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 2v76_1_C DATA FIRST_RESID 5 DATA SEQUENCE SQFWVTVQRT EAAERCGLHG SYVLRVEAER LTLLTVGAQS QILEPLLSWP DATA SEQUENCE YTLLRRYGRD KVMFSFEAGR RCPSGPGTFT FQTAQGNDIF QAVETAIHRQ DATA SEQUENCE KA 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.356 174.600 -0.407 0.000 1.055 5 S CA 0.000 58.053 58.200 -0.245 0.000 1.107 5 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 6 Q N 1.477 120.824 119.800 -0.754 0.000 2.375 6 Q HA 0.741 5.080 4.340 -0.002 0.000 0.271 6 Q C -1.629 173.750 176.000 -1.034 0.000 1.074 6 Q CA -0.628 54.779 55.803 -0.659 0.000 0.808 6 Q CB 2.173 30.641 28.738 -0.451 0.000 1.327 6 Q HN 0.595 nan 8.270 nan 0.000 0.441 7 F N 0.020 119.835 119.950 -0.226 0.000 2.581 7 F HA 0.375 4.901 4.527 -0.001 0.000 0.311 7 F C -0.975 174.726 175.800 -0.165 0.000 1.113 7 F CA -0.792 57.120 58.000 -0.147 0.000 0.935 7 F CB 1.217 40.160 39.000 -0.094 0.000 1.232 7 F HN 0.482 nan 8.300 nan 0.000 0.445 8 W N 3.726 125.126 121.300 0.166 0.000 2.266 8 W HA 0.577 5.236 4.660 -0.002 0.000 0.317 8 W C -0.275 176.341 176.519 0.162 0.000 1.310 8 W CA -0.455 56.967 57.345 0.129 0.000 1.207 8 W CB 1.195 30.709 29.460 0.089 0.000 1.199 8 W HN 0.385 nan 8.180 nan 0.000 0.544 9 V N 0.428 120.614 119.914 0.452 0.000 3.160 9 V HA 0.776 4.895 4.120 -0.002 0.000 0.310 9 V C -0.560 175.810 176.094 0.460 0.000 1.181 9 V CA -1.022 61.513 62.300 0.392 0.000 1.047 9 V CB 1.908 33.905 31.823 0.289 0.000 1.068 9 V HN 0.322 nan 8.190 nan 0.000 0.441 10 T N 1.607 116.426 114.554 0.443 0.000 2.812 10 T HA 0.531 4.880 4.350 -0.002 0.000 0.282 10 T C -0.532 174.435 174.700 0.446 0.000 0.990 10 T CA -0.266 62.074 62.100 0.400 0.000 0.960 10 T CB 1.520 70.534 68.868 0.244 0.000 0.948 10 T HN 0.958 nan 8.240 nan 0.000 0.438 11 V N 3.749 123.951 119.914 0.480 0.000 2.686 11 V HA 0.331 4.450 4.120 -0.002 0.000 0.295 11 V C 0.180 176.309 176.094 0.058 0.000 1.055 11 V CA -0.061 62.383 62.300 0.239 0.000 1.050 11 V CB 1.397 33.379 31.823 0.265 0.000 0.984 11 V HN 0.933 nan 8.190 nan 0.000 0.482 12 Q N 5.028 124.759 119.800 -0.115 0.000 2.215 12 Q HA 0.414 4.753 4.340 -0.002 0.000 0.256 12 Q C 0.026 175.941 176.000 -0.141 0.000 0.972 12 Q CA -0.799 54.949 55.803 -0.091 0.000 0.889 12 Q CB 0.996 29.666 28.738 -0.113 0.000 1.281 12 Q HN 0.792 nan 8.270 nan 0.000 0.456 13 R N 1.788 122.237 120.500 -0.086 0.000 2.404 13 R HA 0.124 4.463 4.340 -0.002 0.000 0.315 13 R C -0.951 175.252 176.300 -0.161 0.000 1.032 13 R CA 0.738 56.780 56.100 -0.098 0.000 0.992 13 R CB 0.021 30.300 30.300 -0.036 0.000 0.959 13 R HN 0.785 nan 8.270 nan 0.000 0.428 14 T N -0.866 113.552 114.554 -0.227 0.000 2.838 14 T HA 0.131 4.480 4.350 -0.002 0.000 0.292 14 T C 0.822 175.372 174.700 -0.250 0.000 1.113 14 T CA -0.942 61.001 62.100 -0.260 0.000 1.008 14 T CB 1.558 70.194 68.868 -0.388 0.000 1.259 14 T HN 0.655 nan 8.240 nan 0.000 0.520 15 E N 0.357 120.420 120.200 -0.227 0.000 2.051 15 E HA -0.151 4.197 4.350 -0.002 0.000 0.192 15 E C 2.220 178.687 176.600 -0.222 0.000 0.991 15 E CA 1.441 57.735 56.400 -0.177 0.000 0.799 15 E CB -0.518 29.102 29.700 -0.134 0.000 0.748 15 E HN 0.742 nan 8.360 nan 0.000 0.449 16 A N 1.167 123.764 122.820 -0.373 0.000 1.933 16 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 16 A C 2.386 179.721 177.584 -0.414 0.000 1.175 16 A CA 1.806 53.574 52.037 -0.448 0.000 0.628 16 A CB -0.718 17.770 19.000 -0.852 0.000 0.814 16 A HN 0.431 nan 8.150 nan 0.000 0.444 17 A N -0.199 122.298 122.820 -0.539 0.000 1.902 17 