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 1kkm_1_H DATA FIRST_RESID 2 DATA SEQUENCE AQKTFKVTAD SGIHARPATV LVQTASKYDA DVNLEYNGKT VNLKXIMGVM DATA SEQUENCE SLGIAKGAEI TISASGADEN DALNALEETM KSERLGE 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 0.000 177.584 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 3 Q N -0.281 119.518 119.800 -0.002 0.000 2.737 3 Q HA 0.863 5.204 4.340 0.000 0.000 0.307 3 Q C -0.702 175.297 176.000 -0.002 0.000 0.905 3 Q CA -0.511 55.298 55.803 0.009 0.000 0.753 3 Q CB 2.272 31.013 28.738 0.005 0.000 1.463 3 Q HN 1.451 nan 8.270 nan 0.000 0.455 4 K N 0.575 120.982 120.400 0.012 0.000 2.589 4 K HA 0.407 4.727 4.320 0.000 0.000 0.298 4 K C -1.207 175.331 176.600 -0.103 0.000 1.136 4 K CA -0.552 55.675 56.287 -0.099 0.000 1.020 4 K CB 0.910 33.389 32.500 -0.036 0.000 1.345 4 K HN 0.459 nan 8.250 nan 0.000 0.478 5 T N 2.606 117.035 114.554 -0.208 0.000 2.889 5 T HA 0.826 5.177 4.350 0.000 0.000 0.291 5 T C -0.340 174.180 174.700 -0.300 0.000 0.995 5 T CA 0.070 62.117 62.100 -0.089 0.000 1.092 5 T CB -0.097 68.739 68.868 -0.052 0.000 0.954 5 T HN 0.394 nan 8.240 nan 0.000 0.506 6 F N 0.475 120.412 119.950 -0.022 0.000 2.631 6 F HA 0.693 5.221 4.527 0.000 0.000 0.328 6 F C 0.448 176.231 175.800 -0.029 0.000 1.067 6 F CA -1.243 56.740 58.000 -0.028 0.000 0.969 6 F CB 1.183 40.159 39.000 -0.040 0.000 1.332 6 F HN 0.417 nan 8.300 nan 0.000 0.490 7 K N 0.519 121.024 120.400 0.176 0.000 2.394 7 K HA 0.709 5.029 4.320 0.000 0.000 0.260 7 K C -1.289 175.352 176.600 0.069 0.000 0.967 7 K CA -0.732 55.606 56.287 0.085 0.000 0.855 7 K CB 0.908 33.439 32.500 0.051 0.000 1.101 7 K HN 0.540 nan 8.250 nan 0.000 0.433 8 V N 3.445 123.369 119.914 0.017 0.000 2.446 8 V HA 0.093 4.213 4.120 0.000 0.000 0.276 8 V C 1.851 177.941 176.094 -0.006 0.000 1.030 8 V CA 0.795 63.082 62.300 -0.022 0.000 1.033 8 V CB 0.399 32.171 31.823 -0.085 0.000 0.993 8 V HN 1.071 nan 8.190 nan 0.000 0.477 9 T N 2.658 117.211 114.554 -0.001 0.000 3.021 9 T HA 0.187 4.537 4.350 0.000 0.000 0.245 9 T C 1.123 175.824 174.700 0.001 0.000 1.028 9 T CA 0.542 62.645 62.100 0.006 0.000 1.139 9 T CB 0.003 68.879 68.868 0.013 0.000 0.884 9 T HN 0.948 nan 8.240 nan 0.000 0.457 10 A N 2.792 125.607 122.820 -0.009 0.000 2.592 10 A HA 0.038 4.358 4.320 0.000 0.000 0.250 10 A C 1.227 178.818 177.584 0.013 0.000 1.017 10 A CA 0.488 52.523 52.037 -0.003 0.000 0.794 10 A CB -0.300 18.687 19.000 -0.023 0.000 0.917 10 A HN 0.605 nan 8.150 nan 0.000 0.515 11 D N 2.482 122.896 120.400 0.024 0.000 2.097 11 D HA -0.123 4.517 4.640 0.000 0.000 0.195 11 D C 2.031 178.361 176.300 0.050 0.000 0.989 11 D CA 1.901 55.919 54.000 0.030 0.000 0.827 11 D CB -0.230 40.586 40.800 0.026 0.000 0.966 11 D HN 0.645 nan 8.370 nan 0.000 0.456 12 S N 0.204 115.950 115.700 0.078 0.000 2.420 12 S HA 0.055 4.525 4.470 0.000 0.000 0.237 12 S C 1.457 