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 2xqe_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELL 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 0.000 176.561 176.600 -0.065 0.000 0.988 3 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 3 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 4 V N 2.340 122.226 119.914 -0.046 0.000 2.513 4 V HA 0.445 4.565 4.120 -0.000 0.000 0.299 4 V C -0.558 175.512 176.094 -0.040 0.000 1.035 4 V CA -0.728 61.542 62.300 -0.050 0.000 0.889 4 V CB 1.263 33.057 31.823 -0.049 0.000 0.988 4 V HN 0.726 nan 8.190 nan 0.000 0.440 5 C N 5.582 124.845 119.300 -0.061 0.000 2.629 5 C HA 0.279 4.739 4.460 -0.000 0.000 0.410 5 C C 1.586 176.531 174.990 -0.075 0.000 1.339 5 C CA 0.167 59.141 59.018 -0.075 0.000 1.810 5 C CB -0.599 27.057 27.740 -0.141 0.000 2.549 5 C HN 1.074 nan 8.230 nan 0.000 0.589 6 E N 3.036 123.217 120.200 -0.032 0.000 2.268 6 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 6 E C 1.496 178.068 176.600 -0.046 0.000 0.995 6 E CA 1.180 57.579 56.400 -0.002 0.000 0.836 6 E CB 0.184 29.944 29.700 0.099 0.000 0.763 6 E HN 0.822 nan 8.360 nan 0.000 0.491 7 I N 0.024 120.522 120.570 -0.120 0.000 2.927 7 I HA -0.122 4.048 4.170 -0.000 0.000 0.268 7 I C 2.210 178.205 176.117 -0.202 0.000 1.153 7 I CA 0.654 61.863 61.300 -0.151 0.000 1.459 7 I CB 0.249 38.148 38.000 -0.169 0.000 1.149 7 I HN 0.080 nan 8.210 nan 0.000 0.443 8 S N -0.293 115.182 115.700 -0.374 0.000 2.483 8 S HA 0.196 4.666 4.470 -0.000 0.000 0.221 8 S C 1.696 176.163 174.600 -0.221 0.000 1.030 8 S CA 0.532 58.465 58.200 -0.446 0.000 0.925 8 S CB 0.708 63.285 63.200 -1.038 0.000 0.795 8 S HN 0.495 nan 8.310 nan 0.000 0.511 9 G N 1.561 110.258 108.800 -0.171 0.000 2.148 9 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 9 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 9 G C -0.107 174.736 174.900 -0.095 0.000 0.981 9 G CA 0.152 45.190 45.100 -0.103 0.000 0.670 9 G HN 0.559 nan 8.290 nan 0.000 0.528 10 K N 1.148 121.476 120.400 -0.120 0.000 2.382 10 K HA 0.285 4.605 4.320 -0.000 0.000 0.286 10 K C 1.165 177.724 176.600 -0.069 0.000 1.062 10 K CA 0.220 56.458 56.287 -0.082 0.000 1.000 10 K CB 0.324 32.779 32.500 -0.076 0.000 0.954 10 K HN 0.410 nan 8.250 nan 0.000 0.470 11 R N 2.861 123.321 120.500 -0.067 0.000 2.810 11 R HA 0.426 4.766 4.340 -0.000 0.000 0.245 11 R C -2.284 173.954 176.300 -0.104 0.000 1.168 11 R CA -1.916 54.132 56.100 -0.087 0.000 1.096 11 R CB 0.380 30.631 30.300 -0.082 0.000 1.259 11 R HN 0.435 nan 8.270 nan 0.000 0.518 12 P HA 0.219 nan 4.420 nan 0.000 0.284 12 P C -0.755 176.468 177.300 -0.128 0.000 1.253 12 P CA -0.149 62.820 63.100 -0.219 0.000 0.800 12 P CB 0.937 32.314 31.700 -0.539 0.000 0.961 13 I N 0.119 120.651 120.570 -0.063 0.000 2.846 13 I HA 0.374 4.544 4.170 -0.000 0.000 0.307 13 I C -0.863 175.254 176.117 -0.000 0.000 1.053 13 I CA -1.429 59.853 61.300 -0.030 0.000 1.050 13 I CB 2.003 39.995 38.000 -0.013 0.000 1.239 13 I HN -0.054 nan 8.210 nan 0.000 0.439 14 V N 5.080 124.994 119.914 0.001 0.000 2.338 14 V HA 0.500 4.620 4.120 -0.000 0.000 0.255 14 V C 1.019 177.124 176.094 0.020 0.000 1.082 14 V CA 0.007 62.316 62.300 