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 2xg2_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLRL EGLSPKEIKK ELLK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.631 176.600 0.051 0.000 0.988 3 K CA 0.000 56.315 56.287 0.046 0.000 0.838 3 K CB 0.000 32.508 32.500 0.013 0.000 1.064 4 V N 1.027 120.958 119.914 0.029 0.000 2.823 4 V HA 0.509 4.629 4.120 -0.000 0.000 0.312 4 V C -0.918 175.180 176.094 0.007 0.000 1.072 4 V CA -0.773 61.537 62.300 0.017 0.000 0.937 4 V CB 1.621 33.451 31.823 0.013 0.000 1.013 4 V HN 0.758 nan 8.190 nan 0.000 0.430 5 C N 5.806 125.096 119.300 -0.015 0.000 2.464 5 C HA 0.343 4.803 4.460 -0.000 0.000 0.370 5 C C 1.704 176.674 174.990 -0.034 0.000 1.267 5 C CA -0.302 58.696 59.018 -0.034 0.000 1.781 5 C CB -0.665 27.018 27.740 -0.094 0.000 2.431 5 C HN 1.019 nan 8.230 nan 0.000 0.556 6 E N 3.331 123.535 120.200 0.007 0.000 2.160 6 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 6 E C 1.234 177.824 176.600 -0.017 0.000 0.991 6 E CA 1.415 57.836 56.400 0.035 0.000 0.810 6 E CB 0.126 29.913 29.700 0.145 0.000 0.742 6 E HN 0.789 nan 8.360 nan 0.000 0.466 7 I N 0.659 121.185 120.570 -0.074 0.000 2.499 7 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 7 I C 2.521 178.572 176.117 -0.109 0.000 1.085 7 I CA 1.089 62.337 61.300 -0.087 0.000 1.422 7 I CB -0.315 37.644 38.000 -0.069 0.000 1.165 7 I HN -0.020 nan 8.210 nan 0.000 0.440 8 S N 0.232 115.763 115.700 -0.281 0.000 2.414 8 S HA 0.192 4.662 4.470 -0.000 0.000 0.227 8 S C 1.752 176.235 174.600 -0.194 0.000 1.022 8 S CA 0.447 58.403 58.200 -0.406 0.000 0.958 8 S CB -0.489 62.131 63.200 -0.967 0.000 0.797 8 S HN 0.617 nan 8.310 nan 0.000 0.493 9 G N 1.402 110.116 108.800 -0.142 0.000 2.204 9 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 9 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 9 G C -0.340 174.517 174.900 -0.071 0.000 1.062 9 G CA -0.154 44.901 45.100 -0.075 0.000 0.798 9 G HN 0.555 nan 8.290 nan 0.000 0.496 10 K N 0.605 120.950 120.400 -0.093 0.000 2.258 10 K HA 0.497 4.817 4.320 -0.000 0.000 0.284 10 K C 0.882 177.470 176.600 -0.020 0.000 1.051 10 K CA -0.455 55.795 56.287 -0.062 0.000 0.923 10 K CB 0.803 33.254 32.500 -0.081 0.000 1.046 10 K HN 0.615 nan 8.250 nan 0.000 0.474 11 R N 2.538 123.035 120.500 -0.005 0.000 2.803 11 R HA 0.502 4.842 4.340 -0.000 0.000 0.276 11 R C -2.793 173.518 176.300 0.019 0.000 0.978 11 R CA -2.233 53.878 56.100 0.018 0.000 0.939 11 R CB 0.693 30.999 30.300 0.011 0.000 1.179 11 R HN 0.314 nan 8.270 nan 0.000 0.472 12 P HA 0.034 nan 4.420 nan 0.000 0.266 12 P C -0.229 177.026 177.300 -0.075 0.000 1.195 12 P CA 0.081 63.168 63.100 -0.021 0.000 0.768 12 P CB 0.654 32.364 31.700 0.017 0.000 0.838 13 I N -0.812 119.686 120.570 -0.120 0.000 3.170 13 I HA 0.637 4.807 4.170 -0.000 0.000 0.312 13 I C -0.842 175.201 176.117 -0.124 0.000 1.085 13 I CA -1.554 59.689 61.300 -0.094 0.000 0.999 13 I CB 2.114 40.078 38.000 -0.061 0.000 1.233 13 I HN -0.044 nan 8.210 nan 0.000 0.467 14 V N 2.231 122.094 119.914 -0.085 0.000 2.472 14 V HA 0.865 4.985 4.120 -0.000 0.000 0.290 14 V C 0.270 176.327 176.094 -0.062 0.000 1.037 14 V CA -0.077 62.175 62.300 -0.081 0.000 0.908 14 V CB 1.021 32.810 