.080 0.000 0.804 97 L CB 0.782 42.910 42.059 0.115 0.000 1.197 97 L HN 0.757 nan 8.230 nan 0.000 0.431 98 N N 2.868 121.652 118.700 0.139 0.000 2.336 98 N HA 0.791 5.534 4.740 0.004 0.000 0.290 98 N C -1.142 174.502 175.510 0.223 0.000 1.058 98 N CA -0.540 52.566 53.050 0.094 0.000 0.865 98 N CB 2.209 40.709 38.487 0.022 0.000 1.581 98 N HN 0.442 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.932 119.950 -0.030 0.000 2.286 99 F HA 0.000 4.530 4.527 0.004 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.032 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574