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 3cuo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTELAQLQAS AEQAAALLKA MSHPKRLLIL CMLSGSPGTS AGELTRITGL DATA SEQUENCE SASATSQHLA RMRDEGLIDS QRDAQRILYS IKNEAVNAII ATLKNVYC 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 T N 1.377 115.931 114.554 0.001 0.000 2.737 2 T HA -0.077 4.283 4.350 0.017 0.000 0.265 2 T C 1.512 176.213 174.700 0.001 0.000 1.038 2 T CA 1.645 63.745 62.100 0.001 0.000 1.144 2 T CB -0.014 68.854 68.868 0.000 0.000 0.866 2 T HN 0.350 nan 8.240 nan 0.000 0.434 3 E N 1.079 121.279 120.200 0.001 0.000 2.058 3 E HA -0.120 4.241 4.350 0.017 0.000 0.194 3 E C 2.294 178.895 176.600 0.002 0.000 0.997 3 E CA 0.897 57.297 56.400 0.001 0.000 0.801 3 E CB -0.548 29.153 29.700 0.001 0.000 0.746 3 E HN 0.302 nan 8.360 nan 0.000 0.450 4 L N 1.292 122.517 121.223 0.002 0.000 2.046 4 L HA -0.085 4.266 4.340 0.017 0.000 0.208 4 L C 2.334 179.206 176.870 0.002 0.000 1.077 4 L CA 2.046 56.887 54.840 0.002 0.000 0.747 4 L CB -0.718 41.342 42.059 0.002 0.000 0.896 4 L HN 0.053 nan 8.230 nan 0.000 0.432 5 A N -1.088 121.734 122.820 0.002 0.000 1.908 5 A HA -0.287 4.044 4.320 0.017 0.000 0.218 5 A C 2.206 179.792 177.584 0.002 0.000 1.181 5 A CA 1.932 53.971 52.037 0.002 0.000 0.627 5 A CB -0.624 18.377 19.000 0.002 0.000 0.818 5 A HN 0.642 nan 8.150 nan 0.000 0.445 6 Q N -1.463 118.338 119.800 0.002 0.000 2.002 6 Q HA -0.139 4.211 4.340 0.017 0.000 0.204 6 Q C 1.821 177.823 176.000 0.003 0.000 0.988 6 Q CA 1.771 57.576 55.803 0.003 0.000 0.843 6 Q CB -0.200 28.539 28.738 0.002 0.000 0.908 6 Q HN 0.507 nan 8.270 nan 0.000 0.420 7 L N 0.338 121.563 121.223 0.003 0.000 2.554 7 L HA -0.016 4.334 4.340 0.017 0.000 0.225 7 L C 2.040 178.913 176.870 0.004 0.000 1.104 7 L CA 0.857 55.699 54.840 0.004 0.000 0.866 7 L CB -0.126 41.936 42.059 0.005 0.000 1.047 7 L HN 0.261 nan 8.230 nan 0.000 0.468 8 Q N -1.098 118.705 119.800 0.004 0.000 2.170 8 Q HA -0.142 4.208 4.340 0.017 0.000 0.203 8 Q C 1.886 177.888 176.000 0.004 0.000 0.976 8 Q CA 1.539 57.344 55.803 0.004 0.000 0.858 8 Q CB -0.532 28.208 28.738 0.004 0.000 0.907 8 Q HN 0.354 nan 8.270 nan 0.000 0.433 9 A N 1.040 123.863 122.820 0.004 0.000 2.067 9 A HA -0.053 4.278 4.320 0.017 0.000 0.219 9 A C 1.844 179.431 177.584 0.005 0.000 1.158 9 A CA 1.338 53.377 52.037 0.004 0.000 0.661 9 A CB -0.147 18.855 19.000 0.004 0.000 0.801 9 A HN 0.384 nan 8.150 nan 0.000 0.452 10 S N -0.773 114.930 115.700 0.005 0.000 2.568 10 S HA 0.432 4.913 4.470 0.017 0.000 0.232 10 S C 1.633 176.237 174.600 0.007 0.000 0.975 10 S CA 0.274 58.478 58.200 0.006 0.000 0.949 10 S CB 0.454 63.658 63.200 0.006 0.000 0.829 10 S HN 0.695 nan 8.310 nan 0.000 0.479 11 A N 2.296 125.120 122.820 0.007 0.000 1.930 11 A HA -0.067 4.263 4.320 0.017 0.000 0.217 11 A C 2.068 179.657 177.584 0.008 0.000 1.175 11 A CA 0.971 53.012 52.037 0.007 0.000 0.627 11 A CB -0.223 18.781 19.000 0.006 0.000 0.815 11 A HN 0.406 nan 8.150 nan 0.000 0.443 12 E N -0.591 119.614 120.200 0.008 0.000 2.107 12 E HA -0.216 4.144 4.350 0.017 0.000 0.191 12 E C 2.163 178.768 176.600 0.009 0.000 0.982 12 E CA 1.227 57.632 56.400 0.008 0.000 0.809 12 E CB -0.211 29.494 29.700 0.007 0.000 0.756 12 E HN 0.826 nan 8.360 nan 0.000 0.459 13 Q N 0.789 120.594 119.800 0.009 0.000 2.020 13 Q HA -0.148 4.202 4.340 0.017 0.000 