31.823 -0.058 0.000 0.985 14 V HN 1.008 nan 8.190 nan 0.000 0.454 15 A N 4.422 127.204 122.820 -0.063 0.000 2.594 15 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 15 A C -1.027 176.534 177.584 -0.038 0.000 1.105 15 A CA -0.875 51.135 52.037 -0.045 0.000 0.694 15 A CB 1.604 20.577 19.000 -0.045 0.000 1.291 15 A HN 0.668 nan 8.150 nan 0.000 0.410 16 N N 0.540 119.224 118.700 -0.027 0.000 2.466 16 N HA 0.453 5.193 4.740 -0.000 0.000 0.294 16 N C -0.711 174.789 175.510 -0.017 0.000 1.129 16 N CA -0.242 52.796 53.050 -0.021 0.000 0.931 16 N CB 1.832 40.309 38.487 -0.016 0.000 1.193 16 N HN 0.514 nan 8.380 nan 0.000 0.500 17 S N 1.494 117.185 115.700 -0.014 0.000 2.404 17 S HA 0.442 4.912 4.470 -0.000 0.000 0.309 17 S C -0.254 174.342 174.600 -0.007 0.000 1.076 17 S CA -0.740 57.455 58.200 -0.010 0.000 1.095 17 S CB -0.601 62.594 63.200 -0.007 0.000 0.972 17 S HN 0.360 nan 8.310 nan 0.000 0.484 18 I N 5.291 125.858 120.570 -0.006 0.000 2.347 18 I HA 0.250 4.420 4.170 -0.000 0.000 0.283 18 I C -0.191 175.924 176.117 -0.003 0.000 1.058 18 I CA -0.804 60.493 61.300 -0.004 0.000 1.202 18 I CB 1.004 39.001 38.000 -0.005 0.000 1.386 18 I HN 0.415 nan 8.210 nan 0.000 0.475 19 Q N 6.336 126.135 119.800 -0.002 0.000 2.286 19 Q HA 0.358 4.698 4.340 -0.000 0.000 0.267 19 Q C -0.257 175.742 176.000 -0.001 0.000 1.028 19 Q CA 0.319 56.122 55.803 -0.001 0.000 0.901 19 Q CB 1.071 29.809 28.738 -0.000 0.000 1.183 19 Q HN 0.564 nan 8.270 nan 0.000 0.392 20 R N 1.317 121.817 120.500 -0.000 0.000 2.902 20 R HA 0.749 5.089 4.340 -0.000 0.000 0.258 20 R C -0.284 176.016 176.300 0.000 0.000 1.071 20 R CA -0.843 55.256 56.100 -0.000 0.000 1.024 20 R CB 1.968 32.268 30.300 -0.001 0.000 1.184 20 R HN 0.395 nan 8.270 nan 0.000 0.492 21 R N -0.844 119.656 120.500 0.000 0.000 2.739 21 R HA 0.568 4.907 4.340 -0.000 0.000 0.271 21 R C -1.065 175.235 176.300 0.000 0.000 1.010 21 R CA 0.298 56.398 56.100 0.000 0.000 0.897 21 R CB 2.253 32.553 30.300 0.000 0.000 1.236 21 R HN 0.823 nan 8.270 nan 0.000 0.466 22 G N 1.846 110.647 108.800 0.000 0.000 2.796 22 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.571 22 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.571 22 G C -1.311 173.589 174.900 0.000 0.000 1.370 22 G CA -0.496 44.604 45.100 0.000 0.000 0.856 22 G HN 0.536 nan 8.290 nan 0.000 0.538 23 K N 0.505 120.905 120.400 0.000 0.000 2.211 23 K HA 0.638 4.958 4.320 -0.000 0.000 0.275 23 K C 0.974 177.574 176.600 0.000 0.000 1.024 23 K CA 0.063 56.350 56.287 0.000 0.000 0.887 23 K CB 0.897 33.397 32.500 0.000 0.000 1.084 23 K HN 1.391 nan 8.250 nan 0.000 0.463 24 A N 3.820 126.640 122.820 0.000 0.000 2.615 24 A HA -0.072 4.248 4.320 -0.000 0.000 0.230 24 A C 0.787 178.371 177.584 0.000 0.000 1.062 24 A CA 0.564 52.601 52.037 0.000 0.000 0.758 24 A CB 0.216 19.216 19.000 0.000 0.000 0.995 24 A HN 0.972 nan 8.150 nan 0.000 0.511 25 K N 0.502 120.902 120.400 -0.000 0.000 2.148 25 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 25 K C 2.257 178.857 176.600 -0.000 0.000 1.050 25 K CA 1.378 57.665 56.287 -0.000 0.000 0.942 25 K CB -0.116 32.384 32.500 -0.000 0.000 0.724 25 K HN 0.758 nan 8.250 nan 0.000 0.446 26 R N 1.658 122.158 120.500 -0.000 0.000 2.140 