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 2jdi_1_H DATA FIRST_RESID 17 DATA SEQUENCE SFTFASPTQV FFNXXXXXQV DVPTXXXXXX XXXXXXXXXX XLRPGLVVVX DATA SEQUENCE XXXXXXXXXF VSSGSXXXXX XXXXQLLAEE AVTLDMLDLG AAKANLEKAQ DATA SEQUENCE SELLGAADEA TRAEIQIRIE ANEALVKAL 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.734 174.600 0.223 0.000 1.055 17 S CA 0.000 58.283 58.200 0.139 0.000 1.107 17 S CB 0.000 63.271 63.200 0.118 0.000 0.593 18 F N 1.853 121.833 119.950 0.051 0.000 2.612 18 F HA 0.554 5.081 4.527 0.000 0.000 0.332 18 F C -0.271 175.623 175.800 0.156 0.000 1.167 18 F CA -0.064 57.976 58.000 0.066 0.000 0.970 18 F CB 1.923 40.925 39.000 0.004 0.000 1.234 18 F HN 0.737 nan 8.300 nan 0.000 0.453 19 T N 6.863 121.247 114.554 -0.283 0.000 2.752 19 T HA 0.212 4.562 4.350 0.000 0.000 0.295 19 T C -0.969 173.597 174.700 -0.224 0.000 0.923 19 T CA 0.353 62.368 62.100 -0.141 0.000 1.112 19 T CB -0.179 68.620 68.868 -0.115 0.000 0.884 19 T HN 0.396 nan 8.240 nan 0.000 0.525 20 F N 3.671 123.600 119.950 -0.034 0.000 2.445 20 F HA 0.632 5.159 4.527 0.000 0.000 0.348 20 F C -0.361 175.580 175.800 0.234 0.000 1.125 20 F CA -0.751 57.296 58.000 0.078 0.000 0.983 20 F CB 0.529 39.687 39.000 0.264 0.000 1.198 20 F HN 0.646 nan 8.300 nan 0.000 0.436 21 A N 3.742 126.387 122.820 -0.291 0.000 2.520 21 A HA 0.665 4.985 4.320 0.000 0.000 0.298 21 A C -0.886 176.575 177.584 -0.204 0.000 1.051 21 A CA -0.348 51.618 52.037 -0.118 0.000 0.690 21 A CB 1.162 20.129 19.000 -0.055 0.000 1.281 21 A HN 0.819 nan 8.150 nan 0.000 0.402 22 S N 1.552 117.221 115.700 -0.052 0.000 2.707 22 S HA 0.631 5.101 4.470 0.000 0.000 0.276 22 S C -1.921 172.659 174.600 -0.033 0.000 1.179 22 S CA -1.018 57.159 58.200 -0.037 0.000 0.992 22 S CB 0.474 63.709 63.200 0.058 0.000 1.030 22 S HN 0.366 nan 8.310 nan 0.000 0.554 23 P HA -0.009 nan 4.420 nan 0.000 0.219 23 P C 0.989 178.274 177.300 -0.026 0.000 1.146 23 P CA 1.284 64.369 63.100 -0.025 0.000 0.808 23 P CB -0.142 31.549 31.700 -0.015 0.000 0.779 24 T N -2.726 111.817 114.554 -0.019 0.000 3.042 24 T HA 0.068 4.418 4.350 0.000 0.000 0.245 24 T C 0.766 175.426 174.700 -0.066 0.000 1.029 24 T CA 0.280 62.362 62.100 -0.030 0.000 1.120 24 T CB 0.149 69.010 68.868 -0.012 0.000 0.917 24 T HN 0.079 nan 8.240 nan 0.000 0.467 25 Q N 0.981 120.733 119.800 -0.080 0.000 2.342 25 Q HA 0.621 4.961 4.340 0.000 0.000 0.267 25 Q C -1.772 174.071 176.000 -0.262 0.000 1.038 25 Q CA -0.560 55.106 55.803 -0.230 0.000 0.832 25 Q CB 2.577 31.106 28.738 -0.348 0.000 1.323 25 Q HN 0.153 nan 8.270 nan 0.000 0.448 26 V N 4.663 124.371 119.914 -0.345 0.000 2.448 26 V HA 0.383 4.503 4.120 0.000 0.000 0.295 26 V C -0.904 175.003 176.094 -0.312 0.000 1.025 26 V CA -0.071 62.111 62.300 -0.198 0.000 0.859 26 V CB 