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 2h0d_1_A DATA FIRST_RESID 5 DATA SEQUENCE TRIKITELNP HLMCVLCGGY FIDATTIIEC LHSFCKTCIV RYLETSKYCP DATA SEQUENCE ICDVQVHKTR PLLNIRSDKT LQDIVYKLVP GLFKNEMKRR RDFYAAH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.702 174.700 0.003 0.000 1.109 5 T CA 0.000 62.101 62.100 0.001 0.000 1.349 5 T CB 0.000 68.869 68.868 0.001 0.000 0.612 6 R N 0.926 121.429 120.500 0.004 0.000 2.265 6 R HA 0.751 5.091 4.340 0.000 0.000 0.319 6 R C -1.373 174.933 176.300 0.009 0.000 1.006 6 R CA -0.473 55.631 56.100 0.007 0.000 0.880 6 R CB 1.120 31.424 30.300 0.007 0.000 1.077 6 R HN 0.337 nan 8.270 nan 0.000 0.454 7 I N 2.650 123.227 120.570 0.011 0.000 2.509 7 I HA 0.228 4.398 4.170 0.000 0.000 0.293 7 I C -0.291 175.839 176.117 0.022 0.000 1.020 7 I CA -0.704 60.606 61.300 0.016 0.000 1.088 7 I CB 1.961 39.970 38.000 0.015 0.000 1.267 7 I HN 0.264 nan 8.210 nan 0.000 0.430 8 K N 5.049 125.464 120.400 0.025 0.000 2.412 8 K HA 0.186 4.506 4.320 0.000 0.000 0.284 8 K C 1.200 177.825 176.600 0.040 0.000 1.046 8 K CA 0.099 56.403 56.287 0.029 0.000 0.999 8 K CB 0.751 33.267 32.500 0.026 0.000 0.941 8 K HN 0.587 nan 8.250 nan 0.000 0.474 9 I N 2.942 123.539 120.570 0.045 0.000 2.423 9 I HA -0.310 3.860 4.170 0.000 0.000 0.254 9 I C 2.043 178.207 176.117 0.078 0.000 1.151 9 I CA 1.651 62.990 61.300 0.065 0.000 1.421 9 I CB -0.004 38.037 38.000 0.068 0.000 1.079 9 I HN 0.857 nan 8.210 nan 0.000 0.431 10 T N -2.764 111.824 114.554 0.057 0.000 2.929 10 T HA -0.232 4.118 4.350 0.000 0.000 0.271 10 T C 1.657 176.382 174.700 0.041 0.000 1.085 10 T CA 1.569 63.694 62.100 0.042 0.000 1.125 10 T CB -0.373 68.510 68.868 0.025 0.000 0.874 10 T HN 0.501 nan 8.240 nan 0.000 0.494 11 E N 0.294 120.526 120.200 0.054 0.000 2.216 11 E HA 0.128 4.478 4.350 0.000 0.000 0.192 11 E C 1.922 178.599 176.600 0.128 0.000 0.988 11 E CA 0.466 56.909 56.400 0.071 0.000 0.834 11 E CB -0.059 29.676 29.700 0.060 0.000 0.772 11 E HN 0.556 nan 8.360 nan 0.000 0.479 12 L N 0.295 121.597 121.223 0.132 0.000 2.354 12 L HA 0.017 4.357 4.340 0.000 0.000 0.212 12 L C 1.880 178.869 176.870 0.198 0.000 1.091 12 L CA -0.102 54.859 54.840 0.201 0.000 0.828 12 L CB -0.296 41.842 42.059 0.130 0.000 0.973 12 L HN 0.066 nan 8.230 nan 0.000 0.461 13 N N 1.098 119.872 118.700 0.125 0.000 2.073 13 N HA -0.204 4.536 4.740 0.000 0.000 0.199 13 N C -0.856 174.621 175.510 -0.056 0.000 1.023 13 N CA 1.912 55.002 53.050 0.068 0.000 0.880 13 N CB -1.609 36.879 38.487 0.002 0.000 1.052 13 N HN 0.217 nan 8.380 nan 0.000 0.449 14 P HA -0.062 nan 4.420 nan 0.000 0.223 14 P C 0.306 177.380 177.300 -0.377 0.000 1.144 14 P CA 1.338 64.256 63.100 -0.303 0.000 0.783 14 P CB -0.140 31.318 31.700 -0.403 0.000 0.771 15 H N -2.291 116.785 119.070 0.009 0.000 2.551 15 H HA 0.265 4.821 4.556 0.000 0.000 0.271 15 H C 1.288 176.702 175.328 0.143 0.000 0.984 15 H CA 0.315 56.403 56.048 0.066 0.000 1.164 15 H CB -0.125 29.677 29.762 0.066 0.000 1.437 15 H HN 0.071 nan 8.280 nan 0.000 0.550 16 L N -0.130 121.154 121.223 0.102 0.000 3.016 16 L HA 0.339 4.679 4.340 0.000 0.000 0.267 16 L C -0.318 176.248 176.870 -0.506 0.000 1.182 16 L CA 0.064 54.957 54.840 0.089 0.000 0.997 16 L CB 0.474 42.676 42.059 0.239 0.000 1.354 16 L HN 0.171 nan 8.230 nan 0.000 0.569 17 M N -0.000 