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 2qou_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.222 175.510 -0.479 0.000 1.280 3 N CA 0.000 52.886 53.050 -0.274 0.000 0.885 3 N CB 0.000 38.383 38.487 -0.172 0.000 1.341 4 Q N -0.636 118.931 119.800 -0.388 0.000 2.526 4 Q HA 0.374 4.714 4.340 -0.000 0.000 0.207 4 Q C -0.953 174.707 176.000 -0.567 0.000 1.078 4 Q CA 0.206 55.840 55.803 -0.282 0.000 1.041 4 Q CB 0.562 29.274 28.738 -0.044 0.000 1.228 4 Q HN 0.503 nan 8.270 nan 0.000 0.603 5 Y N 0.109 120.483 120.300 0.124 0.000 2.301 5 Y HA 0.150 4.700 4.550 -0.000 0.000 0.334 5 Y C -1.254 174.682 175.900 0.060 0.000 1.158 5 Y CA -0.794 57.349 58.100 0.071 0.000 1.266 5 Y CB 0.713 39.152 38.460 -0.035 0.000 1.153 5 Y HN 0.560 nan 8.280 nan 0.000 0.453 6 Y N 2.219 122.550 120.300 0.051 0.000 2.300 6 Y HA 0.783 5.333 4.550 -0.000 0.000 0.328 6 Y C 0.222 175.969 175.900 -0.254 0.000 1.270 6 Y CA -0.081 57.812 58.100 -0.344 0.000 1.352 6 Y CB 1.372 39.627 38.460 -0.341 0.000 1.286 6 Y HN 0.574 nan 8.280 nan 0.000 0.536 7 G N 2.278 110.069 108.800 -1.682 0.000 2.755 7 G HA2 0.386 4.346 3.960 -0.000 0.000 0.297 7 G HA3 0.386 4.346 3.960 -0.000 0.000 0.297 7 G C -0.479 173.691 174.900 -1.218 0.000 1.441 7 G CA -0.348 44.069 45.100 -1.138 0.000 0.964 7 G HN 0.924 nan 8.290 nan 0.000 0.540 8 T N -0.630 113.539 114.554 -0.642 0.000 6.126 8 T HA 0.533 4.883 4.350 -0.000 0.000 0.373 8 T C 1.149 175.746 174.700 -0.172 0.000 0.848 8 T CA 0.827 62.769 62.100 -0.264 0.000 1.066 8 T CB -0.241 68.620 68.868 -0.011 0.000 1.056 8 T HN 2.485 nan 8.240 nan 0.000 0.294 9 G N 1.141 109.965 108.800 0.040 0.000 2.781 9 G HA2 0.359 4.319 3.960 -0.000 0.000 0.468 9 G HA3 0.359 4.319 3.960 -0.000 0.000 0.468 9 G C -0.635 174.271 174.900 0.010 0.000 1.186 9 G CA -0.452 44.691 45.100 0.071 0.000 1.220 9 G HN 0.993 nan 8.290 nan 0.000 0.564 10 R N 0.700 121.181 120.500 -0.032 0.000 2.594 10 R HA 0.858 5.198 4.340 -0.000 0.000 0.265 10 R C -0.694 175.526 176.300 -0.134 0.000 1.070 10 R CA -1.296 54.762 56.100 -0.071 0.000 0.909 10 R CB 1.573 31.848 30.300 -0.041 0.000 1.243 10 R HN 1.082 nan 8.270 nan 0.000 0.455 11 R N 1.448 121.893 120.500 -0.092 0.000 2.585 11 R HA 0.325 4.665 4.340 -0.000 0.000 0.288 11 R C -1.561 174.707 176.300 -0.052 0.000 1.194 11 R CA -1.239 54.806 56.100 -0.092 0.000 1.006 11 R CB 1.161 31.403 30.300 -0.096 0.000 1.229 11 R HN 0.730 nan 8.270 nan 0.000 0.412 12 K N 2.579 122.952 120.400 -0.044 0.000 5.420 12 K HA -0.236 4.084 4.320 -0.000 0.000 0.407 12 K C 0.254 176.845 176.600 -0.015 0.000 1.074 12 K CA 0.961 57.233 56.287 -0.025 0.000 1.247 12 K CB -1.609 30.880 32.500 -0.018 0.000 1.725 12 K HN 1.405 nan 8.250 nan 0.000 0.408 13 S N -1.759 113.933 115.700 -0.013 0.000 3.143 13 S HA -0.317 4.153 4.470 -0.000 0.000 0.291 13 S C 0.599 175.197 174.600 -0.003 0.000 1.294 13 S CA 1.464 59.661 58.200 -0.005 0.000 1.115 13 S CB -0.956 62.245 63.200 0.003 0.000 1.318 13 S HN 0.785 nan 8.310 nan 0.000 0.685 14 S N 0.847 116.538 115.700 -0.013 0.000 2.645 14 S HA 0.788 5.258 4.470 -0.000 0.000 0.266 14 S C 0.032 174.622 174.600 -0.016 0.000 1.258 14 S CA 0.178 58.369 58.200 -0.015 0.000 0.990 14 S CB 1.361 64.543 63.200 -0.030 0.000 0.967 14 S HN 1.991 nan 8.310 nan 0.000 0.556 15 A N 0.881 123.691 122.820 -0.017 0.000 2.528 15 A HA 0.644 4.964 4.320 -0.000 0.000 0.306 15 A C -0.964 176.609 177.584 -0.019 0.000 1.042 15 A CA -0.040 51.991 52.037 -0.009 0.000 0.950 15 A CB 0.198 19.203 19.000 0.008 0.000 1.374 15 A HN 1.276 nan 8.150 nan 0.000 0.387 16 A N 2.529 125.330 122.820 -0.032 0.000 2.520 16 A HA 0.852 5.172 4.320 -0.000 0.000 0.298 16 A C -0.568 176.974 177.584 -0.070 0.000 1.051 16 A CA -0.656 51.348 52.037 -0.055 0.000 0.690 16 A CB 1.273 20.215 19.000 -0.097 0.000 1.281 16 A HN 0.807 nan 8.150 nan 0.000 0.402 17 R N 0.780 121.249 120.500 -0.052 0.000 2.428 17 R HA 0.670 5.010 4.340 -0.000 0.000 0.294 17 R C -0.920 175.256 176.300 -0.207 0.000 1.000 17 R CA -0.579 55.465 56.100 -0.094 0.000 0.960 17 R CB 1.847 32.247 30.300 0.166 0.000 1.076 17 R HN 0.457 nan 8.270 nan 0.000 0.475 18 V N 2.800 122.410 119.914 -0.506 0.000 2.864 18 V HA 0.521 4.641 4.120 -0.000 0.000 0.314 18 V C -0.909 174.835 176.094 -0.583 0.000 1.073 18 V CA -0.716 61.359 62.300 -0.375 0.000 0.956 18 V CB 1.853 33.476 31.823 -0.334 0.000 1.023 18 V HN 0.605 nan 8.190 nan 0.000 0.435 19 F N 2.840 122.826 119.950 0.059 