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 1x7v_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXSTPLTLIA TITAAPGHAE ALERELRALV APSRAEAGCL QYDLHQDRHD DATA SEQUENCE SHLFYXIEQW RDDAALERHQ NTEHFLRFSR GNEALLQNVK IDQLYRLA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 174.925 175.328 -0.672 0.000 0.993 0 H CA 0.000 55.269 56.048 -1.298 0.000 1.023 0 H CB 0.000 29.402 29.762 -0.600 0.000 1.292 3 T N 5.449 120.016 114.554 0.022 0.000 2.851 3 T HA 0.532 4.882 4.350 0.001 0.000 0.298 3 T C -2.649 172.152 174.700 0.168 0.000 0.977 3 T CA -0.603 61.544 62.100 0.077 0.000 1.126 3 T CB 0.722 69.631 68.868 0.067 0.000 0.916 3 T HN 0.189 nan 8.240 nan 0.000 0.529 4 P HA 0.103 nan 4.420 nan 0.000 0.268 4 P C -0.438 177.039 177.300 0.296 0.000 1.208 4 P CA -0.735 62.480 63.100 0.193 0.000 0.777 4 P CB 0.358 32.123 31.700 0.107 0.000 0.875 5 L N 2.855 124.235 121.223 0.262 0.000 2.361 5 L HA 0.216 4.557 4.340 0.001 0.000 0.278 5 L C -0.176 176.706 176.870 0.020 0.000 1.113 5 L CA 0.795 55.670 54.840 0.059 0.000 0.849 5 L CB -0.338 41.764 42.059 0.072 0.000 1.155 5 L HN 0.277 nan 8.230 nan 0.000 0.452 6 T N 6.182 120.681 114.554 -0.092 0.000 2.845 6 T HA 0.584 4.935 4.350 0.001 0.000 0.288 6 T C -0.540 174.130 174.700 -0.050 0.000 0.980 6 T CA -0.226 61.846 62.100 -0.047 0.000 1.071 6 T CB 0.946 69.786 68.868 -0.047 0.000 0.941 6 T HN 0.387 nan 8.240 nan 0.000 0.487 7 L N 3.551 124.785 121.223 0.019 0.000 2.386 7 L HA 0.621 4.962 4.340 0.001 0.000 0.271 7 L C -0.888 175.994 176.870 0.020 0.000 0.993 7 L CA -0.366 54.496 54.840 0.037 0.000 0.819 7 L CB 1.701 43.840 42.059 0.134 0.000 1.294 7 L HN 0.615 nan 8.230 nan 0.000 0.414 8 I N 3.195 123.777 120.570 0.020 0.000 2.418 8 I HA 0.638 4.809 4.170 0.001 0.000 0.287 8 I C -0.283 175.871 176.117 0.063 0.000 1.008 8 I CA -0.577 60.744 61.300 0.035 0.000 1.104 8 I CB 1.909 39.926 38.000 0.029 0.000 1.264 8 I HN 0.644 nan 8.210 nan 0.000 0.438 9 A N 4.331 127.193 122.820 0.070 0.000 2.258 9 A HA 0.697 5.018 4.320 0.001 0.000 0.316 9 A C -0.184 177.441 177.584 0.069 0.000 1.279 9 A CA -0.394 51.684 52.037 0.067 0.000 0.876 9 A CB 0.493 19.527 19.000 0.057 0.000 1.170 9 A HN 0.622 nan 8.150 nan 0.000 0.520 10 T N 4.145 118.727 114.554 0.047 0.000 2.753 10 T HA 0.489 4.840 4.350 0.001 0.000 0.297 10 T C -0.150 174.521 174.700 -0.048 0.000 0.981 10 T CA 0.138 62.204 62.100 -0.057 0.000 0.956 10 T CB -0.071 68.792 68.868 -0.009 0.000 0.936 10 T HN 0.465 nan 8.240 nan 0.000 0.463 11 I N 3.277 123.815 120.570 -0.053 0.000 2.378 11 I HA 0.336 4.506 4.170 0.001 0.000 0.291 11 I C 0.085 176.260 176.117 0.097 0.000 0.992 11 I CA -0.739 60.593 61.300 0.054 0.000 1.154 11 I CB 1.819 39.877 38.000 0.095 0.000 1.315 11 I HN 0.459 nan 8.210 nan 0.000 0.448 12 T N 5.270 119.883 114.554 0.098 0.000 2.772 12 T HA 0.535 4.886 4.350 0.001 0.000 0.288 12 T C 0.193 174.996 174.700 0.171 0.000 0.994 12 T CA -0.475 61.696 62.100 0.118 0.000 0.951 12 T CB 1.519 70.420 68.868 0.055 0.000 0.933 12 T HN 0.686 nan 8.240 nan 0.000 0.447 13 A N 2.848 125.836 122.820 0.280 0.000 2.407 13 A HA 0.731 5.051 4.320 0.001 0.000 0.248 13 A C 0.838 178.562 177.584 0.234 0.000 1.082 13 A CA -0.668 