26 R HA -0.210 4.130 4.340 -0.000 0.000 0.250 26 R C 0.540 176.840 176.300 0.000 0.000 1.150 26 R CA 1.736 57.836 56.100 -0.000 0.000 0.966 26 R CB 0.044 30.344 30.300 0.000 0.000 0.869 26 R HN 0.307 nan 8.270 nan 0.000 0.445 27 E N -1.988 118.212 120.200 0.000 0.000 3.319 27 E HA 0.229 4.579 4.350 -0.000 0.000 0.355 27 E C 1.564 178.164 176.600 0.000 0.000 0.486 27 E CA -0.176 56.224 56.400 0.000 0.000 2.305 27 E CB -0.449 29.251 29.700 0.000 0.000 2.119 27 E HN 0.198 nan 8.360 nan 0.000 0.464 28 G N 0.159 108.959 108.800 0.000 0.000 2.805 28 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.227 28 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.227 28 G C 0.750 175.651 174.900 0.000 0.000 1.143 28 G CA 1.594 46.694 45.100 0.000 0.000 0.759 28 G HN 0.772 nan 8.290 nan 0.000 0.634 29 G N -2.961 105.839 108.800 0.000 0.000 2.293 29 G HA2 0.315 4.275 3.960 -0.000 0.000 0.282 29 G HA3 0.315 4.275 3.960 -0.000 0.000 0.282 29 G C 0.918 175.818 174.900 -0.000 0.000 1.299 29 G CA 1.784 46.884 45.100 0.000 0.000 1.018 29 G HN 1.875 nan 8.290 nan 0.000 0.478 30 V N -3.419 116.495 119.914 -0.000 0.000 0.572 30 V HA 0.144 4.264 4.120 -0.000 0.000 0.092 30 V C 2.364 178.458 176.094 -0.000 0.000 1.935 30 V CA 3.016 65.316 62.300 -0.000 0.000 3.442 30 V CB -1.878 29.945 31.823 -0.000 0.000 0.733 30 V HN 3.293 nan 8.190 nan 0.000 0.760 31 G N -0.438 108.362 108.800 -0.000 0.000 2.343 31 G HA2 0.318 4.278 3.960 -0.000 0.000 0.465 31 G HA3 0.318 4.278 3.960 -0.000 0.000 0.465 31 G C -1.098 173.802 174.900 -0.000 0.000 1.282 31 G CA -0.281 44.819 45.100 -0.000 0.000 0.996 31 G HN 0.997 nan 8.290 nan 0.000 0.521 32 K N 0.674 121.074 120.400 -0.000 0.000 2.235 32 K HA 0.527 4.847 4.320 -0.000 0.000 0.266 32 K C -0.434 176.166 176.600 -0.001 0.000 0.980 32 K CA -0.909 55.378 56.287 -0.000 0.000 0.849 32 K CB 1.664 34.164 32.500 -0.000 0.000 1.098 32 K HN 0.284 nan 8.250 nan 0.000 0.445 33 K N 1.652 122.051 120.400 -0.001 0.000 2.156 33 K HA 0.291 4.611 4.320 -0.000 0.000 0.254 33 K C -0.376 176.223 176.600 -0.001 0.000 0.950 33 K CA -0.613 55.674 56.287 -0.001 0.000 0.849 33 K CB 1.813 34.313 32.500 -0.000 0.000 1.100 33 K HN 0.453 nan 8.250 nan 0.000 0.434 34 T N 1.339 115.892 114.554 -0.001 0.000 2.747 34 T HA 0.054 4.404 4.350 -0.000 0.000 0.301 34 T C 1.005 175.705 174.700 -0.001 0.000 0.952 34 T CA -0.093 62.006 62.100 -0.001 0.000 0.983 34 T CB 0.542 69.409 68.868 -0.002 0.000 0.930 34 T HN 0.493 nan 8.240 nan 0.000 0.494 35 T N 2.888 117.442 114.554 -0.001 0.000 3.252 35 T HA 0.444 4.794 4.350 -0.000 0.000 0.250 35 T C 0.703 175.403 174.700 -0.001 0.000 1.123 35 T CA 0.419 62.519 62.100 -0.001 0.000 1.006 35 T CB -0.747 68.121 68.868 -0.000 0.000 0.992 35 T HN 0.954 nan 8.240 nan 0.000 0.547 36 G N 0.528 109.327 108.800 -0.001 0.000 2.352 36 G HA2 0.357 4.317 3.960 -0.000 0.000 0.303 36 G HA3 0.357 4.317 3.960 -0.000 0.000 0.303 36 G C -1.725 173.174 174.900 -0.003 0.000 1.593 36 G CA -0.975 44.123 45.100 -0.002 0.000 0.963 36 G HN 0.306 nan 8.290 nan 0.000 0.685 37 I N 1.871 122.439 120.570 -0.003 0.000 2.586 37 I HA 0.391 4.561 4.170 -0.000 0.000 0.281 37 I C 0.403 176.516 176.117 -0.006 0.000 1.145 37 I CA -0.613 60.684 61.300 -0.005 