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 3l7p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRS DKLEDLKAAL VQSGFIKGMT ISQVLGFGXX XXXXXXXXXX DATA SEQUENCE XXXXTLLAKV KVEIVAHDAA VEEMITTISQ AVKTGEVGDG KIFVSPVDEI DATA SEQUENCE VRIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.089 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 K N 0.967 121.323 120.400 -0.074 0.000 2.400 2 K HA 0.633 4.953 4.320 0.000 0.000 0.246 2 K C -0.950 175.618 176.600 -0.054 0.000 0.995 2 K CA -0.818 55.439 56.287 -0.049 0.000 0.840 2 K CB 3.016 35.495 32.500 -0.036 0.000 1.293 2 K HN 0.636 nan 8.250 nan 0.000 0.445 3 K N 1.814 122.197 120.400 -0.027 0.000 2.213 3 K HA 0.407 4.727 4.320 0.000 0.000 0.270 3 K C -0.745 175.849 176.600 -0.009 0.000 1.002 3 K CA -0.414 55.861 56.287 -0.020 0.000 0.868 3 K CB 0.605 33.107 32.500 0.004 0.000 1.093 3 K HN 0.469 nan 8.250 nan 0.000 0.454 4 I N 3.937 124.486 120.570 -0.035 0.000 2.339 4 I HA 0.214 4.385 4.170 0.000 0.000 0.290 4 I C -0.355 175.728 176.117 -0.056 0.000 0.994 4 I CA -0.458 60.816 61.300 -0.045 0.000 1.191 4 I CB 1.676 39.627 38.000 -0.081 0.000 1.343 4 I HN 0.601 nan 8.210 nan 0.000 0.458 5 E N 4.806 124.963 120.200 -0.072 0.000 2.227 5 E HA 0.836 5.186 4.350 0.000 0.000 0.268 5 E C -1.001 175.330 176.600 -0.448 0.000 0.907 5 E CA -0.914 55.399 56.400 -0.146 0.000 0.786 5 E CB 2.479 32.217 29.700 0.063 0.000 1.191 5 E HN 0.651 nan 8.360 nan 0.000 0.411 6 A N 2.827 125.429 122.820 -0.364 0.000 2.488 6 A HA 0.542 4.862 4.320 0.000 0.000 0.298 6 A C -1.415 176.020 177.584 -0.249 0.000 1.044 6 A CA -0.657 51.140 52.037 -0.401 0.000 0.693 6 A CB 1.045 19.902 19.000 -0.237 0.000 1.272 6 A HN 0.447 nan 8.150 nan 0.000 0.402 7 I N 3.818 124.252 120.570 -0.227 0.000 2.355 7 I HA 0.438 4.608 4.170 0.000 0.000 0.288 7 I C -0.196 175.876 176.117 -0.076 0.000 0.999 7 I CA -0.155 61.090 61.300 -0.091 0.000 1.163 7 I CB 0.613 38.609 38.000 -0.008 0.000 1.316 7 I HN 0.710 nan 8.210 nan 0.000 0.454 8 I N 3.047 123.582 120.570 -0.058 0.000 2.957 8 I HA 0.614 4.784 4.170 0.000 0.000 0.310 8 I C 0.182 176.279 176.117 -0.033 0.000 1.063 8 I CA -1.311 59.961 61.300 -0.046 0.000 1.033 8 I CB 1.533 39.504 38.000 -0.048 0.000 1.230 8 I HN 0.348 nan 8.210 nan 0.000 0.447 9 R N 2.036 122.520 120.500 -0.026 0.000 2.537 9 R HA 0.032 4.372 4.340 0.000 0.000 0.281 9 R C 1.120 177.406 176.300 -0.023 0.000 0.988 9 R CA 0.189 56.276 56.100 -0.022 0.000 1.077 9 R CB 0.337 30.627 30.300 -0.017 0.000 0.932 9 R HN 0.737 nan 8.270 nan 0.000 0.409 10 S N 2.058 117.744 115.700 -0.024 0.000 2.387 10 S HA -0.177 4.293 4.470 0.000 0.000 0.230 10 S C 1.338 175.927 174.600 -0.018 0.000 1.035 10 S CA 1.840 60.027 58.200 -0.022 0.000 1.014 10 S CB -0.178 63.007 63.200 -0.025 0.000 0.836 10 S HN 0.788 nan 8.310 nan 0.000 0.466 11 D N 0.635 121.026 120.400 -0.015 0.000 2.310 11 D HA -0.104 4.537 4.640 0.000 0.000 0.212 11 D C 1.235 177.528 176.300 -0.011 0.000 0.965 11 D CA 0.766 