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 1nlq_1_D DATA FIRST_RESID 4 DATA SEQUENCE ESFYGVTLTA ESDSVTWDXX XXXXXGQKLV IKQILLGAEA KENEFNVVEV DATA SEQUENCE NTPKDSVQIP IAVLKAGETR AVNPDVEFYE SKVTFKLIKG SGPVYIHGHN DATA SEQUENCE I 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.665 176.600 0.108 0.000 1.382 4 E CA 0.000 56.444 56.400 0.073 0.000 0.976 4 E CB 0.000 29.746 29.700 0.076 0.000 0.812 5 S N 0.131 115.924 115.700 0.155 0.000 2.543 5 S HA 0.535 5.005 4.470 0.000 0.000 0.271 5 S C -0.864 173.899 174.600 0.272 0.000 1.148 5 S CA -0.886 57.435 58.200 0.201 0.000 0.914 5 S CB 1.506 64.824 63.200 0.197 0.000 1.096 5 S HN 0.159 nan 8.310 nan 0.000 0.471 6 F N 3.159 123.196 119.950 0.145 0.000 2.484 6 F HA 0.555 5.082 4.527 0.000 0.000 0.360 6 F C -0.625 175.308 175.800 0.222 0.000 1.101 6 F CA -0.310 57.789 58.000 0.165 0.000 1.251 6 F CB 0.400 39.456 39.000 0.093 0.000 1.132 6 F HN 0.752 nan 8.300 nan 0.000 0.570 7 Y N 4.526 124.337 120.300 -0.815 0.000 2.328 7 Y HA 0.613 5.163 4.550 0.000 0.000 0.336 7 Y C -0.363 174.969 175.900 -0.947 0.000 0.960 7 Y CA -1.167 56.563 58.100 -0.616 0.000 1.134 7 Y CB 1.534 39.768 38.460 -0.376 0.000 1.166 7 Y HN 0.747 nan 8.280 nan 0.000 0.464 8 G N 5.544 113.792 108.800 -0.920 0.000 2.704 8 G HA2 0.527 4.487 3.960 0.000 0.000 0.279 8 G HA3 0.527 4.487 3.960 0.000 0.000 0.279 8 G C -1.953 172.679 174.900 -0.447 0.000 1.510 8 G CA -0.509 44.285 45.100 -0.509 0.000 1.144 8 G HN 0.901 nan 8.290 nan 0.000 0.564 9 V N -0.425 119.193 119.914 -0.493 0.000 2.914 9 V HA 0.937 5.057 4.120 0.000 0.000 0.314 9 V C -0.223 175.793 176.094 -0.130 0.000 1.084 9 V CA -0.924 61.191 62.300 -0.309 0.000 0.963 9 V CB 1.804 33.409 31.823 -0.363 0.000 1.025 9 V HN 0.509 nan 8.190 nan 0.000 0.432 10 T N 4.438 118.975 114.554 -0.029 0.000 2.829 10 T HA 0.746 5.096 4.350 0.000 0.000 0.280 10 T C -0.542 174.138 174.700 -0.033 0.000 0.999 10 T CA -0.322 61.794 62.100 0.027 0.000 0.983 10 T CB 1.281 70.234 68.868 0.142 0.000 0.968 10 T HN 0.668 nan 8.240 nan 0.000 0.446 11 L N 3.136 124.305 121.223 -0.089 0.000 2.365 11 L HA 0.779 5.119 4.340 0.000 0.000 0.273 11 L C 0.422 177.242 176.870 -0.084 0.000 1.000 11 L CA -0.711 54.090 54.840 -0.066 0.000 0.819 11 L CB 2.171 44.193 42.059 -0.062 0.000 1.284 11 L HN 0.844 nan 8.230 nan 0.000 0.418 12 T N -1.693 112.833 114.554 -0.045 0.000 2.787 12 T HA 0.526 4.876 4.350 0.000 0.000 0.297 12 T C 0.662 175.349 174.700 -0.021 0.000 1.221 12 T CA -0.051 62.024 62.100 -0.043 0.000 1.006 12 T CB 1.618 70.469 68.868 -0.028 0.000 1.328 12 T HN 0.464 nan 8.240 nan 0.000 0.509 13 A N 0.214 123.023 122.820 -0.017 0.000 1.972 13 A HA -0.060 4.260 4.320 0.000 0.000 0.219 13 A C 2.136 179.719 177.584 -0.002 0.000 1.169 13 A CA 1.942 53.975 52.037 -0.007 0.000 0.635 13 A CB -1.017 17.980 19.000 -0.005 0.000 0.810 13 A HN 0.968 nan 8.150 nan 0.000 0.446 14 E N -0.471 119.728 120.200 -0.002 0.000 2.107 14 E HA -0.071 4.279 4.350 0.000 0.000 0.191 14 E C 0.512 177.115 176.600 0.006 0.000 0.982 14 E CA 1.332 57.733 56.400 0.003 0.000 0.809 14 E CB -0.092 29.610 29.700 0.004 0.000 0.756 14 E HN 0.350 nan 8.360 