119.147 119.600 -0.754 0.000 2.465 17 M HA 0.289 4.769 4.480 0.000 0.000 0.316 17 M C -0.819 174.897 176.300 -0.974 0.000 1.121 17 M CA -0.488 54.289 55.300 -0.872 0.000 0.934 17 M CB 2.846 35.130 32.600 -0.527 0.000 1.692 17 M HN 0.005 nan 8.290 nan 0.000 0.444 18 C N 2.991 121.834 119.300 -0.762 0.000 2.514 18 C HA 0.307 4.767 4.460 0.000 0.000 0.392 18 C C 1.624 176.555 174.990 -0.099 0.000 1.294 18 C CA -0.352 58.533 59.018 -0.223 0.000 1.957 18 C CB 0.360 28.124 27.740 0.039 0.000 2.541 18 C HN 0.829 nan 8.230 nan 0.000 0.569 19 V N 6.145 126.073 119.914 0.023 0.000 3.041 19 V HA -0.084 4.036 4.120 0.000 0.000 0.260 19 V C 1.850 177.969 176.094 0.041 0.000 1.105 19 V CA 1.627 63.936 62.300 0.015 0.000 1.125 19 V CB -0.374 31.476 31.823 0.045 0.000 0.730 19 V HN 0.921 nan 8.190 nan 0.000 0.479 20 L N -0.411 120.872 121.223 0.099 0.000 2.307 20 L HA -0.035 4.305 4.340 0.000 0.000 0.211 20 L C 2.189 179.071 176.870 0.019 0.000 1.099 20 L CA 1.135 55.997 54.840 0.037 0.000 0.816 20 L CB -0.212 41.853 42.059 0.009 0.000 0.952 20 L HN 0.602 nan 8.230 nan 0.000 0.455 21 C N -3.254 116.054 119.300 0.013 0.000 3.230 21 C HA 0.556 5.016 4.460 0.000 0.000 0.300 21 C C 1.709 176.668 174.990 -0.052 0.000 1.292 21 C CA -0.083 58.928 59.018 -0.011 0.000 1.707 21 C CB -0.112 27.628 27.740 0.001 0.000 2.181 21 C HN 0.606 nan 8.230 nan 0.000 0.655 22 G N 0.739 109.490 108.800 -0.083 0.000 2.155 22 G HA2 0.124 4.084 3.960 0.000 0.000 0.257 22 G HA3 0.124 4.084 3.960 0.000 0.000 0.257 22 G C 0.411 175.190 174.900 -0.202 0.000 0.983 22 G CA 0.508 45.528 45.100 -0.135 0.000 0.676 22 G HN 1.266 nan 8.290 nan 0.000 0.528 23 G N -1.712 106.967 108.800 -0.202 0.000 2.932 23 G HA2 0.650 4.610 3.960 0.000 0.000 0.283 23 G HA3 0.650 4.610 3.960 0.000 0.000 0.283 23 G C -0.318 174.376 174.900 -0.344 0.000 1.336 23 G CA -1.157 43.782 45.100 -0.268 0.000 1.056 23 G HN 0.189 nan 8.290 nan 0.000 0.522 24 Y N -0.670 119.542 120.300 -0.147 0.000 2.426 24 Y HA 0.319 4.869 4.550 -0.000 0.000 0.344 24 Y C 0.594 176.396 175.900 -0.164 0.000 1.256 24 Y CA 0.043 58.018 58.100 -0.208 0.000 1.451 24 Y CB 0.322 38.736 38.460 -0.076 0.000 1.342 24 Y HN 0.198 nan 8.280 nan 0.000 0.600 25 F N 2.989 123.020 119.950 0.135 0.000 2.602 25 F HA 0.058 4.585 4.527 -0.000 0.000 0.385 25 F C 0.074 175.869 175.800 -0.009 0.000 1.063 25 F CA 0.030 58.048 58.000 0.029 0.000 1.233 25 F CB -0.264 38.719 39.000 -0.028 0.000 1.067 25 F HN 0.075 nan 8.300 nan 0.000 0.564 26 I N 3.839 124.536 120.570 0.211 0.000 2.447 26 I HA 0.149 4.319 4.170 0.000 0.000 0.287 26 I C -0.193 175.993 176.117 0.115 0.000 1.023 26 I CA -0.900 60.481 61.300 0.135 0.000 1.083 26 I CB 1.374 39.464 38.000 0.151 0.000 1.245 26 I HN 0.563 nan 8.210 nan 0.000 0.434 27 D N 4.077 124.526 120.400 0.081 0.000 2.803 27 D HA -0.173 4.467 4.640 0.000 0.000 0.233 27 D C 0.513 176.831 176.300 0.030 0.000 1.182 27 D CA 0.558 54.595 54.000 0.062 0.000 0.726 27 D CB -0.198 40.650 40.800 0.081 0.000 0.987 27 D HN 0.726 nan 8.370 nan 0.000 0.412 28 A N 1.098 123.897 122.820 -0.036 0.000 2.540 28 A HA 0.346 4.666 4.320 0.000 0.000 0.239 28 A C 0.751 178.265 177.584 -0.116 0.000 1.061 28 A CA 0.679 52.625 52.037 -0.152 0.000 0.758 28 A CB 0.564 19.327 19.000 -0.396 0.000 0.991 28 A HN 0.216 nan 8.150 nan 0.000 0.502 29 T N 2.287 116.790 