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 2o89_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIVKVTDADF DSKVESGVQL VDFWATWCGT SKMIAPVLEE LAADYEGKAD DATA SEQUENCE ILKLDVDENP STAAKYEVMS IPTLIVFKDG QPVDKVVGFQ PKENLAEVLD DATA SEQUENCE KHL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.560 177.584 -0.040 0.000 1.274 2 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 3 I N 1.989 122.526 120.570 -0.056 0.000 2.321 3 I HA 0.470 4.639 4.170 -0.001 0.000 0.291 3 I C -0.117 175.963 176.117 -0.061 0.000 0.998 3 I CA -0.753 60.507 61.300 -0.068 0.000 1.227 3 I CB 1.791 39.730 38.000 -0.100 0.000 1.368 3 I HN 0.191 nan 8.210 nan 0.000 0.466 4 V N 6.644 126.525 119.914 -0.055 0.000 2.461 4 V HA 0.175 4.294 4.120 -0.001 0.000 0.275 4 V C 0.394 176.465 176.094 -0.038 0.000 1.047 4 V CA -0.256 62.017 62.300 -0.045 0.000 0.955 4 V CB 1.423 33.217 31.823 -0.048 0.000 0.988 4 V HN 0.734 nan 8.190 nan 0.000 0.471 5 K N 5.329 125.722 120.400 -0.012 0.000 2.382 5 K HA 0.471 4.790 4.320 -0.001 0.000 0.275 5 K C -0.802 175.805 176.600 0.012 0.000 1.009 5 K CA 0.429 56.731 56.287 0.025 0.000 0.970 5 K CB 1.031 33.562 32.500 0.051 0.000 0.934 5 K HN 1.280 nan 8.250 nan 0.000 0.479 6 V N 2.999 122.931 119.914 0.029 0.000 3.049 6 V HA 0.758 4.877 4.120 -0.001 0.000 0.309 6 V C -0.384 175.753 176.094 0.072 0.000 1.148 6 V CA 0.309 62.629 62.300 0.032 0.000 0.990 6 V CB 2.549 34.371 31.823 -0.001 0.000 1.039 6 V HN 1.323 nan 8.190 nan 0.000 0.430 7 T N 0.500 115.107 114.554 0.089 0.000 2.831 7 T HA 0.449 4.798 4.350 -0.001 0.000 0.287 7 T C 0.384 175.144 174.700 0.100 0.000 1.070 7 T CA -0.276 61.867 62.100 0.072 0.000 1.010 7 T CB 1.553 70.447 68.868 0.042 0.000 1.264 7 T HN 0.528 nan 8.240 nan 0.000 0.532 8 D N 0.395 120.823 120.400 0.047 0.000 2.149 8 D HA -0.075 4.564 4.640 -0.001 0.000 0.198 8 D C 2.266 178.611 176.300 0.075 0.000 0.990 8 D CA 1.666 55.690 54.000 0.040 0.000 0.839 8 D CB -0.552 40.254 40.800 0.010 0.000 0.948 8 D HN 0.713 nan 8.370 nan 0.000 0.460 9 A N 1.472 124.328 122.820 0.060 0.000 1.933 9 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 9 A C 1.510 179.133 177.584 0.064 0.000 1.175 9 A CA 1.887 53.956 52.037 0.053 0.000 0.628 9 A CB -0.072 18.949 19.000 0.034 0.000 0.814 9 A HN 0.290 nan 8.150 nan 0.000 0.444 10 D N -2.787 117.659 120.400 0.077 0.000 2.513 10 D HA 0.068 4.707 4.640 -0.001 0.000 0.222 10 D C 1.016 177.351 176.300 0.059 0.000 1.210 10 D CA -0.431 53.600 54.000 0.052 0.000 0.825 10 D CB -0.609 40.201 40.800 0.016 0.000 1.037 10 D HN 0.244 nan 8.370 nan 0.000 0.506 11 F N 2.672 122.598 119.950 -0.039 0.000 2.026 11 F HA -0.211 4.314 4.527 -0.004 0.000 0.296 11 F C 1.679 177.435 175.800 -0.073 0.000 1.133 11 F CA 1.912 59.869 58.000 -0.071 0.000 1.188 11 F CB -0.082 38.898 39.000 -0.033 0.000 0.968 11 F HN -0.174 nan 8.300 nan 0.000 0.476 12 D N -0.360 120.134 120.400 0.157 0.000 2.190 12 D HA -0.196 4.443 4.640 -0.001 0.000 0.200 12 D C 2.422 178.694 176.300 -0.046 0.000 0.992 12 D CA 1.795 55.831 54.000 0.059 0.000 0.854 12 D CB -0.530 40.340 40.800 0.116 0.000 0.936 12 D HN 0.449 nan 8.370 nan 0.000 0.462 13 S N -0.074 115.597 115.700 -0.047 0.000 2.425 13 S HA -0.019 4.450 4.470 -0.001 0.000 0.225 13 S C 1.763 176.295 174.600 -0.113 0.000 1.024 13 S CA 0.322 58.486 58.200 -0.059 0.000 0.951 13 S CB 0.197 63.378 63.200 -0.032 0.000 0.796 13 S HN 0.002 nan 8.310 nan 0.000 0.498 14 K N 1.157 121.451 120.400 -0.176 0.000 2.007 14 K HA 0.207 4.526 4.320 -0.001 0.000 0.206 14 K C 0.453 176.864 176.600 -0.315 0.000 