51.543 52.037 0.290 0.000 0.785 13 A CB -0.049 19.203 19.000 0.419 0.000 1.020 13 A HN 1.082 nan 8.150 nan 0.000 0.489 14 A N 3.115 126.037 122.820 0.171 0.000 2.531 14 A HA 0.483 4.804 4.320 0.001 0.000 0.236 14 A C -2.236 175.471 177.584 0.205 0.000 1.062 14 A CA -0.894 51.220 52.037 0.128 0.000 0.760 14 A CB -0.781 18.260 19.000 0.068 0.000 0.995 14 A HN 0.625 nan 8.150 nan 0.000 0.501 15 P HA 0.152 nan 4.420 nan 0.000 0.261 15 P C 1.112 178.511 177.300 0.164 0.000 1.173 15 P CA 2.085 65.131 63.100 -0.091 0.000 0.760 15 P CB 0.396 32.038 31.700 -0.097 0.000 0.783 16 G N 2.739 111.727 108.800 0.312 0.000 2.225 16 G HA2 -0.262 3.699 3.960 0.001 0.000 0.254 16 G HA3 -0.262 3.699 3.960 0.001 0.000 0.254 16 G C 0.724 175.538 174.900 -0.143 0.000 0.988 16 G CA -0.197 44.931 45.100 0.046 0.000 0.625 16 G HN 0.692 nan 8.290 nan 0.000 0.527 17 H N 0.105 119.303 119.070 0.213 0.000 2.505 17 H HA 0.537 5.093 4.556 0.000 0.000 0.286 17 H C 2.323 177.729 175.328 0.129 0.000 1.072 17 H CA 0.715 56.842 56.048 0.132 0.000 1.141 17 H CB 0.313 30.136 29.762 0.101 0.000 1.550 17 H HN 0.546 nan 8.280 nan 0.000 0.547 18 A N 1.135 124.042 122.820 0.146 0.000 1.908 18 A HA -0.164 4.157 4.320 0.001 0.000 0.218 18 A C 2.216 179.895 177.584 0.158 0.000 1.181 18 A CA 1.251 53.371 52.037 0.139 0.000 0.627 18 A CB 0.015 18.910 19.000 -0.176 0.000 0.818 18 A HN 0.258 nan 8.150 nan 0.000 0.445 19 E N -0.159 120.085 120.200 0.074 0.000 2.106 19 E HA -0.110 4.240 4.350 0.001 0.000 0.192 19 E C 2.355 178.982 176.600 0.045 0.000 0.984 19 E CA 1.142 57.578 56.400 0.059 0.000 0.806 19 E CB -0.498 29.218 29.700 0.028 0.000 0.750 19 E HN 0.592 nan 8.360 nan 0.000 0.458 20 A N 1.436 124.294 122.820 0.064 0.000 1.898 20 A HA -0.145 4.176 4.320 0.001 0.000 0.216 20 A C 2.245 179.840 177.584 0.018 0.000 1.181 20 A CA 1.126 53.197 52.037 0.056 0.000 0.620 20 A CB -0.574 18.494 19.000 0.113 0.000 0.819 20 A HN 0.225 nan 8.150 nan 0.000 0.442 21 L N 0.246 121.479 121.223 0.018 0.000 2.046 21 L HA -0.145 4.195 4.340 0.001 0.000 0.208 21 L C 2.276 178.991 176.870 -0.258 0.000 1.077 21 L CA 2.695 57.492 54.840 -0.071 0.000 0.747 21 L CB -0.683 41.359 42.059 -0.029 0.000 0.896 21 L HN 0.622 nan 8.230 nan 0.000 0.432 22 E N -0.434 119.555 120.200 -0.351 0.000 2.085 22 E HA -0.332 4.019 4.350 0.001 0.000 0.194 22 E C 2.428 178.948 176.600 -0.132 0.000 0.994 22 E CA 1.459 57.644 56.400 -0.359 0.000 0.801 22 E CB -0.217 29.447 29.700 -0.060 0.000 0.743 22 E HN 0.506 nan 8.360 nan 0.000 0.453 23 R N 0.221 120.690 120.500 -0.052 0.000 2.083 23 R HA -0.183 4.158 4.340 0.001 0.000 0.237 23 R C 2.178 178.483 176.300 0.010 0.000 1.137 23 R CA 1.877 57.972 56.100 -0.009 0.000 0.951 23 R CB -0.032 30.270 30.300 0.004 0.000 0.851 23 R HN 0.164 nan 8.270 nan 0.000 0.434 24 E N 0.649 120.864 120.200 0.025 0.000 2.072 24 E HA -0.160 4.190 4.350 0.001 0.000 0.191 24 E C 2.159 178.863 176.600 0.173 0.000 0.985 24 E CA 1.042 57.513 56.400 0.117 0.000 0.801 24 E CB -0.229 29.546 29.700 0.125 0.000 0.750 24 E HN 0.420 nan 8.360 nan 0.000 0.452 25 L N 0.407 121.665 121.223 0.060 0.000 2.083 25 L HA -0.142 4.199 4.340 0.001 0.000 0.209 25 L C 2.645 179.512 176.870 -0.005 0.000 1.083 25 L CA 1.081 55.885 54.840 -0.060 0.000 0.752 25 L CB -0.329 41.601 42.059 -0.215 0.000 0.899 25 L HN 0.028 nan 8.230 nan 0.000 0.433 26 R N -0.107 120.389 120.500 -0.006 0.000 2.120 26 R HA -0.133 4.208 4.340 0.001 0.000 0.234 26 R C 2.376 178.703 176.300 0.045 0.000 1.123 26 R CA 1.189 57.301 56.100 0.020 0.000 0.975 26 R CB -0.411 29.894 30.300 0.010 0.000 0.866 26 R HN 0.358 nan 8.270 nan 0.000 0.446 27 A N 0.870 123.725 122.820 0.057 0.000 2.015 27 A HA -0.093 4.228 4.320 0.001 0.000 0.219 27 A C 2.033 179.664 177.584 0.079 0.000 1.163 27 A CA 0.983 53.059 52.037 0.064 0.000 0.646 27 A CB -0.333 18.717 19.000 0.084 0.000 0.806 27 A HN 0.196 nan 8.150 nan 0.000 0.448 28 L N -0.740 120.552 121.223 0.115 0.000 2.217 28 L HA -0.109 4.232 4.340 0.001 0.000 0.211 28 L C 2.361 179.275 176.870 0.073 0.000 1.107 28 L CA 0.517 55.458 54.840 0.168 0.000 0.783 28 L CB -0.361 41.844 42.059 0.243 0.000 0.919 28 L HN 0.245 nan 8.230 nan 0.000 0.442 29 V N -0.022 119.956 119.914 0.106 0.000 2.283 29 V HA -0.231 3.889 4.120 0.001 0.000 0.243 29 V C 2.740 178.804 176.094 -0.049 0.000 1.039 29 V CA 1.812 64.184 62.300 0.120 0.000 1.016 29 V CB -0.859 31.055 31.823 0.151 0.000 0.650 29 V HN 0.448 nan 8.190 nan 0.000 0.449 30 A N 1.100 123.884 122.820 -0.059 0.000 1.877 30 A HA -0.102 4.218 4.320 0.001 0.000 0.216 30 A C 0.768 178.248 177.584 -0.173 0.000 1.186 30 A CA 2.099 54.082 52.037 -0.090 0.000 0.620 30 A CB -1.960 17.002 19.000 -0.064 0.000 0.822 30 A HN 0.589 nan 8.150 nan 0.000 0.443 31 P HA -0.048 nan 4.420 nan 0.000 0.219 31 P C 1.514 178.517 177.300 -0.494 0.000 1.150 31 P CA 1.623 64.444 63.100 -0.465 0.000 0.814 31 P CB -0.168 31.064 31.700 -0.781 0.000 0.787 32 S N 0.129 115.552 115.700 -0.462 0.000 2.368 32 S HA -0.071 4.399 4.470 0.001 0.000 0.224 32 S C 2.031 176.451 174.600 -0.301 0.000 1.029 32 S CA 0.932 58.928 58.200 -0.340 0.000 0.988 32 S CB -0.608 61.968 63.200 -1.040 0.000 0.838 32 S HN 0.177 nan 8.310 nan 0.000 0.462 33 R N 1.080 121.420 120.500 -0.267 0.000 2.152 33 R HA 0.004 4.345 4.340 0.001 0.000 0.232 33 R C 2.313 178.545 176.300 -0.112 0.000 1.117 33 R CA 1.167 57.172 56.100 -0.159 0.000 0.981 33 R CB -0.341 29.906 30.300 -0.088 0.000 0.870 33 R HN 0.398 nan 8.270 nan 0.000 0.451 34 A N 0.941 123.704 122.820 -0.095 0.000 2.067 34 A HA -0.042 4.278 4.320 0.001 0.000 0.217 34 A C 0.418 178.001 177.584 -0.001 0.000 1.156 34 A CA 0.303 52.311 52.037 -0.049 0.000 0.683 34 A CB -0.023 18.944 19.000 -0.056 0.000 0.808 34 A HN 0.256 nan 8.150 nan 0.000 0.455 35 E N 0.415 120.638 120.200 0.038 0.000 2.413 35 E HA 0.356 4.706 4.350 0.001 0.000 0.263 35 E C 0.385 177.066 176.600 0.135 0.000 1.015 35 E CA -0.135 56.351 56.400 0.144 0.000 0.916 35 E CB 0.548 30.438 29.700 0.317 0.000 0.947 35 E HN 0.452 nan 8.360 nan 0.000 0.440 36 A N 2.263 125.164 122.820 0.134 0.000 2.587 36 A HA 0.266 4.586 4.320 0.001 0.000 0.235 36 A C 1.366 179.066 177.584 0.193 0.000 1.044 36 A CA 0.777 52.886 52.037 0.121 0.000 0.754 36 A CB -0.496 18.564 19.000 0.099 0.000 0.968 36 A HN 0.890 nan 8.150 nan 0.000 0.509 37 G N 0.400 109.286 108.800 0.143 0.000 2.184 37 G HA2 -0.271 3.689 3.960 0.001 0.000 