114.554 -0.084 0.000 2.921 29 T HA 0.556 4.906 4.350 0.000 0.000 0.297 29 T C -0.367 174.339 174.700 0.009 0.000 1.013 29 T CA -0.281 61.815 62.100 -0.006 0.000 0.990 29 T CB 1.631 70.538 68.868 0.065 0.000 1.023 29 T HN 0.636 nan 8.240 nan 0.000 0.447 30 T N 3.060 117.611 114.554 -0.004 0.000 2.856 30 T HA 0.576 4.926 4.350 0.000 0.000 0.283 30 T C 0.210 174.949 174.700 0.065 0.000 1.008 30 T CA -0.580 61.518 62.100 -0.004 0.000 0.997 30 T CB 0.763 69.585 68.868 -0.077 0.000 0.992 30 T HN 0.432 nan 8.240 nan 0.000 0.454 31 I N 3.413 124.054 120.570 0.119 0.000 2.416 31 I HA 0.222 4.392 4.170 0.000 0.000 0.288 31 I C 1.488 177.633 176.117 0.046 0.000 1.051 31 I CA -0.280 61.090 61.300 0.116 0.000 1.375 31 I CB 0.940 39.055 38.000 0.191 0.000 1.407 31 I HN 0.697 nan 8.210 nan 0.000 0.516 32 I N 4.292 124.884 120.570 0.037 0.000 2.394 32 I HA -0.185 3.985 4.170 0.000 0.000 0.251 32 I C 2.106 178.226 176.117 0.005 0.000 1.136 32 I CA 1.065 62.374 61.300 0.014 0.000 1.425 32 I CB -0.053 37.960 38.000 0.022 0.000 1.079 32 I HN 0.675 nan 8.210 nan 0.000 0.425 33 E N 0.319 120.530 120.200 0.019 0.000 2.046 33 E HA -0.186 4.164 4.350 0.000 0.000 0.190 33 E C 2.149 178.738 176.600 -0.019 0.000 0.982 33 E CA 1.819 58.225 56.400 0.010 0.000 0.800 33 E CB -0.194 29.523 29.700 0.030 0.000 0.756 33 E HN 0.632 nan 8.360 nan 0.000 0.449 34 C N -1.456 117.821 119.300 -0.039 0.000 3.188 34 C HA 0.420 4.880 4.460 0.000 0.000 0.315 34 C C 1.067 175.888 174.990 -0.282 0.000 1.285 34 C CA -0.564 58.369 59.018 -0.141 0.000 1.729 34 C CB -0.035 27.637 27.740 -0.113 0.000 2.257 34 C HN 0.318 nan 8.230 nan 0.000 0.645 35 L N 0.679 121.800 121.223 -0.170 0.000 4.351 35 L HA -0.158 4.182 4.340 0.000 0.000 0.410 35 L C -0.058 176.691 176.870 -0.201 0.000 1.150 35 L CA 0.786 55.531 54.840 -0.158 0.000 0.961 35 L CB -2.764 39.210 42.059 -0.142 0.000 2.130 35 L HN 0.702 nan 8.230 nan 0.000 0.787 36 H N -1.328 117.723 119.070 -0.032 0.000 2.551 36 H HA 0.653 5.209 4.556 -0.000 0.000 0.358 36 H C 0.497 175.608 175.328 -0.362 0.000 1.151 36 H CA 0.371 56.312 56.048 -0.178 0.000 1.374 36 H CB 0.847 30.541 29.762 -0.113 0.000 1.473 36 H HN 0.228 nan 8.280 nan 0.000 0.574 37 S N 1.493 116.850 115.700 -0.572 0.000 2.600 37 S HA 0.628 5.098 4.470 0.000 0.000 0.300 37 S C -1.294 172.755 174.600 -0.919 0.000 1.087 37 S CA -0.746 57.074 58.200 -0.635 0.000 0.965 37 S CB 1.058 63.852 63.200 -0.677 0.000 1.089 37 S HN 0.416 nan 8.310 nan 0.000 0.496 38 F N -0.695 119.245 119.950 -0.017 0.000 2.711 38 F HA 0.414 4.941 4.527 0.001 0.000 0.313 38 F C -0.238 175.658 175.800 0.160 0.000 1.141 38 F CA -1.236 56.876 58.000 0.187 0.000 0.941 38 F CB 0.532 39.580 39.000 0.080 0.000 1.349 38 F HN 0.441 nan 8.300 nan 0.000 0.464 39 C N 1.831 121.386 119.300 0.426 0.000 2.703 39 C HA 0.093 4.553 4.460 0.000 0.000 0.411 39 C C 2.195 177.293 174.990 0.180 0.000 1.290 39 C CA -0.495 58.679 59.018 0.261 0.000 2.054 39 C CB 0.462 28.323 27.740 0.201 0.000 2.732 39 C HN 0.911 nan 8.230 nan 0.000 0.650 40 K N 0.899 121.370 120.400 0.118 0.000 2.009 40 K HA -0.181 4.139 4.320 0.000 0.000 0.210 40 K C 2.117 178.760 176.600 0.071 0.000 1.049 40 K CA 2.519 58.856 56.287 0.084 0.000 0.929 40 K CB -0.649 31.889 32.500 0.062 0.000 0.714 40 K HN 0.968 nan 8.250 nan 0.000 0.440 41 T N -0.977 113.615 