0.000 1.073 37 I CB 1.777 39.773 38.000 -0.006 0.000 1.238 37 I HN 0.774 nan 8.210 nan 0.000 0.461 38 S N 4.732 120.428 115.700 -0.007 0.000 2.745 38 S HA 0.717 5.187 4.470 -0.000 0.000 0.292 38 S C -0.384 174.209 174.600 -0.013 0.000 1.127 38 S CA -0.692 57.504 58.200 -0.008 0.000 1.007 38 S CB 2.159 65.356 63.200 -0.006 0.000 1.165 38 S HN 0.421 nan 8.310 nan 0.000 0.544 39 K N 0.027 120.418 120.400 -0.015 0.000 2.156 39 K HA 0.694 5.014 4.320 -0.000 0.000 0.254 39 K C -0.689 175.895 176.600 -0.028 0.000 0.950 39 K CA -0.623 55.651 56.287 -0.023 0.000 0.849 39 K CB 1.301 33.788 32.500 -0.021 0.000 1.100 39 K HN 0.848 nan 8.250 nan 0.000 0.434 40 R N 0.144 120.617 120.500 -0.045 0.000 2.690 40 R HA 0.486 4.826 4.340 -0.000 0.000 0.269 40 R C -1.445 174.787 176.300 -0.114 0.000 1.037 40 R CA -1.259 54.804 56.100 -0.060 0.000 0.877 40 R CB 0.892 31.166 30.300 -0.044 0.000 1.255 40 R HN 0.554 nan 8.270 nan 0.000 0.467 41 R N 0.926 121.308 120.500 -0.197 0.000 2.637 41 R HA 0.405 4.745 4.340 -0.000 0.000 0.291 41 R C -0.988 175.024 176.300 -0.480 0.000 0.963 41 R CA -1.067 54.824 56.100 -0.348 0.000 0.901 41 R CB 1.891 31.914 30.300 -0.463 0.000 1.160 41 R HN 0.599 nan 8.270 nan 0.000 0.457 42 Q N 2.491 122.074 119.800 -0.361 0.000 2.340 42 Q HA 0.262 4.602 4.340 -0.000 0.000 0.259 42 Q C -1.197 174.636 176.000 -0.278 0.000 0.964 42 Q CA -0.548 55.107 55.803 -0.246 0.000 0.900 42 Q CB 1.280 29.956 28.738 -0.103 0.000 1.228 42 Q HN 0.508 nan 8.270 nan 0.000 0.449 43 Y N 2.310 122.611 120.300 0.001 0.000 2.354 43 Y HA 0.377 4.927 4.550 -0.000 0.000 0.322 43 Y C -1.603 174.298 175.900 0.001 0.000 1.253 43 Y CA -2.317 55.783 58.100 0.000 0.000 1.272 43 Y CB 0.023 38.484 38.460 0.001 0.000 1.255 43 Y HN 0.499 nan 8.280 nan 0.000 0.500 44 P HA 0.038 nan 4.420 nan 0.000 0.274 44 P C -0.899 176.454 177.300 0.088 0.000 1.237 44 P CA -0.517 62.637 63.100 0.089 0.000 0.793 44 P CB 0.752 32.484 31.700 0.053 0.000 0.977 45 N N 1.071 119.809 118.700 0.064 0.000 3.254 45 N HA 0.082 4.822 4.740 -0.000 0.000 0.308 45 N C -0.128 175.407 175.510 0.042 0.000 1.281 45 N CA -0.550 52.532 53.050 0.054 0.000 1.212 45 N CB -0.358 38.159 38.487 0.051 0.000 1.478 45 N HN 0.196 nan 8.380 nan 0.000 0.548 46 L N 1.579 122.823 121.223 0.035 0.000 2.499 46 L HA 0.088 4.428 4.340 -0.000 0.000 0.281 46 L C 0.243 177.128 176.870 0.025 0.000 1.234 46 L CA 1.060 55.916 54.840 0.026 0.000 0.839 46 L CB 0.684 42.753 42.059 0.015 0.000 1.104 46 L HN 0.460 nan 8.230 nan 0.000 0.500 47 Q N 1.064 120.883 119.800 0.032 0.000 2.527 47 Q HA 0.309 4.649 4.340 -0.000 0.000 0.280 47 Q C -1.066 174.961 176.000 0.045 0.000 0.977 47 Q CA -1.047 54.778 55.803 0.035 0.000 0.837 47 Q CB 1.942 30.706 28.738 0.043 0.000 1.454 47 Q HN 0.273 nan 8.270 nan 0.000 0.387 48 K N 0.316 120.741 120.400 0.042 0.000 2.237 48 K HA 0.549 4.868 4.320 -0.000 0.000 0.270 48 K C -0.808 175.831 176.600 0.066 0.000 1.015 48 K CA -0.095 56.221 56.287 0.048 0.000 0.949 48 K CB 0.811 33.330 32.500 0.031 0.000 0.976 48 K HN 0.331 nan 8.250 nan 0.000 0.472 49 V N 4.636 124.597 119.914 0.078 0.000 2.555 49 V HA 0.298 4.418 4.120 -0.000 0.000 0.283 49 V C -0.780 175.355 176.094 0.068 0.000 1.020 49 V CA -0.795 61.556 