1.047 14 K CA 0.648 56.798 56.287 -0.227 0.000 0.937 14 K CB -0.627 31.719 32.500 -0.257 0.000 0.718 14 K HN 0.295 nan 8.250 nan 0.000 0.438 15 V N 2.706 122.309 119.914 -0.517 0.000 2.322 15 V HA 0.087 4.206 4.120 -0.001 0.000 0.258 15 V C 0.975 176.885 176.094 -0.305 0.000 1.074 15 V CA 0.183 62.140 62.300 -0.571 0.000 0.909 15 V CB 0.703 31.810 31.823 -1.194 0.000 1.090 15 V HN 0.412 nan 8.190 nan 0.000 0.486 16 E N 3.441 123.543 120.200 -0.162 0.000 2.629 16 E HA 0.105 4.454 4.350 -0.001 0.000 0.196 16 E C 0.285 176.869 176.600 -0.027 0.000 0.977 16 E CA 0.498 56.858 56.400 -0.066 0.000 1.663 16 E CB 1.087 30.751 29.700 -0.059 0.000 2.258 16 E HN 0.671 nan 8.360 nan 0.000 1.079 17 S N -0.145 115.532 115.700 -0.038 0.000 2.548 17 S HA 0.751 5.220 4.470 -0.001 0.000 0.276 17 S C 0.414 175.008 174.600 -0.010 0.000 1.129 17 S CA -0.242 57.951 58.200 -0.013 0.000 0.931 17 S CB 1.865 65.058 63.200 -0.012 0.000 1.068 17 S HN 0.664 nan 8.310 nan 0.000 0.480 18 G N 0.847 109.653 108.800 0.009 0.000 2.584 18 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.229 18 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.229 18 G C -0.935 173.979 174.900 0.024 0.000 1.320 18 G CA -0.381 44.728 45.100 0.016 0.000 0.891 18 G HN 1.700 nan 8.290 nan 0.000 0.573 19 V N 1.269 121.199 119.914 0.027 0.000 2.398 19 V HA 0.675 4.794 4.120 -0.001 0.000 0.286 19 V C 0.104 176.207 176.094 0.015 0.000 1.026 19 V CA -0.126 62.193 62.300 0.032 0.000 0.868 19 V CB 1.381 33.234 31.823 0.050 0.000 0.982 19 V HN 0.777 nan 8.190 nan 0.000 0.443 20 Q N 3.135 122.952 119.800 0.028 0.000 2.375 20 Q HA 0.672 5.011 4.340 -0.001 0.000 0.271 20 Q C -1.219 174.815 176.000 0.055 0.000 1.074 20 Q CA -0.486 55.315 55.803 -0.003 0.000 0.808 20 Q CB 2.633 31.316 28.738 -0.093 0.000 1.327 20 Q HN 0.649 nan 8.270 nan 0.000 0.441 21 L N 2.355 123.584 121.223 0.011 0.000 2.294 21 L HA 0.608 4.947 4.340 -0.001 0.000 0.283 21 L C -1.544 175.351 176.870 0.041 0.000 1.015 21 L CA -0.579 54.283 54.840 0.036 0.000 0.831 21 L CB 1.365 43.403 42.059 -0.035 0.000 1.217 21 L HN 0.486 nan 8.230 nan 0.000 0.420 22 V N 4.243 124.243 119.914 0.142 0.000 2.370 22 V HA 0.301 4.420 4.120 -0.001 0.000 0.279 22 V C -0.477 175.672 176.094 0.091 0.000 1.029 22 V CA -0.574 61.760 62.300 0.057 0.000 0.870 22 V CB 1.427 33.291 31.823 0.067 0.000 0.984 22 V HN 0.767 nan 8.190 nan 0.000 0.451 23 D N 4.463 124.862 120.400 -0.001 0.000 2.396 23 D HA 0.330 4.969 4.640 -0.001 0.000 0.225 23 D C -0.681 175.692 176.300 0.122 0.000 1.121 23 D CA -0.266 53.791 54.000 0.095 0.000 0.853 23 D CB 0.409 41.226 40.800 0.027 0.000 1.043 23 D HN 0.275 nan 8.370 nan 0.000 0.500 24 F N 5.521 125.585 119.950 0.189 0.000 2.404 24 F HA 0.308 4.837 4.527 0.003 0.000 0.359 24 F C 0.270 176.180 175.800 0.183 0.000 1.134 24 F CA -0.696 57.404 58.000 0.167 0.000 1.160 24 F CB 0.173 39.231 39.000 0.097 0.000 1.186 24 F HN 0.334 nan 8.300 nan 0.000 0.526 25 W N 2.118 123.433 121.300 0.024 0.000 3.164 25 W HA 0.929 5.587 4.660 -0.004 0.000 0.325 25 W C -1.644 174.764 176.519 -0.185 0.000 1.228 25 W CA -2.025 55.269 57.345 -0.085 0.000 1.024 25 W CB 1.243 30.643 29.460 -0.100 0.000 1.534 25 W HN 0.543 nan 8.180 nan 0.000 0.614 26 A N 0.432 122.960 122.820 -0.487 0.000 2.589 26 A HA 0.474 4.793 4.320 -0.001 0.000 0.296 26 A C 0.484 177.687 177.584 -0.636 0.000 1.062 26 A CA 0.133 51.593 52.037 -0.960 0.000 0.686 26 A CB 0.935 19.100 19.000 -1.393 0.000 1.282 26 A HN 0.821 nan 8.150 nan 0.000 0.404 27 T N -1.440 112.807 114.554 -0.512 0.000 2.915 27 