176.188 174.600 0.218 0.000 1.023 12 S CA 0.871 59.164 58.200 0.156 0.000 0.991 12 S CB -0.417 62.948 63.200 0.275 0.000 0.792 12 S HN 0.636 nan 8.310 nan 0.000 0.488 13 G N 0.932 109.792 108.800 0.100 0.000 2.760 13 G HA2 -0.221 3.739 3.960 0.000 0.000 0.246 13 G HA3 -0.221 3.739 3.960 0.000 0.000 0.246 13 G C -0.451 174.431 174.900 -0.031 0.000 1.359 13 G CA -0.505 44.623 45.100 0.046 0.000 0.861 13 G HN 0.373 nan 8.290 nan 0.000 0.541 14 I N 2.801 123.322 120.570 -0.082 0.000 2.206 14 I HA 0.266 4.436 4.170 0.000 0.000 0.292 14 I C 1.279 177.329 176.117 -0.112 0.000 1.156 14 I CA -0.454 60.747 61.300 -0.166 0.000 1.356 14 I CB -0.748 37.158 38.000 -0.156 0.000 1.494 14 I HN 0.651 nan 8.210 nan 0.000 0.601 15 H N 2.566 121.619 119.070 -0.028 0.000 2.816 15 H HA 0.608 5.164 4.556 0.000 0.000 0.250 15 H C 1.545 176.863 175.328 -0.017 0.000 1.562 15 H CA -0.130 55.908 56.048 -0.016 0.000 1.630 15 H CB 0.047 29.803 29.762 -0.010 0.000 1.618 15 H HN 0.215 nan 8.280 nan 0.000 0.912 16 A N 0.019 122.970 122.820 0.218 0.000 1.852 16 A HA -0.292 4.028 4.320 0.000 0.000 0.217 16 A C 2.727 180.329 177.584 0.031 0.000 1.215 16 A CA 3.610 55.715 52.037 0.113 0.000 0.641 16 A CB -1.915 17.164 19.000 0.132 0.000 0.838 16 A HN 0.867 nan 8.150 nan 0.000 0.450 17 R N -0.268 120.277 120.500 0.076 0.000 2.115 17 R HA -0.157 4.184 4.340 0.000 0.000 0.239 17 R C 0.475 176.704 176.300 -0.119 0.000 1.133 17 R CA 2.247 58.340 56.100 -0.013 0.000 0.935 17 R CB -2.918 27.416 30.300 0.057 0.000 0.853 17 R HN 0.607 nan 8.270 nan 0.000 0.433 18 P HA -0.156 nan 4.420 nan 0.000 0.213 18 P C 1.695 178.902 177.300 -0.155 0.000 1.170 18 P CA 2.106 65.064 63.100 -0.237 0.000 0.902 18 P CB -0.306 31.180 31.700 -0.356 0.000 0.789 19 A N -1.038 121.696 122.820 -0.143 0.000 1.917 19 A HA -0.250 4.070 4.320 0.000 0.000 0.219 19 A C 2.286 179.834 177.584 -0.061 0.000 1.182 19 A CA 2.745 54.729 52.037 -0.089 0.000 0.633 19 A CB -2.022 16.942 19.000 -0.060 0.000 0.819 19 A HN 0.181 nan 8.150 nan 0.000 0.448 20 T N -0.406 114.118 114.554 -0.049 0.000 2.684 20 T HA -0.144 4.206 4.350 0.000 0.000 0.267 20 T C 1.856 176.536 174.700 -0.033 0.000 1.036 20 T CA 1.779 63.861 62.100 -0.030 0.000 1.148 20 T CB -0.448 68.409 68.868 -0.018 0.000 0.863 20 T HN 0.190 nan 8.240 nan 0.000 0.436 21 V N 0.990 120.876 119.914 -0.046 0.000 2.453 21 V HA -0.043 4.077 4.120 0.000 0.000 0.247 21 V C 2.409 178.476 176.094 -0.045 0.000 1.048 21 V CA 1.172 63.447 62.300 -0.042 0.000 1.049 21 V CB -0.630 31.163 31.823 -0.050 0.000 0.672 21 V HN 0.386 nan 8.190 nan 0.000 0.457 22 L N 0.407 121.589 121.223 -0.067 0.000 1.948 22 L HA -0.155 4.185 4.340 0.000 0.000 0.212 22 L C 2.702 179.549 176.870 -0.037 0.000 1.074 22 L CA 2.093 56.890 54.840 -0.073 0.000 0.753 22 L CB -0.786 41.211 42.059 -0.105 0.000 0.888 22 L HN 0.402 nan 8.230 nan 0.000 0.432 23 V N -2.176 117.719 119.914 -0.032 0.000 2.324 23 V HA -0.379 3.741 4.120 0.000 0.000 0.250 23 V C 2.253 178.349 176.094 0.003 0.000 1.060 23 V CA 2.238 64.531 62.300 -0.011 0.000 1.042 23 V CB -1.036 30.781 31.823 -0.011 0.000 0.650 23 V HN 0.632 nan 8.190 nan 0.000 0.450 24 Q N 0.024 119.822 119.800 -0.004 0.000 2.135 24 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 24 Q C 2.282 178.292 176.000 0.016 0.000 0.981 24 Q CA 2.533 58.336 55.803 -0.000 0.000 0.856 24 Q CB -0.249 28.485 28.738 -0.008 0.000 0.902 24 Q HN 0.783 nan 8.270 nan 0.000 0.425 25 T N 0.234 114.807 114.554 0.032 0.000 2.698 25 T HA -0.065 4.286 4.350 0.000 0.000 0.260 25 T C 1.771 176.578 174.700 0.180 0.000 1.044 25 T CA 1.231 63.385 62.100 0.090 0.000 1.149 25 T CB -0.464 68.445 68.868 0.070 0.000 0.864 25 T HN 0.474 nan 8.240 nan 0.000 0.419 26 A N 1.391 124.289 122.820 0.130 0.000 1.997 26 A HA -0.160 4.160 4.320 0.000 0.000 0.221 26 A C 2.537 180.234 177.584 0.189 0.000 1.172 26 A CA 2.131 54.267 52.037 0.165 0.000 0.645 26 A CB -0.923 18.114 19.000 0.061 0.000 0.813 26 A HN 0.454 nan 8.150 nan 0.000 0.454 27 S N -0.272 115.483 115.700 0.091 0.000 2.399 27 S HA -0.125 4.345 4.470 0.000 0.000 0.231 27 S C 1.660 176.249 174.600 -0.018 0.000 1.022 27 S CA 1.431 59.654 58.200 0.038 0.000 0.983 27 S CB -0.214 62.991 63.200 0.007 0.000 0.803 27 S HN 0.691 nan 8.310 nan 0.000 0.480 28 K N 0.089 120.434 120.400 -0.092 0.000 2.519 28 K HA -0.025 4.295 4.320 0.000 0.000 0.196 28 K C -0.489 175.738 176.600 -0.621 0.000 1.041 28 K CA 0.667 56.740 56.287 -0.358 0.000 0.954 28 K CB -0.082 32.115 32.500 -0.504 0.000 0.774 28 K HN 0.403 nan 8.250 nan 0.000 0.480 29 Y N 0.089 120.386 120.300 -0.004 0.000 2.487 29 Y HA 0.102 4.652 4.550 0.000 0.000 0.337 29 Y C 1.067 176.967 175.900 -0.000 0.000 1.076 29 Y CA -1.059 57.040 58.100 -0.001 0.000 1.115 29 Y CB 1.220 39.680 38.460 0.000 0.000 1.235 29 Y HN -0.150 nan 8.280 nan 0.000 0.468 30 D N 1.050 121.534 120.400 0.141 0.000 2.123 30 D HA -0.009 4.631 4.640 0.000 0.000 0.200 30 D C 0.939 177.290 176.300 0.084 0.000 0.976 30 D CA 0.831 54.879 54.000 0.080 0.000 0.831 30 D CB -0.213 40.622 40.800 0.059 0.000 0.974 30 D HN 0.610 nan 8.370 nan 0.000 0.469 31 A N 1.443 124.325 122.820 0.104 0.000 2.521 31 A HA -0.006 4.314 4.320 0.000 0.000 0.237 31 A C 0.233 177.853 177.584 0.061 0.000 1.087 31 A CA 0.163 52.240 52.037 0.067 0.000 0.777 31 A CB 0.184 19.215 19.000 0.050 0.000 1.035 31 A HN -0.047 nan 8.150 nan 0.000 0.510 32 D N -0.986 119.437 120.400 0.039 0.000 2.354 32 D HA 0.524 5.165 4.640 0.000 0.000 0.247 32 D C -0.611 175.706 176.300 0.028 0.000 1.138 32 D CA 0.157 54.176 54.000 0.033 0.000 0.958 32 D CB 1.336 42.151 40.800 0.024 0.000 1.144 32 D HN 0.197 nan 8.370 nan 0.000 0.458 33 V N 2.150 122.080 119.914 0.026 0.000 2.610 33 V HA 0.295 4.415 4.120 0.000 0.000 0.298 33 V C -0.370 175.734 176.094 0.016 0.000 1.067 