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_B 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 0.000 177.577 177.584 -0.011 0.000 1.274 4 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 4 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 5 K N 0.999 121.392 120.400 -0.010 0.000 2.336 5 K HA 0.349 4.671 4.320 0.003 0.000 0.262 5 K C -2.401 174.185 176.600 -0.024 0.000 0.992 5 K CA -0.940 55.338 56.287 -0.016 0.000 0.927 5 K CB -0.037 32.456 32.500 -0.010 0.000 0.956 5 K HN 0.425 nan 8.250 nan 0.000 0.495 6 P HA -0.102 nan 4.420 nan 0.000 0.264 6 P C -1.018 176.256 177.300 -0.043 0.000 1.183 6 P CA 0.431 63.501 63.100 -0.049 0.000 0.763 6 P CB 0.430 32.082 31.700 -0.080 0.000 0.807 7 E N 3.636 123.815 120.200 -0.036 0.000 2.151 7 E HA 0.322 4.674 4.350 0.003 0.000 0.275 7 E C -0.853 175.728 176.600 -0.032 0.000 0.936 7 E CA -0.610 55.774 56.400 -0.027 0.000 0.777 7 E CB 0.599 30.288 29.700 -0.018 0.000 1.108 7 E HN 0.239 nan 8.360 nan 0.000 0.401 8 I N 4.790 125.342 120.570 -0.031 0.000 2.359 8 I HA 0.286 4.458 4.170 0.003 0.000 0.294 8 I C -0.409 175.695 176.117 -0.021 0.000 0.987 8 I CA -0.798 60.483 61.300 -0.033 0.000 1.225 8 I CB 1.446 39.422 38.000 -0.039 0.000 1.366 8 I HN 0.370 nan 8.210 nan 0.000 0.466 9 V N 7.662 127.563 119.914 -0.022 0.000 2.487 9 V HA 0.468 4.590 4.120 0.003 0.000 0.298 9 V C -0.008 176.068 176.094 -0.031 0.000 1.028 9 V CA -0.519 61.772 62.300 -0.015 0.000 0.860 9 V CB 2.347 34.164 31.823 -0.010 0.000 0.991 9 V HN 0.436 nan 8.190 nan 0.000 0.427 10 I N 3.918 124.472 120.570 -0.026 0.000 2.354 10 I HA 0.341 4.513 4.170 0.003 0.000 0.286 10 I C 0.097 176.213 176.117 -0.002 0.000 1.007 10 I CA -0.065 61.187 61.300 -0.080 0.000 1.167 10 I CB 1.727 39.673 38.000 -0.089 0.000 1.320 10 I HN 0.522 nan 8.210 nan 0.000 0.458 11 T N 6.222 120.738 114.554 -0.064 0.000 2.744 11 T HA 0.437 4.789 4.350 0.003 0.000 0.291 11 T C -0.707 174.024 174.700 0.052 0.000 0.957 11 T CA -0.277 61.817 62.100 -0.011 0.000 1.002 11 T CB 0.257 69.114 68.868 -0.019 0.000 0.919 11 T HN 0.421 nan 8.240 nan 0.000 0.468 12 Y N 0.049 120.406 120.300 0.094 0.000 2.512 12 Y HA 0.650 5.202 4.550 0.003 0.000 0.348 12 Y C -0.074 176.012 175.900 0.309 0.000 0.990 12 Y CA -1.975 56.330 58.100 0.342 0.000 1.033 12 Y CB 0.396 39.108 38.460 0.419 0.000 1.259 12 Y HN 0.631 nan 8.280 nan 0.000 0.461 13 C N 4.745 124.323 119.300 0.464 0.000 2.555 13 C HA 0.242 4.704 4.460 0.003 0.000 0.385 13 C C 1.769 176.791 174.990 0.054 0.000 1.296 13 C CA 0.731 59.780 59.018 0.052 0.000 1.757 13 C CB -1.114 26.484 27.740 -0.237 0.000 2.445 13 C HN 1.116 nan 8.230 nan 0.000 0.571 14 T N 2.441 116.968 114.554 -0.045 0.000 2.812 14 T HA -0.142 4.210 4.350 0.003 0.000 0.264 14 T C 1.515 176.218 174.700 0.005 0.000 1.042 14 T CA 1.272 63.420 62.100 0.080 0.000 1.140 14 T CB -0.228 68.647 