T HA -0.124 4.225 4.350 -0.001 0.000 0.269 27 T C 1.247 175.924 174.700 -0.037 0.000 1.071 27 T CA 1.832 63.902 62.100 -0.050 0.000 1.132 27 T CB -0.436 68.457 68.868 0.043 0.000 0.878 27 T HN 1.014 nan 8.240 nan 0.000 0.479 28 W N 0.451 121.785 121.300 0.056 0.000 3.180 28 W HA 0.477 5.138 4.660 0.002 0.000 0.254 28 W C 0.213 176.773 176.519 0.069 0.000 1.318 28 W CA -1.280 56.096 57.345 0.052 0.000 1.608 28 W CB -1.120 28.352 29.460 0.021 0.000 1.124 28 W HN 0.232 nan 8.180 nan 0.000 0.694 29 C N 3.136 122.318 119.300 -0.197 0.000 2.251 29 C HA 0.596 5.055 4.460 -0.001 0.000 0.323 29 C C 2.075 177.078 174.990 0.022 0.000 1.241 29 C CA 0.305 59.280 59.018 -0.071 0.000 1.601 29 C CB 0.076 27.598 27.740 -0.363 0.000 2.251 29 C HN 0.474 nan 8.230 nan 0.000 0.488 30 G N 3.759 112.607 108.800 0.079 0.000 2.448 30 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.219 30 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.219 30 G C 1.394 176.322 174.900 0.047 0.000 1.127 30 G CA 1.648 46.783 45.100 0.059 0.000 0.766 30 G HN 0.730 nan 8.290 nan 0.000 0.552 31 T N 1.026 115.616 114.554 0.061 0.000 2.867 31 T HA -0.066 4.283 4.350 -0.001 0.000 0.268 31 T C 2.814 177.580 174.700 0.110 0.000 1.057 31 T CA 1.335 63.486 62.100 0.086 0.000 1.136 31 T CB -0.165 68.772 68.868 0.115 0.000 0.874 31 T HN 0.269 nan 8.240 nan 0.000 0.466 32 S N 1.117 116.864 115.700 0.078 0.000 2.368 32 S HA -0.081 4.388 4.470 -0.001 0.000 0.225 32 S C 2.695 177.312 174.600 0.028 0.000 1.030 32 S CA 1.588 59.835 58.200 0.078 0.000 0.999 32 S CB -0.475 62.808 63.200 0.138 0.000 0.844 32 S HN 0.738 nan 8.310 nan 0.000 0.459 33 K N 0.867 121.283 120.400 0.027 0.000 2.147 33 K HA 0.081 4.400 4.320 -0.001 0.000 0.205 33 K C 1.860 178.467 176.600 0.011 0.000 1.049 33 K CA 1.708 57.992 56.287 -0.006 0.000 0.936 33 K CB -0.816 31.691 32.500 0.012 0.000 0.722 33 K HN 0.343 nan 8.250 nan 0.000 0.446 34 M N 0.689 120.318 119.600 0.050 0.000 2.175 34 M HA 0.131 4.610 4.480 -0.001 0.000 0.264 34 M C 2.051 178.478 176.300 0.212 0.000 1.063 34 M CA 1.318 56.666 55.300 0.080 0.000 1.119 34 M CB -0.069 32.535 32.600 0.006 0.000 1.377 34 M HN 0.538 nan 8.290 nan 0.000 0.415 35 I N -3.348 117.352 120.570 0.216 0.000 3.419 35 I HA 0.218 4.387 4.170 -0.001 0.000 0.286 35 I C 2.010 178.135 176.117 0.013 0.000 1.268 35 I CA 0.633 62.022 61.300 0.149 0.000 1.414 35 I CB -0.842 37.190 38.000 0.054 0.000 1.074 35 I HN 0.105 nan 8.210 nan 0.000 0.457 36 A N 3.461 126.260 122.820 -0.035 0.000 1.884 36 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 36 A C 0.566 178.103 177.584 -0.078 0.000 1.197 36 A CA 2.431 54.399 52.037 -0.116 0.000 0.637 36 A CB -2.244 16.656 19.000 -0.166 0.000 0.827 36 A HN 0.475 nan 8.150 nan 0.000 0.450 37 P HA -0.084 nan 4.420 nan 0.000 0.218 37 P C 1.536 178.828 177.300 -0.012 0.000 1.149 37 P CA 1.551 64.638 63.100 -0.022 0.000 0.817 37 P CB -0.247 31.453 31.700 0.000 0.000 0.785 38 V N 0.362 120.276 119.914 0.001 0.000 2.490 38 V HA -0.190 3.929 4.120 -0.001 0.000 0.250 38 V C 2.772 178.841 176.094 -0.041 0.000 1.061 38 V CA 1.446 63.737 62.300 -0.015 0.000 1.064 38 V CB -1.077 30.722 31.823 -0.041 0.000 0.670 38 V HN 0.043 nan 8.190 nan 0.000 0.461 39 L N -0.550 120.638 121.223 -0.058 0.000 2.179 39 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 39 L C 2.498 179.335 176.870 -0.056 0.000 1.096 39 L CA 1.211 56.010 54.840 -0.070 0.000 0.779 39 L CB -0.526 41.477 42.059 -0.093 0.000 0.922 39 L HN 0.385 nan 8.230 nan 0.000 0.443 40 E N 0.344 120.512 120.200 -0.053 0.000 