0.016 0.000 0.951 14 V CB -0.186 31.642 31.823 0.009 0.000 1.102 14 V HN 0.949 nan 8.190 nan 0.000 0.489 15 A N 5.364 128.202 122.820 0.030 0.000 2.378 15 A HA 0.797 5.117 4.320 -0.000 0.000 0.293 15 A C 0.039 177.637 177.584 0.024 0.000 1.250 15 A CA -0.606 51.446 52.037 0.025 0.000 0.915 15 A CB 0.700 19.718 19.000 0.030 0.000 1.402 15 A HN 0.638 nan 8.150 nan 0.000 0.502 16 N N -1.558 117.153 118.700 0.019 0.000 2.545 16 N HA 0.629 5.369 4.740 -0.000 0.000 0.289 16 N C -1.412 174.107 175.510 0.015 0.000 1.279 16 N CA -0.419 52.641 53.050 0.017 0.000 0.824 16 N CB 1.933 40.427 38.487 0.012 0.000 1.395 16 N HN 0.398 nan 8.380 nan 0.000 0.526 17 S N 0.481 116.188 115.700 0.012 0.000 2.669 17 S HA 0.552 5.022 4.470 -0.000 0.000 0.315 17 S C -0.466 174.139 174.600 0.008 0.000 1.106 17 S CA -0.469 57.737 58.200 0.010 0.000 1.107 17 S CB -0.010 63.196 63.200 0.009 0.000 0.990 17 S HN 0.296 nan 8.310 nan 0.000 0.471 18 I N 3.485 124.059 120.570 0.007 0.000 2.321 18 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 18 I C -0.162 175.958 176.117 0.004 0.000 0.998 18 I CA -0.536 60.768 61.300 0.005 0.000 1.227 18 I CB 1.120 39.123 38.000 0.005 0.000 1.368 18 I HN 0.288 nan 8.210 nan 0.000 0.466 19 Q N 7.737 127.539 119.800 0.004 0.000 2.372 19 Q HA 0.455 4.795 4.340 -0.000 0.000 0.259 19 Q C -0.756 175.246 176.000 0.002 0.000 0.993 19 Q CA -0.423 55.381 55.803 0.003 0.000 0.854 19 Q CB 1.952 30.692 28.738 0.002 0.000 1.231 19 Q HN 0.676 nan 8.270 nan 0.000 0.462 20 R N 1.263 121.765 120.500 0.002 0.000 2.744 20 R HA 0.752 5.092 4.340 -0.000 0.000 0.279 20 R C -0.406 175.895 176.300 0.002 0.000 0.977 20 R CA -0.968 55.133 56.100 0.002 0.000 0.906 20 R CB 2.152 32.453 30.300 0.002 0.000 1.197 20 R HN 0.435 nan 8.270 nan 0.000 0.463 21 R N 0.779 121.280 120.500 0.001 0.000 2.854 21 R HA 0.874 5.214 4.340 -0.000 0.000 0.271 21 R C -0.518 175.783 176.300 0.001 0.000 0.994 21 R CA -0.713 55.387 56.100 0.001 0.000 0.945 21 R CB 2.104 32.404 30.300 0.001 0.000 1.194 21 R HN 0.935 nan 8.270 nan 0.000 0.476 22 G N 0.938 109.739 108.800 0.001 0.000 2.354 22 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.582 22 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.582 22 G C -1.607 173.294 174.900 0.001 0.000 1.316 22 G CA -1.010 44.090 45.100 0.001 0.000 0.995 22 G HN 0.476 nan 8.290 nan 0.000 0.573 23 K N 0.325 120.726 120.400 0.001 0.000 2.156 23 K HA 0.668 4.988 4.320 -0.000 0.000 0.271 23 K C 0.838 177.439 176.600 0.001 0.000 0.995 23 K CA 0.123 56.411 56.287 0.001 0.000 0.890 23 K CB 1.551 34.052 32.500 0.001 0.000 1.073 23 K HN 1.107 nan 8.250 nan 0.000 0.454 24 A N 2.743 125.564 122.820 0.001 0.000 2.555 24 A HA -0.062 4.258 4.320 -0.000 0.000 0.233 24 A C 1.119 178.704 177.584 0.001 0.000 1.060 24 A CA 0.446 52.484 52.037 0.001 0.000 0.759 24 A CB 0.244 19.245 19.000 0.001 0.000 0.995 24 A HN 0.958 nan 8.150 nan 0.000 0.506 25 K N 0.522 120.923 120.400 0.001 0.000 2.097 25 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 25 K C 1.956 178.557 176.600 0.001 0.000 1.050 25 K CA 1.695 57.983 56.287 0.001 0.000 0.938 25 K CB -0.082 32.419 32.500 0.001 0.000 0.718 25 K HN 0.818 nan 8.250 nan 0.000 