68.868 0.011 0.000 0.870 14 T HN 0.800 nan 8.240 nan 0.000 0.445 15 Q N 0.430 120.180 119.800 -0.084 0.000 2.226 15 Q HA 0.008 4.350 4.340 0.003 0.000 0.204 15 Q C 2.557 178.449 176.000 -0.179 0.000 0.975 15 Q CA 1.054 56.795 55.803 -0.102 0.000 0.866 15 Q CB -0.957 27.720 28.738 -0.102 0.000 0.915 15 Q HN 0.665 nan 8.270 nan 0.000 0.440 16 C N 0.717 119.797 119.300 -0.366 0.000 2.491 16 C HA 0.029 4.491 4.460 0.003 0.000 0.277 16 C C 0.736 175.456 174.990 -0.449 0.000 1.455 16 C CA -0.284 58.341 59.018 -0.656 0.000 1.758 16 C CB -0.577 26.133 27.740 -1.717 0.000 1.745 16 C HN 0.476 nan 8.230 nan 0.000 0.558 17 Q N -1.421 118.293 119.800 -0.144 0.000 2.493 17 Q HA -0.177 4.165 4.340 0.003 0.000 0.278 17 Q C -0.163 176.000 176.000 0.272 0.000 1.216 17 Q CA 0.726 56.568 55.803 0.064 0.000 0.875 17 Q CB -1.843 26.929 28.738 0.057 0.000 1.262 17 Q HN 0.863 nan 8.270 nan 0.000 0.468 18 W N -0.279 121.114 121.300 0.154 0.000 3.316 18 W HA 0.215 4.876 4.660 0.002 0.000 0.327 18 W C 1.620 178.129 176.519 -0.017 0.000 1.232 18 W CA -0.271 57.145 57.345 0.118 0.000 1.805 18 W CB -0.582 29.062 29.460 0.307 0.000 1.090 18 W HN 0.346 nan 8.180 nan 0.000 0.654 19 L N 0.735 121.973 121.223 0.026 0.000 2.012 19 L HA -0.201 4.141 4.340 0.003 0.000 0.210 19 L C 2.081 178.847 176.870 -0.174 0.000 1.073 19 L CA 1.858 56.436 54.840 -0.436 0.000 0.748 19 L CB -1.088 40.861 42.059 -0.183 0.000 0.891 19 L HN -0.118 nan 8.230 nan 0.000 0.431 20 L N 0.419 121.627 121.223 -0.025 0.000 1.956 20 L HA -0.256 4.086 4.340 0.003 0.000 0.216 20 L C 2.990 179.899 176.870 0.065 0.000 1.073 20 L CA 2.632 57.478 54.840 0.009 0.000 0.762 20 L CB -1.121 40.940 42.059 0.002 0.000 0.889 20 L HN 0.533 nan 8.230 nan 0.000 0.433 21 R N -0.773 119.763 120.500 0.061 0.000 2.152 21 R HA -0.082 4.260 4.340 0.003 0.000 0.232 21 R C 1.982 178.437 176.300 0.259 0.000 1.117 21 R CA 1.329 57.526 56.100 0.162 0.000 0.981 21 R CB -0.780 29.446 30.300 -0.124 0.000 0.870 21 R HN 0.303 nan 8.270 nan 0.000 0.451 22 A N 1.662 124.602 122.820 0.199 0.000 1.897 22 A HA 0.090 4.412 4.320 0.003 0.000 0.215 22 A C 2.499 180.104 177.584 0.035 0.000 1.181 22 A CA 1.315 53.455 52.037 0.172 0.000 0.620 22 A CB -0.602 18.389 19.000 -0.016 0.000 0.821 22 A HN 0.511 nan 8.150 nan 0.000 0.443 23 A N -1.476 121.345 122.820 0.002 0.000 1.969 23 A HA -0.086 4.236 4.320 0.003 0.000 0.218 23 A C 1.918 179.547 177.584 0.074 0.000 1.169 23 A CA 1.514 53.560 52.037 0.014 0.000 0.635 23 A CB -0.779 18.224 19.000 0.005 0.000 0.810 23 A HN 0.898 nan 8.150 nan 0.000 0.445 24 W N 0.812 122.090 121.300 -0.037 0.000 2.354 24 W HA -0.131 4.530 4.660 0.002 0.000 0.315 24 W C 1.595 178.100 176.519 -0.023 0.000 1.206 24 W CA 1.744 59.066 57.345 -0.037 0.000 1.290 24 W CB -0.682 28.744 29.460 -0.057 0.000 1.152 24 W HN 0.211 nan 8.180 nan 0.000 0.489 25 L N 0.937 