0.000 3.050 19 F HA 0.507 5.034 4.527 -0.000 0.000 0.382 19 F C -0.230 175.629 175.800 0.097 0.000 1.246 19 F CA -0.369 57.713 58.000 0.136 0.000 1.217 19 F CB 0.934 40.085 39.000 0.252 0.000 1.795 19 F HN 0.204 nan 8.300 nan 0.000 0.622 20 I N 3.139 123.822 120.570 0.189 0.000 2.752 20 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 20 I C 0.056 176.276 176.117 0.171 0.000 1.188 20 I CA 0.301 61.679 61.300 0.129 0.000 1.427 20 I CB 0.414 38.432 38.000 0.029 0.000 1.365 20 I HN 0.381 nan 8.210 nan 0.000 0.585 21 K N 6.697 127.137 120.400 0.067 0.000 2.583 21 K HA 0.270 4.590 4.320 -0.000 0.000 0.260 21 K C -2.708 173.874 176.600 -0.031 0.000 0.931 21 K CA -1.343 54.954 56.287 0.017 0.000 0.849 21 K CB 2.589 35.097 32.500 0.014 0.000 1.347 21 K HN 0.171 nan 8.250 nan 0.000 0.425 22 P HA 0.072 nan 4.420 nan 0.000 0.252 22 P C -0.196 177.105 177.300 0.002 0.000 1.694 22 P CA 0.118 63.206 63.100 -0.021 0.000 1.163 22 P CB -0.298 31.405 31.700 0.005 0.000 1.934 23 G N 2.855 111.657 108.800 0.004 0.000 4.740 23 G HA2 0.126 4.086 3.960 -0.000 0.000 0.290 23 G HA3 0.126 4.086 3.960 -0.000 0.000 0.290 23 G C 0.506 175.413 174.900 0.012 0.000 1.333 23 G CA -0.179 44.924 45.100 0.005 0.000 0.923 23 G HN 0.489 nan 8.290 nan 0.000 0.559 24 N N 0.231 118.941 118.700 0.017 0.000 3.826 24 N HA -0.290 4.450 4.740 -0.000 0.000 0.217 24 N C 1.269 176.790 175.510 0.019 0.000 0.197 24 N CA 2.973 56.034 53.050 0.018 0.000 2.951 24 N CB -1.356 37.140 38.487 0.016 0.000 1.282 24 N HN 1.292 nan 8.380 nan 0.000 0.338 25 G N 0.586 109.398 108.800 0.020 0.000 4.496 25 G HA2 0.115 4.075 3.960 -0.000 0.000 0.211 25 G HA3 0.115 4.075 3.960 -0.000 0.000 0.211 25 G C -0.830 174.089 174.900 0.031 0.000 0.831 25 G CA 0.104 45.218 45.100 0.023 0.000 0.815 25 G HN 0.469 nan 8.290 nan 0.000 0.528 26 K N 1.537 121.957 120.400 0.032 0.000 2.255 26 K HA 0.128 4.448 4.320 -0.000 0.000 0.269 26 K C -0.389 176.251 176.600 0.066 0.000 1.158 26 K CA 0.540 56.852 56.287 0.042 0.000 1.155 26 K CB 0.466 32.984 32.500 0.030 0.000 0.889 26 K HN 0.261 nan 8.250 nan 0.000 0.440 27 I N 2.842 123.457 120.570 0.074 0.000 2.336 27 I HA 0.096 4.266 4.170 -0.000 0.000 0.292 27 I C -0.280 175.911 176.117 0.123 0.000 0.991 27 I CA -0.925 60.432 61.300 0.095 0.000 1.227 27 I CB 1.735 39.773 38.000 0.063 0.000 1.366 27 I HN 0.162 nan 8.210 nan 0.000 0.466 28 V N 7.594 127.614 119.914 0.177 0.000 2.325 28 V HA 0.390 4.510 4.120 -0.000 0.000 0.280 28 V C 0.062 176.224 176.094 0.114 0.000 1.016 28 V CA -0.505 61.910 62.300 0.191 0.000 0.818 28 V CB 0.993 33.010 31.823 0.324 0.000 1.019 28 V HN 0.481 nan 8.190 nan 0.000 0.434 29 I N 4.050 124.688 120.570 0.113 0.000 2.322 29 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 29 I C 1.058 177.255 176.117 0.134 0.000 1.060 29 I CA 0.102 61.447 61.300 0.074 0.000 1.309 29 I CB -0.031 38.039 38.000 0.116 0.000 1.415 29 I HN 0.818 nan 8.210 nan 0.000 0.492 30 N N 5.767 124.471 118.700 0.006 0.000 2.738 30 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 30 N C 0.801 176.359 175.510 0.080 0.000 1.047 30 N CA 0.573 53.654 53.050 0.052 0.000 0.707 30 N CB -0.263 38.362 38.487 0.229 0.000 0.937 30 N HN 0.834 nan 8.380 nan 0.000 0.545 31 Q N -2.074 117.751 119.800 0.042 0.000 2.362 31 Q HA -0.276 4.064 4.340 -0.000 0.000 0.220 31 Q C -0.888 175.193 176.000 0.134 0.000 0.713 31 Q CA 1.639 57.525 55.803 0.138 0.000 1.345 31 Q CB -0.471 28.338 28.738 0.117 0.000 1.570 31 Q HN 0.674 nan 8.270 nan 0.000 0.701 32 R N 0.107 120.693 120.500 0.142 0.000 2.923 32 R HA 0.539 4.879 4.340 -0.000 0.000 0.252 32 R C 0.014 176.401 176.300 0.144 0.000 1.130 32 R CA 0.107 56.285 56.100 0.130 0.000 1.043 32 R CB 1.235 31.611 30.300 0.126 0.000 1.205 32 R HN 0.193 nan 8.270 nan 0.000 0.495 33 S N 0.394 116.162 115.700 0.114 0.000 2.560 33 S HA -0.058 4.412 4.470 -0.000 0.000 0.276 33 S C 1.080 175.769 174.600 0.147 0.000 1.350 33 S CA -0.307 57.959 58.200 0.110 0.000 1.024 33 S CB 0.489 63.736 63.200 0.078 0.000 0.864 33 S HN 0.513 nan 8.310 nan 0.000 0.536 34 L N 2.322 123.620 121.223 0.125 0.000 2.049 34 L HA 0.411 4.751 4.340 -0.000 0.000 0.203 34 L C 1.581 178.541 176.870 0.151 0.000 1.074 34 L CA 1.802 56.721 54.840 0.131 0.000 0.749 34 L CB -0.930 41.184 42.059 0.090 0.000 0.907 34 L HN 0.741 nan 8.230 nan 0.000 0.439 35 E N -0.675 119.593 120.200 0.114 0.000 2.351 35 E HA 0.067 4.417 4.350 -0.000 0.000 0.236 35 E C 0.940 