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 3oy4_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVVVGPT 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 Q N 0.690 120.500 119.800 0.017 0.000 2.290 2 Q HA 0.675 5.016 4.340 0.001 0.000 0.259 2 Q C -1.043 174.973 176.000 0.027 0.000 0.941 2 Q CA -0.611 55.203 55.803 0.019 0.000 0.912 2 Q CB 0.845 29.601 28.738 0.030 0.000 1.244 2 Q HN 0.383 nan 8.270 nan 0.000 0.441 3 I N 4.125 124.706 120.570 0.019 0.000 2.382 3 I HA 0.268 4.438 4.170 0.001 0.000 0.286 3 I C 0.367 176.499 176.117 0.026 0.000 1.002 3 I CA -0.766 60.550 61.300 0.025 0.000 1.135 3 I CB 1.791 39.795 38.000 0.006 0.000 1.288 3 I HN 0.716 nan 8.210 nan 0.000 0.448 4 T N 3.596 118.191 114.554 0.067 0.000 2.816 4 T HA 0.498 4.849 4.350 0.001 0.000 0.282 4 T C 0.441 175.142 174.700 0.001 0.000 0.993 4 T CA -0.563 61.572 62.100 0.059 0.000 0.994 4 T CB 1.388 70.425 68.868 0.281 0.000 1.025 4 T HN 0.496 nan 8.240 nan 0.000 0.529 5 L N -0.274 120.848 121.223 -0.168 0.000 3.014 5 L HA 0.274 4.615 4.340 0.001 0.000 0.263 5 L C 1.489 178.241 176.870 -0.196 0.000 1.207 5 L CA -0.574 54.153 54.840 -0.189 0.000 1.017 5 L CB 0.023 41.928 42.059 -0.257 0.000 1.360 5 L HN 0.713 nan 8.230 nan 0.000 0.560 6 W N 2.046 123.341 121.300 -0.008 0.000 2.465 6 W HA -0.034 4.627 4.660 0.002 0.000 0.268 6 W C 1.231 177.745 176.519 -0.009 0.000 1.242 6 W CA 0.731 58.071 57.345 -0.008 0.000 1.248 6 W CB -0.063 29.394 29.460 -0.006 0.000 1.118 6 W HN 0.117 nan 8.180 nan 0.000 0.587 7 K N 0.703 121.204 120.400 0.169 0.000 2.350 7 K HA 0.542 4.863 4.320 0.001 0.000 0.241 7 K C -0.045 176.579 176.600 0.040 0.000 0.994 7 K CA -0.932 55.410 56.287 0.092 0.000 0.839 7 K CB 0.584 33.136 32.500 0.088 0.000 1.244 7 K HN -0.059 nan 8.250 nan 0.000 0.443 8 R N 2.054 122.567 120.500 0.023 0.000 2.538 8 R HA 0.089 4.430 4.340 0.001 0.000 0.282 8 R C -1.809 174.494 176.300 0.005 0.000 1.009 8 R CA -1.070 55.032 56.100 0.004 0.000 1.063 8 R CB 0.409 30.709 30.300 0.001 0.000 0.945 8 R HN 0.509 nan 8.270 nan 0.000 0.414 9 P HA 0.036 nan 4.420 nan 0.000 0.230 9 P C -0.754 176.543 177.300 -0.005 0.000 1.791 9 P CA 0.206 63.303 63.100 -0.005 0.000 1.020 9 P CB 0.059 31.749 31.700 -0.016 0.000 1.977 10 L N 2.303 123.527 121.223 0.001 0.000 2.305 10 L HA 0.410 4.750 4.340 0.001 0.000 0.281 10 L C 0.883 177.755 176.870 0.003 0.000 1.085 10 L CA -0.689 54.151 54.840 0.000 0.000 0.813 10 L CB 1.342 43.402 42.059 0.002 0.000 1.157 10 L HN 0.088 nan 8.230 nan 0.000 0.436 11 V N -0.692 119.223 119.914 0.001 0.000 3.102 11 V HA 0.595 4.716 4.120 0.001 0.000 0.312 11 V C -0.063 176.034 176.094 0.005 0.000 1.135 11 V CA -0.698 61.605 62.300 0.006 0.000 1.022 11 V CB 1.858 33.684 31.823 0.006 0.000 1.056 11 V HN 0.628 nan 8.190 nan 0.000 0.436 12 T N 4.411 118.971 114.554 0.009 0.000 2.832 12 T HA 0.631 4.982 4.350 0.001 0.000 0.296 12 T C 0.058 174.763 174.700 0.009 0.000 0.968 12 T CA 0.129 62.233 62.100 0.007 0.000 1.107 12 T CB 0.439 69.312 68.868 0.008 0.000 0.916 12 T HN 0.936 nan 8.240 nan 0.000 0.517 13 I N 0.395 120.967 120.570 0.003 0.000 2.693 13 I HA 0.738 4.908 4.170 0.001 0.000 0.303 13 I C -0.265 175.851 176.117 -0.001 0.000 1.025 13 I CA -1.416 59.886 61.300 0.004 0.000 1.086 13 I CB 1.968 39.967 38.000 -0.001 0.000 1.268 13 I HN 0.420 