nan 0.000 0.459 15 S N 1.692 117.395 115.700 0.005 0.000 2.130 15 S HA 0.112 4.582 4.470 0.000 0.000 0.165 15 S C -0.489 174.116 174.600 0.008 0.000 1.677 15 S CA -0.543 57.663 58.200 0.010 0.000 1.227 15 S CB 0.483 63.691 63.200 0.012 0.000 1.115 15 S HN 0.323 nan 8.310 nan 0.000 0.452 16 D N 1.326 121.732 120.400 0.011 0.000 2.370 16 D HA 0.203 4.843 4.640 0.000 0.000 0.230 16 D C 0.196 176.513 176.300 0.029 0.000 1.143 16 D CA -0.097 53.910 54.000 0.013 0.000 0.834 16 D CB 0.210 41.016 40.800 0.009 0.000 0.944 16 D HN 0.242 nan 8.370 nan 0.000 0.504 17 S N -0.728 114.994 115.700 0.038 0.000 2.533 17 S HA 0.595 5.065 4.470 0.000 0.000 0.271 17 S C -1.824 172.824 174.600 0.080 0.000 1.143 17 S CA -0.744 57.490 58.200 0.058 0.000 0.891 17 S CB 1.888 65.111 63.200 0.038 0.000 1.105 17 S HN 0.109 nan 8.310 nan 0.000 0.468 18 V N 3.652 123.645 119.914 0.131 0.000 2.808 18 V HA 0.810 4.930 4.120 0.000 0.000 0.308 18 V C -1.138 175.080 176.094 0.207 0.000 1.099 18 V CA -0.026 62.382 62.300 0.179 0.000 0.920 18 V CB 2.128 34.088 31.823 0.228 0.000 1.014 18 V HN 0.962 nan 8.190 nan 0.000 0.425 19 T N 6.142 120.805 114.554 0.182 0.000 2.841 19 T HA 0.407 4.757 4.350 0.000 0.000 0.283 19 T C -1.499 173.349 174.700 0.246 0.000 1.000 19 T CA -0.067 62.118 62.100 0.142 0.000 0.977 19 T CB 1.379 70.280 68.868 0.056 0.000 0.979 19 T HN 0.792 nan 8.240 nan 0.000 0.446 20 W N 4.614 125.917 121.300 0.005 0.000 2.322 20 W HA 0.585 5.245 4.660 0.000 0.000 0.321 20 W C -0.896 175.596 176.519 -0.044 0.000 0.991 20 W CA -0.678 56.669 57.345 0.004 0.000 1.448 20 W CB 0.211 29.622 29.460 -0.082 0.000 1.239 20 W HN 0.565 nan 8.180 nan 0.000 0.399 30 Q N 1.184 121.053 119.800 0.115 0.000 2.286 30 Q HA 0.299 4.639 4.340 0.000 0.000 0.290 30 Q C -0.290 175.908 176.000 0.329 0.000 1.049 30 Q CA 0.837 56.763 55.803 0.204 0.000 0.923 30 Q CB 1.409 30.217 28.738 0.117 0.000 1.183 30 Q HN 0.468 nan 8.270 nan 0.000 0.383 31 K N 2.326 122.939 120.400 0.354 0.000 2.532 31 K HA 0.455 4.775 4.320 0.000 0.000 0.265 31 K C -1.852 174.689 176.600 -0.099 0.000 0.948 31 K CA -0.860 55.544 56.287 0.196 0.000 0.842 31 K CB 1.617 34.081 32.500 -0.059 0.000 1.392 31 K HN 0.400 nan 8.250 nan 0.000 0.436 32 L N 3.443 124.403 121.223 -0.438 0.000 2.349 32 L HA 0.445 4.785 4.340 0.000 0.000 0.278 32 L C -1.584 175.051 176.870 -0.392 0.000 0.996 32 L CA -0.539 53.836 54.840 -0.775 0.000 0.825 32 L CB 1.768 42.859 42.059 -1.613 0.000 1.243 32 L HN 0.311 nan 8.230 nan 0.000 0.412 33 V N 6.365 126.000 119.914 -0.465 0.000 2.370 33 V HA 0.454 4.574 4.120 0.000 0.000 0.283 33 V C -0.076 175.798 176.094 -0.367 0.000 1.023 33 V CA -0.564 61.476 62.300 -0.434 0.000 0.857 33 V CB 1.484 32.906 31.823 -0.669 0.000 0.985 33 V HN 0.485 nan 8.190 nan 0.000 0.443 34 I N 5.965 126.441 120.570 -0.157 0.000 2.307 34 I HA 0.403 4.573 4.170 0.000 0.000 0.289 34 I C 0.994 177.076 176.117 -0.057 0.000 1.021 34 I CA -0.235 61.019 61.300 -0.077 0.000 1.224 34 I CB 1.414 39.449 38.000 0.058 0.000 1.376 34 I HN 0.610 nan 8.210 nan 0.000 0.470 35 K N 3.941 124.320 120.400 -0.035 0.000 2.202 35 K HA 0.125 4.445 4.320 0.000 0.000 0.201 