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 3f1t_1_A DATA FIRST_RESID 4 DATA SEQUENCE NPLLERARRF LSALRHCQVL GLTVEAADEK GLTLRLPYSQ AIIGNPESGV DATA SEQUENCE VHGGAITTLX DTTCGISTVC VLPDFEICPT LDLRIDYXHP AEPHKDVYGF DATA SEQUENCE AECYRVTPNV IFTRGFAYQD DPGQPIAHVV GAFXR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.519 175.510 0.015 0.000 1.280 4 N CA 0.000 53.060 53.050 0.017 0.000 0.885 4 N CB 0.000 38.496 38.487 0.015 0.000 1.341 5 P HA 0.063 nan 4.420 nan 0.000 0.217 5 P C 1.206 178.522 177.300 0.026 0.000 1.151 5 P CA 0.901 64.011 63.100 0.017 0.000 0.828 5 P CB 0.160 31.872 31.700 0.019 0.000 0.788 6 L N -1.266 119.976 121.223 0.031 0.000 2.079 6 L HA -0.152 4.188 4.340 0.000 0.000 0.210 6 L C 2.303 179.193 176.870 0.034 0.000 1.081 6 L CA 1.414 56.277 54.840 0.038 0.000 0.752 6 L CB -1.738 40.340 42.059 0.030 0.000 0.896 6 L HN -0.035 nan 8.230 nan 0.000 0.433 7 L N -0.369 120.869 121.223 0.025 0.000 2.079 7 L HA -0.197 4.143 4.340 0.000 0.000 0.210 7 L C 2.482 179.362 176.870 0.017 0.000 1.081 7 L CA 1.764 56.616 54.840 0.021 0.000 0.752 7 L CB -0.543 41.528 42.059 0.019 0.000 0.896 7 L HN 0.347 nan 8.230 nan 0.000 0.433 8 E N -0.751 119.455 120.200 0.011 0.000 2.122 8 E HA -0.099 4.252 4.350 0.000 0.000 0.190 8 E C 2.336 178.928 176.600 -0.014 0.000 0.977 8 E CA 0.958 57.355 56.400 -0.006 0.000 0.820 8 E CB -0.071 29.619 29.700 -0.016 0.000 0.770 8 E HN 0.362 nan 8.360 nan 0.000 0.462 9 R N -0.115 120.393 120.500 0.012 0.000 2.075 9 R HA 0.009 4.349 4.340 0.000 0.000 0.232 9 R C 2.298 178.679 176.300 0.135 0.000 1.126 9 R CA 1.095 57.219 56.100 0.041 0.000 0.963 9 R CB -0.381 30.000 30.300 0.134 0.000 0.858 9 R HN 0.235 nan 8.270 nan 0.000 0.435 10 A N 1.351 124.239 122.820 0.114 0.000 1.883 10 A HA -0.192 4.128 4.320 0.000 0.000 0.217 10 A C 2.099 179.739 177.584 0.094 0.000 1.186 10 A CA 1.283 53.380 52.037 0.100 0.000 0.624 10 A CB -0.428 18.584 19.000 0.020 0.000 0.822 10 A HN 0.228 nan 8.150 nan 0.000 0.444 11 R N -1.126 119.404 120.500 0.049 0.000 2.096 11 R HA -0.080 4.260 4.340 0.000 0.000 0.235 11 R C 2.450 178.774 176.300 0.041 0.000 1.127 11 R CA 1.440 57.560 56.100 0.033 0.000 0.968 11 R CB -0.283 30.022 30.300 0.008 0.000 0.861 11 R HN 0.485 nan 8.270 nan 0.000 0.440 12 R N -0.469 120.037 120.500 0.010 0.000 2.090 12 R HA -0.082 4.258 4.340 0.000 0.000 0.228 12 R C 2.052 178.371 176.300 0.032 0.000 1.110 12 R CA 0.849 56.911 56.100 -0.063 0.000 0.973 12 R CB -0.188 29.965 30.300 -0.245 0.000 0.869 12 R HN 0.085 nan 8.270 nan 0.000 0.440 13 F N 1.329 121.304 119.950 0.042 0.000 2.046 13 F HA -0.267 4.260 4.527 0.000 0.000 0.297 13 F C 2.006 177.856 175.800 0.083 0.000 1.123 13 F CA 1.387 59.513 58.000 0.209 0.000 1.199 13 F CB -0.687 38.465 39.000 0.253 0.000 0.972 13 F HN -0.031 nan 8.300 nan 0.000 0.474 14 L N 0.423 121.854 121.223 0.347 0.000 2.012 14 L HA -0.220 4.120 4.340 0.000 0.000 0.210 14 L C 2.670 179.615 176.870 0.125 0.000 1.073 14 L CA 2.383 57.327 54.840 0.174 0.000 0.748 14 L CB -1.301 40.792 42.059 0.057 0.000 0.891 14 L HN 0.339 nan 8.230 nan 0.000 0.431 15 S N -1.191 114.562 115.700 0.089 0.000 2.507 15 S HA -0.013 4.457 4.470 0.000 0.000 0.235 15 S C 1.899 176.530 174.600 0.051 0.000 0.988 15 S CA 0.574 58.802 58.200 0.047 0.000 0.944 15 S CB -0.732 62.478 63.200 0.016 0.000 0.762 15 S HN 