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 2oka_1_C DATA FIRST_RESID 4 DATA SEQUENCE AKPEIVITYC TQCQWLLRAA WLAQELLSTF ADDLGKVCLE PGTGGVFRIT DATA SEQUENCE CDGVQVWERK ADGGFPEAKA LKQRVRDRID PQRD 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.578 177.584 -0.010 0.000 1.274 4 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 4 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 5 K N 1.659 122.054 120.400 -0.010 0.000 2.219 5 K HA 0.461 4.782 4.320 0.002 0.000 0.258 5 K C -2.462 174.124 176.600 -0.023 0.000 1.008 5 K CA -1.419 54.859 56.287 -0.015 0.000 0.928 5 K CB 0.188 32.682 32.500 -0.010 0.000 0.983 5 K HN 0.425 nan 8.250 nan 0.000 0.484 6 P HA -0.099 nan 4.420 nan 0.000 0.264 6 P C -1.053 176.222 177.300 -0.042 0.000 1.183 6 P CA 0.382 63.453 63.100 -0.048 0.000 0.763 6 P CB 0.424 32.077 31.700 -0.078 0.000 0.807 7 E N 3.604 123.783 120.200 -0.035 0.000 2.151 7 E HA 0.326 4.677 4.350 0.002 0.000 0.275 7 E C -0.838 175.743 176.600 -0.031 0.000 0.936 7 E CA -0.606 55.778 56.400 -0.026 0.000 0.777 7 E CB 0.599 30.289 29.700 -0.017 0.000 1.108 7 E HN 0.243 nan 8.360 nan 0.000 0.401 8 I N 4.659 125.211 120.570 -0.030 0.000 2.412 8 I HA 0.304 4.475 4.170 0.002 0.000 0.296 8 I C -0.436 175.669 176.117 -0.020 0.000 0.987 8 I CA -0.819 60.462 61.300 -0.032 0.000 1.180 8 I CB 1.519 39.496 38.000 -0.038 0.000 1.340 8 I HN 0.372 nan 8.210 nan 0.000 0.455 9 V N 7.566 127.468 119.914 -0.020 0.000 2.483 9 V HA 0.462 4.583 4.120 0.002 0.000 0.297 9 V C -0.082 175.996 176.094 -0.027 0.000 1.027 9 V CA -0.506 61.787 62.300 -0.012 0.000 0.855 9 V CB 2.382 34.200 31.823 -0.008 0.000 0.995 9 V HN 0.441 nan 8.190 nan 0.000 0.424 10 I N 3.877 124.435 120.570 -0.019 0.000 2.354 10 I HA 0.350 4.521 4.170 0.002 0.000 0.286 10 I C 0.100 176.225 176.117 0.013 0.000 1.007 10 I CA -0.004 61.256 61.300 -0.067 0.000 1.167 10 I CB 1.747 39.703 38.000 -0.073 0.000 1.320 10 I HN 0.523 nan 8.210 nan 0.000 0.458 11 T N 6.327 120.851 114.554 -0.051 0.000 2.743 11 T HA 0.441 4.792 4.350 0.002 0.000 0.292 11 T C -0.749 173.986 174.700 0.059 0.000 0.972 11 T CA -0.286 61.811 62.100 -0.004 0.000 0.967 11 T CB 0.247 69.103 68.868 -0.020 0.000 0.926 11 T HN 0.405 nan 8.240 nan 0.000 0.459 12 Y N 0.128 120.486 120.300 0.097 0.000 2.499 12 Y HA 0.660 5.211 4.550 0.002 0.000 0.347 12 Y C -0.009 176.075 175.900 0.306 0.000 0.987 12 Y CA -1.988 56.316 58.100 0.341 0.000 1.044 12 Y CB 0.372 39.087 38.460 0.424 0.000 1.245 12 Y HN 0.612 nan 8.280 nan 0.000 0.461 13 C N 4.672 124.248 119.300 0.460 0.000 2.624 13 C HA 0.233 4.695 4.460 0.002 0.000 0.397 13 C C 1.769 176.784 174.990 0.043 0.000 1.331 13 C CA 0.731 59.778 59.018 0.048 0.000 1.716 13 C CB -1.142 26.456 27.740 -0.237 0.000 2.452 13 C HN 1.116 nan 8.230 nan 0.000 0.586 14 T N 2.408 116.933 114.554 -0.049 0.000 2.812 14 T HA -0.141 4.210 4.350 0.002 0.000 