nan 8.210 nan 0.000 0.440 14 R N 5.694 126.194 120.500 -0.000 0.000 2.343 14 R HA 0.679 5.020 4.340 0.001 0.000 0.320 14 R C -1.735 174.558 176.300 -0.011 0.000 0.956 14 R CA -0.625 55.471 56.100 -0.006 0.000 0.836 14 R CB 1.523 31.821 30.300 -0.003 0.000 1.151 14 R HN 0.943 nan 8.270 nan 0.000 0.450 15 I N 4.383 124.940 120.570 -0.021 0.000 2.540 15 I HA 0.323 4.494 4.170 0.001 0.000 0.280 15 I C 0.070 176.164 176.117 -0.037 0.000 1.083 15 I CA 0.165 61.446 61.300 -0.031 0.000 1.080 15 I CB 1.389 39.364 38.000 -0.043 0.000 1.205 15 I HN 0.970 nan 8.210 nan 0.000 0.459 16 G N 4.517 113.299 108.800 -0.030 0.000 2.212 16 G HA2 -0.136 3.825 3.960 0.001 0.000 0.255 16 G HA3 -0.136 3.825 3.960 0.001 0.000 0.255 16 G C 0.980 175.867 174.900 -0.022 0.000 1.062 16 G CA 0.119 45.202 45.100 -0.029 0.000 0.815 16 G HN 1.866 nan 8.290 nan 0.000 0.497 17 G N -2.052 106.738 108.800 -0.017 0.000 2.184 17 G HA2 -0.222 3.739 3.960 0.001 0.000 0.264 17 G HA3 -0.222 3.739 3.960 0.001 0.000 0.264 17 G C 0.296 175.187 174.900 -0.015 0.000 0.975 17 G CA 1.176 46.268 45.100 -0.013 0.000 0.642 17 G HN 1.261 nan 8.290 nan 0.000 0.536 18 Q N 0.005 119.793 119.800 -0.020 0.000 2.271 18 Q HA 0.631 4.972 4.340 0.001 0.000 0.258 18 Q C 0.439 176.428 176.000 -0.018 0.000 0.936 18 Q CA -0.412 55.379 55.803 -0.020 0.000 0.909 18 Q CB 1.608 30.329 28.738 -0.028 0.000 1.253 18 Q HN 0.456 nan 8.270 nan 0.000 0.440 19 L N 2.527 123.742 121.223 -0.014 0.000 2.276 19 L HA 0.446 4.787 4.340 0.001 0.000 0.286 19 L C 0.347 177.209 176.870 -0.013 0.000 1.061 19 L CA -0.202 54.631 54.840 -0.011 0.000 0.807 19 L CB 0.586 42.642 42.059 -0.007 0.000 1.177 19 L HN 0.319 nan 8.230 nan 0.000 0.429 20 K N 2.320 122.713 120.400 -0.013 0.000 2.395 20 K HA 0.494 4.815 4.320 0.001 0.000 0.247 20 K C -1.048 175.546 176.600 -0.010 0.000 0.973 20 K CA -1.047 55.231 56.287 -0.014 0.000 0.828 20 K CB 2.283 34.770 32.500 -0.021 0.000 1.272 20 K HN 0.334 nan 8.250 nan 0.000 0.439 21 E N 0.908 121.103 120.200 -0.009 0.000 2.216 21 E HA 0.521 4.871 4.350 0.001 0.000 0.279 21 E C -1.010 175.584 176.600 -0.009 0.000 0.997 21 E CA -0.466 55.930 56.400 -0.007 0.000 0.817 21 E CB 1.873 31.570 29.700 -0.005 0.000 1.096 21 E HN 0.659 nan 8.360 nan 0.000 0.393 22 A N 2.591 125.407 122.820 -0.008 0.000 2.498 22 A HA 0.557 4.877 4.320 0.001 0.000 0.298 22 A C -1.386 176.193 177.584 -0.010 0.000 1.075 22 A CA -0.737 51.294 52.037 -0.010 0.000 0.714 22 A CB 1.222 20.215 19.000 -0.011 0.000 1.299 22 A HN 0.431 nan 8.150 nan 0.000 0.407 23 L N 1.821 123.036 121.223 -0.013 0.000 2.264 23 L HA 0.511 4.852 4.340 0.001 0.000 0.289 23 L C -0.660 176.200 176.870 -0.017 0.000 1.044 23 L CA -0.219 54.612 54.840 -0.014 0.000 0.807 23 L CB 0.571 42.620 42.059 -0.016 0.000 1.192 23 L HN 0.588 nan 8.230 nan 0.000 0.425 24 L N 5.171 126.383 121.223 -0.018 0.000 2.456 24 L HA 0.243 4.584 4.340 0.001 0.000 0.277 24 L C -0.347 176.508 176.870 -0.025 0.000 1.124 24 L CA 0.095 54.922 54.840 -0.021 0.000 0.880 24 L CB 0.187 42.231 42.059 -0.024 0.000 1.192 24 L HN 0.600 nan 8.230 nan 0.000 0.463 25 D N 1.995 122.381 120.400 -0.024 0.000 2.375 25 D HA 0.092 4.732 4.640 0.001 0.000 0.259 25 D C 1.156 177.441 176.300 -0.025 0.000 1.235 25 D CA -0.369 53.615 54.000 -0.026 0.000 0.924 25 D CB 1.328 42.113 40.800 -0.025 