121.858 121.223 -0.503 0.000 2.131 25 L HA -0.161 4.181 4.340 0.003 0.000 0.210 25 L C 2.740 179.405 176.870 -0.341 0.000 1.092 25 L CA 1.381 55.812 54.840 -0.681 0.000 0.759 25 L CB -1.358 40.449 42.059 -0.420 0.000 0.903 25 L HN 0.144 nan 8.230 nan 0.000 0.435 26 A N -0.325 122.392 122.820 -0.172 0.000 1.902 26 A HA -0.246 4.076 4.320 0.003 0.000 0.217 26 A C 2.230 179.764 177.584 -0.083 0.000 1.181 26 A CA 1.547 53.529 52.037 -0.092 0.000 0.623 26 A CB -0.425 18.552 19.000 -0.040 0.000 0.818 26 A HN 0.473 nan 8.150 nan 0.000 0.443 27 Q N -0.751 118.999 119.800 -0.084 0.000 2.119 27 Q HA -0.146 4.196 4.340 0.003 0.000 0.201 27 Q C 1.955 177.902 176.000 -0.088 0.000 0.972 27 Q CA 1.192 56.966 55.803 -0.049 0.000 0.847 27 Q CB -0.155 28.589 28.738 0.010 0.000 0.903 27 Q HN 0.600 nan 8.270 nan 0.000 0.433 28 E N 0.822 120.900 120.200 -0.203 0.000 2.085 28 E HA -0.171 4.181 4.350 0.003 0.000 0.194 28 E C 2.097 178.611 176.600 -0.144 0.000 0.994 28 E CA 0.960 57.230 56.400 -0.217 0.000 0.801 28 E CB -0.125 29.314 29.700 -0.435 0.000 0.743 28 E HN 0.396 nan 8.360 nan 0.000 0.453 29 L N 0.249 121.412 121.223 -0.099 0.000 2.044 29 L HA -0.130 4.212 4.340 0.003 0.000 0.205 29 L C 2.623 179.551 176.870 0.096 0.000 1.075 29 L CA 0.712 55.590 54.840 0.062 0.000 0.747 29 L CB -0.410 41.695 42.059 0.077 0.000 0.903 29 L HN 0.094 nan 8.230 nan 0.000 0.435 30 L N -0.302 120.940 121.223 0.031 0.000 2.265 30 L HA -0.157 4.185 4.340 0.003 0.000 0.215 30 L C 2.676 179.550 176.870 0.006 0.000 1.117 30 L CA 1.275 56.137 54.840 0.036 0.000 0.782 30 L CB -0.396 41.672 42.059 0.015 0.000 0.914 30 L HN 0.384 nan 8.230 nan 0.000 0.441 31 S N -2.476 113.203 115.700 -0.036 0.000 2.458 31 S HA -0.098 4.373 4.470 0.003 0.000 0.223 31 S C 1.890 176.420 174.600 -0.116 0.000 1.019 31 S CA 0.763 58.929 58.200 -0.056 0.000 0.937 31 S CB -0.319 62.852 63.200 -0.049 0.000 0.788 31 S HN 0.504 nan 8.310 nan 0.000 0.511 32 T N -1.843 112.581 114.554 -0.217 0.000 3.037 32 T HA 0.313 4.665 4.350 0.003 0.000 0.251 32 T C 0.254 174.624 174.700 -0.550 0.000 1.079 32 T CA -0.122 61.722 62.100 -0.428 0.000 1.067 32 T CB -0.354 68.126 68.868 -0.645 0.000 0.948 32 T HN 0.291 nan 8.240 nan 0.000 0.496 33 F N 0.887 120.820 119.950 -0.028 0.000 2.850 33 F HA 0.731 5.259 4.527 0.002 0.000 0.329 33 F C 1.825 177.613 175.800 -0.020 0.000 1.182 33 F CA -1.194 56.792 58.000 -0.023 0.000 1.270 33 F CB -0.191 38.792 39.000 -0.027 0.000 0.979 33 F HN 0.190 nan 8.300 nan 0.000 0.506 34 A N 0.000 122.875 122.820 0.091 0.000 1.927 34 A HA -0.236 4.086 4.320 0.003 0.000 0.220 34 A C 2.001 179.622 177.584 0.063 0.000 1.185 34 A CA 2.539 54.612 52.037 0.060 0.000 0.639 34 A CB -0.381 18.632 19.000 0.022 0.000 0.820 34 A HN 0.295 nan 8.150 nan 0.000 0.451 35 D N -0.384 120.056 120.400 0.067 0.000 2.249 35 D HA -0.028 4.614 4.640 0.003 