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 17 A C 1.938 179.432 177.584 -0.150 0.000 1.181 17 A CA 1.563 53.452 52.037 -0.246 0.000 0.623 17 A CB -0.511 18.313 19.000 -0.294 0.000 0.818 17 A HN 0.622 nan 8.150 nan 0.000 0.443 18 E N -0.753 119.355 120.200 -0.155 0.000 2.051 18 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 18 E C 2.308 178.902 176.600 -0.010 0.000 0.991 18 E CA 1.244 57.602 56.400 -0.070 0.000 0.799 18 E CB -0.219 29.462 29.700 -0.032 0.000 0.748 18 E HN 0.617 nan 8.360 nan 0.000 0.449 19 R N 0.555 121.044 120.500 -0.018 0.000 2.091 19 R HA -0.142 4.197 4.340 -0.002 0.000 0.238 19 R C 1.910 178.246 176.300 0.060 0.000 1.136 19 R CA 1.739 57.853 56.100 0.024 0.000 0.959 19 R CB -0.233 30.078 30.300 0.019 0.000 0.856 19 R HN 0.198 nan 8.270 nan 0.000 0.437 20 C N 0.302 119.652 119.300 0.082 0.000 2.576 20 C HA 0.299 4.758 4.460 -0.002 0.000 0.267 20 C C 1.220 176.266 174.990 0.093 0.000 1.364 20 C CA 0.312 59.402 59.018 0.120 0.000 1.723 20 C CB -0.752 27.128 27.740 0.233 0.000 1.778 20 C HN 0.829 nan 8.230 nan 0.000 0.572 21 G N 1.159 109.995 108.800 0.060 0.000 2.198 21 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.257 21 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.257 21 G C -0.116 174.800 174.900 0.027 0.000 1.042 21 G CA -0.187 44.975 45.100 0.102 0.000 0.791 21 G HN 0.584 nan 8.290 nan 0.000 0.502 22 L N 0.225 121.354 121.223 -0.157 0.000 2.319 22 L HA 0.650 4.989 4.340 -0.002 0.000 0.280 22 L C 0.458 177.136 176.870 -0.320 0.000 1.099 22 L CA -0.511 54.298 54.840 -0.052 0.000 0.828 22 L CB 0.842 42.884 42.059 -0.028 0.000 1.150 22 L HN 0.316 nan 8.230 nan 0.000 0.442 23 H N 1.586 120.929 119.070 0.456 0.000 3.029 23 H HA 0.592 5.147 4.556 -0.002 0.000 0.358 23 H C 0.350 175.834 175.328 0.260 0.000 1.129 23 H CA 0.172 56.393 56.048 0.288 0.000 1.230 23 H CB 1.920 31.783 29.762 0.167 0.000 1.827 23 H HN 0.796 nan 8.280 nan 0.000 0.530 24 G N 0.988 109.967 108.800 0.298 0.000 2.499 24 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.232 24 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.232 24 G C -0.682 174.270 174.900 0.087 0.000 1.251 24 G CA -0.311 44.868 45.100 0.132 0.000 0.917 24 G HN 0.658 nan 8.290 nan 0.000 0.580 25 S N -0.014 115.627 115.700 -0.098 0.000 2.541 25 S HA 0.797 5.266 4.470 -0.002 0.000 0.283 25 S C -0.928 173.545 174.600 -0.211 0.000 1.196 25 S CA -0.082 58.135 58.200 0.028 0.000 1.062 25 S CB 1.215 64.440 63.200 0.042 0.000 1.009 25 S HN 0.600 nan 8.310 nan 0.000 0.502 26 Y N -0.408 120.153 120.300 0.435 0.000 2.625 26 Y HA 0.460 5.008 4.550 -0.002 0.000 0.338 26 Y C -0.465 175.487 175.900 0.087 0.000 1.123 26 Y CA -1.095 57.176 58.100 0.285 0.000 1.046 26 Y CB 1.072 39.652 38.460 0.199 0.000 1.299 26 Y HN 0.314 nan 8.280 nan 0.000 0.464 27 V N 2.920 122.795 119.914 -0.064 0.000 2.439 27 V HA 0.337 4.455 4.120 -0.002 0.000 0.282 27 V C -0.830 175.171 176.094 -0.154 0.000 1.039 27 V CA -0.587 61.495 62.300 -0.364 0.000 0.913 27 V CB 1.381 32.789 31.823 -0.691 0.000 0.983 27 V HN 0.485 nan 8.190 nan 0.000 0.460 28 L N 6.410 127.550 121.223 -0.139 0.000 2.272 28 L HA 0.569 4.908 4.340 -0.002 0.000 0.289 28 L C -0.073 176.765 176.870 -0.053 0.000 1.032 28 L CA 0.036 54.805 54.840 -0.118 0.000 0.810 28 L CB 1.022 42.958 42.059 -0.204 0.000 1.205 28 L HN 0.669 nan 8.230 nan 0.000 0.422 29 R N 4.290 124.748 120.500 -0.070 0.000 2.387 29 R HA 0.615 4.954 4.340 -0.002 0.000 0.314 29 R C -1.640 174.635 176.300 -0.042 0.000 0.958 29 R CA -0.682 55.371 56.100 -0.078 0.000 0.846 