0.442 26 R N 0.193 120.694 120.500 0.001 0.000 2.280 26 R HA -0.008 4.332 4.340 -0.000 0.000 0.207 26 R C 1.379 177.679 176.300 0.001 0.000 1.043 26 R CA 0.950 57.051 56.100 0.001 0.000 1.006 26 R CB -0.193 30.108 30.300 0.001 0.000 0.885 26 R HN 0.204 nan 8.270 nan 0.000 0.467 27 E N 0.193 120.393 120.200 0.001 0.000 3.277 27 E HA 0.245 4.595 4.350 -0.000 0.000 0.426 27 E C 1.705 178.306 176.600 0.001 0.000 0.326 27 E CA 0.545 56.946 56.400 0.001 0.000 2.454 27 E CB -0.659 29.042 29.700 0.001 0.000 2.219 27 E HN 0.035 nan 8.360 nan 0.000 0.459 28 G N -1.096 107.705 108.800 0.001 0.000 2.464 28 G HA2 0.318 4.278 3.960 -0.000 0.000 0.214 28 G HA3 0.318 4.278 3.960 -0.000 0.000 0.214 28 G C 0.605 175.506 174.900 0.001 0.000 1.218 28 G CA 0.746 45.846 45.100 0.001 0.000 0.794 28 G HN 0.724 nan 8.290 nan 0.000 0.542 29 G N -2.818 105.983 108.800 0.001 0.000 2.323 29 G HA2 0.458 4.418 3.960 -0.000 0.000 0.291 29 G HA3 0.458 4.418 3.960 -0.000 0.000 0.291 29 G C 0.778 175.678 174.900 0.001 0.000 1.278 29 G CA 1.173 46.273 45.100 0.001 0.000 0.860 29 G HN 1.617 nan 8.290 nan 0.000 0.504 30 V N -3.245 116.669 119.914 0.001 0.000 0.474 30 V HA 0.104 4.224 4.120 -0.000 0.000 0.092 30 V C 1.868 177.962 176.094 0.001 0.000 2.443 30 V CA 2.771 65.071 62.300 0.001 0.000 3.665 30 V CB -1.781 30.043 31.823 0.001 0.000 0.947 30 V HN 3.204 nan 8.190 nan 0.000 0.992 31 G N -0.715 108.086 108.800 0.001 0.000 2.334 31 G HA2 0.362 4.322 3.960 -0.000 0.000 0.566 31 G HA3 0.362 4.322 3.960 -0.000 0.000 0.566 31 G C -0.979 173.922 174.900 0.001 0.000 1.413 31 G CA -0.006 45.095 45.100 0.001 0.000 0.993 31 G HN 1.345 nan 8.290 nan 0.000 0.642 32 K N 0.961 121.362 120.400 0.001 0.000 2.419 32 K HA 0.412 4.732 4.320 -0.000 0.000 0.244 32 K C 0.229 176.830 176.600 0.002 0.000 1.045 32 K CA -0.883 55.404 56.287 0.001 0.000 1.004 32 K CB 0.217 32.718 32.500 0.002 0.000 1.376 32 K HN 0.337 nan 8.250 nan 0.000 0.460 33 K N 1.742 122.143 120.400 0.001 0.000 2.295 33 K HA 0.110 4.430 4.320 -0.000 0.000 0.270 33 K C -0.242 176.359 176.600 0.002 0.000 1.011 33 K CA -0.264 56.024 56.287 0.002 0.000 0.953 33 K CB 0.774 33.275 32.500 0.001 0.000 0.956 33 K HN 0.341 nan 8.250 nan 0.000 0.477 34 T N 1.664 116.219 114.554 0.002 0.000 2.727 34 T HA 0.067 4.417 4.350 -0.000 0.000 0.298 34 T C 1.086 175.787 174.700 0.002 0.000 0.942 34 T CA -0.177 61.924 62.100 0.002 0.000 0.997 34 T CB 0.621 69.491 68.868 0.003 0.000 0.917 34 T HN 0.497 nan 8.240 nan 0.000 0.487 35 T N 2.910 117.465 114.554 0.002 0.000 3.148 35 T HA 0.377 4.727 4.350 -0.000 0.000 0.253 35 T C 0.710 175.411 174.700 0.002 0.000 1.134 35 T CA 0.513 62.614 62.100 0.002 0.000 1.051 35 T CB -0.365 68.504 68.868 0.002 0.000 0.959 35 T HN 0.912 nan 8.240 nan 0.000 0.525 36 G N 1.318 110.120 108.800 0.003 0.000 2.146 36 G HA2 0.378 4.338 3.960 -0.000 0.000 0.261 36 G HA3 0.378 4.338 3.960 -0.000 0.000 0.261 36 G C -1.337 173.565 174.900 0.004 0.000 1.745 36 G CA -0.844 44.258 45.100 0.003 0.000 0.905 36 G HN 0.380 nan 8.290 nan 0.000 0.746 37 I N -0.115 120.458 120.570 0.005 0.000 2.377 37 I HA 0.887 5.057 4.170 -0.000 0.000 0.293 37 I C 0.096 176.217 176.117 0.006 0.000 0.987 37 I CA -1.303 60.000 61.300 0.006 0.000 1.185 37 I CB 1.921 39.924 38.000 0.006 0.000 1.341 37 I HN 0.455 nan 8.210 nan 0.000 0.455 38 S N 3.577 119.282 115.700 0.008 0.000 2.566 38 S HA 0.697 5.167 4.470 -0.000 0.000 0.298 38 S C -0.540 174.067 174.600 0.012 0.000 1.083 38 S CA -1.038 57.167 58.200 0.009 0.000 0.978 38 S CB 1.591 64.796 63.200 0.009 0.000 1.073 38 S HN 0.611 nan 8.310 nan 0.000 0.491 39 K N 1.637 122.046 120.400 0.014 0.000 2.248 39 K HA 0.414 4.734 4.320 -0.000 0.000 0.281 39 K C 0.084 176.699 176.600 0.026 0.000 1.054 39 K CA -0.424 55.874 56.287 0.018 0.000 0.903 39 K CB 0.417 32.926 32.500 0.016 0.000 1.077 39 K HN 0.808 nan 8.250 nan 0.000 0.474 40 R N 1.944 122.464 120.500 0.033 0.000 3.076 40 R HA 0.637 4.977 4.340 -0.000 0.000 0.239 40 R C -0.654 175.689 176.300 0.072 0.000 1.392 40 R CA -1.195 54.934 56.100 0.049 0.000 1.044 40 R CB 1.169 31.493 30.300 0.040 0.000 1.389 40 R HN 0.330 nan 8.270 nan 0.000 0.498 41 R N -0.189 120.386 120.500 0.125 0.000 2.837 41 R HA 0.337 4.677 4.340 -0.000 0.000 0.271 41 R C -1.095 175.358 176.300 0.255 0.000 0.993 41 R CA -1.036 55.165 56.100 0.170 0.000 0.931 41 R CB 2.591 33.014 30.300 0.204 0.000 1.206 41 R HN 0.567 nan 8.270 nan 0.000 0.474 42 Q N 1.409 121.345 119.800 0.227 0.000 2.340 42 Q HA 0.388 4.728 4.340 -0.000 0.000 0.268 42 Q C -1.320 174.877 176.000 0.327 0.000 1.031 42 Q CA -0.546 55.418 55.803 0.268 0.000 0.804 42 Q CB 2.544 31.356 28.738 0.122 0.000 1.286 42 Q HN 0.515 nan 8.270 nan 0.000 0.448 43 Y N 1.744 122.046 120.300 0.002 0.000 2.420 43 Y HA 0.447 4.997 4.550 -0.000 0.000 0.334 43 Y C -1.672 174.230 175.900 0.003 0.000 1.094 43 Y CA -2.432 55.669 58.100 0.001 0.000 1.126 43 Y CB 1.044 39.505 38.460 0.002 0.000 1.217 43 Y HN 0.467 nan 8.280 nan 0.000 0.462 44 P HA -0.018 nan 4.420 nan 0.000 0.274 44 P C -0.895 176.465 177.300 0.099 0.000 1.237 44 P CA -0.492 62.656 63.100 0.080 0.000 0.793 44 P CB 0.738 32.456 31.700 0.029 0.000 0.977 45 N N 1.639 120.384 118.700 0.074 0.000 3.193 45 N HA 0.031 4.771 4.740 -0.000 0.000 0.312 45 N C -0.099 175.446 175.510 0.057 0.000 1.261 45 N CA -0.428 52.660 53.050 0.063 0.000 1.208 45 N CB -0.221 38.296 38.487 0.050 0.000 1.471 45 N HN 0.244 nan 8.380 nan 0.000 0.548 46 L N 2.170 123.431 121.223 0.064 0.000 2.559 46 L HA 0.016 4.356 4.340 -0.000 0.000 0.274 46 L C 0.317 177.214 176.870 0.046 0.000 1.205 46 L CA 1.258 56.129 54.840 0.051 0.000 0.907 46 L CB 0.649 42.742 42.059 0.057 0.000 1.153 46 L HN 0.563 nan 8.230 nan 0.000 0.490 47 Q N 2.617 122.441 119.800 0.040 0.000 2.451 47 Q HA 0.439 4.779 4.340 -0.000 0.000 0.281 47 Q C -0.799 175.226 176.000 0.042 0.000 1.099 47 Q CA -0.984 54.842 55.803 0.039 0.000 0.806 47 Q CB 2.674 31.434 28.738 0.037 0.000 1.419 47 Q HN 0.262 nan 8.270 nan 0.000 0.427 48 K N 0.424 120.850 120.400 0.044 0.000 2.182 48 K HA 0.649 4.969 4.320 -0.000 0.000 0.262 48 K C -1.360 175.276 176.600 0.060 0.000 0.957 48 K CA -0.668 55.650 56.287 0.051 0.000 0.842 48 K CB 1.454 33.978 32.500 0.040 0.000 1.099 48 K HN 0.398 nan 8.250 nan 0.000 0.438 49 V N 4.311 124.274 119.914 0.081 0.000 2.841 49 V HA 0.650 4.770 4.120 -0.000 0.000 0.310 49 V C -1.507 174.661 176.094 