0.264 14 T C 1.503 176.202 174.700 -0.001 0.000 1.042 14 T CA 1.272 63.414 62.100 0.069 0.000 1.140 14 T CB -0.229 68.642 68.868 0.005 0.000 0.870 14 T HN 0.805 nan 8.240 nan 0.000 0.445 15 Q N 0.358 120.106 119.800 -0.087 0.000 2.291 15 Q HA 0.023 4.364 4.340 0.002 0.000 0.205 15 Q C 2.488 178.380 176.000 -0.181 0.000 0.970 15 Q CA 0.943 56.684 55.803 -0.103 0.000 0.876 15 Q CB -0.870 27.808 28.738 -0.100 0.000 0.935 15 Q HN 0.661 nan 8.270 nan 0.000 0.455 16 C N 0.725 119.805 119.300 -0.367 0.000 2.539 16 C HA 0.042 4.504 4.460 0.002 0.000 0.271 16 C C 0.729 175.448 174.990 -0.451 0.000 1.412 16 C CA -0.321 58.303 59.018 -0.657 0.000 1.729 16 C CB -0.562 26.134 27.740 -1.739 0.000 1.739 16 C HN 0.471 nan 8.230 nan 0.000 0.570 17 Q N -1.258 118.455 119.800 -0.146 0.000 2.478 17 Q HA -0.179 4.162 4.340 0.002 0.000 0.286 17 Q C -0.206 175.954 176.000 0.266 0.000 1.299 17 Q CA 0.741 56.580 55.803 0.060 0.000 0.826 17 Q CB -1.816 26.956 28.738 0.056 0.000 1.199 17 Q HN 0.862 nan 8.270 nan 0.000 0.451 18 W N -0.281 121.108 121.300 0.149 0.000 3.330 18 W HA 0.222 4.882 4.660 0.001 0.000 0.348 18 W C 1.580 178.075 176.519 -0.040 0.000 1.205 18 W CA -0.368 57.040 57.345 0.104 0.000 1.841 18 W CB -0.593 29.039 29.460 0.287 0.000 1.084 18 W HN 0.335 nan 8.180 nan 0.000 0.665 19 L N 0.715 121.950 121.223 0.020 0.000 2.017 19 L HA -0.180 4.161 4.340 0.002 0.000 0.208 19 L C 2.056 178.817 176.870 -0.181 0.000 1.073 19 L CA 1.841 56.424 54.840 -0.429 0.000 0.745 19 L CB -1.039 40.928 42.059 -0.153 0.000 0.894 19 L HN -0.122 nan 8.230 nan 0.000 0.432 20 L N 0.436 121.642 121.223 -0.029 0.000 1.971 20 L HA -0.249 4.092 4.340 0.002 0.000 0.215 20 L C 2.985 179.890 176.870 0.058 0.000 1.072 20 L CA 2.604 57.447 54.840 0.005 0.000 0.758 20 L CB -1.104 40.955 42.059 0.001 0.000 0.889 20 L HN 0.520 nan 8.230 nan 0.000 0.433 21 R N -0.797 119.734 120.500 0.051 0.000 2.152 21 R HA -0.072 4.270 4.340 0.002 0.000 0.232 21 R C 1.995 178.436 176.300 0.235 0.000 1.117 21 R CA 1.301 57.492 56.100 0.153 0.000 0.981 21 R CB -0.795 29.426 30.300 -0.131 0.000 0.870 21 R HN 0.294 nan 8.270 nan 0.000 0.451 22 A N 1.692 124.610 122.820 0.163 0.000 1.898 22 A HA 0.082 4.403 4.320 0.002 0.000 0.216 22 A C 2.495 180.086 177.584 0.012 0.000 1.181 22 A CA 1.346 53.461 52.037 0.129 0.000 0.620 22 A CB -0.591 18.358 19.000 -0.084 0.000 0.819 22 A HN 0.510 nan 8.150 nan 0.000 0.442 23 A N -1.498 121.314 122.820 -0.014 0.000 1.968 23 A HA -0.073 4.248 4.320 0.002 0.000 0.217 23 A C 1.917 179.540 177.584 0.066 0.000 1.169 23 A CA 1.488 53.529 52.037 0.007 0.000 0.638 23 A CB -0.779 18.223 19.000 0.003 0.000 0.812 23 A HN 0.897 nan 8.150 nan 0.000 0.446 24 W N 0.823 122.096 121.300 -0.045 0.000 2.354 24 W HA -0.139 4.522 4.660 0.001 0.000 0.315 24 W C 1.599 178.101 176.519 -0.028 0.000 1.206 24 W CA 1.746 59.066 57.345 -0.043 0.000 1.290 