54.759 54.000 -0.012 0.000 0.879 11 D CB -0.169 40.625 40.800 -0.010 0.000 0.921 11 D HN 0.197 nan 8.370 nan 0.000 0.510 12 K N -0.091 120.302 120.400 -0.013 0.000 2.404 12 K HA 0.110 4.430 4.320 0.000 0.000 0.194 12 K C 1.764 178.356 176.600 -0.012 0.000 1.023 12 K CA -0.291 55.988 56.287 -0.013 0.000 1.094 12 K CB -0.074 32.417 32.500 -0.015 0.000 0.841 12 K HN 0.160 nan 8.250 nan 0.000 0.523 13 L N 2.055 123.271 121.223 -0.013 0.000 2.013 13 L HA -0.231 4.109 4.340 0.000 0.000 0.212 13 L C 2.194 179.060 176.870 -0.007 0.000 1.073 13 L CA 2.126 56.959 54.840 -0.012 0.000 0.753 13 L CB -0.543 41.509 42.059 -0.012 0.000 0.890 13 L HN 0.149 nan 8.230 nan 0.000 0.432 14 E N -0.467 119.730 120.200 -0.006 0.000 2.047 14 E HA -0.198 4.152 4.350 0.000 0.000 0.191 14 E C 1.848 178.446 176.600 -0.003 0.000 0.987 14 E CA 1.627 58.025 56.400 -0.004 0.000 0.799 14 E CB -0.359 29.338 29.700 -0.004 0.000 0.752 14 E HN 0.535 nan 8.360 nan 0.000 0.449 15 D N -0.052 120.346 120.400 -0.004 0.000 2.263 15 D HA -0.132 4.508 4.640 0.000 0.000 0.208 15 D C 1.758 178.059 176.300 0.000 0.000 0.971 15 D CA 0.495 54.493 54.000 -0.002 0.000 0.867 15 D CB -0.089 40.709 40.800 -0.003 0.000 0.929 15 D HN 0.208 nan 8.370 nan 0.000 0.492 16 L N 1.352 122.574 121.223 -0.001 0.000 2.023 16 L HA -0.083 4.257 4.340 0.000 0.000 0.205 16 L C 2.114 178.991 176.870 0.011 0.000 1.073 16 L CA 1.707 56.548 54.840 0.002 0.000 0.745 16 L CB -0.629 41.426 42.059 -0.005 0.000 0.900 16 L HN -0.175 nan 8.230 nan 0.000 0.435 17 K N -0.636 119.768 120.400 0.007 0.000 2.044 17 K HA -0.222 4.098 4.320 0.000 0.000 0.210 17 K C 1.903 178.510 176.600 0.012 0.000 1.049 17 K CA 1.732 58.025 56.287 0.011 0.000 0.927 17 K CB -0.215 32.288 32.500 0.006 0.000 0.713 17 K HN 0.428 nan 8.250 nan 0.000 0.443 18 A N 0.923 123.747 122.820 0.007 0.000 1.873 18 A HA -0.051 4.269 4.320 0.000 0.000 0.215 18 A C 2.346 179.932 177.584 0.004 0.000 1.186 18 A CA 1.797 53.836 52.037 0.003 0.000 0.616 18 A CB -0.810 18.189 19.000 -0.001 0.000 0.823 18 A HN 0.500 nan 8.150 nan 0.000 0.442 19 A N -0.154 122.672 122.820 0.009 0.000 1.883 19 A HA -0.094 4.226 4.320 0.000 0.000 0.217 19 A C 2.160 179.761 177.584 0.028 0.000 1.186 19 A CA 1.659 53.704 52.037 0.014 0.000 0.624 19 A CB -0.665 18.347 19.000 0.019 0.000 0.822 19 A HN 0.480 nan 8.150 nan 0.000 0.444 20 L N -0.783 120.467 121.223 0.046 0.000 2.156 20 L HA -0.105 4.235 4.340 0.000 0.000 0.208 20 L C 2.460 179.360 176.870 0.051 0.000 1.095 20 L CA 0.543 55.434 54.840 0.085 0.000 0.770 20 L CB -0.519 41.602 42.059 0.102 0.000 0.914 20 L HN 0.222 nan 8.230 nan 0.000 0.439 21 V N -0.132 119.794 119.914 0.021 0.000 2.287 21 V HA -0.352 3.768 4.120 0.000 0.000 0.248 21 V C 2.519 178.591 176.094 -0.037 0.000 1.053 21 V CA 1.919 64.218 62.300 -0.001 0.000 1.027 21 V CB -0.454 31.367 31.823 -0.003 0.000 0.646 21 V HN 0.519 nan 8.190 nan 0.000 0.447 22 Q N -0.570 119.204 119.800 -0.043 0.000 2.079 22 