62.300 0.085 0.000 0.883 49 V CB 1.378 33.253 31.823 0.086 0.000 1.030 49 V HN 0.647 nan 8.190 nan 0.000 0.448 50 R N 2.925 123.455 120.500 0.050 0.000 2.202 50 R HA 0.703 5.043 4.340 -0.000 0.000 0.334 50 R C -0.578 175.743 176.300 0.035 0.000 1.036 50 R CA -0.277 55.838 56.100 0.024 0.000 0.878 50 R CB 2.108 32.422 30.300 0.023 0.000 1.067 50 R HN 0.467 nan 8.270 nan 0.000 0.457 51 V N 3.012 122.930 119.914 0.007 0.000 3.204 51 V HA 0.384 4.503 4.120 -0.000 0.000 0.316 51 V C 0.701 176.809 176.094 0.022 0.000 1.160 51 V CA -0.613 61.695 62.300 0.013 0.000 1.044 51 V CB 2.186 33.973 31.823 -0.060 0.000 1.136 51 V HN 0.755 nan 8.190 nan 0.000 0.455 52 R N 0.645 121.172 120.500 0.045 0.000 2.056 52 R HA 0.274 4.614 4.340 -0.000 0.000 0.215 52 R C 0.439 176.751 176.300 0.020 0.000 1.205 52 R CA 1.127 57.246 56.100 0.032 0.000 1.020 52 R CB -0.324 30.003 30.300 0.046 0.000 0.911 52 R HN 0.653 nan 8.270 nan 0.000 0.451 53 V N 1.928 121.863 119.914 0.035 0.000 3.932 53 V HA -0.253 3.867 4.120 -0.000 0.000 0.535 53 V C 0.444 176.546 176.094 0.014 0.000 0.690 53 V CA 0.918 63.235 62.300 0.029 0.000 2.073 53 V CB -0.818 31.026 31.823 0.036 0.000 2.455 53 V HN 0.926 nan 8.190 nan 0.000 0.518 54 A N 4.047 126.876 122.820 0.015 0.000 5.823 54 A HA -0.072 4.248 4.320 -0.000 0.000 0.273 54 A C 1.736 179.323 177.584 0.006 0.000 2.094 54 A CA 1.715 53.757 52.037 0.008 0.000 0.713 54 A CB -1.996 17.006 19.000 0.002 0.000 1.132 54 A HN 2.684 nan 8.150 nan 0.000 0.363 55 G N -1.958 106.842 108.800 0.000 0.000 2.492 55 G HA2 0.347 4.306 3.960 -0.000 0.000 0.214 55 G HA3 0.347 4.306 3.960 -0.000 0.000 0.214 55 G C 0.580 175.477 174.900 -0.005 0.000 1.147 55 G CA 1.261 46.361 45.100 -0.001 0.000 0.809 55 G HN 0.837 nan 8.290 nan 0.000 0.533 56 Q N 0.547 120.339 119.800 -0.012 0.000 2.260 56 Q HA 0.297 4.637 4.340 -0.000 0.000 0.242 56 Q C -0.635 175.350 176.000 -0.025 0.000 0.932 56 Q CA -0.341 55.450 55.803 -0.021 0.000 0.891 56 Q CB 1.513 30.232 28.738 -0.031 0.000 1.222 56 Q HN 0.326 nan 8.270 nan 0.000 0.453 57 E N 2.945 123.127 120.200 -0.030 0.000 2.035 57 E HA 0.230 4.580 4.350 -0.000 0.000 0.271 57 E C -0.570 175.989 176.600 -0.069 0.000 0.953 57 E CA -0.420 55.960 56.400 -0.034 0.000 0.777 57 E CB 0.223 29.912 29.700 -0.018 0.000 1.104 57 E HN 0.623 nan 8.360 nan 0.000 0.408 58 I N 1.742 122.249 120.570 -0.106 0.000 2.612 58 I HA 0.465 4.635 4.170 -0.000 0.000 0.295 58 I C -0.046 175.930 176.117 -0.235 0.000 1.011 58 I CA -0.484 60.695 61.300 -0.203 0.000 1.326 58 I CB 1.818 39.640 38.000 -0.296 0.000 1.427 58 I HN 0.284 nan 8.210 nan 0.000 0.537 59 T N 4.012 118.395 114.554 -0.285 0.000 2.840 59 T HA 0.570 4.920 4.350 -0.000 0.000 0.287 59 T C -0.818 173.724 174.700 -0.264 0.000 0.991 59 T CA -0.432 61.548 62.100 -0.200 0.000 0.964 59 T CB 0.568 69.384 68.868 -0.087 0.000 0.954 59 T HN 0.474 nan 8.240 nan 0.000 0.438 60 F N 2.304 122.223 119.950 -0.051 0.000 2.380 60 F HA 0.649 5.176 4.527 -0.000 0.000 0.319 60 F C 1.218 176.999 175.800 -0.032 0.000 1.113 60 F CA -1.128 56.845 58.000 -0.045 0.000 1.056 60 F CB 1.221 40.185 39.000 -0.060 0.000 1.289 60 F HN 0.461 nan 8.300 nan 0.000 0.515 61 R N 1.875 122.508 120.500 0.222 0.000 2.487 61 R HA 