24 W CB -0.680 28.742 29.460 -0.064 0.000 1.152 24 W HN 0.212 nan 8.180 nan 0.000 0.489 25 L N 0.904 121.816 121.223 -0.518 0.000 2.083 25 L HA -0.175 4.166 4.340 0.002 0.000 0.209 25 L C 2.749 179.408 176.870 -0.352 0.000 1.083 25 L CA 1.444 55.870 54.840 -0.690 0.000 0.752 25 L CB -1.357 40.450 42.059 -0.420 0.000 0.899 25 L HN 0.148 nan 8.230 nan 0.000 0.433 26 A N -0.360 122.352 122.820 -0.179 0.000 1.902 26 A HA -0.251 4.070 4.320 0.002 0.000 0.217 26 A C 2.216 179.748 177.584 -0.086 0.000 1.181 26 A CA 1.583 53.562 52.037 -0.096 0.000 0.623 26 A CB -0.429 18.545 19.000 -0.043 0.000 0.818 26 A HN 0.483 nan 8.150 nan 0.000 0.443 27 Q N -0.790 118.958 119.800 -0.088 0.000 2.119 27 Q HA -0.141 4.201 4.340 0.002 0.000 0.201 27 Q C 1.952 177.899 176.000 -0.089 0.000 0.972 27 Q CA 1.148 56.921 55.803 -0.050 0.000 0.847 27 Q CB -0.152 28.590 28.738 0.007 0.000 0.903 27 Q HN 0.593 nan 8.270 nan 0.000 0.433 28 E N 0.882 120.959 120.200 -0.204 0.000 2.058 28 E HA -0.175 4.176 4.350 0.002 0.000 0.194 28 E C 2.100 178.616 176.600 -0.140 0.000 0.997 28 E CA 0.988 57.259 56.400 -0.216 0.000 0.801 28 E CB -0.148 29.291 29.700 -0.434 0.000 0.746 28 E HN 0.391 nan 8.360 nan 0.000 0.450 29 L N 0.231 121.397 121.223 -0.096 0.000 2.027 29 L HA -0.142 4.199 4.340 0.002 0.000 0.206 29 L C 2.640 179.569 176.870 0.099 0.000 1.074 29 L CA 0.758 55.639 54.840 0.068 0.000 0.745 29 L CB -0.437 41.670 42.059 0.081 0.000 0.898 29 L HN 0.096 nan 8.230 nan 0.000 0.433 30 L N -0.289 120.954 121.223 0.034 0.000 2.265 30 L HA -0.162 4.179 4.340 0.002 0.000 0.215 30 L C 2.695 179.570 176.870 0.007 0.000 1.117 30 L CA 1.284 56.146 54.840 0.038 0.000 0.782 30 L CB -0.422 41.647 42.059 0.016 0.000 0.914 30 L HN 0.384 nan 8.230 nan 0.000 0.441 31 S N -2.405 113.275 115.700 -0.034 0.000 2.458 31 S HA -0.103 4.368 4.470 0.002 0.000 0.223 31 S C 1.912 176.444 174.600 -0.114 0.000 1.019 31 S CA 0.791 58.958 58.200 -0.055 0.000 0.937 31 S CB -0.359 62.812 63.200 -0.048 0.000 0.788 31 S HN 0.509 nan 8.310 nan 0.000 0.511 32 T N -1.840 112.585 114.554 -0.215 0.000 3.037 32 T HA 0.306 4.657 4.350 0.002 0.000 0.251 32 T C 0.307 174.679 174.700 -0.547 0.000 1.079 32 T CA -0.107 61.737 62.100 -0.427 0.000 1.067 32 T CB -0.369 68.111 68.868 -0.646 0.000 0.948 32 T HN 0.302 nan 8.240 nan 0.000 0.496 33 F N 0.871 120.804 119.950 -0.027 0.000 2.850 33 F HA 0.729 5.257 4.527 0.002 0.000 0.329 33 F C 1.856 177.645 175.800 -0.019 0.000 1.182 33 F CA -1.149 56.837 58.000 -0.022 0.000 1.270 33 F CB -0.206 38.778 39.000 -0.026 0.000 0.979 33 F HN 0.190 nan 8.300 nan 0.000 0.506 34 A N 0.009 122.885 122.820 0.093 0.000 1.927 34 A HA -0.236 4.085 4.320 0.002 0.000 0.220 34 A C 1.990 179.611 177.584 0.062 0.000 1.185 34 A CA 2.526 54.599 52.037 0.061 0.000 0.639 34 A CB -0.383 18.631 19.000 0.023 0.000 0.820 34 A HN 0.293 nan 8.150 nan 0.000 0.451 