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 22 Q C 2.348 178.271 176.000 -0.128 0.000 0.974 22 Q CA 1.733 57.496 55.803 -0.067 0.000 0.840 22 Q CB -0.208 28.502 28.738 -0.047 0.000 0.898 22 Q HN 0.579 nan 8.270 nan 0.000 0.430 23 S N -0.565 115.038 115.700 -0.161 0.000 2.547 23 S HA -0.006 4.464 4.470 0.000 0.000 0.235 23 S C 1.237 175.431 174.600 -0.676 0.000 0.980 23 S CA 0.742 58.718 58.200 -0.373 0.000 0.941 23 S CB 0.003 63.046 63.200 -0.261 0.000 0.763 23 S HN 0.679 nan 8.310 nan 0.000 0.532 24 G N 0.416 109.005 108.800 -0.353 0.000 2.143 24 G HA2 -0.249 3.712 3.960 0.000 0.000 0.248 24 G HA3 -0.249 3.712 3.960 0.000 0.000 0.248 24 G C 0.324 175.163 174.900 -0.103 0.000 0.991 24 G CA 0.173 45.119 45.100 -0.256 0.000 0.689 24 G HN 0.516 nan 8.290 nan 0.000 0.522 25 F N -0.743 119.212 119.950 0.008 0.000 2.721 25 F HA 0.441 4.968 4.527 0.000 0.000 0.301 25 F C 2.186 177.989 175.800 0.006 0.000 1.096 25 F CA -0.730 57.276 58.000 0.011 0.000 1.308 25 F CB -0.251 38.754 39.000 0.009 0.000 1.086 25 F HN 0.227 nan 8.300 nan 0.000 0.587 26 I N 1.130 121.799 120.570 0.165 0.000 2.208 26 I HA -0.296 3.875 4.170 0.000 0.000 0.245 26 I C 2.533 178.694 176.117 0.074 0.000 1.097 26 I CA 1.687 63.044 61.300 0.094 0.000 1.363 26 I CB -0.394 37.638 38.000 0.053 0.000 1.051 26 I HN 0.058 nan 8.210 nan 0.000 0.413 27 K N 0.185 120.631 120.400 0.076 0.000 2.218 27 K HA -0.175 4.145 4.320 0.000 0.000 0.205 27 K C 1.910 178.539 176.600 0.049 0.000 1.046 27 K CA 1.587 57.908 56.287 0.056 0.000 0.933 27 K CB -0.642 31.894 32.500 0.059 0.000 0.728 27 K HN 0.499 nan 8.250 nan 0.000 0.454 28 G N 0.519 109.356 108.800 0.061 0.000 2.744 28 G HA2 -0.045 3.915 3.960 0.000 0.000 0.211 28 G HA3 -0.045 3.915 3.960 0.000 0.000 0.211 28 G C 0.415 175.319 174.900 0.007 0.000 1.143 28 G CA -0.098 45.018 45.100 0.026 0.000 0.788 28 G HN 0.315 nan 8.290 nan 0.000 0.534 29 M N 0.816 120.427 119.600 0.017 0.000 2.363 29 M HA 0.566 5.047 4.480 0.000 0.000 0.343 29 M C -1.160 175.142 176.300 0.003 0.000 1.165 29 M CA -0.168 55.134 55.300 0.005 0.000 1.046 29 M CB 2.070 34.677 32.600 0.012 0.000 1.648 29 M HN -0.112 nan 8.290 nan 0.000 0.452 30 T N 5.125 119.677 114.554 -0.004 0.000 2.876 30 T HA 0.710 5.060 4.350 0.000 0.000 0.289 30 T C -1.151 173.545 174.700 -0.006 0.000 1.014 30 T CA -0.569 61.529 62.100 -0.003 0.000 0.986 30 T CB 1.288 70.154 68.868 -0.003 0.000 1.021 30 T HN 0.647 nan 8.240 nan 0.000 0.458 31 I N 0.847 121.414 120.570 -0.005 0.000 2.608 31 I HA 0.907 5.077 4.170 0.000 0.000 0.295 31 I C -0.301 175.812 176.117 -0.006 0.000 1.049 31 I CA -0.541 60.755 61.300 -0.008 0.000 1.063 31 I CB 2.372 40.366 38.000 -0.009 0.000 1.248 31 I HN 0.576 nan 8.210 nan 0.000 0.424 32 S N 3.584 119.280 115.700 -0.007 0.000 2.599 32 S HA 0.642 5.112 4.470 0.000 0.000 0.287 32 S C -0.969 173.624 174.600 -0.011 0.000 1.105 32 S CA -0.922 57.274 58.200 -0.006 0.000 0.899 32 S CB 1.693 64.893 63.200 -0.001 0.000 1.100 32 S HN 0.782 nan 8.310 nan 