0.264 37 G HA3 -0.271 3.689 3.960 0.001 0.000 0.264 37 G C 0.606 175.590 174.900 0.140 0.000 0.975 37 G CA 0.525 45.735 45.100 0.184 0.000 0.642 37 G HN 1.803 nan 8.290 nan 0.000 0.536 38 C N 1.694 120.972 119.300 -0.038 0.000 2.322 38 C HA 0.650 5.111 4.460 0.001 0.000 0.343 38 C C 2.056 176.854 174.990 -0.321 0.000 1.190 38 C CA -0.217 58.499 59.018 -0.503 0.000 1.704 38 C CB -1.094 26.294 27.740 -0.586 0.000 2.293 38 C HN 0.403 nan 8.230 nan 0.000 0.523 39 L N 3.676 124.698 121.223 -0.335 0.000 2.416 39 L HA 0.235 4.576 4.340 0.001 0.000 0.216 39 L C 0.955 177.712 176.870 -0.188 0.000 1.098 39 L CA 0.545 55.270 54.840 -0.190 0.000 0.840 39 L CB -0.339 41.649 42.059 -0.118 0.000 0.981 39 L HN 0.748 nan 8.230 nan 0.000 0.462 40 Q N -0.670 118.966 119.800 -0.273 0.000 2.438 40 Q HA 0.244 4.585 4.340 0.001 0.000 0.272 40 Q C -2.054 173.844 176.000 -0.170 0.000 0.994 40 Q CA -0.601 55.099 55.803 -0.172 0.000 0.887 40 Q CB 2.342 31.004 28.738 -0.127 0.000 1.432 40 Q HN 0.039 nan 8.270 nan 0.000 0.392 41 Y N 2.633 122.805 120.300 -0.213 0.000 2.347 41 Y HA 0.330 4.880 4.550 0.001 0.000 0.339 41 Y C -1.878 173.972 175.900 -0.083 0.000 1.152 41 Y CA -0.500 57.500 58.100 -0.167 0.000 1.321 41 Y CB 1.148 39.486 38.460 -0.203 0.000 1.137 41 Y HN 0.599 nan 8.280 nan 0.000 0.486 42 D N 4.834 125.163 120.400 -0.119 0.000 2.649 42 D HA 0.317 4.958 4.640 0.001 0.000 0.249 42 D C -1.396 174.803 176.300 -0.169 0.000 1.112 42 D CA -0.449 53.485 54.000 -0.111 0.000 0.850 42 D CB 2.926 43.693 40.800 -0.055 0.000 1.399 42 D HN 0.435 nan 8.370 nan 0.000 0.503 43 L N 3.025 124.113 121.223 -0.226 0.000 2.307 43 L HA 0.445 4.785 4.340 0.001 0.000 0.282 43 L C -1.083 175.617 176.870 -0.283 0.000 1.051 43 L CA 0.043 54.815 54.840 -0.113 0.000 0.804 43 L CB 0.875 42.921 42.059 -0.021 0.000 1.197 43 L HN 0.386 nan 8.230 nan 0.000 0.431 44 H N 1.875 121.043 119.070 0.164 0.000 2.980 44 H HA 0.562 5.119 4.556 0.001 0.000 0.367 44 H C -1.287 174.200 175.328 0.265 0.000 1.206 44 H CA -0.688 55.467 56.048 0.179 0.000 1.126 44 H CB 1.513 31.366 29.762 0.152 0.000 1.838 44 H HN 0.616 nan 8.280 nan 0.000 0.552 45 Q N 1.107 121.073 119.800 0.276 0.000 2.337 45 Q HA 0.254 4.595 4.340 0.001 0.000 0.266 45 Q C -1.012 175.038 176.000 0.083 0.000 1.023 45 Q CA -1.055 54.774 55.803 0.044 0.000 0.829 45 Q CB 1.872 30.572 28.738 -0.063 0.000 1.306 45 Q HN 0.728 nan 8.270 nan 0.000 0.449 46 D N 1.260 121.705 120.400 0.075 0.000 2.506 46 D HA -0.108 4.532 4.640 0.001 0.000 0.234 46 D C 1.064 177.345 176.300 -0.032 0.000 1.143 46 D CA 0.572 54.654 54.000 0.138 0.000 0.871 46 D CB 0.817 41.690 40.800 0.121 0.000 1.190 46 D HN 0.533 nan 8.370 nan 0.000 0.459 47 R N 2.082 122.519 120.500 -0.103 0.000 2.148 47 R HA -0.114 4.226 4.340 0.001 0.000 0.223 47 R C 0.852 176.931 176.300 -0.367 0.000 1.088 47 R CA 1.160 57.090 56.100 -0.283 0.000 0.985 47 R CB 0.101 30.140 30.300 -0.435 0.000 0.880 47 R HN 0.636 nan 8.270 nan 0.000 0.451 48 H N -1.963 117.112 119.070 0.008 0.000 2.885 48 H HA 0.165 4.721 4.556 0.001 0.000 0.260 48 H C -0.497 174.836 175.328 0.008 0.000 0.985 48 H CA -0.037 56.015 56.048 0.007 0.000 1.210 48 H CB 0.823 30.593 29.762 0.013 0.000 