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_A 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 0.000 0.000 1.302 2 T N 0.598 115.152 114.554 0.000 0.000 2.746 2 T HA -0.081 4.288 4.350 0.030 0.000 0.267 2 T C 1.319 176.019 174.700 0.001 0.000 1.039 2 T CA 1.985 64.085 62.100 0.001 0.000 1.142 2 T CB -0.101 68.767 68.868 0.000 0.000 0.866 2 T HN 0.358 nan 8.240 nan 0.000 0.444 3 E N 0.841 121.041 120.200 0.001 0.000 2.077 3 E HA -0.035 4.334 4.350 0.030 0.000 0.193 3 E C 1.970 178.571 176.600 0.002 0.000 0.989 3 E CA 0.435 56.835 56.400 0.001 0.000 0.800 3 E CB -0.492 29.209 29.700 0.001 0.000 0.746 3 E HN 0.241 nan 8.360 nan 0.000 0.452 4 L N 0.395 121.619 121.223 0.002 0.000 2.017 4 L HA -0.109 4.250 4.340 0.030 0.000 0.208 4 L C 2.040 178.912 176.870 0.002 0.000 1.073 4 L CA 2.170 57.012 54.840 0.002 0.000 0.745 4 L CB -0.843 41.217 42.059 0.002 0.000 0.894 4 L HN 0.123 nan 8.230 nan 0.000 0.432 5 A N -1.343 121.479 122.820 0.002 0.000 1.972 5 A HA -0.229 4.109 4.320 0.030 0.000 0.219 5 A C 2.179 179.765 177.584 0.002 0.000 1.169 5 A CA 1.751 53.789 52.037 0.002 0.000 0.635 5 A CB -0.491 18.510 19.000 0.002 0.000 0.810 5 A HN 0.675 nan 8.150 nan 0.000 0.446 6 Q N -1.702 118.100 119.800 0.002 0.000 2.187 6 Q HA 0.059 4.417 4.340 0.030 0.000 0.199 6 Q C 1.582 177.584 176.000 0.003 0.000 0.957 6 Q CA 1.011 56.816 55.803 0.003 0.000 0.857 6 Q CB -0.019 28.720 28.738 0.003 0.000 0.929 6 Q HN 0.500 nan 8.270 nan 0.000 0.453 7 L N 0.495 121.720 121.223 0.004 0.000 2.590 7 L HA 0.006 4.364 4.340 0.030 0.000 0.227 7 L C 2.086 178.959 176.870 0.005 0.000 1.099 7 L CA 0.767 55.610 54.840 0.005 0.000 0.872 7 L CB 0.076 42.138 42.059 0.005 0.000 1.088 7 L HN 0.168 nan 8.230 nan 0.000 0.479 8 Q N -0.805 118.997 119.800 0.004 0.000 2.124 8 Q HA -0.133 4.225 4.340 0.030 0.000 0.202 8 Q C 1.809 177.812 176.000 0.005 0.000 0.977 8 Q CA 1.596 57.401 55.803 0.004 0.000 0.850 8 Q CB -0.591 28.149 28.738 0.004 0.000 0.901 8 Q HN 0.357 nan 8.270 nan 0.000 0.429 9 A N 0.639 123.461 122.820 0.004 0.000 2.172 9 A HA -0.019 4.319 4.320 0.030 0.000 0.216 9 A C 1.824 179.411 177.584 0.005 0.000 1.154 9 A CA 1.241 53.281 52.037 0.004 0.000 0.701 9 A CB -0.132 18.871 19.000 0.004 0.000 0.789 9 A HN 0.355 nan 8.150 nan 0.000 0.465 10 S N -1.423 114.280 115.700 0.006 0.000 2.559 10 S HA 0.390 4.878 4.470 0.030 0.000 0.226 10 S C 1.753 176.357 174.600 0.007 0.000 1.000 10 S CA 0.296 58.500 58.200 0.007 0.000 0.948 10 S CB 0.376 63.580 63.200 0.007 0.000 0.870 10 S HN 0.702 nan 8.310 nan 0.000 0.497 11 A N 1.914 124.738 122.820 0.007 0.000 2.015 11 A HA -0.066 4.273 4.320 0.030 0.000 0.219 11 A C 1.894 179.483 177.584 0.008 0.000 1.163 11 A CA 1.105 53.146 52.037 0.008 0.000 0.646 11 A CB -0.236 18.768 19.000 0.007 0.000 0.806 11 A HN 0.489 nan 8.150 nan 0.000 0.448 12 E N -0.163 120.042 120.200 0.008 0.000 2.112 12 E HA -0.194 4.174 4.350 0.030 0.000 0.190 12 E C 2.340 178.946 176.600 0.010 0.000 0.979 12 E CA 1.170 57.575 56.400 0.008 0.000 0.814 12 E CB -0.188 29.517 29.700 0.007 0.000 0.762 12 E HN 0.939 nan 8.360 nan 0.000 0.460 13 Q N 0.734 120.540 119.800 0.009 0.000 2.083 13 Q HA -0.008 4.350 4.340 0.030 0.000 0.198 13 Q C 2.261 178.268 176.000 0.012 0.000 0.969 13 Q CA 1.131 56.940 55.803 0.010 0.000 0.838 13 Q CB -0.292 28.452 28.738 0.010 0.000 