29 R CB 1.509 31.739 30.300 -0.117 0.000 1.147 29 R HN 0.518 nan 8.270 nan 0.000 0.447 30 V N 5.315 125.228 119.914 -0.002 0.000 2.334 30 V HA 0.212 4.331 4.120 -0.002 0.000 0.267 30 V C 0.019 176.129 176.094 0.027 0.000 1.040 30 V CA -0.227 62.094 62.300 0.035 0.000 0.866 30 V CB 0.983 32.844 31.823 0.063 0.000 1.019 30 V HN 0.837 nan 8.190 nan 0.000 0.468 31 E N 2.988 123.200 120.200 0.020 0.000 2.285 31 E HA 0.635 4.984 4.350 -0.002 0.000 0.254 31 E C 1.137 177.781 176.600 0.072 0.000 1.011 31 E CA -0.402 55.992 56.400 -0.011 0.000 0.873 31 E CB 1.362 31.008 29.700 -0.089 0.000 1.229 31 E HN 0.503 nan 8.360 nan 0.000 0.422 32 A N 0.505 123.346 122.820 0.034 0.000 1.930 32 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 32 A C 1.370 179.054 177.584 0.167 0.000 1.175 32 A CA 1.421 53.512 52.037 0.089 0.000 0.627 32 A CB -0.095 18.922 19.000 0.028 0.000 0.815 32 A HN 0.499 nan 8.150 nan 0.000 0.443 33 E N -1.340 118.849 120.200 -0.019 0.000 2.601 33 E HA 0.112 4.461 4.350 -0.002 0.000 0.219 33 E C 0.141 176.357 176.600 -0.640 0.000 0.964 33 E CA 0.076 56.404 56.400 -0.120 0.000 1.050 33 E CB 0.557 30.211 29.700 -0.076 0.000 1.068 33 E HN 0.849 nan 8.360 nan 0.000 0.496 34 R N -0.309 119.668 120.500 -0.872 0.000 2.716 34 R HA 0.514 4.853 4.340 -0.002 0.000 0.271 34 R C -1.061 174.812 176.300 -0.712 0.000 1.028 34 R CA -0.786 54.746 56.100 -0.948 0.000 0.883 34 R CB 0.794 30.843 30.300 -0.418 0.000 1.250 34 R HN -0.168 nan 8.270 nan 0.000 0.465 35 L N 1.188 122.143 121.223 -0.446 0.000 2.312 35 L HA 0.491 4.830 4.340 -0.002 0.000 0.281 35 L C -0.431 176.444 176.870 0.009 0.000 1.070 35 L CA -0.510 54.250 54.840 -0.134 0.000 0.805 35 L CB 2.049 44.011 42.059 -0.161 0.000 1.174 35 L HN 0.709 nan 8.230 nan 0.000 0.434 36 T N 3.557 118.108 114.554 -0.006 0.000 2.861 36 T HA 0.474 4.823 4.350 -0.002 0.000 0.287 36 T C -0.840 173.874 174.700 0.025 0.000 1.003 36 T CA -0.451 61.627 62.100 -0.037 0.000 0.977 36 T CB 2.018 70.820 68.868 -0.110 0.000 0.996 36 T HN 0.199 nan 8.240 nan 0.000 0.448 37 L N 4.205 125.450 121.223 0.037 0.000 2.282 37 L HA 0.717 5.056 4.340 -0.002 0.000 0.288 37 L C -1.538 175.329 176.870 -0.005 0.000 1.033 37 L CA -0.414 54.452 54.840 0.045 0.000 0.807 37 L CB 0.542 42.682 42.059 0.135 0.000 1.209 37 L HN 0.531 nan 8.230 nan 0.000 0.423 38 L N 3.653 124.894 121.223 0.030 0.000 2.341 38 L HA 0.751 5.090 4.340 -0.002 0.000 0.267 38 L C 0.120 177.117 176.870 0.211 0.000 1.009 38 L CA -0.322 54.551 54.840 0.054 0.000 0.819 38 L CB 2.147 44.180 42.059 -0.043 0.000 1.323 38 L HN 0.553 nan 8.230 nan 0.000 0.425 39 T N -0.004 114.677 114.554 0.211 0.000 2.924 39 T HA 0.613 4.962 4.350 -0.002 0.000 0.291 39 T C -0.673 174.119 174.700 0.153 0.000 1.045 39 T CA -0.553 61.700 62.100 0.255 0.000 1.015 39 T CB 1.402 70.463 68.868 0.321 0.000 1.103 39 T HN 0.266 nan 8.240 nan 0.000 0.496 40 V N 3.789 123.806 119.914 0.172 0.000 2.617 40 V HA 0.338 4.457 4.120 -0.002 0.000 0.304 40 V C 1.500 177.653 176.094 0.099 0.000 1.040 40 V CA 0.664 63.057 62.300 0.155 0.000 1.149 40 V CB 0.246 32.164 31.823 0.159 0.000 0.914 40 V HN 1.035 nan 8.190 nan 0.000 0.487 41 G N 3.165 112.011 108.800 0.077 0.000 2.582 41 G HA2 0.441 4.400 3.960 -0.002 0.000 0.232 41 G HA3 0.441 4.400 3.960 -0.002 0.000 0.232 41 G C 1.170 176.098 174.900 0.046 0.000 1.458 41 G CA 0.019 45.152 45.100 0.054 0.000 1.062 41 G HN 0.928 nan 8.290 nan 0.000 0.566 42 A N -1.519 121.321 122.820 0.034 0.000 1.972 42 A HA 0.156 4.475 4.320 -0.002 0.000 0.219 42 A C 1.354 178.955 