33 V CA -1.008 61.303 62.300 0.018 0.000 0.894 33 V CB 1.650 33.484 31.823 0.019 0.000 1.015 33 V HN 0.393 nan 8.190 nan 0.000 0.432 34 N N 3.393 122.103 118.700 0.017 0.000 2.459 34 N HA 0.730 5.471 4.740 0.000 0.000 0.288 34 N C -1.173 174.350 175.510 0.022 0.000 1.186 34 N CA -0.528 52.534 53.050 0.020 0.000 0.917 34 N CB 2.905 41.406 38.487 0.023 0.000 1.219 34 N HN 0.586 nan 8.380 nan 0.000 0.525 35 L N 1.132 122.371 121.223 0.026 0.000 2.438 35 L HA 0.349 4.689 4.340 0.000 0.000 0.270 35 L C -1.083 175.821 176.870 0.056 0.000 0.972 35 L CA -0.723 54.136 54.840 0.031 0.000 0.831 35 L CB 1.696 43.761 42.059 0.011 0.000 1.273 35 L HN 0.679 nan 8.230 nan 0.000 0.405 36 E N 4.456 124.702 120.200 0.076 0.000 2.222 36 E HA 0.401 4.752 4.350 0.000 0.000 0.267 36 E C -1.894 174.816 176.600 0.184 0.000 0.884 36 E CA -0.440 56.024 56.400 0.105 0.000 0.764 36 E CB 1.832 31.579 29.700 0.079 0.000 1.169 36 E HN 0.488 nan 8.360 nan 0.000 0.413 37 Y N 3.790 124.099 120.300 0.016 0.000 2.315 37 Y HA 0.293 4.844 4.550 0.000 0.000 0.324 37 Y C -0.771 175.137 175.900 0.013 0.000 1.062 37 Y CA -1.078 57.032 58.100 0.016 0.000 1.159 37 Y CB 1.086 39.553 38.460 0.012 0.000 1.145 37 Y HN 0.924 nan 8.280 nan 0.000 0.442 38 N N 4.732 123.425 118.700 -0.011 0.000 2.714 38 N HA -0.270 4.470 4.740 0.000 0.000 0.253 38 N C 0.926 176.390 175.510 -0.078 0.000 1.024 38 N CA 0.639 53.602 53.050 -0.145 0.000 0.726 38 N CB -0.911 37.341 38.487 -0.392 0.000 0.908 38 N HN 1.196 nan 8.380 nan 0.000 0.542 39 G N -0.508 108.287 108.800 -0.008 0.000 2.550 39 G HA2 -0.399 3.561 3.960 0.000 0.000 0.233 39 G HA3 -0.399 3.561 3.960 0.000 0.000 0.233 39 G C 0.201 175.106 174.900 0.009 0.000 1.170 39 G CA 0.669 45.768 45.100 -0.002 0.000 0.693 39 G HN 0.317 nan 8.290 nan 0.000 0.512 40 K N 2.370 122.770 120.400 -0.000 0.000 2.472 40 K HA 0.395 4.715 4.320 0.000 0.000 0.280 40 K C -0.056 176.574 176.600 0.050 0.000 1.028 40 K CA 0.661 56.959 56.287 0.019 0.000 1.045 40 K CB 0.574 33.081 32.500 0.013 0.000 0.902 40 K HN 0.341 nan 8.250 nan 0.000 0.478 41 T N 2.139 116.716 114.554 0.039 0.000 2.824 41 T HA 0.499 4.850 4.350 0.000 0.000 0.282 41 T C -0.254 174.467 174.700 0.035 0.000 0.993 41 T CA -0.749 61.376 62.100 0.042 0.000 0.967 41 T CB 1.347 70.235 68.868 0.032 0.000 0.960 41 T HN 0.401 nan 8.240 nan 0.000 0.441 42 V N 1.039 120.975 119.914 0.036 0.000 3.158 42 V HA 0.724 4.844 4.120 0.000 0.000 0.311 42 V C -0.480 175.627 176.094 0.022 0.000 1.181 42 V CA -1.281 61.036 62.300 0.028 0.000 1.054 42 V CB 2.163 34.005 31.823 0.031 0.000 1.085 42 V HN 0.715 nan 8.190 nan 0.000 0.446 43 N N 1.051 119.762 118.700 0.018 0.000 2.408 43 N HA 0.260 5.000 4.740 0.000 0.000 0.257 43 N C 0.368 175.886 175.510 0.013 0.000 1.064 43 N CA -0.162 52.898 53.050 0.016 0.000 0.952 43 N CB 1.254 39.750 38.487 0.015 0.000 1.093 43 N HN 0.923 nan 8.380 nan 0.000 