1.466 48 H HN 0.113 nan 8.280 nan 0.000 0.493 49 D N 0.652 121.111 120.400 0.097 0.000 2.542 49 D HA 0.063 4.704 4.640 0.001 0.000 0.252 49 D C 1.063 177.338 176.300 -0.042 0.000 1.222 49 D CA -0.237 53.804 54.000 0.068 0.000 0.895 49 D CB 1.424 42.277 40.800 0.089 0.000 1.207 49 D HN 0.041 nan 8.370 nan 0.000 0.558 50 S N 2.862 118.513 115.700 -0.082 0.000 2.442 50 S HA -0.175 4.295 4.470 0.001 0.000 0.236 50 S C 1.341 175.697 174.600 -0.406 0.000 1.007 50 S CA 0.752 58.803 58.200 -0.249 0.000 0.965 50 S CB -0.418 62.643 63.200 -0.232 0.000 0.773 50 S HN 0.603 nan 8.310 nan 0.000 0.504 51 H N 0.460 119.453 119.070 -0.128 0.000 2.555 51 H HA 0.338 4.895 4.556 0.003 0.000 0.269 51 H C 0.111 175.349 175.328 -0.151 0.000 0.988 51 H CA 0.351 56.373 56.048 -0.043 0.000 1.178 51 H CB 0.045 29.823 29.762 0.027 0.000 1.373 51 H HN 0.383 nan 8.280 nan 0.000 0.588 52 L N 1.257 122.291 121.223 -0.315 0.000 2.313 52 L HA 0.307 4.647 4.340 0.001 0.000 0.283 52 L C -0.954 175.464 176.870 -0.754 0.000 1.013 52 L CA -0.451 54.163 54.840 -0.376 0.000 0.816 52 L CB 1.036 42.944 42.059 -0.252 0.000 1.236 52 L HN -0.111 nan 8.230 nan 0.000 0.419 53 F N 1.889 121.637 119.950 -0.337 0.000 2.593 53 F HA 0.634 5.161 4.527 0.001 0.000 0.320 53 F C -0.448 175.063 175.800 -0.482 0.000 1.060 53 F CA -0.684 57.172 58.000 -0.240 0.000 0.940 53 F CB 1.663 40.622 39.000 -0.068 0.000 1.268 53 F HN 0.172 nan 8.300 nan 0.000 0.475 57 E N 5.747 125.871 120.200 -0.126 0.000 2.317 57 E HA 0.637 4.988 4.350 0.001 0.000 0.270 57 E C -1.445 175.044 176.600 -0.185 0.000 0.885 57 E CA -1.001 55.283 56.400 -0.193 0.000 0.760 57 E CB 3.014 32.685 29.700 -0.048 0.000 1.227 57 E HN 0.415 nan 8.360 nan 0.000 0.434 58 Q N 1.453 121.039 119.800 -0.357 0.000 2.356 58 Q HA 0.441 4.782 4.340 0.001 0.000 0.270 58 Q C -1.482 174.234 176.000 -0.473 0.000 1.058 58 Q CA -0.670 54.982 55.803 -0.251 0.000 0.802 58 Q CB 2.171 30.825 28.738 -0.141 0.000 1.303 58 Q HN 0.455 nan 8.270 nan 0.000 0.444 59 W N 0.977 122.281 121.300 0.007 0.000 2.883 59 W HA 0.440 5.100 4.660 0.001 0.000 0.335 59 W C 1.021 177.557 176.519 0.027 0.000 1.083 59 W CA -0.648 56.702 57.345 0.007 0.000 1.233 59 W CB 1.537 30.991 29.460 -0.010 0.000 1.412 59 W HN 0.616 nan 8.180 nan 0.000 0.490 60 R N 0.481 121.141 120.500 0.268 0.000 2.091 60 R HA -0.173 4.168 4.340 0.001 0.000 0.238 60 R C -0.261 176.145 176.300 0.177 0.000 1.136 60 R CA 2.126 58.330 56.100 0.173 0.000 0.959 60 R CB -0.036 30.346 30.300 0.137 0.000 0.856 60 R HN 0.691 nan 8.270 nan 0.000 0.437 61 D N -3.726 116.788 120.400 0.189 0.000 2.713 61 D HA 0.064 4.705 4.640 0.001 0.000 0.306 61 D C -0.344 176.006 176.300 0.084 0.000 1.299 61 D CA -0.684 53.397 54.000 0.135 0.000 0.823 61 D CB -0.124 40.734 40.800 0.096 0.000 1.353 61 D HN -0.334 nan 8.370 nan 0.000 0.447 62 D N -0.312 120.107 120.400 0.032 0.000 2.149 62 D HA -0.061 4.580 4.640 0.001 0.000 0.198 62 D C 1.938 178.189 176.300 -0.081 0.000 0.990 62 D CA 2.092 56.066 54.000 -0.043 0.000 0.839 62 D CB -0.395 40.380 40.800 -0.042 0.000 0.948 62 D HN 0.507 nan 8.370 nan 0.000 0.460 63 A N 0.817 123.614 122.820 -0.039 0.000 1.933 63 A HA -0.025 4.295 4.320 0.001 0.000 