0.000 0.482 33 Q N 0.748 120.540 119.800 -0.013 0.000 2.271 33 Q HA 0.688 5.028 4.340 0.000 0.000 0.258 33 Q C -0.447 175.539 176.000 -0.022 0.000 0.936 33 Q CA -0.920 54.871 55.803 -0.020 0.000 0.909 33 Q CB 1.915 30.641 28.738 -0.020 0.000 1.253 33 Q HN 0.754 nan 8.270 nan 0.000 0.440 34 V N -0.321 119.574 119.914 -0.032 0.000 3.160 34 V HA 0.649 4.769 4.120 0.000 0.000 0.310 34 V C -1.312 174.736 176.094 -0.076 0.000 1.181 34 V CA -1.208 61.069 62.300 -0.039 0.000 1.047 34 V CB 1.730 33.541 31.823 -0.020 0.000 1.068 34 V HN 0.596 nan 8.190 nan 0.000 0.441 35 L N 2.050 123.206 121.223 -0.111 0.000 2.295 35 L HA 0.892 5.232 4.340 0.000 0.000 0.285 35 L C 0.728 177.395 176.870 -0.339 0.000 1.035 35 L CA 0.862 55.566 54.840 -0.228 0.000 0.806 35 L CB 1.241 43.142 42.059 -0.263 0.000 1.214 35 L HN 1.153 nan 8.230 nan 0.000 0.426 36 G N 1.954 110.514 108.800 -0.401 0.000 2.938 36 G HA2 0.723 4.683 3.960 0.000 0.000 0.258 36 G HA3 0.723 4.683 3.960 0.000 0.000 0.258 36 G C -1.537 172.882 174.900 -0.801 0.000 1.356 36 G CA -0.355 44.484 45.100 -0.435 0.000 1.052 36 G HN 0.269 nan 8.290 nan 0.000 0.550 37 F N -1.281 118.679 119.950 0.016 0.000 2.596 37 F HA 0.652 5.179 4.527 0.000 0.000 0.311 37 F C 0.521 176.328 175.800 0.013 0.000 1.116 37 F CA -0.534 57.474 58.000 0.012 0.000 0.957 37 F CB 2.380 41.386 39.000 0.011 0.000 1.250 37 F HN 0.784 nan 8.300 nan 0.000 0.444 56 L N 3.622 124.909 121.223 0.107 0.000 2.272 56 L HA 0.811 5.151 4.340 0.000 0.000 0.289 56 L C -1.120 175.705 176.870 -0.074 0.000 1.032 56 L CA -0.701 54.141 54.840 0.004 0.000 0.810 56 L CB 0.835 42.907 42.059 0.021 0.000 1.205 56 L HN 0.777 nan 8.230 nan 0.000 0.422 57 L N 4.805 125.919 121.223 -0.181 0.000 2.386 57 L HA 0.768 5.108 4.340 0.000 0.000 0.271 57 L C -0.168 176.611 176.870 -0.153 0.000 0.993 57 L CA -0.915 53.846 54.840 -0.131 0.000 0.819 57 L CB 1.892 43.892 42.059 -0.097 0.000 1.294 57 L HN 0.671 nan 8.230 nan 0.000 0.414 58 A N 3.266 126.029 122.820 -0.095 0.000 2.279 58 A HA 0.643 4.963 4.320 0.000 0.000 0.306 58 A C -0.369 177.176 177.584 -0.065 0.000 1.300 58 A CA -0.327 51.661 52.037 -0.081 0.000 0.925 58 A CB 0.271 19.238 19.000 -0.055 0.000 1.152 58 A HN 0.760 nan 8.150 nan 0.000 0.544 59 K N 1.022 121.381 120.400 -0.068 0.000 2.352 59 K HA 0.708 5.028 4.320 0.000 0.000 0.240 59 K C -1.101 175.475 176.600 -0.039 0.000 1.017 59 K CA -0.697 55.561 56.287 -0.049 0.000 0.851 59 K CB 2.374 34.846 32.500 -0.048 0.000 1.261 59 K HN 0.387 nan 8.250 nan 0.000 0.451 60 V N 1.779 121.673 119.914 -0.033 0.000 2.435 60 V HA 0.297 4.417 4.120 0.000 0.000 0.290 60 V C -0.623 175.453 176.094 -0.030 0.000 1.030 60 V CA -0.649 61.634 62.300 -0.028 0.000 0.881 60 V CB 1.523 33.330 31.823 -0.026 0.000 0.983 60 V HN 0.588 nan 8.190 nan 0.000 0.445 61 K N 4.480 124.866 120.400 -0.023 0.000 2.235 61 K HA 0.685 5.005 4.320 0.000 0.000 0.266 61 K C -0.902 175.681 176.600 -0.028 0.000 0.980 61 K CA -0.444 55.830 56.287 -0.022 