0.490 44 L N 2.633 123.862 121.223 0.011 0.000 2.622 44 L HA 0.018 4.358 4.340 0.000 0.000 0.233 44 L C 0.918 177.793 176.870 0.007 0.000 1.156 44 L CA 0.638 55.480 54.840 0.002 0.000 0.866 44 L CB 0.017 42.072 42.059 -0.006 0.000 0.980 44 L HN 0.441 nan 8.230 nan 0.000 0.448 48 M N 1.083 120.688 119.600 0.009 0.000 2.164 48 M HA -0.224 4.257 4.480 0.000 0.000 0.251 48 M C 2.085 178.395 176.300 0.017 0.000 1.087 48 M CA 2.298 57.606 55.300 0.013 0.000 1.071 48 M CB -2.169 30.438 32.600 0.012 0.000 1.347 48 M HN 0.577 nan 8.290 nan 0.000 0.399 49 G N -0.116 108.693 108.800 0.015 0.000 2.446 49 G HA2 -0.105 3.855 3.960 0.000 0.000 0.217 49 G HA3 -0.105 3.855 3.960 0.000 0.000 0.217 49 G C 1.645 176.559 174.900 0.024 0.000 1.168 49 G CA 1.210 46.322 45.100 0.020 0.000 0.771 49 G HN 0.383 nan 8.290 nan 0.000 0.551 50 V N 1.330 121.252 119.914 0.014 0.000 2.223 50 V HA -0.245 3.875 4.120 0.000 0.000 0.244 50 V C 2.904 179.007 176.094 0.015 0.000 1.045 50 V CA 2.268 64.572 62.300 0.007 0.000 1.000 50 V CB -0.620 31.195 31.823 -0.014 0.000 0.635 50 V HN 0.357 nan 8.190 nan 0.000 0.445 51 M N 1.044 120.651 119.600 0.013 0.000 2.260 51 M HA -0.196 4.285 4.480 0.000 0.000 0.261 51 M C 2.358 178.682 176.300 0.040 0.000 1.066 51 M CA 2.153 57.467 55.300 0.023 0.000 1.082 51 M CB -0.729 31.886 32.600 0.025 0.000 1.388 51 M HN 0.655 nan 8.290 nan 0.000 0.419 52 S N 0.621 116.345 115.700 0.040 0.000 2.406 52 S HA -0.058 4.412 4.470 0.000 0.000 0.228 52 S C 1.768 176.410 174.600 0.070 0.000 1.020 52 S CA 0.683 58.911 58.200 0.046 0.000 0.965 52 S CB -0.722 62.500 63.200 0.036 0.000 0.798 52 S HN 0.515 nan 8.310 nan 0.000 0.488 53 L N 1.325 122.605 121.223 0.095 0.000 2.127 53 L HA 0.026 4.367 4.340 0.000 0.000 0.211 53 L C 2.009 179.020 176.870 0.236 0.000 1.089 53 L CA 0.909 55.856 54.840 0.178 0.000 0.757 53 L CB -1.473 40.732 42.059 0.244 0.000 0.899 53 L HN 0.663 nan 8.230 nan 0.000 0.434 54 G N 0.918 109.814 108.800 0.159 0.000 2.246 54 G HA2 -0.292 3.668 3.960 0.000 0.000 0.273 54 G HA3 -0.292 3.668 3.960 0.000 0.000 0.273 54 G C 0.130 175.163 174.900 0.222 0.000 1.055 54 G CA -0.135 45.059 45.100 0.156 0.000 0.851 54 G HN 0.342 nan 8.290 nan 0.000 0.500 55 I N 0.876 121.494 120.570 0.081 0.000 2.769 55 I HA 0.293 4.463 4.170 0.000 0.000 0.285 55 I C 1.163 177.212 176.117 -0.114 0.000 1.173 55 I CA 0.720 61.859 61.300 -0.269 0.000 1.389 55 I CB 0.261 37.952 38.000 -0.514 0.000 1.404 55 I HN 0.424 nan 8.210 nan 0.000 0.544 56 A N 5.441 128.251 122.820 -0.017 0.000 2.261 56 A HA 0.770 5.090 4.320 0.000 0.000 0.323 56 A C 0.371 177.951 177.584 -0.007 0.000 1.107 56 A CA -0.668 51.383 52.037 0.024 0.000 0.883 56 A CB 0.460 19.513 19.000 0.087 0.000 1.251 56 A HN 0.671 nan 8.150 nan 0.000 0.502 57 K N -0.452 119.956 120.400 0.013 0.000 2.489 57 K HA 0.454 4.775 4.320 0.000 0.000 0.278 57 K C 1.261 177.875 176.600 0.023 