0.575 4.915 4.340 -0.000 0.000 0.288 61 R C -1.970 174.381 176.300 0.086 0.000 1.394 61 R CA -0.200 55.964 56.100 0.108 0.000 1.155 61 R CB 1.275 31.613 30.300 0.063 0.000 1.156 61 R HN 0.606 nan 8.270 nan 0.000 0.553 62 V N 2.103 122.057 119.914 0.066 0.000 3.113 62 V HA 0.840 4.960 4.120 -0.000 0.000 0.316 62 V C -0.683 175.430 176.094 0.032 0.000 1.125 62 V CA -0.643 61.674 62.300 0.028 0.000 1.026 62 V CB 2.088 33.913 31.823 0.003 0.000 1.080 62 V HN 0.767 nan 8.190 nan 0.000 0.444 63 A N 2.792 125.625 122.820 0.022 0.000 2.327 63 A HA 0.714 5.034 4.320 -0.000 0.000 0.283 63 A C 1.377 179.009 177.584 0.080 0.000 1.127 63 A CA 0.277 52.339 52.037 0.041 0.000 0.810 63 A CB 0.870 19.883 19.000 0.021 0.000 1.066 63 A HN 1.941 nan 8.150 nan 0.000 0.492 64 A N 1.992 124.856 122.820 0.074 0.000 1.915 64 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 64 A C 2.391 180.034 177.584 0.098 0.000 1.198 64 A CA 2.888 54.971 52.037 0.076 0.000 0.647 64 A CB -1.428 17.607 19.000 0.059 0.000 0.825 64 A HN 1.931 nan 8.150 nan 0.000 0.456 65 S N -1.403 114.376 115.700 0.131 0.000 2.484 65 S HA -0.247 4.222 4.470 -0.000 0.000 0.250 65 S C 1.075 175.775 174.600 0.166 0.000 0.995 65 S CA 1.945 60.247 58.200 0.169 0.000 0.967 65 S CB -0.572 62.779 63.200 0.253 0.000 0.752 65 S HN 0.737 nan 8.310 nan 0.000 0.517 66 H N -0.936 118.131 119.070 -0.004 0.000 3.052 66 H HA 0.497 5.053 4.556 -0.000 0.000 0.257 66 H C 1.178 176.489 175.328 -0.028 0.000 1.193 66 H CA -0.500 55.535 56.048 -0.022 0.000 1.072 66 H CB -0.061 29.678 29.762 -0.039 0.000 1.685 66 H HN 0.300 nan 8.280 nan 0.000 0.630 67 I N 1.864 122.484 120.570 0.084 0.000 2.151 67 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 67 I C -0.345 175.827 176.117 0.091 0.000 1.080 67 I CA 1.138 62.485 61.300 0.078 0.000 1.339 67 I CB -1.218 36.848 38.000 0.111 0.000 1.039 67 I HN 0.236 nan 8.210 nan 0.000 0.409 68 P HA -0.269 nan 4.420 nan 0.000 0.214 68 P C 1.484 178.810 177.300 0.043 0.000 1.169 68 P CA 1.884 65.029 63.100 0.074 0.000 0.908 68 P CB -0.117 31.583 31.700 -0.001 0.000 0.791 69 K N 0.313 120.697 120.400 -0.026 0.000 2.163 69 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 69 K C 1.996 178.527 176.600 -0.114 0.000 1.048 69 K CA 1.969 58.222 56.287 -0.056 0.000 0.928 69 K CB -1.412 31.066 32.500 -0.037 0.000 0.716 69 K HN 0.218 nan 8.250 nan 0.000 0.459 70 V N -2.642 117.163 119.914 -0.182 0.000 2.719 70 V HA -0.096 4.024 4.120 -0.000 0.000 0.252 70 V C 1.810 177.735 176.094 -0.281 0.000 1.065 70 V CA 1.161 63.234 62.300 -0.378 0.000 1.086 70 V CB -0.895 30.589 31.823 -0.566 0.000 0.700 70 V HN 0.226 nan 8.190 nan 0.000 0.467 71 Y N 0.943 121.210 120.300 -0.056 0.000 2.457 71 Y HA 0.063 4.613 4.550 -0.000 0.000 0.292 71 Y C 2.781 178.671 175.900 -0.017 0.000 1.125 71 Y CA 1.511 59.602 58.100 -0.015 0.000 1.254 71 Y CB 0.215 38.670 38.460 -0.007 0.000 1.012 71 Y HN 0.319 nan 8.280 nan 0.000 0.555 72 E N 0.300 120.552 120.200 0.085 0.000 2.230 72 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 72 E C 2.129 178.736 176.600 0.012 0.000 0.987 72 E CA 0.317 56.743 56.400 0.044 0.000 0.841 72 E CB -0.062 29.648 29.700 0.016 0.000 0.783 72 E HN 0.390 nan 8.360 nan 0.000 0.481 73 