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 2r2c_1_A DATA FIRST_RESID 36 DATA SEQUENCE KSYKTWDVPI XXXXXXXAKI NIFAVAEYTD TQKIKVTVKG KILEGNTLPK DATA SEQUENCE SXVQVYLLED KXXXXXXXXX XXXXXXXXNH VLRGAVNGIW GEEFVNLKDY DATA SEQUENCE LYTYAVEPLS GXSFVAENYS IVAFVYDVQT FEVYDVVHVK INPQS 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 36 K HA 0.000 nan 4.320 nan 0.000 0.191 36 K C 0.000 176.506 176.600 -0.157 0.000 0.988 36 K CA 0.000 56.211 56.287 -0.126 0.000 0.838 36 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 37 S N 1.525 117.054 115.700 -0.285 0.000 2.593 37 S HA 0.665 5.135 4.470 0.000 0.000 0.297 37 S C -1.087 173.227 174.600 -0.476 0.000 1.112 37 S CA -0.713 57.365 58.200 -0.203 0.000 1.043 37 S CB 0.682 63.812 63.200 -0.116 0.000 1.054 37 S HN 0.398 nan 8.310 nan 0.000 0.516 38 Y N 0.387 120.677 120.300 -0.017 0.000 2.512 38 Y HA 0.447 4.997 4.550 0.000 0.000 0.348 38 Y C 0.224 176.108 175.900 -0.027 0.000 0.990 38 Y CA -1.093 56.996 58.100 -0.018 0.000 1.033 38 Y CB 1.339 39.792 38.460 -0.012 0.000 1.259 38 Y HN 0.541 nan 8.280 nan 0.000 0.461 39 K N 1.814 122.280 120.400 0.108 0.000 2.451 39 K HA 0.177 4.497 4.320 0.000 0.000 0.280 39 K C -0.251 176.372 176.600 0.038 0.000 1.020 39 K CA 0.042 56.350 56.287 0.034 0.000 1.008 39 K CB 0.388 32.886 32.500 -0.004 0.000 0.917 39 K HN 0.838 nan 8.250 nan 0.000 0.478 40 T N 0.804 115.369 114.554 0.018 0.000 2.944 40 T HA 0.196 4.546 4.350 0.000 0.000 0.284 40 T C -0.303 174.431 174.700 0.057 0.000 1.010 40 T CA -1.023 61.105 62.100 0.045 0.000 1.025 40 T CB 0.744 69.634 68.868 0.037 0.000 1.079 40 T HN 0.746 nan 8.240 nan 0.000 0.516 41 W N 2.657 123.900 121.300 -0.095 0.000 2.419 41 W HA 0.289 4.949 4.660 0.001 0.000 0.312 41 W C -1.561 174.898 176.519 -0.099 0.000 1.323 41 W CA -0.343 56.925 57.345 -0.130 0.000 1.293 41 W CB 0.264 29.649 29.460 -0.125 0.000 1.324 41 W HN 0.654 nan 8.180 nan 0.000 0.512 42 D N 5.278 125.251 120.400 -0.711 0.000 2.780 42 D HA 0.305 4.946 4.640 0.000 0.000 0.242 42 D C -1.074 174.667 176.300 -0.930 0.000 1.135 42 D CA -0.465 53.148 54.000 -0.644 0.000 0.859 42 D CB 2.723 43.322 40.800 -0.334 0.000 1.530 42 D HN 0.167 nan 8.370 nan 0.000 0.493 43 V N 2.501 121.965 119.914 -0.749 0.000 2.588 43 V HA 0.428 4.548 4.120 0.000 0.000 0.304 43 V C -2.375 173.516 176.094 -0.339 0.000 1.042 43 V CA -1.600 60.334 62.300 -0.609 0.000 0.877 43 V CB 1.842 33.303 31.823 -0.603 0.000 0.996 43 V HN 0.388 nan 8.190 nan 0.000 0.425 44 P HA 0.292 nan 4.420 nan 0.000 0.266 44 P C 0.289 177.509 177.300 -0.132 0.000 1.195 44 P CA -0.052 62.949 63.100 -0.164 0.000 0.768 44 P CB 0.394 32.019 31.700 -0.126 0.000 0.838 54 K N 0.884 121.280 120.400 -0.007 0.000 2.365 54 K HA 0.268 4.588 4.320 0.000 0.000 0.197 54 K C 0.428 176.985 176.600 -0.071 0.000 1.042 54 K CA 1.022 57.270 56.287 -0.066 0.000 0.987 54 K CB 0.454 32.848 32.500 -0.177 0.000 0.779 54 K HN 0.600 nan 8.250 nan 0.000 0.484 55 I N 0.422 120.957 120.570 -0.059 0.000 2.841 55 I HA 0.225 4.395 4.170 0.000 0.000 0.298 55 I C -2.147 173.930 176.117 -0.066 0.000 1.304 55 I CA -0.666 60.601 61.300 -0.056 0.000 1.019 55 I CB 2.251 40.162 38.000 -0.148 0.000 1.282 55 I HN -0.054 nan 8.210 nan 0.000 0.432 56 N N 6.194 124.858 118.700 -0.061 0.000 2.372 56 N HA 0.451 5.191 4.740 0.000 0.000 0.285 56 N C -0.897 174.371 175.510 -0.403 0.000 1.008 56 N CA -0.339 52.562 53.050 -0.248 0.000 0.880 56 N CB 2.598 40.945 38.487 -0.234 0.000 1.239 56 N HN 0.497 nan 8.380 nan 0.000 0.484 57 I N 2.388 122.670 120.570 -0.480 0.000 2.437 57 I HA 0.532 4.702 4.170 0.000 0.000 0.298 57 I C -1.252 174.541 176.117 -0.540 0.000 0.984 57 I CA -0.419 60.678 61.300 -0.339 0.000 1.214 57 I CB 0.425 38.328 38.000 -0.162 0.000 1.365 57 I HN 0.295 nan 8.210 nan 0.000 0.469 58 F N 5.779 125.778 119.950 0.081 0.000 2.577 58 F HA 0.875 5.402 4.527 0.000 0.000 0.318 