35 D N -0.404 120.036 120.400 0.067 0.000 2.249 35 D HA -0.027 4.614 4.640 0.002 0.000 0.205 35 D C 0.804 177.139 176.300 0.059 0.000 0.962 35 D CA 0.910 54.942 54.000 0.053 0.000 0.860 35 D CB -0.256 40.570 40.800 0.044 0.000 0.955 35 D HN 0.487 nan 8.370 nan 0.000 0.505 36 D N -0.072 120.383 120.400 0.092 0.000 2.350 36 D HA 0.025 4.666 4.640 0.002 0.000 0.213 36 D C 0.184 176.493 176.300 0.016 0.000 1.031 36 D CA -0.001 54.033 54.000 0.058 0.000 0.861 36 D CB 1.011 41.859 40.800 0.080 0.000 0.926 36 D HN 0.084 nan 8.370 nan 0.000 0.520 37 L N 0.333 121.579 121.223 0.037 0.000 2.307 37 L HA 0.380 4.721 4.340 0.002 0.000 0.284 37 L C 1.562 178.436 176.870 0.008 0.000 1.023 37 L CA -0.358 54.486 54.840 0.006 0.000 0.810 37 L CB 1.783 43.858 42.059 0.027 0.000 1.231 37 L HN -0.113 nan 8.230 nan 0.000 0.423 38 G N 3.023 111.820 108.800 -0.006 0.000 2.424 38 G HA2 -0.011 3.950 3.960 0.002 0.000 0.214 38 G HA3 -0.011 3.950 3.960 0.002 0.000 0.214 38 G C 0.056 174.957 174.900 0.003 0.000 1.202 38 G CA 0.574 45.673 45.100 -0.002 0.000 0.793 38 G HN 0.634 nan 8.290 nan 0.000 0.534 39 K N -1.623 118.777 120.400 -0.001 0.000 2.622 39 K HA 0.505 4.826 4.320 0.002 0.000 0.273 39 K C -2.162 174.438 176.600 0.000 0.000 0.957 39 K CA -0.855 55.434 56.287 0.004 0.000 0.861 39 K CB 1.738 34.241 32.500 0.005 0.000 1.405 39 K HN -0.095 nan 8.250 nan 0.000 0.406 40 V N 1.664 121.581 119.914 0.005 0.000 2.384 40 V HA 0.373 4.494 4.120 0.002 0.000 0.287 40 V C -0.507 175.593 176.094 0.010 0.000 1.020 40 V CA -0.559 61.742 62.300 0.001 0.000 0.850 40 V CB 1.169 32.991 31.823 -0.001 0.000 0.987 40 V HN 0.881 nan 8.190 nan 0.000 0.436 41 C N 5.908 125.215 119.300 0.012 0.000 2.411 41 C HA 0.670 5.131 4.460 0.002 0.000 0.330 41 C C 0.015 175.036 174.990 0.051 0.000 1.224 41 C CA -0.976 58.060 59.018 0.029 0.000 1.770 41 C CB 0.847 28.601 27.740 0.024 0.000 2.297 41 C HN 0.722 nan 8.230 nan 0.000 0.507 42 L N 2.691 123.968 121.223 0.089 0.000 2.287 42 L HA 0.490 4.831 4.340 0.002 0.000 0.287 42 L C 0.133 177.128 176.870 0.208 0.000 1.022 42 L CA 0.165 55.115 54.840 0.183 0.000 0.814 42 L CB 0.879 43.049 42.059 0.185 0.000 1.217 42 L HN 0.734 nan 8.230 nan 0.000 0.420 43 E N 6.630 126.942 120.200 0.185 0.000 2.145 43 E HA 0.368 4.719 4.350 0.002 0.000 0.262 43 E C -2.509 173.963 176.600 -0.214 0.000 0.883 43 E CA -2.061 54.354 56.400 0.026 0.000 0.748 43 E CB 1.780 31.479 29.700 -0.003 0.000 1.140 43 E HN 0.220 nan 8.360 nan 0.000 0.417 44 P HA 0.115 nan 4.420 nan 0.000 0.268 44 P C -0.307 176.764 177.300 -0.382 0.000 1.204 44 P CA 0.197 62.915 63.100 -0.636 0.000 0.768 44 P CB 1.471 32.998 31.700 -0.287 0.000 0.842 45 G N 1.620 110.180 108.800 -0.400 0.000 3.135 45 G HA2 0.801 4.762 3.960 0.002 0.000 0.278 45 G HA3 0.801 4.762 3.960 0.002 0.000 0.278 45 G C -0.899 173.924 174.900 -0.128 0.000 1.302 45 G CA -0.456 44.537 