177.599 176.600 0.099 0.000 1.341 35 E CA 0.186 56.651 56.400 0.107 0.000 1.579 35 E CB 0.092 29.836 29.700 0.073 0.000 1.393 35 E HN 0.581 nan 8.360 nan 0.000 0.438 36 Q N -1.697 118.180 119.800 0.127 0.000 2.563 36 Q HA 0.209 4.549 4.340 -0.000 0.000 0.236 36 Q C 0.989 177.034 176.000 0.075 0.000 0.792 36 Q CA 0.116 55.963 55.803 0.074 0.000 0.960 36 Q CB -0.191 28.576 28.738 0.049 0.000 1.304 36 Q HN 0.500 nan 8.270 nan 0.000 0.566 37 Y N -1.193 119.142 120.300 0.057 0.000 2.242 37 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 37 Y C 0.274 176.054 175.900 -0.200 0.000 1.137 37 Y CA 1.122 59.224 58.100 0.004 0.000 1.181 37 Y CB 0.465 39.050 38.460 0.209 0.000 0.989 37 Y HN 0.109 nan 8.280 nan 0.000 0.527 38 F N -1.026 119.049 119.950 0.208 0.000 2.837 38 F HA 0.318 4.845 4.527 -0.000 0.000 0.328 38 F C 0.832 176.676 175.800 0.073 0.000 1.173 38 F CA -0.496 57.575 58.000 0.119 0.000 1.160 38 F CB 0.073 39.117 39.000 0.074 0.000 1.115 38 F HN -0.204 nan 8.300 nan 0.000 0.512 39 G N 0.829 109.739 108.800 0.183 0.000 2.248 39 G HA2 0.275 4.235 3.960 -0.000 0.000 0.260 39 G HA3 0.275 4.235 3.960 -0.000 0.000 0.260 39 G C 0.586 175.538 174.900 0.086 0.000 1.214 39 G CA -0.003 45.168 45.100 0.119 0.000 0.979 39 G HN 0.497 nan 8.290 nan 0.000 0.454 40 R N 1.052 121.602 120.500 0.084 0.000 3.246 40 R HA -0.119 4.221 4.340 -0.000 0.000 0.260 40 R C -0.251 176.091 176.300 0.070 0.000 1.034 40 R CA 0.965 57.103 56.100 0.064 0.000 0.691 40 R CB -1.358 28.968 30.300 0.042 0.000 1.186 40 R HN 0.738 nan 8.270 nan 0.000 0.416 41 E N -1.081 119.181 120.200 0.104 0.000 2.392 41 E HA 0.114 4.464 4.350 -0.000 0.000 0.269 41 E C 0.496 177.166 176.600 0.115 0.000 0.924 41 E CA -0.535 55.934 56.400 0.115 0.000 0.784 41 E CB 1.591 31.394 29.700 0.172 0.000 1.292 41 E HN 0.064 nan 8.360 nan 0.000 0.447 42 T N -0.408 114.207 114.554 0.101 0.000 3.219 42 T HA -0.017 4.333 4.350 -0.000 0.000 0.264 42 T C 0.922 175.673 174.700 0.085 0.000 1.178 42 T CA 1.511 63.659 62.100 0.080 0.000 1.057 42 T CB -0.210 68.698 68.868 0.066 0.000 0.919 42 T HN 0.466 nan 8.240 nan 0.000 0.545 43 A N 1.320 124.215 122.820 0.126 0.000 2.074 43 A HA 0.261 4.581 4.320 -0.000 0.000 0.200 43 A C 2.099 179.690 177.584 0.012 0.000 1.335 43 A CA 0.461 52.537 52.037 0.066 0.000 0.922 43 A CB -0.197 18.863 19.000 0.101 0.000 0.972 43 A HN 0.629 nan 8.150 nan 0.000 0.475 44 R N 0.828 121.385 120.500 0.095 0.000 2.204 44 R HA -0.237 4.103 4.340 -0.000 0.000 0.253 44 R C 1.830 178.139 176.300 0.014 0.000 1.172 44 R CA 2.182 58.323 56.100 0.069 0.000 0.994 44 R CB -0.826 29.540 30.300 0.111 0.000 0.874 44 R HN 0.561 nan 8.270 nan 0.000 0.462 45 M N 1.094 120.703 119.600 0.015 0.000 2.357 45 M HA 0.040 4.520 4.480 -0.000 0.000 0.266 45 M C 2.331 178.623 176.300 -0.014 0.000 1.095 45 M CA 1.580 56.883 55.300 0.006 0.000 1.156 45 M CB -1.208 31.404 32.600 0.021 0.000 1.365 45 M HN 0.119 nan 8.290 nan 0.000 0.447 46 V N 1.701 121.604 119.914 -0.019 0.000 2.469 46 V HA -0.167 3.953 4.120 -0.000 0.000 0.251 46 V C 2.491 178.541 176.094 -0.073 0.000 1.064 46 V CA 2.234 64.519 62.300 -0.024 0.000 1.066 46 V CB -1.678 30.127 31.823 -0.029 0.000 0.667 46 V HN 0.431 nan 8.190 nan 0.000 0.461 47 V N -0.646 119.200 119.914 -0.112 0.000 2.626 47 V HA -0.055 4.065 4.120 -0.000 0.000 0.252 47 V C 2.599 178.622 176.094 -0.119 0.000 1.067 47 V CA 2.052 64.266 62.300 -0.143 0.000 1.081 47 V CB -1.079 30.642 31.823 -0.170 0.000 0.686 47 V HN 0.564 nan 8.190 nan 0.000 0.468 48 R N -0.460 119.990 120.500 -0.085 0.000 2.237 48 R HA 0.151 4.491 4.340 -0.000 0.000 0.195 48 R C 2.361 178.605 176.300 -0.093 0.000 0.956 48 R CA 0.593 56.647 56.100 -0.076 0.000 1.029 48 R CB -0.265 30.012 30.300 -0.038 0.000 0.972 48 R HN 0.575 nan 8.270 nan 0.000 0.493 49 Q N 1.127 120.880 119.800 -0.077 0.000 2.118 49 Q HA -0.186 4.154 4.340 -0.000 0.000 0.211 49 Q C -0.838 175.028 176.000 -0.223 0.000 0.998 49 Q CA 2.121 57.894 55.803 -0.050 0.000 0.872 49 Q CB -0.938 27.839 28.738 0.066 0.000 0.925 49 Q HN 0.316 nan 8.270 nan 0.000 0.414 50 P HA -0.186 nan 4.420 nan 0.000 0.205 50 P C 1.423 178.493 177.300 -0.383 0.000 1.203 50 P CA 1.283 63.906 63.100 -0.796 0.000 0.926 50 P CB -0.236 31.035 31.700 -0.714 0.000 0.767 51 L N -0.449 120.622 121.223 -0.253 0.000 2.197 51 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 51 L C 2.814 179.627 176.870 -0.094 0.000 1.095 51 L CA 1.463 56.217 