1.057 32.825 31.823 -0.091 0.000 0.988 26 V HN 0.956 nan 8.190 nan 0.000 0.431 27 F N 5.338 125.362 119.950 0.124 0.000 2.419 27 F HA 0.505 5.032 4.527 0.000 0.000 0.283 27 F C 0.319 176.065 175.800 -0.089 0.000 1.044 27 F CA 0.104 58.174 58.000 0.118 0.000 1.376 27 F CB 0.306 39.560 39.000 0.423 0.000 1.131 27 F HN 0.383 nan 8.300 nan 0.000 0.585 28 F N -0.031 120.129 119.950 0.350 0.000 2.556 28 F HA 0.408 4.936 4.527 0.000 0.000 0.314 28 F C -0.145 175.736 175.800 0.134 0.000 1.106 28 F CA -0.952 57.177 58.000 0.215 0.000 0.911 28 F CB 1.427 40.568 39.000 0.234 0.000 1.190 28 F HN -0.277 nan 8.300 nan 0.000 0.448 36 V N 2.168 121.884 119.914 -0.330 0.000 2.876 36 V HA 0.572 4.692 4.120 0.000 0.000 0.312 36 V C -0.886 175.028 176.094 -0.301 0.000 1.085 36 V CA -0.835 61.235 62.300 -0.384 0.000 0.945 36 V CB 2.171 33.623 31.823 -0.618 0.000 1.017 36 V HN 0.723 nan 8.190 nan 0.000 0.428 37 D N 1.596 121.850 120.400 -0.243 0.000 2.185 37 D HA 0.633 5.273 4.640 0.000 0.000 0.247 37 D C -1.064 175.159 176.300 -0.128 0.000 1.027 37 D CA -0.215 53.685 54.000 -0.167 0.000 0.861 37 D CB 2.772 43.491 40.800 -0.135 0.000 1.202 37 D HN 0.256 nan 8.370 nan 0.000 0.453 38 V N 3.284 123.143 119.914 -0.092 0.000 2.482 38 V HA 0.295 4.415 4.120 0.000 0.000 0.295 38 V C -2.334 173.730 176.094 -0.050 0.000 1.026 38 V CA -1.252 61.020 62.300 -0.048 0.000 0.856 38 V CB 1.921 33.729 31.823 -0.024 0.000 1.001 38 V HN 0.422 nan 8.190 nan 0.000 0.424 39 P HA 0.455 nan 4.420 nan 0.000 0.295 39 P C -0.457 176.812 177.300 -0.051 0.000 1.354 39 P CA -0.096 62.963 63.100 -0.067 0.000 0.814 39 P CB 1.552 33.184 31.700 -0.114 0.000 0.935 59 R N 1.413 121.886 120.500 -0.046 0.000 2.670 59 R HA 0.543 4.883 4.340 0.000 0.000 0.289 59 R C -2.611 173.629 176.300 -0.101 0.000 0.965 59 R CA -1.858 54.213 56.100 -0.048 0.000 0.899 59 R CB 2.348 32.625 30.300 -0.038 0.000 1.173 59 R HN 0.196 nan 8.270 nan 0.000 0.456 60 P HA 0.068 nan 4.420 nan 0.000 0.257 60 P C -0.666 176.483 177.300 -0.252 0.000 1.189 60 P CA 0.436 63.457 63.100 -0.132 0.000 0.780 60 P CB 0.649 32.411 31.700 0.104 0.000 0.772 61 G N 2.529 110.899 108.800 -0.718 0.000 2.495 61 G HA2 0.383 4.343 3.960 0.000 0.000 0.294 61 G HA3 0.383 4.343 3.960 0.000 0.000 0.294 61 G C -1.500 173.023 174.900 -0.630 0.000 1.397 61 G CA -0.890 43.914 45.100 -0.492 0.000 0.790 61 G HN 0.368 nan 8.290 nan 0.000 0.486 62 L N -0.035 121.077 121.223 -0.185 0.000 2.426 62 L HA 0.516 4.856 4.340 0.000 0.000 0.271 62 L C -0.215 176.590 176.870 -0.107 0.000 1.169 62 L CA -0.435 54.373 54.840 -0.053 0.000 0.836 62 L CB 1.352 43.431 42.059 0.032 0.000 1.112 62 L HN 0.212 nan 8.230 nan 0.000 0.465 63 V N 4.294 124.154 119.914 -0.090 0.000 2.462 63 V HA 0.284 4.404 4.120 0.000 0.000 0.288 63 V C -0.377 