0.900 13 Q HN 0.109 nan 8.270 nan 0.000 0.436 14 A N 2.150 124.976 122.820 0.011 0.000 1.865 14 A HA -0.140 4.199 4.320 0.030 0.000 0.217 14 A C 2.514 180.107 177.584 0.014 0.000 1.191 14 A CA 2.179 54.224 52.037 0.013 0.000 0.623 14 A CB -1.141 17.866 19.000 0.011 0.000 0.826 14 A HN 0.547 nan 8.150 nan 0.000 0.444 15 A N -0.296 122.533 122.820 0.014 0.000 1.908 15 A HA 0.105 4.444 4.320 0.030 0.000 0.218 15 A C 2.527 180.121 177.584 0.017 0.000 1.181 15 A CA 2.365 54.411 52.037 0.015 0.000 0.627 15 A CB -1.084 17.924 19.000 0.013 0.000 0.818 15 A HN 1.157 nan 8.150 nan 0.000 0.445 16 A N -0.513 122.317 122.820 0.016 0.000 1.877 16 A HA -0.059 4.279 4.320 0.030 0.000 0.216 16 A C 2.173 179.769 177.584 0.019 0.000 1.186 16 A CA 1.748 53.795 52.037 0.017 0.000 0.620 16 A CB -0.678 18.331 19.000 0.014 0.000 0.822 16 A HN 0.729 nan 8.150 nan 0.000 0.443 17 L N -0.164 121.070 121.223 0.019 0.000 2.012 17 L HA -0.145 4.213 4.340 0.030 0.000 0.210 17 L C 2.344 179.228 176.870 0.023 0.000 1.073 17 L CA 1.778 56.631 54.840 0.020 0.000 0.748 17 L CB -0.345 41.725 42.059 0.018 0.000 0.891 17 L HN 0.418 nan 8.230 nan 0.000 0.431 18 L N -0.561 120.676 121.223 0.023 0.000 2.083 18 L HA -0.234 4.124 4.340 0.030 0.000 0.209 18 L C 2.637 179.525 176.870 0.029 0.000 1.083 18 L CA 1.735 56.591 54.840 0.026 0.000 0.752 18 L CB -0.660 41.414 42.059 0.025 0.000 0.899 18 L HN 0.348 nan 8.230 nan 0.000 0.433 19 K N 0.613 121.030 120.400 0.028 0.000 2.097 19 K HA -0.155 4.183 4.320 0.030 0.000 0.206 19 K C 2.110 178.735 176.600 0.042 0.000 1.049 19 K CA 1.299 57.606 56.287 0.033 0.000 0.933 19 K CB -0.074 32.443 32.500 0.028 0.000 0.717 19 K HN 0.238 nan 8.250 nan 0.000 0.442 20 A N 0.662 123.504 122.820 0.036 0.000 2.019 20 A HA -0.095 4.243 4.320 0.030 0.000 0.219 20 A C 1.909 179.521 177.584 0.046 0.000 1.164 20 A CA 1.418 53.479 52.037 0.040 0.000 0.644 20 A CB -0.362 18.656 19.000 0.029 0.000 0.805 20 A HN 0.377 nan 8.150 nan 0.000 0.449 21 M N 0.275 119.899 119.600 0.040 0.000 2.502 21 M HA 0.001 4.499 4.480 0.030 0.000 0.243 21 M C 1.147 177.477 176.300 0.049 0.000 1.130 21 M CA 0.683 56.005 55.300 0.037 0.000 1.055 21 M CB 0.066 32.682 32.600 0.027 0.000 1.457 21 M HN 0.451 nan 8.290 nan 0.000 0.488 22 S N -0.119 115.617 115.700 0.060 0.000 2.930 22 S HA 0.069 4.557 4.470 0.030 0.000 0.257 22 S C -0.052 174.592 174.600 0.075 0.000 1.208 22 S CA -0.339 57.892 58.200 0.051 0.000 1.233 22 S CB -0.773 62.450 63.200 0.039 0.000 0.900 22 S HN 0.367 nan 8.310 nan 0.000 0.472 23 H N 1.244 120.303 119.070 -0.019 0.000 2.667 23 H HA 0.347 4.920 4.556 0.029 0.000 0.353 23 H C -2.484 172.798 175.328 -0.077 0.000 1.072 23 H CA -1.811 54.218 56.048 -0.032 0.000 1.214 23 H CB 2.575 32.334 29.762 -0.007 0.000 1.600 23 H HN 0.001 nan 8.280 nan 0.000 0.527 24 P HA -0.140 nan 4.420 nan 0.000 0.216 24 P C 1.097 178.416 177.300 0.032 0.000 1.150 24 P CA 1.030 64.090 63.100 -0.066 0.000 0.837 24 P CB 0.638 32.249 31.700 -0.148 0.000 0.786 25 K N 0.037 120.549 120.400 0.187 0.000 2.155 25 K HA -0.014 4.324 4.320 0.030 0.000 0.203 25 K C 2.241 178.754 176.600 -0.144 0.000 1.052 25 K CA 0.835 57.118 56.287 -0.007 0.000 0.948 25 K CB -0.477 31.977 32.500 -0.077 0.000 0.728 25 K HN 0.225 nan 8.250 nan 0.000 0.448 26 R N 0.677 121.083 120.500 -0.156 0.000 2.096 26 R HA -0.002 