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 3oe7_1_H DATA FIRST_RESID 11 DATA SEQUENCE KLQFALPHET LYSXXEVTQV NLPAKSGRIG VLANHVPTVE QLLPGVVEVM DATA SEQUENCE EGSNSKKFFI SGGFATVQPD SQLCVTAIEA XPLESFSXEN IKNLLAEAKK DATA SEQUENCE NVSSSXXREA AEAAIQVEVL ENLQSV 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.591 176.600 -0.015 0.000 0.988 11 K CA 0.000 56.289 56.287 0.003 0.000 0.838 11 K CB 0.000 32.506 32.500 0.010 0.000 1.064 12 L N 1.304 122.519 121.223 -0.013 0.000 2.346 12 L HA 0.651 4.991 4.340 -0.000 0.000 0.276 12 L C -0.270 176.616 176.870 0.026 0.000 1.006 12 L CA -0.254 54.561 54.840 -0.042 0.000 0.817 12 L CB 2.282 44.255 42.059 -0.144 0.000 1.272 12 L HN 0.725 nan 8.230 nan 0.000 0.421 13 Q N 4.975 124.784 119.800 0.014 0.000 2.508 13 Q HA 0.333 4.673 4.340 -0.000 0.000 0.247 13 Q C -1.538 174.516 176.000 0.090 0.000 1.047 13 Q CA -0.414 55.428 55.803 0.066 0.000 0.783 13 Q CB 1.403 30.160 28.738 0.031 0.000 1.172 13 Q HN 0.509 nan 8.270 nan 0.000 0.515 14 F N 2.064 122.017 119.950 0.006 0.000 2.420 14 F HA 0.710 5.237 4.527 -0.001 0.000 0.342 14 F C -0.604 175.183 175.800 -0.022 0.000 1.113 14 F CA -1.389 56.597 58.000 -0.022 0.000 1.059 14 F CB 1.245 40.260 39.000 0.026 0.000 1.128 14 F HN 0.471 nan 8.300 nan 0.000 0.475 15 A N 7.039 130.146 122.820 0.480 0.000 2.488 15 A HA 0.675 4.995 4.320 -0.000 0.000 0.295 15 A C -1.828 175.817 177.584 0.101 0.000 1.045 15 A CA -0.629 51.508 52.037 0.166 0.000 0.703 15 A CB 0.878 19.923 19.000 0.075 0.000 1.271 15 A HN 0.712 nan 8.150 nan 0.000 0.400 16 L N 3.248 124.430 121.223 -0.068 0.000 2.352 16 L HA 0.523 4.863 4.340 -0.000 0.000 0.269 16 L C -1.180 175.571 176.870 -0.198 0.000 1.034 16 L CA -2.177 52.547 54.840 -0.193 0.000 0.806 16 L CB 1.481 43.251 42.059 -0.481 0.000 1.244 16 L HN 0.552 nan 8.230 nan 0.000 0.447 17 P HA -0.173 nan 4.420 nan 0.000 0.216 17 P C 1.021 178.293 177.300 -0.047 0.000 1.153 17 P CA 1.748 64.809 63.100 -0.064 0.000 0.848 17 P CB -0.063 31.644 31.700 0.011 0.000 0.787 18 H N -0.762 118.316 119.070 0.014 0.000 2.343 18 H HA 0.192 4.748 4.556 -0.000 0.000 0.303 18 H C 0.778 176.104 175.328 -0.002 0.000 1.068 18 H CA 0.529 56.581 56.048 0.007 0.000 1.359 18 H CB -0.638 29.130 29.762 0.010 0.000 1.402 18 H HN 0.115 nan 8.280 nan 0.000 0.515 19 E N 1.234 121.326 120.200 -0.179 0.000 2.234 19 E HA 0.273 4.623 4.350 -0.000 0.000 0.266 19 E C -1.056 175.448 176.600 -0.160 0.000 0.877 19 E CA -0.899 55.453 56.400 -0.081 0.000 0.758 19 E CB 1.486 31.201 29.700 0.025 0.000 1.170 19 E HN 0.412 nan 8.360 nan 0.000 0.415 20 T N 2.606 117.100 114.554 -0.101 0.000 2.744 20 T HA 0.374 4.724 4.350 -0.000 0.000 0.291 20 T C 0.980 175.601 174.700 -0.133 0.000 0.957 20 T CA -0.622 61.422 62.100 -0.093 0.000 1.002 20 T CB 0.530 69.375 68.868 -0.038 0.000 0.919 20 T HN 0.523 nan 8.240 nan 0.000 0.468 21 L N 1.612 122.706 121.223 -0.216 0.000 2.202 21 L HA 0.196 4.536 4.340 -0.000 0.000 0.205 21 L C 1.634 178.285 176.870 -0.365 0.000 1.083 21 L CA 0.664 55.288 54.840 -0.360 0.000 0.790 21 L CB -0.254 41.381 42.059 -0.706 0.000 0.942 21 L HN 0.639 nan 8.230 nan 0.000 0.452 22 Y N -1.420 118.829 120.300 -0.084 0.000 2.740 22 Y HA 0.213 4.763 4.550 -0.000 0.000 0.257 22 Y C 1.773 177.684 175.900 0.018 0.000 1.064 22 Y CA 0.419 58.522 58.100 0.004 0.000 1.351 22 Y CB -0.205 38.300 38.460 0.076 0.000 1.439 22 Y HN -0.036 nan 8.280 nan 0.000 0.488 27 V N 2.151 122.076 119.914 0.018 0.000 2.760 27 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 27 V C 1.425 177.517 176.094 -0.003 0.000 1.077 27 V CA 0.176 62.477 62.300 0.001 0.000 0.910 27 V CB 2.255 34.040 31.823 -0.064 0.000 1.008 27 V HN 1.061 nan 8.190 nan 0.000 0.424 28 T N 0.405 114.963 114.554 0.006 0.000 3.035 28 T HA 0.172 4.522 4.350 -0.000 0.000 0.259 28 T C 0.438 175.140 174.700 0.003 0.000 1.078 28 T CA 0.548 62.653 62.100 0.009 0.000 1.132 