35 K C 0.582 177.221 176.600 0.065 0.000 1.051 35 K CA 0.642 56.945 56.287 0.026 0.000 0.977 35 K CB 0.666 33.214 32.500 0.079 0.000 0.792 35 K HN 0.608 nan 8.250 nan 0.000 0.469 36 Q N -0.047 119.809 119.800 0.093 0.000 2.340 36 Q HA 0.428 4.768 4.340 0.000 0.000 0.276 36 Q C -1.729 174.303 176.000 0.054 0.000 1.048 36 Q CA -0.393 55.482 55.803 0.120 0.000 0.832 36 Q CB 1.985 30.861 28.738 0.229 0.000 1.373 36 Q HN 0.003 nan 8.270 nan 0.000 0.409 37 I N 4.049 124.634 120.570 0.026 0.000 2.439 37 I HA 0.368 4.538 4.170 0.000 0.000 0.285 37 I C -1.234 174.891 176.117 0.015 0.000 1.021 37 I CA -0.826 60.445 61.300 -0.049 0.000 1.091 37 I CB 1.773 39.736 38.000 -0.061 0.000 1.242 37 I HN 0.504 nan 8.210 nan 0.000 0.439 38 L N 7.317 128.558 121.223 0.031 0.000 2.346 38 L HA 0.589 4.929 4.340 0.000 0.000 0.276 38 L C -1.209 175.684 176.870 0.038 0.000 1.006 38 L CA -0.591 54.320 54.840 0.119 0.000 0.817 38 L CB 1.829 44.072 42.059 0.307 0.000 1.272 38 L HN 0.480 nan 8.230 nan 0.000 0.421 39 L N 4.364 125.601 121.223 0.024 0.000 2.290 39 L HA 0.666 5.006 4.340 0.000 0.000 0.284 39 L C 0.634 177.502 176.870 -0.003 0.000 1.078 39 L CA 0.342 55.151 54.840 -0.052 0.000 0.815 39 L CB 0.973 43.018 42.059 -0.024 0.000 1.162 39 L HN 0.758 nan 8.230 nan 0.000 0.435 40 G N 3.225 111.949 108.800 -0.127 0.000 2.544 40 G HA2 0.359 4.319 3.960 0.000 0.000 0.242 40 G HA3 0.359 4.319 3.960 0.000 0.000 0.242 40 G C 0.857 175.795 174.900 0.064 0.000 1.247 40 G CA 0.010 45.142 45.100 0.052 0.000 0.840 40 G HN 1.123 nan 8.290 nan 0.000 0.578 41 A N 0.662 123.548 122.820 0.110 0.000 1.978 41 A HA -0.088 4.232 4.320 0.000 0.000 0.220 41 A C 2.071 179.675 177.584 0.033 0.000 1.170 41 A CA 1.892 53.966 52.037 0.062 0.000 0.636 41 A CB -0.350 18.689 19.000 0.064 0.000 0.810 41 A HN 0.840 nan 8.150 nan 0.000 0.448 42 E N 0.122 120.342 120.200 0.033 0.000 2.502 42 E HA 0.374 4.724 4.350 0.000 0.000 0.194 42 E C 0.716 177.312 176.600 -0.006 0.000 1.062 42 E CA 0.163 56.571 56.400 0.014 0.000 0.867 42 E CB -0.384 29.328 29.700 0.020 0.000 0.888 42 E HN 0.478 nan 8.360 nan 0.000 0.510 43 A N 2.250 125.060 122.820 -0.018 0.000 2.546 43 A HA -0.001 4.319 4.320 0.000 0.000 0.243 43 A C 0.211 177.777 177.584 -0.031 0.000 1.063 43 A CA -0.119 51.897 52.037 -0.034 0.000 0.757 43 A CB 0.118 19.089 19.000 -0.048 0.000 0.991 43 A HN 0.268 nan 8.150 nan 0.000 0.503 44 K N 1.932 122.313 120.400 -0.032 0.000 2.472 44 K HA 0.004 4.324 4.320 0.000 0.000 0.280 44 K C 0.296 176.866 176.600 -0.050 0.000 1.028 44 K CA 0.155 56.422 56.287 -0.034 0.000 1.045 44 K CB 0.266 32.748 32.500 -0.029 0.000 0.902 44 K HN 0.749 nan 8.250 nan 0.000 0.478 45 E N 3.961 124.132 120.200 -0.047 0.000 2.465 45 E HA -0.153 4.197 4.350 0.000 0.000 0.260 45 E C -0.297 176.250 176.600 -0.088 0.000 0.980 45 E CA 1.318 57.681 56.400 -0.061 0.000 0.927 45 E CB 0.035 29.708 29.700 -0.046 0.000 0.934 45 E HN 0.813 nan 8.360 nan 0.000 0.459 46 N N 1.471 120.092 118.700 -0.131 0.000 2.909 46 N HA -0.261 4.479 4.740 0.000 0.000 0.242 46 N C -0.995 174.363 175.510 -0.253 0.000 0.975 46 N CA 0.835 53.766 53.050 -0.199 0.000 0.921 46 N CB -0.441 37.965 38.487 -0.136 0.000 1.112 46 N HN 0.673 nan 8.380 nan 0.000 0.581 47 E N 0.723 120.812 120.200 -0.185 0.000 2.167 47 E HA 0.181 4.531 4.350 0.000 0.000 0.284 47 E C -0.672 175.849 176.600 -0.131 0.000 1.016 47 E CA -0.510 55.813 56.400 -0.128 0.000 0.817 47 E CB 0.469 30.138 29.700 -0.052 0.000 1.080 47 E HN 0.084 nan 8.360 nan 0.000 0.397 48 F N 3.736 123.681 119.950 -0.009 0.000 2.495 48 F HA 0.126 4.653 4.527 -0.000 0.000 0.365 48 F C 0.948 176.739 175.800 -0.015 0.000 1.090 48 F CA 0.032 58.026 58.000 -0.010 0.000 1.235 48 F CB 0.626 39.623 39.000 -0.006 0.000 1.119 48 F HN 0.381 nan 8.300 nan 0.000 0.562 49 N N 3.291 122.114 118.700 0.204 0.000 2.442 49 N HA 0.376 5.116 4.740 0.000 0.000 0.274 49 N C -1.526 174.038 175.510 0.089 0.000 1.002 49 N CA -0.334 52.772 53.050 0.093 0.000 0.910 49 N CB 2.359 40.861 38.487 0.026 0.000 1.244 49 N HN 0.187 nan 8.380 nan 0.000 0.492 50 V N 2.706 122.655 119.914 0.057 0.000 2.448 50 V HA 0.374 4.494 4.120 0.000 0.000 0.295 50 V C 0.092 176.204 176.094 0.029 0.000 1.025 50 V CA -0.764 61.558 62.300 0.037 0.000 0.859 50 V CB 1.987 33.818 31.823 0.013 0.000 0.988 50 V HN 0.268 nan 8.190 nan 0.000 0.431 51 V N 4.482 124.417 119.914 0.035 0.000 2.370 51 V HA 0.419 4.539 4.120 0.000 0.000 0.283 51 V C 0.092 176.236 176.094 0.084 0.000 1.023 51 V CA -0.455 61.879 62.300 0.055 0.000 0.857 51 V CB 1.583 33.431 31.823 0.042 0.000 0.985 51 V HN 0.964 nan 8.190 nan 0.000 0.443 52 E N 3.936 124.188 120.200 0.087 0.000 2.179 52 E HA 0.576 4.927 4.350 0.000 0.000 0.275 52 E C -1.514 175.138 176.600 0.085 0.000 0.945 52 E CA -0.475 55.968 56.400 0.072 0.000 0.792 52 E CB 2.306 32.025 29.700 0.032 0.000 1.125 52 E HN 0.477 nan 8.360 nan 0.000 0.397 53 V N 4.605 124.556 119.914 0.062 0.000 2.547 53 V HA 0.424 4.544 4.120 0.000 0.000 0.299 53 V C -0.962 175.052 176.094 -0.132 0.000 1.040 53 V CA -0.611 61.641 62.300 -0.080 0.000 0.913 53 V CB 1.701 33.510 31.823 -0.024 0.000 0.992 53 V HN 0.738 nan 8.190 nan 0.000 0.449 54 N N 3.212 121.759 118.700 -0.255 0.000 2.448 54 N HA 0.349 5.089 4.740 0.000 0.000 0.279 54 N C -1.312 174.070 175.510 -0.212 0.000 1.025 54 N CA -0.174 52.776 53.050 -0.167 0.000 0.898 54 N CB 1.999 40.412 38.487 -0.123 0.000 1.303 54 N HN 0.714 nan 8.380 nan 0.000 0.495 55 T N 4.721 119.204 114.554 -0.119 0.000 2.934 55 T HA 0.386 4.736 4.350 0.000 0.000 0.328 55 T C -1.640 173.047 174.700 -0.023 0.000 1.068 55 T CA -1.821 60.232 62.100 -0.079 0.000 1.018 55 T CB 1.090 69.965 68.868 0.011 0.000 1.009 55 T HN 0.327 nan 8.240 nan 0.000 0.471 56 P HA -0.185 nan 4.420 nan 0.000 0.215 56 P C 1.428 178.726 177.300 -0.003 0.000 1.157 56 P CA 1.162 64.250 63.100 -0.019 0.000 0.874 56 P CB 0.274 31.957 31.700 -0.027 0.000 0.790 57 K N 0.146 120.552 120.400 0.009 0.000 2.059 57 K HA -0.186 4.134 4.320 0.000 0.000 0.212 57 K C 1.234 177.840 176.600 0.011 0.000 1.050 57 K CA 2.088 58.385 56.287 0.015 0.000 0.927 57 K CB -0.425 32.098 32.500 0.037 0.000 0.714 57 K HN 0.026 nan 8.250 nan 0.000 0.447 58 D N -0.106 120.307 120.400 0.022 0.000 2.340 58 D HA 0.058 4.698 4.640 0.000 0.000 0.217 58 D C -0.469 175.836 