0.202 13 Q C 2.177 178.183 176.000 0.011 0.000 0.982 13 Q CA 1.645 57.454 55.803 0.010 0.000 0.838 13 Q CB -0.128 28.615 28.738 0.009 0.000 0.899 13 Q HN 0.219 nan 8.270 nan 0.000 0.423 14 A N 0.697 123.523 122.820 0.011 0.000 1.883 14 A HA -0.200 4.130 4.320 0.017 0.000 0.217 14 A C 2.281 179.873 177.584 0.013 0.000 1.186 14 A CA 1.985 54.029 52.037 0.012 0.000 0.624 14 A CB -1.195 17.812 19.000 0.011 0.000 0.822 14 A HN 0.570 nan 8.150 nan 0.000 0.444 15 A N -0.361 122.467 122.820 0.013 0.000 1.933 15 A HA 0.186 4.516 4.320 0.017 0.000 0.218 15 A C 2.512 180.105 177.584 0.015 0.000 1.175 15 A CA 2.067 54.113 52.037 0.014 0.000 0.628 15 A CB -1.025 17.982 19.000 0.012 0.000 0.814 15 A HN 1.101 nan 8.150 nan 0.000 0.444 16 A N -0.268 122.560 122.820 0.014 0.000 1.883 16 A HA -0.084 4.246 4.320 0.017 0.000 0.217 16 A C 2.151 179.746 177.584 0.017 0.000 1.186 16 A CA 1.814 53.861 52.037 0.015 0.000 0.624 16 A CB -0.714 18.294 19.000 0.013 0.000 0.822 16 A HN 0.745 nan 8.150 nan 0.000 0.444 17 L N -0.058 121.175 121.223 0.016 0.000 1.989 17 L HA -0.164 4.187 4.340 0.017 0.000 0.211 17 L C 2.345 179.227 176.870 0.020 0.000 1.071 17 L CA 1.929 56.779 54.840 0.017 0.000 0.749 17 L CB -0.492 41.577 42.059 0.016 0.000 0.890 17 L HN 0.425 nan 8.230 nan 0.000 0.431 18 L N -0.708 120.527 121.223 0.020 0.000 2.083 18 L HA -0.211 4.140 4.340 0.017 0.000 0.209 18 L C 2.618 179.504 176.870 0.025 0.000 1.083 18 L CA 1.393 56.246 54.840 0.022 0.000 0.752 18 L CB -0.728 41.344 42.059 0.022 0.000 0.899 18 L HN 0.283 nan 8.230 nan 0.000 0.433 19 K N 0.936 121.351 120.400 0.025 0.000 2.057 19 K HA -0.117 4.213 4.320 0.017 0.000 0.207 19 K C 2.015 178.637 176.600 0.037 0.000 1.049 19 K CA 1.690 57.995 56.287 0.030 0.000 0.931 19 K CB -0.421 32.095 32.500 0.026 0.000 0.714 19 K HN 0.215 nan 8.250 nan 0.000 0.440 20 A N 0.078 122.917 122.820 0.032 0.000 2.015 20 A HA -0.057 4.274 4.320 0.017 0.000 0.219 20 A C 1.944 179.550 177.584 0.037 0.000 1.163 20 A CA 1.494 53.552 52.037 0.034 0.000 0.646 20 A CB -0.444 18.571 19.000 0.025 0.000 0.806 20 A HN 0.380 nan 8.150 nan 0.000 0.448 21 M N 0.461 120.080 119.600 0.031 0.000 2.561 21 M HA -0.004 4.487 4.480 0.017 0.000 0.238 21 M C 1.064 177.387 176.300 0.038 0.000 1.131 21 M CA 0.715 56.031 55.300 0.027 0.000 1.046 21 M CB 0.023 32.634 32.600 0.018 0.000 1.532 21 M HN 0.465 nan 8.290 nan 0.000 0.497 22 S N -0.428 115.305 115.700 0.055 0.000 2.596 22 S HA 0.122 4.602 4.470 0.017 0.000 0.248 22 S C -0.177 174.461 174.600 0.063 0.000 1.162 22 S CA -0.531 57.695 58.200 0.044 0.000 1.185 22 S CB -0.480 62.740 63.200 0.033 0.000 0.833 22 S HN 0.383 nan 8.310 nan 0.000 0.472 23 H N 1.457 120.510 119.070 -0.029 0.000 2.782 23 H HA 0.353 4.913 4.556 0.006 0.000 0.347 23 H C -2.563 172.716 175.328 -0.082 0.000 1.038 23 H CA -1.706 54.320 56.048 -0.036 0.000 1.255 23 H CB 2.619 32.374 29.762 -0.011 0.000 1.623 23 H HN 0.029 nan 8.280 nan 0.000 0.525 24 P HA -0.145 nan 4.420 nan 0.000 0.216 24 P C 1.056 178.382 177.300 0.044 0.000 1.150 24 P CA 0.961 64.030 63.100 -0.052 0.000 0.837 24 P CB 0.671 32.290 31.700 -0.135 0.000 0.786 25 K N 0.127 120.664 120.400 0.228 0.000 2.155 25 K HA -0.010 4.321 4.320 0.017 0.000 0.203 25 K C 2.297 178.743 176.600 -0.256 0.000 1.052 25 K CA 0.841 57.097 56.287 -0.052 0.000 0.948 25 K CB -0.528 31.898 32.500 -0.124 