4.357 4.340 0.030 0.000 0.235 26 R C 2.453 178.715 176.300 -0.064 0.000 1.127 26 R CA 0.865 56.873 56.100 -0.154 0.000 0.968 26 R CB -0.402 29.840 30.300 -0.096 0.000 0.861 26 R HN 0.126 nan 8.270 nan 0.000 0.440 27 L N 0.626 121.832 121.223 -0.029 0.000 2.056 27 L HA -0.170 4.188 4.340 0.030 0.000 0.207 27 L C 2.385 179.232 176.870 -0.038 0.000 1.078 27 L CA 1.140 55.963 54.840 -0.029 0.000 0.749 27 L CB -0.435 41.603 42.059 -0.035 0.000 0.901 27 L HN 0.200 nan 8.230 nan 0.000 0.433 28 L N -0.471 120.724 121.223 -0.047 0.000 2.046 28 L HA -0.248 4.111 4.340 0.030 0.000 0.208 28 L C 2.510 179.352 176.870 -0.047 0.000 1.077 28 L CA 1.361 56.174 54.840 -0.045 0.000 0.747 28 L CB -0.498 41.532 42.059 -0.048 0.000 0.896 28 L HN 0.232 nan 8.230 nan 0.000 0.432 29 I N 0.005 120.534 120.570 -0.068 0.000 2.127 29 I HA -0.340 3.849 4.170 0.030 0.000 0.241 29 I C 2.487 178.578 176.117 -0.043 0.000 1.075 29 I CA 1.561 62.818 61.300 -0.071 0.000 1.334 29 I CB -0.257 37.676 38.000 -0.111 0.000 1.040 29 I HN 0.203 nan 8.210 nan 0.000 0.405 30 L N -0.416 120.785 121.223 -0.036 0.000 2.083 30 L HA -0.260 4.098 4.340 0.030 0.000 0.209 30 L C 2.728 179.594 176.870 -0.007 0.000 1.083 30 L CA 1.101 55.932 54.840 -0.015 0.000 0.752 30 L CB -0.756 41.298 42.059 -0.009 0.000 0.899 30 L HN 0.423 nan 8.230 nan 0.000 0.433 31 C N -0.721 118.572 119.300 -0.011 0.000 2.432 31 C HA -0.202 4.276 4.460 0.030 0.000 0.277 31 C C 2.867 177.855 174.990 -0.004 0.000 1.249 31 C CA 0.804 59.819 59.018 -0.006 0.000 1.725 31 C CB -0.467 27.267 27.740 -0.010 0.000 2.028 31 C HN 0.527 nan 8.230 nan 0.000 0.477 32 M N 0.452 120.046 119.600 -0.009 0.000 2.149 32 M HA -0.084 4.414 4.480 0.030 0.000 0.261 32 M C 1.832 178.135 176.300 0.005 0.000 1.064 32 M CA 1.752 57.050 55.300 -0.004 0.000 1.102 32 M CB -0.568 32.026 32.600 -0.010 0.000 1.369 32 M HN 0.299 nan 8.290 nan 0.000 0.408 33 L N -0.969 120.258 121.223 0.007 0.000 2.291 33 L HA -0.028 4.331 4.340 0.030 0.000 0.214 33 L C 0.656 177.537 176.870 0.019 0.000 1.120 33 L CA -0.158 54.694 54.840 0.020 0.000 0.799 33 L CB -0.728 41.348 42.059 0.028 0.000 0.925 33 L HN 0.057 nan 8.230 nan 0.000 0.446 34 S N 0.497 116.205 115.700 0.013 0.000 2.544 34 S HA 0.220 4.708 4.470 0.030 0.000 0.290 34 S C 1.277 175.885 174.600 0.013 0.000 1.276 34 S CA 0.603 58.811 58.200 0.014 0.000 1.075 34 S CB 0.653 63.860 63.200 0.011 0.000 0.849 34 S HN 0.604 nan 8.310 nan 0.000 0.494 35 G N 2.957 111.766 108.800 0.014 0.000 2.245 35 G HA2 -0.281 3.697 3.960 0.030 0.000 0.264 35 G HA3 -0.281 3.697 3.960 0.030 0.000 0.264 35 G C 0.216 175.125 174.900 0.014 0.000 0.985 35 G CA 0.253 45.360 45.100 0.013 0.000 0.625 35 G HN 0.804 nan 8.290 nan 0.000 0.536 36 S N 2.421 118.131 115.700 0.017 0.000 2.128 36 S HA 0.484 4.972 4.470 0.030 0.000 0.157 36 S C -2.236 172.379 174.600 0.026 0.000 1.650 36 S CA -0.575 57.636 58.200 0.019 0.000 1.269 36 S CB 2.355 65.566 63.200 0.018 0.000 1.227 36 S HN 0.506 nan 8.310 nan 0.000 0.405 37 P HA 0.336 nan 4.420 nan 0.000 0.274 37 P C 0.652 177.967 177.300 0.025 0.000 1.237 37 P CA 0.392 63.508 63.100 0.027 0.000 0.793 37 P CB 0.425 32.135 31.700 0.018 0.000 0.977 38 G N 0.424 109.241 108.800 0.028 0.000 2.326 38 G HA2 -0.149 3.830 3.960 0.030 0.000 0.286 38 G HA3 -0.149 3.830 3.960 0.030 0.000 0.286 38 G C -0.132 174.790 