177.584 0.027 0.000 1.169 42 A CA 1.438 53.492 52.037 0.028 0.000 0.635 42 A CB -0.209 18.803 19.000 0.021 0.000 0.810 42 A HN 0.462 nan 8.150 nan 0.000 0.446 43 Q N -1.981 117.837 119.800 0.031 0.000 2.351 43 Q HA 0.553 4.892 4.340 -0.002 0.000 0.273 43 Q C 0.853 176.878 176.000 0.042 0.000 1.077 43 Q CA -0.084 55.737 55.803 0.030 0.000 0.843 43 Q CB 1.801 30.554 28.738 0.024 0.000 1.367 43 Q HN 0.170 nan 8.270 nan 0.000 0.449 44 S N 0.952 116.676 115.700 0.039 0.000 2.440 44 S HA -0.167 4.302 4.470 -0.002 0.000 0.238 44 S C 1.170 175.818 174.600 0.080 0.000 1.010 44 S CA 1.335 59.564 58.200 0.049 0.000 0.972 44 S CB 0.079 63.295 63.200 0.027 0.000 0.774 44 S HN 0.641 nan 8.310 nan 0.000 0.501 45 Q N 0.494 120.335 119.800 0.068 0.000 2.319 45 Q HA 0.217 4.556 4.340 -0.002 0.000 0.202 45 Q C 0.314 176.356 176.000 0.070 0.000 0.896 45 Q CA 0.158 56.008 55.803 0.079 0.000 0.942 45 Q CB -0.099 28.671 28.738 0.053 0.000 1.083 45 Q HN 0.434 nan 8.270 nan 0.000 0.510 46 I N 1.489 122.095 120.570 0.061 0.000 2.566 46 I HA 0.377 4.546 4.170 -0.002 0.000 0.303 46 I C -0.258 175.887 176.117 0.047 0.000 0.983 46 I CA -1.063 60.261 61.300 0.039 0.000 1.235 46 I CB 1.484 39.502 38.000 0.030 0.000 1.386 46 I HN 0.001 nan 8.210 nan 0.000 0.494 47 L N 4.472 125.705 121.223 0.015 0.000 2.386 47 L HA 0.485 4.824 4.340 -0.002 0.000 0.271 47 L C -0.663 176.209 176.870 0.002 0.000 0.993 47 L CA -0.769 54.074 54.840 0.006 0.000 0.819 47 L CB 2.010 44.036 42.059 -0.055 0.000 1.294 47 L HN 0.468 nan 8.230 nan 0.000 0.414 48 E N 3.611 123.824 120.200 0.022 0.000 2.187 48 E HA 0.393 4.742 4.350 -0.002 0.000 0.268 48 E C -2.493 174.112 176.600 0.008 0.000 0.896 48 E CA -2.018 54.389 56.400 0.013 0.000 0.766 48 E CB 2.027 31.745 29.700 0.029 0.000 1.142 48 E HN 0.210 nan 8.360 nan 0.000 0.408 49 P HA 0.143 nan 4.420 nan 0.000 0.271 49 P C 0.283 177.556 177.300 -0.045 0.000 1.216 49 P CA -0.011 63.059 63.100 -0.048 0.000 0.776 49 P CB 1.244 32.896 31.700 -0.079 0.000 0.881 50 L N 1.698 122.884 121.223 -0.062 0.000 2.515 50 L HA 0.317 4.656 4.340 -0.002 0.000 0.202 50 L C 0.732 177.499 176.870 -0.172 0.000 1.056 50 L CA 0.453 55.253 54.840 -0.066 0.000 0.847 50 L CB 0.201 42.255 42.059 -0.009 0.000 1.131 50 L HN 0.274 nan 8.230 nan 0.000 0.484 51 L N -1.109 119.938 121.223 -0.295 0.000 2.434 51 L HA 0.474 4.813 4.340 -0.002 0.000 0.260 51 L C -1.050 175.355 176.870 -0.775 0.000 0.983 51 L CA -0.282 54.194 54.840 -0.606 0.000 0.820 51 L CB 2.465 44.034 42.059 -0.817 0.000 1.361 51 L HN -0.127 nan 8.230 nan 0.000 0.410 52 S N 0.593 115.761 115.700 -0.886 0.000 2.570 52 S HA 0.667 5.135 4.470 -0.002 0.000 0.286 52 S C -1.863 172.265 174.600 -0.787 0.000 1.099 52 S CA -0.607 57.182 58.200 -0.685 0.000 0.913 52 S CB 1.965 64.952 63.200 -0.354 0.000 1.085 52 S HN 0.437 nan 8.310 nan 0.000 0.480 53 W N 2.339 123.496 121.300 -0.239 0.000 2.631 53 W HA 0.305 4.964 4.660 -0.001 0.000 0.321 53 W C -3.129 173.209 176.519 -0.302 0.000 1.004 53 W CA -2.117 55.095 57.345 -0.221 0.000 1.291 53 W CB 1.175 30.488 29.460 -0.245 0.000 1.300 53 W HN 0.369 nan 8.180 nan 0.000 0.422 54 P HA -0.051 nan 4.420 nan 0.000 0.268 54 P C 0.682 177.936 177.300 -0.076 0.000 1.204 54 P CA 0.353 63.360 63.100 -0.156 0.000 0.768 54 P CB 0.671 32.328 31.700 -0.070 0.000 0.842 55 Y N 1.103 121.399 120.300 -0.007 0.000 2.181 55 Y HA -0.249 4.300 4.550 -0.002 0.000 0.284 55 Y C 2.490 178.413 175.900 0.039 0.000 1.179 55 Y CA 2.102 60.198 58.100 -0.007 0.000 1.179 55 Y CB -2.262 36.177 38.460 -0.035 0.000 0.973 