0.000 1.143 25 D HN 0.581 nan 8.370 nan 0.000 0.529 26 T N -0.457 114.081 114.554 -0.027 0.000 2.962 26 T HA -0.006 4.345 4.350 0.001 0.000 0.270 26 T C 1.761 176.447 174.700 -0.024 0.000 1.088 26 T CA 0.849 62.935 62.100 -0.023 0.000 1.127 26 T CB 0.001 68.855 68.868 -0.023 0.000 0.883 26 T HN 0.283 nan 8.240 nan 0.000 0.493 27 G N 0.753 109.535 108.800 -0.029 0.000 2.920 27 G HA2 0.467 4.427 3.960 0.001 0.000 0.208 27 G HA3 0.467 4.427 3.960 0.001 0.000 0.208 27 G C 0.444 175.326 174.900 -0.030 0.000 1.159 27 G CA 0.046 45.127 45.100 -0.031 0.000 0.784 27 G HN 0.837 nan 8.290 nan 0.000 0.535 28 A N 0.392 123.196 122.820 -0.027 0.000 2.260 28 A HA 0.537 4.857 4.320 0.001 0.000 0.314 28 A C 0.647 178.220 177.584 -0.018 0.000 1.257 28 A CA -0.497 51.524 52.037 -0.026 0.000 0.871 28 A CB 0.887 19.872 19.000 -0.025 0.000 1.166 28 A HN 0.042 nan 8.150 nan 0.000 0.522 29 D N 0.893 121.283 120.400 -0.017 0.000 2.144 29 D HA -0.039 4.602 4.640 0.001 0.000 0.200 29 D C -0.055 176.244 176.300 -0.002 0.000 0.978 29 D CA 1.545 55.541 54.000 -0.007 0.000 0.833 29 D CB 0.216 41.014 40.800 -0.004 0.000 0.961 29 D HN 0.603 nan 8.370 nan 0.000 0.470 30 D N -0.572 119.826 120.400 -0.004 0.000 2.350 30 D HA 0.261 4.902 4.640 0.001 0.000 0.238 30 D C -0.363 175.938 176.300 0.002 0.000 0.989 30 D CA -0.311 53.692 54.000 0.005 0.000 0.921 30 D CB 1.566 42.371 40.800 0.009 0.000 1.297 30 D HN -0.274 nan 8.370 nan 0.000 0.490 31 T N 0.651 115.211 114.554 0.010 0.000 2.744 31 T HA 0.415 4.766 4.350 0.001 0.000 0.291 31 T C -0.146 174.560 174.700 0.010 0.000 0.957 31 T CA -0.458 61.646 62.100 0.007 0.000 1.002 31 T CB 0.668 69.543 68.868 0.011 0.000 0.919 31 T HN 0.023 nan 8.240 nan 0.000 0.468 32 V N 5.890 125.804 119.914 -0.001 0.000 2.407 32 V HA 0.491 4.612 4.120 0.001 0.000 0.291 32 V C -0.258 175.830 176.094 -0.010 0.000 1.018 32 V CA -0.854 61.445 62.300 -0.002 0.000 0.842 32 V CB 1.372 33.189 31.823 -0.010 0.000 0.996 32 V HN 0.730 nan 8.190 nan 0.000 0.426 33 L N 3.211 124.427 121.223 -0.012 0.000 2.334 33 L HA 0.596 4.936 4.340 0.001 0.000 0.273 33 L C 0.484 177.336 176.870 -0.030 0.000 1.013 33 L CA -0.788 54.037 54.840 -0.025 0.000 0.816 33 L CB 2.099 44.135 42.059 -0.039 0.000 1.278 33 L HN 0.604 nan 8.230 nan 0.000 0.431 34 E N 0.656 120.837 120.200 -0.032 0.000 2.425 34 E HA -0.032 4.319 4.350 0.001 0.000 0.258 34 E C -0.340 176.233 176.600 -0.044 0.000 1.151 34 E CA -0.306 56.074 56.400 -0.033 0.000 0.958 34 E CB 0.448 30.130 29.700 -0.030 0.000 0.968 34 E HN 0.355 nan 8.360 nan 0.000 0.451 35 E N 2.276 122.450 120.200 -0.044 0.000 2.765 35 E HA -0.076 4.275 4.350 0.001 0.000 0.256 35 E C -0.734 175.829 176.600 -0.061 0.000 0.935 35 E CA 0.946 57.313 56.400 -0.055 0.000 0.954 35 E CB -0.049 29.623 29.700 -0.047 0.000 0.908 35 E HN 0.462 nan 8.360 nan 0.000 0.500 36 M N 1.874 121.425 119.600 -0.081 0.000 2.732 36 M HA 0.435 4.916 4.480 0.001 0.000 0.272 36 M C -1.443 174.787 176.300 -0.116 0.000 1.203 36 M CA -0.873 54.373 55.300 -0.090 0.000 0.841 36 M CB 1.456 33.996 32.600 -0.099 0.000 1.685 36 M HN 0.174 nan 8.290 nan 0.000 0.492 37 N N 0.873 119.511 118.700 -0.104 0.000 2.438 37 N HA 0.758 5.499 4.740 0.001 0.000 0.282 37 N C -1.610 173.799 175.510 -0.168 0.000 1.037 37 N CA -0.480 52.508 53.050 -0.103 0.000 0.942 37 N CB 