2.150 40 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 40 E C 2.301 178.890 176.600 -0.017 0.000 0.985 40 E CA 1.285 57.660 56.400 -0.042 0.000 0.814 40 E CB 0.019 29.691 29.700 -0.048 0.000 0.752 40 E HN 0.622 nan 8.360 nan 0.000 0.466 41 E N 1.174 121.368 120.200 -0.009 0.000 2.112 41 E HA -0.075 4.274 4.350 -0.001 0.000 0.190 41 E C 1.849 178.470 176.600 0.035 0.000 0.979 41 E CA 0.698 57.104 56.400 0.010 0.000 0.814 41 E CB -0.658 29.049 29.700 0.011 0.000 0.762 41 E HN 0.098 nan 8.360 nan 0.000 0.460 42 L N 0.545 121.783 121.223 0.025 0.000 2.046 42 L HA 0.135 4.474 4.340 -0.001 0.000 0.208 42 L C 2.788 179.721 176.870 0.106 0.000 1.077 42 L CA 2.158 57.032 54.840 0.057 0.000 0.747 42 L CB -0.643 41.394 42.059 -0.038 0.000 0.896 42 L HN 0.322 nan 8.230 nan 0.000 0.432 43 A N -0.681 122.162 122.820 0.038 0.000 1.978 43 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 43 A C 2.404 180.033 177.584 0.075 0.000 1.170 43 A CA 1.770 53.833 52.037 0.044 0.000 0.636 43 A CB -1.000 17.998 19.000 -0.004 0.000 0.810 43 A HN 0.570 nan 8.150 nan 0.000 0.448 44 A N -0.076 122.780 122.820 0.059 0.000 1.897 44 A HA -0.092 4.227 4.320 -0.001 0.000 0.215 44 A C 1.700 179.314 177.584 0.049 0.000 1.181 44 A CA 1.522 53.583 52.037 0.040 0.000 0.620 44 A CB -0.428 18.583 19.000 0.019 0.000 0.821 44 A HN 0.435 nan 8.150 nan 0.000 0.443 45 D N -1.292 119.163 120.400 0.091 0.000 2.218 45 D HA -0.108 4.531 4.640 -0.001 0.000 0.204 45 D C -0.104 176.126 176.300 -0.117 0.000 0.976 45 D CA 1.150 55.162 54.000 0.019 0.000 0.853 45 D CB -0.177 40.681 40.800 0.097 0.000 0.939 45 D HN 0.584 nan 8.370 nan 0.000 0.481 46 Y N -0.052 120.239 120.300 -0.015 0.000 2.685 46 Y HA 0.309 4.857 4.550 -0.003 0.000 0.339 46 Y C 1.482 177.374 175.900 -0.015 0.000 0.961 46 Y CA -0.555 57.537 58.100 -0.012 0.000 1.330 46 Y CB -0.447 38.007 38.460 -0.009 0.000 1.269 46 Y HN -0.100 nan 8.280 nan 0.000 0.566 47 E N 0.531 120.766 120.200 0.060 0.000 2.428 47 E HA 0.301 4.650 4.350 -0.001 0.000 0.199 47 E C 1.553 178.165 176.600 0.021 0.000 1.172 47 E CA 0.800 57.220 56.400 0.033 0.000 0.941 47 E CB -0.701 29.003 29.700 0.007 0.000 1.001 47 E HN 0.665 nan 8.360 nan 0.000 0.501 48 G N -3.147 105.673 108.800 0.034 0.000 4.449 48 G HA2 0.334 4.293 3.960 -0.001 0.000 0.195 48 G HA3 0.334 4.293 3.960 -0.001 0.000 0.195 48 G C 1.153 176.074 174.900 0.035 0.000 0.806 48 G CA 1.043 46.155 45.100 0.021 0.000 0.774 48 G HN 0.724 nan 8.290 nan 0.000 0.508 49 K N -0.446 120.001 120.400 0.078 0.000 2.306 49 K HA 0.874 5.193 4.320 -0.001 0.000 0.200 49 K C 0.857 177.536 176.600 0.132 0.000 1.083 49 K CA 1.599 57.951 56.287 0.109 0.000 0.959 49 K CB 0.568 33.156 32.500 0.146 0.000 0.994 49 K HN 1.424 nan 8.250 nan 0.000 0.492 50 A N 1.153 124.070 122.820 0.161 0.000 2.475 50 A HA 0.608 4.927 4.320 -0.001 0.000 0.301 50 A C -1.930 175.678 177.584 0.040 0.000 1.059 50 A CA -0.604 51.481 52.037 0.080 0.000 0.710 50 A CB 1.250 20.270 19.000 0.034 0.000 1.288 50 A HN 0.235 nan 8.150 nan 0.000 0.408 51 D N 1.198 121.596 120.400 -0.003 0.000 2.163 51 D HA 0.491 5.130 4.640 -0.001 0.000 0.248 51 D C -0.664 175.607 176.300 -0.048 0.000 1.035 51 D CA 0.206 54.190 54.000 -0.027 0.000 0.872 51 D CB 1.797 42.567 40.800 -0.051 0.000 1.183 51 D HN 0.414 nan 8.370 nan 0.000 0.445 52 I N 2.841 123.380 120.570 -0.051 0.000 2.355 52 I HA 0.281 4.450 4.170 -0.001 0.000 0.288 52 I C -0.144 175.928 176.117 -0.074 0.000 0.999 52 I CA -0.541 60.720 61.300 -0.064 0.000 1.163 52 I CB 1.093 39.055 38.000 -0.064 0.000 1.316 52 I HN 