45.100 -0.179 0.000 0.880 45 G HN 0.647 nan 8.290 nan 0.000 0.574 46 T N -4.913 109.604 114.554 -0.062 0.000 2.754 46 T HA 0.553 4.904 4.350 0.002 0.000 0.296 46 T C 0.762 175.449 174.700 -0.022 0.000 1.205 46 T CA 0.443 62.510 62.100 -0.055 0.000 1.009 46 T CB 1.183 70.022 68.868 -0.049 0.000 1.368 46 T HN 2.417 nan 8.240 nan 0.000 0.509 47 G N -0.185 108.592 108.800 -0.037 0.000 2.371 47 G HA2 0.245 4.206 3.960 0.002 0.000 0.299 47 G HA3 0.245 4.206 3.960 0.002 0.000 0.299 47 G C 1.286 176.207 174.900 0.034 0.000 1.014 47 G CA 0.740 45.835 45.100 -0.009 0.000 1.097 47 G HN 2.500 nan 8.290 nan 0.000 0.512 48 G N -2.405 106.383 108.800 -0.020 0.000 2.233 48 G HA2 -0.001 3.960 3.960 0.002 0.000 0.270 48 G HA3 -0.001 3.960 3.960 0.002 0.000 0.270 48 G C 0.891 176.053 174.900 0.436 0.000 1.011 48 G CA 0.905 46.078 45.100 0.122 0.000 0.762 48 G HN 2.140 nan 8.290 nan 0.000 0.511 49 V N -0.626 119.488 119.914 0.333 0.000 2.686 49 V HA 0.718 4.840 4.120 0.002 0.000 0.295 49 V C -0.114 176.381 176.094 0.669 0.000 1.055 49 V CA -0.082 62.446 62.300 0.381 0.000 1.050 49 V CB 1.199 33.138 31.823 0.193 0.000 0.984 49 V HN 0.720 nan 8.190 nan 0.000 0.482 50 F N 7.174 127.360 119.950 0.392 0.000 3.358 50 F HA 0.550 5.078 4.527 0.001 0.000 0.396 50 F C -0.442 175.538 175.800 0.299 0.000 1.225 50 F CA -0.558 57.686 58.000 0.406 0.000 1.280 50 F CB 0.585 39.829 39.000 0.407 0.000 2.012 50 F HN 0.572 nan 8.300 nan 0.000 0.685 51 R N 4.991 125.475 120.500 -0.027 0.000 2.740 51 R HA 0.844 5.185 4.340 0.002 0.000 0.282 51 R C -1.675 174.580 176.300 -0.074 0.000 0.969 51 R CA -0.631 55.486 56.100 0.028 0.000 0.918 51 R CB 1.730 32.057 30.300 0.044 0.000 1.175 51 R HN 0.579 nan 8.270 nan 0.000 0.464 52 I N 2.760 123.351 120.570 0.034 0.000 2.499 52 I HA 0.326 4.497 4.170 0.002 0.000 0.288 52 I C -0.534 175.603 176.117 0.033 0.000 1.048 52 I CA -0.769 60.533 61.300 0.003 0.000 1.062 52 I CB 2.357 40.372 38.000 0.025 0.000 1.238 52 I HN 0.729 nan 8.210 nan 0.000 0.426 53 T N 1.438 115.993 114.554 0.002 0.000 2.908 53 T HA 0.507 4.858 4.350 0.002 0.000 0.290 53 T C -0.868 173.823 174.700 -0.015 0.000 1.034 53 T CA -0.786 61.314 62.100 -0.000 0.000 1.010 53 T CB 1.935 70.800 68.868 -0.005 0.000 1.068 53 T HN 0.636 nan 8.240 nan 0.000 0.481 54 C N 3.183 122.471 119.300 -0.020 0.000 2.344 54 C HA 0.532 4.993 4.460 0.002 0.000 0.326 54 C C -0.100 174.870 174.990 -0.034 0.000 1.201 54 C CA -0.171 58.824 59.018 -0.039 0.000 1.410 54 C CB -1.430 26.276 27.740 -0.055 0.000 2.070 54 C HN 1.043 nan 8.230 nan 0.000 0.445 55 D N 4.105 124.485 120.400 -0.032 0.000 2.708 55 D HA -0.168 4.474 4.640 0.002 0.000 0.236 55 D C 1.240 177.528 176.300 -0.020 0.000 1.146 55 D CA 2.246 56.230 54.000 -0.026 0.000 0.662 55 D CB -1.127 39.655 40.800 -0.030 0.000 1.059 55 D HN 1.593 nan 8.370 nan 0.000 0.428 56 G N -2.388 106.402 108.800 -0.017 0.000 2.284 56 G HA2 -0.346 3.615 3.960 0.002 0.000 0.247 56 G HA3 -0.346 3.615 3.960 0.002 0.000 0.247 56 G C 0.431 175.324 174.900 -0.011 0.000 1.012 56 G CA 0.203 45.295 45.100 -0.013 0.000 0.618 56 G HN 0.617 nan 8.290 nan 0.000 0.521 57 V N 2.404 122.310 119.914 -0.013 0.000 2.461 57 V HA 0.417 4.538 4.120 0.002 0.000 0.275 57 V C 0.894 176.986 176.094 -0.003 0.000 1.047 57 V CA -0.062 62.231 62.300 -0.010 0.000 0.955 57 V CB 1.602 33.417 31.823 -0.014 0.000 0.988 57 V HN 0.538 nan 8.190 nan 0.000 0.471 58 Q N 3.436 123.236 119.800 -0.000 0.000 2.255 58 Q HA 0.123 4.464 4.340 0.002 0.000 0.280 58 Q C 0.188 176.204 176.000 0.026 0.000 1.068 58 Q CA 0.051 55.861 55.803 0.011 0.000 0.911 58 Q CB 1.065 29.802 28.738 -0.001 0.000 1.157 58 Q HN 0.651 nan 8.270 nan 0.000 0.380 59 V N 5.962 125.916 119.914 0.066 0.000 3.661 59 V HA 0.220 4.342 4.120 0.002 0.000 0.271 59 V C -0.248 175.992 176.094 0.242 0.000 1.315 59 V CA -0.095 62.271 62.300 0.110 0.000 1.072 59 V CB 0.387 32.263 31.823 0.089 0.000 0.830 59 V HN 0.765 nan 8.190 nan 0.000 0.443 60 W N 0.454 121.751 121.300 -0.006 0.000 3.645 60 W HA 0.454 5.115 4.660 0.003 0.000 0.285 60 W C -2.322 174.208 176.519 0.019 0.000 1.266 60 W CA -0.410 56.944 57.345 0.016 0.000 1.212 60 W CB 1.551 31.040 29.460 0.048 0.000 1.306 60 W HN -0.093 nan 8.180 nan 0.000 0.552 61 E N 5.069 125.050 120.200 -0.365 0.000 2.307 61 E HA 0.186 4.538 4.350 0.002 0.000 0.280 61 E C 0.666 177.108 176.600 -0.265 0.000 0.900 61 E CA -0.343 55.987 56.400 -0.117 0.000 0.790 61 E CB 2.154 31.791 29.700 -0.105 0.000 1.261 61 E HN 0.739 nan 8.360 nan 0.000 0.405 62 R N 3.247 123.777 120.500 0.051 0.000 2.168 62 R HA -0.254 4.087 4.340 0.002 0.000 0.242 62 R C 1.493 177.687 176.300 -0.177 0.000 1.123 62 R CA 2.743 58.804 56.100 -0.065 0.000 0.928 62 R CB 0.083 30.360 30.300 -0.038 0.000 0.873 62 R HN 0.425 nan 8.270 nan 0.000 0.434 63 K N -0.558 119.780 120.400 -0.103 0.000 2.002 63 K HA -0.116 4.205 4.320 0.002 0.000 0.209 63 K C 2.206 178.713 176.600 -0.155 0.000 1.048 63 K CA 1.442 57.669 56.287 -0.099 0.000 0.930 63 K CB -0.272 32.203 32.500 -0.042 0.000 0.714 63 K HN 0.309 nan 8.250 nan 0.000 0.438 64 A N 2.053 124.761 122.820 -0.187 0.000 1.892 64 A HA -0.217 4.104 4.320 0.002 0.000 0.218 64 A C 1.520 178.916 177.584 -0.314 0.000 1.188 64 A CA 2.087 53.993 52.037 -0.219 0.000 0.631 64 A CB -0.432 18.438 19.000 -0.217 0.000 0.822 64 A HN 0.265 nan 8.150 nan 0.000 0.447 65 D N -1.036 119.043 120.400 -0.535 0.000 2.339 65 D HA 0.260 4.901 4.640 0.002 0.000 0.217 65 D C 0.933 176.982 176.300 -0.418 0.000 1.050 65 D CA 0.874 54.446 54.000 -0.713 0.000 0.856 65 D CB -0.125 39.620 40.800 -1.757 0.000 0.922 65 D HN 0.617 nan 8.370 nan 0.000 0.518 66 G N 0.931 109.570 108.800 -0.268 0.000 2.370 66 G HA2 0.023 3.984 3.960 0.002 0.000 0.295 66 G HA3 0.023 3.984 3.960 0.002 