28 T CB 0.351 69.229 68.868 0.017 0.000 0.900 28 T HN 0.565 nan 8.240 nan 0.000 0.480 29 Q N -0.161 119.635 119.800 -0.006 0.000 2.479 29 Q HA 0.535 4.875 4.340 -0.000 0.000 0.276 29 Q C -2.468 173.515 176.000 -0.029 0.000 0.989 29 Q CA -0.687 55.110 55.803 -0.010 0.000 0.864 29 Q CB 2.615 31.358 28.738 0.007 0.000 1.444 29 Q HN 0.192 nan 8.270 nan 0.000 0.388 30 V N 2.014 121.900 119.914 -0.047 0.000 2.789 30 V HA 0.571 4.691 4.120 -0.000 0.000 0.311 30 V C -1.147 174.917 176.094 -0.051 0.000 1.073 30 V CA -0.974 61.289 62.300 -0.062 0.000 0.921 30 V CB 2.227 33.974 31.823 -0.128 0.000 1.009 30 V HN 0.750 nan 8.190 nan 0.000 0.426 31 N N 3.457 122.142 118.700 -0.026 0.000 2.372 31 N HA 0.809 5.549 4.740 -0.000 0.000 0.285 31 N C -1.263 174.226 175.510 -0.036 0.000 1.008 31 N CA -0.442 52.595 53.050 -0.021 0.000 0.880 31 N CB 1.823 40.317 38.487 0.011 0.000 1.239 31 N HN 0.596 nan 8.380 nan 0.000 0.484 32 L N 1.627 122.813 121.223 -0.062 0.000 2.370 32 L HA 0.666 5.006 4.340 -0.000 0.000 0.266 32 L C -2.274 174.553 176.870 -0.072 0.000 1.002 32 L CA -2.021 52.765 54.840 -0.090 0.000 0.818 32 L CB 2.676 44.650 42.059 -0.141 0.000 1.325 32 L HN 0.354 nan 8.230 nan 0.000 0.418 33 P HA 0.230 nan 4.420 nan 0.000 0.232 33 P C -0.350 176.893 177.300 -0.095 0.000 1.814 33 P CA -0.048 63.008 63.100 -0.072 0.000 1.085 33 P CB 0.938 32.593 31.700 -0.075 0.000 1.901 34 A N 3.257 126.025 122.820 -0.087 0.000 2.599 34 A HA 0.465 4.785 4.320 -0.000 0.000 0.257 34 A C 2.138 179.663 177.584 -0.097 0.000 1.641 34 A CA 0.568 52.544 52.037 -0.103 0.000 0.842 34 A CB -0.756 18.193 19.000 -0.084 0.000 1.599 34 A HN 0.301 nan 8.150 nan 0.000 0.585 35 K N -0.549 119.794 120.400 -0.094 0.000 2.023 35 K HA -0.294 4.026 4.320 -0.000 0.000 0.227 35 K C 2.362 178.928 176.600 -0.058 0.000 1.054 35 K CA 3.679 59.919 56.287 -0.079 0.000 0.977 35 K CB -1.768 30.702 32.500 -0.050 0.000 0.733 35 K HN 1.497 nan 8.250 nan 0.000 0.451 36 S N -1.902 113.774 115.700 -0.039 0.000 2.517 36 S HA 0.450 4.920 4.470 -0.000 0.000 0.228 36 S C 1.252 175.838 174.600 -0.024 0.000 1.060 36 S CA 0.699 58.883 58.200 -0.027 0.000 0.937 36 S CB 0.211 63.401 63.200 -0.016 0.000 0.840 36 S HN 1.252 nan 8.310 nan 0.000 0.546 37 G N 0.452 109.239 108.800 -0.021 0.000 2.727 37 G HA2 0.588 4.548 3.960 -0.000 0.000 0.289 37 G HA3 0.588 4.548 3.960 -0.000 0.000 0.289 37 G C -1.432 173.457 174.900 -0.018 0.000 1.418 37 G CA -1.246 43.844 45.100 -0.015 0.000 0.818 37 G HN 0.285 nan 8.290 nan 0.000 0.486 38 R N -0.170 120.323 120.500 -0.011 0.000 2.583 38 R HA 0.146 4.486 4.340 -0.000 0.000 0.274 38 R C -0.112 176.183 176.300 -0.007 0.000 0.998 38 R CA 0.401 56.495 56.100 -0.011 0.000 1.081 38 R CB 0.200 30.501 30.300 0.001 0.000 0.940 38 R HN 0.303 nan 8.270 nan 0.000 0.413 39 I N 0.012 120.573 120.570 -0.016 0.000 2.957 39 I HA 0.456 4.626 4.170 -0.000 0.000 0.310 39 I C 0.621 176.735 176.117 -0.005 0.000 1.063 39 I CA -0.912 60.386 61.300 -0.002 0.000 1.033 39 I CB 1.812 39.805 38.000 -0.012 0.000 1.230 39 I HN 0.631 nan 8.210 nan 0.000 0.447 40 G N 2.179 110.993 108.800 0.023 0.000 2.675 40 G HA2 0.536 4.496 3.960 -0.000 0.000 0.297 40 G HA3 0.536 4.496 3.960 -0.000 0.000 0.297 40 G C -1.059 173.873 174.900 0.053 0.000 1.399 40 G CA -0.287 44.825 45.100 0.020 0.000 0.981 40 G HN 0.282 nan 8.290 nan 0.000 0.519 41 V N 4.586 124.487 119.914 -0.022 0.000 2.353 41 V HA 0.280 4.400 4.120 -0.000 0.000 0.264 41 V C 0.633 176.760 176.094 0.054 0.000 1.049 41 V CA -0.312 61.963 62.300 -0.041 0.000 0.896 41 V CB 0.505 32.150 31.823 -0.297 0.000 1.025 41 V HN 0.564 nan 8.190 nan 0.000 0.475 42 L N 3.481 124.804 121.223 0.167 0.000 2.469 42 L HA 0.423 4.763 4.340 -0.000 0.000 0.253 42 L C 1.996 178.909 176.870 0.072 0.000 1.143 42 L CA -0.008 54.884 54.840 0.087 0.000 0.804 42 L CB 0.562 42.662 42.059 0.068 0.000 1.214 42 L HN 0.655 nan 8.230 nan 