0.000 0.849 61 K CB 1.800 34.302 32.500 0.003 0.000 1.098 61 K HN 0.573 nan 8.250 nan 0.000 0.445 62 V N 1.639 121.524 119.914 -0.049 0.000 2.732 62 V HA 0.591 4.711 4.120 0.000 0.000 0.310 62 V C -1.144 174.922 176.094 -0.046 0.000 1.053 62 V CA -0.356 61.918 62.300 -0.044 0.000 0.957 62 V CB 1.698 33.493 31.823 -0.047 0.000 1.018 62 V HN 0.946 nan 8.190 nan 0.000 0.452 63 E N 4.579 124.760 120.200 -0.031 0.000 2.278 63 E HA 0.626 4.976 4.350 0.000 0.000 0.272 63 E C -1.547 175.035 176.600 -0.030 0.000 0.890 63 E CA -0.491 55.895 56.400 -0.024 0.000 0.770 63 E CB 2.460 32.157 29.700 -0.005 0.000 1.212 63 E HN 0.775 nan 8.360 nan 0.000 0.415 64 I N 1.905 122.449 120.570 -0.043 0.000 2.619 64 I HA 0.363 4.533 4.170 0.000 0.000 0.292 64 I C -0.766 175.311 176.117 -0.068 0.000 1.100 64 I CA -1.109 60.157 61.300 -0.057 0.000 1.043 64 I CB 2.318 40.268 38.000 -0.083 0.000 1.239 64 I HN 0.158 nan 8.210 nan 0.000 0.420 65 V N 4.502 124.370 119.914 -0.075 0.000 2.384 65 V HA 0.814 4.934 4.120 0.000 0.000 0.287 65 V C 0.003 176.012 176.094 -0.142 0.000 1.020 65 V CA -0.269 61.974 62.300 -0.094 0.000 0.850 65 V CB 1.407 33.181 31.823 -0.080 0.000 0.987 65 V HN 0.852 nan 8.190 nan 0.000 0.436 66 A N 3.273 125.992 122.820 -0.169 0.000 2.435 66 A HA 0.770 5.090 4.320 0.000 0.000 0.304 66 A C -0.797 176.659 177.584 -0.213 0.000 1.064 66 A CA -0.727 51.188 52.037 -0.204 0.000 0.727 66 A CB 0.777 19.648 19.000 -0.215 0.000 1.284 66 A HN 0.918 nan 8.150 nan 0.000 0.415 67 H N 0.411 119.425 119.070 -0.093 0.000 2.897 67 H HA 0.052 4.608 4.556 0.000 0.000 0.347 67 H C 0.861 176.152 175.328 -0.062 0.000 1.068 67 H CA 1.556 57.571 56.048 -0.055 0.000 1.426 67 H CB 0.797 30.544 29.762 -0.025 0.000 1.410 67 H HN 0.931 nan 8.280 nan 0.000 0.597 68 D N 2.542 122.983 120.400 0.069 0.000 2.123 68 D HA -0.208 4.432 4.640 0.000 0.000 0.196 68 D C 1.986 178.303 176.300 0.028 0.000 0.992 68 D CA 1.613 55.629 54.000 0.027 0.000 0.833 68 D CB 0.007 40.825 40.800 0.030 0.000 0.954 68 D HN 0.676 nan 8.370 nan 0.000 0.455 69 A N -0.064 122.788 122.820 0.054 0.000 2.019 69 A HA 0.098 4.418 4.320 0.000 0.000 0.219 69 A C 2.185 179.792 177.584 0.039 0.000 1.164 69 A CA 1.745 53.807 52.037 0.042 0.000 0.644 69 A CB -0.602 18.424 19.000 0.043 0.000 0.805 69 A HN 0.337 nan 8.150 nan 0.000 0.449 70 A N -1.081 121.753 122.820 0.024 0.000 2.238 70 A HA 0.358 4.678 4.320 0.000 0.000 0.210 70 A C 1.919 179.451 177.584 -0.087 0.000 1.179 70 A CA 0.778 52.800 52.037 -0.024 0.000 0.827 70 A CB -0.311 18.605 19.000 -0.141 0.000 0.856 70 A HN 0.235 nan 8.150 nan 0.000 0.488 71 V N 0.284 120.161 119.914 -0.061 0.000 2.295 71 V HA -0.225 3.895 4.120 0.000 0.000 0.246 71 V C 2.540 178.612 176.094 -0.037 0.000 1.049 71 V CA 2.172 64.431 62.300 -0.067 0.000 1.024 71 V CB -0.519 31.279 31.823 -0.042 0.000 0.648 71 V HN 0.537 nan 8.190 nan 0.000 0.447 72 E N -0.244 119.951 120.200 -0.009 0.000 2.085 72 E HA -0.273 4.077 4.350 0.000 0.000 0.194 72 E C 