54.840 -0.143 0.000 0.764 51 L CB -0.967 41.030 42.059 -0.102 0.000 0.897 51 L HN 0.019 nan 8.230 nan 0.000 0.436 52 E N -0.008 120.136 120.200 -0.093 0.000 2.118 52 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 52 E C 2.137 178.723 176.600 -0.023 0.000 0.992 52 E CA 0.938 57.312 56.400 -0.043 0.000 0.804 52 E CB -0.275 29.409 29.700 -0.027 0.000 0.741 52 E HN 0.363 nan 8.360 nan 0.000 0.458 53 L N 0.919 122.123 121.223 -0.032 0.000 2.187 53 L HA -0.114 4.226 4.340 -0.000 0.000 0.213 53 L C 1.435 178.303 176.870 -0.002 0.000 1.100 53 L CA 1.537 56.382 54.840 0.009 0.000 0.765 53 L CB -0.148 41.934 42.059 0.039 0.000 0.904 53 L HN 0.002 nan 8.230 nan 0.000 0.437 54 V N -2.368 117.533 119.914 -0.020 0.000 2.771 54 V HA 0.408 4.528 4.120 -0.000 0.000 0.355 54 V C -0.939 175.154 176.094 -0.003 0.000 1.289 54 V CA -1.199 61.094 62.300 -0.012 0.000 1.231 54 V CB -0.070 31.744 31.823 -0.016 0.000 1.396 54 V HN 0.352 nan 8.190 nan 0.000 0.628 55 D N 1.442 121.840 120.400 -0.004 0.000 10.830 55 D HA -0.148 4.492 4.640 -0.000 0.000 0.342 55 D C -0.399 175.902 176.300 0.001 0.000 3.116 55 D CA 1.520 55.522 54.000 0.003 0.000 2.688 55 D CB -0.370 40.438 40.800 0.013 0.000 1.183 55 D HN 0.907 nan 8.370 nan 0.000 0.934 56 M N -2.758 116.842 119.600 -0.000 0.000 3.472 56 M HA 0.558 5.038 4.480 -0.000 0.000 0.293 56 M C 0.702 177.004 176.300 0.003 0.000 1.316 56 M CA -1.014 54.284 55.300 -0.002 0.000 0.857 56 M CB 1.833 34.419 32.600 -0.022 0.000 1.708 56 M HN 0.360 nan 8.290 nan 0.000 0.505 57 V N -2.366 117.551 119.914 0.005 0.000 0.429 57 V HA -0.367 3.752 4.120 -0.000 0.000 0.092 57 V C 1.336 177.439 176.094 0.015 0.000 2.611 57 V CA 2.684 64.991 62.300 0.011 0.000 3.746 57 V CB -1.728 30.101 31.823 0.010 0.000 1.016 57 V HN 0.996 nan 8.190 nan 0.000 1.067 58 E N -1.673 118.535 120.200 0.014 0.000 2.539 58 E HA 0.111 4.461 4.350 -0.000 0.000 0.215 58 E C 1.814 178.427 176.600 0.020 0.000 0.965 58 E CA 0.317 56.727 56.400 0.017 0.000 1.019 58 E CB 0.534 30.243 29.700 0.015 0.000 1.059 58 E HN 0.633 nan 8.360 nan 0.000 0.496 59 K N 0.633 121.047 120.400 0.022 0.000 2.190 59 K HA 0.147 4.467 4.320 -0.000 0.000 0.202 59 K C 0.562 177.185 176.600 0.037 0.000 1.045 59 K CA 0.567 56.874 56.287 0.033 0.000 0.976 59 K CB 0.591 33.113 32.500 0.036 0.000 0.849 59 K HN 0.074 nan 8.250 nan 0.000 0.468 60 L N -0.663 120.575 121.223 0.026 0.000 2.838 60 L HA 0.495 4.835 4.340 -0.000 0.000 0.266 60 L C -2.249 174.630 176.870 0.014 0.000 1.040 60 L CA -1.287 53.563 54.840 0.018 0.000 0.906 60 L CB 1.689 43.752 42.059 0.007 0.000 1.501 60 L HN -0.070 nan 8.230 nan 0.000 0.407 61 D N 0.760 121.169 120.400 0.016 0.000 2.374 61 D HA 0.797 5.437 4.640 -0.000 0.000 0.239 61 D C -0.610 175.721 176.300 0.052 0.000 0.991 61 D CA -0.520 53.499 54.000 0.031 0.000 0.960 61 D CB 1.843 42.661 40.800 0.030 0.000 1.284 61 D HN 0.551 nan 8.370 nan 0.000 0.512 62 L N -1.657 119.619 121.223 0.088 0.000 2.332 62 L HA 0.573 4.913 4.340 -0.000 0.000 0.242 62 L C -1.112 175.920 176.870 0.271 0.000 1.127 62 L CA -0.940 53.991 54.840 0.151 0.000 0.948 62 L CB -0.224 41.894 42.059 0.098 0.000 1.553 62 L HN 0.567 nan 8.230 nan 0.000 0.419 63 Y N 0.137 120.540 120.300 0.171 0.000 2.512 63 Y HA 0.767 5.317 4.550 -0.000 0.000 0.348 63 Y C -1.072 174.963 175.900 0.225 0.000 0.990 63 Y CA -1.483 56.738 58.100 0.202 0.000 1.033 63 Y CB 1.824 40.425 38.460 0.234 0.000 1.259 63 Y HN 0.384 nan 8.280 nan 0.000 0.461 64 I N 2.157 122.606 120.570 -0.201 0.000 2.730 64 I HA 0.515 4.685 4.170 -0.000 0.000 0.298 64 I C -0.242 175.678 176.117 -0.328 0.000 1.089 64 I CA -0.350 60.834 61.300 -0.193 0.000 1.041 64 I CB 2.594 40.525 38.000 -0.114 0.000 1.235 64 I HN 0.621 nan 8.210 nan 0.000 0.423 65 T N 3.063 117.524 114.554 -0.155 0.000 3.748 65 T HA 0.154 4.504 4.350 -0.000 0.000 0.281 65 T C -0.419 174.253 174.700 -0.048 0.000 0.977 65 T CA -0.206 61.838 62.100 -0.094 0.000 1.056 65 T CB 0.319 69.190 68.868 0.006 0.000 1.138 65 T HN 0.347 nan 8.240 nan 0.000 0.498 66 V N 2.601 122.464 119.914 -0.085 0.000 2.450 66 V HA 0.381 4.500 4.120 -0.000 0.000 0.281 66 V C -0.073 176.001 176.094 -0.033 0.000 1.019 66 V CA 0.652 62.900 62.300 -0.087 0.000 1.062 66 V CB 0.390 32.105 31.823 -0.180 0.000 0.979 66 V HN 0.519 nan 8.190 nan 0.000 0.477 67 K N 5.022 125.421 120.400 -0.001 0.000 3.365 67 K HA 0.501 4.821 4.320 -0.000 0.000 0.187 67 K C -0.225 176.393 176.600 0.030 