174.900 0.038 0.000 1.096 38 G CA -0.154 44.956 45.100 0.016 0.000 1.003 38 G HN 0.673 nan 8.290 nan 0.000 0.503 39 T N 0.924 115.524 114.554 0.077 0.000 2.829 39 T HA 0.660 5.028 4.350 0.030 0.000 0.282 39 T C 0.841 175.636 174.700 0.158 0.000 0.990 39 T CA 0.213 62.367 62.100 0.090 0.000 1.028 39 T CB 1.530 70.443 68.868 0.076 0.000 0.951 39 T HN 1.128 nan 8.240 nan 0.000 0.460 40 S N 1.883 117.655 115.700 0.120 0.000 2.603 40 S HA 0.482 4.970 4.470 0.030 0.000 0.268 40 S C 1.741 176.437 174.600 0.161 0.000 1.317 40 S CA -0.405 57.889 58.200 0.156 0.000 1.012 40 S CB 0.885 64.136 63.200 0.084 0.000 0.926 40 S HN 0.794 nan 8.310 nan 0.000 0.539 41 A N 2.572 125.514 122.820 0.204 0.000 1.908 41 A HA 0.060 4.398 4.320 0.030 0.000 0.218 41 A C 2.218 179.822 177.584 0.034 0.000 1.181 41 A CA 1.880 53.964 52.037 0.078 0.000 0.627 41 A CB -1.849 17.214 19.000 0.105 0.000 0.818 41 A HN 1.180 nan 8.150 nan 0.000 0.445 42 G N -0.713 108.114 108.800 0.046 0.000 2.442 42 G HA2 -0.270 3.708 3.960 0.030 0.000 0.219 42 G HA3 -0.270 3.708 3.960 0.030 0.000 0.219 42 G C 1.469 176.379 174.900 0.017 0.000 1.141 42 G CA 1.164 46.280 45.100 0.026 0.000 0.763 42 G HN 0.691 nan 8.290 nan 0.000 0.554 43 E N -0.127 120.086 120.200 0.023 0.000 2.106 43 E HA -0.032 4.336 4.350 0.030 0.000 0.192 43 E C 2.472 179.073 176.600 0.002 0.000 0.984 43 E CA 0.496 56.904 56.400 0.014 0.000 0.806 43 E CB -0.167 29.546 29.700 0.021 0.000 0.750 43 E HN 0.471 nan 8.360 nan 0.000 0.458 44 L N 0.120 121.340 121.223 -0.005 0.000 2.109 44 L HA -0.109 4.249 4.340 0.030 0.000 0.207 44 L C 2.588 179.438 176.870 -0.034 0.000 1.086 44 L CA 1.218 56.039 54.840 -0.031 0.000 0.760 44 L CB -0.402 41.619 42.059 -0.064 0.000 0.910 44 L HN 0.166 nan 8.230 nan 0.000 0.437 45 T N -0.578 113.963 114.554 -0.023 0.000 2.684 45 T HA -0.264 4.104 4.350 0.030 0.000 0.267 45 T C 2.015 176.708 174.700 -0.011 0.000 1.036 45 T CA 1.528 63.619 62.100 -0.016 0.000 1.148 45 T CB -0.230 68.636 68.868 -0.004 0.000 0.863 45 T HN 0.259 nan 8.240 nan 0.000 0.436 46 R N 0.384 120.880 120.500 -0.007 0.000 2.152 46 R HA 0.041 4.399 4.340 0.030 0.000 0.232 46 R C 1.948 178.243 176.300 -0.009 0.000 1.117 46 R CA 1.161 57.258 56.100 -0.005 0.000 0.981 46 R CB -0.228 30.072 30.300 -0.001 0.000 0.870 46 R HN 0.426 nan 8.270 nan 0.000 0.451 47 I N -0.429 120.132 120.570 -0.014 0.000 3.462 47 I HA -0.068 4.121 4.170 0.030 0.000 0.290 47 I C 1.926 178.028 176.117 -0.024 0.000 1.236 47 I CA 0.720 62.009 61.300 -0.017 0.000 1.418 47 I CB 0.294 38.284 38.000 -0.018 0.000 1.102 47 I HN 0.216 nan 8.210 nan 0.000 0.441 48 T N -1.898 112.637 114.554 -0.031 0.000 3.023 48 T HA 0.105 4.474 4.350 0.030 0.000 0.266 48 T C 1.804 176.493 174.700 -0.018 0.000 1.093 48 T CA 0.703 62.781 62.100 -0.037 0.000 1.129 48 T CB -0.042 68.791 68.868 -0.058 0.000 0.899 48 T HN 0.460 nan 8.240 nan 0.000 0.491 49 G N 1.237 110.030 108.800 -0.012 0.000 2.168 49 G HA2 -0.238 3.740 3.960 0.030 0.000 0.263 49 G HA3 -0.238 3.740 3.960 0.030 0.000 0.263 49 G C 0.031 174.934 174.900 0.005 0.000 0.977 49 G CA 0.516 45.615 45.100 -0.003 0.000 0.659 49 G HN 0.638 nan 8.290 nan 0.000 0.533 50 L N 1.064 122.291 121.223 0.006 0.000 2.454 50 L HA 0.568 4.926 4.340 0.030 0.000 0.256 50 L C 1.625 178.504 176.870 0.015 0.000 1.136 50 L CA -0.228 54.624 54.840 