55 Y HN 0.369 nan 8.280 nan 0.000 0.519 56 T N -2.308 112.349 114.554 0.171 0.000 2.977 56 T HA -0.125 4.224 4.350 -0.002 0.000 0.271 56 T C 1.498 176.267 174.700 0.114 0.000 1.105 56 T CA 1.193 63.366 62.100 0.122 0.000 1.116 56 T CB -0.549 68.365 68.868 0.077 0.000 0.878 56 T HN 0.382 nan 8.240 nan 0.000 0.509 57 L N 0.065 121.363 121.223 0.124 0.000 2.640 57 L HA 0.426 4.765 4.340 -0.002 0.000 0.230 57 L C 0.326 177.306 176.870 0.183 0.000 1.123 57 L CA -0.249 54.673 54.840 0.137 0.000 0.900 57 L CB -0.019 42.116 42.059 0.127 0.000 1.146 57 L HN 0.220 nan 8.230 nan 0.000 0.484 58 L N -0.077 121.264 121.223 0.197 0.000 2.349 58 L HA 0.231 4.570 4.340 -0.002 0.000 0.275 58 L C 1.307 178.297 176.870 0.199 0.000 1.115 58 L CA -0.165 54.810 54.840 0.226 0.000 0.820 58 L CB 1.253 43.464 42.059 0.254 0.000 1.135 58 L HN 0.118 nan 8.230 nan 0.000 0.445 59 R N 1.853 122.464 120.500 0.186 0.000 2.100 59 R HA 0.106 4.445 4.340 -0.002 0.000 0.220 59 R C 0.023 176.382 176.300 0.098 0.000 1.091 59 R CA 0.722 56.897 56.100 0.124 0.000 0.986 59 R CB 0.227 30.588 30.300 0.100 0.000 0.888 59 R HN 0.665 nan 8.270 nan 0.000 0.444 60 R N -1.370 119.210 120.500 0.133 0.000 2.774 60 R HA 0.247 4.586 4.340 -0.002 0.000 0.279 60 R C -1.773 174.626 176.300 0.164 0.000 1.022 60 R CA -1.047 55.074 56.100 0.035 0.000 0.855 60 R CB 0.800 31.079 30.300 -0.036 0.000 1.279 60 R HN -0.004 nan 8.270 nan 0.000 0.485 61 Y N -2.166 118.184 120.300 0.083 0.000 2.656 61 Y HA 0.878 5.427 4.550 -0.002 0.000 0.334 61 Y C -0.621 175.320 175.900 0.069 0.000 1.179 61 Y CA -0.512 57.609 58.100 0.035 0.000 1.050 61 Y CB 1.368 39.886 38.460 0.096 0.000 1.308 61 Y HN 1.122 nan 8.280 nan 0.000 0.456 62 G N 0.670 109.511 108.800 0.069 0.000 2.489 62 G HA2 0.664 4.622 3.960 -0.002 0.000 0.305 62 G HA3 0.664 4.622 3.960 -0.002 0.000 0.305 62 G C -2.147 172.696 174.900 -0.094 0.000 1.311 62 G CA -0.967 44.159 45.100 0.044 0.000 0.813 62 G HN 1.068 nan 8.290 nan 0.000 0.480 63 R N -0.289 120.146 120.500 -0.108 0.000 2.716 63 R HA 0.726 5.065 4.340 -0.002 0.000 0.271 63 R C -1.899 174.362 176.300 -0.064 0.000 1.028 63 R CA -0.407 55.695 56.100 0.004 0.000 0.883 63 R CB 1.096 31.528 30.300 0.220 0.000 1.250 63 R HN 0.825 nan 8.270 nan 0.000 0.465 64 D N -0.335 120.062 120.400 -0.005 0.000 2.867 64 D HA 0.312 4.951 4.640 -0.002 0.000 0.308 64 D C -0.105 176.204 176.300 0.014 0.000 1.202 64 D CA -0.779 53.208 54.000 -0.021 0.000 1.035 64 D CB 0.599 41.382 40.800 -0.028 0.000 1.427 64 D HN 0.536 nan 8.370 nan 0.000 0.570 65 K N -0.829 119.577 120.400 0.009 0.000 2.555 65 K HA 0.111 4.430 4.320 -0.002 0.000 0.193 65 K C 1.230 177.854 176.600 0.041 0.000 1.032 65 K CA 0.957 57.258 56.287 0.024 0.000 1.004 65 K CB 0.039 32.548 32.500 0.015 0.000 0.804 65 K HN 0.357 nan 8.250 nan 0.000 0.496 66 V N -2.619 117.323 119.914 0.047 0.000 3.485 66 V HA 0.278 4.397 4.120 -0.002 0.000 0.280 66 V C -0.295 175.854 176.094 0.092 0.000 1.495 66 V CA -0.495 61.843 62.300 0.062 0.000 1.018 66 V CB 0.057 31.906 31.823 0.044 0.000 0.818 66 V HN 0.147 nan 8.190 nan 0.000 0.436 67 M N -0.494 119.169 119.600 0.104 0.000 2.578 67 M HA 0.796 5.275 4.480 -0.002 0.000 0.276 67 M C -1.583 174.858 176.300 0.234 0.000 1.245 67 M CA -0.825 54.567 55.300 0.154 0.000 0.871 67 M CB 1.864 34.517 32.600 0.088 0.000 1.722 67 M HN 0.048 nan 8.290 nan 0.000 0.473 68 F N 0.632 120.672 119.950 0.151 0.000 2.495 68 F HA 0.871 5.397 4.527 -0.002 0.000 0.327 68 F C -0.921 175.024 175.800 0.242 0.000 1.103 68 F CA -0.183 57.930 58.000 0.189 