0.124 0.000 1.090 49 V CA -0.720 61.635 62.300 0.091 0.000 0.930 49 V CB 1.806 33.646 31.823 0.028 0.000 1.014 49 V HN 0.846 nan 8.190 nan 0.000 0.425 50 R N 4.066 124.639 120.500 0.122 0.000 2.664 50 R HA 0.905 5.245 4.340 -0.000 0.000 0.286 50 R C -1.112 175.286 176.300 0.164 0.000 0.967 50 R CA -0.638 55.526 56.100 0.106 0.000 0.933 50 R CB 2.169 32.511 30.300 0.069 0.000 1.146 50 R HN 0.864 nan 8.270 nan 0.000 0.468 51 V N -1.183 118.812 119.914 0.135 0.000 3.087 51 V HA 0.434 4.554 4.120 -0.000 0.000 0.306 51 V C 0.704 176.855 176.094 0.095 0.000 1.187 51 V CA -1.254 61.146 62.300 0.166 0.000 0.999 51 V CB 2.267 34.244 31.823 0.256 0.000 1.049 51 V HN 0.661 nan 8.190 nan 0.000 0.431 52 R N 1.048 121.603 120.500 0.091 0.000 2.107 52 R HA 0.131 4.471 4.340 -0.000 0.000 0.223 52 R C 0.310 176.639 176.300 0.048 0.000 1.138 52 R CA 1.461 57.594 56.100 0.056 0.000 0.900 52 R CB -0.550 29.781 30.300 0.052 0.000 0.814 52 R HN 1.209 nan 8.270 nan 0.000 0.437 53 V N 1.756 121.706 119.914 0.060 0.000 4.697 53 V HA -0.265 3.855 4.120 -0.000 0.000 0.409 53 V C 0.993 177.105 176.094 0.031 0.000 0.683 53 V CA 1.027 63.359 62.300 0.054 0.000 1.630 53 V CB -1.807 30.055 31.823 0.066 0.000 1.964 53 V HN 0.826 nan 8.190 nan 0.000 0.478 54 A N 1.356 124.193 122.820 0.028 0.000 3.261 54 A HA 0.032 4.352 4.320 -0.000 0.000 0.240 54 A C 2.600 180.192 177.584 0.013 0.000 0.644 54 A CA 2.282 54.330 52.037 0.018 0.000 1.228 54 A CB -1.533 17.475 19.000 0.013 0.000 1.281 54 A HN 2.961 nan 8.150 nan 0.000 0.685 55 G N -3.051 105.756 108.800 0.012 0.000 2.672 55 G HA2 0.190 4.150 3.960 -0.000 0.000 0.197 55 G HA3 0.190 4.150 3.960 -0.000 0.000 0.197 55 G C -0.272 174.630 174.900 0.003 0.000 0.995 55 G CA 0.563 45.668 45.100 0.009 0.000 0.754 55 G HN 1.385 nan 8.290 nan 0.000 0.505 56 Q N 1.535 121.334 119.800 -0.002 0.000 2.368 56 Q HA 0.418 4.758 4.340 -0.000 0.000 0.256 56 Q C -0.225 175.763 176.000 -0.019 0.000 0.980 56 Q CA -0.669 55.126 55.803 -0.012 0.000 0.887 56 Q CB 1.746 30.472 28.738 -0.020 0.000 1.221 56 Q HN 0.598 nan 8.270 nan 0.000 0.458 57 E N 3.549 123.740 120.200 -0.015 0.000 2.752 57 E HA -0.016 4.334 4.350 -0.000 0.000 0.241 57 E C -0.864 175.705 176.600 -0.053 0.000 1.016 57 E CA 0.164 56.553 56.400 -0.018 0.000 0.952 57 E CB 0.191 29.885 29.700 -0.010 0.000 0.921 57 E HN 0.604 nan 8.360 nan 0.000 0.515 58 I N 4.946 125.467 120.570 -0.082 0.000 2.411 58 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 58 I C -0.223 175.727 176.117 -0.278 0.000 1.012 58 I CA -0.495 60.693 61.300 -0.188 0.000 1.119 58 I CB 1.271 39.130 38.000 -0.235 0.000 1.261 58 I HN 0.478 nan 8.210 nan 0.000 0.448 59 T N 3.642 118.049 114.554 -0.246 0.000 2.889 59 T HA 0.502 4.852 4.350 -0.000 0.000 0.291 59 T C -0.632 173.887 174.700 -0.301 0.000 0.995 59 T CA -0.207 61.781 62.100 -0.186 0.000 1.092 59 T CB 0.826 69.650 68.868 -0.073 0.000 0.954 59 T HN 0.326 nan 8.240 nan 0.000 0.506 60 F N 1.271 121.205 119.950 -0.026 0.000 2.495 60 F HA 0.498 5.025 4.527 0.000 0.000 0.327 60 F C 1.018 176.798 175.800 -0.033 0.000 1.103 60 F CA -1.233 56.745 58.000 -0.036 0.000 0.949 60 F CB 1.977 40.942 39.000 -0.059 0.000 1.142 60 F HN 0.339 