176.300 0.008 0.000 1.081 58 D CA 0.244 54.250 54.000 0.010 0.000 0.842 58 D CB 0.619 41.428 40.800 0.016 0.000 0.934 58 D HN 0.117 nan 8.370 nan 0.000 0.511 59 S N -0.092 115.611 115.700 0.005 0.000 3.631 59 S HA -0.140 4.330 4.470 0.000 0.000 0.366 59 S C -0.052 174.550 174.600 0.004 0.000 0.993 59 S CA 0.083 58.282 58.200 -0.001 0.000 1.167 59 S CB -1.174 62.023 63.200 -0.004 0.000 0.909 59 S HN 0.140 nan 8.310 nan 0.000 0.478 60 V N 1.495 121.416 119.914 0.012 0.000 2.540 60 V HA 0.637 4.757 4.120 0.000 0.000 0.302 60 V C 0.058 176.158 176.094 0.010 0.000 1.035 60 V CA -0.475 61.837 62.300 0.021 0.000 0.873 60 V CB 2.051 33.904 31.823 0.051 0.000 0.992 60 V HN 0.508 nan 8.190 nan 0.000 0.428 61 Q N 4.935 124.739 119.800 0.006 0.000 2.337 61 Q HA 0.735 5.075 4.340 0.000 0.000 0.260 61 Q C -1.754 174.251 176.000 0.010 0.000 0.982 61 Q CA -0.273 55.528 55.803 -0.004 0.000 0.734 61 Q CB 2.061 30.791 28.738 -0.012 0.000 1.272 61 Q HN 0.831 nan 8.270 nan 0.000 0.461 62 I N 3.665 124.249 120.570 0.024 0.000 2.842 62 I HA 0.509 4.679 4.170 0.000 0.000 0.297 62 I C -2.730 173.415 176.117 0.047 0.000 1.380 62 I CA -2.499 58.820 61.300 0.031 0.000 1.018 62 I CB 2.772 40.795 38.000 0.039 0.000 1.311 62 I HN 0.488 nan 8.210 nan 0.000 0.439 63 P HA 0.226 nan 4.420 nan 0.000 0.268 63 P C 0.056 177.396 177.300 0.067 0.000 1.204 63 P CA 0.186 63.312 63.100 0.044 0.000 0.768 63 P CB 0.740 32.449 31.700 0.015 0.000 0.842 64 I N 1.270 121.897 120.570 0.095 0.000 4.181 64 I HA 0.407 4.577 4.170 0.000 0.000 0.331 64 I C -0.237 175.926 176.117 0.077 0.000 1.312 64 I CA 0.125 61.493 61.300 0.113 0.000 1.146 64 I CB 0.284 38.403 38.000 0.198 0.000 1.074 64 I HN 0.280 nan 8.210 nan 0.000 0.402 65 A N 0.465 123.320 122.820 0.059 0.000 2.517 65 A HA 0.678 4.998 4.320 0.000 0.000 0.297 65 A C -1.592 176.017 177.584 0.042 0.000 1.050 65 A CA -0.347 51.716 52.037 0.043 0.000 0.694 65 A CB 1.704 20.720 19.000 0.026 0.000 1.277 65 A HN -0.096 nan 8.150 nan 0.000 0.400 66 V N 3.539 123.485 119.914 0.053 0.000 2.447 66 V HA 0.513 4.633 4.120 0.000 0.000 0.292 66 V C -0.531 175.640 176.094 0.128 0.000 1.021 66 V CA -0.127 62.221 62.300 0.080 0.000 0.850 66 V CB 1.036 32.883 31.823 0.040 0.000 1.005 66 V HN 0.785 nan 8.190 nan 0.000 0.426 67 L N 3.923 125.233 121.223 0.145 0.000 2.323 67 L HA 0.794 5.134 4.340 0.000 0.000 0.265 67 L C -0.509 176.424 176.870 0.106 0.000 1.012 67 L CA -0.853 54.050 54.840 0.105 0.000 0.820 67 L CB 2.404 44.488 42.059 0.042 0.000 1.334 67 L HN 0.531 nan 8.230 nan 0.000 0.427 68 K N 1.245 121.650 120.400 0.008 0.000 2.592 68 K HA 0.524 4.844 4.320 0.000 0.000 0.265 68 K C -1.182 175.354 176.600 -0.105 0.000 1.006 68 K CA -0.476 55.737 56.287 -0.123 0.000 0.907 68 K CB 1.693 33.969 32.500 -0.373 0.000 1.309 68 K HN 0.706 nan 8.250 nan 0.000 0.452 69 A N 2.267 125.030 122.820 -0.094 0.000 2.566 69 A HA 0.418 4.738 4.320 0.000 0.000 0.245 69 A C 1.274 178.810 177.584 -0.079 0.000 1.056 69 A CA 1.550 53.548 52.037 -0.066 0.000 0.757 69 A CB -0.607 18.359 19.000 -0.056 0.000 0.979 69 A HN 1.385 nan 8.150 nan 0.000 0.508 70 G N 1.108 109.876 108.800 -0.052 0.000 2.213 