0.000 1.062 67 K CA 0.210 56.517 56.287 0.034 0.000 0.882 67 K CB 1.236 33.762 32.500 0.044 0.000 0.750 67 K HN 0.851 nan 8.250 nan 0.000 0.479 68 G N -0.374 108.438 108.800 0.019 0.000 2.759 68 G HA2 0.615 4.575 3.960 -0.000 0.000 0.297 68 G HA3 0.615 4.575 3.960 -0.000 0.000 0.297 68 G C -0.212 174.698 174.900 0.016 0.000 1.434 68 G CA -0.114 44.997 45.100 0.017 0.000 0.980 68 G HN 0.423 nan 8.290 nan 0.000 0.531 69 G N -0.555 108.258 108.800 0.022 0.000 2.698 69 G HA2 0.443 4.403 3.960 -0.000 0.000 0.225 69 G HA3 0.443 4.403 3.960 -0.000 0.000 0.225 69 G C 0.550 175.479 174.900 0.047 0.000 1.345 69 G CA 0.189 45.303 45.100 0.024 0.000 0.871 69 G HN 1.945 nan 8.290 nan 0.000 0.540 70 G N -1.647 107.186 108.800 0.055 0.000 2.736 70 G HA2 0.675 4.635 3.960 -0.000 0.000 0.229 70 G HA3 0.675 4.635 3.960 -0.000 0.000 0.229 70 G C 1.293 176.273 174.900 0.134 0.000 1.380 70 G CA 0.212 45.359 45.100 0.078 0.000 1.040 70 G HN 0.899 nan 8.290 nan 0.000 0.568 71 I N 0.229 120.885 120.570 0.143 0.000 2.032 71 I HA -0.195 3.975 4.170 -0.000 0.000 0.228 71 I C 3.078 179.399 176.117 0.340 0.000 1.030 71 I CA 2.296 63.740 61.300 0.240 0.000 1.318 71 I CB -0.762 37.320 38.000 0.138 0.000 1.049 71 I HN 0.435 nan 8.210 nan 0.000 0.387 72 S N 0.313 116.136 115.700 0.205 0.000 2.387 72 S HA -0.188 4.282 4.470 -0.000 0.000 0.230 72 S C 2.181 176.812 174.600 0.052 0.000 1.035 72 S CA 1.677 59.952 58.200 0.126 0.000 1.014 72 S CB -1.126 62.120 63.200 0.077 0.000 0.836 72 S HN 0.588 nan 8.310 nan 0.000 0.466 73 G N 0.529 109.363 108.800 0.057 0.000 2.480 73 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 73 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 73 G C 1.371 176.261 174.900 -0.016 0.000 1.200 73 G CA 0.951 46.060 45.100 0.015 0.000 0.782 73 G HN 0.595 nan 8.290 nan 0.000 0.554 74 Q N 0.181 119.994 119.800 0.023 0.000 1.935 74 Q HA -0.217 4.123 4.340 -0.000 0.000 0.212 74 Q C 3.081 178.947 176.000 -0.224 0.000 1.008 74 Q CA 1.762 57.539 55.803 -0.043 0.000 0.868 74 Q CB -0.502 28.290 28.738 0.090 0.000 0.946 74 Q HN 0.435 nan 8.270 nan 0.000 0.418 75 A N 0.819 123.350 122.820 -0.483 0.000 1.873 75 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 75 A C 2.315 179.696 177.584 -0.338 0.000 1.193 75 A CA 2.092 53.691 52.037 -0.730 0.000 0.629 75 A CB -1.545 16.716 19.000 -1.231 0.000 0.826 75 A HN 0.586 nan 8.150 nan 0.000 0.447 76 G N -0.837 107.842 108.800 -0.201 0.000 2.442 76 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.219 76 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.219 76 G C 1.721 176.572 174.900 -0.081 0.000 1.141 76 G CA 1.645 46.684 45.100 -0.102 0.000 0.763 76 G HN 0.883 nan 8.290 nan 0.000 0.554 77 A N 0.822 123.588 122.820 -0.091 0.000 1.898 77 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 77 A C 2.377 179.925 177.584 -0.061 0.000 1.181 77 A CA 1.169 53.164 52.037 -0.069 0.000 0.620 77 A CB -0.351 18.606 19.000 -0.070 0.000 0.819 77 A HN 0.365 nan 8.150 nan 0.000 0.442 78 I N -0.242 120.255 120.570 -0.122 0.000 2.185 78 I HA -0.391 3.779 4.170 -0.000 0.000 0.246 78 I C 2.642 178.691 176.117 -0.113 0.000 1.088 78 I CA 2.078 63.295 61.300 -0.139 0.000 1.347 78 I CB -0.439 37.437 38.000 -0.207 0.000 1.041 78 I HN 0.488 nan 8.210 nan 0.000 0.415 79 R N 0.413 120.850 120.500 -0.105 0.000 2.140 79 R HA -0.324 4.016 4.340 -0.000 0.000 0.250 79 R C 2.344 178.608 176.300 -0.060 0.000 1.150 79 R CA 2.342 58.383 56.100 -0.099 0.000 0.966 79 R CB -0.609 29.657 30.300 -0.055 0.000 0.869 79 R HN 0.409 nan 8.270 nan 0.000 0.445 80 H N -0.615 118.393 119.070 -0.103 0.000 2.287 80 H HA -0.102 4.454 4.556 -0.000 0.000 0.292 80 H C 1.973 177.219 175.328 -0.136 0.000 1.068 80 H CA 2.702 58.697 56.048 -0.089 0.000 1.192 80 H CB -1.000 28.716 29.762 -0.075 0.000 1.360 80 H HN 0.401 nan 8.280 nan 0.000 0.516 81 G N 0.671 109.380 108.800 -0.151 0.000 2.574 81 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 81 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 81 G C 1.840 176.557 174.900 -0.304 0.000 1.173 81 G CA 1.843 46.761 45.100 -0.303 0.000 0.772 81 G HN 0.504 nan 8.290 nan 0.000 0.585 82 I N -0.122 120.309 120.570 -0.232 0.000 2.032 82 I HA -0.228 3.942 4.170 -0.000 0.000 0.231 82 I C 2.856 178.841 176.117 -0.221 0.000 1.035 82 I CA 1.888 63.064 61.300 -0.206 0.000 1.312 82 I CB -1.172 36.720 38.000 -0.180 0.000 1.041 82 I HN 0.216 nan 8.210 nan 0.000 0.390 83 T