0.000 0.295 66 G C 0.701 175.558 174.900 -0.071 0.000 1.045 66 G CA 0.394 45.414 45.100 -0.133 0.000 1.199 66 G HN 0.716 nan 8.290 nan 0.000 0.513 67 G N -0.838 107.861 108.800 -0.168 0.000 2.384 67 G HA2 0.334 4.295 3.960 0.002 0.000 0.200 67 G HA3 0.334 4.295 3.960 0.002 0.000 0.200 67 G C -0.388 174.299 174.900 -0.356 0.000 1.205 67 G CA -0.206 44.709 45.100 -0.308 0.000 1.116 67 G HN 1.274 nan 8.290 nan 0.000 0.547 68 F N 2.585 122.609 119.950 0.123 0.000 2.508 68 F HA 0.642 5.171 4.527 0.003 0.000 0.325 68 F C -1.487 174.174 175.800 -0.231 0.000 1.090 68 F CA -1.629 56.314 58.000 -0.095 0.000 0.945 68 F CB 2.048 40.796 39.000 -0.419 0.000 1.156 68 F HN 0.375 nan 8.300 nan 0.000 0.463 69 P HA 0.089 nan 4.420 nan 0.000 0.275 69 P C -0.736 176.398 177.300 -0.277 0.000 1.228 69 P CA -0.234 62.324 63.100 -0.904 0.000 0.786 69 P CB 1.054 31.826 31.700 -1.548 0.000 0.927 70 E N 1.017 121.137 120.200 -0.133 0.000 2.343 70 E HA 0.194 4.545 4.350 0.002 0.000 0.269 70 E C 1.331 177.895 176.600 -0.060 0.000 1.047 70 E CA -0.335 56.078 56.400 0.022 0.000 0.874 70 E CB 1.290 31.020 29.700 0.050 0.000 1.033 70 E HN 0.469 nan 8.360 nan 0.000 0.409 71 A N 3.769 126.586 122.820 -0.005 0.000 1.892 71 A HA -0.267 4.054 4.320 0.002 0.000 0.218 71 A C 2.028 179.569 177.584 -0.072 0.000 1.188 71 A CA 2.160 54.116 52.037 -0.135 0.000 0.631 71 A CB -0.309 18.659 19.000 -0.053 0.000 0.822 71 A HN 0.649 nan 8.150 nan 0.000 0.447 72 K N -0.466 119.928 120.400 -0.009 0.000 2.009 72 K HA -0.131 4.190 4.320 0.002 0.000 0.210 72 K C 2.197 178.808 176.600 0.019 0.000 1.049 72 K CA 1.402 57.693 56.287 0.006 0.000 0.929 72 K CB -0.383 32.131 32.500 0.023 0.000 0.714 72 K HN 0.374 nan 8.250 nan 0.000 0.440 73 A N 1.157 123.989 122.820 0.020 0.000 1.908 73 A HA -0.174 4.147 4.320 0.002 0.000 0.218 73 A C 2.065 179.677 177.584 0.047 0.000 1.181 73 A CA 1.558 53.627 52.037 0.053 0.000 0.627 73 A CB -0.662 18.389 19.000 0.085 0.000 0.818 73 A HN 0.414 nan 8.150 nan 0.000 0.445 74 L N -0.280 120.917 121.223 -0.043 0.000 2.093 74 L HA -0.095 4.246 4.340 0.002 0.000 0.208 74 L C 2.167 179.062 176.870 0.042 0.000 1.085 74 L CA 2.146 56.959 54.840 -0.045 0.000 0.755 74 L CB -0.438 41.509 42.059 -0.187 0.000 0.904 74 L HN 0.341 nan 8.230 nan 0.000 0.435 75 K N -0.960 119.482 120.400 0.069 0.000 2.097 75 K HA -0.168 4.154 4.320 0.002 0.000 0.205 75 K C 2.088 178.835 176.600 0.245 0.000 1.050 75 K CA 1.599 58.023 56.287 0.229 0.000 0.938 75 K CB -0.185 32.384 32.500 0.114 0.000 0.718 75 K HN 0.495 nan 8.250 nan 0.000 0.442 76 Q N 0.405 120.287 119.800 0.137 0.000 2.084 76 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 76 Q C 2.108 178.163 176.000 0.091 0.000 0.978 76 Q CA 1.293 57.165 55.803 0.115 0.000 0.844 76 Q CB -0.012 28.776 28.738 0.085 0.000 0.898 76 Q HN 0.254 nan 8.270 nan 0.000 0.426 77 R N -0.203 120.349 120.500 