0.000 0.949 68 F CB 1.921 41.034 39.000 0.188 0.000 1.142 68 F HN 0.920 nan 8.300 nan 0.000 0.457 69 S N 5.679 121.033 115.700 -0.576 0.000 2.549 69 S HA 0.843 5.312 4.470 -0.002 0.000 0.280 69 S C -1.415 172.963 174.600 -0.371 0.000 1.109 69 S CA -0.431 57.553 58.200 -0.359 0.000 0.905 69 S CB 0.930 63.988 63.200 -0.237 0.000 1.081 69 S HN 0.658 nan 8.310 nan 0.000 0.477 70 F N 0.884 120.712 119.950 -0.203 0.000 2.643 70 F HA 0.776 5.302 4.527 -0.001 0.000 0.314 70 F C -0.859 174.929 175.800 -0.021 0.000 1.096 70 F CA -0.928 57.019 58.000 -0.089 0.000 0.953 70 F CB 1.333 40.312 39.000 -0.036 0.000 1.345 70 F HN 0.541 nan 8.300 nan 0.000 0.468 71 E N 1.617 121.971 120.200 0.258 0.000 2.191 71 E HA 0.684 5.032 4.350 -0.002 0.000 0.263 71 E C -1.291 175.490 176.600 0.302 0.000 0.881 71 E CA -1.087 55.413 56.400 0.167 0.000 0.757 71 E CB 1.786 31.532 29.700 0.076 0.000 1.147 71 E HN 1.029 nan 8.360 nan 0.000 0.414 72 A N 3.233 126.256 122.820 0.338 0.000 2.327 72 A HA 0.657 4.976 4.320 -0.002 0.000 0.283 72 A C 0.448 178.198 177.584 0.277 0.000 1.127 72 A CA 0.074 52.342 52.037 0.385 0.000 0.810 72 A CB 1.133 20.486 19.000 0.588 0.000 1.066 72 A HN 0.695 nan 8.150 nan 0.000 0.492 73 G N 0.304 109.248 108.800 0.239 0.000 2.588 73 G HA2 0.407 4.366 3.960 -0.002 0.000 0.281 73 G HA3 0.407 4.366 3.960 -0.002 0.000 0.281 73 G C 0.533 175.535 174.900 0.170 0.000 1.236 73 G CA -0.559 44.643 45.100 0.170 0.000 0.969 73 G HN 0.741 nan 8.290 nan 0.000 0.504 74 R N -0.707 119.865 120.500 0.120 0.000 2.148 74 R HA 0.039 4.378 4.340 -0.002 0.000 0.227 74 R C 2.302 178.660 176.300 0.096 0.000 1.103 74 R CA 0.734 56.896 56.100 0.103 0.000 0.983 74 R CB -0.143 30.200 30.300 0.072 0.000 0.874 74 R HN 0.415 nan 8.270 nan 0.000 0.451 75 R N -0.109 120.446 120.500 0.091 0.000 2.323 75 R HA 0.130 4.469 4.340 -0.002 0.000 0.198 75 R C -0.119 176.224 176.300 0.072 0.000 0.988 75 R CA -0.016 56.126 56.100 0.070 0.000 1.041 75 R CB -0.122 30.212 30.300 0.057 0.000 0.926 75 R HN 0.127 nan 8.270 nan 0.000 0.476 76 C N 1.318 120.690 119.300 0.120 0.000 2.601 76 C HA 0.134 4.592 4.460 -0.002 0.000 0.409 76 C C -0.789 174.231 174.990 0.050 0.000 1.293 76 C CA -1.521 57.563 59.018 0.110 0.000 2.101 76 C CB 1.341 29.261 27.740 0.300 0.000 2.639 76 C HN 0.251 nan 8.230 nan 0.000 0.592 77 P HA -0.134 nan 4.420 nan 0.000 0.217 77 P C 1.547 178.838 177.300 -0.014 0.000 1.148 77 P CA 1.736 64.800 63.100 -0.060 0.000 0.828 77 P CB -0.097 31.517 31.700 -0.144 0.000 0.783 78 S N -1.702 114.000 115.700 0.003 0.000 2.474 78 S HA 0.160 4.629 4.470 -0.002 0.000 0.235 78 S C 1.224 175.986 174.600 0.270 0.000 0.997 78 S CA 0.490 58.807 58.200 0.195 0.000 0.949 78 S CB -1.445 62.020 63.200 0.442 0.000 0.766 78 S HN 0.432 nan 8.310 nan 0.000 0.517 79 G N 1.569 110.499 108.800 0.216 0.000 2.795 79 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.664 79 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.664 79 G C -3.104 171.959 174.900 0.272 0.000 1.381 79 G CA -0.533 44.684 45.100 0.195 0.000 0.853 79 G HN 0.433 nan 8.290 nan 0.000 0.545 80 P HA 0.627 nan 4.420 nan 0.000 0.276 80 P C 0.753 178.141 177.300 0.147 0.000 1.261 80 P CA 1.144 64.360 63.100 0.193 0.000 0.800 80 P CB 1.438 33.209 31.700 0.119 0.000 1.066 81 G N -0.791 108.078 108.800 0.115 0.000 2.331 81 G HA2 0.038 3.997 3.960 -0.002 0.000 0.402 81 G HA3 0.038 3.997 3.960 -0.002 0.000 0.402 81 G C -1.246 173.589 174.900 -0.108 0.000 1.275 81 G CA -0.728 44.350 45.100 -0.035 0.000 1.003 81 G HN 0.573 nan 8.290 nan 0.000 0.500 