58 F C 0.042 175.886 175.800 0.073 0.000 1.065 58 F CA -0.568 57.476 58.000 0.074 0.000 0.929 58 F CB 1.930 40.974 39.000 0.073 0.000 1.237 58 F HN 0.553 nan 8.300 nan 0.000 0.468 59 A N 1.007 123.973 122.820 0.242 0.000 2.606 59 A HA 0.892 5.212 4.320 0.000 0.000 0.293 59 A C -2.061 175.598 177.584 0.125 0.000 1.082 59 A CA -0.766 51.364 52.037 0.156 0.000 0.685 59 A CB 1.715 20.775 19.000 0.100 0.000 1.284 59 A HN 0.549 nan 8.150 nan 0.000 0.408 60 V N 0.170 120.140 119.914 0.093 0.000 2.760 60 V HA 0.814 4.935 4.120 0.000 0.000 0.309 60 V C 0.049 176.170 176.094 0.045 0.000 1.077 60 V CA -0.057 62.282 62.300 0.065 0.000 0.910 60 V CB 1.672 33.528 31.823 0.055 0.000 1.008 60 V HN 1.733 nan 8.190 nan 0.000 0.424 61 A N 3.991 126.824 122.820 0.022 0.000 2.386 61 A HA 0.997 5.317 4.320 0.000 0.000 0.311 61 A C -0.694 176.866 177.584 -0.041 0.000 1.068 61 A CA -0.532 51.496 52.037 -0.014 0.000 0.743 61 A CB 1.699 20.677 19.000 -0.037 0.000 1.258 61 A HN 1.002 nan 8.150 nan 0.000 0.429 62 E N 0.885 121.043 120.200 -0.071 0.000 2.392 62 E HA 0.481 4.831 4.350 0.000 0.000 0.279 62 E C -1.898 174.642 176.600 -0.100 0.000 0.964 62 E CA -0.751 55.615 56.400 -0.056 0.000 0.777 62 E CB 0.838 30.553 29.700 0.025 0.000 1.249 62 E HN 0.478 nan 8.360 nan 0.000 0.449 63 Y N 1.226 121.567 120.300 0.068 0.000 2.377 63 Y HA 0.124 4.674 4.550 0.001 0.000 0.330 63 Y C 1.732 177.658 175.900 0.043 0.000 1.108 63 Y CA 0.971 59.108 58.100 0.061 0.000 1.308 63 Y CB 1.613 40.118 38.460 0.076 0.000 1.216 63 Y HN 0.773 nan 8.280 nan 0.000 0.518 64 T N -2.529 112.136 114.554 0.184 0.000 3.001 64 T HA 0.209 4.560 4.350 0.000 0.000 0.251 64 T C -0.037 174.718 174.700 0.092 0.000 1.040 64 T CA 0.215 62.380 62.100 0.109 0.000 0.985 64 T CB 0.255 69.164 68.868 0.068 0.000 1.011 64 T HN 0.532 nan 8.240 nan 0.000 0.509 65 D N -0.683 119.784 120.400 0.113 0.000 2.692 65 D HA 0.357 4.997 4.640 0.000 0.000 0.303 65 D C 0.972 177.291 176.300 0.030 0.000 1.278 65 D CA -0.333 53.695 54.000 0.047 0.000 0.852 65 D CB 1.263 42.067 40.800 0.006 0.000 1.375 65 D HN -0.181 nan 8.370 nan 0.000 0.453 66 T N 0.050 114.568 114.554 -0.060 0.000 2.653 66 T HA -0.184 4.167 4.350 0.000 0.000 0.268 66 T C 0.896 175.431 174.700 -0.275 0.000 1.035 66 T CA 1.603 63.612 62.100 -0.151 0.000 1.154 66 T CB -0.132 68.654 68.868 -0.137 0.000 0.862 66 T HN 0.375 nan 8.240 nan 0.000 0.441 67 Q N 0.072 119.694 119.800 -0.296 0.000 2.155 67 Q HA 0.224 4.564 4.340 0.000 0.000 0.273 67 Q C -0.776 175.155 176.000 -0.115 0.000 0.857 67 Q CA -0.191 55.367 55.803 -0.408 0.000 1.116 67 Q CB 0.740 29.044 28.738 -0.723 0.000 1.209 67 Q HN 0.166 nan 8.270 nan 0.000 0.460 68 K N 1.571 122.003 120.400 0.054 0.000 2.378 68 K HA 0.585 4.905 4.320 0.000 0.000 0.252 68 K C -0.411 176.266 176.600 0.129 0.000 0.931 68 K CA -0.588 55.733 56.287 0.058 0.000 0.794 68 K CB 2.428 34.940 32.500 0.020 0.000 1.181 68 K HN 0.210 nan 8.250 nan 0.000 0.425 69 I N -2.237 118.376 120.570 0.073 0.000 2.892 69 I HA 0.584 4.754 4.170 0.000 0.000 0.306 69 I C -0.793 175.354 176.117 0.051 0.000 1.078 69 I CA -0.985 60.321 61.300 0.009 0.000 1.032 69 I CB 2.560 40.499 38.000 -0.101 0.000 1.229 69 I HN 0.379 nan 8.210 nan 0.000 0.435 70 K N 3.647 124.064 120.400 0.029 0.000 2.345 70 K HA 0.717 5.038 4.320 0.000 0.000 0.255 70 K C -1.946 174.683 176.600 0.048 0.000 0.934 70 K CA -0.725 55.594 56.287 0.054 0.000 0.801 70 K CB 2.568 35.093 32.500 0.042 0.000 1.137 70 K HN 0.695 nan 8.250 nan 0.000 0.424 71 V N 2.863 122.832 119.914 0.091 0.000 2.709 71 V HA 0.627 4.748 4.120 0.000 0.000 0.308 71 V C -1.086 175.064 176.094 0.093 0.000 1.062 71 V CA -0.128 62.229 62.300 0.095 0.000 0.901 71 V CB 1.837 33.717 31.823 0.095 0.000 1.003 71 V HN 0.963 nan 8.190 nan 0.000 0.425 72 T N 3.383 117.980 114.554 0.070 0.000 2.855 72 T HA 0.863 5.213 4.350 0.000 0.000 0.281 72 T C -0.780 173.987 174.700 0.111 0.000 1.007 72 T CA -0.699 61.433 62.100 0.053 0.000 1.009 72 T CB 1.610 70.497 68.868 0.032 0.000 0.983 72 T HN 0.944 nan 8.240 nan 0.000 0.455 73 V N 2.000 122.005 119.914 0.151 0.000 2.888 73 V HA 0.791 4.911 4.120 0.000 0.000 0.309 73 V C -0.559 175.740 176.094 0.342 0.000 1.114 73 V CA -0.916 61.521 62.300 0.228 0.000 0.940 73 V CB 2.166 34.108 31.823 0.199 0.000 1.021 73 V HN 1.126 nan 8.190 nan 0.000 0.426 74 K N 1.659 122.277 120.400 0.362 0.000 2.542 74 K HA 0.715 5.036 4.320 0.000 0.000 0.259 74 K C -0.680 176.227 176.600 0.511 0.000 0.932 74 K CA -0.352 56.178 56.287 0.405 0.000 0.820 74 K CB 2.413 35.059 32.500 0.243 0.000 1.345 74 K HN 0.974 nan 8.250 nan 0.000 0.432 75 G N 2.178 111.334 108.800 0.594 0.000 2.473 75 G HA2 0.506 4.467 3.960 0.000 0.000 0.321 75 G HA3 0.506 4.467 3.960 0.000 0.000 0.321 75 G C -1.622 173.611 174.900 0.555 0.000 1.200 75 G CA -0.535 44.920 45.100 0.591 0.000 0.963 75 G HN 0.461 nan 8.290 nan 0.000 0.483 76 K N 1.861 122.533 120.400 0.454 0.000 2.578 76 K HA 0.417 4.737 4.320 0.000 0.000 0.250 76 K C -0.576 176.172 176.600 0.247 0.000 0.955 76 K CA -0.713 55.776 56.287 0.338 0.000 0.825 76 K CB 1.326 34.018 32.500 0.320 0.000 1.151 76 K HN 0.418 nan 8.250 nan 0.000 0.432 77 I N 4.365 125.069 120.570 0.223 0.000 2.556 77 I HA -0.017 4.153 4.170 0.000 0.000 0.284 77 I C 0.166 176.335 176.117 0.087 0.000 1.114 77 I CA -0.647 60.733 61.300 0.133 0.000 1.418 77 I CB 0.423 38.498 38.000 0.125 0.000 1.394 77 I HN 0.429 nan 8.210 nan 0.000 0.552 78 L N 6.906 128.161 121.223 0.053 0.000 2.462 78 L HA 0.057 4.397 4.340 0.000 0.000 0.272 78 L C 0.684 177.577 176.870 0.038 0.000 1.166 78 L CA 0.212 55.083 54.840 0.051 0.000 0.880 78 L CB -0.626 41.454 42.059 0.036 0.000 1.142 78 L HN 0.469 nan 8.230 nan 0.000 0.473 79 E N 2.741 122.966 120.200 0.042 0.000 2.760 79 E HA -0.026 4.324 4.350 0.000 0.000 0.268 79 E C 1.274 177.886 176.600 0.020 0.000 0.935 79 E CA 1.174 57.592 56.400 0.030 0.000 0.960 79 E CB 0.175 29.892 29.700 0.028 0.000 0.931 79 E HN 0.829 nan 8.360 nan 0.000 0.483 80 G N 3.407 112.216 108.800 0.015 0.000 2.234 80 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 80 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 80 G C 0.476 175.379 174.900 0.005 0.000 0.987 80 G CA 0.417 45.523 45.100 0.009 0.000 0.625 80 G HN 0.553 nan 8.290 nan 0.000 0.532 81 N N 0.622 119.325 118.700 0.005 0.000 2.482 81 N HA 0.608 5.348 4.740 0.000 0.000 0.279 81 N C 0.320 175.825 175.510 -0.009 0.000 1.182 81 N CA 0.313 53.359 53.050 -0.006 0.000 0.969 81 N CB 1.108 39.586 38.487 -0.015 0.000 1.201 81 N HN 0.414 nan 8.380 nan 0.000 0.523 82 T N -1.207 113.335 114.554 -0.021 0.000 2.949 82 T HA 0.648 4.998 4.350 0.000 0.000 0.287 82 T C -0.784 173.881 174.700 -0.059 0.000 1.034 82 T CA -0.730 61.357 62.100 -0.023 0.000 1.018 82 T CB 1.643 70.501 68.868 -0.016 0.000 1.135 82 T HN 0.218 nan 8.240 nan 0.000 0.532 83 L N 1.432 122.623 121.223 -0.052 0.000 2.431 83 L HA 0.681 5.021 4.340 0.000 0.000 0.266 83 L C -2.572 174.268 176.870 -0.050 0.000 0.978 83 L CA -1.790 52.975 54.840 -0.125 0.000 0.822 83 L CB 1.361 43.346 42.059 -0.125 0.000 1.310 83 L HN 0.610 nan 8.230 nan 0.000 0.409 84 P HA 0.110 nan 4.420 nan 0.000 0.270 84 P C -1.264 176.081 177.300 0.074 0.000 1.227 84 P CA -0.437 62.686 63.100 0.039 0.000 0.788 84 P CB 0.329 32.086 31.700 0.096 0.000 0.926 85 K N 1.208 121.647 120.400 0.065 0.000 2.491 85 K HA 0.167 4.488 4.320 0.000 0.000 0.279 85 K C -0.414 176.236 176.600 0.085 0.000 1.026 85 K CA 0.663 56.990 56.287 0.066 0.000 1.070 85 K CB -0.098 32.423 32.500 0.035 0.000 0.887 85 K HN 0.392 nan 8.250 nan 0.000 0.481 89 Q N 4.386 123.777 119.800 -0.682 0.000 2.312 89 Q HA 0.819 5.160 4.340 0.000 0.000 0.263 89 Q C -1.615 173.914 176.000 -0.785 0.000 0.995 89 Q CA -0.418 54.907 55.803 -0.798 0.000 