1.561 40.019 38.487 -0.049 0.000 1.136 37 N HN 0.444 nan 8.380 nan 0.000 0.481 38 L N 2.388 123.460 121.223 -0.250 0.000 2.388 38 L HA 0.637 4.978 4.340 0.001 0.000 0.264 38 L C -2.165 174.661 176.870 -0.073 0.000 0.998 38 L CA -1.934 52.719 54.840 -0.311 0.000 0.817 38 L CB 1.942 43.523 42.059 -0.795 0.000 1.338 38 L HN 0.384 nan 8.230 nan 0.000 0.414 39 P HA 0.539 nan 4.420 nan 0.000 0.276 39 P C -0.064 177.364 177.300 0.214 0.000 1.244 39 P CA 0.056 63.218 63.100 0.104 0.000 0.801 39 P CB 1.123 32.858 31.700 0.057 0.000 1.006 40 G N -1.461 107.471 108.800 0.219 0.000 2.631 40 G HA2 0.298 4.259 3.960 0.001 0.000 0.504 40 G HA3 0.298 4.259 3.960 0.001 0.000 0.504 40 G C -0.355 174.699 174.900 0.258 0.000 1.306 40 G CA -0.342 44.884 45.100 0.210 0.000 0.897 40 G HN 0.675 nan 8.290 nan 0.000 0.520 41 K N -0.128 120.353 120.400 0.134 0.000 2.355 41 K HA 0.593 4.914 4.320 0.001 0.000 0.270 41 K C 0.547 177.156 176.600 0.016 0.000 1.003 41 K CA 1.038 57.331 56.287 0.010 0.000 0.957 41 K CB 0.295 32.763 32.500 -0.053 0.000 0.939 41 K HN 1.883 nan 8.250 nan 0.000 0.482 42 W N -2.017 119.131 121.300 -0.254 0.000 3.029 42 W HA 0.751 5.411 4.660 0.001 0.000 0.339 42 W C -0.453 175.907 176.519 -0.264 0.000 1.198 42 W CA -0.730 56.327 57.345 -0.481 0.000 1.148 42 W CB 0.579 29.418 29.460 -1.035 0.000 1.451 42 W HN 0.815 nan 8.180 nan 0.000 0.564 43 K N 2.096 122.512 120.400 0.027 0.000 2.324 43 K HA 0.642 4.963 4.320 0.001 0.000 0.253 43 K C -2.966 173.773 176.600 0.231 0.000 0.932 43 K CA -1.711 54.561 56.287 -0.024 0.000 0.799 43 K CB 1.023 33.507 32.500 -0.026 0.000 1.154 43 K HN 0.326 nan 8.250 nan 0.000 0.425 44 P HA 0.435 nan 4.420 nan 0.000 0.276 44 P C -0.420 176.963 177.300 0.138 0.000 1.235 44 P CA -0.020 63.245 63.100 0.275 0.000 0.772 44 P CB 1.064 32.895 31.700 0.220 0.000 0.871 45 K N 2.151 122.629 120.400 0.129 0.000 2.469 45 K HA 0.810 5.131 4.320 0.001 0.000 0.268 45 K C -0.897 175.763 176.600 0.101 0.000 1.027 45 K CA -0.766 55.578 56.287 0.096 0.000 0.893 45 K CB 1.478 34.030 32.500 0.086 0.000 1.460 45 K HN 0.516 nan 8.250 nan 0.000 0.449 46 M N 1.376 121.044 119.600 0.114 0.000 2.464 46 M HA 0.715 5.195 4.480 0.001 0.000 0.308 46 M C -0.571 175.844 176.300 0.193 0.000 1.127 46 M CA -1.062 54.336 55.300 0.165 0.000 0.913 46 M CB 1.805 34.521 32.600 0.193 0.000 1.689 46 M HN 0.785 nan 8.290 nan 0.000 0.445 47 I N -1.214 119.451 120.570 0.158 0.000 2.828 47 I HA 0.996 5.167 4.170 0.001 0.000 0.302 47 I C -0.535 175.427 176.117 -0.259 0.000 1.101 47 I CA -0.854 60.462 61.300 0.028 0.000 1.031 47 I CB 2.325 40.313 38.000 -0.019 0.000 1.231 47 I HN 0.678 nan 8.210 nan 0.000 0.427 48 G N 1.962 110.372 108.800 -0.650 0.000 2.415 48 G HA2 0.710 4.670 3.960 0.001 0.000 0.327 48 G HA3 0.710 4.670 3.960 0.001 0.000 0.327 48 G C -0.537 174.038 174.900 -0.542 0.000 1.182 48 G CA -0.522 43.832 45.100 -1.244 0.000 0.924 48 G HN 1.081 nan 8.290 nan 0.000 0.470 49 G N 0.211 108.769 108.800 -0.404 0.000 3.217 49 G HA2 0.425 4.385 3.960 0.001 0.000 0.213 49 G HA3 0.425 4.385 3.960 0.001 0.000 0.213 49 G C 0.817 175.619 174.900 -0.163 0.000 1.294 49 G CA -0.603 44.369 45.100 -0.213 0.000 0.987 49 G HN 0.600 nan 8.290 nan 0.000 0.584 50 I N 0.022 120.533 120.570 -0.099 0.000 2.493 50 I HA 0.023 4.194 4.170 0.001 0.000 0.254 50 I