0.000 0.476 43 A N 0.687 123.531 122.820 0.039 0.000 1.940 43 A HA -0.183 4.136 4.320 -0.000 0.000 0.221 43 A C 0.820 178.426 177.584 0.037 0.000 1.190 43 A CA 1.792 53.846 52.037 0.028 0.000 0.647 43 A CB -0.487 18.524 19.000 0.018 0.000 0.821 43 A HN 0.737 nan 8.150 nan 0.000 0.457 44 N N -0.303 118.420 118.700 0.039 0.000 2.706 44 N HA 0.350 5.090 4.740 -0.000 0.000 0.240 44 N C -1.381 174.158 175.510 0.048 0.000 1.039 44 N CA -0.088 52.983 53.050 0.036 0.000 0.888 44 N CB 0.659 39.152 38.487 0.010 0.000 1.128 44 N HN 0.575 nan 8.380 nan 0.000 0.512 45 H N 0.334 119.395 119.070 -0.015 0.000 2.481 45 H HA 0.357 4.913 4.556 -0.000 0.000 0.333 45 H C -0.100 175.219 175.328 -0.015 0.000 1.066 45 H CA -0.605 55.433 56.048 -0.016 0.000 1.209 45 H CB 1.129 30.878 29.762 -0.022 0.000 1.445 45 H HN 0.047 nan 8.280 nan 0.000 0.488 46 V N 7.386 127.270 119.914 -0.049 0.000 2.678 46 V HA -0.061 4.059 4.120 -0.000 0.000 0.304 46 V C -1.922 174.270 176.094 0.163 0.000 1.086 46 V CA -0.538 61.775 62.300 0.022 0.000 1.246 46 V CB 0.149 31.932 31.823 -0.067 0.000 0.861 46 V HN 0.854 nan 8.190 nan 0.000 0.491 47 P HA 0.159 nan 4.420 nan 0.000 0.262 47 P C -0.517 176.827 177.300 0.072 0.000 1.182 47 P CA 0.515 63.657 63.100 0.071 0.000 0.761 47 P CB 0.355 32.075 31.700 0.033 0.000 0.795 48 T N 1.720 116.310 114.554 0.059 0.000 2.894 48 T HA 0.432 4.781 4.350 -0.000 0.000 0.309 48 T C -0.976 173.740 174.700 0.027 0.000 1.208 48 T CA -0.446 61.683 62.100 0.049 0.000 1.016 48 T CB 1.349 70.260 68.868 0.073 0.000 1.192 48 T HN -0.070 nan 8.240 nan 0.000 0.491 49 V N 1.587 121.528 119.914 0.045 0.000 2.444 49 V HA 0.856 4.976 4.120 -0.000 0.000 0.294 49 V C -0.037 176.118 176.094 0.102 0.000 1.022 49 V CA -0.549 61.802 62.300 0.085 0.000 0.850 49 V CB 1.123 33.002 31.823 0.094 0.000 0.992 49 V HN 1.144 nan 8.190 nan 0.000 0.426 50 E N 2.971 123.223 120.200 0.086 0.000 2.272 50 E HA 0.692 5.041 4.350 -0.000 0.000 0.269 50 E C -0.688 175.802 176.600 -0.183 0.000 0.877 50 E CA -0.969 55.420 56.400 -0.019 0.000 0.755 50 E CB 1.708 31.373 29.700 -0.059 0.000 1.192 50 E HN 0.725 nan 8.360 nan 0.000 0.422 51 Q N 0.273 119.822 119.800 -0.418 0.000 2.364 51 Q HA 0.467 4.807 4.340 -0.000 0.000 0.267 51 Q C -0.216 175.523 176.000 -0.434 0.000 0.999 51 Q CA 0.169 55.487 55.803 -0.808 0.000 0.886 51 Q CB 0.767 29.111 28.738 -0.656 0.000 1.243 51 Q HN 0.625 nan 8.270 nan 0.000 0.415 52 L N 2.580 123.555 121.223 -0.412 0.000 2.264 52 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 52 L C 0.291 177.029 176.870 -0.220 0.000 1.044 52 L CA -0.708 53.979 54.840 -0.255 0.000 0.807 52 L CB 0.102 42.031 42.059 -0.216 0.000 1.192 52 L HN 0.543 nan 8.230 nan 0.000 0.425 53 L N 3.815 124.936 121.223 -0.170 0.000 2.474 53 L HA 0.450 4.789 4.340 -0.000 0.000 0.259 53 L C -2.127 174.658 176.870 -0.142 0.000 1.232 53 L CA -1.426 53.336 54.840 -0.130 0.000 0.821 53 L CB -1.012 40.992 42.059 -0.091 0.000 1.108 53 L HN 0.448 nan 8.230 nan 0.000 0.495 54 P HA 0.494 nan 4.420 nan 0.000 0.274 54 P C 0.185 177.327 177.300 -0.263 0.000 1.291 54 P CA 0.680 63.669 63.100 -0.185 0.000 0.815 54 P CB 0.421 32.082 31.700 -0.064 0.000 0.897 55 G N 1.457 109.976 108.800 -0.468 0.000 2.731 55 G HA2 0.611 4.571 3.960 -0.000 0.000 0.309 55 G HA3 0.611 4.571 3.960 -0.000 0.000 0.309 55 G C -1.289 173.353 174.900 -0.430 0.000 1.273 55 G CA -0.449 44.432 45.100 -0.365 0.000 0.798 55 G HN 0.424 nan 8.290 nan 0.000 0.509 56 V N -0.302 119.595 119.914 -0.029 0.000 2.439 56 V HA 0.712 4.832 4.120 -0.000 0.000 0.282 56 V C -0.123 176.023 176.094 0.087 0.000 1.039 56 V CA -0.847 61.523 62.300 0.117 0.000 0.913 56 V CB 1.366 33.325 31.823 0.227 0.000 0.983 56 V HN 0.576 nan 8.190 nan 0.000 0.460 57 V N 4.884 124.897 119.914 0.164 0.000 2.513 57 V HA 0.580 4.700 4.120 -0.000 0.000 0.299 57 V C -0.163 176.109 176.094 0.298 0.000 1.035 57 V CA -0.658 