L N 1.336 122.541 121.223 -0.031 0.000 1.994 73 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 73 L C 2.427 179.299 176.870 0.003 0.000 1.071 73 L CA 1.302 56.114 54.840 -0.046 0.000 0.745 73 L CB -1.001 40.967 42.059 -0.152 0.000 0.892 73 L HN 0.038 nan 8.230 nan 0.000 0.431 74 V N 0.375 120.298 119.914 0.014 0.000 2.282 74 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 74 V C 2.537 178.663 176.094 0.053 0.000 1.057 74 V CA 1.905 64.236 62.300 0.051 0.000 1.032 74 V CB -0.548 31.314 31.823 0.064 0.000 0.645 74 V HN 0.409 nan 8.190 nan 0.000 0.447 75 E N 0.475 120.709 120.200 0.057 0.000 2.012 75 E HA -0.238 4.112 4.350 -0.000 0.000 0.211 75 E C 2.288 178.908 176.600 0.034 0.000 1.029 75 E CA 1.716 58.144 56.400 0.048 0.000 0.867 75 E CB -0.433 29.293 29.700 0.044 0.000 0.790 75 E HN 0.455 nan 8.360 nan 0.000 0.482 76 R N -0.105 120.411 120.500 0.027 0.000 2.295 76 R HA -0.243 4.097 4.340 -0.000 0.000 0.265 76 R C 2.063 178.377 176.300 0.023 0.000 1.203 76 R CA 1.072 57.185 56.100 0.021 0.000 1.023 76 R CB -0.537 29.772 30.300 0.015 0.000 0.880 76 R HN 0.202 nan 8.270 nan 0.000 0.481 77 A N 1.151 123.989 122.820 0.030 0.000 2.067 77 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 77 A C 1.654 179.255 177.584 0.028 0.000 1.156 77 A CA 0.782 52.838 52.037 0.032 0.000 0.683 77 A CB -0.091 18.935 19.000 0.044 0.000 0.808 77 A HN 0.186 nan 8.150 nan 0.000 0.455 78 K N -0.347 120.070 120.400 0.027 0.000 2.442 78 K HA -0.085 4.235 4.320 -0.000 0.000 0.198 78 K C 1.435 178.046 176.600 0.018 0.000 1.044 78 K CA 0.748 57.048 56.287 0.023 0.000 0.948 78 K CB -0.196 32.319 32.500 0.024 0.000 0.762 78 K HN 0.457 nan 8.250 nan 0.000 0.472 79 G N 0.766 109.576 108.800 0.018 0.000 3.233 79 G HA2 0.137 4.097 3.960 -0.000 0.000 0.227 79 G HA3 0.137 4.097 3.960 -0.000 0.000 0.227 79 G C 0.222 175.130 174.900 0.014 0.000 1.175 79 G CA -0.209 44.900 45.100 0.014 0.000 0.781 79 G HN 0.002 nan 8.290 nan 0.000 0.542 80 L N -0.364 120.868 121.223 0.015 0.000 2.330 80 L HA 0.524 4.864 4.340 -0.000 0.000 0.271 80 L C 0.079 176.956 176.870 0.012 0.000 1.013 80 L CA -1.176 53.672 54.840 0.014 0.000 0.816 80 L CB 1.943 44.013 42.059 0.017 0.000 1.287 80 L HN -0.079 nan 8.230 nan 0.000 0.435 81 R N 2.297 122.803 120.500 0.010 0.000 3.235 81 R HA 0.205 4.545 4.340 -0.000 0.000 0.232 81 R C 0.214 176.518 176.300 0.007 0.000 1.475 81 R CA -0.482 55.623 56.100 0.008 0.000 1.405 81 R CB 0.177 30.481 30.300 0.006 0.000 1.266 81 R HN 0.504 nan 8.270 nan 0.000 0.650 82 L N 1.914 123.141 121.223 0.008 0.000 1.925 82 L HA -0.197 4.143 4.340 -0.000 0.000 0.214 82 L C 2.125 178.996 176.870 0.002 0.000 1.091 82 L CA 1.911 56.754 54.840 0.005 0.000 0.768 82 L CB -1.397 40.666 42.059 0.006 0.000 0.887 82 L HN 0.694 nan 8.230 nan 0.000 0.433 83 E N -0.739 119.462 120.200 0.002 0.000 4.538 83 E HA -0.306 4.044 4.350 -0.000 0.000 0.191 83 E C 1.132 177.731 176.600 -0.002 0.000 1.340 83 E CA 1.318 57.719 56.400 0.001 0.000 2.244 83 E CB -2.252 27.449 29.700 0.002 0.000 1.902 83 E HN 0.431 nan 8.360 nan 0.000 0.316 84 G N 2.830 111.629 108.800 -0.002 0.000 2.248 84 G HA2 0.272 4.232 3.960 -0.000 0.000 0.260 84 G HA3 0.272 4.232 3.960 -0.000 0.000 0.260 84 G C 0.223 