0.218 63 A C 2.298 179.832 177.584 -0.083 0.000 1.175 63 A CA 2.027 54.032 52.037 -0.052 0.000 0.628 63 A CB -0.607 18.384 19.000 -0.015 0.000 0.814 63 A HN 0.233 nan 8.150 nan 0.000 0.444 64 A N -0.397 122.397 122.820 -0.043 0.000 1.902 64 A HA -0.017 4.304 4.320 0.001 0.000 0.217 64 A C 2.113 179.447 177.584 -0.416 0.000 1.181 64 A CA 1.702 53.714 52.037 -0.042 0.000 0.623 64 A CB -0.627 18.508 19.000 0.226 0.000 0.818 64 A HN 0.713 nan 8.150 nan 0.000 0.443 65 L N -0.142 120.730 121.223 -0.586 0.000 2.046 65 L HA -0.136 4.204 4.340 0.001 0.000 0.208 65 L C 2.075 178.587 176.870 -0.597 0.000 1.077 65 L CA 2.592 56.836 54.840 -0.995 0.000 0.747 65 L CB -0.785 40.850 42.059 -0.705 0.000 0.896 65 L HN 0.389 nan 8.230 nan 0.000 0.432 66 E N -0.313 119.667 120.200 -0.366 0.000 2.077 66 E HA -0.171 4.180 4.350 0.001 0.000 0.193 66 E C 2.344 178.780 176.600 -0.273 0.000 0.989 66 E CA 1.299 57.533 56.400 -0.275 0.000 0.800 66 E CB -0.150 29.446 29.700 -0.173 0.000 0.746 66 E HN 0.413 nan 8.360 nan 0.000 0.452 67 R N -0.673 119.690 120.500 -0.229 0.000 2.091 67 R HA -0.192 4.149 4.340 0.001 0.000 0.238 67 R C 2.338 178.506 176.300 -0.220 0.000 1.136 67 R CA 1.617 57.613 56.100 -0.174 0.000 0.959 67 R CB -0.622 29.622 30.300 -0.092 0.000 0.856 67 R HN 0.338 nan 8.270 nan 0.000 0.437 68 H N 1.311 120.117 119.070 -0.440 0.000 2.394 68 H HA -0.157 4.399 4.556 0.001 0.000 0.297 68 H C 1.621 176.587 175.328 -0.605 0.000 1.113 68 H CA 2.009 57.779 56.048 -0.464 0.000 1.277 68 H CB -0.017 29.298 29.762 -0.744 0.000 1.370 68 H HN 0.245 nan 8.280 nan 0.000 0.506 69 Q N -0.594 118.673 119.800 -0.887 0.000 2.472 69 Q HA 0.020 4.361 4.340 0.001 0.000 0.208 69 Q C 1.098 176.800 176.000 -0.498 0.000 0.958 69 Q CA 0.502 55.569 55.803 -1.227 0.000 0.932 69 Q CB 0.340 28.510 28.738 -0.947 0.000 1.007 69 Q HN 0.618 nan 8.270 nan 0.000 0.508 70 N N 0.923 119.425 118.700 -0.329 0.000 2.280 70 N HA -0.007 4.734 4.740 0.001 0.000 0.192 70 N C 0.195 175.630 175.510 -0.126 0.000 1.109 70 N CA 0.282 53.237 53.050 -0.159 0.000 0.855 70 N CB 0.614 39.028 38.487 -0.123 0.000 0.974 70 N HN 0.244 nan 8.380 nan 0.000 0.482 71 T N -1.650 112.779 114.554 -0.208 0.000 2.868 71 T HA 0.115 4.465 4.350 0.001 0.000 0.292 71 T C 1.229 175.842 174.700 -0.145 0.000 1.028 71 T CA -0.462 61.521 62.100 -0.195 0.000 1.059 71 T CB 2.140 70.758 68.868 -0.416 0.000 0.991 71 T HN 0.042 nan 8.240 nan 0.000 0.531 72 E N 0.483 120.654 120.200 -0.049 0.000 2.038 72 E HA -0.284 4.066 4.350 0.001 0.000 0.195 72 E C 2.102 178.720 176.600 0.032 0.000 1.000 72 E CA 1.696 58.107 56.400 0.019 0.000 0.803 72 E CB -0.218 29.530 29.700 0.080 0.000 0.750 72 E HN 0.892 nan 8.360 nan 0.000 0.448 73 H N -0.622 118.490 119.070 0.069 0.000 2.352 73 H HA -0.176 4.380 4.556 0.001 0.000 0.299 73 H C 2.179 177.569 175.328 0.103 0.000 1.097 73 H CA 1.448 57.542 56.048 0.078 0.000 1.311 73 H CB -1.109 28.697 29.762 0.073 0.000 1.377 73 H HN 0.306 nan 8.280 nan 0.000 0.504 74 F N 1.942 121.619 119.950 -0.455 0.000 2.146 74 F HA -0.049 4.479 4.527 0.001 0.000 0.298 74 F C 2.470 178.222 175.800 -0.080 0.000 1.096 74 F CA 0.962 58.786 58.000 -0.293 0.000 1.275 74 F CB -0.345 38.293 39.000 -0.604 0.000 1.008 74 F HN 0.019 nan 8.300 nan 0.000 0.480 75 L N -0.177 121.060 121.223 0.023 0.000 2.156 75 L HA -0.128 4.213 4.340 0.001 0.000 0.208 75 L C 2.545 179.379 176.870 -0.060 0.000 1.095 75 L CA 0.922 55.754 54.840 -0.013 0.000 0.770 75 L CB -0.602 41.481 42.059 0.040 0.000 0.914 75 L HN 0.040 nan 8.230 nan 0.000 0.439 76 R N -0.618 119.869 120.500 -0.021 0.000 2.120 76 R HA -0.197 4.144 4.340 0.001 0.000 0.234 76 R C 2.249 178.522 176.300 -0.046 0.000 1.123 76 R CA 1.544 57.634 56.100 -0.016 0.000 0.975 76 R CB -0.379 29.940 30.300 0.032 0.000 0.866 76 R HN 0.245 nan 8.270 nan 0.000 0.446 77 F N 1.365 121.208 119.950 -0.177 0.000 2.146 77 F HA -0.154 4.374 4.527 0.000 0.000 0.298 77 F C 2.101 177.766 175.800 -0.225 0.000 1.096 77 F CA 1.457 59.336 58.000 -0.202 0.000 1.275 77 F CB -0.109 38.735 39.000 -0.260 0.000 1.008 77 F HN -0.146 nan 8.300 nan 0.000 0.480 78 S N 0.099 115.630 115.700 -0.281 0.000 2.419 78 S HA -0.110 4.361 4.470 0.001 0.000 0.233 78 S C 0.995 175.446 174.600 -0.250 0.000 1.016 78 S CA 0.644 58.679 58.200 -0.275 0.000 0.974 78 S CB -0.496 62.601 63.200 -0.172 0.000 0.786 78 S HN 0.268 nan 8.310 nan 0.000 0.492 79 R N 1.176 121.553 120.500 -0.206 0.000 2.608 79 R HA 0.392 4.732 4.340 0.001 0.000 0.277 79 R C 0.998 177.197 176.300 -0.168 0.000 1.341 79 R CA 0.361 56.372 56.100 -0.148 0.000 1.199 79 R CB -0.036 30.207 30.300 -0.095 0.000 1.156 79 R HN 0.417 nan 8.270 nan 0.000 0.558 80 G N 1.884 110.579 108.800 -0.176 0.000 2.201 80 G HA2 -0.225 3.736 3.960 0.001 0.000 0.212 80 G HA3 -0.225 3.736 3.960 0.001 0.000 0.212 80 G C 0.524 175.304 174.900 -0.199 0.000 0.994 80 G CA -0.510 44.496 45.100 -0.155 0.000 0.644 80 G HN 0.524 nan 8.290 nan 0.000 0.508 81 N N 0.613 119.133 118.700 -0.300 0.000 2.336 81 N HA 0.099 4.839 4.740 0.001 0.000 0.189 81 N C 1.563 176.912 175.510 -0.270 0.000 1.113 81 N CA 0.818 53.664 53.050 -0.341 0.000 0.858 81 N CB 0.276 38.405 38.487 -0.596 0.000 0.970 81 N HN 0.755 nan 8.380 nan 0.000 0.471 82 E N 1.360 121.435 120.200 -0.209 0.000 2.118 82 E HA -0.122 4.229 4.350 0.001 0.000 0.195 82 E C 1.607 178.129 176.600 -0.130 0.000 0.992 82 E CA 1.004 57.315 56.400 -0.147 0.000 0.804 82 E CB 0.100 29.735 29.700 -0.109 0.000 0.741 82 E HN 0.290 nan 8.360 nan 0.000 0.458 83 A N 0.618 123.350 122.820 -0.147 0.000 2.121 83 A HA -0.049 4.271 4.320 0.001 0.000 0.218 83 A C 1.989 179.428 177.584 -0.242 0.000 1.154 83 A CA 0.551 52.488 52.037 -0.166 0.000 0.679 83 A CB -0.332 18.570 19.000 -0.163 0.000 0.795 83 A HN 0.312 nan 8.150 nan 0.000 0.458 84 L N -0.858 120.231 121.223 -0.224 0.000 2.478 84 L HA 0.138 4.479 4.340 0.001 0.000 0.223 84 L C 0.079 176.909 176.870 -0.067 0.000 1.140 84 L CA 0.183 54.903 54.840 -0.200 0.000 0.842 84 L CB -0.330 41.653 42.059 -0.126 0.000 0.953 84 L HN 0.281 nan 8.230 nan 0.000 0.452 85 L N -0.616 120.573 121.223 -0.057 0.000 2.325 85 L HA 0.231 4.572 4.340 0.001 0.000 0.278 85 L C 0.836 177.710 176.870 0.006 0.000 1.023 85 L CA -0.018 54.826 54.840 0.007 0.000 0.811 85 L CB 2.092 44.156 42.059 0.008 0.000 1.249 85 L HN -0.053 nan 8.230 nan 0.000 0.431 86 Q N 1.675 121.495 119.800 0.033 0.000 2.442 86 Q HA 0.156 4.497 4.340 