0.000 0.728 25 K HN 0.219 nan 8.250 nan 0.000 0.448 26 R N 0.674 120.994 120.500 -0.300 0.000 2.096 26 R HA 0.003 4.353 4.340 0.017 0.000 0.235 26 R C 2.450 178.689 176.300 -0.103 0.000 1.127 26 R CA 0.916 56.875 56.100 -0.234 0.000 0.968 26 R CB -0.458 29.752 30.300 -0.151 0.000 0.861 26 R HN 0.115 nan 8.270 nan 0.000 0.440 27 L N 0.341 121.530 121.223 -0.055 0.000 2.083 27 L HA -0.216 4.135 4.340 0.017 0.000 0.209 27 L C 2.135 178.969 176.870 -0.060 0.000 1.083 27 L CA 0.820 55.629 54.840 -0.051 0.000 0.752 27 L CB -0.416 41.609 42.059 -0.056 0.000 0.899 27 L HN 0.143 nan 8.230 nan 0.000 0.433 28 L N -0.336 120.846 121.223 -0.069 0.000 2.056 28 L HA -0.179 4.172 4.340 0.017 0.000 0.207 28 L C 2.358 179.191 176.870 -0.061 0.000 1.078 28 L CA 1.748 56.551 54.840 -0.062 0.000 0.749 28 L CB -0.646 41.376 42.059 -0.061 0.000 0.901 28 L HN 0.134 nan 8.230 nan 0.000 0.433 29 I N -1.156 119.363 120.570 -0.086 0.000 2.179 29 I HA -0.321 3.859 4.170 0.017 0.000 0.242 29 I C 2.341 178.426 176.117 -0.053 0.000 1.088 29 I CA 1.116 62.368 61.300 -0.081 0.000 1.357 29 I CB -0.263 37.664 38.000 -0.121 0.000 1.051 29 I HN 0.187 nan 8.210 nan 0.000 0.409 30 L N -0.322 120.870 121.223 -0.051 0.000 2.083 30 L HA -0.261 4.089 4.340 0.017 0.000 0.209 30 L C 2.725 179.584 176.870 -0.017 0.000 1.083 30 L CA 1.102 55.926 54.840 -0.027 0.000 0.752 30 L CB -0.699 41.346 42.059 -0.022 0.000 0.899 30 L HN 0.409 nan 8.230 nan 0.000 0.433 31 C N -0.767 118.519 119.300 -0.023 0.000 2.432 31 C HA -0.204 4.266 4.460 0.017 0.000 0.277 31 C C 2.883 177.866 174.990 -0.010 0.000 1.249 31 C CA 0.914 59.922 59.018 -0.016 0.000 1.725 31 C CB -0.405 27.322 27.740 -0.023 0.000 2.028 31 C HN 0.532 nan 8.230 nan 0.000 0.477 32 M N 0.357 119.948 119.600 -0.015 0.000 2.117 32 M HA -0.077 4.413 4.480 0.017 0.000 0.262 32 M C 1.871 178.173 176.300 0.003 0.000 1.065 32 M CA 1.813 57.109 55.300 -0.007 0.000 1.114 32 M CB -0.509 32.084 32.600 -0.011 0.000 1.361 32 M HN 0.287 nan 8.290 nan 0.000 0.408 33 L N -1.313 119.913 121.223 0.005 0.000 2.141 33 L HA -0.053 4.298 4.340 0.017 0.000 0.209 33 L C 1.276 178.157 176.870 0.018 0.000 1.094 33 L CA 0.154 55.007 54.840 0.020 0.000 0.763 33 L CB -0.862 41.215 42.059 0.029 0.000 0.908 33 L HN 0.189 nan 8.230 nan 0.000 0.437 34 S N 0.214 115.920 115.700 0.010 0.000 2.596 34 S HA 0.215 4.696 4.470 0.017 0.000 0.298 34 S C 1.208 175.815 174.600 0.011 0.000 1.255 34 S CA 0.647 58.853 58.200 0.011 0.000 1.083 34 S CB 0.131 63.335 63.200 0.008 0.000 0.837 34 S HN 0.639 nan 8.310 nan 0.000 0.499 35 G N 3.665 112.472 108.800 0.012 0.000 2.159 35 G HA2 -0.219 3.752 3.960 0.017 0.000 0.256 35 G HA3 -0.219 3.752 3.960 0.017 0.000 0.256 35 G C 0.095 175.002 174.900 0.012 0.000 0.977 35 G CA 0.282 45.389 45.100 0.011 0.000 0.652 35 G HN 0.876 nan 8.290 nan 0.000 0.531 36 S N 0.271 115.980 115.700 0.015 0.000 2.501 36 S HA 0.599 5.079 4.470 0.017 0.000 0.301 36 S C -1.250 173.361 174.600 0.019 0.000 1.096 36 S CA -0.807 57.403 58.200 0.017 0.000 1.063 36 S CB 2.261 65.474 63.200 0.020 0.000 1.042 36 S HN 0.081 nan 8.310 nan 0.000 0.494 37 P HA 0.230 nan 4.420 nan 0.000 0.241 37 P C 0.102 177.409 177.300 0.012 0.000 1.191 37 P CA 0.279 63.386 63.100 0.011 0.000 0.771 37 P CB 0.100 31.804 31.700 0.006 0.000 0.929 38 G N -1.286 107.528 108.800 0.022 0.000 1.837 38 G HA2 0.197 