0.853 89 Q CB 2.241 30.276 28.738 -1.171 0.000 1.300 89 Q HN 0.750 nan 8.270 nan 0.000 0.448 90 V N 4.884 124.420 119.914 -0.630 0.000 2.448 90 V HA 0.482 4.603 4.120 0.000 0.000 0.295 90 V C -1.192 174.627 176.094 -0.458 0.000 1.025 90 V CA -0.706 61.313 62.300 -0.468 0.000 0.859 90 V CB 1.037 32.633 31.823 -0.379 0.000 0.988 90 V HN 0.707 nan 8.190 nan 0.000 0.431 91 Y N 3.577 123.728 120.300 -0.247 0.000 2.429 91 Y HA 0.640 5.190 4.550 0.000 0.000 0.342 91 Y C -0.143 175.593 175.900 -0.273 0.000 1.004 91 Y CA -1.342 56.608 58.100 -0.249 0.000 1.075 91 Y CB 1.927 40.259 38.460 -0.214 0.000 1.214 91 Y HN 0.556 nan 8.280 nan 0.000 0.455 92 L N 4.478 125.661 121.223 -0.067 0.000 2.290 92 L HA 0.524 4.864 4.340 0.000 0.000 0.284 92 L C -1.237 175.644 176.870 0.018 0.000 1.078 92 L CA 0.067 54.884 54.840 -0.039 0.000 0.815 92 L CB -0.037 41.985 42.059 -0.060 0.000 1.162 92 L HN 0.527 nan 8.230 nan 0.000 0.435 93 L N 4.367 125.610 121.223 0.033 0.000 2.333 93 L HA 0.639 4.980 4.340 0.000 0.000 0.269 93 L C -0.489 176.424 176.870 0.071 0.000 1.010 93 L CA -0.725 54.128 54.840 0.021 0.000 0.818 93 L CB 1.947 43.961 42.059 -0.075 0.000 1.306 93 L HN 0.600 nan 8.230 nan 0.000 0.430 94 E N 0.822 121.010 120.200 -0.020 0.000 2.246 94 E HA 0.164 4.514 4.350 0.000 0.000 0.266 94 E C -1.582 174.948 176.600 -0.116 0.000 0.880 94 E CA -0.739 55.515 56.400 -0.244 0.000 0.762 94 E CB 1.900 31.303 29.700 -0.494 0.000 1.180 94 E HN 0.446 nan 8.360 nan 0.000 0.416 95 D N 3.841 124.164 120.400 -0.128 0.000 2.339 95 D HA 0.226 4.866 4.640 0.000 0.000 0.256 95 D C -0.699 175.485 176.300 -0.193 0.000 1.214 95 D CA 0.476 54.356 54.000 -0.199 0.000 0.877 95 D CB 0.651 41.344 40.800 -0.178 0.000 1.111 95 D HN 0.388 nan 8.370 nan 0.000 0.478 115 H N 0.619 119.731 119.070 0.071 0.000 2.604 115 H HA 0.412 4.968 4.556 0.000 0.000 0.306 115 H C 0.036 175.391 175.328 0.046 0.000 1.075 115 H CA -0.285 55.801 56.048 0.065 0.000 1.357 115 H CB 1.000 30.842 29.762 0.133 0.000 1.426 115 H HN 0.084 nan 8.280 nan 0.000 0.470 116 V N 5.412 125.377 119.914 0.085 0.000 2.509 116 V HA 0.066 4.186 4.120 0.000 0.000 0.284 116 V C 0.412 176.507 176.094 0.002 0.000 1.047 116 V CA -0.714 61.607 62.300 0.034 0.000 0.952 116 V CB 1.077 32.877 31.823 -0.039 0.000 0.988 116 V HN 0.632 nan 8.190 nan 0.000 0.469 117 L N 5.969 127.170 121.223 -0.035 0.000 2.455 117 L HA 0.288 4.628 4.340 0.000 0.000 0.272 117 L C 1.266 178.101 176.870 -0.058 0.000 1.174 117 L CA -0.100 54.659 54.840 -0.136 0.000 0.869 117 L CB 0.301 42.181 42.059 -0.298 0.000 1.130 117 L HN 0.657 nan 8.230 nan 0.000 0.474 118 R N 2.121 122.609 120.500 -0.019 0.000 2.257 118 R HA 0.335 4.675 4.340 0.000 0.000 0.195 118 R C 0.430 176.792 176.300 0.102 0.000 0.921 118 R CA 0.260 56.397 56.100 0.062 0.000 1.069 118 R CB 1.058 31.460 30.300 0.171 0.000 1.115 118 R HN 0.784 nan 8.270 nan 0.000 0.571 119 G N -0.253 108.578 108.800 0.052 0.000 2.702 119 G HA2 0.517 4.477 3.960 0.000 0.000 0.296 119 G HA3 0.517 4.477 3.960 0.000 0.000 0.296 119 G C -1.652 173.228 174.900 -0.033 0.000 1.463 119 G CA -0.281 44.844 45.100 0.042 0.000 0.890 119 G HN 0.131 nan 8.290 nan 0.000 0.534 120 A N 1.548 124.370 122.820 0.003 0.000 2.506 120 A HA 0.563 4.883 4.320 0.000 0.000 0.320 120 A C 1.335 178.757 177.584 -0.271 0.000 1.424 120 A CA -0.373 51.641 52.037 -0.039 0.000 1.044 120 A CB 0.476 19.486 19.000 0.016 0.000 1.140 120 A HN 1.075 nan 8.150 nan 0.000 0.538 121 V N 2.355 121.974 119.914 -0.492 0.000 2.332 121 V HA -0.203 3.917 4.120 0.000 0.000 0.248 121 V C 1.864 177.676 176.094 -0.470 0.000 1.055 121 V CA 2.319 64.237 62.300 -0.637 0.000 1.038 121 V CB -0.591 30.894 31.823 -0.564 0.000 0.651 121 V HN 1.038 nan 8.190 nan 0.000 0.450 122 N N 0.065 118.400 118.700 -0.608 0.000 2.328 122 N HA 0.353 5.094 4.740 0.000 0.000 0.247 122 N C 0.407 175.735 175.510 -0.303 0.000 