0.001 0.000 0.228 86 Q C -0.157 175.857 176.000 0.023 0.000 0.902 86 Q CA 0.355 56.171 55.803 0.020 0.000 0.933 86 Q CB 0.869 29.619 28.738 0.022 0.000 1.071 86 Q HN 0.737 nan 8.270 nan 0.000 0.562 87 N N -1.062 117.661 118.700 0.038 0.000 2.446 87 N HA 0.343 5.084 4.740 0.001 0.000 0.272 87 N C -2.135 173.404 175.510 0.049 0.000 1.127 87 N CA -0.430 52.641 53.050 0.036 0.000 0.896 87 N CB 2.548 41.051 38.487 0.027 0.000 1.658 87 N HN -0.106 nan 8.380 nan 0.000 0.483 88 V N 2.285 122.228 119.914 0.050 0.000 2.525 88 V HA 0.475 4.595 4.120 0.001 0.000 0.299 88 V C -0.497 175.628 176.094 0.050 0.000 1.034 88 V CA -0.726 61.610 62.300 0.059 0.000 0.863 88 V CB 1.531 33.404 31.823 0.083 0.000 0.999 88 V HN 0.602 nan 8.190 nan 0.000 0.423 89 K N 5.035 125.463 120.400 0.046 0.000 2.244 89 K HA 0.681 5.002 4.320 0.001 0.000 0.260 89 K C -1.380 175.251 176.600 0.052 0.000 0.951 89 K CA -0.686 55.628 56.287 0.045 0.000 0.826 89 K CB 1.351 33.877 32.500 0.043 0.000 1.108 89 K HN 0.495 nan 8.250 nan 0.000 0.433 90 I N 3.923 124.523 120.570 0.049 0.000 2.410 90 I HA 0.270 4.441 4.170 0.001 0.000 0.286 90 I C -0.853 175.283 176.117 0.033 0.000 1.009 90 I CA -0.693 60.636 61.300 0.049 0.000 1.111 90 I CB 1.559 39.592 38.000 0.054 0.000 1.262 90 I HN 0.636 nan 8.210 nan 0.000 0.443 91 D N 6.219 126.636 120.400 0.028 0.000 2.278 91 D HA 0.413 5.054 4.640 0.001 0.000 0.245 91 D C -0.228 176.061 176.300 -0.019 0.000 1.052 91 D CA -0.317 53.688 54.000 0.008 0.000 0.834 91 D CB 2.091 42.899 40.800 0.013 0.000 1.194 91 D HN 0.410 nan 8.370 nan 0.000 0.481 92 Q N 1.403 121.174 119.800 -0.048 0.000 2.316 92 Q HA 0.712 5.052 4.340 0.001 0.000 0.264 92 Q C -0.551 175.343 176.000 -0.177 0.000 0.987 92 Q CA -0.787 54.945 55.803 -0.118 0.000 0.852 92 Q CB 2.217 30.879 28.738 -0.127 0.000 1.287 92 Q HN 0.399 nan 8.270 nan 0.000 0.448 93 L N -1.346 119.699 121.223 -0.297 0.000 2.622 93 L HA 0.640 4.981 4.340 0.001 0.000 0.258 93 L C -1.618 175.013 176.870 -0.400 0.000 0.996 93 L CA -1.235 53.451 54.840 -0.257 0.000 0.858 93 L CB 1.407 43.413 42.059 -0.088 0.000 1.449 93 L HN 0.461 nan 8.230 nan 0.000 0.411 94 Y N -0.351 119.975 120.300 0.044 0.000 2.425 94 Y HA 0.575 5.126 4.550 0.001 0.000 0.344 94 Y C 0.081 176.000 175.900 0.032 0.000 0.969 94 Y CA -0.696 57.431 58.100 0.046 0.000 1.052 94 Y CB 2.284 40.783 38.460 0.065 0.000 1.215 94 Y HN 0.568 nan 8.280 nan 0.000 0.451 95 R N 3.170 123.787 120.500 0.195 0.000 2.570 95 R HA 0.266 4.606 4.340 0.001 0.000 0.277 95 R C -1.129 175.229 176.300 0.097 0.000 1.039 95 R CA -0.037 56.128 56.100 0.108 0.000 1.065 95 R CB 0.310 30.655 30.300 0.075 0.000 0.964 95 R HN 0.673 nan 8.270 nan 0.000 0.428 96 L N 3.692 124.954 121.223 0.065 0.000 2.334 96 L HA 0.592 4.932 4.340 0.001 0.000 0.277 96 L C 0.157 177.046 176.870 0.031 0.000 1.075 96 L CA -0.529 54.339 54.840 0.046 0.000 0.804 96 L CB 1.612 43.694 42.059 0.038 0.000 1.174 96 L HN 0.779 nan 8.230 nan 0.000 0.438 97 A N 0.000 122.834 122.820 0.023 0.000 2.254 97 A HA 0.000 4.321 4.320 0.001 0.000 0.244 97 A CA 0.000 52.047 52.037 0.016 0.000 0.836 97 A CB 0.000 19.010 19.000 0.016 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486