nan 8.300 nan 0.000 0.457 61 R N 2.852 123.460 120.500 0.179 0.000 3.171 61 R HA 0.297 4.637 4.340 -0.000 0.000 0.241 61 R C -0.636 175.706 176.300 0.071 0.000 1.421 61 R CA -0.274 55.880 56.100 0.090 0.000 1.444 61 R CB 0.735 31.068 30.300 0.055 0.000 1.247 61 R HN 0.470 nan 8.270 nan 0.000 0.636 62 V N 1.143 121.092 119.914 0.058 0.000 2.863 62 V HA 0.557 4.677 4.120 -0.000 0.000 0.307 62 V C 0.138 176.237 176.094 0.007 0.000 1.061 62 V CA -0.654 61.647 62.300 0.002 0.000 1.024 62 V CB 1.779 33.575 31.823 -0.044 0.000 1.049 62 V HN 0.702 nan 8.190 nan 0.000 0.471 63 A N 4.067 126.885 122.820 -0.004 0.000 2.371 63 A HA 0.635 4.955 4.320 -0.000 0.000 0.257 63 A C 1.444 179.076 177.584 0.079 0.000 1.089 63 A CA 0.305 52.362 52.037 0.034 0.000 0.794 63 A CB 0.624 19.633 19.000 0.014 0.000 1.029 63 A HN 1.734 nan 8.150 nan 0.000 0.488 64 A N 1.706 124.567 122.820 0.068 0.000 1.940 64 A HA -0.137 4.183 4.320 -0.000 0.000 0.221 64 A C 1.787 179.406 177.584 0.058 0.000 1.190 64 A CA 2.386 54.456 52.037 0.056 0.000 0.647 64 A CB -0.923 18.105 19.000 0.048 0.000 0.821 64 A HN 1.795 nan 8.150 nan 0.000 0.457 65 S N -2.269 113.489 115.700 0.096 0.000 2.945 65 S HA 0.494 4.964 4.470 -0.000 0.000 0.227 65 S C 0.096 174.640 174.600 -0.093 0.000 1.353 65 S CA -0.053 58.159 58.200 0.020 0.000 1.236 65 S CB -0.431 62.768 63.200 -0.002 0.000 1.069 65 S HN 0.586 nan 8.310 nan 0.000 0.509 66 H N -1.084 117.955 119.070 -0.052 0.000 3.749 66 H HA 0.358 4.914 4.556 -0.000 0.000 0.266 66 H C 1.157 176.406 175.328 -0.133 0.000 1.123 66 H CA -0.288 55.710 56.048 -0.083 0.000 1.189 66 H CB -0.212 29.497 29.762 -0.088 0.000 1.731 66 H HN 0.307 nan 8.280 nan 0.000 0.863 67 I N 2.297 122.853 120.570 -0.024 0.000 2.113 67 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 67 I C -0.430 175.551 176.117 -0.226 0.000 1.057 67 I CA 1.801 63.028 61.300 -0.123 0.000 1.314 67 I CB -0.868 37.108 38.000 -0.040 0.000 1.022 67 I HN 0.253 nan 8.210 nan 0.000 0.408 68 P HA -0.208 nan 4.420 nan 0.000 0.217 68 P C 1.373 178.657 177.300 -0.027 0.000 1.150 68 P CA 1.602 64.728 63.100 0.043 0.000 0.832 68 P CB -0.079 31.654 31.700 0.054 0.000 0.787 69 K N -0.014 120.333 120.400 -0.089 0.000 2.515 69 K HA -0.007 4.313 4.320 -0.000 0.000 0.196 69 K C 1.731 178.222 176.600 -0.181 0.000 1.038 69 K CA 0.453 56.687 56.287 -0.090 0.000 0.967 69 K CB -0.608 31.861 32.500 -0.050 0.000 0.780 69 K HN -0.061 nan 8.250 nan 0.000 0.483 70 V N -0.217 119.502 119.914 -0.325 0.000 2.379 70 V HA -0.160 3.960 4.120 -0.000 0.000 0.243 70 V C 1.390 177.310 176.094 -0.290 0.000 1.035 70 V CA 1.280 63.274 62.300 -0.510 0.000 1.035 70 V CB -0.506 30.901 31.823 -0.693 0.000 0.673 70 V HN 0.297 nan 8.190 nan 0.000 0.457 71 Y N 0.625 120.887 120.300 -0.064 0.000 2.403 71 Y HA -0.224 4.326 4.550 -0.000 0.000 0.291 71 Y C 2.589 178.477 175.900 -0.019 0.000 1.143 71 Y CA 1.492 59.583 58.100 -0.015 0.000 1.257 71 Y CB -0.067 38.390 38.460 -0.005 0.000 0.984 71 Y HN 0.337 nan 8.280 nan 0.000 0.550 72 E N 0.764 121.016 120.200 0.087 0.000 2.072 72 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 72 E C 1.930 178.542 176.600 0.020 0.000 0.985 72 E CA 0.904 57.330 56.400 