1.165 122 N CA 0.638 53.280 53.050 -0.679 0.000 0.873 122 N CB 0.568 38.311 38.487 -1.240 0.000 1.125 122 N HN 0.497 nan 8.380 nan 0.000 0.513 123 G N 0.485 109.166 108.800 -0.198 0.000 2.707 123 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 123 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 123 G C -0.755 174.057 174.900 -0.147 0.000 1.315 123 G CA -0.677 44.351 45.100 -0.120 0.000 0.832 123 G HN 0.289 nan 8.290 nan 0.000 0.573 124 I N 1.282 121.721 120.570 -0.217 0.000 2.598 124 I HA 0.073 4.243 4.170 0.000 0.000 0.284 124 I C 1.330 177.241 176.117 -0.344 0.000 1.140 124 I CA 0.730 61.796 61.300 -0.390 0.000 1.420 124 I CB -0.055 37.534 38.000 -0.684 0.000 1.387 124 I HN 0.794 nan 8.210 nan 0.000 0.553 125 W N 3.791 125.112 121.300 0.035 0.000 1.446 125 W HA -0.267 4.394 4.660 0.001 0.000 0.238 125 W C 1.015 177.563 176.519 0.049 0.000 0.976 125 W CA 0.986 58.388 57.345 0.095 0.000 0.404 125 W CB -2.343 27.194 29.460 0.129 0.000 1.980 125 W HN 1.026 nan 8.180 nan 0.000 1.274 126 G N 1.154 110.009 108.800 0.092 0.000 2.525 126 G HA2 -0.124 3.836 3.960 0.000 0.000 0.248 126 G HA3 -0.124 3.836 3.960 0.000 0.000 0.248 126 G C -0.051 174.862 174.900 0.023 0.000 1.238 126 G CA 1.295 46.357 45.100 -0.064 0.000 0.926 126 G HN 0.836 nan 8.290 nan 0.000 0.574 127 E N -0.449 119.738 120.200 -0.023 0.000 2.446 127 E HA 0.607 4.957 4.350 0.000 0.000 0.276 127 E C -0.265 176.363 176.600 0.047 0.000 0.969 127 E CA -0.684 55.754 56.400 0.063 0.000 0.800 127 E CB 1.602 31.389 29.700 0.145 0.000 1.341 127 E HN 0.774 nan 8.360 nan 0.000 0.460 128 E N 0.973 121.231 120.200 0.097 0.000 2.465 128 E HA -0.020 4.331 4.350 0.000 0.000 0.260 128 E C -1.157 175.541 176.600 0.165 0.000 0.980 128 E CA -0.358 56.094 56.400 0.087 0.000 0.927 128 E CB 0.366 30.109 29.700 0.072 0.000 0.934 128 E HN 0.394 nan 8.360 nan 0.000 0.459 129 F N 5.470 125.422 119.950 0.004 0.000 2.467 129 F HA 0.282 4.809 4.527 0.000 0.000 0.362 129 F C -1.010 174.859 175.800 0.115 0.000 1.090 129 F CA -0.444 57.598 58.000 0.071 0.000 1.202 129 F CB 0.748 39.740 39.000 -0.012 0.000 1.113 129 F HN 0.141 nan 8.300 nan 0.000 0.541 130 V N 6.192 125.652 119.914 -0.757 0.000 2.483 130 V HA 0.181 4.301 4.120 0.000 0.000 0.297 130 V C -0.284 175.254 176.094 -0.927 0.000 1.027 130 V CA -1.224 60.690 62.300 -0.643 0.000 0.855 130 V CB 1.408 33.049 31.823 -0.303 0.000 0.995 130 V HN 0.754 nan 8.190 nan 0.000 0.424 131 N N 4.214 122.485 118.700 -0.716 0.000 2.411 131 N HA 0.133 4.873 4.740 0.000 0.000 0.261 131 N C 0.849 176.238 175.510 -0.202 0.000 1.248 131 N CA 0.608 53.429 53.050 -0.382 0.000 0.885 131 N CB 0.013 38.434 38.487 -0.110 0.000 1.062 131 N HN 0.734 nan 8.380 nan 0.000 0.471 132 L N -1.253 119.937 121.223 -0.055 0.000 5.081 132 L HA -0.335 4.006 4.340 0.000 0.000 0.423 132 L C 0.488 177.305 176.870 -0.088 0.000 1.019 132 L CA 0.708 55.537 54.840 -0.019 0.000 1.223 132 L CB -1.511 40.530 42.059 -0.030 0.000 1.940 132 L HN 0.620 nan 8.230 nan 0.000 0.675 133 K N 1.975 122.261 120.400 -0.191 0.000 2.401 133 K HA 0.115 4.435 4.320 0.000 0.000 0.278 133 K C -0.034 176.373 176.600 -0.321 0.000 1.018 133 K CA -0.114 55.970 56.287 -0.338 0.000 0.981 133 K CB 0.567 32.715 32.500 -0.587 0.000 0.933 133 K HN 0.006 nan 8.250 nan 0.000 0.477 134 D N 3.948 124.175 120.400 -0.289 0.000 2.280 134 D HA 0.107 4.747 4.640 0.000 0.000 0.243 134 D C -0.762 175.348 176.300 -0.318 0.000 1.129 134 D CA 0.101 53.989 54.000 -0.187 0.000 0.848 134 D CB 0.544 41.274 40.800 -0.116 0.000 1.107 134 D HN 0.365 nan 8.370 nan 0.000 0.471 135 Y N 1.165 121.384 120.300 -0.135 0.000 2.361 135 Y HA 0.430 4.980 4.550 0.000 0.000 0.332 135 Y C 0.170 175.803 175.900 -0.445 0.000 1.101 135 Y CA -1.132 56.773 58.100 -0.325 0.000 1.137 135 Y CB 1.506 39.771 38.460 -0.325 0.000 1.207 135 Y HN 0.194 nan 8.280 nan 0.000 0.463 136 L N 4.075 