N 0.824 115.235 114.554 -0.239 0.000 2.792 83 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 83 T C 1.990 176.565 174.700 -0.207 0.000 1.059 83 T CA 1.664 63.618 62.100 -0.243 0.000 1.136 83 T CB -0.200 68.505 68.868 -0.272 0.000 0.846 83 T HN 0.243 nan 8.240 nan 0.000 0.489 84 R N 0.168 120.508 120.500 -0.266 0.000 2.055 84 R HA 0.148 4.488 4.340 -0.000 0.000 0.226 84 R C 2.852 179.028 176.300 -0.207 0.000 1.135 84 R CA 1.220 57.154 56.100 -0.276 0.000 0.959 84 R CB -0.725 29.320 30.300 -0.425 0.000 0.854 84 R HN 0.419 nan 8.270 nan 0.000 0.431 85 A N 1.264 123.950 122.820 -0.223 0.000 2.076 85 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 85 A C 2.052 179.523 177.584 -0.187 0.000 1.160 85 A CA 1.104 53.041 52.037 -0.167 0.000 0.653 85 A CB -0.345 18.556 19.000 -0.164 0.000 0.801 85 A HN 0.083 nan 8.150 nan 0.000 0.455 86 L N -0.591 120.521 121.223 -0.184 0.000 2.046 86 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 86 L C 2.670 179.452 176.870 -0.145 0.000 1.077 86 L CA 2.229 56.969 54.840 -0.167 0.000 0.747 86 L CB -0.768 41.211 42.059 -0.133 0.000 0.896 86 L HN 0.644 nan 8.230 nan 0.000 0.432 87 M N -0.468 119.060 119.600 -0.118 0.000 2.146 87 M HA -0.332 4.148 4.480 -0.000 0.000 0.256 87 M C 1.963 178.215 176.300 -0.080 0.000 1.075 87 M CA 2.059 57.309 55.300 -0.082 0.000 1.082 87 M CB -0.355 32.205 32.600 -0.067 0.000 1.355 87 M HN 0.370 nan 8.290 nan 0.000 0.402 88 E N -0.305 119.829 120.200 -0.110 0.000 2.023 88 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 88 E C 1.920 178.437 176.600 -0.138 0.000 1.003 88 E CA 1.862 58.216 56.400 -0.076 0.000 0.809 88 E CB -0.623 29.068 29.700 -0.015 0.000 0.755 88 E HN 0.588 nan 8.360 nan 0.000 0.449 89 Y N 0.900 120.813 120.300 -0.646 0.000 2.241 89 Y HA -0.153 4.397 4.550 -0.000 0.000 0.286 89 Y C 0.305 176.087 175.900 -0.197 0.000 1.166 89 Y CA 1.173 58.948 58.100 -0.541 0.000 1.203 89 Y CB 0.373 38.498 38.460 -0.560 0.000 0.977 89 Y HN -0.085 nan 8.280 nan 0.000 0.529 90 D N -0.604 119.740 120.400 -0.094 0.000 2.362 90 D HA 0.000 4.640 4.640 -0.000 0.000 0.228 90 D C 0.345 176.603 176.300 -0.070 0.000 1.326 90 D CA -0.118 53.813 54.000 -0.115 0.000 0.927 90 D CB 0.673 41.355 40.800 -0.197 0.000 1.501 90 D HN 0.101 nan 8.370 nan 0.000 0.519 91 E N 0.332 120.506 120.200 -0.043 0.000 2.273 91 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 91 E C 1.345 177.928 176.600 -0.029 0.000 1.002 91 E CA 0.860 57.242 56.400 -0.029 0.000 0.828 91 E CB 0.397 30.090 29.700 -0.012 0.000 0.747 91 E HN 0.281 nan 8.360 nan 0.000 0.491 92 S N 0.500 116.178 115.700 -0.036 0.000 2.423 92 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 92 S C 1.515 176.097 174.600 -0.029 0.000 1.014 92 S CA 0.686 58.867 58.200 -0.031 0.000 0.965 92 S CB -0.072 63.106 63.200 -0.037 0.000 0.785 92 S HN 0.212 nan 8.310 nan 0.000 0.495 93 L N -0.488 120.712 121.223 -0.038 0.000 2.805 93 L HA 0.460 4.800 4.340 -0.000 0.000 0.237 93 L C 1.489 178.351 176.870 -0.013 0.000 1.252 93 L CA 0.183 55.006 54.840 -0.027 0.000 1.064 93 L CB -0.290 41.744 42.059 -0.041 0.000 1.361 93 L HN -0.123 nan 8.230 nan 0.000 0.474 94 R N 0.080 120.574 120.500 -0.011 0.000 2.062 94 R HA -0.006 4.334 4.340 -0.000 0.000 0.226 94 R C 2.297 178.610 176.300 0.021 0.000 1.125 94 R CA 1.270 57.371 56.100 0.001 0.000 0.966 94 R CB -0.474 29.822 30.300 -0.007 0.000 0.861 94 R HN 0.601 nan 8.270 nan 0.000 0.433 95 S N 1.298 117.006 115.700 0.013 0.000 2.374 95 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 95 S C 1.458 176.075 174.600 0.029 0.000 1.037 95 S CA 1.413 59.621 58.200 0.014 0.000 1.024 95 S CB -0.036 63.167 63.200 0.004 0.000 0.861 95 S HN 0.266 nan 8.310 nan 0.000 0.456 96 E N 1.054 121.276 120.200 0.038 0.000 2.267 96 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 96 E C 1.976 178.662 176.600 0.145 0.000 0.998 96 E CA 0.934 57.373 56.400 0.064 0.000 0.830 96 E CB -0.421 29.310 29.700 0.053 0.000 0.751 96 E HN 0.616 nan 8.360 nan 0.000 0.491 97 L N -0.370 120.954 121.223 0.168 0.000 2.253 97 L HA 0.150 4.490 4.340 -0.000 0.000 0.205 97 L C 2.672 179.674 176.870 0.220 0.000 1.078 97 L CA 0.297 55.358 54.840 0.369 0.000 0.805 97 L CB -0.336 41.852 42.059 0.216 0.000 0.963 97 L HN -0.033 nan 8.230 nan 0.000 0.459 98 R N 2.067 122.617 120.500 0.085 0.000 2.070 98 R HA -0.157 4.183 4.340 -0.000 0.000 0.227 98 R C 1.809 178.079 176.300 -0.051 0.000 1.147 98 R CA 