114.554 0.062 0.000 2.788 41 T HA -0.149 4.201 4.350 0.000 0.000 0.268 41 T C 2.403 177.132 174.700 0.047 0.000 1.044 41 T CA 1.515 63.639 62.100 0.041 0.000 1.139 41 T CB -0.873 68.008 68.868 0.023 0.000 0.867 41 T HN 0.311 nan 8.240 nan 0.000 0.454 42 C N 0.685 120.026 119.300 0.067 0.000 2.453 42 C HA 0.186 4.646 4.460 0.000 0.000 0.277 42 C C 2.612 177.620 174.990 0.029 0.000 1.262 42 C CA 0.106 59.159 59.018 0.058 0.000 1.718 42 C CB -1.433 26.359 27.740 0.087 0.000 2.031 42 C HN 0.566 nan 8.230 nan 0.000 0.480 43 I N 0.715 121.295 120.570 0.016 0.000 2.439 43 I HA -0.062 4.108 4.170 0.000 0.000 0.251 43 I C 2.273 178.405 176.117 0.025 0.000 1.139 43 I CA 1.330 62.589 61.300 -0.069 0.000 1.438 43 I CB -0.343 37.605 38.000 -0.086 0.000 1.085 43 I HN 0.110 nan 8.210 nan 0.000 0.427 44 V N 1.174 121.110 119.914 0.036 0.000 2.307 44 V HA -0.239 3.881 4.120 0.000 0.000 0.245 44 V C 2.615 178.725 176.094 0.026 0.000 1.045 44 V CA 1.962 64.279 62.300 0.029 0.000 1.024 44 V CB -0.784 31.053 31.823 0.023 0.000 0.651 44 V HN 0.379 nan 8.190 nan 0.000 0.449 45 R N -1.159 119.362 120.500 0.036 0.000 2.090 45 R HA -0.154 4.186 4.340 0.000 0.000 0.228 45 R C 2.322 178.640 176.300 0.029 0.000 1.110 45 R CA 1.741 57.855 56.100 0.025 0.000 0.973 45 R CB -0.597 29.719 30.300 0.027 0.000 0.869 45 R HN 0.605 nan 8.270 nan 0.000 0.440 46 Y N 1.957 122.217 120.300 -0.067 0.000 2.097 46 Y HA -0.161 4.389 4.550 0.000 0.000 0.282 46 Y C 1.908 177.765 175.900 -0.072 0.000 1.152 46 Y CA 1.502 59.553 58.100 -0.083 0.000 1.136 46 Y CB -0.275 38.096 38.460 -0.148 0.000 0.975 46 Y HN -0.078 nan 8.280 nan 0.000 0.498 47 L N 0.437 121.676 121.223 0.026 0.000 2.633 47 L HA -0.145 4.195 4.340 0.000 0.000 0.235 47 L C 1.956 178.768 176.870 -0.097 0.000 1.163 47 L CA 0.909 55.721 54.840 -0.046 0.000 0.859 47 L CB -0.468 41.608 42.059 0.028 0.000 0.973 47 L HN 0.389 nan 8.230 nan 0.000 0.451 48 E N -0.202 119.940 120.200 -0.098 0.000 2.107 48 E HA -0.143 4.207 4.350 0.000 0.000 0.191 48 E C 1.638 178.169 176.600 -0.115 0.000 0.982 48 E CA 1.706 58.055 56.400 -0.085 0.000 0.809 48 E CB 0.127 29.793 29.700 -0.057 0.000 0.756 48 E HN 0.495 nan 8.360 nan 0.000 0.459 49 T N -2.563 111.879 114.554 -0.186 0.000 3.129 49 T HA 0.242 4.592 4.350 0.000 0.000 0.267 49 T C 0.201 174.765 174.700 -0.227 0.000 1.018 49 T CA -0.452 61.540 62.100 -0.180 0.000 0.903 49 T CB 0.813 69.583 68.868 -0.163 0.000 1.067 49 T HN -0.051 nan 8.240 nan 0.000 0.549 50 S N 1.023 116.553 115.700 -0.283 0.000 2.537 50 S HA 0.452 4.922 4.470 0.000 0.000 0.271 50 S C -0.599 173.922 174.600 -0.132 0.000 1.148 50 S CA -0.897 57.173 58.200 -0.217 0.000 0.868 50 S CB 1.467 64.410 63.200 -0.428 0.000 1.115 50 S HN 0.446 nan 8.310 nan 0.000 0.461 51 K N 1.871 122.213 120.400 -0.096 0.000 2.455 51 K HA 0.284 4.604 4.320 0.000 0.000 0.206 51 K C -1.066 175.318 176.600 -0.359 0.000 1.027 51 K CA -0.327 55.828 56.287 -0.221 0.000 1.113 51 K CB 0.080 32.405 32.500 -0.292 0.000 0.850 51 K HN 0.494 nan 8.250 nan 0.000 0.503 52 Y N 0.530 120.890 120.300 0.100 0.000 2.409 52 Y HA 0.235 4.785 4.550 0.000 0.000 0.343 52 Y C 0.200 176.228 175.900 0.213 0.000 0.973 52 Y CA -1.437 56.744 58.100 0.135 0.000 1.064 52 Y CB 1.370 39.893 38.460 0.106 0.000 1.207 52 Y HN 0.087 nan 8.280 nan 0.000 0.452 53 C N 6.293 125.777 