0.000 1.000 57 K CA 0.603 56.895 56.287 0.009 0.000 1.012 57 K CB -0.815 31.696 32.500 0.018 0.000 0.903 57 K HN 2.648 nan 8.250 nan 0.000 0.485 58 G N -0.699 108.112 108.800 0.018 0.000 2.157 58 G HA2 0.169 4.129 3.960 0.000 0.000 0.248 58 G HA3 0.169 4.129 3.960 0.000 0.000 0.248 58 G C 0.452 175.383 174.900 0.052 0.000 0.979 58 G CA 0.587 45.707 45.100 0.034 0.000 0.650 58 G HN 2.022 nan 8.290 nan 0.000 0.529 59 A N -0.186 122.650 122.820 0.026 0.000 2.316 59 A HA 0.708 5.029 4.320 0.000 0.000 0.284 59 A C 0.280 177.879 177.584 0.025 0.000 1.115 59 A CA 0.101 52.164 52.037 0.043 0.000 0.812 59 A CB 0.697 19.573 19.000 -0.208 0.000 1.064 59 A HN 0.441 nan 8.150 nan 0.000 0.489 60 E N 1.622 121.885 120.200 0.105 0.000 2.114 60 E HA 0.491 4.842 4.350 0.000 0.000 0.266 60 E C -0.831 175.836 176.600 0.112 0.000 0.896 60 E CA -0.325 56.130 56.400 0.092 0.000 0.750 60 E CB 0.643 30.400 29.700 0.094 0.000 1.121 60 E HN 0.638 nan 8.360 nan 0.000 0.413 61 I N 0.372 120.985 120.570 0.071 0.000 2.750 61 I HA 0.625 4.795 4.170 0.000 0.000 0.308 61 I C -0.609 175.588 176.117 0.132 0.000 1.016 61 I CA -0.657 60.689 61.300 0.076 0.000 1.098 61 I CB 2.379 40.358 38.000 -0.034 0.000 1.279 61 I HN 0.118 nan 8.210 nan 0.000 0.454 62 T N 5.573 120.197 114.554 0.117 0.000 2.840 62 T HA 0.556 4.906 4.350 0.000 0.000 0.287 62 T C -0.340 174.424 174.700 0.107 0.000 0.991 62 T CA -0.309 61.864 62.100 0.122 0.000 0.964 62 T CB 1.258 70.174 68.868 0.080 0.000 0.954 62 T HN 0.307 nan 8.240 nan 0.000 0.438 63 I N 3.766 124.424 120.570 0.146 0.000 2.392 63 I HA 0.571 4.741 4.170 0.000 0.000 0.295 63 I C 0.541 176.703 176.117 0.075 0.000 0.985 63 I CA -0.598 60.758 61.300 0.094 0.000 1.221 63 I CB 1.447 39.503 38.000 0.094 0.000 1.366 63 I HN 0.778 nan 8.210 nan 0.000 0.467 64 S N 4.142 119.866 115.700 0.041 0.000 2.569 64 S HA 0.958 5.428 4.470 0.000 0.000 0.280 64 S C -0.790 173.817 174.600 0.012 0.000 1.111 64 S CA -0.784 57.431 58.200 0.026 0.000 0.887 64 S CB 2.589 65.804 63.200 0.024 0.000 1.095 64 S HN 0.836 nan 8.310 nan 0.000 0.476 65 A N 0.737 123.558 122.820 0.002 0.000 2.498 65 A HA 0.912 5.232 4.320 0.000 0.000 0.298 65 A C -0.642 176.943 177.584 0.001 0.000 1.075 65 A CA -0.787 51.248 52.037 -0.003 0.000 0.714 65 A CB 1.907 20.891 19.000 -0.027 0.000 1.299 65 A HN 1.200 nan 8.150 nan 0.000 0.407 66 S N 0.215 115.920 115.700 0.008 0.000 2.776 66 S HA 0.761 5.231 4.470 0.000 0.000 0.284 66 S C -0.304 174.306 174.600 0.017 0.000 1.160 66 S CA 0.442 58.648 58.200 0.011 0.000 1.051 66 S CB 0.688 63.895 63.200 0.012 0.000 1.037 66 S HN 2.550 nan 8.310 nan 0.000 0.485 67 G N 2.149 110.959 108.800 0.017 0.000 2.336 67 G HA2 0.499 4.460 3.960 0.000 0.000 0.300 67 G HA3 0.499 4.460 3.960 0.000 0.000 0.300 67 G C 0.557 175.473 174.900 0.026 0.000 1.375 67 G CA -0.015 45.100 45.100 0.025 0.000 0.885 67 G HN 1.158 nan 8.290 nan 0.000 