175.603 176.094 -0.190 0.000 1.020 63 V CA -0.552 61.653 62.300 -0.160 0.000 0.857 63 V CB 1.847 33.551 31.823 -0.198 0.000 1.013 63 V HN 0.377 nan 8.190 nan 0.000 0.431 64 V N 5.896 125.707 119.914 -0.171 0.000 2.384 64 V HA 0.478 4.598 4.120 0.000 0.000 0.287 64 V C 0.373 176.345 176.094 -0.205 0.000 1.020 64 V CA -0.482 61.727 62.300 -0.151 0.000 0.850 64 V CB 1.846 33.615 31.823 -0.090 0.000 0.987 64 V HN 0.601 nan 8.190 nan 0.000 0.436 77 V N 5.464 125.152 119.914 -0.376 0.000 2.495 77 V HA 0.306 4.426 4.120 0.000 0.000 0.298 77 V C 0.558 176.478 176.094 -0.290 0.000 1.031 77 V CA 0.362 62.569 62.300 -0.154 0.000 0.871 77 V CB 1.729 33.526 31.823 -0.042 0.000 0.988 77 V HN 0.902 nan 8.190 nan 0.000 0.432 78 S N 3.369 119.072 115.700 0.005 0.000 2.377 78 S HA 0.071 4.541 4.470 0.000 0.000 0.223 78 S C 0.680 175.280 174.600 0.001 0.000 1.030 78 S CA 0.712 58.958 58.200 0.078 0.000 0.970 78 S CB 0.042 63.328 63.200 0.144 0.000 0.830 78 S HN 1.283 nan 8.310 nan 0.000 0.473 79 S N -1.986 113.707 115.700 -0.011 0.000 2.663 79 S HA 0.685 5.155 4.470 0.000 0.000 0.264 79 S C -0.061 174.532 174.600 -0.012 0.000 1.112 79 S CA -0.480 57.713 58.200 -0.012 0.000 0.823 79 S CB 0.669 63.872 63.200 0.006 0.000 1.111 79 S HN 1.793 nan 8.310 nan 0.000 0.476 80 G N 0.601 109.396 108.800 -0.008 0.000 2.250 80 G HA2 0.451 4.411 3.960 0.000 0.000 0.252 80 G HA3 0.451 4.411 3.960 0.000 0.000 0.252 80 G C -0.371 174.528 174.900 -0.002 0.000 1.325 80 G CA 0.451 45.546 45.100 -0.008 0.000 1.091 80 G HN 2.207 nan 8.290 nan 0.000 0.476 92 L N 3.207 124.369 121.223 -0.102 0.000 2.265 92 L HA 0.466 4.806 4.340 0.000 0.000 0.289 92 L C -1.007 175.834 176.870 -0.048 0.000 1.033 92 L CA -0.384 54.519 54.840 0.106 0.000 0.814 92 L CB 0.910 43.198 42.059 0.382 0.000 1.203 92 L HN 0.696 nan 8.230 nan 0.000 0.423 93 L N 5.613 126.812 121.223 -0.040 0.000 2.331 93 L HA 0.712 5.052 4.340 0.000 0.000 0.278 93 L C 0.212 177.041 176.870 -0.068 0.000 1.106 93 L CA -0.188 54.609 54.840 -0.073 0.000 0.824 93 L CB 0.863 42.895 42.059 -0.045 0.000 1.142 93 L HN 0.787 nan 8.230 nan 0.000 0.443 94 A N 2.446 125.204 122.820 -0.102 0.000 2.539 94 A HA 0.404 4.724 4.320 0.000 0.000 0.296 94 A C 0.302 177.856 177.584 -0.049 0.000 1.073 94 A CA -0.558 51.433 52.037 -0.077 0.000 0.700 94 A CB 1.798 20.725 19.000 -0.121 0.000 1.296 94 A HN 0.818 nan 8.150 nan 0.000 0.405 95 E N 0.312 120.502 120.200 -0.015 0.000 2.060 95 E HA -0.001 4.349 4.350 0.000 0.000 0.189 95 E C -0.320 176.295 176.600 0.026 0.000 0.974 95 E CA 0.759 57.161 56.400 0.004 0.000 0.808 95 E CB 0.158 29.866 29.700 0.014 0.000 0.768 95 E HN 0.573 nan 8.360 nan 0.000 0.453 96 E N 0.226 120.455 120.200 0.049 0.000 2.235 96 E HA 0.419 4.770 4.350 0.000 0.000 0.252 96 E C -1.562 175.109 