C 2.192 178.280 176.117 -0.048 0.000 1.160 50 I CA 1.581 62.842 61.300 -0.065 0.000 1.445 50 I CB 0.127 38.099 38.000 -0.047 0.000 1.086 50 I HN 0.487 nan 8.210 nan 0.000 0.433 51 G N -0.232 108.538 108.800 -0.050 0.000 3.088 51 G HA2 0.478 4.439 3.960 0.001 0.000 0.217 51 G HA3 0.478 4.439 3.960 0.001 0.000 0.217 51 G C 0.530 175.429 174.900 -0.002 0.000 1.159 51 G CA 0.492 45.580 45.100 -0.021 0.000 0.760 51 G HN 0.642 nan 8.290 nan 0.000 0.550 52 G N -0.853 107.930 108.800 -0.029 0.000 2.270 52 G HA2 0.194 4.155 3.960 0.001 0.000 0.268 52 G HA3 0.194 4.155 3.960 0.001 0.000 0.268 52 G C -1.338 173.532 174.900 -0.050 0.000 1.312 52 G CA -1.099 44.035 45.100 0.058 0.000 1.050 52 G HN 0.123 nan 8.290 nan 0.000 0.474 53 F N 0.865 120.817 119.950 0.003 0.000 2.458 53 F HA 0.817 5.345 4.527 0.000 0.000 0.330 53 F C 1.054 176.857 175.800 0.005 0.000 1.082 53 F CA -0.401 57.602 58.000 0.005 0.000 0.995 53 F CB 1.758 40.762 39.000 0.007 0.000 1.170 53 F HN 0.625 nan 8.300 nan 0.000 0.478 54 I N -1.134 119.522 120.570 0.144 0.000 3.042 54 I HA 0.616 4.787 4.170 0.001 0.000 0.310 54 I C -1.364 174.815 176.117 0.104 0.000 1.117 54 I CA -1.245 60.110 61.300 0.091 0.000 1.003 54 I CB 2.359 40.377 38.000 0.030 0.000 1.228 54 I HN 0.377 nan 8.210 nan 0.000 0.443 55 K N 2.833 123.277 120.400 0.074 0.000 2.172 55 K HA 0.668 4.989 4.320 0.001 0.000 0.276 55 K C -0.689 175.936 176.600 0.041 0.000 1.013 55 K CA -0.691 55.636 56.287 0.068 0.000 0.913 55 K CB 2.072 34.608 32.500 0.060 0.000 1.055 55 K HN 0.584 nan 8.250 nan 0.000 0.461 56 V N -0.558 119.384 119.914 0.048 0.000 3.102 56 V HA 0.578 4.698 4.120 0.001 0.000 0.312 56 V C -0.910 175.195 176.094 0.019 0.000 1.135 56 V CA -1.331 60.982 62.300 0.021 0.000 1.022 56 V CB 1.962 33.806 31.823 0.035 0.000 1.056 56 V HN 0.675 nan 8.190 nan 0.000 0.436 57 R N 1.730 122.198 120.500 -0.053 0.000 2.255 57 R HA 0.479 4.820 4.340 0.001 0.000 0.326 57 R C -0.697 175.603 176.300 0.000 0.000 0.986 57 R CA -0.418 55.610 56.100 -0.121 0.000 0.847 57 R CB 1.804 31.724 30.300 -0.632 0.000 1.111 57 R HN 0.892 nan 8.270 nan 0.000 0.452 58 Q N 3.495 123.324 119.800 0.049 0.000 2.303 58 Q HA 0.211 4.551 4.340 0.001 0.000 0.257 58 Q C -1.431 174.547 176.000 -0.036 0.000 0.941 58 Q CA -0.496 55.345 55.803 0.064 0.000 0.931 58 Q CB 0.755 29.539 28.738 0.077 0.000 1.215 58 Q HN 0.496 nan 8.270 nan 0.000 0.437 59 Y N 2.398 122.769 120.300 0.118 0.000 2.335 59 Y HA 0.313 4.863 4.550 0.001 0.000 0.338 59 Y C -0.170 175.775 175.900 0.074 0.000 0.977 59 Y CA -0.857 57.311 58.100 0.114 0.000 1.114 59 Y CB 1.396 39.907 38.460 0.085 0.000 1.182 59 Y HN 0.567 nan 8.280 nan 0.000 0.463 60 D N 2.662 123.176 120.400 0.190 0.000 2.277 60 D HA 0.158 4.799 4.640 0.001 0.000 0.250 60 D C -0.193 176.174 176.300 0.112 0.000 1.032 60 D CA -0.162 53.911 54.000 0.121 0.000 0.947 60 D CB 1.072 41.919 40.800 0.078 0.000 1.159 60 D HN 0.467 nan 8.370 nan 0.000 0.460 61 Q N 0.208 120.055 119.800 0.079 0.000 2.451 61 Q HA -0.168 4.173 4.340 0.001 0.000 0.305 61 Q C -0.640 175.398 176.000 0.062 0.000 1.345 61 Q CA 0.642 56.482 55.803 0.061 0.000 0.854 61 Q CB -1.170 27.599 28.738 0.053 0.000 1.162 61 Q HN 0.406 nan 8.270 nan 0.000 0.440 62 I N 1.391 121.998 120.570 0.062 0.000 2.315 62 I HA 0.284 4.454 4.170 0.001 0.000 0.291 62 I C -1.900 174.231 176.117 0.023 0.000 1.006 62 I CA -2.373 58.952 61.300 0.040 0.000 1.265 62 I CB 1.073 39.090 38.000 0.029 0.000 1.387 62 I HN -0.129 nan 8.210 nan 0.000 0.475 63 P HA 0.405 nan 4.420 nan 0.000 0.276 63 P C -0.619 176.683 177.300 0.003 0.000 1.235 63 P CA -0.021 63.086 63.100 0.011 0.000 0.772 63 P CB 0.764 32.470 31.700 0.010 0.000 0.871 64 I N 1.541 122.116 120.570 0.008 0.000 2.569 64 I HA 0.288 4.459 4.170 0.001 0.000 0.290 64 I C 0.168 176.295 176.117 0.016 0.000 1.088 64 I CA -0.812 60.492 61.300 0.005 0.000 1.047 64 I CB 2.591 40.593 38.000 0.003 0.000 1.237 64 I HN 0.254 nan 8.210 nan 0.000 0.421 65 E N 6.995 127.204 120.200 0.015 0.000 2.115 65 E HA 0.471 4.822 4.350 0.001 0.000 0.282 65 E C -1.247 175.374 176.600 0.036 0.000 0.987 65 E CA -0.531 55.886 56.400 0.028 0.000 0.797 65 E CB 1.030 30.740 29.700 0.017 0.000 1.086 65 E HN 0.472 nan 8.360 nan 0.000 0.397 66 I N 5.017 125.622 120.570 0.058 0.000 2.330 66 I HA 0.140 4.310 4.170 0.001 0.000 0.286 66 I C 0.114 176.280 176.117 0.082 0.000 1.025 66 I CA -0.635 60.695 61.300 0.050 0.000 1.197 66 I CB 1.256 39.276 38.000 0.033 0.000 1.358 66 I HN 0.756 nan 8.210 nan 0.000 0.467 67 C N 5.946 125.285 119.300 0.065 0.000 4.235 67 C HA -0.187 4.274 4.460 0.001 0.000 0.301 67 C C 1.592 176.686 174.990 0.173 0.000 1.409 67 C CA 0.655 59.725 59.018 0.086 0.000 2.024 67 C CB -2.299 25.475 27.740 0.056 0.000 1.286 67 C HN 1.335 nan 8.230 nan 0.000 0.746 68 G N 0.135 109.006 108.800 0.118 0.000 2.179 68 G HA2 -0.237 3.724 3.960 0.001 0.000 0.260 68 G HA3 -0.237 3.724 3.960 0.001 0.000 0.260 68 G C -0.318 174.572 174.900 -0.017 0.000 0.977 68 G CA 0.816 45.953 45.100 0.061 0.000 0.641 68 G HN 1.121 nan 8.290 nan 0.000 0.533 69 H N 0.530 119.601 119.070 0.002 0.000 2.489 69 H HA 0.677 5.234 4.556 0.001 0.000 0.343 69 H C 0.522 175.851 175.328 0.002 0.000 1.086 69 H CA 0.372 56.422 56.048 0.002 0.000 1.198 69 H CB 1.308 31.072 29.762 0.003 0.000 1.490 69 H HN 0.576 nan 8.280 nan 0.000 0.504 70 K N 1.607 122.051 120.400 0.073 0.000 2.298 70 K HA 0.759 5.080 4.320 0.001 0.000 0.280 70 K C -0.181 176.452 176.600 0.055 0.000 1.032 70 K CA -0.073 56.241 56.287 0.045 0.000 0.958 70 K CB 0.513 33.022 32.500 0.016 0.000 0.978 70 K HN 0.799 nan 8.250 nan 0.000 0.472 71 A N 1.423 124.268 122.820 0.041 0.000 2.469 71 A HA 0.899 5.220 4.320 0.001 0.000 0.299 71 A C -0.954 176.646 177.584 0.026 0.000 1.098 71 A CA -0.709 51.349 52.037 0.034 0.000 0.737 71 A CB 1.104 20.124 19.000 0.032 0.000 1.312 71 A HN 0.743 nan 8.150 nan 0.000 0.414 72 I N 1.175 121.761 120.570 0.026 0.000 2.529 72 I HA 0.613 4.784 4.170 0.001 0.000 0.284 72 I C 0.315 176.450 176.117 0.030 0.000 1.088 72 I CA -0.137 61.179 61.300 0.026 0.000 1.062 72 I CB 1.982 39.997 38.000 0.025 0.000 1.218 72 I HN 0.952 nan 8.210 nan 0.000 0.442 73 G N 3.122 111.943 108.800 0.035 0.000 2.561 73 G HA2 0.422 4.383 3.960 0.001 0.000 0.310 73 G HA3 0.422 4.383 3.960 0.001 0.000 0.310 73 G C -1.234 173.698 174.900 0.053 0.000 1.292 73 G CA -0.453 44.671 45.100 0.040 0.000 0.811 73 G HN 0.261 nan 8.290 nan 0.000 0.482 74 T N 0.413 115.000 114.554 0.056 0.000 2.851 74 T HA 0.505 4.856 4.350 0.001 0.000 0.298 74 T C -0.143 174.602 174.700 0.075 0.000 0.977 74 T CA 0.046 62.192 62.100 0.076 0.000 1.126 74 T CB 1.226 70.133 