0.000 0.205 35 D C 0.779 177.114 176.300 0.058 0.000 0.962 35 D CA 0.923 54.956 54.000 0.053 0.000 0.860 35 D CB -0.259 40.567 40.800 0.044 0.000 0.955 35 D HN 0.489 nan 8.370 nan 0.000 0.505 36 D N -0.070 120.385 120.400 0.092 0.000 2.339 36 D HA 0.026 4.668 4.640 0.003 0.000 0.217 36 D C 0.190 176.499 176.300 0.014 0.000 1.050 36 D CA -0.015 54.019 54.000 0.056 0.000 0.856 36 D CB 1.007 41.853 40.800 0.077 0.000 0.922 36 D HN 0.083 nan 8.370 nan 0.000 0.518 37 L N 0.326 121.570 121.223 0.036 0.000 2.317 37 L HA 0.387 4.728 4.340 0.003 0.000 0.281 37 L C 1.561 178.435 176.870 0.007 0.000 1.024 37 L CA -0.367 54.476 54.840 0.005 0.000 0.810 37 L CB 1.783 43.857 42.059 0.026 0.000 1.240 37 L HN -0.109 nan 8.230 nan 0.000 0.427 38 G N 2.971 111.767 108.800 -0.007 0.000 2.424 38 G HA2 -0.003 3.959 3.960 0.003 0.000 0.214 38 G HA3 -0.003 3.959 3.960 0.003 0.000 0.214 38 G C 0.040 174.941 174.900 0.002 0.000 1.202 38 G CA 0.569 45.667 45.100 -0.003 0.000 0.793 38 G HN 0.637 nan 8.290 nan 0.000 0.534 39 K N -1.642 118.757 120.400 -0.001 0.000 2.622 39 K HA 0.502 4.824 4.320 0.003 0.000 0.273 39 K C -2.152 174.448 176.600 -0.000 0.000 0.957 39 K CA -0.864 55.425 56.287 0.003 0.000 0.861 39 K CB 1.713 34.216 32.500 0.005 0.000 1.405 39 K HN -0.099 nan 8.250 nan 0.000 0.406 40 V N 1.680 121.597 119.914 0.004 0.000 2.384 40 V HA 0.369 4.491 4.120 0.003 0.000 0.287 40 V C -0.501 175.598 176.094 0.008 0.000 1.020 40 V CA -0.550 61.750 62.300 0.000 0.000 0.850 40 V CB 1.125 32.947 31.823 -0.001 0.000 0.987 40 V HN 0.877 nan 8.190 nan 0.000 0.436 41 C N 5.919 125.225 119.300 0.010 0.000 2.411 41 C HA 0.671 5.133 4.460 0.003 0.000 0.330 41 C C 0.018 175.037 174.990 0.048 0.000 1.224 41 C CA -0.983 58.052 59.018 0.027 0.000 1.770 41 C CB 0.860 28.614 27.740 0.023 0.000 2.297 41 C HN 0.720 nan 8.230 nan 0.000 0.507 42 L N 2.627 123.901 121.223 0.086 0.000 2.287 42 L HA 0.488 4.830 4.340 0.003 0.000 0.287 42 L C 0.128 177.122 176.870 0.206 0.000 1.022 42 L CA 0.159 55.104 54.840 0.176 0.000 0.814 42 L CB 0.901 43.064 42.059 0.173 0.000 1.217 42 L HN 0.735 nan 8.230 nan 0.000 0.420 43 E N 6.585 126.896 120.200 0.186 0.000 2.141 43 E HA 0.360 4.712 4.350 0.003 0.000 0.259 43 E C -2.491 173.992 176.600 -0.195 0.000 0.883 43 E CA -2.061 54.358 56.400 0.032 0.000 0.744 43 E CB 1.701 31.401 29.700 -0.000 0.000 1.150 43 E HN 0.221 nan 8.360 nan 0.000 0.420 44 P HA 0.090 nan 4.420 nan 0.000 0.265 44 P C -0.286 176.782 177.300 -0.386 0.000 1.193 44 P CA 0.233 62.952 63.100 -0.635 0.000 0.765 44 P CB 1.413 32.941 31.700 -0.286 0.000 0.823 45 G N 1.676 110.229 108.800 -0.411 0.000 3.135 45 G HA2 0.810 4.772 3.960 0.003 0.000 0.278 45 G HA3 0.810 4.772 3.960 0.003 0.000 0.278 45 G C -0.863 173.959 174.900 -0.131 0.000 1.302 45 G CA -0.435 44.556 45.100 -0.182 0.000 0.880 45 G HN 0.651 nan 8.290 nan 