0.042 0.000 0.801 72 E CB -0.167 29.537 29.700 0.006 0.000 0.750 72 E HN 0.451 nan 8.360 nan 0.000 0.452 73 L N 0.189 121.399 121.223 -0.022 0.000 2.017 73 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 73 L C 2.481 179.381 176.870 0.050 0.000 1.073 73 L CA 0.915 55.750 54.840 -0.009 0.000 0.745 73 L CB -0.286 41.730 42.059 -0.071 0.000 0.894 73 L HN 0.090 nan 8.230 nan 0.000 0.432 74 V N -0.616 119.348 119.914 0.084 0.000 2.568 74 V HA -0.285 3.835 4.120 -0.000 0.000 0.253 74 V C 2.433 178.581 176.094 0.089 0.000 1.072 74 V CA 1.807 64.180 62.300 0.122 0.000 1.084 74 V CB -0.555 31.373 31.823 0.175 0.000 0.676 74 V HN 0.424 nan 8.190 nan 0.000 0.469 75 E N 0.926 121.172 120.200 0.077 0.000 2.046 75 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 75 E C 2.203 178.828 176.600 0.041 0.000 0.982 75 E CA 1.050 57.484 56.400 0.056 0.000 0.800 75 E CB -0.144 29.587 29.700 0.051 0.000 0.756 75 E HN 0.553 nan 8.360 nan 0.000 0.449 76 R N -0.223 120.300 120.500 0.037 0.000 2.325 76 R HA 0.258 4.598 4.340 -0.000 0.000 0.214 76 R C 1.434 177.754 176.300 0.034 0.000 0.961 76 R CA 0.501 56.618 56.100 0.029 0.000 1.086 76 R CB 0.329 30.642 30.300 0.022 0.000 1.037 76 R HN 0.085 nan 8.270 nan 0.000 0.493 77 A N 2.346 125.193 122.820 0.044 0.000 1.924 77 A HA -0.101 4.219 4.320 -0.000 0.000 0.211 77 A C 2.013 179.620 177.584 0.038 0.000 1.198 77 A CA 0.448 52.514 52.037 0.047 0.000 0.657 77 A CB -0.019 19.021 19.000 0.066 0.000 0.852 77 A HN 0.282 nan 8.150 nan 0.000 0.454 78 K N -0.093 120.329 120.400 0.037 0.000 2.059 78 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 78 K C 1.198 177.812 176.600 0.023 0.000 1.050 78 K CA 1.503 57.808 56.287 0.029 0.000 0.927 78 K CB -1.061 31.455 32.500 0.027 0.000 0.714 78 K HN 0.269 nan 8.250 nan 0.000 0.447 79 G N 2.475 111.288 108.800 0.022 0.000 3.008 79 G HA2 0.346 4.306 3.960 -0.000 0.000 0.272 79 G HA3 0.346 4.306 3.960 -0.000 0.000 0.272 79 G C -0.821 174.089 174.900 0.018 0.000 0.764 79 G CA -0.345 44.765 45.100 0.017 0.000 2.029 79 G HN 0.270 nan 8.290 nan 0.000 0.587 80 L N -0.255 120.979 121.223 0.018 0.000 2.789 80 L HA 0.366 4.706 4.340 -0.000 0.000 0.258 80 L C -0.571 176.309 176.870 0.016 0.000 0.966 80 L CA -1.206 53.645 54.840 0.018 0.000 0.916 80 L CB 1.839 43.912 42.059 0.023 0.000 1.475 80 L HN 0.107 nan 8.230 nan 0.000 0.418 81 K N 3.099 123.507 120.400 0.014 0.000 2.360 81 K HA 0.257 4.577 4.320 -0.000 0.000 0.225 81 K C -1.220 175.388 176.600 0.013 0.000 1.246 81 K CA 0.246 56.540 56.287 0.012 0.000 1.198 81 K CB -0.732 31.774 32.500 0.010 0.000 1.348 81 K HN 0.244 nan 8.250 nan 0.000 0.232 82 L N 2.817 124.048 121.223 0.014 0.000 2.329 82 L HA 0.383 4.723 4.340 -0.000 0.000 0.279 82 L C 0.017 176.894 176.870 0.012 0.000 1.014 82 L CA -0.164 54.685 54.840 0.014 0.000 0.814 82 L CB 1.490 43.560 42.059 0.020 0.000 1.257 82 L HN 0.578 nan 8.230 nan 0.000 0.424 83 E N -0.177 120.029 120.200 0.009 0.000 1.769 83 E HA 0.040 4.390 4.350 -0.000 0.000 0.172 83 E C 0.342 176.945 176.600 0.004 0.000 0.799 83 E CA 0.028 56.432 56.400 0.007 0.000 1.207 83 E CB -1.079 28.625 29.700 0.006 0.000 3.012 83 E HN 0.540 nan 8.360 nan 0.000 0.607 84 G N 1.923 