0.078 nan 8.210 nan 0.000 0.454 53 L N 6.058 127.230 121.223 -0.086 0.000 2.322 53 L HA 0.617 4.956 4.340 -0.001 0.000 0.269 53 L C -0.314 176.508 176.870 -0.081 0.000 1.012 53 L CA -0.979 53.804 54.840 -0.095 0.000 0.815 53 L CB 1.899 43.873 42.059 -0.142 0.000 1.295 53 L HN 0.465 nan 8.230 nan 0.000 0.438 54 K N 1.840 122.211 120.400 -0.048 0.000 2.324 54 K HA 0.678 4.997 4.320 -0.001 0.000 0.253 54 K C -1.599 175.069 176.600 0.113 0.000 0.932 54 K CA -0.647 55.657 56.287 0.029 0.000 0.799 54 K CB 2.791 35.279 32.500 -0.021 0.000 1.154 54 K HN 0.404 nan 8.250 nan 0.000 0.425 55 L N 2.802 124.102 121.223 0.130 0.000 2.441 55 L HA 0.303 4.642 4.340 -0.001 0.000 0.270 55 L C -1.152 175.649 176.870 -0.115 0.000 0.973 55 L CA -0.602 54.223 54.840 -0.024 0.000 0.842 55 L CB 1.495 43.371 42.059 -0.304 0.000 1.239 55 L HN 0.574 nan 8.230 nan 0.000 0.406 56 D N 3.859 124.107 120.400 -0.253 0.000 2.338 56 D HA 0.043 4.682 4.640 -0.001 0.000 0.255 56 D C 1.287 177.369 176.300 -0.364 0.000 1.237 56 D CA -0.023 53.533 54.000 -0.740 0.000 0.883 56 D CB 1.762 42.176 40.800 -0.642 0.000 1.087 56 D HN 0.493 nan 8.370 nan 0.000 0.485 57 V N 1.868 121.604 119.914 -0.296 0.000 2.594 57 V HA -0.170 3.949 4.120 -0.001 0.000 0.253 57 V C 1.349 177.423 176.094 -0.032 0.000 1.069 57 V CA 1.353 63.619 62.300 -0.057 0.000 1.082 57 V CB -0.264 31.594 31.823 0.058 0.000 0.680 57 V HN 0.356 nan 8.190 nan 0.000 0.469 58 D N 0.421 120.779 120.400 -0.070 0.000 2.183 58 D HA -0.066 4.573 4.640 -0.001 0.000 0.203 58 D C 2.133 178.416 176.300 -0.028 0.000 0.969 58 D CA 1.453 55.457 54.000 0.005 0.000 0.842 58 D CB 0.032 40.864 40.800 0.053 0.000 0.957 58 D HN 0.623 nan 8.370 nan 0.000 0.484 59 E N 0.264 120.418 120.200 -0.076 0.000 2.474 59 E HA 0.094 4.444 4.350 -0.001 0.000 0.194 59 E C 0.354 176.934 176.600 -0.033 0.000 1.041 59 E CA -0.043 56.328 56.400 -0.049 0.000 0.874 59 E CB 0.102 29.767 29.700 -0.059 0.000 0.914 59 E HN 0.337 nan 8.360 nan 0.000 0.498 60 N N 0.468 119.148 118.700 -0.034 0.000 2.664 60 N HA 0.108 4.847 4.740 -0.001 0.000 0.287 60 N C -2.310 173.202 175.510 0.003 0.000 1.869 60 N CA -0.814 52.226 53.050 -0.017 0.000 0.832 60 N CB 1.592 40.064 38.487 -0.025 0.000 1.293 60 N HN 0.222 nan 8.380 nan 0.000 0.498 61 P HA -0.107 nan 4.420 nan 0.000 0.218 61 P C 1.325 178.630 177.300 0.009 0.000 1.148 61 P CA 1.060 64.171 63.100 0.018 0.000 0.822 61 P CB 0.531 32.237 31.700 0.011 0.000 0.784 62 S N 0.140 115.836 115.700 -0.007 0.000 2.365 62 S HA -0.140 4.329 4.470 -0.001 0.000 0.221 62 S C 2.113 176.690 174.600 -0.037 0.000 1.037 62 S CA 2.332 60.517 58.200 -0.025 0.000 1.060 62 S CB -1.448 61.735 63.200 -0.028 0.000 0.974 62 S HN 0.306 nan 8.310 nan 0.000 0.427 63 T N 2.444 116.969 114.554 -0.048 0.000 2.720 63 T HA -0.086 4.263 4.350 -0.001 0.000 0.268 63 T C 2.098 176.879 174.700 0.136 0.000 1.037 63 T CA 1.284 63.343 62.100 -0.067 0.000 1.144 63 T CB -0.612 68.075 68.868 -0.301 0.000 0.864 63 T HN 0.465 nan 8.240 nan 0.000 0.444 64 A N 1.441 124.363 122.820 0.170 0.000 1.908 64 A HA 0.113 4.432 4.320 -0.001 0.000 0.218 64 A C 2.637 180.236 177.584 0.025 0.000 1.181 64 A CA 1.901 54.036 52.037 0.163 0.000 0.627 64 A CB -1.063 18.033 19.000 0.161 0.000 0.818 64 A HN 0.530 nan 8.150 nan 0.000 0.445 65 A N -0.376 122.446 122.820 0.003 0.000 1.897 65 A HA -0.107 4.212 4.320 -0.001 0.000 0.215 65 A C 2.108 179.638 177.584 -0.090 0.000 1.181 65 A CA 1.789 53.803 52.037 -0.038 0.000 0.620 65 A CB -0.430 18.549 19.000 -0.035 0.000 0.821 65 A HN 0.538 nan 8.150 nan 0.000 0.443 