61.752 62.300 0.185 0.000 0.889 57 V CB 1.669 33.601 31.823 0.181 0.000 0.988 57 V HN 1.017 nan 8.190 nan 0.000 0.440 58 E N 3.046 123.367 120.200 0.202 0.000 2.222 58 E HA 0.659 5.009 4.350 -0.000 0.000 0.267 58 E C -1.865 174.839 176.600 0.174 0.000 0.884 58 E CA -0.480 56.042 56.400 0.202 0.000 0.764 58 E CB 2.350 32.117 29.700 0.113 0.000 1.169 58 E HN 0.450 nan 8.360 nan 0.000 0.413 59 V N 4.984 125.034 119.914 0.227 0.000 2.459 59 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 59 V C -0.130 176.027 176.094 0.105 0.000 1.029 59 V CA -0.788 61.587 62.300 0.125 0.000 0.874 59 V CB 1.606 33.488 31.823 0.098 0.000 0.985 59 V HN 0.725 nan 8.190 nan 0.000 0.438 60 M N 3.801 123.430 119.600 0.048 0.000 2.336 60 M HA 0.562 5.042 4.480 -0.000 0.000 0.342 60 M C -0.334 175.998 176.300 0.052 0.000 1.128 60 M CA -0.301 55.030 55.300 0.051 0.000 1.016 60 M CB 1.304 33.923 32.600 0.033 0.000 1.665 60 M HN 0.623 nan 8.290 nan 0.000 0.445 61 E N 1.358 121.596 120.200 0.064 0.000 3.386 61 E HA 0.516 4.866 4.350 -0.000 0.000 0.236 61 E C 0.551 177.178 176.600 0.046 0.000 1.227 61 E CA -0.270 56.167 56.400 0.062 0.000 0.970 61 E CB 0.790 30.543 29.700 0.088 0.000 1.343 61 E HN 1.047 nan 8.360 nan 0.000 0.397 62 G N 1.737 110.559 108.800 0.036 0.000 2.848 62 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.246 62 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.246 62 G C 0.804 175.721 174.900 0.028 0.000 1.374 62 G CA 0.164 45.281 45.100 0.029 0.000 0.982 62 G HN 0.603 nan 8.290 nan 0.000 0.563 63 S N 0.468 116.184 115.700 0.027 0.000 2.578 63 S HA 0.334 4.804 4.470 -0.000 0.000 0.231 63 S C 0.465 175.084 174.600 0.030 0.000 0.994 63 S CA 0.865 59.081 58.200 0.026 0.000 0.956 63 S CB 0.191 63.404 63.200 0.020 0.000 0.870 63 S HN 0.798 nan 8.310 nan 0.000 0.494 64 N N 3.458 122.180 118.700 0.037 0.000 2.475 64 N HA 0.285 5.025 4.740 -0.000 0.000 0.267 64 N C -0.879 174.665 175.510 0.057 0.000 1.169 64 N CA 0.527 53.603 53.050 0.043 0.000 0.947 64 N CB 1.186 39.703 38.487 0.049 0.000 1.061 64 N HN 0.563 nan 8.380 nan 0.000 0.466 65 S N 0.592 116.321 115.700 0.050 0.000 2.603 65 S HA 0.651 5.121 4.470 -0.000 0.000 0.274 65 S C -0.757 173.860 174.600 0.028 0.000 1.168 65 S CA -1.000 57.237 58.200 0.061 0.000 0.963 65 S CB 0.969 64.201 63.200 0.053 0.000 1.078 65 S HN 0.666 nan 8.310 nan 0.000 0.477 66 K N 1.043 121.463 120.400 0.032 0.000 2.339 66 K HA 0.853 5.173 4.320 -0.000 0.000 0.264 66 K C 0.044 176.514 176.600 -0.217 0.000 0.986 66 K CA -0.416 55.789 56.287 -0.136 0.000 0.866 66 K CB 0.459 32.828 32.500 -0.219 0.000 1.103 66 K HN 1.326 nan 8.250 nan 0.000 0.441 67 K N 1.313 121.592 120.400 -0.202 0.000 2.202 67 K HA 0.830 5.150 4.320 -0.000 0.000 0.264 67 K C -0.694 175.712 176.600 -0.324 0.000 1.010 67 K CA -0.065 56.169 56.287 -0.089 0.000 0.940 67 K CB 0.102 32.609 32.500 0.011 0.000 0.983 67 K HN 0.603 nan 8.250 nan 0.000 0.475 68 F N -0.219 119.823 119.950 0.153 0.000 2.578 68 F HA 0.532 5.059 4.527 0.000 0.000 0.311 68 F C -0.380 175.545 175.800 0.208 0.000 1.094 68 F CA -1.137 56.961 58.000 0.163 0.000 0.923 68 F CB 1.871 40.969 39.000 0.163 0.000 1.230 68 F HN 0.571 nan 8.300 nan 0.000 0.450 69 F N 3.549 123.644 119.950 0.242 0.000 2.379 69 F HA 0.728 5.254 4.527 -0.000 0.000 0.332 69 F C -0.583 175.331 175.800 0.189 0.000 1.096 69 F CA -0.823 57.281 58.000 0.174 0.000 1.105 69 F CB 0.658 39.722 39.000 0.106 0.000 1.189 69 F HN 0.277 nan 8.300 nan 0.000 0.515 70 I N 3.433 123.643 120.570 -0.600 0.000 2.686 70 I HA 0.127 4.297 4.170 -0.000 0.000 0.295 70 I C 0.700 176.607 176.117 -0.350 0.000 1.114 70 I CA -0.405 60.725 61.300 -0.284 0.000 1.038 70 I CB 2.540 40.461 38.000 -0.131 0.000 1.238 70 I HN 0.713 nan 8.210 nan 0.000 0.420 71 S N 3.439 119.081 115.700 -0.096 0.000 2.447 71 S HA 0.196 4.666 4.470 -0.000 0.000 0.233 71 S C 0.872 175.429 174.600 -0.071 