119.300 0.307 0.000 2.523 53 C HA 0.020 4.480 4.460 0.000 0.000 0.406 53 C C -0.970 174.112 174.990 0.153 0.000 1.449 53 C CA -1.106 58.045 59.018 0.223 0.000 1.588 53 C CB 0.120 28.033 27.740 0.288 0.000 2.514 53 C HN 0.731 nan 8.230 nan 0.000 0.606 54 P HA -0.115 nan 4.420 nan 0.000 0.217 54 P C 1.200 178.495 177.300 -0.009 0.000 1.148 54 P CA 1.802 64.751 63.100 -0.251 0.000 0.828 54 P CB 0.072 31.371 31.700 -0.669 0.000 0.783 55 I N -1.389 119.235 120.570 0.090 0.000 2.512 55 I HA -0.082 4.088 4.170 0.000 0.000 0.247 55 I C 2.133 178.255 176.117 0.007 0.000 1.094 55 I CA 1.147 62.434 61.300 -0.022 0.000 1.427 55 I CB -0.421 37.399 38.000 -0.300 0.000 1.149 55 I HN 0.060 nan 8.210 nan 0.000 0.438 56 C N -1.376 117.998 119.300 0.123 0.000 3.038 56 C HA 0.348 4.808 4.460 0.000 0.000 0.279 56 C C 1.250 176.328 174.990 0.147 0.000 1.276 56 C CA -0.047 59.068 59.018 0.162 0.000 1.697 56 C CB -0.082 27.840 27.740 0.303 0.000 2.032 56 C HN 0.698 nan 8.230 nan 0.000 0.636 57 D N -0.267 120.231 120.400 0.164 0.000 2.911 57 D HA -0.176 4.464 4.640 0.000 0.000 0.199 57 D C -0.080 176.370 176.300 0.249 0.000 1.041 57 D CA 1.041 55.134 54.000 0.156 0.000 1.013 57 D CB -1.487 39.340 40.800 0.045 0.000 1.093 57 D HN 0.437 nan 8.370 nan 0.000 0.431 58 V N 1.222 121.284 119.914 0.247 0.000 2.740 58 V HA 0.027 4.147 4.120 0.000 0.000 0.303 58 V C 1.092 177.367 176.094 0.301 0.000 1.054 58 V CA 0.417 62.866 62.300 0.248 0.000 1.106 58 V CB 1.371 33.289 31.823 0.159 0.000 0.957 58 V HN 0.246 nan 8.190 nan 0.000 0.486 59 Q N 2.599 122.545 119.800 0.243 0.000 2.289 59 Q HA 0.107 4.447 4.340 0.000 0.000 0.273 59 Q C 0.616 176.590 176.000 -0.043 0.000 1.029 59 Q CA -0.275 55.495 55.803 -0.056 0.000 0.896 59 Q CB 1.181 29.861 28.738 -0.096 0.000 1.182 59 Q HN 0.675 nan 8.270 nan 0.000 0.385 60 V N 3.422 123.291 119.914 -0.075 0.000 2.302 60 V HA -0.058 4.062 4.120 0.000 0.000 0.243 60 V C 0.829 176.954 176.094 0.052 0.000 1.036 60 V CA 1.236 63.546 62.300 0.018 0.000 1.020 60 V CB -0.284 31.562 31.823 0.040 0.000 0.657 60 V HN 0.769 nan 8.190 nan 0.000 0.453 61 H N -1.097 117.914 119.070 -0.098 0.000 2.996 61 H HA 0.304 4.860 4.556 0.000 0.000 0.368 61 H C 0.546 175.811 175.328 -0.104 0.000 1.185 61 H CA -0.644 55.358 56.048 -0.076 0.000 1.160 61 H CB 2.017 31.747 29.762 -0.054 0.000 1.820 61 H HN -0.094 nan 8.280 nan 0.000 0.547 62 K N 0.605 120.752 120.400 -0.423 0.000 2.052 62 K HA -0.182 4.138 4.320 0.000 0.000 0.215 62 K C 1.192 177.790 176.600 -0.004 0.000 1.053 62 K CA 2.976 59.139 56.287 -0.206 0.000 0.934 62 K CB 0.143 32.493 32.500 -0.251 0.000 0.717 62 K HN 0.747 nan 8.250 nan 0.000 0.450 63 T N -3.656 111.046 114.554 0.247 0.000 3.105 63 T HA 0.177 4.527 4.350 0.000 0.000 0.257 63 T C 0.618 175.384 174.700 0.109 0.000 0.949 63 T CA -0.537 61.654 62.100 0.152 0.000 0.959 63 T CB 0.339 69.273 68.868 0.111 0.000 1.205 63 T HN -0.021 nan 8.240 nan 0.000 0.496 64 R N 2.008 122.569 120.500 0.103 0.000 2.402 64 R HA 0.395 4.735 4.340 0.000 0.000 0.290 64 R C -2.438 173.724 176.300 -0.231 0.000 1.321 64 R CA -1.985 54.022 56.100 -0.156 0.000 1.283 64 R CB 1.354 31.506 30.300 -0.246 0.000 1.111 64 R HN 0.153 nan 8.270 nan 0.000 0.578 65 P HA -0.217 nan 4.420 nan 0.000 0.216 65 P C 0.979 178.249 177.300 -0.050 0.000 1.154 65 P CA 1.319 64.406 