66 K N -1.575 118.738 120.400 -0.144 0.000 2.211 66 K HA -0.154 4.165 4.320 -0.001 0.000 0.204 66 K C 0.287 176.574 176.600 -0.522 0.000 1.047 66 K CA 1.415 57.501 56.287 -0.334 0.000 0.935 66 K CB -0.213 32.022 32.500 -0.440 0.000 0.728 66 K HN 0.605 nan 8.250 nan 0.000 0.452 67 Y N 1.202 121.469 120.300 -0.055 0.000 2.720 67 Y HA 0.179 4.728 4.550 -0.001 0.000 0.277 67 Y C -0.408 175.412 175.900 -0.133 0.000 1.144 67 Y CA -0.549 57.507 58.100 -0.072 0.000 1.221 67 Y CB 0.648 39.076 38.460 -0.053 0.000 1.163 67 Y HN 0.044 nan 8.280 nan 0.000 0.537 68 E N -0.848 119.325 120.200 -0.046 0.000 2.360 68 E HA -0.184 4.165 4.350 -0.001 0.000 0.238 68 E C -0.628 175.927 176.600 -0.074 0.000 1.186 68 E CA 0.412 56.781 56.400 -0.051 0.000 0.719 68 E CB -1.785 27.892 29.700 -0.038 0.000 1.236 68 E HN 0.142 nan 8.360 nan 0.000 0.386 69 V N 1.860 121.702 119.914 -0.121 0.000 2.370 69 V HA 0.012 4.131 4.120 -0.001 0.000 0.257 69 V C 1.547 177.607 176.094 -0.057 0.000 1.064 69 V CA 0.168 62.368 62.300 -0.166 0.000 0.975 69 V CB 0.696 32.308 31.823 -0.353 0.000 1.067 69 V HN 0.220 nan 8.190 nan 0.000 0.485 70 M N 2.588 122.172 119.600 -0.027 0.000 2.557 70 M HA 0.273 4.752 4.480 -0.001 0.000 0.262 70 M C 1.207 177.538 176.300 0.051 0.000 1.168 70 M CA 0.627 55.934 55.300 0.012 0.000 1.194 70 M CB -0.684 31.919 32.600 0.005 0.000 1.311 70 M HN 0.617 nan 8.290 nan 0.000 0.489 71 S N 1.815 117.544 115.700 0.048 0.000 2.549 71 S HA 0.823 5.292 4.470 -0.001 0.000 0.297 71 S C -0.066 174.590 174.600 0.094 0.000 1.115 71 S CA -0.859 57.392 58.200 0.086 0.000 1.059 71 S CB 1.197 64.438 63.200 0.068 0.000 1.046 71 S HN 0.355 nan 8.310 nan 0.000 0.506 72 I N -0.628 120.022 120.570 0.133 0.000 2.934 72 I HA 0.779 4.948 4.170 -0.001 0.000 0.306 72 I C -2.776 173.402 176.117 0.103 0.000 1.110 72 I CA -2.532 58.835 61.300 0.111 0.000 1.019 72 I CB 2.293 40.343 38.000 0.084 0.000 1.227 72 I HN 0.358 nan 8.210 nan 0.000 0.434 73 P HA 0.224 nan 4.420 nan 0.000 0.272 73 P C -0.721 176.652 177.300 0.120 0.000 1.223 73 P CA 0.122 63.297 63.100 0.125 0.000 0.784 73 P CB 1.168 32.943 31.700 0.126 0.000 0.923 74 T N 2.338 116.989 114.554 0.161 0.000 2.881 74 T HA 0.512 4.861 4.350 -0.001 0.000 0.290 74 T C -0.402 174.438 174.700 0.232 0.000 1.000 74 T CA -0.439 61.733 62.100 0.121 0.000 0.978 74 T CB 0.717 69.587 68.868 0.003 0.000 0.997 74 T HN 0.226 nan 8.240 nan 0.000 0.443 75 L N 4.249 125.566 121.223 0.157 0.000 2.349 75 L HA 0.648 4.987 4.340 -0.001 0.000 0.278 75 L C -0.719 176.236 176.870 0.142 0.000 0.996 75 L CA -0.809 54.140 54.840 0.182 0.000 0.825 75 L CB 1.612 43.719 42.059 0.080 0.000 1.243 75 L HN 0.482 nan 8.230 nan 0.000 0.412 76 I N 3.429 124.141 120.570 0.236 0.000 2.433 76 I HA 0.381 4.551 4.170 -0.001 0.000 0.292 76 I C -0.413 175.744 176.117 0.067 0.000 1.001 76 I CA -0.930 60.425 61.300 0.092 0.000 1.119 76 I CB 2.513 40.569 38.000 0.094 0.000 1.289 76 I HN 0.197 nan 8.210 nan 0.000 0.438 77 V N 6.592 126.434 119.914 -0.120 0.000 2.432 77 V HA 0.315 4.434 4.120 -0.001 0.000 0.275 77 V C -0.416 175.506 176.094 -0.286 0.000 1.043 77 V CA -0.232 62.001 62.300 -0.112 0.000 0.925 77 V CB 0.933 32.663 31.823 -0.156 0.000 0.985 77 V HN 0.341 nan 8.190 nan 0.000 0.466 78 F N 4.056 123.931 119.950 -0.125 0.000 2.443 78 F HA 0.661 5.188 4.527 0.000 0.000 0.335 78 F C 0.213 175.942 175.800 -0.118 0.000 1.104 78 F CA -0.794 57.135 58.000 -0.119 0.000 1.013 78 F CB 1.798 40.731 39.000 -0.112 0.000 1.136 78 F HN 0.272 nan 8.300 nan 0.000 0.470 79 K N 2.722 123.138 120.400 0.026 