0.000 1.006 71 S CA 0.452 58.631 58.200 -0.035 0.000 0.957 71 S CB -0.206 63.016 63.200 0.037 0.000 0.773 71 S HN 1.279 nan 8.310 nan 0.000 0.507 72 G N -1.159 107.576 108.800 -0.109 0.000 2.587 72 G HA2 0.477 4.437 3.960 -0.000 0.000 0.686 72 G HA3 0.477 4.437 3.960 -0.000 0.000 0.686 72 G C -0.112 174.737 174.900 -0.086 0.000 1.236 72 G CA -0.612 44.418 45.100 -0.117 0.000 0.820 72 G HN 1.466 nan 8.290 nan 0.000 0.645 73 G N -1.012 107.708 108.800 -0.132 0.000 2.600 73 G HA2 0.621 4.581 3.960 -0.000 0.000 0.072 73 G HA3 0.621 4.581 3.960 -0.000 0.000 0.072 73 G C -1.371 173.407 174.900 -0.203 0.000 1.051 73 G CA 0.263 45.321 45.100 -0.069 0.000 1.230 73 G HN 1.469 nan 8.290 nan 0.000 0.547 74 F N 1.036 120.931 119.950 -0.092 0.000 2.596 74 F HA 0.734 5.262 4.527 0.000 0.000 0.311 74 F C 0.122 175.843 175.800 -0.132 0.000 1.116 74 F CA -0.115 57.828 58.000 -0.095 0.000 0.957 74 F CB 2.623 41.580 39.000 -0.072 0.000 1.250 74 F HN 0.728 nan 8.300 nan 0.000 0.444 75 A N 1.519 124.375 122.820 0.061 0.000 2.350 75 A HA 0.837 5.157 4.320 -0.000 0.000 0.324 75 A C -0.775 176.818 177.584 0.015 0.000 1.118 75 A CA -0.590 51.425 52.037 -0.036 0.000 0.783 75 A CB 1.242 20.160 19.000 -0.136 0.000 1.236 75 A HN 0.712 nan 8.150 nan 0.000 0.457 76 T N -0.595 113.939 114.554 -0.034 0.000 2.949 76 T HA 0.553 4.903 4.350 -0.000 0.000 0.300 76 T C -0.729 173.932 174.700 -0.064 0.000 0.988 76 T CA -0.531 61.552 62.100 -0.030 0.000 0.993 76 T CB 0.617 69.473 68.868 -0.020 0.000 0.984 76 T HN 0.626 nan 8.240 nan 0.000 0.442 77 V N 4.674 124.546 119.914 -0.071 0.000 2.488 77 V HA 0.319 4.439 4.120 -0.000 0.000 0.277 77 V C 0.441 176.525 176.094 -0.017 0.000 1.046 77 V CA -0.624 61.637 62.300 -0.065 0.000 0.986 77 V CB 0.877 32.647 31.823 -0.089 0.000 0.989 77 V HN 0.840 nan 8.190 nan 0.000 0.475 78 Q N 6.699 126.490 119.800 -0.016 0.000 2.256 78 Q HA 0.316 4.656 4.340 -0.000 0.000 0.232 78 Q C -1.452 174.552 176.000 0.006 0.000 0.965 78 Q CA -2.033 53.766 55.803 -0.007 0.000 0.908 78 Q CB 0.784 29.514 28.738 -0.014 0.000 1.209 78 Q HN 0.391 nan 8.270 nan 0.000 0.489 79 P HA -0.178 nan 4.420 nan 0.000 0.219 79 P C 0.041 177.345 177.300 0.007 0.000 1.146 79 P CA 1.524 64.628 63.100 0.007 0.000 0.808 79 P CB 0.095 31.796 31.700 0.002 0.000 0.779 80 D N -2.398 118.004 120.400 0.003 0.000 2.370 80 D HA 0.147 4.787 4.640 -0.000 0.000 0.230 80 D C 0.327 176.630 176.300 0.006 0.000 1.143 80 D CA -0.418 53.585 54.000 0.004 0.000 0.834 80 D CB -0.197 40.604 40.800 0.001 0.000 0.944 80 D HN -0.190 nan 8.370 nan 0.000 0.504 81 S N -1.584 114.122 115.700 0.010 0.000 2.929 81 S HA -0.262 4.207 4.470 -0.000 0.000 0.271 81 S C 0.361 174.961 174.600 -0.000 0.000 1.295 81 S CA 0.556 58.765 58.200 0.015 0.000 1.277 81 S CB -1.506 61.704 63.200 0.017 0.000 1.557 81 S HN 0.656 nan 8.310 nan 0.000 0.666 82 Q N 0.186 119.981 119.800 -0.009 0.000 2.352 82 Q HA 0.449 4.789 4.340 -0.000 0.000 0.260 82 Q C -0.301 175.673 176.000 -0.043 0.000 0.976 82 Q CA 0.016 55.806 55.803 -0.021 0.000 0.881 82 Q CB 0.580 29.309 28.738 -0.016 0.000 1.235 82 Q HN 0.352 nan 8.270 nan 0.000 0.419 83 L N 2.498 123.682 121.223 -0.064 0.000 2.317 83 L HA 0.379 4.719 4.340 -0.000 0.000 0.281 83 L C -1.435 175.376 176.870 -0.098 0.000 1.024 83 L CA -0.319 54.460 54.840 -0.102 0.000 0.810 83 L CB 1.525 43.497 42.059 -0.145 0.000 1.240 83 L HN 0.722 nan 8.230 nan 0.000 0.427 84 C N 5.002 124.238 119.300 -0.107 0.000 2.437 84 C HA 0.529 4.989 4.460 -0.000 0.000 0.307 84 C C -0.244 174.659 174.990 -0.145 0.000 1.093 84 C CA -1.130 57.830 59.018 -0.096 0.000 1.463 84 C CB 0.312 28.017 27.740 -0.058 0.000 1.926 84 C HN 0.507 nan 8.230 nan 0.000 0.420 85 V N 3.735 123.497 119.914 -0.253 0.000 2.383 85 V HA 0.643 4.763 4.120 -0.000 0.000 0.275 85 V C 0.522 176.449 176.094 -0.278 0.000 1.036 85 V CA 0.148 62.203 62.300 -0.408 0.000 0.889 85 V CB 1.503 