176.600 0.118 0.000 0.886 96 E CA -0.357 56.098 56.400 0.092 0.000 0.767 96 E CB 1.659 31.428 29.700 0.115 0.000 1.205 96 E HN 0.203 nan 8.360 nan 0.000 0.421 97 A N 2.917 125.804 122.820 0.111 0.000 2.291 97 A HA 0.711 5.031 4.320 0.000 0.000 0.311 97 A C -0.144 177.547 177.584 0.178 0.000 1.224 97 A CA -0.603 51.498 52.037 0.106 0.000 0.821 97 A CB 0.623 19.530 19.000 -0.154 0.000 1.172 97 A HN 0.327 nan 8.150 nan 0.000 0.494 98 V N -0.372 119.627 119.914 0.141 0.000 3.182 98 V HA 0.857 4.977 4.120 0.000 0.000 0.308 98 V C 0.125 176.236 176.094 0.029 0.000 1.240 98 V CA -0.428 61.959 62.300 0.145 0.000 1.063 98 V CB 1.097 33.045 31.823 0.208 0.000 1.076 98 V HN 1.088 nan 8.190 nan 0.000 0.446 99 T N -0.435 114.177 114.554 0.096 0.000 2.918 99 T HA 0.598 4.948 4.350 0.000 0.000 0.302 99 T C 0.830 175.568 174.700 0.064 0.000 1.045 99 T CA 0.555 62.703 62.100 0.081 0.000 1.114 99 T CB 0.944 69.888 68.868 0.127 0.000 0.965 99 T HN 1.505 nan 8.240 nan 0.000 0.540 100 L N -0.648 120.596 121.223 0.034 0.000 2.888 100 L HA -0.248 4.092 4.340 0.000 0.000 0.410 100 L C 1.097 177.986 176.870 0.030 0.000 0.695 100 L CA 1.878 56.740 54.840 0.036 0.000 3.192 100 L CB -1.353 40.731 42.059 0.042 0.000 0.613 100 L HN 0.701 nan 8.230 nan 0.000 0.765 101 D N -1.054 119.373 120.400 0.044 0.000 2.531 101 D HA 0.192 4.832 4.640 0.000 0.000 0.263 101 D C 1.596 177.915 176.300 0.032 0.000 1.057 101 D CA 0.656 54.680 54.000 0.039 0.000 0.909 101 D CB 0.245 41.078 40.800 0.055 0.000 1.236 101 D HN 0.330 nan 8.370 nan 0.000 0.494 102 M N 0.936 120.562 119.600 0.044 0.000 2.549 102 M HA 0.244 4.724 4.480 0.000 0.000 0.273 102 M C -0.259 176.047 176.300 0.010 0.000 1.213 102 M CA 0.071 55.393 55.300 0.036 0.000 0.976 102 M CB 0.775 33.413 32.600 0.064 0.000 1.457 102 M HN -0.198 nan 8.290 nan 0.000 0.485 103 L N 0.759 121.971 121.223 -0.017 0.000 2.295 103 L HA 0.368 4.708 4.340 0.000 0.000 0.285 103 L C -0.668 176.169 176.870 -0.054 0.000 1.035 103 L CA -0.411 54.393 54.840 -0.061 0.000 0.806 103 L CB 1.379 43.358 42.059 -0.133 0.000 1.214 103 L HN 0.026 nan 8.230 nan 0.000 0.426 104 D N 3.925 124.293 120.400 -0.052 0.000 2.602 104 D HA 0.524 5.164 4.640 0.000 0.000 0.245 104 D C -0.174 176.099 176.300 -0.046 0.000 1.325 104 D CA -0.325 53.650 54.000 -0.041 0.000 0.952 104 D CB 1.651 42.437 40.800 -0.023 0.000 1.317 104 D HN 0.327 nan 8.370 nan 0.000 0.577 105 L N 3.399 124.592 121.223 -0.050 0.000 1.764 105 L HA 0.079 4.419 4.340 0.000 0.000 0.492 105 L C 1.642 178.491 176.870 -0.034 0.000 0.788 105 L CA 1.717 56.528 54.840 -0.049 0.000 2.989 105 L CB -1.165 40.870 42.059 -0.041 0.000 0.918 105 L HN 0.539 nan 8.230 nan 0.000 0.712 106 G N -0.564 108.221 108.800 -0.025 0.000 2.623 106 G HA2 0.305 4.265 3.960 0.000 0.000 