70 G HA2 -0.229 3.731 3.960 0.000 0.000 0.226 70 G HA3 -0.229 3.731 3.960 0.000 0.000 0.226 70 G C 0.656 175.530 174.900 -0.045 0.000 0.992 70 G CA 0.848 45.919 45.100 -0.049 0.000 0.632 70 G HN 0.929 nan 8.290 nan 0.000 0.511 71 E N -0.981 119.191 120.200 -0.047 0.000 3.441 71 E HA 0.184 4.534 4.350 0.000 0.000 0.195 71 E C -0.237 176.365 176.600 0.003 0.000 1.172 71 E CA 0.877 57.263 56.400 -0.023 0.000 1.457 71 E CB 0.706 30.386 29.700 -0.033 0.000 1.388 71 E HN 0.268 nan 8.360 nan 0.000 0.551 72 T N 1.441 116.000 114.554 0.008 0.000 2.892 72 T HA 0.267 4.617 4.350 0.000 0.000 0.311 72 T C 0.022 174.736 174.700 0.024 0.000 1.033 72 T CA -0.542 61.576 62.100 0.029 0.000 0.991 72 T CB 1.885 70.787 68.868 0.058 0.000 0.981 72 T HN -0.007 nan 8.240 nan 0.000 0.457 73 R N 2.507 123.022 120.500 0.025 0.000 2.161 73 R HA 0.537 4.877 4.340 0.000 0.000 0.213 73 R C 0.344 176.671 176.300 0.044 0.000 1.055 73 R CA 0.743 56.861 56.100 0.030 0.000 0.996 73 R CB 0.131 30.451 30.300 0.033 0.000 0.901 73 R HN 0.742 nan 8.270 nan 0.000 0.456 74 A N -1.013 121.835 122.820 0.047 0.000 2.601 74 A HA 0.591 4.911 4.320 0.000 0.000 0.291 74 A C -1.447 176.166 177.584 0.050 0.000 1.075 74 A CA -0.252 51.819 52.037 0.056 0.000 0.671 74 A CB 1.215 20.260 19.000 0.075 0.000 1.277 74 A HN 0.215 nan 8.150 nan 0.000 0.417 75 V N -1.276 118.667 119.914 0.049 0.000 3.040 75 V HA 0.751 4.871 4.120 0.000 0.000 0.312 75 V C -0.962 175.160 176.094 0.047 0.000 1.115 75 V CA -1.005 61.322 62.300 0.044 0.000 0.998 75 V CB 2.327 34.173 31.823 0.040 0.000 1.042 75 V HN 0.744 nan 8.190 nan 0.000 0.433 76 N N 2.397 121.122 118.700 0.042 0.000 2.804 76 N HA 0.356 5.096 4.740 0.000 0.000 0.251 76 N C -2.251 173.277 175.510 0.031 0.000 1.250 76 N CA -0.821 52.254 53.050 0.042 0.000 0.820 76 N CB 1.892 40.405 38.487 0.042 0.000 1.156 76 N HN 0.572 nan 8.380 nan 0.000 0.512 77 P HA -0.113 nan 4.420 nan 0.000 0.215 77 P C 0.179 177.482 177.300 0.005 0.000 1.153 77 P CA 1.046 64.162 63.100 0.025 0.000 0.853 77 P CB 0.241 31.968 31.700 0.046 0.000 0.788 78 D N -1.401 118.998 120.400 -0.003 0.000 2.708 78 D HA -0.117 4.523 4.640 0.000 0.000 0.236 78 D C -0.380 175.885 176.300 -0.059 0.000 1.146 78 D CA 0.471 54.457 54.000 -0.024 0.000 0.662 78 D CB -1.274 39.523 40.800 -0.006 0.000 1.059 78 D HN 0.090 nan 8.370 nan 0.000 0.428 79 V N -1.953 117.910 119.914 -0.085 0.000 2.975 79 V HA 0.884 5.004 4.120 0.000 0.000 0.318 79 V C 0.232 176.139 176.094 -0.311 0.000 1.077 79 V CA -0.407 61.779 62.300 -0.189 0.000 1.000 79 V CB 2.054 33.751 31.823 -0.210 0.000 1.066 79 V HN 0.286 nan 8.190 nan 0.000 0.452 80 E N 1.420 121.345 120.200 -0.458 0.000 2.367 80 E HA 0.634 4.984 4.350 0.000 0.000 0.273 80 E C -2.035 174.218 176.600 -0.578 0.000 0.903 80 E CA -0.785 55.358 56.400 -0.428 0.000 0.764 80 E CB 2.491 32.022 29.700 -0.281 0.000 1.252 80 E HN 0.545 nan 8.360 nan 0.000 0.446 81 F N 1.344 121.331 119.950 0.062 0.000 2.499 81 F HA 0.321 4.848 4.527 0.000 0.000 0.333 81 F C -1.015 174.961 175.800 0.294 0.000 1.138 81 F CA -0.982 57.139 58.000 0.202 0.000 0.945 81 F CB 1.038 40.069 39.000 0.053 0.000 1.181 81 F