4.168 3.960 0.017 0.000 0.207 38 G HA3 0.197 4.168 3.960 0.017 0.000 0.207 38 G C -0.999 173.925 174.900 0.040 0.000 1.659 38 G CA -0.611 44.502 45.100 0.022 0.000 0.956 38 G HN -0.155 nan 8.290 nan 0.000 0.655 39 T N 1.585 116.187 114.554 0.079 0.000 2.856 39 T HA 0.746 5.107 4.350 0.017 0.000 0.283 39 T C 0.814 175.604 174.700 0.150 0.000 1.008 39 T CA -0.019 62.134 62.100 0.088 0.000 0.997 39 T CB 1.620 70.534 68.868 0.077 0.000 0.992 39 T HN 1.310 nan 8.240 nan 0.000 0.454 40 S N 1.611 117.379 115.700 0.114 0.000 2.603 40 S HA 0.527 5.007 4.470 0.017 0.000 0.268 40 S C 1.730 176.420 174.600 0.150 0.000 1.317 40 S CA -0.290 57.998 58.200 0.147 0.000 1.012 40 S CB 0.867 64.115 63.200 0.081 0.000 0.926 40 S HN 0.814 nan 8.310 nan 0.000 0.539 41 A N 2.588 125.517 122.820 0.183 0.000 1.883 41 A HA 0.087 4.417 4.320 0.017 0.000 0.217 41 A C 2.242 179.845 177.584 0.032 0.000 1.186 41 A CA 1.888 53.965 52.037 0.068 0.000 0.624 41 A CB -1.918 17.136 19.000 0.089 0.000 0.822 41 A HN 1.238 nan 8.150 nan 0.000 0.444 42 G N -0.575 108.251 108.800 0.044 0.000 2.442 42 G HA2 -0.299 3.672 3.960 0.017 0.000 0.219 42 G HA3 -0.299 3.672 3.960 0.017 0.000 0.219 42 G C 1.467 176.378 174.900 0.018 0.000 1.141 42 G CA 1.272 46.388 45.100 0.026 0.000 0.763 42 G HN 0.706 nan 8.290 nan 0.000 0.554 43 E N -0.085 120.130 120.200 0.024 0.000 2.106 43 E HA -0.031 4.330 4.350 0.017 0.000 0.192 43 E C 2.464 179.067 176.600 0.005 0.000 0.984 43 E CA 0.516 56.926 56.400 0.016 0.000 0.806 43 E CB -0.200 29.514 29.700 0.023 0.000 0.750 43 E HN 0.475 nan 8.360 nan 0.000 0.458 44 L N 0.199 121.421 121.223 -0.000 0.000 2.109 44 L HA -0.113 4.238 4.340 0.017 0.000 0.207 44 L C 2.584 179.441 176.870 -0.022 0.000 1.086 44 L CA 1.335 56.162 54.840 -0.022 0.000 0.760 44 L CB -0.488 41.540 42.059 -0.051 0.000 0.910 44 L HN 0.189 nan 8.230 nan 0.000 0.437 45 T N -0.576 113.970 114.554 -0.013 0.000 2.665 45 T HA -0.275 4.085 4.350 0.017 0.000 0.268 45 T C 1.990 176.688 174.700 -0.003 0.000 1.035 45 T CA 1.627 63.724 62.100 -0.005 0.000 1.151 45 T CB -0.229 68.639 68.868 0.000 0.000 0.862 45 T HN 0.274 nan 8.240 nan 0.000 0.438 46 R N 0.871 121.370 120.500 -0.001 0.000 2.082 46 R HA -0.122 4.228 4.340 0.017 0.000 0.234 46 R C 2.544 178.842 176.300 -0.005 0.000 1.136 46 R CA 1.999 58.098 56.100 -0.001 0.000 0.935 46 R CB -0.504 29.797 30.300 0.002 0.000 0.842 46 R HN 0.534 nan 8.270 nan 0.000 0.430 47 I N -0.382 120.183 120.570 -0.008 0.000 2.567 47 I HA -0.132 4.048 4.170 0.017 0.000 0.257 47 I C 1.873 177.979 176.117 -0.017 0.000 1.184 47 I CA 2.055 63.347 61.300 -0.013 0.000 1.451 47 I CB -0.636 37.355 38.000 -0.015 0.000 1.089 47 I HN 0.233 nan 8.210 nan 0.000 0.441 48 T N -2.810 111.732 114.554 -0.019 0.000 3.037 48 T HA 0.404 4.764 4.350 0.017 0.000 0.251 48 T C 1.751 176.448 174.700 -0.005 0.000 1.079 48 T CA 0.324 62.411 62.100 -0.020 0.000 1.067 48 T CB -0.415 68.434 68.868 -0.032 0.000 0.948 48 T HN 0.846 nan 8.240 nan 0.000 0.496 49 G N 1.451 110.250 108.800 -0.001 0.000 2.166 49 G HA2 -0.235 3.735 3.960 0.017 0.000 0.260 49 G HA3 -0.235 3.735 3.960 0.017 0.000 0.260 49 G C -0.031 174.877 174.900 0.013 0.000 0.986 49 G CA 0.521 45.624 45.100 0.005 0.000 0.683 49 G HN 0.638 nan 8.290 nan 0.000 0.527 50 L N 1.069 122.303 121.223 0.019 0.000 2.456 50 L HA 0.551 4.902 4.340 0.017 0.000 0.257 