0.020 0.000 0.804 50 L CB 0.974 43.054 42.059 0.034 0.000 1.181 50 L HN 0.402 nan 8.230 nan 0.000 0.469 51 S N 0.083 115.795 115.700 0.020 0.000 2.589 51 S HA 0.211 4.699 4.470 0.030 0.000 0.265 51 S C 0.939 175.545 174.600 0.010 0.000 1.342 51 S CA -0.142 58.066 58.200 0.013 0.000 1.005 51 S CB 1.329 64.535 63.200 0.011 0.000 0.909 51 S HN 0.686 nan 8.310 nan 0.000 0.555 52 A N 1.919 124.742 122.820 0.007 0.000 1.902 52 A HA -0.047 4.291 4.320 0.030 0.000 0.217 52 A C 2.491 180.077 177.584 0.003 0.000 1.181 52 A CA 1.891 53.931 52.037 0.006 0.000 0.623 52 A CB -1.682 17.324 19.000 0.009 0.000 0.818 52 A HN 1.300 nan 8.150 nan 0.000 0.443 53 S N 0.302 116.003 115.700 0.001 0.000 2.368 53 S HA 0.018 4.506 4.470 0.030 0.000 0.225 53 S C 2.128 176.717 174.600 -0.018 0.000 1.030 53 S CA 1.350 59.546 58.200 -0.007 0.000 0.999 53 S CB -0.768 62.427 63.200 -0.008 0.000 0.844 53 S HN 0.903 nan 8.310 nan 0.000 0.459 54 A N 1.888 124.702 122.820 -0.009 0.000 1.902 54 A HA -0.023 4.316 4.320 0.030 0.000 0.217 54 A C 2.425 180.039 177.584 0.050 0.000 1.181 54 A CA 2.058 54.090 52.037 -0.009 0.000 0.623 54 A CB -1.672 17.349 19.000 0.035 0.000 0.818 54 A HN 0.582 nan 8.150 nan 0.000 0.443 55 T N 0.028 114.610 114.554 0.047 0.000 2.708 55 T HA -0.119 4.249 4.350 0.030 0.000 0.266 55 T C 2.222 176.901 174.700 -0.035 0.000 1.037 55 T CA 1.770 63.882 62.100 0.021 0.000 1.146 55 T CB -0.368 68.484 68.868 -0.027 0.000 0.865 55 T HN 0.455 nan 8.240 nan 0.000 0.435 56 S N 1.108 116.782 115.700 -0.043 0.000 2.399 56 S HA -0.112 4.377 4.470 0.030 0.000 0.231 56 S C 2.215 176.784 174.600 -0.051 0.000 1.022 56 S CA 0.937 59.106 58.200 -0.051 0.000 0.983 56 S CB -0.279 62.923 63.200 0.004 0.000 0.803 56 S HN 0.503 nan 8.310 nan 0.000 0.480 57 Q N -0.046 119.713 119.800 -0.068 0.000 2.046 57 Q HA -0.096 4.262 4.340 0.030 0.000 0.200 57 Q C 2.025 177.943 176.000 -0.137 0.000 0.975 57 Q CA 1.185 56.920 55.803 -0.112 0.000 0.836 57 Q CB -0.136 28.497 28.738 -0.174 0.000 0.896 57 Q HN 0.603 nan 8.270 nan 0.000 0.428 58 H N 0.285 119.279 119.070 -0.128 0.000 2.290 58 H HA -0.155 4.418 4.556 0.029 0.000 0.298 58 H C 2.252 177.492 175.328 -0.146 0.000 1.087 58 H CA 1.479 57.433 56.048 -0.157 0.000 1.291 58 H CB -0.245 29.390 29.762 -0.211 0.000 1.369 58 H HN 0.231 nan 8.280 nan 0.000 0.492 59 L N 0.249 121.429 121.223 -0.072 0.000 2.013 59 L HA -0.212 4.146 4.340 0.030 0.000 0.212 59 L C 2.973 179.817 176.870 -0.043 0.000 1.073 59 L CA 1.192 55.917 54.840 -0.191 0.000 0.753 59 L CB -0.531 41.188 42.059 -0.567 0.000 0.890 59 L HN 0.227 nan 8.230 nan 0.000 0.432 60 A N 0.064 122.881 122.820 -0.005 0.000 1.902 60 A HA -0.198 4.140 4.320 0.030 0.000 0.217 60 A C 2.382 179.978 177.584 0.020 0.000 1.181 60 A CA 1.571 53.632 52.037 0.040 0.000 0.623 60 A CB -0.456 18.560 19.000 0.026 0.000 0.818 60 A HN 0.366 nan 8.150 nan 0.000 0.443 61 R N -1.005 119.490 120.500 -0.008 0.000 2.075 61 R HA 0.009 4.368 4.340 0.030 0.000 0.232 61 R C 2.226 178.532 176.300 0.011 0.000 1.126 61 R CA 1.552 57.648 56.100 -0.007 0.000 0.963 61 R CB -0.418 29.863 30.300 -0.031 0.000 0.858 61 R HN 0.504 nan 8.270 nan 0.000 0.435 62 M N 0.094 119.703 119.600 0.014 0.000 2.213 62 M HA -0.130 4.368 4.480 0.030 0.000 0.263 62 M C 2.475 178.795 176.300 0.034 0.000 1.062 62 M CA 1.408 56.720 55.300 0.021 