0.000 0.574 46 T N -5.049 109.467 114.554 -0.063 0.000 2.681 46 T HA 0.543 4.895 4.350 0.003 0.000 0.296 46 T C 0.747 175.433 174.700 -0.023 0.000 1.157 46 T CA 0.477 62.542 62.100 -0.057 0.000 1.025 46 T CB 1.149 69.986 68.868 -0.051 0.000 1.441 46 T HN 2.415 nan 8.240 nan 0.000 0.504 47 G N -0.171 108.606 108.800 -0.039 0.000 2.371 47 G HA2 0.249 4.210 3.960 0.003 0.000 0.299 47 G HA3 0.249 4.210 3.960 0.003 0.000 0.299 47 G C 1.303 176.222 174.900 0.031 0.000 1.014 47 G CA 0.779 45.873 45.100 -0.011 0.000 1.097 47 G HN 2.518 nan 8.290 nan 0.000 0.512 48 G N -2.396 106.389 108.800 -0.024 0.000 2.203 48 G HA2 -0.005 3.957 3.960 0.003 0.000 0.263 48 G HA3 -0.005 3.957 3.960 0.003 0.000 0.263 48 G C 0.854 176.016 174.900 0.437 0.000 1.012 48 G CA 0.844 46.014 45.100 0.116 0.000 0.749 48 G HN 2.097 nan 8.290 nan 0.000 0.512 49 V N -0.528 119.592 119.914 0.343 0.000 2.614 49 V HA 0.698 4.820 4.120 0.003 0.000 0.291 49 V C -0.126 176.388 176.094 0.699 0.000 1.049 49 V CA -0.119 62.420 62.300 0.398 0.000 1.038 49 V CB 1.148 33.094 31.823 0.205 0.000 0.980 49 V HN 0.614 nan 8.190 nan 0.000 0.481 50 F N 7.276 127.459 119.950 0.389 0.000 3.228 50 F HA 0.556 5.084 4.527 0.003 0.000 0.385 50 F C -0.291 175.679 175.800 0.285 0.000 1.247 50 F CA -0.527 57.704 58.000 0.384 0.000 1.211 50 F CB 0.658 39.859 39.000 0.335 0.000 1.719 50 F HN 0.495 nan 8.300 nan 0.000 0.630 51 R N 5.055 125.551 120.500 -0.007 0.000 2.740 51 R HA 0.813 5.155 4.340 0.003 0.000 0.282 51 R C -1.496 174.764 176.300 -0.066 0.000 0.969 51 R CA -0.714 55.408 56.100 0.036 0.000 0.918 51 R CB 1.824 32.150 30.300 0.042 0.000 1.175 51 R HN 0.582 nan 8.270 nan 0.000 0.464 52 I N 2.627 123.221 120.570 0.040 0.000 2.499 52 I HA 0.303 4.475 4.170 0.003 0.000 0.288 52 I C -0.424 175.713 176.117 0.034 0.000 1.048 52 I CA -0.729 60.573 61.300 0.004 0.000 1.062 52 I CB 2.340 40.352 38.000 0.021 0.000 1.238 52 I HN 0.686 nan 8.210 nan 0.000 0.426 53 T N 1.429 115.984 114.554 0.002 0.000 2.908 53 T HA 0.501 4.853 4.350 0.003 0.000 0.290 53 T C -0.870 173.821 174.700 -0.015 0.000 1.034 53 T CA -0.780 61.321 62.100 0.001 0.000 1.010 53 T CB 1.958 70.823 68.868 -0.004 0.000 1.068 53 T HN 0.630 nan 8.240 nan 0.000 0.481 54 C N 3.126 122.414 119.300 -0.020 0.000 2.316 54 C HA 0.533 4.995 4.460 0.003 0.000 0.324 54 C C -0.083 174.887 174.990 -0.034 0.000 1.226 54 C CA -0.151 58.843 59.018 -0.039 0.000 1.450 54 C CB -1.440 26.267 27.740 -0.055 0.000 2.123 54 C HN 1.044 nan 8.230 nan 0.000 0.454 55 D N 4.074 124.454 120.400 -0.032 0.000 2.708 55 D HA -0.169 4.473 4.640 0.003 0.000 0.236 55 D C 1.238 177.526 176.300 -0.020 0.000 1.146 55 D CA 2.240 56.224 54.000 -0.026 0.000 0.662 55 D CB -1.127 39.654 40.800 -0.030 0.000 1.059 55 D HN 1.575 nan 8.370 nan 0.000 0.428 56 G N -2.371 106.419 108.800 -0.016 0.000 2.284 56 G HA2 -0.350 3.612 