50 L C 1.670 178.551 176.870 0.019 0.000 1.162 50 L CA -0.147 54.711 54.840 0.031 0.000 0.808 50 L CB 0.986 43.080 42.059 0.058 0.000 1.136 50 L HN 0.419 nan 8.230 nan 0.000 0.466 51 S N 0.520 116.231 115.700 0.017 0.000 2.572 51 S HA 0.110 4.590 4.470 0.017 0.000 0.267 51 S C 1.063 175.666 174.600 0.005 0.000 1.361 51 S CA -0.108 58.096 58.200 0.008 0.000 1.009 51 S CB 0.997 64.199 63.200 0.002 0.000 0.888 51 S HN 0.702 nan 8.310 nan 0.000 0.553 52 A N 1.344 124.165 122.820 0.001 0.000 1.902 52 A HA -0.043 4.288 4.320 0.017 0.000 0.217 52 A C 2.507 180.086 177.584 -0.009 0.000 1.181 52 A CA 1.939 53.975 52.037 -0.001 0.000 0.623 52 A CB -1.560 17.441 19.000 0.002 0.000 0.818 52 A HN 1.089 nan 8.150 nan 0.000 0.443 53 S N -0.212 115.480 115.700 -0.013 0.000 2.368 53 S HA -0.008 4.473 4.470 0.017 0.000 0.224 53 S C 2.166 176.737 174.600 -0.048 0.000 1.029 53 S CA 1.547 59.731 58.200 -0.026 0.000 0.988 53 S CB -0.502 62.683 63.200 -0.025 0.000 0.838 53 S HN 0.845 nan 8.310 nan 0.000 0.462 54 A N 0.697 123.491 122.820 -0.043 0.000 1.902 54 A HA -0.035 4.295 4.320 0.017 0.000 0.217 54 A C 2.396 179.960 177.584 -0.034 0.000 1.181 54 A CA 2.215 54.208 52.037 -0.072 0.000 0.623 54 A CB -1.598 17.393 19.000 -0.014 0.000 0.818 54 A HN 0.605 nan 8.150 nan 0.000 0.443 55 T N -0.555 114.007 114.554 0.014 0.000 2.746 55 T HA -0.133 4.228 4.350 0.017 0.000 0.267 55 T C 2.263 176.940 174.700 -0.039 0.000 1.039 55 T CA 1.781 63.893 62.100 0.020 0.000 1.142 55 T CB -0.317 68.543 68.868 -0.013 0.000 0.866 55 T HN 0.565 nan 8.240 nan 0.000 0.444 56 S N 0.414 116.082 115.700 -0.053 0.000 2.423 56 S HA -0.138 4.342 4.470 0.017 0.000 0.231 56 S C 2.136 176.692 174.600 -0.073 0.000 1.014 56 S CA 1.373 59.536 58.200 -0.063 0.000 0.965 56 S CB -0.238 62.947 63.200 -0.025 0.000 0.785 56 S HN 0.367 nan 8.310 nan 0.000 0.495 57 Q N 0.997 120.735 119.800 -0.103 0.000 2.020 57 Q HA -0.095 4.255 4.340 0.017 0.000 0.198 57 Q C 1.919 177.824 176.000 -0.158 0.000 0.974 57 Q CA 1.948 57.664 55.803 -0.144 0.000 0.829 57 Q CB -0.796 27.815 28.738 -0.210 0.000 0.894 57 Q HN 0.676 nan 8.270 nan 0.000 0.433 58 H N 0.103 119.096 119.070 -0.129 0.000 2.321 58 H HA -0.161 4.408 4.556 0.020 0.000 0.295 58 H C 2.096 177.335 175.328 -0.147 0.000 1.102 58 H CA 1.880 57.834 56.048 -0.156 0.000 1.266 58 H CB -0.309 29.337 29.762 -0.192 0.000 1.363 58 H HN 0.275 nan 8.280 nan 0.000 0.492 59 L N -0.059 121.123 121.223 -0.070 0.000 2.027 59 L HA -0.123 4.227 4.340 0.017 0.000 0.206 59 L C 2.968 179.798 176.870 -0.066 0.000 1.074 59 L CA 0.966 55.699 54.840 -0.180 0.000 0.745 59 L CB -0.529 41.230 42.059 -0.501 0.000 0.898 59 L HN 0.197 nan 8.230 nan 0.000 0.433 60 A N -0.218 122.581 122.820 -0.035 0.000 1.933 60 A HA -0.176 4.155 4.320 0.017 0.000 0.218 60 A C 2.423 180.010 177.584 0.005 0.000 1.175 60 A CA 1.316 53.359 52.037 0.010 0.000 0.628 60 A CB -0.374 18.627 19.000 0.001 0.000 0.814 60 A HN 0.248 nan 8.150 nan 0.000 0.444 61 R N -0.913 119.578 120.500 -0.015 0.000 2.066 61 R HA 0.015 4.365 4.340 0.017 0.000 0.232 61 R C 2.220 178.525 176.300 0.008 0.000 1.131 61 R CA 1.444 57.539 56.100 -0.008 0.000 0.955 61 R CB -0.708 29.579 30.300 -0.022 0.000 0.851 61 R HN 0.603 nan 8.270 nan 0.000 0.432 62 M N -0.079 119.526 119.600 0.008 0.000 2.149 62 M HA -0.185 4.306 4.480 0.017 0.000 0.261 62 M C 2.443 178.759 