0.599 68 A N -0.019 122.819 122.820 0.031 0.000 1.869 68 A HA -0.080 4.241 4.320 0.000 0.000 0.218 68 A C 1.788 179.394 177.584 0.037 0.000 1.203 68 A CA 2.866 54.922 52.037 0.031 0.000 0.638 68 A CB -0.699 18.322 19.000 0.035 0.000 0.831 68 A HN 1.294 nan 8.150 nan 0.000 0.450 69 D N -0.367 120.069 120.400 0.060 0.000 2.352 69 D HA 0.082 4.723 4.640 0.000 0.000 0.236 69 D C 0.984 177.288 176.300 0.007 0.000 1.148 69 D CA 0.443 54.485 54.000 0.070 0.000 0.844 69 D CB -0.626 40.284 40.800 0.183 0.000 0.933 69 D HN 0.655 nan 8.370 nan 0.000 0.507 70 E N 0.978 121.176 120.200 -0.003 0.000 2.119 70 E HA -0.292 4.059 4.350 0.000 0.000 0.221 70 E C 1.436 177.991 176.600 -0.076 0.000 1.062 70 E CA 1.543 57.922 56.400 -0.033 0.000 0.894 70 E CB -0.209 29.482 29.700 -0.016 0.000 0.785 70 E HN 0.360 nan 8.360 nan 0.000 0.472 71 N N 0.965 119.633 118.700 -0.053 0.000 2.120 71 N HA -0.150 4.590 4.740 0.000 0.000 0.188 71 N C 1.458 176.906 175.510 -0.103 0.000 1.024 71 N CA 1.175 54.189 53.050 -0.060 0.000 0.852 71 N CB -0.397 38.072 38.487 -0.030 0.000 1.003 71 N HN 0.214 nan 8.380 nan 0.000 0.424 72 D N 1.202 121.538 120.400 -0.107 0.000 2.123 72 D HA -0.078 4.562 4.640 0.000 0.000 0.196 72 D C 1.863 177.868 176.300 -0.492 0.000 0.992 72 D CA 0.987 54.901 54.000 -0.144 0.000 0.833 72 D CB -0.117 40.706 40.800 0.038 0.000 0.954 72 D HN 0.225 nan 8.370 nan 0.000 0.455 73 A N 0.958 123.351 122.820 -0.712 0.000 1.877 73 A HA -0.138 4.183 4.320 0.000 0.000 0.216 73 A C 2.433 179.741 177.584 -0.460 0.000 1.186 73 A CA 1.001 52.429 52.037 -1.014 0.000 0.620 73 A CB -0.823 17.842 19.000 -0.559 0.000 0.822 73 A HN 0.203 nan 8.150 nan 0.000 0.443 74 L N -0.329 120.755 121.223 -0.232 0.000 2.141 74 L HA -0.155 4.185 4.340 0.000 0.000 0.209 74 L C 2.163 179.007 176.870 -0.044 0.000 1.094 74 L CA 0.903 55.693 54.840 -0.085 0.000 0.763 74 L CB -0.628 41.417 42.059 -0.023 0.000 0.908 74 L HN 0.345 nan 8.230 nan 0.000 0.437 75 N N 0.556 119.207 118.700 -0.081 0.000 2.142 75 N HA -0.116 4.625 4.740 0.000 0.000 0.186 75 N C 1.943 177.437 175.510 -0.026 0.000 1.023 75 N CA 1.493 54.525 53.050 -0.030 0.000 0.852 75 N CB -0.309 38.160 38.487 -0.031 0.000 0.998 75 N HN 0.285 nan 8.380 nan 0.000 0.424 76 A N 1.247 124.015 122.820 -0.086 0.000 1.877 76 A HA -0.038 4.282 4.320 0.000 0.000 0.216 76 A C 2.371 179.940 177.584 -0.026 0.000 1.186 76 A CA 0.925 52.948 52.037 -0.024 0.000 0.620 76 A CB -0.753 18.253 19.000 0.011 0.000 0.822 76 A HN 0.193 nan 8.150 nan 0.000 0.443 77 L N -0.929 120.250 121.223 -0.073 0.000 2.027 77 L HA -0.197 4.143 4.340 0.000 0.000 0.206 77 L C 2.698 179.505 176.870 -0.106 0.000 1.074 77 L CA 1.824 56.609 54.840 -0.092 0.000 0.745 77 L CB -0.559 41.433 42.059 -0.113 0.000 0.898 77 L HN 0.586 nan 8.230 nan 0.000 0.433 78 E N 0.506 120.723 120.200 0.029 0.000 2.085 78 E HA -0.299 4.051 4.350 0.000 0.000 0.194 78 E C 