32.776 31.823 -0.917 0.000 0.985 85 V HN 0.896 nan 8.190 nan 0.000 0.459 86 T N 2.257 116.726 114.554 -0.140 0.000 2.890 86 T HA 0.860 5.210 4.350 -0.000 0.000 0.295 86 T C -0.573 174.129 174.700 0.004 0.000 0.993 86 T CA -0.186 61.902 62.100 -0.020 0.000 0.979 86 T CB 1.585 70.462 68.868 0.015 0.000 0.967 86 T HN 1.047 nan 8.240 nan 0.000 0.441 87 A N 3.298 126.140 122.820 0.037 0.000 2.530 87 A HA 0.858 5.178 4.320 -0.000 0.000 0.288 87 A C 0.570 178.179 177.584 0.040 0.000 1.172 87 A CA -1.136 50.921 52.037 0.034 0.000 0.733 87 A CB 0.846 19.859 19.000 0.021 0.000 1.320 87 A HN 0.747 nan 8.150 nan 0.000 0.419 88 I N -0.279 120.318 120.570 0.046 0.000 2.206 88 I HA 0.040 4.210 4.170 -0.000 0.000 0.239 88 I C 0.377 176.560 176.117 0.110 0.000 1.078 88 I CA 0.934 62.274 61.300 0.067 0.000 1.367 88 I CB -0.026 38.029 38.000 0.090 0.000 1.078 88 I HN 0.431 nan 8.210 nan 0.000 0.413 89 E N 1.376 121.663 120.200 0.145 0.000 2.183 89 E HA 0.670 5.020 4.350 -0.000 0.000 0.271 89 E C -0.728 175.969 176.600 0.163 0.000 0.919 89 E CA -0.358 56.175 56.400 0.221 0.000 0.781 89 E CB 2.202 32.024 29.700 0.203 0.000 1.140 89 E HN 0.235 nan 8.360 nan 0.000 0.402 93 L N 0.053 121.269 121.223 -0.010 0.000 2.814 93 L HA 0.390 4.730 4.340 -0.000 0.000 0.182 93 L C 1.647 178.517 176.870 -0.000 0.000 1.386 93 L CA 1.026 55.892 54.840 0.044 0.000 1.190 93 L CB -1.466 40.619 42.059 0.044 0.000 1.399 93 L HN 0.649 nan 8.230 nan 0.000 0.685 94 E N 0.487 120.674 120.200 -0.021 0.000 2.435 94 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 94 E C 2.207 178.790 176.600 -0.028 0.000 1.029 94 E CA 1.065 57.446 56.400 -0.032 0.000 0.865 94 E CB 0.045 29.726 29.700 -0.032 0.000 0.833 94 E HN 0.828 nan 8.360 nan 0.000 0.510 95 S N -0.857 114.827 115.700 -0.027 0.000 2.522 95 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 95 S C 1.424 176.015 174.600 -0.015 0.000 0.986 95 S CA 0.539 58.724 58.200 -0.025 0.000 0.929 95 S CB -0.362 62.817 63.200 -0.035 0.000 0.769 95 S HN 0.314 nan 8.310 nan 0.000 0.529 96 F N 2.580 122.527 119.950 -0.006 0.000 2.243 96 F HA 0.665 5.192 4.527 -0.000 0.000 0.205 96 F C 1.694 177.493 175.800 -0.001 0.000 1.141 96 F CA -0.431 57.574 58.000 0.008 0.000 1.193 96 F CB -1.060 37.962 39.000 0.037 0.000 1.576 96 F HN 0.456 nan 8.300 nan 0.000 0.484 100 N N 0.677 119.364 118.700 -0.022 0.000 2.416 100 N HA 0.382 5.122 4.740 -0.000 0.000 0.177 100 N C 2.396 177.896 175.510 -0.017 0.000 1.036 100 N CA 2.450 55.490 53.050 -0.017 0.000 0.901 100 N CB -0.656 37.822 38.487 -0.014 0.000 0.976 100 N HN 1.412 nan 8.380 nan 0.000 0.444 101 I N 0.418 120.976 120.570 -0.020 0.000 2.226 101 I HA 0.096 4.266 4.170 -0.000 0.000 0.245 101 I C 2.822 178.928 176.117 -0.019 0.000 1.100 101 I CA 2.669 63.958 61.300 -0.019 0.000 1.374 101 I CB -1.777 36.210 38.000 -0.022 0.000 1.057 101 I HN 0.777 nan 8.210 nan 0.000 0.413 102 K N 0.802 121.186 120.400 -0.026 0.000 2.314 102 K HA 0.085 4.405 4.320 -0.000 0.000 0.198 102 K C 2.033 178.622 176.600 -0.017 0.000 1.045 102 K CA 1.537 57.809 56.287 -0.025 0.000 0.988 102 K CB -2.123 30.352 32.500 -0.042 0.000 0.783 102 K HN 1.025 nan 8.250 nan 0.000 0.484 103 N N 0.507 119.197 118.700 -0.017 0.000 2.250 103 N HA 0.166 4.906 4.740 -0.000 0.000 0.181 103 N C 2.269 177.774 175.510 -0.008 0.000 1.017 103 N CA 1.610 54.652 53.050 -0.012 0.000 0.866 103 N CB -0.801 37.679 38.487 -0.012 0.000 0.985 103 N HN 0.685 nan 8.380 nan 0.000 0.429 104 L N -0.404 120.814 121.223 -0.007 0.000 2.622 104 L HA 0.675 5.015 4.340 -0.000 0.000 0.233 104 L C 2.742 179.611 176.870 -0.002 0.000 1.156 104 L CA 1.762 56.599 54.840 -0.005 0.000 0.866 104 L CB -1.726 40.330 42.059 -0.005 0.000 0.980 104 L HN 0.855 nan 8.230 nan 0.000 0.448 105 L N -3.165 118.056 121.223 -0.002 0.000 2.575 105 L HA 0.760 5.100 4.340 -0.000 0.000 0.228 105 L C 2.605 179.476 176.870 0.003 0.000 1.075 