68.868 0.066 0.000 0.916 74 T HN 0.498 nan 8.240 nan 0.000 0.529 75 V N 4.125 124.104 119.914 0.109 0.000 2.656 75 V HA 0.632 4.753 4.120 0.001 0.000 0.307 75 V C -0.078 176.109 176.094 0.155 0.000 1.051 75 V CA -0.937 61.419 62.300 0.093 0.000 0.893 75 V CB 1.967 33.821 31.823 0.051 0.000 0.999 75 V HN 0.813 nan 8.190 nan 0.000 0.426 76 V N 2.788 122.767 119.914 0.107 0.000 2.628 76 V HA 0.867 4.988 4.120 0.001 0.000 0.306 76 V C -0.679 175.463 176.094 0.079 0.000 1.045 76 V CA -0.652 61.719 62.300 0.120 0.000 0.905 76 V CB 1.870 33.739 31.823 0.076 0.000 0.997 76 V HN 0.514 nan 8.190 nan 0.000 0.436 77 V N 4.251 124.217 119.914 0.088 0.000 2.448 77 V HA 1.010 5.131 4.120 0.001 0.000 0.295 77 V C 0.699 176.787 176.094 -0.011 0.000 1.025 77 V CA 0.712 63.026 62.300 0.025 0.000 0.859 77 V CB 0.790 32.628 31.823 0.025 0.000 0.988 77 V HN 1.549 nan 8.190 nan 0.000 0.431 78 G N 5.155 113.942 108.800 -0.021 0.000 2.428 78 G HA2 0.485 4.446 3.960 0.001 0.000 0.304 78 G HA3 0.485 4.446 3.960 0.001 0.000 0.304 78 G C -3.273 171.614 174.900 -0.021 0.000 1.303 78 G CA -0.633 44.453 45.100 -0.024 0.000 0.825 78 G HN 0.408 nan 8.290 nan 0.000 0.484 79 P HA 0.249 nan 4.420 nan 0.000 0.252 79 P C -0.214 177.076 177.300 -0.016 0.000 1.727 79 P CA 0.358 63.449 63.100 -0.015 0.000 1.134 79 P CB 0.438 32.133 31.700 -0.009 0.000 1.876 80 T N 3.077 117.619 114.554 -0.019 0.000 2.895 80 T HA 0.401 4.751 4.350 0.001 0.000 0.283 80 T C -1.119 173.569 174.700 -0.020 0.000 1.014 80 T CA -2.267 59.820 62.100 -0.022 0.000 1.037 80 T CB 0.910 69.764 68.868 -0.023 0.000 1.006 80 T HN 0.066 nan 8.240 nan 0.000 0.468 81 P HA 0.067 nan 4.420 nan 0.000 0.219 81 P C 0.249 177.539 177.300 -0.017 0.000 1.146 81 P CA 0.622 63.711 63.100 -0.018 0.000 0.808 81 P CB 0.241 31.930 31.700 -0.019 0.000 0.779 82 V N -0.632 119.271 119.914 -0.019 0.000 3.147 82 V HA 0.267 4.388 4.120 0.001 0.000 0.299 82 V C -1.416 174.666 176.094 -0.019 0.000 1.302 82 V CA -1.121 61.168 62.300 -0.018 0.000 1.015 82 V CB 2.168 33.981 31.823 -0.016 0.000 1.086 82 V HN -0.164 nan 8.190 nan 0.000 0.437 83 N N 4.722 123.410 118.700 -0.019 0.000 2.411 83 N HA 0.281 5.022 4.740 0.001 0.000 0.261 83 N C -0.345 175.155 175.510 -0.017 0.000 1.248 83 N CA 0.536 53.575 53.050 -0.019 0.000 0.885 83 N CB 0.405 38.880 38.487 -0.020 0.000 1.062 83 N HN 0.733 nan 8.380 nan 0.000 0.471 84 I N -0.750 119.809 120.570 -0.017 0.000 2.465 84 I HA 0.458 4.629 4.170 0.001 0.000 0.291 84 I C -0.632 175.477 176.117 -0.013 0.000 1.014 84 I CA -0.995 60.295 61.300 -0.017 0.000 1.093 84 I CB 1.608 39.596 38.000 -0.020 0.000 1.267 84 I HN 0.050 nan 8.210 nan 0.000 0.431 85 I N 5.594 126.156 120.570 -0.013 0.000 2.301 85 I HA 0.427 4.598 4.170 0.001 0.000 0.292 85 I C 0.992 177.102 176.117 -0.011 0.000 1.046 85 I CA 0.143 61.437 61.300 -0.010 0.000 1.282 85 I CB 0.426 38.420 38.000 -0.010 0.000 1.409 85 I HN 0.880 nan 8.210 nan 0.000 0.484 86 G N 5.857 114.652 108.800 -0.008 0.000 2.537 86 G HA2 0.371 4.332 3.960 0.001 0.000 0.297 86 G HA3 0.371 4.332 3.960 0.001 0.000 0.297 86 G C 0.882 175.778 174.900 -0.006 0.000 1.310 86 G CA -0.530 44.565 45.100 -0.009 0.000 1.027 86 G HN 0.567 nan 8.290 nan 0.000 0.505 87 R N 0.137 120.634 120.500 -0.005 0.000 2.152 87 R HA -0.122 4.219 4.340 0.001 0.000 0.232 87 R C 2.424 