0.214 106 G HA3 0.305 4.265 3.960 0.000 0.000 0.214 106 G C 1.200 176.089 174.900 -0.017 0.000 1.138 106 G CA 0.990 46.080 45.100 -0.018 0.000 0.794 106 G HN 0.703 nan 8.290 nan 0.000 0.535 107 A N 0.769 123.577 122.820 -0.021 0.000 2.030 107 A HA 0.568 4.888 4.320 0.000 0.000 0.215 107 A C 2.608 180.177 177.584 -0.024 0.000 1.164 107 A CA 1.449 53.474 52.037 -0.020 0.000 0.697 107 A CB -0.299 18.690 19.000 -0.019 0.000 0.827 107 A HN 0.491 nan 8.150 nan 0.000 0.457 108 A N -0.253 122.546 122.820 -0.036 0.000 1.969 108 A HA -0.076 4.244 4.320 0.000 0.000 0.218 108 A C 2.123 179.691 177.584 -0.027 0.000 1.169 108 A CA 1.636 53.648 52.037 -0.042 0.000 0.635 108 A CB -0.277 18.681 19.000 -0.071 0.000 0.810 108 A HN 0.265 nan 8.150 nan 0.000 0.445 109 K N -0.091 120.296 120.400 -0.022 0.000 2.062 109 K HA 0.038 4.358 4.320 0.000 0.000 0.205 109 K C 2.202 178.797 176.600 -0.009 0.000 1.051 109 K CA 1.226 57.505 56.287 -0.013 0.000 0.941 109 K CB -0.440 32.053 32.500 -0.012 0.000 0.719 109 K HN 0.384 nan 8.250 nan 0.000 0.440 110 A N 1.640 124.454 122.820 -0.010 0.000 1.898 110 A HA -0.158 4.162 4.320 0.000 0.000 0.216 110 A C 1.776 179.356 177.584 -0.005 0.000 1.181 110 A CA 1.565 53.598 52.037 -0.007 0.000 0.620 110 A CB -0.462 18.534 19.000 -0.007 0.000 0.819 110 A HN 0.318 nan 8.150 nan 0.000 0.442 111 N N -0.057 118.638 118.700 -0.008 0.000 2.309 111 N HA -0.061 4.679 4.740 0.000 0.000 0.182 111 N C 1.569 177.079 175.510 -0.001 0.000 1.018 111 N CA 0.796 53.843 53.050 -0.005 0.000 0.876 111 N CB -0.421 38.061 38.487 -0.008 0.000 0.972 111 N HN 0.526 nan 8.380 nan 0.000 0.434 112 L N 1.073 122.294 121.223 -0.002 0.000 2.005 112 L HA -0.087 4.253 4.340 0.000 0.000 0.207 112 L C 1.835 178.707 176.870 0.003 0.000 1.072 112 L CA 1.418 56.259 54.840 0.002 0.000 0.744 112 L CB -0.166 41.894 42.059 0.002 0.000 0.895 112 L HN 0.185 nan 8.230 nan 0.000 0.433 113 E N -0.288 119.913 120.200 0.001 0.000 2.153 113 E HA -0.300 4.050 4.350 0.000 0.000 0.194 113 E C 2.023 178.624 176.600 0.002 0.000 0.988 113 E CA 1.172 57.573 56.400 0.002 0.000 0.811 113 E CB 0.092 29.792 29.700 0.000 0.000 0.746 113 E HN 0.376 nan 8.360 nan 0.000 0.466 114 K N 0.599 121.000 120.400 0.002 0.000 2.062 114 K HA -0.051 4.269 4.320 0.000 0.000 0.205 114 K C 2.061 178.664 176.600 0.004 0.000 1.051 114 K CA 0.976 57.265 56.287 0.002 0.000 0.941 114 K CB -0.018 32.483 32.500 0.002 0.000 0.719 114 K HN 0.042 nan 8.250 nan 0.000 0.440 115 A N 0.749 123.572 122.820 0.005 0.000 1.969 115 A HA -0.175 4.145 4.320 0.000 0.000 0.218 115 A C 1.897 179.485 177.584 0.007 0.000 1.169 115 A CA 1.320 53.361 52.037 0.007 0.000 0.635 115 A CB -0.382 18.624 19.000 0.010 0.000 0.810 115 A HN 0.427 nan 8.150 nan 0.000 0.445 116 Q N -0.605 119.199 119.800 0.007 