0.000 1.105 62 M CB -0.238 32.368 32.600 0.009 0.000 1.385 62 M HN 0.115 nan 8.290 nan 0.000 0.417 63 R N 0.688 121.219 120.500 0.051 0.000 2.066 63 R HA -0.162 4.197 4.340 0.030 0.000 0.232 63 R C 1.504 177.830 176.300 0.043 0.000 1.131 63 R CA 1.789 57.929 56.100 0.067 0.000 0.955 63 R CB -0.152 30.210 30.300 0.105 0.000 0.851 63 R HN 0.271 nan 8.270 nan 0.000 0.432 64 D N 0.531 120.952 120.400 0.035 0.000 2.182 64 D HA -0.152 4.506 4.640 0.030 0.000 0.201 64 D C 1.356 177.667 176.300 0.020 0.000 0.986 64 D CA 1.047 55.061 54.000 0.023 0.000 0.847 64 D CB -0.017 40.792 40.800 0.016 0.000 0.942 64 D HN 0.278 nan 8.370 nan 0.000 0.467 65 E N -0.603 119.610 120.200 0.021 0.000 2.489 65 E HA 0.114 4.482 4.350 0.030 0.000 0.193 65 E C 1.354 177.966 176.600 0.021 0.000 1.057 65 E CA 0.402 56.814 56.400 0.019 0.000 0.866 65 E CB 0.590 30.302 29.700 0.020 0.000 0.916 65 E HN 0.340 nan 8.360 nan 0.000 0.500 66 G N 0.940 109.755 108.800 0.024 0.000 2.175 66 G HA2 -0.274 3.704 3.960 0.030 0.000 0.244 66 G HA3 -0.274 3.704 3.960 0.030 0.000 0.244 66 G C 1.024 175.939 174.900 0.026 0.000 0.982 66 G CA 0.439 45.553 45.100 0.024 0.000 0.641 66 G HN 0.311 nan 8.290 nan 0.000 0.527 67 L N 0.092 121.332 121.223 0.029 0.000 2.131 67 L HA 0.334 4.692 4.340 0.030 0.000 0.206 67 L C 1.723 178.615 176.870 0.036 0.000 1.087 67 L CA 1.592 56.449 54.840 0.028 0.000 0.767 67 L CB -0.316 41.757 42.059 0.024 0.000 0.917 67 L HN 0.626 nan 8.230 nan 0.000 0.441 68 I N -3.061 117.539 120.570 0.051 0.000 2.934 68 I HA 0.517 4.706 4.170 0.030 0.000 0.306 68 I C -1.540 174.627 176.117 0.084 0.000 1.110 68 I CA -1.017 60.328 61.300 0.075 0.000 1.019 68 I CB 2.313 40.373 38.000 0.100 0.000 1.227 68 I HN -0.143 nan 8.210 nan 0.000 0.434 69 D N 2.223 122.672 120.400 0.081 0.000 2.585 69 D HA 0.699 5.358 4.640 0.030 0.000 0.254 69 D C -0.934 175.386 176.300 0.033 0.000 1.067 69 D CA -0.558 53.476 54.000 0.058 0.000 1.090 69 D CB 1.765 42.578 40.800 0.022 0.000 1.408 69 D HN 0.776 nan 8.370 nan 0.000 0.554 70 S N -1.155 114.512 115.700 -0.054 0.000 2.569 70 S HA 0.594 5.082 4.470 0.030 0.000 0.280 70 S C -0.993 173.503 174.600 -0.173 0.000 1.111 70 S CA -0.965 57.101 58.200 -0.223 0.000 0.887 70 S CB 2.076 65.053 63.200 -0.372 0.000 1.095 70 S HN 0.457 nan 8.310 nan 0.000 0.476 71 Q N 1.432 121.104 119.800 -0.215 0.000 2.321 71 Q HA 0.483 4.841 4.340 0.030 0.000 0.270 71 Q C -1.095 174.816 176.000 -0.149 0.000 1.032 71 Q CA -0.464 55.256 55.803 -0.138 0.000 0.784 71 Q CB 2.776 31.457 28.738 -0.095 0.000 1.264 71 Q HN 0.726 nan 8.270 nan 0.000 0.448 72 R N 2.100 122.537 120.500 -0.105 0.000 2.599 72 R HA 0.370 4.728 4.340 0.030 0.000 0.295 72 R C -1.179 175.088 176.300 -0.055 0.000 0.963 72 R CA -0.160 55.887 56.100 -0.087 0.000 0.883 72 R CB 1.161 31.416 30.300 -0.074 0.000 1.171 72 R HN 0.792 nan 8.270 nan 0.000 0.450 73 D N 2.204 122.577 120.400 -0.045 0.000 2.801 73 D HA 0.260 4.918 4.640 0.030 0.000 0.277 73 D C 0.465 176.751 176.300 -0.023 0.000 1.125 73 D CA -0.453 53.529 54.000 -0.030 0.000 1.102 73 D CB 0.299 41.083 40.800 -0.026 0.000 1.400 73 D HN 0.342 nan 8.370 nan 0.000 0.601 74 A N -1.037 121.773 122.820 -0.016 0.000 2.070 74 A HA -0.145 4.194 4.320 0.030 0.000 0.220 74 A C 1.705 179.283 177.584 -0.010 0.000 1.159 74 A CA 1.446 53.476 52.037 -0.012 0.000 0.656 74 