63.100 -0.023 0.000 0.865 65 P CB 0.228 31.917 31.700 -0.020 0.000 0.789 66 L N -2.123 119.056 121.223 -0.073 0.000 2.349 66 L HA -0.171 4.169 4.340 0.000 0.000 0.220 66 L C 2.067 178.890 176.870 -0.078 0.000 1.130 66 L CA 0.665 55.470 54.840 -0.058 0.000 0.791 66 L CB -0.857 41.171 42.059 -0.051 0.000 0.918 66 L HN 0.017 nan 8.230 nan 0.000 0.444 67 L N -0.230 120.898 121.223 -0.159 0.000 2.141 67 L HA -0.123 4.218 4.340 0.000 0.000 0.209 67 L C 1.467 178.305 176.870 -0.053 0.000 1.094 67 L CA 1.555 56.299 54.840 -0.161 0.000 0.763 67 L CB -0.761 41.074 42.059 -0.374 0.000 0.908 67 L HN 0.285 nan 8.230 nan 0.000 0.437 68 N N -0.199 118.496 118.700 -0.008 0.000 2.380 68 N HA 0.236 4.976 4.740 0.000 0.000 0.255 68 N C -0.064 175.471 175.510 0.042 0.000 1.158 68 N CA 0.015 53.095 53.050 0.049 0.000 0.878 68 N CB 0.350 38.901 38.487 0.108 0.000 1.138 68 N HN 0.342 nan 8.380 nan 0.000 0.509 69 I N -2.648 117.937 120.570 0.026 0.000 2.693 69 I HA 0.665 4.835 4.170 0.000 0.000 0.303 69 I C -0.590 175.538 176.117 0.020 0.000 1.025 69 I CA -0.877 60.445 61.300 0.036 0.000 1.086 69 I CB 2.035 40.063 38.000 0.048 0.000 1.268 69 I HN -0.350 nan 8.210 nan 0.000 0.440 70 R N 2.954 123.464 120.500 0.018 0.000 2.725 70 R HA 0.422 4.762 4.340 0.000 0.000 0.277 70 R C -0.964 175.334 176.300 -0.003 0.000 0.987 70 R CA -1.039 55.063 56.100 0.004 0.000 0.901 70 R CB 2.195 32.492 30.300 -0.004 0.000 1.207 70 R HN 0.772 nan 8.270 nan 0.000 0.463 71 S N 1.394 117.092 115.700 -0.003 0.000 2.525 71 S HA -0.038 4.432 4.470 0.000 0.000 0.285 71 S C 0.119 174.700 174.600 -0.032 0.000 1.283 71 S CA 0.174 58.368 58.200 -0.011 0.000 1.072 71 S CB 0.119 63.320 63.200 0.001 0.000 0.867 71 S HN 0.304 nan 8.310 nan 0.000 0.492 72 D N 2.474 122.837 120.400 -0.062 0.000 2.557 72 D HA 0.154 4.794 4.640 0.000 0.000 0.236 72 D C 1.016 177.270 176.300 -0.077 0.000 1.154 72 D CA -0.352 53.596 54.000 -0.086 0.000 0.985 72 D CB 0.432 41.143 40.800 -0.147 0.000 1.010 72 D HN 0.452 nan 8.370 nan 0.000 0.516 73 K N 0.614 120.988 120.400 -0.042 0.000 2.052 73 K HA -0.221 4.100 4.320 0.000 0.000 0.215 73 K C 1.478 178.057 176.600 -0.035 0.000 1.053 73 K CA 2.131 58.404 56.287 -0.024 0.000 0.934 73 K CB -0.240 32.255 32.500 -0.009 0.000 0.717 73 K HN 0.147 nan 8.250 nan 0.000 0.450 74 T N 1.143 115.671 114.554 -0.042 0.000 2.652 74 T HA -0.152 4.198 4.350 0.000 0.000 0.267 74 T C 1.636 176.303 174.700 -0.056 0.000 1.039 74 T CA 1.449 63.524 62.100 -0.042 0.000 1.153 74 T CB -0.401 68.443 68.868 -0.040 0.000 0.863 74 T HN 0.256 nan 8.240 nan 0.000 0.428 75 L N 1.266 122.436 121.223 -0.088 0.000 2.012 75 L HA -0.083 4.257 4.340 0.000 0.000 0.210 75 L C 2.480 179.285 176.870 -0.108 0.000 1.073 75 L CA 1.885 56.657 54.840 -0.113 0.000 0.748 75 L CB -0.919 41.009 42.059 -0.218 0.000 0.891 75 L HN 0.113 nan 8.230 nan 0.000 0.431 76 Q N -0.361 119.357 119.800 -0.137 0.000 2.124 76 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 76 Q C 1.847 177.748 176.000 -0.165 0.000 0.977 76 Q CA 1.923 57.610 55.803 -0.193 0.000 0.850 76 Q CB -0.353 28.280 28.738 -0.175 0.000 0.901 76 Q HN 0.579 nan 8.270 nan 0.000 0.429 77 D N -0.364 120.007 120.400 -0.048 0.000 2.104 77 D HA -0.152 4.488 4.640 0.000 0.000 0.194 77 D C 1.822 178.129 176.300 0.011 0.000 0.994 77 D CA 1.311 55.318 54.000 0.011 