82 T N 0.612 114.987 114.554 -0.298 0.000 2.837 82 T HA 0.646 4.995 4.350 -0.002 0.000 0.285 82 T C -0.816 173.447 174.700 -0.728 0.000 0.984 82 T CA 0.250 62.130 62.100 -0.368 0.000 1.049 82 T CB 0.796 69.493 68.868 -0.284 0.000 0.947 82 T HN 0.441 nan 8.240 nan 0.000 0.472 83 F N 1.532 121.034 119.950 -0.747 0.000 2.493 83 F HA 0.480 5.007 4.527 -0.001 0.000 0.329 83 F C 0.637 175.879 175.800 -0.929 0.000 1.126 83 F CA -0.723 56.712 58.000 -0.941 0.000 0.937 83 F CB 2.123 40.335 39.000 -1.313 0.000 1.146 83 F HN 0.392 nan 8.300 nan 0.000 0.442 84 T N 3.989 118.081 114.554 -0.771 0.000 2.861 84 T HA 0.651 5.000 4.350 -0.002 0.000 0.287 84 T C -1.267 173.032 174.700 -0.669 0.000 1.003 84 T CA -0.628 61.162 62.100 -0.516 0.000 0.977 84 T CB 0.948 69.629 68.868 -0.312 0.000 0.996 84 T HN 0.192 nan 8.240 nan 0.000 0.448 85 F N 1.710 121.715 119.950 0.091 0.000 2.547 85 F HA 0.388 4.914 4.527 -0.001 0.000 0.316 85 F C 0.291 176.187 175.800 0.159 0.000 1.121 85 F CA -1.204 56.895 58.000 0.166 0.000 0.911 85 F CB 1.785 40.935 39.000 0.249 0.000 1.179 85 F HN 0.222 nan 8.300 nan 0.000 0.443 86 Q N 2.026 122.004 119.800 0.297 0.000 2.313 86 Q HA 0.434 4.773 4.340 -0.002 0.000 0.266 86 Q C -0.052 176.096 176.000 0.247 0.000 0.989 86 Q CA 0.187 56.120 55.803 0.218 0.000 0.890 86 Q CB 1.654 30.487 28.738 0.158 0.000 1.200 86 Q HN 0.787 nan 8.270 nan 0.000 0.396 87 T N -0.974 113.698 114.554 0.197 0.000 3.128 87 T HA 0.427 4.776 4.350 -0.002 0.000 0.363 87 T C -0.754 174.023 174.700 0.129 0.000 1.610 87 T CA 0.053 62.259 62.100 0.178 0.000 1.126 87 T CB 0.822 69.799 68.868 0.182 0.000 1.416 87 T HN 0.457 nan 8.240 nan 0.000 0.480 88 A N 2.659 125.547 122.820 0.113 0.000 2.307 88 A HA 0.295 4.614 4.320 -0.002 0.000 0.218 88 A C 1.194 178.821 177.584 0.072 0.000 1.228 88 A CA 0.253 52.341 52.037 0.085 0.000 0.857 88 A CB -0.120 18.928 19.000 0.080 0.000 0.897 88 A HN 0.777 nan 8.150 nan 0.000 0.495 89 Q N -0.767 119.069 119.800 0.060 0.000 2.186 89 Q HA 0.170 4.509 4.340 -0.002 0.000 0.241 89 Q C 1.539 177.462 176.000 -0.129 0.000 0.849 89 Q CA 0.152 55.951 55.803 -0.007 0.000 1.053 89 Q CB 0.627 29.392 28.738 0.045 0.000 1.146 89 Q HN 0.566 nan 8.270 nan 0.000 0.475 90 G N 1.558 110.353 108.800 -0.008 0.000 2.442 90 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.219 90 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.219 90 G C 1.294 176.243 174.900 0.082 0.000 1.141 90 G CA 0.986 46.132 45.100 0.076 0.000 0.763 90 G HN 0.297 nan 8.290 nan 0.000 0.554 91 N N 0.804 119.533 118.700 0.049 0.000 2.188 91 N HA -0.072 4.667 4.740 -0.002 0.000 0.184 91 N C 1.717 177.262 175.510 0.059 0.000 1.018 91 N CA 1.347 54.449 53.050 0.086 0.000 0.858 91 N CB -0.154 38.365 38.487 0.054 0.000 0.989 91 N HN 0.159 nan 8.380 nan 0.000 0.426 92 D N 0.164 120.532 120.400 -0.053 0.000 2.123 92 D HA -0.124 4.515 4.640 -0.002 0.000 0.196 92 D C 1.969 178.095 176.300 -0.289 0.000 0.992 92 D CA 0.872 54.818 54.000 -0.090 0.000 0.833 92 D CB -0.251 40.534 40.800 -0.024 0.000 0.954 92 D HN 0.410 nan 8.370 nan 0.000 0.455 93 I N 0.094 120.257 120.570 -0.678 0.000 2.179 93 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 93 I C 2.305 178.165 176.117 -0.428 0.000 1.088 93 I CA 0.684 61.462 61.300 -0.870 0.000 1.357 93 I CB -0.267 36.951 38.000 -1.303 0.000 1.051 93 I HN -0.107 nan 8.210 nan 0.000 0.409 94 F N 1.810 121.622 119.950 -0.229 0.000 2.095 94 F HA -0.276 4.251 4.527 -0.001 0.000 0.298 94 F C 2.631 178.446 175.800 0.026 0.000 1.104 94 F CA 1.796 59.864 58.000 