3.960 0.003 0.000 0.247 56 G HA3 -0.350 3.612 3.960 0.003 0.000 0.247 56 G C 0.436 175.330 174.900 -0.010 0.000 1.012 56 G CA 0.203 45.295 45.100 -0.012 0.000 0.618 56 G HN 0.623 nan 8.290 nan 0.000 0.521 57 V N 2.478 122.385 119.914 -0.012 0.000 2.432 57 V HA 0.404 4.526 4.120 0.003 0.000 0.271 57 V C 0.915 177.008 176.094 -0.001 0.000 1.046 57 V CA 0.004 62.299 62.300 -0.009 0.000 0.945 57 V CB 1.569 33.385 31.823 -0.012 0.000 0.992 57 V HN 0.549 nan 8.190 nan 0.000 0.471 58 Q N 3.540 123.341 119.800 0.003 0.000 2.255 58 Q HA 0.106 4.448 4.340 0.003 0.000 0.280 58 Q C 0.192 176.211 176.000 0.032 0.000 1.068 58 Q CA 0.074 55.886 55.803 0.016 0.000 0.911 58 Q CB 1.021 29.761 28.738 0.004 0.000 1.157 58 Q HN 0.650 nan 8.270 nan 0.000 0.380 59 V N 5.974 125.932 119.914 0.073 0.000 3.645 59 V HA 0.225 4.347 4.120 0.003 0.000 0.275 59 V C -0.231 176.020 176.094 0.260 0.000 1.356 59 V CA -0.129 62.241 62.300 0.117 0.000 1.051 59 V CB 0.319 32.196 31.823 0.090 0.000 0.828 59 V HN 0.769 nan 8.190 nan 0.000 0.441 60 W N 0.451 121.746 121.300 -0.008 0.000 3.700 60 W HA 0.447 5.110 4.660 0.004 0.000 0.279 60 W C -2.357 174.171 176.519 0.015 0.000 1.270 60 W CA -0.405 56.948 57.345 0.012 0.000 1.216 60 W CB 1.511 30.996 29.460 0.042 0.000 1.292 60 W HN -0.088 nan 8.180 nan 0.000 0.557 61 E N 5.038 125.037 120.200 -0.334 0.000 2.307 61 E HA 0.184 4.536 4.350 0.003 0.000 0.280 61 E C 0.656 177.092 176.600 -0.274 0.000 0.900 61 E CA -0.341 55.993 56.400 -0.110 0.000 0.790 61 E CB 2.145 31.786 29.700 -0.098 0.000 1.261 61 E HN 0.736 nan 8.360 nan 0.000 0.405 62 R N 3.310 123.823 120.500 0.021 0.000 2.168 62 R HA -0.254 4.088 4.340 0.003 0.000 0.242 62 R C 1.489 177.672 176.300 -0.195 0.000 1.123 62 R CA 2.723 58.765 56.100 -0.097 0.000 0.928 62 R CB 0.081 30.346 30.300 -0.057 0.000 0.873 62 R HN 0.426 nan 8.270 nan 0.000 0.434 63 K N -0.533 119.800 120.400 -0.112 0.000 1.985 63 K HA -0.125 4.197 4.320 0.003 0.000 0.210 63 K C 2.207 178.710 176.600 -0.162 0.000 1.047 63 K CA 1.479 57.703 56.287 -0.104 0.000 0.932 63 K CB -0.287 32.185 32.500 -0.045 0.000 0.716 63 K HN 0.317 nan 8.250 nan 0.000 0.439 64 A N 2.035 124.740 122.820 -0.192 0.000 1.892 64 A HA -0.222 4.100 4.320 0.003 0.000 0.218 64 A C 1.528 178.920 177.584 -0.319 0.000 1.188 64 A CA 2.129 54.033 52.037 -0.222 0.000 0.631 64 A CB -0.450 18.420 19.000 -0.217 0.000 0.822 64 A HN 0.272 nan 8.150 nan 0.000 0.447 65 D N -1.066 119.006 120.400 -0.546 0.000 2.339 65 D HA 0.263 4.905 4.640 0.003 0.000 0.217 65 D C 0.935 176.962 176.300 -0.455 0.000 1.050 65 D CA 0.886 54.448 54.000 -0.730 0.000 0.856 65 D CB -0.125 39.620 40.800 -1.759 0.000 0.922 65 D HN 0.625 nan 8.370 nan 0.000 0.518 66 G N 0.920 109.542 108.800 -0.296 0.000 2.392 66 G HA2 0.037 3.999 3.960 0.003 0.000 0.290 66 G HA3 0.037 3.999 3.960 0.003 0.000 0.290 66 G C 0.689 