0.000 2.297 116 Q HA -0.024 4.316 4.340 0.000 0.000 0.204 116 Q C 2.053 178.056 176.000 0.005 0.000 0.962 116 Q CA 1.267 57.074 55.803 0.006 0.000 0.879 116 Q CB 0.013 28.755 28.738 0.006 0.000 0.947 116 Q HN 0.616 nan 8.270 nan 0.000 0.462 117 S N 0.461 116.163 115.700 0.004 0.000 2.470 117 S HA -0.067 4.403 4.470 0.000 0.000 0.225 117 S C 1.399 176.001 174.600 0.004 0.000 1.006 117 S CA 0.555 58.758 58.200 0.004 0.000 0.934 117 S CB 0.100 63.302 63.200 0.003 0.000 0.778 117 S HN 0.266 nan 8.310 nan 0.000 0.517 118 E N 0.981 121.184 120.200 0.005 0.000 2.274 118 E HA 0.022 4.372 4.350 0.000 0.000 0.194 118 E C 1.748 178.351 176.600 0.005 0.000 0.996 118 E CA 0.235 56.638 56.400 0.005 0.000 0.840 118 E CB -0.098 29.606 29.700 0.006 0.000 0.772 118 E HN 0.249 nan 8.360 nan 0.000 0.491 119 L N 0.008 121.234 121.223 0.006 0.000 2.109 119 L HA 0.034 4.375 4.340 0.000 0.000 0.207 119 L C 0.711 177.584 176.870 0.005 0.000 1.086 119 L CA 1.174 56.018 54.840 0.006 0.000 0.760 119 L CB -0.011 42.052 42.059 0.006 0.000 0.910 119 L HN 0.078 nan 8.230 nan 0.000 0.437 120 L N 0.678 121.904 121.223 0.004 0.000 2.511 120 L HA 0.126 4.466 4.340 0.000 0.000 0.239 120 L C 1.377 178.249 176.870 0.004 0.000 1.400 120 L CA -0.169 54.674 54.840 0.004 0.000 1.226 120 L CB -1.260 40.801 42.059 0.003 0.000 1.475 120 L HN 0.300 nan 8.230 nan 0.000 0.428 121 G N 1.061 109.863 108.800 0.004 0.000 3.078 121 G HA2 0.440 4.401 3.960 0.000 0.000 0.163 121 G HA3 0.440 4.401 3.960 0.000 0.000 0.163 121 G C 0.250 175.152 174.900 0.003 0.000 1.894 121 G CA 0.307 45.409 45.100 0.003 0.000 0.951 121 G HN 0.667 nan 8.290 nan 0.000 0.446 122 A N -3.149 119.673 122.820 0.003 0.000 2.406 122 A HA 0.478 4.798 4.320 0.000 0.000 0.675 122 A C 0.599 178.186 177.584 0.004 0.000 0.167 122 A CA 1.168 53.207 52.037 0.003 0.000 0.098 122 A CB -1.181 17.821 19.000 0.003 0.000 3.910 122 A HN 2.687 nan 8.150 nan 0.000 0.539 123 A N 1.674 124.497 122.820 0.004 0.000 3.557 123 A HA 0.387 4.707 4.320 0.000 0.000 0.077 123 A C -0.053 177.533 177.584 0.003 0.000 1.301 123 A CA 0.912 52.951 52.037 0.003 0.000 1.202 123 A CB -1.156 17.846 19.000 0.003 0.000 0.861 123 A HN 2.505 nan 8.150 nan 0.000 0.409 124 D N 2.516 122.918 120.400 0.003 0.000 2.383 124 D HA 0.319 4.959 4.640 0.000 0.000 0.252 124 D C -0.197 176.105 176.300 0.004 0.000 1.166 124 D CA 0.135 54.137 54.000 0.003 0.000 0.879 124 D CB 0.500 41.302 40.800 0.003 0.000 1.164 124 D HN 0.571 nan 8.370 nan 0.000 0.462 125 E N 0.815 121.017 120.200 0.004 0.000 2.481 125 E HA 0.230 4.580 4.350 0.000 0.000 0.263 125 E C 0.330 176.933 176.600 0.005 0.000 0.992 125 E CA 0.350 56.753 56.400 0.004 0.000 0.938 125 E CB 0.272 29.974 29.700 0.004 0.000 0.933 125 E HN 0.702 nan 8.360 nan 0.000 0.453 126 A N 2.662 