0.113 0.000 1.232 94 F CB -0.298 38.871 39.000 0.281 0.000 0.987 94 F HN 0.043 nan 8.300 nan 0.000 0.475 95 Q N 0.028 119.889 119.800 0.103 0.000 2.084 95 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 95 Q C 2.474 178.414 176.000 -0.101 0.000 0.978 95 Q CA 1.446 57.253 55.803 0.007 0.000 0.844 95 Q CB -0.510 28.276 28.738 0.079 0.000 0.898 95 Q HN 0.551 nan 8.270 nan 0.000 0.426 96 A N 0.346 123.110 122.820 -0.092 0.000 1.898 96 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 96 A C 2.338 179.809 177.584 -0.188 0.000 1.181 96 A CA 1.228 53.215 52.037 -0.083 0.000 0.620 96 A CB -0.660 18.351 19.000 0.018 0.000 0.819 96 A HN 0.203 nan 8.150 nan 0.000 0.442 97 V N 0.432 120.157 119.914 -0.314 0.000 2.295 97 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 97 V C 2.528 178.283 176.094 -0.566 0.000 1.049 97 V CA 2.155 64.144 62.300 -0.519 0.000 1.024 97 V CB -0.780 30.637 31.823 -0.677 0.000 0.648 97 V HN 0.562 nan 8.190 nan 0.000 0.447 98 E N 0.038 119.950 120.200 -0.480 0.000 2.085 98 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 98 E C 2.286 178.774 176.600 -0.186 0.000 0.994 98 E CA 2.058 58.266 56.400 -0.320 0.000 0.801 98 E CB -0.472 29.019 29.700 -0.349 0.000 0.743 98 E HN 0.597 nan 8.360 nan 0.000 0.453 99 T N 1.162 115.619 114.554 -0.161 0.000 2.777 99 T HA -0.097 4.252 4.350 -0.002 0.000 0.266 99 T C 2.000 176.666 174.700 -0.056 0.000 1.040 99 T CA 1.369 63.426 62.100 -0.072 0.000 1.141 99 T CB -0.202 68.632 68.868 -0.056 0.000 0.868 99 T HN 0.273 nan 8.240 nan 0.000 0.444 100 A N 1.123 123.862 122.820 -0.135 0.000 1.902 100 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 100 A C 2.287 179.783 177.584 -0.147 0.000 1.181 100 A CA 1.244 53.216 52.037 -0.108 0.000 0.623 100 A CB -0.772 18.179 19.000 -0.082 0.000 0.818 100 A HN 0.519 nan 8.150 nan 0.000 0.443 101 I N -1.394 118.989 120.570 -0.312 0.000 2.252 101 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 101 I C 2.591 178.663 176.117 -0.075 0.000 1.102 101 I CA 1.519 62.675 61.300 -0.239 0.000 1.385 101 I CB -0.525 37.292 38.000 -0.305 0.000 1.064 101 I HN 0.546 nan 8.210 nan 0.000 0.414 102 H N 2.074 121.077 119.070 -0.110 0.000 2.352 102 H HA -0.133 4.422 4.556 -0.002 0.000 0.299 102 H C 2.299 177.604 175.328 -0.038 0.000 1.097 102 H CA 1.625 57.638 56.048 -0.059 0.000 1.311 102 H CB 0.135 29.864 29.762 -0.055 0.000 1.377 102 H HN 0.261 nan 8.280 nan 0.000 0.504 103 R N 0.262 120.743 120.500 -0.032 0.000 2.092 103 R HA -0.120 4.219 4.340 -0.002 0.000 0.231 103 R C 2.608 178.864 176.300 -0.072 0.000 1.119 103 R CA 1.122 57.194 56.100 -0.047 0.000 0.970 103 R CB -0.263 30.048 30.300 0.019 0.000 0.864 103 R HN 0.512 nan 8.270 nan 0.000 0.440 104 Q N 1.321 121.093 119.800 -0.045 0.000 2.050 104 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 104 Q C 1.675 177.642 176.000 -0.056 0.000 0.980 104 Q CA 1.650 57.441 55.803 -0.019 0.000 0.840 104 Q CB 0.156 28.918 28.738 0.040 0.000 0.898 104 Q HN 0.238 nan 8.270 nan 0.000 0.424 105 K N -0.065 120.275 120.400 -0.101 0.000 2.103 105 K HA 0.009 4.328 4.320 -0.002 0.000 0.204 105 K C 0.941 177.452 176.600 -0.150 0.000 1.052 105 K CA 0.614 56.834 56.287 -0.111 0.000 0.945 105 K CB -0.003 32.428 32.500 -0.114 0.000 0.722 105 K HN 0.185 nan 8.250 nan 0.000 0.443 106 A N 0.000 122.669 122.820 -0.251 0.000 2.254 106 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 106 A CA 0.000 51.911 52.037 -0.209 0.000 0.836 106 A CB 0.000 18.806 19.000 -0.323 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486