175.533 174.900 -0.094 0.000 1.032 66 G CA 0.385 45.393 45.100 -0.154 0.000 1.269 66 G HN 0.713 nan 8.290 nan 0.000 0.511 67 G N -0.771 107.915 108.800 -0.189 0.000 2.378 67 G HA2 0.333 4.295 3.960 0.003 0.000 0.198 67 G HA3 0.333 4.295 3.960 0.003 0.000 0.198 67 G C -0.371 174.300 174.900 -0.381 0.000 1.223 67 G CA -0.215 44.692 45.100 -0.321 0.000 1.088 67 G HN 1.294 nan 8.290 nan 0.000 0.530 68 F N 2.626 122.655 119.950 0.132 0.000 2.480 68 F HA 0.631 5.160 4.527 0.004 0.000 0.329 68 F C -1.333 174.377 175.800 -0.150 0.000 1.091 68 F CA -1.656 56.306 58.000 -0.064 0.000 0.972 68 F CB 1.831 40.591 39.000 -0.400 0.000 1.150 68 F HN 0.374 nan 8.300 nan 0.000 0.467 69 P HA 0.081 nan 4.420 nan 0.000 0.271 69 P C -0.717 176.421 177.300 -0.269 0.000 1.218 69 P CA -0.227 62.338 63.100 -0.892 0.000 0.780 69 P CB 1.070 31.799 31.700 -1.619 0.000 0.901 70 E N 0.889 121.013 120.200 -0.127 0.000 2.343 70 E HA 0.210 4.561 4.350 0.003 0.000 0.269 70 E C 1.318 177.878 176.600 -0.066 0.000 1.047 70 E CA -0.387 56.028 56.400 0.026 0.000 0.874 70 E CB 1.352 31.085 29.700 0.055 0.000 1.033 70 E HN 0.465 nan 8.360 nan 0.000 0.409 71 A N 3.691 126.502 122.820 -0.015 0.000 1.892 71 A HA -0.271 4.051 4.320 0.003 0.000 0.218 71 A C 2.027 179.562 177.584 -0.082 0.000 1.188 71 A CA 2.202 54.149 52.037 -0.149 0.000 0.631 71 A CB -0.327 18.632 19.000 -0.068 0.000 0.822 71 A HN 0.655 nan 8.150 nan 0.000 0.447 72 K N -0.462 119.929 120.400 -0.015 0.000 2.032 72 K HA -0.137 4.185 4.320 0.003 0.000 0.209 72 K C 2.193 178.800 176.600 0.013 0.000 1.048 72 K CA 1.435 57.723 56.287 0.001 0.000 0.927 72 K CB -0.391 32.121 32.500 0.020 0.000 0.712 72 K HN 0.374 nan 8.250 nan 0.000 0.441 73 A N 1.193 124.021 122.820 0.013 0.000 1.883 73 A HA -0.179 4.142 4.320 0.003 0.000 0.217 73 A C 2.074 179.679 177.584 0.035 0.000 1.186 73 A CA 1.608 53.672 52.037 0.046 0.000 0.624 73 A CB -0.702 18.344 19.000 0.077 0.000 0.822 73 A HN 0.417 nan 8.150 nan 0.000 0.444 74 L N -0.232 120.955 121.223 -0.060 0.000 2.093 74 L HA -0.110 4.232 4.340 0.003 0.000 0.208 74 L C 2.180 179.068 176.870 0.029 0.000 1.085 74 L CA 2.191 56.991 54.840 -0.065 0.000 0.755 74 L CB -0.473 41.460 42.059 -0.210 0.000 0.904 74 L HN 0.353 nan 8.230 nan 0.000 0.435 75 K N -0.945 119.490 120.400 0.058 0.000 2.097 75 K HA -0.177 4.145 4.320 0.003 0.000 0.205 75 K C 2.089 178.829 176.600 0.235 0.000 1.050 75 K CA 1.662 58.080 56.287 0.218 0.000 0.938 75 K CB -0.205 32.357 32.500 0.103 0.000 0.718 75 K HN 0.495 nan 8.250 nan 0.000 0.442 76 Q N 0.426 120.304 119.800 0.129 0.000 2.084 76 Q HA -0.119 4.223 4.340 0.003 0.000 0.202 76 Q C 2.102 178.155 176.000 0.089 0.000 0.978 76 Q CA 1.330 57.200 55.803 0.111 0.000 0.844 76 Q CB -0.026 28.761 28.738 0.081 0.000 0.898 76 Q HN 0.256 nan 8.270 nan 0.000 0.426 77 R N -0.232 120.318 120.500 0.083 0.000 2.115 77 