125.486 122.820 0.005 0.000 2.734 126 A HA -0.181 4.139 4.320 0.000 0.000 0.294 126 A C 0.637 178.225 177.584 0.006 0.000 1.455 126 A CA 1.040 53.081 52.037 0.006 0.000 0.730 126 A CB -2.104 16.899 19.000 0.005 0.000 1.077 126 A HN 0.708 nan 8.150 nan 0.000 0.448 127 T N -2.020 112.538 114.554 0.006 0.000 3.367 127 T HA 0.261 4.611 4.350 0.000 0.000 0.273 127 T C 1.173 175.877 174.700 0.007 0.000 0.879 127 T CA 0.480 62.584 62.100 0.006 0.000 0.952 127 T CB 0.030 68.901 68.868 0.005 0.000 1.236 127 T HN 1.079 nan 8.240 nan 0.000 0.532 128 R N 0.643 121.147 120.500 0.007 0.000 3.273 128 R HA -0.232 4.108 4.340 0.000 0.000 0.128 128 R C 1.917 178.221 176.300 0.008 0.000 0.805 128 R CA 2.046 58.151 56.100 0.007 0.000 1.339 128 R CB -2.236 28.067 30.300 0.006 0.000 0.739 128 R HN 0.476 nan 8.270 nan 0.000 0.645 129 A N 1.556 124.380 122.820 0.008 0.000 1.898 129 A HA -0.122 4.198 4.320 0.000 0.000 0.216 129 A C 1.987 179.577 177.584 0.010 0.000 1.181 129 A CA 2.108 54.150 52.037 0.009 0.000 0.620 129 A CB -0.462 18.543 19.000 0.008 0.000 0.819 129 A HN 0.616 nan 8.150 nan 0.000 0.442 130 E N -0.411 119.796 120.200 0.010 0.000 2.153 130 E HA -0.143 4.207 4.350 0.000 0.000 0.194 130 E C 1.785 178.392 176.600 0.013 0.000 0.988 130 E CA 1.125 57.532 56.400 0.012 0.000 0.811 130 E CB -0.258 29.448 29.700 0.010 0.000 0.746 130 E HN 0.717 nan 8.360 nan 0.000 0.466 131 I N 0.907 121.484 120.570 0.012 0.000 2.286 131 I HA -0.228 3.942 4.170 0.000 0.000 0.245 131 I C 2.529 178.654 176.117 0.014 0.000 1.104 131 I CA 0.737 62.044 61.300 0.012 0.000 1.397 131 I CB -0.096 37.910 38.000 0.010 0.000 1.072 131 I HN 0.053 nan 8.210 nan 0.000 0.417 132 Q N 0.589 120.397 119.800 0.013 0.000 2.124 132 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 132 Q C 2.353 178.364 176.000 0.018 0.000 0.977 132 Q CA 1.571 57.383 55.803 0.014 0.000 0.850 132 Q CB -0.209 28.536 28.738 0.012 0.000 0.901 132 Q HN 0.566 nan 8.270 nan 0.000 0.429 133 I N 0.194 120.776 120.570 0.019 0.000 2.163 133 I HA -0.318 3.852 4.170 0.000 0.000 0.243 133 I C 2.659 178.794 176.117 0.030 0.000 1.085 133 I CA 1.346 62.660 61.300 0.023 0.000 1.347 133 I CB -0.311 37.702 38.000 0.021 0.000 1.044 133 I HN 0.122 nan 8.210 nan 0.000 0.408 134 R N 1.129 121.645 120.500 0.026 0.000 2.096 134 R HA -0.138 4.202 4.340 0.000 0.000 0.235 134 R C 2.250 178.567 176.300 0.028 0.000 1.127 134 R CA 1.411 57.528 56.100 0.028 0.000 0.968 134 R CB -0.171 30.141 30.300 0.021 0.000 0.861 134 R HN 0.344 nan 8.270 nan 0.000 0.440 135 I N 0.189 120.774 120.570 0.024 0.000 2.252 135 I HA -0.219 3.951 4.170 0.000 0.000 0.245 135 I C 2.513 178.648 176.117 0.031 0.000 1.102 135 I CA 1.234 62.548 61.300 0.023 0.000 1.385 135 I CB -0.423 37.588 38.000 0.018 0.000 1.064 135 I HN 