1.764 57.876 56.100 0.020 0.000 0.924 98 R CB -0.072 30.237 30.300 0.015 0.000 0.827 98 R HN 0.194 nan 8.270 nan 0.000 0.431 99 K N 0.003 120.376 120.400 -0.046 0.000 2.665 99 K HA 0.064 4.384 4.320 -0.000 0.000 0.196 99 K C 0.565 177.085 176.600 -0.134 0.000 1.021 99 K CA 1.174 57.417 56.287 -0.073 0.000 1.066 99 K CB 0.102 32.575 32.500 -0.044 0.000 0.849 99 K HN 0.307 nan 8.250 nan 0.000 0.500 100 A N 0.455 123.135 122.820 -0.232 0.000 2.545 100 A HA 0.543 4.863 4.320 -0.000 0.000 0.263 100 A C 0.948 178.017 177.584 -0.858 0.000 1.202 100 A CA -0.199 51.562 52.037 -0.459 0.000 0.959 100 A CB -0.156 18.608 19.000 -0.393 0.000 1.124 100 A HN 0.482 nan 8.150 nan 0.000 0.543 101 G N -0.761 107.716 108.800 -0.539 0.000 2.417 101 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.291 101 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.291 101 G C 0.124 174.739 174.900 -0.476 0.000 1.094 101 G CA 0.578 45.418 45.100 -0.432 0.000 1.146 101 G HN 0.518 nan 8.290 nan 0.000 0.519 102 F N -1.174 118.779 119.950 0.005 0.000 1.964 102 F HA 0.092 4.619 4.527 -0.000 0.000 0.248 102 F C 2.564 178.390 175.800 0.044 0.000 1.051 102 F CA 0.218 58.225 58.000 0.012 0.000 1.221 102 F CB -0.576 38.416 39.000 -0.014 0.000 1.497 102 F HN 0.306 nan 8.300 nan 0.000 0.653 103 V N 0.205 120.255 119.914 0.226 0.000 2.277 103 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 103 V C 1.294 177.504 176.094 0.194 0.000 1.067 103 V CA 1.764 64.141 62.300 0.128 0.000 1.047 103 V CB -2.196 29.671 31.823 0.073 0.000 0.649 103 V HN 0.485 nan 8.190 nan 0.000 0.447 104 T N -0.143 114.494 114.554 0.139 0.000 2.795 104 T HA 0.282 4.632 4.350 -0.000 0.000 0.314 104 T C 0.093 174.854 174.700 0.101 0.000 1.069 104 T CA -0.415 61.749 62.100 0.106 0.000 1.071 104 T CB 0.991 69.879 68.868 0.034 0.000 0.988 104 T HN 0.798 nan 8.240 nan 0.000 0.543 105 R N 0.824 121.307 120.500 -0.029 0.000 2.686 105 R HA 0.217 4.557 4.340 -0.000 0.000 0.286 105 R C -1.294 174.932 176.300 -0.123 0.000 0.969 105 R CA -0.631 55.341 56.100 -0.212 0.000 0.898 105 R CB 1.506 31.512 30.300 -0.491 0.000 1.183 105 R HN 0.715 nan 8.270 nan 0.000 0.456 106 D N 3.499 123.831 120.400 -0.113 0.000 2.542 106 D HA 0.072 4.712 4.640 -0.000 0.000 0.242 106 D C 1.130 177.388 176.300 -0.069 0.000 1.207 106 D CA 0.434 54.392 54.000 -0.071 0.000 1.172 106 D CB 0.510 41.276 40.800 -0.056 0.000 1.126 106 D HN 0.581 nan 8.370 nan 0.000 0.500 107 A N 4.217 127.002 122.820 -0.059 0.000 1.848 107 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 107 A C 1.073 178.635 177.584 -0.036 0.000 1.220 107 A CA 1.064 53.073 52.037 -0.047 0.000 0.645 107 A CB -0.556 18.424 19.000 -0.034 0.000 0.842 107 A HN 0.687 nan 8.150 nan 0.000 0.451 108 R N -0.298 120.185 120.500 -0.028 0.000 2.478 108 R HA -0.021 4.319 4.340 -0.000 0.000 0.277 108 R C -0.140 176.148 176.300 -0.021 0.000 0.913 108 R CA 0.974 57.061 56.100 -0.021 0.000 1.125 108 R CB -0.023 30.266 30.300 -0.018 0.000 0.863 108 R HN 0.581 nan 8.270 nan 0.000 0.426 109 Q N 2.418 122.208 119.800 -0.016 0.000 2.511 109 Q HA 0.210 4.550 4.340 -0.000 0.000 0.289 109 Q C -0.924 175.071 176.000 -0.009 0.000 1.021 109 Q CA -0.983 54.812 55.803 -0.014 0.000 0.785 109 Q CB 2.434 31.163 28.738 -0.015 0.000 1.472 109 Q HN 0.511 nan 8.270 nan 0.000 0.411 110 V N 2.228 122.139 119.914 -0.006 0.000 2.832 110 V HA -0.161 3.959 4.120 -0.000 0.000 0.299 110 V C 0.489 176.581 176.094 -0.003 0.000 1.201 110 V CA 1.237 63.536 62.300 -0.003 0.000 1.325 110 V CB -0.009 31.814 31.823 -0.000 0.000 0.871 110 V HN 0.570 nan 8.190 nan 0.000 0.509 111 E N 3.820 124.019 120.200 -0.002 0.000 2.197 111 E HA 0.314 4.664 4.350 -0.000 0.000 0.281 111 E C 0.024 176.623 176.600 -0.001 0.000 0.995 111 E CA -0.805 55.594 56.400 -0.002 0.000 0.808 111 E CB 1.030 30.728 29.700 -0.003 0.000 1.093 111 E HN 0.668 nan 8.360 nan 0.000 0.394 112 R N 2.229 122.728 120.500 -0.002 0.000 2.570 112 R HA 0.054 4.394 4.340 -0.000 0.000 0.277 112 R C 0.296 176.596 176.300 -0.001 0.000 1.039 112 R CA -0.337 55.762 56.100 -0.001 0.000 1.065 112 R CB 0.470 30.770 30.300 -0.001 0.000 0.964 112 R HN 0.106 nan 8.270 nan 0.000 0.428 113 K N 3.933 124.333 120.400 0.000 0.000 2.382 113 K HA -0.003 4.316 4.320 -0.000 0.000 0.286 113 K C -0.746 175.854 176.600 -0.001 0.000 1.062 113 K CA 0.254 56.541 56.287 0.000 0.000 1.000 113 K CB 0.380 32.881 32.500 0.001 0.000 0.954 113 K HN 0.598 nan 8.250 