105 L CA 1.525 56.366 54.840 0.001 0.000 0.867 105 L CB -1.020 41.041 42.059 0.003 0.000 1.097 105 L HN 0.607 nan 8.230 nan 0.000 0.485 106 A N 0.013 122.833 122.820 0.000 0.000 1.975 106 A HA 0.227 4.547 4.320 -0.000 0.000 0.215 106 A C 2.246 179.831 177.584 0.002 0.000 1.170 106 A CA 1.695 53.733 52.037 0.001 0.000 0.656 106 A CB -0.459 18.540 19.000 -0.002 0.000 0.821 106 A HN 0.897 nan 8.150 nan 0.000 0.449 107 E N -0.394 119.806 120.200 0.000 0.000 2.216 107 E HA 0.270 4.620 4.350 -0.000 0.000 0.192 107 E C 2.017 178.619 176.600 0.002 0.000 0.988 107 E CA 1.217 57.617 56.400 0.001 0.000 0.834 107 E CB -0.873 28.827 29.700 -0.000 0.000 0.772 107 E HN 0.881 nan 8.360 nan 0.000 0.479 108 A N 0.357 123.178 122.820 0.002 0.000 2.121 108 A HA 0.219 4.539 4.320 -0.000 0.000 0.218 108 A C 2.513 180.100 177.584 0.005 0.000 1.154 108 A CA 2.232 54.271 52.037 0.003 0.000 0.679 108 A CB -0.469 18.533 19.000 0.003 0.000 0.795 108 A HN 0.600 nan 8.150 nan 0.000 0.458 109 K N -0.654 119.749 120.400 0.006 0.000 2.128 109 K HA 0.164 4.483 4.320 -0.000 0.000 0.202 109 K C 2.355 178.959 176.600 0.006 0.000 1.050 109 K CA 1.745 58.036 56.287 0.007 0.000 0.966 109 K CB -1.231 31.274 32.500 0.009 0.000 0.759 109 K HN 0.624 nan 8.250 nan 0.000 0.454 110 K N 0.613 121.016 120.400 0.005 0.000 2.097 110 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 110 K C 2.213 178.815 176.600 0.004 0.000 1.049 110 K CA 2.052 58.342 56.287 0.005 0.000 0.933 110 K CB -1.896 30.606 32.500 0.004 0.000 0.717 110 K HN 0.791 nan 8.250 nan 0.000 0.442 111 N N 0.104 118.807 118.700 0.004 0.000 2.467 111 N HA 0.339 5.079 4.740 -0.000 0.000 0.184 111 N C 2.032 177.544 175.510 0.004 0.000 1.106 111 N CA 1.169 54.221 53.050 0.003 0.000 0.892 111 N CB -0.358 38.130 38.487 0.003 0.000 0.969 111 N HN 0.616 nan 8.380 nan 0.000 0.454 112 V N -1.334 118.583 119.914 0.005 0.000 3.354 112 V HA 0.433 4.553 4.120 -0.000 0.000 0.258 112 V C 2.664 178.761 176.094 0.006 0.000 1.159 112 V CA 1.762 64.065 62.300 0.005 0.000 1.125 112 V CB -0.868 30.959 31.823 0.006 0.000 0.774 112 V HN 0.605 nan 8.190 nan 0.000 0.464 113 S N 0.747 116.451 115.700 0.006 0.000 2.383 113 S HA 0.039 4.509 4.470 -0.000 0.000 0.227 113 S C 2.140 176.743 174.600 0.005 0.000 1.026 113 S CA 1.842 60.045 58.200 0.006 0.000 0.981 113 S CB -0.483 62.720 63.200 0.006 0.000 0.818 113 S HN 1.090 nan 8.310 nan 0.000 0.472 114 S N -0.425 115.278 115.700 0.004 0.000 2.650 114 S HA 0.641 5.111 4.470 -0.000 0.000 0.219 114 S C 0.909 175.511 174.600 0.004 0.000 0.960 114 S CA 0.886 59.088 58.200 0.004 0.000 0.925 114 S CB -0.602 62.600 63.200 0.003 0.000 0.775 114 S HN 1.002 nan 8.310 nan 0.000 0.525 119 E N -0.326 119.877 120.200 0.006 0.000 2.204 119 E HA 0.287 4.637 4.350 -0.000 0.000 0.194 119 E C 2.078 178.683 176.600 0.007 0.000 0.989 119 E CA 2.221 58.626 56.400 0.007 0.000 0.824 119 E CB -0.493 29.211 29.700 0.007 0.000 0.756 119 E HN 1.813 nan 8.360 nan 0.000 0.477 120 A N 0.314 123.138 122.820 0.007 0.000 2.216 120 A HA 0.373 4.693 4.320 -0.000 0.000 0.214 120 A C 2.594 180.182 177.584 0.008 0.000 1.160 120 A CA 1.590 53.631 52.037 0.007 0.000 0.725 120 A CB -0.457 18.546 19.000 0.006 0.000 0.784 120 A HN 0.790 nan 8.150 nan 0.000 0.472 121 A N -0.420 122.405 122.820 0.008 0.000 1.840 121 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 121 A C 2.166 179.756 177.584 0.010 0.000 1.198 121 A CA 2.001 54.043 52.037 0.008 0.000 0.608 121 A CB -0.939 18.066 19.000 0.008 0.000 0.839 121 A HN 0.674 nan 8.150 nan 0.000 0.443 122 E N -0.408 119.798 120.200 0.011 0.000 2.107 122 E HA 0.156 4.506 4.350 -0.000 0.000 0.191 122 E C 2.219 178.828 176.600 0.014 0.000 0.982 122 E CA 1.642 58.050 56.400 0.013 0.000 0.809 122 E CB -1.068 28.640 29.700 0.014 0.000 0.756 122 E HN 0.954 nan 8.360 nan 0.000 0.459 123 A N 0.750 123.577 122.820 0.012 0.000 1.972 123 A HA 0.289 