176.300 0.027 0.000 1.064 62 M CA 1.570 56.878 55.300 0.013 0.000 1.102 62 M CB -0.342 32.257 32.600 -0.002 0.000 1.369 62 M HN 0.078 nan 8.290 nan 0.000 0.408 63 R N 0.444 120.968 120.500 0.042 0.000 2.075 63 R HA -0.151 4.199 4.340 0.017 0.000 0.232 63 R C 1.432 177.755 176.300 0.039 0.000 1.126 63 R CA 1.711 57.847 56.100 0.059 0.000 0.963 63 R CB -0.086 30.272 30.300 0.096 0.000 0.858 63 R HN 0.262 nan 8.270 nan 0.000 0.435 64 D N 0.569 120.987 120.400 0.030 0.000 2.218 64 D HA -0.135 4.516 4.640 0.017 0.000 0.204 64 D C 1.162 177.472 176.300 0.018 0.000 0.976 64 D CA 1.149 55.161 54.000 0.021 0.000 0.853 64 D CB 0.030 40.838 40.800 0.014 0.000 0.939 64 D HN 0.452 nan 8.370 nan 0.000 0.481 65 E N -0.750 119.461 120.200 0.019 0.000 2.474 65 E HA 0.197 4.558 4.350 0.017 0.000 0.194 65 E C 1.101 177.712 176.600 0.018 0.000 1.041 65 E CA 0.411 56.821 56.400 0.017 0.000 0.874 65 E CB 0.700 30.410 29.700 0.017 0.000 0.914 65 E HN 0.252 nan 8.360 nan 0.000 0.498 66 G N 1.170 109.984 108.800 0.022 0.000 2.144 66 G HA2 -0.235 3.736 3.960 0.017 0.000 0.218 66 G HA3 -0.235 3.736 3.960 0.017 0.000 0.218 66 G C 0.728 175.642 174.900 0.023 0.000 0.988 66 G CA 0.054 45.167 45.100 0.022 0.000 0.659 66 G HN 0.144 nan 8.290 nan 0.000 0.522 67 L N 0.387 121.625 121.223 0.025 0.000 2.131 67 L HA 0.442 4.792 4.340 0.017 0.000 0.206 67 L C 1.734 178.623 176.870 0.032 0.000 1.087 67 L CA 2.023 56.878 54.840 0.024 0.000 0.767 67 L CB -0.147 41.922 42.059 0.018 0.000 0.917 67 L HN 0.707 nan 8.230 nan 0.000 0.441 68 I N -3.993 116.605 120.570 0.045 0.000 3.074 68 I HA 0.660 4.840 4.170 0.017 0.000 0.310 68 I C -1.466 174.700 176.117 0.082 0.000 1.153 68 I CA -0.996 60.346 61.300 0.070 0.000 0.993 68 I CB 2.376 40.433 38.000 0.094 0.000 1.237 68 I HN -0.062 nan 8.210 nan 0.000 0.443 69 D N 1.703 122.156 120.400 0.088 0.000 2.636 69 D HA 0.733 5.384 4.640 0.017 0.000 0.275 69 D C -1.064 175.261 176.300 0.042 0.000 1.130 69 D CA -0.581 53.458 54.000 0.064 0.000 1.031 69 D CB 1.700 42.515 40.800 0.026 0.000 1.451 69 D HN 0.799 nan 8.370 nan 0.000 0.505 70 S N -1.511 114.158 115.700 -0.052 0.000 2.546 70 S HA 0.598 5.079 4.470 0.017 0.000 0.274 70 S C -1.211 173.282 174.600 -0.179 0.000 1.121 70 S CA -1.017 57.036 58.200 -0.246 0.000 0.887 70 S CB 1.692 64.660 63.200 -0.387 0.000 1.094 70 S HN 0.718 nan 8.310 nan 0.000 0.474 71 Q N 1.436 121.107 119.800 -0.214 0.000 2.330 71 Q HA 0.608 4.959 4.340 0.017 0.000 0.269 71 Q C -1.012 174.901 176.000 -0.145 0.000 1.022 71 Q CA -0.860 54.864 55.803 -0.132 0.000 0.796 71 Q CB 2.084 30.767 28.738 -0.091 0.000 1.271 71 Q HN 0.770 nan 8.270 nan 0.000 0.450 72 R N 2.151 122.589 120.500 -0.103 0.000 2.599 72 R HA 0.359 4.709 4.340 0.017 0.000 0.295 72 R C -1.362 174.905 176.300 -0.055 0.000 0.963 72 R CA -0.158 55.891 56.100 -0.086 0.000 0.883 72 R CB 1.208 31.462 30.300 -0.077 0.000 1.171 72 R HN 0.945 nan 8.270 nan 0.000 0.450 73 D N 2.928 123.301 120.400 -0.045 0.000 2.758 73 D HA 0.288 4.939 4.640 0.017 0.000 0.262 73 D C 0.491 176.777 176.300 -0.023 0.000 1.113 73 D CA -0.363 53.619 54.000 -0.030 0.000 1.114 73 D CB 0.343 41.127 40.800 -0.027 0.000 1.363 73 D HN 0.378 nan 8.370 nan 0.000 0.617 74 A N -1.034 121.776 122.820 -0.017 0.000 2.015 74 A HA -0.132 4.198 4.320 0.017 0.000 0.219 74 A C 1.933 179.510 177.584 -0.011 0.000 1.163 74 