HN 0.363 nan 8.300 nan 0.000 0.435 82 Y N 0.805 121.202 120.300 0.162 0.000 2.313 82 Y HA 0.250 4.800 4.550 0.000 0.000 0.332 82 Y C 0.683 176.695 175.900 0.187 0.000 1.071 82 Y CA -2.114 56.075 58.100 0.148 0.000 1.169 82 Y CB 0.176 38.680 38.460 0.072 0.000 1.192 82 Y HN 0.622 nan 8.280 nan 0.000 0.487 83 E N 1.382 121.787 120.200 0.342 0.000 2.024 83 E HA -0.151 4.199 4.350 0.000 0.000 0.163 83 E C -0.625 176.076 176.600 0.168 0.000 1.490 83 E CA 0.890 57.417 56.400 0.211 0.000 0.586 83 E CB -1.153 28.633 29.700 0.144 0.000 1.041 83 E HN 0.628 nan 8.360 nan 0.000 0.296 84 S N 0.160 115.977 115.700 0.194 0.000 2.586 84 S HA 0.347 4.817 4.470 0.000 0.000 0.277 84 S C -0.714 173.934 174.600 0.080 0.000 1.131 84 S CA -1.332 56.939 58.200 0.118 0.000 0.848 84 S CB 1.839 65.138 63.200 0.165 0.000 1.091 84 S HN 0.345 nan 8.310 nan 0.000 0.453 85 K N 1.341 121.729 120.400 -0.020 0.000 2.298 85 K HA 0.579 4.899 4.320 0.000 0.000 0.280 85 K C -1.227 175.354 176.600 -0.033 0.000 1.032 85 K CA -0.384 55.868 56.287 -0.058 0.000 0.958 85 K CB 0.582 33.030 32.500 -0.087 0.000 0.978 85 K HN 0.549 nan 8.250 nan 0.000 0.472 86 V N 3.187 123.080 119.914 -0.034 0.000 2.709 86 V HA 0.323 4.443 4.120 0.000 0.000 0.308 86 V C -0.773 175.075 176.094 -0.411 0.000 1.062 86 V CA -0.810 61.286 62.300 -0.340 0.000 0.901 86 V CB 2.217 33.678 31.823 -0.603 0.000 1.003 86 V HN 0.931 nan 8.190 nan 0.000 0.425 87 T N 4.779 119.016 114.554 -0.527 0.000 2.848 87 T HA 0.679 5.029 4.350 0.000 0.000 0.285 87 T C -0.907 173.490 174.700 -0.504 0.000 0.995 87 T CA -0.173 61.707 62.100 -0.366 0.000 0.970 87 T CB 0.869 69.638 68.868 -0.165 0.000 0.976 87 T HN 0.298 nan 8.240 nan 0.000 0.441 88 F N 2.362 122.291 119.950 -0.034 0.000 2.436 88 F HA 0.580 5.107 4.527 0.000 0.000 0.340 88 F C 0.681 176.470 175.800 -0.020 0.000 1.113 88 F CA -0.997 56.981 58.000 -0.037 0.000 1.022 88 F CB 1.493 40.480 39.000 -0.023 0.000 1.128 88 F HN 0.162 nan 8.300 nan 0.000 0.466 89 K N 3.134 123.617 120.400 0.139 0.000 2.397 89 K HA 0.478 4.798 4.320 0.000 0.000 0.253 89 K C -1.407 175.230 176.600 0.061 0.000 0.932 89 K CA -1.047 55.285 56.287 0.075 0.000 0.795 89 K CB 2.611 35.130 32.500 0.033 0.000 1.159 89 K HN 0.416 nan 8.250 nan 0.000 0.424 90 L N 5.888 127.134 121.223 0.038 0.000 2.375 90 L HA 0.232 4.572 4.340 0.000 0.000 0.276 90 L C 0.606 177.486 176.870 0.017 0.000 1.162 90 L CA 0.141 54.992 54.840 0.019 0.000 0.991 90 L CB -0.213 41.845 42.059 -0.001 0.000 1.315 90 L HN 0.769 nan 8.230 nan 0.000 0.431 91 I N -0.259 120.323 120.570 0.019 0.000 3.111 91 I HA 0.143 4.313 4.170 0.000 0.000 0.272 91 I C 0.038 176.163 176.117 0.014 0.000 1.268 91 I CA 0.316 61.624 61.300 0.014 0.000 1.467 91 I CB -0.199 37.806 38.000 0.010 0.000 1.087 91 I HN 0.402 nan 8.210 nan 0.000 0.467 92 K N 1.008 121.420 120.400 0.020 0.000 2.525 92 K HA 0.708 5.028 4.320 0.000 0.000 0.254 92 K C -0.372 176.252 176.600 0.040 0.000 0.934 92 K CA 0.050 56.356 56.287 0.032 0.000 0.802 92 K CB 2.163 34.685 32.500 0.037 0.000 1.295 92 K HN 0.347 nan 8.250 nan 0.000 0.433 93 G N 0.417 109.240 108.800 0.039 0.000 2.663 93 G HA2 -0.161 3.800 3.960 