4.609 4.320 -0.000 0.000 0.219 123 A C 2.739 180.330 177.584 0.012 0.000 1.169 123 A CA 2.109 54.153 52.037 0.012 0.000 0.635 123 A CB -0.491 18.515 19.000 0.010 0.000 0.810 123 A HN 0.928 nan 8.150 nan 0.000 0.446 124 A N -0.343 122.483 122.820 0.011 0.000 1.970 124 A HA 0.226 4.546 4.320 -0.000 0.000 0.216 124 A C 2.276 179.867 177.584 0.013 0.000 1.170 124 A CA 1.584 53.628 52.037 0.011 0.000 0.645 124 A CB -0.939 18.067 19.000 0.009 0.000 0.816 124 A HN 1.123 nan 8.150 nan 0.000 0.447 125 I N -1.072 119.506 120.570 0.014 0.000 2.546 125 I HA 0.070 4.239 4.170 -0.000 0.000 0.255 125 I C 2.706 178.836 176.117 0.022 0.000 1.163 125 I CA 2.260 63.569 61.300 0.016 0.000 1.457 125 I CB -2.106 35.903 38.000 0.015 0.000 1.092 125 I HN 0.635 nan 8.210 nan 0.000 0.434 126 Q N 0.272 120.085 119.800 0.022 0.000 2.170 126 Q HA -0.021 4.319 4.340 -0.000 0.000 0.203 126 Q C 2.527 178.543 176.000 0.027 0.000 0.976 126 Q CA 2.669 58.488 55.803 0.027 0.000 0.858 126 Q CB -1.721 27.030 28.738 0.023 0.000 0.907 126 Q HN 1.617 nan 8.270 nan 0.000 0.433 127 V N 0.098 120.025 119.914 0.021 0.000 2.515 127 V HA 0.049 4.169 4.120 -0.000 0.000 0.250 127 V C 2.287 178.394 176.094 0.023 0.000 1.058 127 V CA 2.726 65.037 62.300 0.018 0.000 1.064 127 V CB -1.278 30.553 31.823 0.013 0.000 0.675 127 V HN 0.704 nan 8.190 nan 0.000 0.461 128 E N -0.096 120.119 120.200 0.025 0.000 2.285 128 E HA 0.205 4.555 4.350 -0.000 0.000 0.194 128 E C 2.148 178.774 176.600 0.045 0.000 0.997 128 E CA 1.658 58.075 56.400 0.029 0.000 0.845 128 E CB -0.810 28.903 29.700 0.022 0.000 0.782 128 E HN 1.242 nan 8.360 nan 0.000 0.491 129 V N 0.217 120.163 119.914 0.054 0.000 2.535 129 V HA 0.305 4.425 4.120 -0.000 0.000 0.246 129 V C 2.996 179.140 176.094 0.083 0.000 1.045 129 V CA 2.152 64.504 62.300 0.088 0.000 1.058 129 V CB -0.654 31.225 31.823 0.093 0.000 0.689 129 V HN 0.647 nan 8.190 nan 0.000 0.461 130 L N 0.137 121.388 121.223 0.047 0.000 1.988 130 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 130 L C 2.675 179.551 176.870 0.011 0.000 1.071 130 L CA 3.237 58.090 54.840 0.021 0.000 0.744 130 L CB -1.860 40.207 42.059 0.013 0.000 0.893 130 L HN 0.690 nan 8.230 nan 0.000 0.433 131 E N 0.459 120.669 120.200 0.017 0.000 2.409 131 E HA -0.082 4.268 4.350 -0.000 0.000 0.198 131 E C 1.901 178.514 176.600 0.022 0.000 1.024 131 E CA 1.935 58.342 56.400 0.012 0.000 0.861 131 E CB -1.866 27.841 29.700 0.013 0.000 0.788 131 E HN 1.012 nan 8.360 nan 0.000 0.521 132 N N -0.112 118.615 118.700 0.045 0.000 2.220 132 N HA 0.210 4.950 4.740 -0.000 0.000 0.182 132 N C 2.518 178.072 175.510 0.073 0.000 1.023 132 N CA 2.117 55.212 53.050 0.076 0.000 0.856 132 N CB -0.962 37.594 38.487 0.116 0.000 0.997 132 N HN 0.893 nan 8.380 nan 0.000 0.429 133 L N 0.082 121.325 121.223 0.033 0.000 2.083 133 L HA 0.122 4.462 4.340 -0.000 0.000 0.209 133 L C 2.975 179.757 176.870 -0.146 0.000 1.083 133 L CA 2.830 57.565 54.840 -0.175 0.000 0.752 133 L CB -2.200 39.685 42.059 -0.290 0.000 0.899 133 L HN 0.828 nan 8.230 nan 0.000 0.433 134 Q N -0.339 119.419 119.800 -0.071 0.000 2.364 134 Q HA 0.085 4.425 4.340 -0.000 0.000 0.209 134 Q C 2.072 178.051 176.000 -0.035 0.000 0.977 134 Q CA 1.806 57.577 55.803 -0.053 0.000 0.885 134 Q CB -1.395 27.326 28.738 -0.029 0.000 0.941 134 Q HN 1.367 nan 8.270 nan 0.000 0.464 135 S N -0.899 114.790 115.700 -0.018 0.000 2.667 135 S HA 0.627 5.097 4.470 -0.000 0.000 0.251 135 S C 0.506 175.107 174.600 0.000 0.000 1.075 135 S CA 0.504 58.704 58.200 -0.000 0.000 1.130 135 S CB -1.089 62.123 63.200 0.020 0.000 0.795 135 S HN 1.472 nan 8.310 nan 0.000 0.462 136 V N 0.000 119.895 119.914 -0.031 0.000 2.409 136 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 136 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 136 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 136 V HN 0.000 nan 8.190 nan 0.000 0.556