A CB -0.510 18.485 19.000 -0.009 0.000 0.800 74 A HN 0.414 nan 8.150 nan 0.000 0.453 75 Q N -0.980 118.814 119.800 -0.011 0.000 2.390 75 Q HA 0.142 4.500 4.340 0.030 0.000 0.216 75 Q C 0.393 176.390 176.000 -0.006 0.000 0.916 75 Q CA 0.917 56.716 55.803 -0.006 0.000 0.911 75 Q CB 0.301 29.036 28.738 -0.005 0.000 1.035 75 Q HN 0.898 nan 8.270 nan 0.000 0.541 76 R N -0.827 119.665 120.500 -0.014 0.000 2.716 76 R HA 0.703 5.062 4.340 0.030 0.000 0.271 76 R C -1.179 175.093 176.300 -0.046 0.000 1.028 76 R CA -0.702 55.389 56.100 -0.014 0.000 0.883 76 R CB 0.794 31.091 30.300 -0.006 0.000 1.250 76 R HN -0.175 nan 8.270 nan 0.000 0.465 77 I N 1.675 122.208 120.570 -0.061 0.000 2.433 77 I HA 0.438 4.627 4.170 0.030 0.000 0.292 77 I C -0.648 175.330 176.117 -0.231 0.000 1.001 77 I CA -0.732 60.457 61.300 -0.185 0.000 1.119 77 I CB 1.719 39.580 38.000 -0.231 0.000 1.289 77 I HN 0.303 nan 8.210 nan 0.000 0.438 78 L N 5.868 126.895 121.223 -0.328 0.000 2.354 78 L HA 0.591 4.949 4.340 0.030 0.000 0.269 78 L C -1.306 175.323 176.870 -0.401 0.000 1.005 78 L CA -0.861 53.848 54.840 -0.218 0.000 0.819 78 L CB 1.714 43.721 42.059 -0.086 0.000 1.311 78 L HN 0.425 nan 8.230 nan 0.000 0.423 79 Y N 0.201 120.501 120.300 0.001 0.000 2.485 79 Y HA 0.639 5.208 4.550 0.031 0.000 0.345 79 Y C 0.230 176.130 175.900 0.001 0.000 0.998 79 Y CA -0.648 57.453 58.100 0.001 0.000 1.059 79 Y CB 2.405 40.866 38.460 0.002 0.000 1.234 79 Y HN 0.574 nan 8.280 nan 0.000 0.461 80 S N 1.427 117.211 115.700 0.140 0.000 2.579 80 S HA 0.645 5.134 4.470 0.030 0.000 0.272 80 S C -1.206 173.438 174.600 0.072 0.000 1.141 80 S CA -0.859 57.390 58.200 0.081 0.000 0.843 80 S CB 1.002 64.226 63.200 0.040 0.000 1.122 80 S HN 0.573 nan 8.310 nan 0.000 0.468 81 I N 2.858 123.457 120.570 0.050 0.000 2.618 81 I HA 0.221 4.409 4.170 0.030 0.000 0.284 81 I C 1.433 177.569 176.117 0.033 0.000 1.146 81 I CA -0.018 61.305 61.300 0.039 0.000 1.425 81 I CB 0.773 38.790 38.000 0.028 0.000 1.383 81 I HN 0.850 nan 8.210 nan 0.000 0.562 82 K N 4.688 125.108 120.400 0.033 0.000 2.225 82 K HA 0.056 4.395 4.320 0.030 0.000 0.204 82 K C 0.817 177.429 176.600 0.021 0.000 1.047 82 K CA 0.135 56.438 56.287 0.026 0.000 0.970 82 K CB 0.235 32.752 32.500 0.028 0.000 0.939 82 K HN 0.519 nan 8.250 nan 0.000 0.472 83 N N 2.277 120.990 118.700 0.021 0.000 2.411 83 N HA -0.015 4.743 4.740 0.030 0.000 0.259 83 N C -0.005 175.515 175.510 0.017 0.000 1.103 83 N CA 0.454 53.515 53.050 0.018 0.000 0.954 83 N CB 1.420 39.918 38.487 0.019 0.000 1.085 83 N HN 0.163 nan 8.380 nan 0.000 0.485 84 E N 2.413 122.622 120.200 0.015 0.000 2.268 84 E HA -0.099 4.269 4.350 0.030 0.000 0.195 84 E C 1.479 178.088 176.600 0.014 0.000 0.995 84 E CA 0.728 57.136 56.400 0.014 0.000 0.836 84 E CB 0.096 29.803 29.700 0.012 0.000 0.763 84 E HN 0.750 nan 8.360 nan 0.000 0.491 85 A N 0.679 123.508 122.820 0.014 0.000 2.042 85 A HA -0.207 4.131 4.320 0.030 0.000 0.222 85 A C 2.363 179.957 177.584 0.017 0.000 1.167 85 A CA 1.237 53.282 52.037 0.015 0.000 0.649 85 A CB -0.584 18.425 19.000 0.015 0.000 0.809 85 A HN 0.144 nan 8.150 nan 0.000 0.457 86 V N 0.287 120.211 119.914 0.017 0.000 2.307 86 V HA -0.300 3.838 4.120 0.030 0.000 0.245 86 V C 2.165 178.270 176.094 0.018 0.000 1.045 86 V CA 2.354 64.665 62.300 0.018 0.000 1.024 86 V CB -1.082 30.752 