110.726 108.800 0.004 0.000 2.444 84 G HA2 0.407 4.367 3.960 -0.000 0.000 0.303 84 G HA3 0.407 4.367 3.960 -0.000 0.000 0.303 84 G C 0.478 175.377 174.900 -0.002 0.000 1.032 84 G CA -0.648 44.452 45.100 0.001 0.000 1.137 84 G HN 0.174 nan 8.290 nan 0.000 0.430 85 L N 2.404 123.625 121.223 -0.003 0.000 3.475 85 L HA -0.066 4.274 4.340 -0.000 0.000 0.268 85 L C 1.135 178.000 176.870 -0.009 0.000 1.182 85 L CA 0.233 55.069 54.840 -0.005 0.000 0.878 85 L CB -0.795 41.261 42.059 -0.005 0.000 1.212 85 L HN 0.509 nan 8.230 nan 0.000 0.442 86 S N -1.679 114.015 115.700 -0.010 0.000 2.567 86 S HA 0.277 4.747 4.470 -0.000 0.000 0.262 86 S C -1.354 173.233 174.600 -0.021 0.000 1.237 86 S CA -1.339 56.853 58.200 -0.014 0.000 1.093 86 S CB 0.711 63.905 63.200 -0.010 0.000 1.095 86 S HN 0.060 nan 8.310 nan 0.000 0.489 87 P HA -0.231 nan 4.420 nan 0.000 0.216 87 P C 1.492 178.759 177.300 -0.055 0.000 1.150 87 P CA 1.110 64.183 63.100 -0.045 0.000 0.843 87 P CB 0.203 31.875 31.700 -0.047 0.000 0.787 88 K N 0.875 121.249 120.400 -0.043 0.000 2.063 88 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 88 K C 1.962 178.542 176.600 -0.034 0.000 1.048 88 K CA 1.712 57.975 56.287 -0.041 0.000 0.928 88 K CB -0.342 32.140 32.500 -0.029 0.000 0.713 88 K HN 0.204 nan 8.250 nan 0.000 0.442 89 E N 0.297 120.483 120.200 -0.023 0.000 2.051 89 E HA -0.072 4.278 4.350 -0.000 0.000 0.189 89 E C 2.123 178.717 176.600 -0.009 0.000 0.979 89 E CA 0.607 56.999 56.400 -0.013 0.000 0.803 89 E CB -0.042 29.654 29.700 -0.007 0.000 0.761 89 E HN 0.192 nan 8.360 nan 0.000 0.451 90 I N 1.988 122.549 120.570 -0.015 0.000 2.181 90 I HA -0.353 3.817 4.170 -0.000 0.000 0.247 90 I C 2.372 178.487 176.117 -0.003 0.000 1.081 90 I CA 1.611 62.907 61.300 -0.007 0.000 1.340 90 I CB -0.940 37.048 38.000 -0.020 0.000 1.036 90 I HN 0.150 nan 8.210 nan 0.000 0.417 91 K N 1.864 122.239 120.400 -0.041 0.000 1.965 91 K HA -0.236 4.084 4.320 -0.000 0.000 0.220 91 K C 1.908 178.533 176.600 0.042 0.000 1.046 91 K CA 2.382 58.642 56.287 -0.046 0.000 0.974 91 K CB -0.106 32.324 32.500 -0.116 0.000 0.738 91 K HN 0.208 nan 8.250 nan 0.000 0.444 92 K N 1.008 121.422 120.400 0.024 0.000 2.520 92 K HA -0.117 4.203 4.320 -0.000 0.000 0.197 92 K C 1.718 178.343 176.600 0.042 0.000 1.043 92 K CA 1.137 57.448 56.287 0.039 0.000 0.944 92 K CB -0.110 32.402 32.500 0.020 0.000 0.770 92 K HN 0.200 nan 8.250 nan 0.000 0.480 93 E N 0.984 121.207 120.200 0.039 0.000 2.007 93 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 93 E C 0.063 176.695 176.600 0.053 0.000 0.999 93 E CA 0.525 56.948 56.400 0.037 0.000 0.811 93 E CB -0.293 29.426 29.700 0.032 0.000 0.762 93 E HN 0.231 nan 8.360 nan 0.000 0.450 94 L N 2.448 123.720 121.223 0.082 0.000 2.825 94 L HA -0.113 4.227 4.340 -0.000 0.000 0.278 94 L C 0.773 177.684 176.870 0.068 0.000 1.125 94 L CA 0.600 55.496 54.840 0.095 0.000 1.023 94 L CB -1.586 40.579 42.059 0.177 0.000 1.377 94 L HN 0.189 nan 8.230 nan 0.000 0.471 95 L N 0.000 121.248 121.223 0.041 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.855 54.840 0.025 0.000 0.813 95 L CB 0.000 42.066 42.059 0.012 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502