0.000 2.502 79 K HA 0.292 4.611 4.320 -0.001 0.000 0.254 79 K C -0.789 175.842 176.600 0.051 0.000 0.947 79 K CA -0.390 55.903 56.287 0.009 0.000 0.834 79 K CB 0.472 32.940 32.500 -0.054 0.000 1.112 79 K HN 0.548 nan 8.250 nan 0.000 0.427 80 D N 4.187 124.618 120.400 0.052 0.000 2.692 80 D HA -0.218 4.421 4.640 -0.001 0.000 0.233 80 D C 0.613 176.959 176.300 0.077 0.000 1.172 80 D CA 1.907 55.936 54.000 0.049 0.000 0.636 80 D CB -0.984 39.839 40.800 0.039 0.000 1.028 80 D HN 1.061 nan 8.370 nan 0.000 0.419 81 G N -0.780 108.089 108.800 0.114 0.000 2.179 81 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.260 81 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.260 81 G C 0.134 175.223 174.900 0.316 0.000 0.977 81 G CA 0.316 45.520 45.100 0.173 0.000 0.641 81 G HN 0.408 nan 8.290 nan 0.000 0.533 82 Q N 0.593 120.537 119.800 0.241 0.000 2.337 82 Q HA 0.446 4.786 4.340 -0.001 0.000 0.266 82 Q C -2.607 173.348 176.000 -0.074 0.000 1.023 82 Q CA -1.971 53.928 55.803 0.160 0.000 0.829 82 Q CB 2.805 31.588 28.738 0.075 0.000 1.306 82 Q HN 0.314 nan 8.270 nan 0.000 0.449 83 P HA 0.025 nan 4.420 nan 0.000 0.271 83 P C 0.411 177.491 177.300 -0.366 0.000 1.220 83 P CA 0.053 62.715 63.100 -0.731 0.000 0.768 83 P CB 0.865 32.179 31.700 -0.643 0.000 0.848 84 V N -1.221 118.453 119.914 -0.400 0.000 3.398 84 V HA 0.485 4.604 4.120 -0.001 0.000 0.298 84 V C -0.012 175.938 176.094 -0.241 0.000 1.496 84 V CA 0.217 62.339 62.300 -0.296 0.000 1.044 84 V CB 0.320 31.903 31.823 -0.400 0.000 0.880 84 V HN 0.347 nan 8.190 nan 0.000 0.443 85 D N 0.694 120.949 120.400 -0.243 0.000 2.769 85 D HA 0.404 5.043 4.640 -0.001 0.000 0.219 85 D C -1.660 174.577 176.300 -0.105 0.000 1.245 85 D CA -0.275 53.665 54.000 -0.100 0.000 0.801 85 D CB 3.137 43.949 40.800 0.021 0.000 1.598 85 D HN 0.326 nan 8.370 nan 0.000 0.485 86 K N 1.655 122.023 120.400 -0.054 0.000 2.443 86 K HA 0.647 4.966 4.320 -0.001 0.000 0.252 86 K C -1.710 174.880 176.600 -0.016 0.000 0.933 86 K CA -0.653 55.608 56.287 -0.045 0.000 0.792 86 K CB 1.806 34.273 32.500 -0.055 0.000 1.185 86 K HN 0.122 nan 8.250 nan 0.000 0.425 87 V N 4.178 124.091 119.914 -0.002 0.000 2.531 87 V HA 0.411 4.530 4.120 -0.001 0.000 0.301 87 V C -0.678 175.425 176.094 0.015 0.000 1.034 87 V CA -0.908 61.393 62.300 0.002 0.000 0.865 87 V CB 1.728 33.547 31.823 -0.007 0.000 0.995 87 V HN 0.547 nan 8.190 nan 0.000 0.424 88 V N 3.849 123.773 119.914 0.017 0.000 2.581 88 V HA 0.973 5.092 4.120 -0.001 0.000 0.303 88 V C 0.755 176.876 176.094 0.045 0.000 1.041 88 V CA 0.561 62.881 62.300 0.033 0.000 0.907 88 V CB 1.175 33.015 31.823 0.029 0.000 0.994 88 V HN 1.371 nan 8.190 nan 0.000 0.442 89 G N 3.196 112.038 108.800 0.070 0.000 2.741 89 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.222 89 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.222 89 G C -0.683 174.286 174.900 0.115 0.000 1.364 89 G CA -0.041 45.121 45.100 0.104 0.000 0.866 89 G HN 1.043 nan 8.290 nan 0.000 0.555 90 F N 1.582 121.548 119.950 0.027 0.000 2.443 90 F HA 0.618 5.143 4.527 -0.004 0.000 0.353 90 F C 0.399 176.209 175.800 0.016 0.000 1.101 90 F CA 0.100 58.112 58.000 0.019 0.000 1.226 90 F CB 0.947 39.957 39.000 0.017 0.000 1.140 90 F HN 0.497 nan 8.300 nan 0.000 0.557 91 Q N 7.223 126.447 119.800 -0.959 0.000 2.284 91 Q HA 0.333 4.672 4.340 -0.001 0.000 0.269 91 Q C -2.655 172.862 176.000 -0.805 0.000 1.026 91 Q CA -1.896 53.533 55.803 -0.624 0.000 0.831 91 Q CB 2.065 30.625 28.738 -0.297 0.000 1.322 91 Q HN 0.436 nan 8.270 nan 0.000 0.419 92 P HA 0.032 nan 