2.249 178.860 176.600 0.018 0.000 0.994 72 E CA 1.463 57.866 56.400 0.006 0.000 0.801 72 E CB -0.200 29.509 29.700 0.015 0.000 0.743 72 E HN 0.651 nan 8.360 nan 0.000 0.453 73 E N -0.001 120.222 120.200 0.039 0.000 2.150 73 E HA -0.107 4.243 4.350 0.000 0.000 0.193 73 E C 2.084 178.735 176.600 0.086 0.000 0.985 73 E CA 0.432 56.883 56.400 0.084 0.000 0.814 73 E CB 0.021 29.817 29.700 0.159 0.000 0.752 73 E HN 0.171 nan 8.360 nan 0.000 0.466 74 M N 0.155 119.763 119.600 0.012 0.000 2.200 74 M HA -0.115 4.365 4.480 0.000 0.000 0.265 74 M C 2.045 178.336 176.300 -0.015 0.000 1.066 74 M CA 1.097 56.378 55.300 -0.032 0.000 1.127 74 M CB 0.083 32.563 32.600 -0.201 0.000 1.379 74 M HN 0.101 nan 8.290 nan 0.000 0.420 75 I N -0.865 119.692 120.570 -0.023 0.000 2.202 75 I HA -0.290 3.880 4.170 0.000 0.000 0.242 75 I C 2.154 178.268 176.117 -0.005 0.000 1.091 75 I CA 1.374 62.660 61.300 -0.023 0.000 1.368 75 I CB -0.539 37.449 38.000 -0.019 0.000 1.058 75 I HN 0.265 nan 8.210 nan 0.000 0.410 76 T N 0.060 114.620 114.554 0.011 0.000 2.684 76 T HA -0.191 4.159 4.350 0.000 0.000 0.267 76 T C 1.893 176.607 174.700 0.022 0.000 1.036 76 T CA 2.131 64.242 62.100 0.017 0.000 1.148 76 T CB -0.350 68.533 68.868 0.026 0.000 0.863 76 T HN 0.376 nan 8.240 nan 0.000 0.436 77 T N 2.160 116.738 114.554 0.040 0.000 2.652 77 T HA -0.018 4.332 4.350 0.000 0.000 0.267 77 T C 1.982 176.698 174.700 0.026 0.000 1.039 77 T CA 1.153 63.282 62.100 0.048 0.000 1.153 77 T CB -0.484 68.443 68.868 0.098 0.000 0.863 77 T HN 0.324 nan 8.240 nan 0.000 0.428 78 I N 0.839 121.417 120.570 0.012 0.000 2.208 78 I HA -0.203 3.967 4.170 0.000 0.000 0.245 78 I C 2.792 178.900 176.117 -0.016 0.000 1.097 78 I CA 0.965 62.259 61.300 -0.010 0.000 1.363 78 I CB -0.410 37.568 38.000 -0.037 0.000 1.051 78 I HN 0.192 nan 8.210 nan 0.000 0.413 79 S N 0.332 116.024 115.700 -0.014 0.000 2.356 79 S HA -0.245 4.225 4.470 0.000 0.000 0.223 79 S C 1.948 176.544 174.600 -0.006 0.000 1.032 79 S CA 1.872 60.065 58.200 -0.013 0.000 1.005 79 S CB -0.184 63.011 63.200 -0.009 0.000 0.867 79 S HN 0.574 nan 8.310 nan 0.000 0.449 80 Q N 0.992 120.792 119.800 0.001 0.000 2.123 80 Q HA 0.189 4.529 4.340 0.000 0.000 0.199 80 Q C 2.084 178.085 176.000 0.001 0.000 0.966 80 Q CA 1.356 57.160 55.803 0.003 0.000 0.845 80 Q CB -0.584 28.158 28.738 0.007 0.000 0.907 80 Q HN 0.437 nan 8.270 nan 0.000 0.439 81 A N 0.527 123.349 122.820 0.002 0.000 2.070 81 A HA -0.030 4.290 4.320 0.000 0.000 0.220 81 A C 2.027 179.608 177.584 -0.005 0.000 1.159 81 A CA 1.393 53.430 52.037 0.000 0.000 0.656 81 A CB -0.125 18.877 19.000 0.004 0.000 0.800 81 A HN 0.268 nan 8.150 nan 0.000 0.453 82 V N -1.250 118.659 119.914 -0.009 0.000 3.562 82 V HA 0.097 4.217 4.120 0.000 0.000 0.270 82 V C 0.795 176.882 176.094 -0.011 0.000 1.418 82 V CA 0.023 62.315 62.300 -0.013 0.000 1.033 82 V CB -0.099 31.711 31.823 -0.022 0.000 0.820 82 V HN 0.512 nan 8.190 nan 0.000 0.441 83 K N 2.665 123.059 120.400 -0.009 0.000 2.401 83 K HA -0.070 4.250 4.320 0.000 0.000 0.267 83 K C 0.770 177.367 176.600 -0.006 0.000 1.140 83 K CA 0.409 56.692 56.287 -0.007 0.000 1.199 83 K CB -0.012 32.486 32.500 -0.004 0.000 0.822 83 K HN 0.586 nan 8.250 nan 0.000 0.488 84 T N 2.067 116.618 114.554 -0.006 0.000 2.576 84 T HA -0.031 4.319 4.350 0.000 0.000 0.351 84 T C 1.512 176.211 174.700 -0.002 0.000 1.066 84 T CA -0.208 61.890 62.100 -0.004 0.000 1.046 84 T CB 0.362 69.229 68.868 -0.002 0.000 0.999 84 T HN 0.663 nan 8.240 nan 0.000 0.544 85 G N -0.230 108.569 108.800 -0.001 0.000 2.408 85 G HA2 0.042 4.002 3.960 0.000 0.000 0.213 85 G HA3 0.042 4.002 3.960 0.000 0.000 0.213 85 G C 1.158 176.059 174.900 0.001 0.000 1.177 85 G CA 0.654 45.754 45.100 0.000 0.000 0.802 85 G HN 0.868 nan 8.290 nan 0.000 0.533 86 E N -0.858 119.344 120.200 0.002 0.000 2.694 86 E HA 0.329 4.679 4.350 0.000 0.000 0.224 86 E C -0.483 176.120 176.600 0.005 0.000 1.068 86 E CA -0.175 56.227 56.400 0.004 0.000 1.043 86 E CB 0.423 30.126 29.700 0.004 0.000 2.367 86 E HN 0.045 nan 8.360 nan 0.000 0.565 87 V N 1.077 120.995 119.914 0.006 0.000 2.444 87 V HA 0.543 4.663 4.120 0.000 0.000 0.294 87 V C 0.290 176.390 176.094 0.010 0.000 1.022 87 V CA -0.434 61.871 62.300 0.009 0.000 0.850 87 V CB 0.892 32.721 31.823 0.010 0.000 0.992 87 V HN 0.799 nan 8.190 nan 0.000 0.426 88 G N 2.937 111.745 108.800 0.012 0.000 2.359 88 G HA2 -0.236 3.724 3.960 0.000 0.000 0.298 88 G HA3 -0.236 3.724 3.960 0.000 0.000 0.298 88 G C 0.356 175.260 174.900 0.008 0.000 1.030 88 G CA 1.278 46.387 45.100 0.015 0.000 1.149 88 G HN 1.124 nan 8.290 nan 0.000 0.512 89 D N -0.840 119.562 120.400 0.002 0.000 2.108 89 D HA 0.398 5.038 4.640 0.000 0.000 0.190 89 D C 2.246 178.542 176.300 -0.008 0.000 0.995 89 D CA 2.894 56.890 54.000 -0.006 0.000 0.834 89 D CB -0.065 40.728 40.800 -0.011 0.000 0.967 89 D HN 2.069 nan 8.370 nan 0.000 0.446 90 G N -1.338 107.457 108.800 -0.008 0.000 2.513 90 G HA2 0.430 4.390 3.960 0.000 0.000 0.182 90 G HA3 0.430 4.390 3.960 0.000 0.000 0.182 90 G C -1.403 173.488 174.900 -0.015 0.000 1.190 90 G CA 0.223 45.318 45.100 -0.009 0.000 0.987 90 G HN 1.061 nan 8.290 nan 0.000 0.479 91 K N -0.613 119.749 120.400 -0.063 0.000 2.542 91 K HA 0.715 5.035 4.320 0.000 0.000 0.259 91 K C -1.707 174.707 176.600 -0.311 0.000 0.932 91 K CA -0.890 55.349 56.287 -0.080 0.000 0.820 91 K CB 2.259 34.818 32.500 0.099 0.000 1.345 91 K HN 0.529 nan 8.250 nan 0.000 0.432 92 I N 2.802 123.209 120.570 -0.272 0.000 2.436 92 I HA 0.450 4.620 4.170 0.000 0.000 0.289 92 I C -1.110 174.840 176.117 -0.278 0.000 1.010 92 I CA -1.029 60.040 61.300 -0.385 0.000 1.098 92 I CB 0.974 38.864 38.000 -0.183 0.000 1.266 92 I HN 0.493 nan 8.210 nan 0.000 0.434 93 F N 4.933 124.877 119.950 -0.010 0.000 2.522 93 F HA 0.771 5.298 4.527 0.000 0.000 0.324 93 F C -0.287 175.503 175.800 -0.017 0.000 1.077 93 F CA -1.372 56.621 58.000 -0.011 0.000 0.944 93 F CB 1.077 40.072 39.000 -0.008 0.000 