178.725 176.300 0.002 0.000 1.117 87 R CA 1.313 57.411 56.100 -0.003 0.000 0.981 87 R CB -0.191 30.107 30.300 -0.003 0.000 0.870 87 R HN 0.705 nan 8.270 nan 0.000 0.451 88 N N 1.440 120.144 118.700 0.006 0.000 2.137 88 N HA -0.211 4.530 4.740 0.001 0.000 0.190 88 N C 1.542 177.059 175.510 0.012 0.000 1.017 88 N CA 1.582 54.639 53.050 0.012 0.000 0.859 88 N CB -0.312 38.185 38.487 0.017 0.000 1.002 88 N HN 0.303 nan 8.380 nan 0.000 0.428 89 L N -0.235 120.994 121.223 0.010 0.000 2.357 89 L HA 0.200 4.541 4.340 0.001 0.000 0.211 89 L C 2.495 179.368 176.870 0.004 0.000 1.075 89 L CA 0.028 54.875 54.840 0.011 0.000 0.830 89 L CB -0.200 41.866 42.059 0.011 0.000 0.996 89 L HN 0.001 nan 8.230 nan 0.000 0.467 90 L N 0.270 121.491 121.223 -0.004 0.000 2.079 90 L HA -0.202 4.139 4.340 0.001 0.000 0.210 90 L C 2.863 179.726 176.870 -0.012 0.000 1.081 90 L CA 2.003 56.835 54.840 -0.014 0.000 0.752 90 L CB -1.046 41.002 42.059 -0.017 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 T N -3.246 111.307 114.554 -0.003 0.000 2.788 91 T HA -0.241 4.110 4.350 0.001 0.000 0.268 91 T C 1.772 176.476 174.700 0.007 0.000 1.044 91 T CA 1.121 63.222 62.100 0.001 0.000 1.139 91 T CB -0.331 68.540 68.868 0.005 0.000 0.867 91 T HN 0.388 nan 8.240 nan 0.000 0.454 92 Q N 1.021 120.829 119.800 0.012 0.000 2.124 92 Q HA 0.042 4.383 4.340 0.001 0.000 0.202 92 Q C 2.428 178.448 176.000 0.033 0.000 0.977 92 Q CA 1.551 57.368 55.803 0.023 0.000 0.850 92 Q CB -0.475 28.278 28.738 0.026 0.000 0.901 92 Q HN 0.863 nan 8.270 nan 0.000 0.429 93 I N -3.753 116.831 120.570 0.023 0.000 3.684 93 I HA 0.320 4.491 4.170 0.001 0.000 0.304 93 I C 0.818 176.924 176.117 -0.018 0.000 1.278 93 I CA 0.603 61.920 61.300 0.027 0.000 1.272 93 I CB -0.077 37.917 38.000 -0.009 0.000 1.029 93 I HN 0.168 nan 8.210 nan 0.000 0.458 94 G N 1.313 110.108 108.800 -0.009 0.000 2.149 94 G HA2 -0.295 3.666 3.960 0.001 0.000 0.235 94 G HA3 -0.295 3.666 3.960 0.001 0.000 0.235 94 G C 0.203 175.079 174.900 -0.039 0.000 1.018 94 G CA 0.034 45.126 45.100 -0.013 0.000 0.728 94 G HN 0.585 nan 8.290 nan 0.000 0.508 95 C N 2.168 121.439 119.300 -0.048 0.000 2.585 95 C HA 0.798 5.258 4.460 0.001 0.000 0.406 95 C C 1.172 176.146 174.990 -0.027 0.000 1.312 95 C CA 0.794 59.781 59.018 -0.052 0.000 1.924 95 C CB -0.465 27.241 27.740 -0.057 0.000 2.578 95 C HN 1.074 nan 8.230 nan 0.000 0.580 96 T N 4.598 119.139 114.554 -0.021 0.000 2.901 96 T HA 0.620 4.971 4.350 0.001 0.000 0.293 96 T C -0.814 173.890 174.700 0.006 0.000 1.084 96 T CA -0.816 61.280 62.100 -0.006 0.000 1.008 96 T CB 1.002 69.865 68.868 -0.007 0.000 1.170 96 T HN 0.595 nan 8.240 nan 0.000 0.509 97 L N 2.123 123.364 121.223 0.029 0.000 2.307 97 L HA 0.556 4.897 4.340 0.001 0.000 0.282 97 L C 0.126 177.051 176.870 0.093 0.000 1.051 97 L CA -0.811 54.069 54.840 0.068 0.000 0.804 97 L CB 0.901 43.018 42.059 0.096 0.000 1.197 97 L HN 0.682 nan 8.230 nan 0.000 0.431 98 N N 3.528 122.300 118.700 0.119 0.000 2.310 98 N HA 0.626 5.366 4.740 0.001 0.000 0.292 98 N C -1.245 174.384 175.510 0.198 0.000 1.049 98 N CA -0.343 52.747 53.050 0.067 0.000 0.849 98 N CB 2.823 41.316 38.487 0.009 0.000 1.532 98 N HN 0.391 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.935 119.950 -0.025 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574