31.823 0.018 0.000 0.651 86 V HN 0.686 nan 8.190 nan 0.000 0.449 87 N N 0.282 118.992 118.700 0.017 0.000 2.166 87 N HA -0.147 4.611 4.740 0.030 0.000 0.186 87 N C 1.902 177.422 175.510 0.017 0.000 1.019 87 N CA 1.239 54.299 53.050 0.016 0.000 0.856 87 N CB -0.330 38.166 38.487 0.015 0.000 0.993 87 N HN 0.489 nan 8.380 nan 0.000 0.426 88 A N 0.986 123.816 122.820 0.016 0.000 1.902 88 A HA -0.118 4.220 4.320 0.030 0.000 0.217 88 A C 2.119 179.715 177.584 0.020 0.000 1.181 88 A CA 1.137 53.184 52.037 0.016 0.000 0.623 88 A CB -0.601 18.407 19.000 0.014 0.000 0.818 88 A HN 0.199 nan 8.150 nan 0.000 0.443 89 I N -0.387 120.197 120.570 0.023 0.000 2.233 89 I HA -0.202 3.986 4.170 0.030 0.000 0.243 89 I C 2.292 178.431 176.117 0.037 0.000 1.093 89 I CA 0.965 62.283 61.300 0.030 0.000 1.380 89 I CB -0.283 37.735 38.000 0.029 0.000 1.067 89 I HN 0.292 nan 8.210 nan 0.000 0.413 90 I N 0.984 121.573 120.570 0.031 0.000 2.145 90 I HA -0.377 3.811 4.170 0.030 0.000 0.244 90 I C 2.783 178.923 176.117 0.039 0.000 1.075 90 I CA 1.714 63.034 61.300 0.034 0.000 1.332 90 I CB -0.531 37.482 38.000 0.022 0.000 1.033 90 I HN 0.244 nan 8.210 nan 0.000 0.410 91 A N 0.078 122.916 122.820 0.030 0.000 1.933 91 A HA -0.185 4.154 4.320 0.030 0.000 0.218 91 A C 2.345 179.946 177.584 0.029 0.000 1.175 91 A CA 2.319 54.372 52.037 0.027 0.000 0.628 91 A CB -0.967 18.044 19.000 0.019 0.000 0.814 91 A HN 0.400 nan 8.150 nan 0.000 0.444 92 T N 0.491 115.063 114.554 0.029 0.000 2.777 92 T HA -0.056 4.312 4.350 0.030 0.000 0.266 92 T C 1.802 176.528 174.700 0.043 0.000 1.040 92 T CA 1.365 63.480 62.100 0.024 0.000 1.141 92 T CB -0.359 68.521 68.868 0.019 0.000 0.868 92 T HN 0.367 nan 8.240 nan 0.000 0.444 93 L N 0.521 121.796 121.223 0.088 0.000 2.046 93 L HA -0.130 4.228 4.340 0.030 0.000 0.208 93 L C 2.652 179.645 176.870 0.205 0.000 1.077 93 L CA 1.437 56.392 54.840 0.192 0.000 0.747 93 L CB -0.498 41.676 42.059 0.192 0.000 0.896 93 L HN 0.235 nan 8.230 nan 0.000 0.432 94 K N 0.009 120.479 120.400 0.117 0.000 2.015 94 K HA -0.221 4.118 4.320 0.030 0.000 0.216 94 K C 1.930 178.567 176.600 0.062 0.000 1.052 94 K CA 1.846 58.186 56.287 0.088 0.000 0.937 94 K CB -0.363 32.168 32.500 0.051 0.000 0.719 94 K HN 0.282 nan 8.250 nan 0.000 0.446 95 N N 0.534 119.251 118.700 0.028 0.000 2.149 95 N HA -0.133 4.625 4.740 0.030 0.000 0.188 95 N C 1.839 177.323 175.510 -0.044 0.000 1.019 95 N CA 1.001 54.048 53.050 -0.004 0.000 0.857 95 N CB -0.271 38.209 38.487 -0.012 0.000 0.997 95 N HN -0.004 nan 8.380 nan 0.000 0.426 96 V N -0.238 119.624 119.914 -0.087 0.000 2.323 96 V HA -0.155 3.983 4.120 0.030 0.000 0.244 96 V C 1.349 177.243 176.094 -0.334 0.000 1.041 96 V CA 1.371 63.510 62.300 -0.270 0.000 1.025 96 V CB -0.461 31.100 31.823 -0.437 0.000 0.656 96 V HN 0.226 nan 8.190 nan 0.000 0.451 97 Y N -1.461 118.837 120.300 -0.003 0.000 2.478 97 Y HA 0.273 4.824 4.550 0.002 0.000 0.261 97 Y C 1.193 177.091 175.900 -0.004 0.000 1.127 97 Y CA -0.554 57.544 58.100 -0.004 0.000 1.288 97 Y CB -0.004 38.453 38.460 -0.005 0.000 1.084 97 Y HN 0.245 nan 8.280 nan 0.000 0.530 98 C N 0.000 119.368 119.300 0.113 0.000 2.653 98 C HA 0.000 4.478 4.460 0.030 0.000 0.325 98 C CA 0.000 59.060 59.018 0.070 0.000 1.963 98 C CB 0.000 27.777 27.740 0.061 0.000 2.134 98 C HN 0.000 nan 8.230 nan 0.000 0.568