A CA 1.644 53.674 52.037 -0.012 0.000 0.646 74 A CB -0.679 18.316 19.000 -0.010 0.000 0.806 74 A HN 0.461 nan 8.150 nan 0.000 0.448 75 Q N -1.285 118.508 119.800 -0.012 0.000 2.297 75 Q HA 0.183 4.533 4.340 0.017 0.000 0.203 75 Q C 0.248 176.242 176.000 -0.008 0.000 0.931 75 Q CA 1.093 56.891 55.803 -0.008 0.000 0.885 75 Q CB 0.432 29.166 28.738 -0.007 0.000 0.991 75 Q HN 0.798 nan 8.270 nan 0.000 0.498 76 R N -1.523 118.967 120.500 -0.017 0.000 2.752 76 R HA 0.502 4.853 4.340 0.017 0.000 0.277 76 R C -1.610 174.661 176.300 -0.048 0.000 1.024 76 R CA -0.586 55.503 56.100 -0.018 0.000 0.866 76 R CB 0.397 30.693 30.300 -0.006 0.000 1.278 76 R HN -0.085 nan 8.270 nan 0.000 0.473 77 I N 1.460 121.993 120.570 -0.062 0.000 2.433 77 I HA 0.511 4.692 4.170 0.017 0.000 0.292 77 I C -0.652 175.335 176.117 -0.217 0.000 1.001 77 I CA -0.999 60.201 61.300 -0.166 0.000 1.119 77 I CB 1.576 39.468 38.000 -0.180 0.000 1.289 77 I HN 0.313 nan 8.210 nan 0.000 0.438 78 L N 5.876 126.900 121.223 -0.332 0.000 2.370 78 L HA 0.552 4.902 4.340 0.017 0.000 0.266 78 L C -1.333 175.281 176.870 -0.426 0.000 1.002 78 L CA -0.818 53.882 54.840 -0.235 0.000 0.818 78 L CB 2.208 44.215 42.059 -0.088 0.000 1.325 78 L HN 0.413 nan 8.230 nan 0.000 0.418 79 Y N 0.005 120.305 120.300 0.000 0.000 2.509 79 Y HA 0.666 5.227 4.550 0.018 0.000 0.341 79 Y C 0.175 176.075 175.900 -0.000 0.000 1.038 79 Y CA -0.529 57.572 58.100 0.000 0.000 1.089 79 Y CB 2.401 40.861 38.460 0.001 0.000 1.241 79 Y HN 0.461 nan 8.280 nan 0.000 0.468 80 S N 1.698 117.483 115.700 0.142 0.000 2.607 80 S HA 0.511 4.991 4.470 0.017 0.000 0.273 80 S C -1.383 173.259 174.600 0.070 0.000 1.148 80 S CA -0.774 57.471 58.200 0.076 0.000 0.833 80 S CB 1.429 64.650 63.200 0.036 0.000 1.130 80 S HN 0.331 nan 8.310 nan 0.000 0.470 81 I N 2.708 123.305 120.570 0.046 0.000 2.471 81 I HA 0.218 4.399 4.170 0.017 0.000 0.286 81 I C 1.070 177.206 176.117 0.030 0.000 1.079 81 I CA 0.196 61.517 61.300 0.035 0.000 1.398 81 I CB 1.036 39.051 38.000 0.024 0.000 1.403 81 I HN 0.736 nan 8.210 nan 0.000 0.530 82 K N 6.151 126.569 120.400 0.031 0.000 2.190 82 K HA 0.035 4.366 4.320 0.017 0.000 0.202 82 K C 0.686 177.297 176.600 0.019 0.000 1.045 82 K CA 0.790 57.092 56.287 0.024 0.000 0.976 82 K CB 0.056 32.573 32.500 0.028 0.000 0.849 82 K HN 0.481 nan 8.250 nan 0.000 0.468 83 N N 1.913 120.625 118.700 0.019 0.000 2.406 83 N HA 0.013 4.763 4.740 0.017 0.000 0.251 83 N C 0.023 175.542 175.510 0.015 0.000 1.069 83 N CA 0.177 53.237 53.050 0.016 0.000 0.947 83 N CB 0.948 39.444 38.487 0.016 0.000 1.111 83 N HN 0.125 nan 8.380 nan 0.000 0.497 84 E N 2.761 122.969 120.200 0.013 0.000 2.209 84 E HA -0.149 4.211 4.350 0.017 0.000 0.196 84 E C 1.387 177.994 176.600 0.012 0.000 0.993 84 E CA 0.701 57.109 56.400 0.012 0.000 0.819 84 E CB -0.157 29.550 29.700 0.011 0.000 0.745 84 E HN 0.726 nan 8.360 nan 0.000 0.477 85 A N 0.921 123.748 122.820 0.012 0.000 1.986 85 A HA -0.177 4.153 4.320 0.017 0.000 0.220 85 A C 2.590 180.182 177.584 0.014 0.000 1.171 85 A CA 1.463 53.507 52.037 0.013 0.000 0.640 85 A CB -0.614 18.394 19.000 0.013 0.000 0.811 85 A HN 0.154 nan 8.150 nan 0.000 0.451 86 V N 0.576 120.499 119.914 0.014 0.000 2.261 86 V HA -0.334 3.797 4.120 0.017 0.000 0.246 86 V C 2.172 178.274 176.094 0.013 0.000 1.047 86 V CA 2.429 64.737 62.300 0.013 0.000 1.015 