2.185 178.834 176.600 0.082 0.000 0.994 78 E CA 1.853 58.370 56.400 0.194 0.000 0.801 78 E CB 0.096 29.995 29.700 0.332 0.000 0.743 78 E HN 0.530 nan 8.360 nan 0.000 0.453 79 E N 0.013 120.239 120.200 0.043 0.000 2.160 79 E HA -0.191 4.160 4.350 0.000 0.000 0.195 79 E C 1.958 178.556 176.600 -0.003 0.000 0.991 79 E CA 1.787 58.203 56.400 0.026 0.000 0.810 79 E CB -1.243 28.471 29.700 0.024 0.000 0.742 79 E HN 0.347 nan 8.360 nan 0.000 0.466 80 T N 0.397 114.930 114.554 -0.036 0.000 2.812 80 T HA -0.050 4.301 4.350 0.000 0.000 0.264 80 T C 2.115 176.759 174.700 -0.092 0.000 1.042 80 T CA 1.283 63.347 62.100 -0.059 0.000 1.140 80 T CB -0.188 68.637 68.868 -0.072 0.000 0.870 80 T HN 0.283 nan 8.240 nan 0.000 0.445 81 M N 1.544 121.050 119.600 -0.156 0.000 2.106 81 M HA -0.116 4.365 4.480 0.000 0.000 0.259 81 M C 2.784 179.046 176.300 -0.063 0.000 1.068 81 M CA 1.962 57.146 55.300 -0.194 0.000 1.100 81 M CB -1.161 31.197 32.600 -0.403 0.000 1.351 81 M HN 0.374 nan 8.290 nan 0.000 0.404 82 K N -0.784 119.614 120.400 -0.003 0.000 2.116 82 K HA 0.022 4.342 4.320 0.000 0.000 0.203 82 K C 2.203 178.804 176.600 0.002 0.000 1.052 82 K CA 1.557 57.858 56.287 0.023 0.000 0.952 82 K CB -1.199 31.331 32.500 0.050 0.000 0.729 82 K HN 0.358 nan 8.250 nan 0.000 0.446 83 S N 0.798 116.494 115.700 -0.007 0.000 2.356 83 S HA -0.134 4.336 4.470 0.000 0.000 0.223 83 S C 1.426 176.016 174.600 -0.017 0.000 1.032 83 S CA 1.416 59.611 58.200 -0.009 0.000 1.005 83 S CB -0.112 63.082 63.200 -0.010 0.000 0.867 83 S HN 0.632 nan 8.310 nan 0.000 0.449 84 E N 0.419 120.600 120.200 -0.032 0.000 2.437 84 E HA 0.182 4.532 4.350 0.000 0.000 0.189 84 E C 0.027 176.606 176.600 -0.036 0.000 1.054 84 E CA -0.082 56.295 56.400 -0.037 0.000 0.874 84 E CB 0.034 29.699 29.700 -0.058 0.000 1.011 84 E HN 0.318 nan 8.360 nan 0.000 0.474 85 R N -0.089 120.396 120.500 -0.025 0.000 3.516 85 R HA -0.194 4.147 4.340 0.000 0.000 0.271 85 R C 1.008 177.290 176.300 -0.029 0.000 1.098 85 R CA 0.298 56.388 56.100 -0.016 0.000 0.732 85 R CB -2.474 27.822 30.300 -0.007 0.000 1.152 85 R HN 0.251 nan 8.270 nan 0.000 0.455 86 L N -2.821 118.369 121.223 -0.054 0.000 2.102 86 L HA 0.231 4.571 4.340 0.000 0.000 0.202 86 L C 1.562 178.397 176.870 -0.059 0.000 1.076 86 L CA 1.315 56.107 54.840 -0.080 0.000 0.761 86 L CB -0.164 41.815 42.059 -0.132 0.000 0.921 86 L HN 0.486 nan 8.230 nan 0.000 0.444 87 G N -0.610 108.168 108.800 -0.037 0.000 2.664 87 G HA2 0.546 4.506 3.960 0.000 0.000 0.303 87 G HA3 0.546 4.506 3.960 0.000 0.000 0.303 87 G C -1.684 173.296 174.900 0.133 0.000 1.243 87 G CA -0.069 45.051 45.100 0.033 0.000 0.826 87 G HN 0.230 nan 8.290 nan 0.000 0.498 88 E N 0.000 120.355 120.200 0.259 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.562 56.400 0.270 0.000 0.976 88 E CB 0.000 29.766 29.700 0.110 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440