125.022 121.223 -0.461 0.000 2.406 136 L HA 0.589 4.930 4.340 0.000 0.000 0.272 136 L C -2.121 174.490 176.870 -0.431 0.000 0.980 136 L CA -0.969 53.669 54.840 -0.337 0.000 0.831 136 L CB 0.672 42.641 42.059 -0.150 0.000 1.253 136 L HN 0.475 nan 8.230 nan 0.000 0.406 137 Y N 1.700 122.042 120.300 0.070 0.000 2.499 137 Y HA 0.823 5.374 4.550 0.000 0.000 0.347 137 Y C 0.360 176.300 175.900 0.065 0.000 0.987 137 Y CA -0.721 57.418 58.100 0.065 0.000 1.044 137 Y CB 2.439 40.926 38.460 0.046 0.000 1.245 137 Y HN 0.676 nan 8.280 nan 0.000 0.461 138 T N -1.319 113.393 114.554 0.262 0.000 2.916 138 T HA 0.761 5.111 4.350 0.000 0.000 0.292 138 T C -1.831 173.016 174.700 0.246 0.000 1.055 138 T CA -0.904 61.308 62.100 0.186 0.000 1.009 138 T CB 2.260 71.192 68.868 0.107 0.000 1.118 138 T HN 0.577 nan 8.240 nan 0.000 0.497 139 Y N 0.011 120.326 120.300 0.025 0.000 2.480 139 Y HA 0.554 5.104 4.550 0.001 0.000 0.329 139 Y C -1.254 174.635 175.900 -0.018 0.000 1.127 139 Y CA -0.923 57.178 58.100 0.001 0.000 1.037 139 Y CB 1.710 40.166 38.460 -0.008 0.000 1.320 139 Y HN 1.160 nan 8.280 nan 0.000 0.446 140 A N 4.843 127.350 122.820 -0.521 0.000 2.260 140 A HA 0.644 4.965 4.320 0.000 0.000 0.312 140 A C -1.214 176.170 177.584 -0.332 0.000 1.321 140 A CA -0.524 51.306 52.037 -0.346 0.000 0.928 140 A CB 0.012 18.823 19.000 -0.314 0.000 1.158 140 A HN 0.496 nan 8.150 nan 0.000 0.542 141 V N 3.667 123.502 119.914 -0.132 0.000 2.530 141 V HA 0.317 4.437 4.120 0.000 0.000 0.282 141 V C -0.002 175.988 176.094 -0.173 0.000 1.048 141 V CA -0.136 62.116 62.300 -0.080 0.000 0.997 141 V CB 1.018 32.770 31.823 -0.119 0.000 0.987 141 V HN 0.872 nan 8.190 nan 0.000 0.477 142 E N 5.204 125.379 120.200 -0.043 0.000 2.272 142 E HA 0.464 4.814 4.350 0.000 0.000 0.269 142 E C -2.628 174.063 176.600 0.150 0.000 0.877 142 E CA -1.853 54.541 56.400 -0.010 0.000 0.755 142 E CB 2.397 32.085 29.700 -0.020 0.000 1.192 142 E HN 0.432 nan 8.360 nan 0.000 0.422 143 P HA 0.193 nan 4.420 nan 0.000 0.274 143 P C 0.171 177.557 177.300 0.143 0.000 1.237 143 P CA -0.387 62.879 63.100 0.276 0.000 0.793 143 P CB 0.864 32.727 31.700 0.270 0.000 0.977 144 L N 0.796 122.074 121.223 0.092 0.000 2.499 144 L HA 0.008 4.348 4.340 0.000 0.000 0.281 144 L C 1.184 178.090 176.870 0.060 0.000 1.234 144 L CA 0.091 54.953 54.840 0.037 0.000 0.839 144 L CB -0.330 41.694 42.059 -0.058 0.000 1.104 144 L HN 0.409 nan 8.230 nan 0.000 0.500 145 S N 1.533 117.272 115.700 0.066 0.000 2.563 145 S HA 0.317 4.788 4.470 0.000 0.000 0.294 145 S C 0.587 175.221 174.600 0.056 0.000 1.279 145 S CA 0.386 58.621 58.200 0.059 0.000 1.069 145 S CB 0.277 63.512 63.200 0.059 0.000 0.828 145 S HN 1.023 nan 8.310 nan 0.000 0.497 149 F N 2.567 122.559 119.950 0.070 0.000 2.424 149 F HA 0.681 5.208 4.527 0.000 0.000 0.356 149 F C -0.647 175.223 175.800 0.117 0.000 1.110 149 F CA -0.464 57.607 58.000 0.119 0.000 1.161 149 F CB 0.902 39.932 39.000 0.050 0.000 1.115 149 F HN 0.513 nan 8.300 nan 0.000 0.507 150 V N 8.549 128.167 119.914 -0.493 0.000 2.325 150 V HA 0.362 4.483 4.120 0.000 0.000 0.280 150 V C 0.864 176.597 176.094 -0.602 0.000 1.016 150 V CA -0.068 61.959 62.300 -0.455 0.000 0.818 150 V CB 0.411 32.116 31.823 -0.196 0.000 1.019 150 V HN 1.044 nan 8.190 nan 0.000 0.434 151 A N 3.605 125.962 122.820 -0.771 0.000 1.940 151 A HA -0.150 4.170 4.320 0.000 0.000 0.219 151 A C 1.839 179.474 177.584 0.084 0.000 1.176 151 A CA 1.932 53.716 52.037 -0.423 0.000 0.631 151 A CB -0.145 18.640 19.000 -0.357 0.000 0.814 151 A HN 0.835 nan 8.150 nan 0.000 0.446 152 E N 0.580 120.780 120.200 0.000 0.000 2.347 152 E HA -0.070 4.280 4.350 0.000 0.000 0.196 152 E C 1.130 177.760 176.600 0.051 0.000 1.008 152 E CA 0.830 57.267 56.400 0.061 0.000 0.852 152 E CB -0.230 29.477 29.700 0.012 0.000 0.783 152 E HN 0.548 nan 8.360 nan 0.000 0.505 153 N N -0.236 118.454 118.700 -0.016 0.000 2.467 153 N HA -0.010 4.730 4.740 0.000 0.000 0.184 153 N C -0.611 174.794 175.510 -0.175 0.000 1.106 153 N CA 0.344 53.316 53.050 -0.130 0.000 0.892 153 N CB 0.132 38.460 38.487 -0.265 0.000 0.969 153 N HN 0.227 nan 8.380 nan 0.000 0.454 154 Y N 0.055 120.400 120.300 0.074 0.000 2.376 154 Y HA 0.435 4.985 4.550 0.000 0.000 0.325 154 Y C 1.004 176.970 175.900 0.111 0.000 1.199 154 Y CA -0.652 57.520 58.100 0.120 0.000 1.206 154 Y CB 1.386 39.959 38.460 0.188 0.000 1.229 154 Y HN -0.143 nan 8.280 nan 0.000 0.480 155 S N 1.633 117.480 115.700 0.246 0.000 2.688 155 S HA 0.722 5.192 4.470 0.000 0.000 0.275 155 S C -1.772 172.884 174.600 0.093 0.000 1.175 155 S CA -0.911 57.388 58.200 0.166 0.000 0.818 155 S CB 1.794 65.124 63.200 0.217 0.000 1.157 155 S HN 0.383 nan 8.310 nan 0.000 0.482 156 I N 1.280 121.889 120.570 0.065 0.000 2.545 156 I HA 0.630 4.800 4.170 0.000 0.000 0.292 156 I C -0.941 175.105 176.117 -0.118 0.000 1.040 156 I CA -0.826 60.448 61.300 -0.043 0.000 1.068 156 I CB 1.826 39.809 38.000 -0.027 0.000 1.251 156 I HN 0.669 nan 8.210 nan 0.000 0.424 157 V N 5.636 125.367 119.914 -0.305 0.000 2.604 157 V HA 0.888 5.009 4.120 0.000 0.000 0.305 157 V C -0.458 175.512 176.094 -0.206 0.000 1.043 157 V CA -0.293 61.766 62.300 -0.402 0.000 0.888 157 V CB 1.853 33.077 31.823 -0.998 0.000 0.995 157 V HN 0.891 nan 8.190 nan 0.000 0.429 158 A N 6.491 129.258 122.820 -0.088 0.000 2.355 158 A HA 0.998 5.318 4.320 0.000 0.000 0.317 158 A C -1.054 176.590 177.584 0.101 0.000 1.094 158 A CA -0.524 51.475 52.037 -0.063 0.000 0.764 158 A CB 1.247 20.211 19.000 -0.060 0.000 1.230 158 A HN 1.448 nan 8.150 nan 0.000 0.448 159 F N -0.083 119.809 119.950 -0.096 0.000 2.645 159 F HA 0.784 5.311 4.527 0.000 0.000 0.310 159 F C -1.269 174.527 175.800 -0.005 0.000 1.102 159 F CA -1.278 56.719 58.000 -0.005 0.000 0.952 159 F CB 1.435 40.519 39.000 0.141 0.000 1.326 159 F HN 0.306 nan 8.300 nan 0.000 0.456 160 V N 2.636 122.614 119.914 0.106 0.000 2.448 160 V HA 0.510 4.630 4.120 0.000 0.000 0.295 160 V C -1.163 175.054 176.094 0.205 0.000 1.025 160 V CA -0.744 61.511 62.300 -0.074 0.000 0.859 160 V CB 1.274 32.882 31.823 -0.360 0.000 0.988 160 V HN 0.834 nan 8.190 nan 0.000 0.431 161 Y N 1.048 121.406 120.300 0.097 0.000 2.512 161 Y HA 0.630 5.180 4.550 0.000 0.000 0.348 161 Y C -0.395 175.570 175.900 0.108 0.000 0.990 161 Y CA -1.558 56.605 58.100 0.104 0.000 1.033 161 Y CB 1.225 39.822 38.460 0.228 0.000 1.259 161 Y HN 0.598 nan 8.280 nan 0.000 0.461 162 D N 2.226 122.708 120.400 0.136 0.000 2.417 162 D HA 0.029 4.669 4.640 0.000 0.000 0.250 162 D C 0.922 177.353 176.300 0.218 0.000 1.166 162 D CA 0.304 54.409 54.000 0.175 0.000 0.881 162 D CB 1.885 42.706 40.800 0.034 0.000 1.164 162 D HN 0.638 nan 8.370 nan 0.000 0.467 163 V N 4.308 124.294 119.914 0.119 0.000 2.490 163 V HA -0.229 3.891 4.120 0.000 0.000 0.250 163 V C 2.273 178.420 176.094 0.088 0.000 1.061 163 V CA 1.428 63.818 62.300 0.150 0.000 1.064 163 V CB -0.238 31.610 31.823 0.042 0.000 0.670 163 V HN 0.584 nan 8.190 nan 0.000 0.461 164 Q N -0.125 119.636 119.800 -0.066 0.000 2.200 164 Q HA -0.038 4.303 4.340 0.000 0.000 0.197 164 Q C 2.449 178.062 176.000 -0.645 0.000 0.953 164 Q CA 1.905 57.560 55.803 -0.247 0.000 0.851 164 Q CB -0.540 28.115 28.738 -0.137 0.000 0.938 164 Q HN 0.786 nan 8.270 nan 0.000 0.488 165 T N -3.038 111.224 114.554 -0.487 0.000 3.044 165 T HA 0.063 4.413 4.350 0.000 0.000 0.250 165 T C 0.392 174.763 174.700 -0.547 0.000 1.081 165 T CA 0.113 61.891 62.100 -0.538 0.000 1.040 165 T CB -0.034 68.702 68.868 -0.220 0.000 0.962 165 T HN 0.134 nan 8.240 nan 0.000 0.506 166 F N 0.231 120.202 119.950 0.036 0.000 2.871 166 F HA -0.163 4.365 4.527 0.001 0.000 0.326 166 F C 0.319 176.094 175.800 -0.042 0.000 0.675 166 F CA 0.123 58.143 58.000 0.034 0.000 1.188 166 F CB -2.603 36.376 39.000 -0.035 0.000 1.567 166 F HN 0.484 nan 8.300 nan 0.000 0.325 167 E N 1.710 121.879 120.200 -0.051 0.000 2.465 167 E HA 0.288 4.638 4.350 0.000 0.000 0.260 167 E C -0.176 176.240 176.600 -0.306 0.000 0.980 167 E CA -0.071 56.194 56.400 -0.226 0.000 0.927 167 E CB 0.741 30.204 29.700 -0.393 0.000 0.934 167 E HN 0.155 nan 8.360 nan 0.000 0.459 168 V N 7.120 126.945 119.914 -0.148 0.000 2.405 168 V HA -0.029 4.091 4.120 0.000 0.000 0.264 168 V C 0.125 176.182 176.094 -0.062 0.000 1.048 168 V CA -0.033 62.261 62.300 -0.010 0.000 0.966 168 V CB 0.058 31.891 31.823 0.017 0.000 1.015 168 V HN 0.734 nan 8.190 nan 0.000 0.477 169 Y N 1.873 122.236 120.300 0.106 0.000 2.314 169 Y HA 0.173 4.723 4.550 -0.000 0.000 0.294 169 Y C 1.051 176.954 175.900 0.006 0.000 1.119 169 Y CA 0.480 58.597 58.100 0.029 0.000 1.179 169 Y CB 0.316 38.764 38.460 -0.020 0.000 1.025 169 Y HN 0.650 nan 8.280 nan 0.000 0.541 170 D N -2.136 118.366 120.400 0.170 0.000 2.623 170 D HA 0.519 5.159 4.640 0.000 0.000 0.241 170 D C -1.752 174.625 176.300 0.129 0.000 1.241 170 D CA -0.340 53.711 54.000 0.085 0.000 0.788 170 D CB 2.030 42.822 40.800 -0.013 0.000 1.413 170 D HN -0.297 nan 8.370 nan 0.000 0.429 171 V N 1.042 121.017 119.914 0.101 0.000 2.841 171 V HA 0.714 4.835 4.120 0.000 0.000 0.310 171 V C -0.906 175.230 176.094 0.069 0.000 1.090 171 V CA -0.875 61.520 62.300 0.157 0.000 0.930 171 V CB 1.960 33.910 31.823 0.213 0.000 1.014 171 V HN 0.442 nan 8.190 nan 0.000 0.425 172 V N 3.471 123.419 119.914 0.056 0.000 2.638 172 V HA 0.591 4.711 4.120 0.000 0.000 0.306 172 V C -1.168 174.969 176.094 0.071 0.000 1.052 172 V CA -0.259 62.067 62.300 0.043 0.000 0.885 172 V CB 1.889 33.710 31.823 -0.004 0.000 0.999 172 V HN 1.035 nan 8.190 nan 0.000 0.424 173 H N 5.179 124.233 119.070 -0.028 0.000 2.539 173 H HA 0.755 5.311 4.556 0.000 0.000 0.332 173 H C -0.857 174.445 175.328 -0.043 0.000 1.031 173 H CA -0.558 55.445 56.048 -0.075 0.000 1.206 173 H CB 1.805 31.518 29.762 -0.082 0.000 1.446 173 H HN 0.719 nan 8.280 nan 0.000 0.496 174 V N 1.888 121.913 119.914 0.185 0.000 2.914 174 V HA 0.504 4.624 4.120 0.000 0.000 0.314 174 V C -0.347 175.767 176.094 0.032 0.000 1.084 174 V CA -1.210 61.125 62.300 0.058 0.000 0.963 174 V CB 1.970 33.829 31.823 0.060 0.000 1.025 174 V HN 0.695 nan 8.190 nan 0.000 0.432 175 K N 2.453 122.852 120.400 -0.002 0.000 2.180 175 K HA 0.542 4.863 4.320 0.000 0.000 0.251 175 K C -0.644 175.971 176.600 0.026 0.000 1.014 175 K CA -0.314 55.985 56.287 0.020 0.000 0.913 175 K CB 0.908 33.423 32.500 0.025 0.000 1.008 175 K HN 0.650 nan 8.250 nan 0.000 0.490 176 I N 2.893 123.483 120.570 0.032 0.000 2.306 176 I HA 0.078 4.248 4.170 0.000 0.000 0.288 176 I C -0.327 175.816 176.117 0.043 0.000 1.036 176 I CA -0.817 60.441 61.300 -0.070 0.000 1.221 176 I CB 0.703 38.512 38.000 -0.319 0.000 1.385 176 I HN 0.435 nan 8.210 nan 0.000 0.472 177 N N 8.310 127.035 118.700 0.042 0.000 2.492 177 N HA 0.212 4.953 4.740 0.000 0.000 0.260 177 N C -2.357 173.279 175.510 0.211 0.000 1.215 177 N CA -1.369 51.746 53.050 0.108 0.000 0.923 177 N CB 0.131 38.660 38.487 0.069 0.000 1.092 177 N HN 0.245 nan 8.380 nan 0.000 0.448 178 P HA 0.017 nan 4.420 nan 0.000 0.271 178 P C -0.240 177.164 177.300 0.174 0.000 1.233 178 P CA -0.110 63.123 63.100 0.220 0.000 0.789 178 P CB 0.463 32.237 31.700 0.124 0.000 0.951 179 Q N 0.190 120.086 119.800 0.159 0.000 2.386 179 Q HA 0.267 4.607 4.340 0.000 0.000 0.282 179 Q C 0.404 176.449 176.000 0.075 0.000 1.050 179 Q CA 0.466 56.335 55.803 0.111 0.000 0.918 179 Q CB 0.066 28.855 28.738 0.086 0.000 1.266 179 Q HN 0.556 nan 8.270 nan 0.000 0.423 180 S N 0.000 115.736 115.700 0.060 0.000 2.498 180 S HA 0.000 4.470 4.470 0.000 0.000 0.327 180 S CA 0.000 58.227 58.200 0.044 0.000 1.107 180 S CB 0.000 63.226 63.200 0.043 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517