86 V CB -1.187 30.644 31.823 0.012 0.000 0.642 86 V HN 0.690 nan 8.190 nan 0.000 0.446 87 N N 0.355 119.063 118.700 0.013 0.000 2.149 87 N HA -0.151 4.599 4.740 0.017 0.000 0.188 87 N C 1.870 177.388 175.510 0.015 0.000 1.019 87 N CA 1.282 54.340 53.050 0.013 0.000 0.857 87 N CB -0.350 38.145 38.487 0.012 0.000 0.997 87 N HN 0.503 nan 8.380 nan 0.000 0.426 88 A N 1.128 123.956 122.820 0.014 0.000 1.898 88 A HA -0.090 4.240 4.320 0.017 0.000 0.216 88 A C 2.042 179.638 177.584 0.019 0.000 1.181 88 A CA 0.942 52.988 52.037 0.015 0.000 0.620 88 A CB -0.380 18.628 19.000 0.013 0.000 0.819 88 A HN 0.143 nan 8.150 nan 0.000 0.442 89 I N -0.128 120.454 120.570 0.020 0.000 2.252 89 I HA -0.194 3.987 4.170 0.017 0.000 0.245 89 I C 2.407 178.543 176.117 0.032 0.000 1.102 89 I CA 1.186 62.502 61.300 0.026 0.000 1.385 89 I CB -1.038 36.977 38.000 0.025 0.000 1.064 89 I HN 0.304 nan 8.210 nan 0.000 0.414 90 I N 1.130 121.714 120.570 0.024 0.000 2.163 90 I HA -0.306 3.875 4.170 0.017 0.000 0.243 90 I C 2.773 178.909 176.117 0.032 0.000 1.085 90 I CA 1.510 62.825 61.300 0.024 0.000 1.347 90 I CB -0.394 37.614 38.000 0.013 0.000 1.044 90 I HN 0.136 nan 8.210 nan 0.000 0.408 91 A N 0.148 122.984 122.820 0.027 0.000 1.908 91 A HA -0.222 4.109 4.320 0.017 0.000 0.218 91 A C 2.370 179.975 177.584 0.035 0.000 1.181 91 A CA 2.507 54.560 52.037 0.028 0.000 0.627 91 A CB -1.111 17.901 19.000 0.020 0.000 0.818 91 A HN 0.408 nan 8.150 nan 0.000 0.445 92 T N 0.510 115.085 114.554 0.036 0.000 2.746 92 T HA -0.087 4.273 4.350 0.017 0.000 0.267 92 T C 1.809 176.548 174.700 0.066 0.000 1.039 92 T CA 1.443 63.565 62.100 0.038 0.000 1.142 92 T CB -0.387 68.500 68.868 0.031 0.000 0.866 92 T HN 0.375 nan 8.240 nan 0.000 0.444 93 L N 0.503 121.786 121.223 0.101 0.000 2.046 93 L HA -0.118 4.232 4.340 0.017 0.000 0.208 93 L C 2.777 179.786 176.870 0.233 0.000 1.077 93 L CA 1.340 56.304 54.840 0.207 0.000 0.747 93 L CB -0.505 41.651 42.059 0.162 0.000 0.896 93 L HN 0.214 nan 8.230 nan 0.000 0.432 94 K N 0.154 120.629 120.400 0.125 0.000 2.020 94 K HA -0.204 4.127 4.320 0.017 0.000 0.212 94 K C 1.867 178.516 176.600 0.081 0.000 1.050 94 K CA 1.810 58.156 56.287 0.097 0.000 0.929 94 K CB -0.349 32.184 32.500 0.053 0.000 0.714 94 K HN 0.348 nan 8.250 nan 0.000 0.443 95 N N 0.506 119.237 118.700 0.051 0.000 2.244 95 N HA -0.110 4.641 4.740 0.017 0.000 0.183 95 N C 1.840 177.347 175.510 -0.006 0.000 1.016 95 N CA 0.786 53.848 53.050 0.021 0.000 0.866 95 N CB -0.361 38.131 38.487 0.009 0.000 0.980 95 N HN -0.019 nan 8.380 nan 0.000 0.430 96 V N -0.248 119.656 119.914 -0.018 0.000 2.323 96 V HA -0.150 3.981 4.120 0.017 0.000 0.244 96 V C 1.361 177.315 176.094 -0.233 0.000 1.041 96 V CA 1.309 63.511 62.300 -0.163 0.000 1.025 96 V CB -0.586 31.072 31.823 -0.275 0.000 0.656 96 V HN 0.224 nan 8.190 nan 0.000 0.451 97 Y N -1.020 119.278 120.300 -0.004 0.000 2.482 97 Y HA 0.199 4.754 4.550 0.009 0.000 0.270 97 Y C 1.349 177.246 175.900 -0.004 0.000 1.152 97 Y CA -0.375 57.722 58.100 -0.004 0.000 1.292 97 Y CB -0.064 38.393 38.460 -0.005 0.000 1.070 97 Y HN 0.268 nan 8.280 nan 0.000 0.528 98 C N 0.000 119.362 119.300 0.104 0.000 2.653 98 C HA 0.000 4.470 4.460 0.017 0.000 0.325 98 C CA 0.000 59.053 59.018 0.058 0.000 1.963 98 C CB 0.000 27.771 27.740 0.052 0.000 2.134 98 C HN 0.000 nan 8.230 nan 0.000 0.568