R HA -0.066 4.276 4.340 0.003 0.000 0.230 77 R C 2.201 178.507 176.300 0.009 0.000 1.111 77 R CA 1.070 57.208 56.100 0.063 0.000 0.976 77 R CB -0.109 30.255 30.300 0.108 0.000 0.870 77 R HN 0.117 nan 8.270 nan 0.000 0.445 78 V N 1.255 121.157 119.914 -0.021 0.000 2.488 78 V HA -0.156 3.966 4.120 0.003 0.000 0.246 78 V C 2.560 178.491 176.094 -0.271 0.000 1.046 78 V CA 1.292 63.489 62.300 -0.173 0.000 1.053 78 V CB -0.573 31.086 31.823 -0.274 0.000 0.679 78 V HN 0.295 nan 8.190 nan 0.000 0.458 79 R N 0.792 121.221 120.500 -0.118 0.000 2.070 79 R HA -0.210 4.132 4.340 0.003 0.000 0.233 79 R C 1.867 178.145 176.300 -0.036 0.000 1.137 79 R CA 2.307 58.386 56.100 -0.034 0.000 0.945 79 R CB -0.740 29.680 30.300 0.200 0.000 0.845 79 R HN 0.441 nan 8.270 nan 0.000 0.430 80 D N 0.307 120.703 120.400 -0.006 0.000 2.190 80 D HA -0.163 4.479 4.640 0.003 0.000 0.200 80 D C 2.007 178.290 176.300 -0.029 0.000 0.992 80 D CA 1.212 55.209 54.000 -0.005 0.000 0.854 80 D CB -0.103 40.703 40.800 0.010 0.000 0.936 80 D HN 0.384 nan 8.370 nan 0.000 0.462 81 R N -0.734 119.732 120.500 -0.057 0.000 2.189 81 R HA 0.125 4.467 4.340 0.003 0.000 0.203 81 R C 1.576 177.825 176.300 -0.085 0.000 1.012 81 R CA 0.169 56.231 56.100 -0.063 0.000 1.015 81 R CB 0.342 30.603 30.300 -0.065 0.000 0.938 81 R HN 0.112 nan 8.270 nan 0.000 0.472 82 I N 0.015 120.505 120.570 -0.133 0.000 3.526 82 I HA 0.017 4.189 4.170 0.003 0.000 0.294 82 I C -0.126 175.935 176.117 -0.093 0.000 1.229 82 I CA 0.766 61.978 61.300 -0.148 0.000 1.408 82 I CB 0.611 38.440 38.000 -0.286 0.000 1.127 82 I HN -0.106 nan 8.210 nan 0.000 0.439 83 D N -1.022 119.338 120.400 -0.066 0.000 2.934 83 D HA 0.175 4.817 4.640 0.003 0.000 0.249 83 D C -2.025 174.280 176.300 0.009 0.000 1.293 83 D CA -1.422 52.573 54.000 -0.010 0.000 0.812 83 D CB 0.905 41.724 40.800 0.032 0.000 1.439 83 D HN -0.148 nan 8.370 nan 0.000 0.555 84 P HA -0.196 nan 4.420 nan 0.000 0.222 84 P C -0.027 177.286 177.300 0.021 0.000 1.159 84 P CA 1.568 64.673 63.100 0.008 0.000 0.920 84 P CB 0.078 31.780 31.700 0.003 0.000 0.793 85 Q N 0.134 119.947 119.800 0.022 0.000 2.377 85 Q HA 0.490 4.832 4.340 0.003 0.000 0.249 85 Q C -0.050 175.973 176.000 0.037 0.000 1.005 85 Q CA -0.484 55.334 55.803 0.026 0.000 0.912 85 Q CB 1.289 30.038 28.738 0.019 0.000 1.223 85 Q HN -0.040 nan 8.270 nan 0.000 0.459 86 R N 2.378 122.905 120.500 0.046 0.000 2.907 86 R HA 0.156 4.498 4.340 0.003 0.000 0.246 86 R C -1.817 174.516 176.300 0.055 0.000 1.082 86 R CA -0.220 55.915 56.100 0.058 0.000 1.003 86 R CB 1.474 31.831 30.300 0.095 0.000 1.261 86 R HN 0.784 nan 8.270 nan 0.000 0.474 87 D N 0.000 120.422 120.400 0.037 0.000 6.856 87 D HA 0.000 4.642 4.640 0.003 0.000 0.175 87 D CA 0.000 54.015 54.000 0.026 0.000 0.868 87 D CB 0.000 40.809 40.800 0.014 0.000 0.688 87 D HN 0.000 nan 8.370 nan 0.000 0.683