4.420 nan 0.000 0.274 92 P C 0.673 177.875 177.300 -0.163 0.000 1.237 92 P CA -0.238 62.721 63.100 -0.236 0.000 0.793 92 P CB 1.369 33.046 31.700 -0.038 0.000 0.977 93 K N 1.495 121.838 120.400 -0.095 0.000 2.077 93 K HA -0.207 4.112 4.320 -0.001 0.000 0.213 93 K C 1.932 178.510 176.600 -0.037 0.000 1.051 93 K CA 2.030 58.282 56.287 -0.058 0.000 0.929 93 K CB -1.050 31.443 32.500 -0.012 0.000 0.715 93 K HN 0.545 nan 8.250 nan 0.000 0.451 94 E N 0.730 120.918 120.200 -0.021 0.000 2.049 94 E HA -0.176 4.173 4.350 -0.001 0.000 0.198 94 E C 2.097 178.685 176.600 -0.020 0.000 1.007 94 E CA 1.647 58.043 56.400 -0.006 0.000 0.809 94 E CB -0.728 28.972 29.700 0.000 0.000 0.749 94 E HN 0.535 nan 8.360 nan 0.000 0.450 95 N N 0.691 119.366 118.700 -0.042 0.000 2.149 95 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 95 N C 2.120 177.596 175.510 -0.058 0.000 1.019 95 N CA 0.789 53.810 53.050 -0.048 0.000 0.857 95 N CB -0.191 38.259 38.487 -0.062 0.000 0.997 95 N HN 0.194 nan 8.380 nan 0.000 0.426 96 L N 0.582 121.756 121.223 -0.081 0.000 2.109 96 L HA -0.014 4.325 4.340 -0.001 0.000 0.207 96 L C 2.518 179.331 176.870 -0.095 0.000 1.086 96 L CA 0.704 55.488 54.840 -0.094 0.000 0.760 96 L CB -0.468 41.517 42.059 -0.122 0.000 0.910 96 L HN 0.076 nan 8.230 nan 0.000 0.437 97 A N 0.026 122.810 122.820 -0.060 0.000 1.933 97 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 97 A C 2.291 179.882 177.584 0.013 0.000 1.175 97 A CA 1.890 53.921 52.037 -0.009 0.000 0.628 97 A CB -0.590 18.479 19.000 0.115 0.000 0.814 97 A HN 0.343 nan 8.150 nan 0.000 0.444 98 E N -0.465 119.733 120.200 -0.003 0.000 2.077 98 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 98 E C 1.999 178.580 176.600 -0.032 0.000 0.989 98 E CA 1.548 57.943 56.400 -0.009 0.000 0.800 98 E CB -0.702 28.989 29.700 -0.016 0.000 0.746 98 E HN 0.464 nan 8.360 nan 0.000 0.452 99 V N 0.832 120.724 119.914 -0.036 0.000 2.427 99 V HA -0.136 3.983 4.120 -0.001 0.000 0.248 99 V C 2.707 178.801 176.094 0.000 0.000 1.051 99 V CA 1.885 64.171 62.300 -0.022 0.000 1.048 99 V CB -0.565 31.262 31.823 0.006 0.000 0.666 99 V HN 0.405 nan 8.190 nan 0.000 0.456 100 L N -0.106 121.096 121.223 -0.034 0.000 2.017 100 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 100 L C 2.417 179.306 176.870 0.031 0.000 1.073 100 L CA 1.651 56.474 54.840 -0.028 0.000 0.745 100 L CB -0.801 41.087 42.059 -0.285 0.000 0.894 100 L HN 0.344 nan 8.230 nan 0.000 0.432 101 D N -0.493 119.935 120.400 0.046 0.000 2.265 101 D HA -0.187 4.452 4.640 -0.001 0.000 0.208 101 D C 2.118 178.392 176.300 -0.043 0.000 0.977 101 D CA 0.969 55.003 54.000 0.057 0.000 0.871 101 D CB -0.145 40.694 40.800 0.065 0.000 0.925 101 D HN 0.060 nan 8.370 nan 0.000 0.485 102 K N 0.304 120.608 120.400 -0.160 0.000 2.504 102 K HA -0.075 4.245 4.320 -0.001 0.000 0.195 102 K C 1.029 177.292 176.600 -0.563 0.000 1.036 102 K CA 0.685 56.758 56.287 -0.357 0.000 0.984 102 K CB -0.337 31.887 32.500 -0.461 0.000 0.788 102 K HN 0.457 nan 8.250 nan 0.000 0.488 103 H N -1.696 117.380 119.070 0.009 0.000 3.233 103 H HA 0.372 4.927 4.556 -0.002 0.000 0.263 103 H C 0.421 175.763 175.328 0.023 0.000 1.168 103 H CA -0.238 55.815 56.048 0.009 0.000 1.159 103 H CB 0.300 30.060 29.762 -0.002 0.000 1.593 103 H HN 0.183 nan 8.280 nan 0.000 0.580 104 L N 0.000 121.287 121.223 0.107 0.000 2.949 104 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 104 L CA 0.000 54.897 54.840 0.095 0.000 0.813 104 L CB 0.000 42.131 42.059 0.120 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502