175.118 174.900 -0.007 0.000 1.214 84 G CA 0.279 45.377 45.100 -0.004 0.000 0.979 84 G HN 0.462 nan 8.290 nan 0.000 0.454 85 L N 3.311 124.529 121.223 -0.008 0.000 2.584 85 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 85 L C 0.286 177.147 176.870 -0.015 0.000 1.195 85 L CA 0.826 55.659 54.840 -0.012 0.000 0.920 85 L CB 0.357 42.409 42.059 -0.011 0.000 1.173 85 L HN 0.718 nan 8.230 nan 0.000 0.489 86 S N 3.184 118.872 115.700 -0.020 0.000 3.225 86 S HA 0.102 4.571 4.470 -0.000 0.000 0.128 86 S C -1.791 172.788 174.600 -0.036 0.000 0.806 86 S CA -0.423 57.762 58.200 -0.025 0.000 0.814 86 S CB -0.156 63.032 63.200 -0.020 0.000 1.476 86 S HN 0.623 nan 8.310 nan 0.000 0.608 87 P HA -0.268 nan 4.420 nan 0.000 0.217 87 P C 1.486 178.736 177.300 -0.084 0.000 1.151 87 P CA 1.486 64.544 63.100 -0.070 0.000 0.849 87 P CB 0.141 31.795 31.700 -0.077 0.000 0.787 88 K N 0.706 121.065 120.400 -0.067 0.000 1.991 88 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 88 K C 2.144 178.714 176.600 -0.051 0.000 1.049 88 K CA 1.728 57.977 56.287 -0.063 0.000 0.932 88 K CB -0.361 32.112 32.500 -0.044 0.000 0.717 88 K HN 0.070 nan 8.250 nan 0.000 0.441 89 E N 0.699 120.878 120.200 -0.036 0.000 2.031 89 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 89 E C 2.214 178.801 176.600 -0.021 0.000 0.994 89 E CA 1.615 58.001 56.400 -0.023 0.000 0.800 89 E CB -0.246 29.444 29.700 -0.016 0.000 0.752 89 E HN 0.380 nan 8.360 nan 0.000 0.447 90 I N 1.309 121.862 120.570 -0.028 0.000 2.113 90 I HA -0.394 3.776 4.170 -0.000 0.000 0.242 90 I C 2.694 178.802 176.117 -0.015 0.000 1.057 90 I CA 1.570 62.858 61.300 -0.021 0.000 1.314 90 I CB -0.437 37.543 38.000 -0.034 0.000 1.022 90 I HN 0.094 nan 8.210 nan 0.000 0.408 91 K N 1.238 121.604 120.400 -0.056 0.000 2.032 91 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 91 K C 2.162 178.775 176.600 0.022 0.000 1.048 91 K CA 1.566 57.819 56.287 -0.056 0.000 0.927 91 K CB -0.008 32.383 32.500 -0.181 0.000 0.712 91 K HN 0.212 nan 8.250 nan 0.000 0.441 92 K N 0.366 120.767 120.400 0.001 0.000 2.113 92 K HA -0.162 4.157 4.320 -0.000 0.000 0.208 92 K C 1.810 178.427 176.600 0.028 0.000 1.047 92 K CA 1.074 57.371 56.287 0.017 0.000 0.928 92 K CB -0.039 32.463 32.500 0.004 0.000 0.716 92 K HN 0.210 nan 8.250 nan 0.000 0.446 93 E N 0.653 120.867 120.200 0.023 0.000 2.418 93 E HA 0.010 4.360 4.350 -0.000 0.000 0.197 93 E C 0.368 176.995 176.600 0.045 0.000 1.026 93 E CA 0.311 56.727 56.400 0.028 0.000 0.862 93 E CB 0.022 29.733 29.700 0.018 0.000 0.799 93 E HN 0.276 nan 8.360 nan 0.000 0.518 94 L N 1.572 122.839 121.223 0.074 0.000 2.283 94 L HA 0.039 4.379 4.340 -0.000 0.000 0.287 94 L C 1.148 178.064 176.870 0.076 0.000 1.073 94 L CA -0.251 54.647 54.840 0.097 0.000 0.822 94 L CB 0.959 43.133 42.059 0.191 0.000 1.186 94 L HN 0.005 nan 8.230 nan 0.000 0.436 95 L N 2.640 123.890 121.223 0.045 0.000 4.373 95 L HA -0.408 3.932 4.340 -0.000 0.000 0.371 95 L C 0.218 177.104 176.870 0.027 0.000 1.222 95 L CA 2.748 57.605 54.840 0.027 0.000 2.643 95 L CB -1.029 41.039 42.059 0.015 0.000 1.094 95 L HN 0.887 nan 8.230 nan 0.000 0.692 96 K N 0.000 120.421 120.400 0.034 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543