0.000 0.000 0.686 93 G HA3 -0.161 3.800 3.960 0.000 0.000 0.686 93 G C -0.101 174.801 174.900 0.003 0.000 1.288 93 G CA -0.330 44.786 45.100 0.027 0.000 0.836 93 G HN 0.416 nan 8.290 nan 0.000 0.584 94 S N 0.411 116.105 115.700 -0.010 0.000 2.540 94 S HA 0.504 4.974 4.470 0.000 0.000 0.222 94 S C 1.631 176.206 174.600 -0.042 0.000 1.008 94 S CA 1.370 59.558 58.200 -0.019 0.000 0.939 94 S CB 0.150 63.342 63.200 -0.014 0.000 0.865 94 S HN 2.573 nan 8.310 nan 0.000 0.499 95 G N 3.064 111.829 108.800 -0.058 0.000 2.569 95 G HA2 -0.229 3.731 3.960 0.000 0.000 0.259 95 G HA3 -0.229 3.731 3.960 0.000 0.000 0.259 95 G C -2.930 171.906 174.900 -0.107 0.000 1.263 95 G CA -0.505 44.530 45.100 -0.109 0.000 0.928 95 G HN 0.301 nan 8.290 nan 0.000 0.572 96 P HA 0.518 nan 4.420 nan 0.000 0.274 96 P C -0.500 176.493 177.300 -0.512 0.000 1.231 96 P CA -0.139 62.785 63.100 -0.293 0.000 0.790 96 P CB 1.504 33.043 31.700 -0.268 0.000 0.951 97 V N 3.255 122.850 119.914 -0.531 0.000 2.656 97 V HA 0.350 4.470 4.120 0.000 0.000 0.307 97 V C -0.577 175.159 176.094 -0.597 0.000 1.051 97 V CA -0.562 61.423 62.300 -0.526 0.000 0.893 97 V CB 1.377 33.050 31.823 -0.248 0.000 0.999 97 V HN 0.412 nan 8.190 nan 0.000 0.426 98 Y N 4.076 124.277 120.300 -0.165 0.000 2.377 98 Y HA 0.700 5.250 4.550 0.000 0.000 0.339 98 Y C 0.074 175.660 175.900 -0.524 0.000 1.011 98 Y CA -0.848 57.062 58.100 -0.317 0.000 1.093 98 Y CB 1.679 39.974 38.460 -0.274 0.000 1.201 98 Y HN 0.405 nan 8.280 nan 0.000 0.455 99 I N 3.673 123.978 120.570 -0.443 0.000 2.389 99 I HA 0.343 4.513 4.170 0.000 0.000 0.288 99 I C -0.891 174.913 176.117 -0.521 0.000 0.999 99 I CA -0.555 60.456 61.300 -0.482 0.000 1.129 99 I CB 1.102 38.805 38.000 -0.494 0.000 1.288 99 I HN 0.693 nan 8.210 nan 0.000 0.444 100 H N 3.721 122.733 119.070 -0.096 0.000 2.572 100 H HA 0.865 5.421 4.556 0.000 0.000 0.359 100 H C 0.296 175.568 175.328 -0.092 0.000 1.134 100 H CA -0.649 55.328 56.048 -0.118 0.000 1.187 100 H CB 2.221 32.017 29.762 0.058 0.000 1.597 100 H HN 0.785 nan 8.280 nan 0.000 0.524 101 G N 0.480 109.259 108.800 -0.034 0.000 2.435 101 G HA2 0.268 4.228 3.960 0.000 0.000 0.228 101 G HA3 0.268 4.228 3.960 0.000 0.000 0.228 101 G C -1.804 173.071 174.900 -0.041 0.000 1.198 101 G CA -0.733 44.323 45.100 -0.073 0.000 0.948 101 G HN 0.875 nan 8.290 nan 0.000 0.487 102 H N -0.751 118.282 119.070 -0.062 0.000 3.068 102 H HA 0.438 4.994 4.556 0.000 0.000 0.342 102 H C -1.509 173.749 175.328 -0.116 0.000 1.284 102 H CA -0.853 55.175 56.048 -0.032 0.000 1.181 102 H CB 0.724 30.516 29.762 0.050 0.000 1.898 102 H HN 0.630 nan 8.280 nan 0.000 0.540 103 N N 2.305 121.067 118.700 0.104 0.000 2.405 103 N HA 0.459 5.199 4.740 0.000 0.000 0.299 103 N C -0.401 175.212 175.510 0.171 0.000 1.075 103 N CA -0.755 52.333 53.050 0.063 0.000 0.884 103 N CB 2.149 40.751 38.487 0.192 0.000 1.194 103 N HN 0.266 nan 8.380 nan 0.000 0.491 104 I N 0.000 120.659 120.570 0.149 0.000 2.984 104 I HA 0.000 4.170 4.170 0.000 0.000 0.288 104 I CA 0.000 61.374 61.300 0.123 0.000 1.566 104 I CB 0.000 38.054 38.000 0.090 0.000 1.214 104 I HN 0.000 nan 8.210 nan 0.000 0.494