1.175 93 F HN -0.048 nan 8.300 nan 0.000 0.468 94 V N 1.659 121.681 119.914 0.179 0.000 2.555 94 V HA 0.769 4.889 4.120 0.000 0.000 0.302 94 V C -0.516 175.629 176.094 0.086 0.000 1.038 94 V CA -0.593 61.760 62.300 0.087 0.000 0.887 94 V CB 1.697 33.543 31.823 0.039 0.000 0.991 94 V HN 0.998 nan 8.190 nan 0.000 0.434 95 S N 4.720 120.455 115.700 0.059 0.000 2.618 95 S HA 0.772 5.242 4.470 0.000 0.000 0.277 95 S C -3.203 171.405 174.600 0.013 0.000 1.138 95 S CA -1.659 56.562 58.200 0.035 0.000 0.844 95 S CB 2.518 65.740 63.200 0.036 0.000 1.127 95 S HN 0.516 nan 8.310 nan 0.000 0.474 96 P HA 0.411 nan 4.420 nan 0.000 0.277 96 P C -1.091 176.203 177.300 -0.009 0.000 1.240 96 P CA -0.482 62.616 63.100 -0.004 0.000 0.798 96 P CB 0.809 32.507 31.700 -0.004 0.000 0.979 97 V N 3.176 123.080 119.914 -0.017 0.000 2.407 97 V HA 0.107 4.227 4.120 0.000 0.000 0.291 97 V C 0.939 177.021 176.094 -0.019 0.000 1.018 97 V CA -0.217 62.070 62.300 -0.021 0.000 0.842 97 V CB 1.283 33.084 31.823 -0.036 0.000 0.996 97 V HN 0.463 nan 8.190 nan 0.000 0.426 98 D N 3.223 123.614 120.400 -0.014 0.000 2.097 98 D HA -0.063 4.577 4.640 0.000 0.000 0.195 98 D C 0.747 177.039 176.300 -0.012 0.000 0.989 98 D CA 1.455 55.449 54.000 -0.011 0.000 0.827 98 D CB 0.473 41.268 40.800 -0.008 0.000 0.966 98 D HN 0.896 nan 8.370 nan 0.000 0.456 99 E N -0.931 119.260 120.200 -0.015 0.000 2.423 99 E HA 0.499 4.849 4.350 0.000 0.000 0.280 99 E C -1.139 175.447 176.600 -0.023 0.000 1.030 99 E CA -0.820 55.570 56.400 -0.017 0.000 0.812 99 E CB 1.950 31.644 29.700 -0.009 0.000 1.313 99 E HN 0.006 nan 8.360 nan 0.000 0.456 100 I N 1.544 122.098 120.570 -0.027 0.000 2.509 100 I HA 0.490 4.660 4.170 0.000 0.000 0.293 100 I C -1.529 174.579 176.117 -0.016 0.000 1.020 100 I CA -1.117 60.166 61.300 -0.027 0.000 1.088 100 I CB 1.624 39.596 38.000 -0.047 0.000 1.267 100 I HN 0.459 nan 8.210 nan 0.000 0.430 101 V N 7.382 127.289 119.914 -0.011 0.000 2.398 101 V HA 0.514 4.634 4.120 0.000 0.000 0.286 101 V C 0.022 176.114 176.094 -0.003 0.000 1.026 101 V CA -0.799 61.499 62.300 -0.004 0.000 0.868 101 V CB 1.407 33.228 31.823 -0.003 0.000 0.982 101 V HN 0.638 nan 8.190 nan 0.000 0.443 102 R N 4.548 125.049 120.500 0.001 0.000 2.234 102 R HA 0.474 4.814 4.340 0.000 0.000 0.324 102 R C -0.369 175.934 176.300 0.005 0.000 1.054 102 R CA -0.330 55.772 56.100 0.004 0.000 0.912 102 R CB 1.030 31.335 30.300 0.010 0.000 1.030 102 R HN 0.610 nan 8.270 nan 0.000 0.455 103 I N 3.470 124.042 120.570 0.004 0.000 2.556 103 I HA 0.033 4.204 4.170 0.000 0.000 0.284 103 I C 1.781 177.901 176.117 0.005 0.000 1.114 103 I CA 0.159 61.461 61.300 0.004 0.000 1.418 103 I CB 0.360 38.362 38.000 0.003 0.000 1.394 103 I HN 0.573 nan 8.210 nan 0.000 0.552 104 R N 0.000 120.503 120.500 0.005 0.000 2.786 104 R HA 0.000 4.340 4.340 0.000 0.000 0.208 104 R CA 0.000 56.103 56.100 0.005 0.000 0.921 104 R CB 0.000 30.303 30.300 0.004 0.000 0.687 104 R HN 0.000 nan 8.270 nan 0.000 0.535