0.000 0.830 77 D CB -0.211 40.589 40.800 -0.001 0.000 0.959 77 D HN 0.338 nan 8.370 nan 0.000 0.452 78 I N 0.358 120.922 120.570 -0.009 0.000 2.127 78 I HA -0.272 3.898 4.170 0.000 0.000 0.241 78 I C 2.437 178.563 176.117 0.015 0.000 1.075 78 I CA 0.744 62.046 61.300 0.004 0.000 1.334 78 I CB -0.338 37.665 38.000 0.005 0.000 1.040 78 I HN -0.086 nan 8.210 nan 0.000 0.405 79 V N 0.251 120.166 119.914 0.001 0.000 2.252 79 V HA -0.336 3.784 4.120 0.000 0.000 0.249 79 V C 2.356 178.452 176.094 0.003 0.000 1.056 79 V CA 2.065 64.358 62.300 -0.011 0.000 1.022 79 V CB -0.954 30.861 31.823 -0.014 0.000 0.641 79 V HN 0.294 nan 8.190 nan 0.000 0.445 80 Y N 0.526 120.831 120.300 0.009 0.000 2.207 80 Y HA -0.175 4.375 4.550 0.000 0.000 0.287 80 Y C 2.468 178.339 175.900 -0.048 0.000 1.156 80 Y CA 1.229 59.324 58.100 -0.008 0.000 1.182 80 Y CB -0.621 37.819 38.460 -0.033 0.000 0.979 80 Y HN 0.262 nan 8.280 nan 0.000 0.521 81 K N -0.599 119.864 120.400 0.105 0.000 2.167 81 K HA -0.014 4.306 4.320 0.000 0.000 0.203 81 K C 1.919 178.530 176.600 0.017 0.000 1.052 81 K CA 0.712 57.019 56.287 0.032 0.000 0.956 81 K CB -0.084 32.421 32.500 0.010 0.000 0.735 81 K HN 0.245 nan 8.250 nan 0.000 0.451 82 L N 0.381 121.612 121.223 0.012 0.000 2.202 82 L HA 0.036 4.376 4.340 0.000 0.000 0.205 82 L C 0.380 177.230 176.870 -0.033 0.000 1.083 82 L CA 0.164 55.001 54.840 -0.005 0.000 0.790 82 L CB 0.379 42.440 42.059 0.003 0.000 0.942 82 L HN -0.144 nan 8.230 nan 0.000 0.452 83 V N 2.848 122.715 119.914 -0.079 0.000 2.356 83 V HA 0.164 4.284 4.120 0.000 0.000 0.258 83 V C -1.963 174.083 176.094 -0.079 0.000 1.065 83 V CA -1.524 60.669 62.300 -0.177 0.000 0.935 83 V CB 0.004 31.522 31.823 -0.509 0.000 1.061 83 V HN 0.067 nan 8.190 nan 0.000 0.484 84 P HA 0.171 nan 4.420 nan 0.000 0.268 84 P C 1.050 178.351 177.300 0.001 0.000 1.205 84 P CA 0.987 64.084 63.100 -0.006 0.000 0.771 84 P CB 1.087 32.787 31.700 -0.000 0.000 0.858 85 G N 1.592 110.406 108.800 0.024 0.000 2.257 85 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 85 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 85 G C 0.676 175.598 174.900 0.036 0.000 0.984 85 G CA 0.465 45.581 45.100 0.027 0.000 0.626 85 G HN 0.561 nan 8.290 nan 0.000 0.540 86 L N -0.047 121.207 121.223 0.051 0.000 2.005 86 L HA 0.285 4.625 4.340 0.000 0.000 0.207 86 L C 2.365 179.315 176.870 0.135 0.000 1.072 86 L CA 2.863 57.759 54.840 0.094 0.000 0.744 86 L CB -0.856 41.250 42.059 0.079 0.000 0.895 86 L HN 0.317 nan 8.230 nan 0.000 0.433 87 F N 0.659 120.565 119.950 -0.073 0.000 2.095 87 F HA -0.235 4.292 4.527 0.000 0.000 0.298 87 F C 2.352 178.032 175.800 -0.201 0.000 1.104 87 F CA 2.052 59.828 58.000 -0.374 0.000 1.232 87 F CB -0.345 38.309 39.000 -0.575 0.000 0.987 87 F HN 0.058 nan 8.300 nan 0.000 0.475 88 K N -0.047 120.270 120.400 -0.138 0.000 2.103 88 K HA -0.238 4.082 4.320 0.000 0.000 0.207 88 K C 2.097 178.581 176.600 -0.193 0.000 1.048 88 K CA 1.371 57.539 56.287 -0.199 0.000 0.930 88 K CB -0.531 31.942 32.500 -0.045 0.000 0.716 88 K HN 0.323 nan 8.250 nan 0.000 0.444 89 N N 1.172 119.807 118.700 -0.107 0.000 2.106 89 N HA -0.182 4.558 4.740 0.000 0.000 0.188 89 N C 1.690 177.145 175.510 -0.090 0.000 1.029 89 N CA 1.282 54.293 53.050 -0.066 0.000 0.848 89 N CB 0.137 38.621 38.487 -0.004 0.000 1.007 89 N HN 