nan 0.000 0.470 114 K N 2.271 122.669 120.400 -0.002 0.000 2.237 114 K HA 0.097 4.417 4.320 -0.000 0.000 0.270 114 K C 0.191 176.788 176.600 -0.004 0.000 1.015 114 K CA -0.559 55.726 56.287 -0.004 0.000 0.949 114 K CB 1.365 33.862 32.500 -0.006 0.000 0.976 114 K HN 0.358 nan 8.250 nan 0.000 0.472 115 V N 1.970 121.881 119.914 -0.004 0.000 2.963 115 V HA 0.257 4.377 4.120 -0.000 0.000 0.306 115 V C 1.198 177.288 176.094 -0.007 0.000 1.077 115 V CA 1.793 64.090 62.300 -0.005 0.000 1.124 115 V CB 0.482 32.302 31.823 -0.004 0.000 0.987 115 V HN 1.057 nan 8.190 nan 0.000 0.487 116 G N 4.166 112.962 108.800 -0.007 0.000 2.284 116 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.230 116 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.230 116 G C -0.024 174.870 174.900 -0.010 0.000 1.021 116 G CA 0.265 45.359 45.100 -0.010 0.000 0.619 116 G HN 0.858 nan 8.290 nan 0.000 0.510 117 L N 0.198 121.416 121.223 -0.007 0.000 2.334 117 L HA 0.530 4.870 4.340 -0.000 0.000 0.272 117 L C 1.757 178.628 176.870 0.001 0.000 1.020 117 L CA -0.893 53.944 54.840 -0.004 0.000 0.812 117 L CB 1.467 43.523 42.059 -0.005 0.000 1.264 117 L HN 0.150 nan 8.230 nan 0.000 0.439 118 R N 1.164 121.667 120.500 0.006 0.000 2.193 118 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 118 R C 0.139 176.443 176.300 0.007 0.000 1.110 118 R CA 1.186 57.291 56.100 0.008 0.000 0.988 118 R CB 0.346 30.654 30.300 0.013 0.000 0.871 118 R HN 0.462 nan 8.270 nan 0.000 0.458 119 K N -1.164 119.240 120.400 0.005 0.000 2.659 119 K HA 0.083 4.403 4.320 -0.000 0.000 0.308 119 K C -0.370 176.232 176.600 0.003 0.000 1.342 119 K CA 0.669 56.959 56.287 0.004 0.000 1.052 119 K CB 0.335 32.839 32.500 0.006 0.000 1.416 119 K HN 0.072 nan 8.250 nan 0.000 0.524 120 A N 3.467 126.287 122.820 0.001 0.000 1.444 120 A HA -0.372 3.948 4.320 -0.000 0.000 0.359 120 A C 1.290 178.873 177.584 -0.001 0.000 1.627 120 A CA 2.106 54.143 52.037 -0.000 0.000 1.086 120 A CB -1.014 17.986 19.000 0.000 0.000 1.473 120 A HN 0.708 nan 8.150 nan 0.000 0.720 121 R N -0.592 119.908 120.500 0.000 0.000 2.087 121 R HA 0.140 4.480 4.340 -0.000 0.000 0.213 121 R C 1.432 177.733 176.300 0.002 0.000 1.137 121 R CA 0.455 56.555 56.100 -0.000 0.000 1.022 121 R CB -0.382 29.919 30.300 0.001 0.000 0.920 121 R HN 0.707 nan 8.270 nan 0.000 0.451 122 R N 2.946 123.449 120.500 0.005 0.000 2.570 122 R HA 0.010 4.350 4.340 -0.000 0.000 0.277 122 R C -0.324 175.981 176.300 0.009 0.000 1.039 122 R CA 0.317 56.423 56.100 0.009 0.000 1.065 122 R CB 0.482 30.789 30.300 0.011 0.000 0.964 122 R HN 0.222 nan 8.270 nan 0.000 0.428 123 R N 4.386 124.894 120.500 0.013 0.000 2.686 123 R HA 0.527 4.867 4.340 -0.000 0.000 0.286 123 R C -2.529 173.789 176.300 0.031 0.000 0.969 123 R CA -2.014 54.094 56.100 0.013 0.000 0.898 123 R CB 1.565 31.865 30.300 -0.001 0.000 1.183 123 R HN 0.408 nan 8.270 nan 0.000 0.456 124 P HA -0.104 nan 4.420 nan 0.000 0.269 124 P C -0.913 176.443 177.300 0.094 0.000 1.217 124 P CA -0.005 63.126 63.100 0.052 0.000 0.783 124 P CB 0.635 32.361 31.700 0.043 0.000 0.898 125 Q N 0.937 120.804 119.800 0.111 0.000 2.260 125 Q HA 0.329 4.669 4.340 -0.000 0.000 0.238 125 Q C 0.009 176.161 176.000 0.253 0.000 0.948 125 Q CA -0.519 55.398 55.803 0.190 0.000 0.895 125 Q CB 0.520 29.316 28.738 0.096 0.000 1.218 125 Q HN 0.596 nan 8.270 nan 0.000 0.470 126 F N -0.596 119.354 119.950 0.000 0.000 2.706 126 F HA 0.253 4.780 4.527 -0.000 0.000 0.313 126 F C 1.123 176.923 175.800 0.000 0.000 1.096 126 F CA -0.080 57.920 58.000 0.000 0.000 1.219 126 F CB 0.307 39.307 39.000 -0.000 0.000 1.051 126 F HN 0.860 nan 8.300 nan 0.000 0.568 127 S N 0.731 116.144 115.700 -0.477 0.000 4.149 127 S HA -0.456 4.014 4.470 -0.000 0.000 0.536 127 S C 0.512 174.739 174.600 -0.622 0.000 1.562 127 S CA 1.681 59.603 58.200 -0.463 0.000 3.928 127 S CB -1.714 61.366 63.200 -0.199 0.000 1.486 127 S HN 0.487 nan 8.310 nan 0.000 0.455 128 K N 3.774 123.946 120.400 -0.380 0.000 2.416 128 K HA 0.414 4.734 4.320 -0.000 0.000 0.283 128 K C 0.472 176.916 176.600 -0.261 0.000 1.037 128 K CA 0.002 56.143 56.287 -0.244 0.000 0.995 128 K CB 0.618 33.068 32.500 -0.083 0.000 0.938 128 K HN 0.486 nan 8.250 nan 0.000 0.475 129 R N 0.000 120.410 120.500 -0.151 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.163 56.100 0.105 0.000 0.921 129 R CB 0.000 30.348 30.300 0.080 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535