0.359 nan 8.210 nan 0.000 0.414 136 E N 1.461 121.681 120.200 0.033 0.000 2.077 136 E HA -0.250 4.100 4.350 0.000 0.000 0.193 136 E C 2.274 178.912 176.600 0.063 0.000 0.989 136 E CA 1.491 57.915 56.400 0.041 0.000 0.800 136 E CB 0.034 29.755 29.700 0.034 0.000 0.746 136 E HN 0.469 nan 8.360 nan 0.000 0.452 137 A N 1.478 124.341 122.820 0.070 0.000 1.902 137 A HA -0.193 4.127 4.320 0.000 0.000 0.217 137 A C 1.970 179.617 177.584 0.105 0.000 1.181 137 A CA 1.527 53.630 52.037 0.110 0.000 0.623 137 A CB -0.535 18.523 19.000 0.097 0.000 0.818 137 A HN 0.259 nan 8.150 nan 0.000 0.443 138 N N -0.371 118.363 118.700 0.056 0.000 2.216 138 N HA -0.111 4.629 4.740 0.000 0.000 0.183 138 N C 1.693 177.220 175.510 0.028 0.000 1.017 138 N CA 1.333 54.400 53.050 0.027 0.000 0.861 138 N CB -0.290 38.206 38.487 0.013 0.000 0.986 138 N HN 0.647 nan 8.380 nan 0.000 0.428 139 E N 0.937 121.161 120.200 0.040 0.000 2.038 139 E HA -0.072 4.278 4.350 0.000 0.000 0.195 139 E C 0.705 177.343 176.600 0.063 0.000 1.000 139 E CA 0.859 57.283 56.400 0.040 0.000 0.803 139 E CB -0.057 29.665 29.700 0.037 0.000 0.750 139 E HN 0.236 nan 8.360 nan 0.000 0.448 140 A N 0.622 123.504 122.820 0.104 0.000 3.074 140 A HA 0.239 4.559 4.320 0.000 0.000 0.251 140 A C 0.796 178.540 177.584 0.268 0.000 1.695 140 A CA 0.342 52.489 52.037 0.184 0.000 1.343 140 A CB -0.433 18.678 19.000 0.186 0.000 1.078 140 A HN 0.220 nan 8.150 nan 0.000 0.644 141 L N -0.843 120.429 121.223 0.081 0.000 2.481 141 L HA 0.027 4.367 4.340 0.000 0.000 0.253 141 L C 1.698 178.516 176.870 -0.087 0.000 1.071 141 L CA 0.267 55.028 54.840 -0.132 0.000 1.189 141 L CB 0.159 42.095 42.059 -0.204 0.000 2.356 141 L HN 0.245 nan 8.230 nan 0.000 0.545 142 V N 0.327 120.224 119.914 -0.029 0.000 2.453 142 V HA -0.164 3.956 4.120 0.000 0.000 0.247 142 V C 2.394 178.492 176.094 0.007 0.000 1.048 142 V CA 1.389 63.679 62.300 -0.017 0.000 1.049 142 V CB -0.450 31.369 31.823 -0.007 0.000 0.672 142 V HN 0.271 nan 8.190 nan 0.000 0.457 143 K N 0.337 120.757 120.400 0.033 0.000 2.152 143 K HA -0.128 4.192 4.320 0.000 0.000 0.206 143 K C 2.203 178.840 176.600 0.063 0.000 1.048 143 K CA 1.541 57.857 56.287 0.050 0.000 0.933 143 K CB -0.324 32.217 32.500 0.069 0.000 0.721 143 K HN 0.496 nan 8.250 nan 0.000 0.447 144 A N 0.837 123.708 122.820 0.084 0.000 1.874 144 A HA 0.036 4.356 4.320 0.000 0.000 0.214 144 A C 1.407 179.021 177.584 0.050 0.000 1.189 144 A CA 0.638 52.745 52.037 0.117 0.000 0.615 144 A CB -0.133 18.990 19.000 0.205 0.000 0.830 144 A HN 0.123 nan 8.150 nan 0.000 0.443 145 L N 0.000 121.225 121.223 0.003 0.000 2.949 145 L HA 0.000 4.340 4.340 0.000 0.000 0.249 145 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 145 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502