0.117 nan 8.380 nan 0.000 0.423 90 E N 0.503 120.642 120.200 -0.102 0.000 2.077 90 E HA -0.112 4.238 4.350 0.000 0.000 0.193 90 E C 2.007 178.504 176.600 -0.172 0.000 0.989 90 E CA 0.730 57.077 56.400 -0.088 0.000 0.800 90 E CB -0.205 29.498 29.700 0.005 0.000 0.746 90 E HN 0.378 nan 8.360 nan 0.000 0.452 91 M N 0.398 119.800 119.600 -0.330 0.000 2.159 91 M HA -0.143 4.337 4.480 0.000 0.000 0.263 91 M C 2.176 178.369 176.300 -0.177 0.000 1.063 91 M CA 1.273 56.385 55.300 -0.312 0.000 1.110 91 M CB -0.913 31.375 32.600 -0.519 0.000 1.374 91 M HN 0.015 nan 8.290 nan 0.000 0.411 92 K N 0.136 120.442 120.400 -0.157 0.000 2.057 92 K HA -0.120 4.200 4.320 0.000 0.000 0.206 92 K C 2.148 178.703 176.600 -0.074 0.000 1.050 92 K CA 1.109 57.341 56.287 -0.093 0.000 0.935 92 K CB 0.077 32.533 32.500 -0.073 0.000 0.715 92 K HN 0.234 nan 8.250 nan 0.000 0.439 93 R N 0.201 120.653 120.500 -0.080 0.000 2.091 93 R HA -0.111 4.229 4.340 0.000 0.000 0.238 93 R C 2.465 178.701 176.300 -0.106 0.000 1.136 93 R CA 1.608 57.669 56.100 -0.066 0.000 0.959 93 R CB -0.196 30.067 30.300 -0.061 0.000 0.856 93 R HN 0.202 nan 8.270 nan 0.000 0.437 94 R N -0.058 120.339 120.500 -0.171 0.000 2.092 94 R HA -0.067 4.273 4.340 0.000 0.000 0.231 94 R C 2.377 178.446 176.300 -0.385 0.000 1.119 94 R CA 1.048 56.939 56.100 -0.349 0.000 0.970 94 R CB -0.219 29.937 30.300 -0.240 0.000 0.864 94 R HN 0.152 nan 8.270 nan 0.000 0.440 95 R N 0.749 121.175 120.500 -0.123 0.000 2.073 95 R HA -0.140 4.201 4.340 0.000 0.000 0.234 95 R C 1.412 177.711 176.300 -0.002 0.000 1.134 95 R CA 1.905 58.005 56.100 0.000 0.000 0.952 95 R CB -0.077 30.227 30.300 0.006 0.000 0.850 95 R HN 0.157 nan 8.270 nan 0.000 0.433 96 D N -0.316 120.073 120.400 -0.017 0.000 2.178 96 D HA -0.188 4.452 4.640 0.000 0.000 0.201 96 D C 1.478 177.802 176.300 0.040 0.000 0.980 96 D CA 0.957 54.964 54.000 0.013 0.000 0.842 96 D CB -0.256 40.553 40.800 0.015 0.000 0.948 96 D HN 0.188 nan 8.370 nan 0.000 0.472 97 F N 0.512 120.371 119.950 -0.151 0.000 2.084 97 F HA -0.235 4.292 4.527 0.000 0.000 0.296 97 F C 1.901 177.717 175.800 0.027 0.000 1.111 97 F CA 1.273 59.198 58.000 -0.125 0.000 1.224 97 F CB -0.345 38.458 39.000 -0.328 0.000 0.991 97 F HN -0.098 nan 8.300 nan 0.000 0.471 98 Y N 0.371 120.735 120.300 0.106 0.000 2.352 98 Y HA 0.030 4.580 4.550 0.000 0.000 0.292 98 Y C 2.541 178.419 175.900 -0.037 0.000 1.136 98 Y CA 0.482 58.589 58.100 0.012 0.000 1.227 98 Y CB -1.679 36.843 38.460 0.103 0.000 0.991 98 Y HN 0.173 nan 8.280 nan 0.000 0.545 99 A N 0.058 122.946 122.820 0.112 0.000 1.969 99 A HA 0.002 4.322 4.320 0.000 0.000 0.218 99 A C 2.449 180.020 177.584 -0.022 0.000 1.169 99 A CA 1.526 53.590 52.037 0.045 0.000 0.635 99 A CB -0.978 18.043 19.000 0.035 0.000 0.810 99 A HN 0.361 nan 8.150 nan 0.000 0.445 100 A N -1.157 121.628 122.820 -0.057 0.000 1.968 100 A HA 0.179 4.499 4.320 0.000 0.000 0.217 100 A C 1.124 178.505 177.584 -0.337 0.000 1.169 100 A CA 1.057 52.998 52.037 -0.159 0.000 0.638 100 A CB -0.329 18.603 19.000 -0.114 0.000 0.812 100 A HN 0.629 nan 8.150 nan 0.000 0.446 101 H N 0.000 118.888 119.070 -0.303 0.000 2.539 101 H HA 0.000 4.556 4.556 0.000 0.000 0.296 101 H CA 0.000 55.886 56.048 -0.271 0.000 1.023 101 H CB 0.000 29.453 29.762 -0.515 0.000 1.292 101 H HN 0.000 nan 8.280 nan 0.000 0.496