0.086 0.000 2.115 77 R HA -0.070 4.271 4.340 0.002 0.000 0.230 77 R C 2.222 178.528 176.300 0.010 0.000 1.111 77 R CA 1.105 57.244 56.100 0.065 0.000 0.976 77 R CB -0.140 30.227 30.300 0.112 0.000 0.870 77 R HN 0.118 nan 8.270 nan 0.000 0.445 78 V N 1.291 121.192 119.914 -0.022 0.000 2.488 78 V HA -0.165 3.956 4.120 0.002 0.000 0.246 78 V C 2.569 178.497 176.094 -0.276 0.000 1.046 78 V CA 1.334 63.528 62.300 -0.177 0.000 1.053 78 V CB -0.592 31.064 31.823 -0.279 0.000 0.679 78 V HN 0.300 nan 8.190 nan 0.000 0.458 79 R N 0.791 121.216 120.500 -0.125 0.000 2.070 79 R HA -0.210 4.131 4.340 0.002 0.000 0.233 79 R C 1.884 178.161 176.300 -0.037 0.000 1.137 79 R CA 2.321 58.398 56.100 -0.038 0.000 0.945 79 R CB -0.754 29.663 30.300 0.196 0.000 0.845 79 R HN 0.449 nan 8.270 nan 0.000 0.430 80 D N 0.298 120.694 120.400 -0.006 0.000 2.190 80 D HA -0.169 4.472 4.640 0.002 0.000 0.200 80 D C 2.012 178.295 176.300 -0.028 0.000 0.992 80 D CA 1.220 55.217 54.000 -0.005 0.000 0.854 80 D CB -0.113 40.693 40.800 0.010 0.000 0.936 80 D HN 0.388 nan 8.370 nan 0.000 0.462 81 R N -0.728 119.738 120.500 -0.057 0.000 2.189 81 R HA 0.119 4.461 4.340 0.002 0.000 0.203 81 R C 1.629 177.879 176.300 -0.084 0.000 1.012 81 R CA 0.164 56.226 56.100 -0.063 0.000 1.015 81 R CB 0.319 30.580 30.300 -0.065 0.000 0.938 81 R HN 0.111 nan 8.270 nan 0.000 0.472 82 I N 0.044 120.535 120.570 -0.132 0.000 3.339 82 I HA 0.009 4.180 4.170 0.002 0.000 0.285 82 I C -0.098 175.965 176.117 -0.090 0.000 1.201 82 I CA 0.806 62.019 61.300 -0.145 0.000 1.434 82 I CB 0.571 38.401 38.000 -0.283 0.000 1.152 82 I HN -0.104 nan 8.210 nan 0.000 0.443 83 D N -1.016 119.345 120.400 -0.064 0.000 2.934 83 D HA 0.180 4.821 4.640 0.002 0.000 0.249 83 D C -2.024 174.282 176.300 0.010 0.000 1.293 83 D CA -1.477 52.518 54.000 -0.008 0.000 0.812 83 D CB 0.917 41.737 40.800 0.034 0.000 1.439 83 D HN -0.149 nan 8.370 nan 0.000 0.555 84 P HA -0.197 nan 4.420 nan 0.000 0.222 84 P C -0.039 177.274 177.300 0.022 0.000 1.159 84 P CA 1.571 64.676 63.100 0.008 0.000 0.920 84 P CB 0.074 31.776 31.700 0.003 0.000 0.793 85 Q N -0.001 119.813 119.800 0.022 0.000 2.377 85 Q HA 0.491 4.833 4.340 0.002 0.000 0.249 85 Q C -0.098 175.925 176.000 0.038 0.000 1.005 85 Q CA -0.537 55.282 55.803 0.026 0.000 0.912 85 Q CB 1.292 30.042 28.738 0.019 0.000 1.223 85 Q HN -0.066 nan 8.270 nan 0.000 0.459 86 R N 2.476 123.004 120.500 0.047 0.000 3.170 86 R HA 0.125 4.466 4.340 0.002 0.000 0.257 86 R C -1.904 174.429 176.300 0.054 0.000 1.139 86 R CA -0.190 55.945 56.100 0.059 0.000 1.158 86 R CB 1.479 31.838 30.300 0.098 0.000 1.269 86 R HN 0.915 nan 8.270 nan 0.000 0.459 87 D N 0.000 120.421 120.400 0.036 0.000 6.856 87 D HA 0.000 4.641 4.640 0.002 0.000 0.175 87 D CA 0.000 54.015 54.000 0.025 0.000 0.868 87 D CB 0.000 40.810 40.800 0.016 0.000 0.688 87 D HN 0.000 nan 8.370 nan 0.000 0.683