0.452 nan 8.310 nan 0.000 0.526 16 A N 0.440 123.308 122.820 0.081 0.000 2.167 16 A HA 0.409 4.729 4.320 0.000 0.000 0.214 16 A C 0.477 178.111 177.584 0.083 0.000 1.151 16 A CA 0.205 52.280 52.037 0.064 0.000 0.735 16 A CB -0.259 18.770 19.000 0.048 0.000 0.802 16 A HN 0.436 nan 8.150 nan 0.000 0.467 17 L N 0.156 121.445 121.223 0.109 0.000 2.264 17 L HA 0.473 4.813 4.340 0.000 0.000 0.287 17 L C 1.679 178.597 176.870 0.081 0.000 1.039 17 L CA 0.328 55.234 54.840 0.110 0.000 0.829 17 L CB 0.518 42.654 42.059 0.129 0.000 1.211 17 L HN 0.384 nan 8.230 nan 0.000 0.427 18 R N 1.795 122.346 120.500 0.085 0.000 2.070 18 R HA -0.199 4.141 4.340 0.000 0.000 0.232 18 R C 2.009 178.378 176.300 0.114 0.000 1.138 18 R CA 2.168 58.317 56.100 0.081 0.000 0.936 18 R CB -1.629 28.714 30.300 0.072 0.000 0.839 18 R HN 0.865 nan 8.270 nan 0.000 0.429 19 H N 0.351 119.439 119.070 0.029 0.000 2.390 19 H HA -0.092 4.464 4.556 0.000 0.000 0.298 19 H C 1.946 177.289 175.328 0.023 0.000 1.106 19 H CA 1.813 57.877 56.048 0.026 0.000 1.297 19 H CB -0.917 28.865 29.762 0.032 0.000 1.375 19 H HN 0.512 nan 8.280 nan 0.000 0.509 20 C N 1.058 120.306 119.300 -0.088 0.000 2.432 20 C HA -0.048 4.412 4.460 0.000 0.000 0.282 20 C C 2.565 177.512 174.990 -0.071 0.000 1.388 20 C CA 0.471 59.403 59.018 -0.143 0.000 1.777 20 C CB -0.493 27.203 27.740 -0.073 0.000 1.882 20 C HN 0.622 nan 8.230 nan 0.000 0.520 21 Q N 0.987 120.778 119.800 -0.015 0.000 2.046 21 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 21 Q C 2.508 178.502 176.000 -0.010 0.000 0.975 21 Q CA 1.346 57.147 55.803 -0.004 0.000 0.836 21 Q CB -0.946 27.802 28.738 0.017 0.000 0.896 21 Q HN 0.599 nan 8.270 nan 0.000 0.428 22 V N 1.583 121.503 119.914 0.011 0.000 2.324 22 V HA -0.254 3.866 4.120 0.000 0.000 0.250 22 V C 2.373 178.456 176.094 -0.019 0.000 1.060 22 V CA 1.633 63.944 62.300 0.019 0.000 1.042 22 V CB -0.726 31.149 31.823 0.087 0.000 0.650 22 V HN 0.249 nan 8.190 nan 0.000 0.450 23 L N 0.267 121.450 121.223 -0.067 0.000 2.492 23 L HA 0.233 4.573 4.340 0.000 0.000 0.223 23 L C 1.753 178.575 176.870 -0.080 0.000 1.132 23 L CA 0.808 55.594 54.840 -0.090 0.000 0.850 23 L CB -0.696 41.264 42.059 -0.165 0.000 0.966 23 L HN 0.583 nan 8.230 nan 0.000 0.454 24 G N 1.177 109.937 108.800 -0.066 0.000 2.273 24 G HA2 -0.283 3.677 3.960 0.000 0.000 0.280 24 G HA3 -0.283 3.677 3.960 0.000 0.000 0.280 24 G C 0.217 175.076 174.900 -0.068 0.000 1.047 24 G CA -0.166 44.898 45.100 -0.060 0.000 0.869 24 G HN 0.236 nan 8.290 nan 0.000 0.502 25 L N 0.740 121.919 121.223 -0.074 0.000 2.485 25 L HA 0.449 4.789 4.340 0.000 0.000 0.275 25 L C 1.257 178.096 176.870 -0.052 0.000 1.207 25 L CA 0.856 55.651 54.840 -0.075 0.000 0.855 25 L CB 0.557 42.567 42.059 -0.082 0.000 1.114 25 L HN 0.496 nan 8.230 nan 0.000 0.485 26 T N -0.659 113.867 114.554 -0.046 0.000 2.893 26 T HA 0.541 4.891 4.350 0.000 0.000 0.291 26 T C -0.403 174.294 174.700 -0.006 0.000 1.028 26 T CA -0.877 61.211 62.100 -0.020 0.000 0.995 26 T CB 1.774 70.637 68.868 -0.008 0.000 1.051 26 T HN 0.157 nan 8.240 nan 0.000 0.470 27 V N 3.682 123.598 119.914 0.003 0.000 2.479 27 V HA 0.189 4.309 4.120 0.000 0.000 0.281 27 V C 1.139 177.260 176.094 0.045 0.000 1.031 27 V CA -0.131 62.178 62.300 0.015 0.000 1.038 27 V CB 0.364 32.191 31.823 0.006 0.000 0.981 27 V HN 0.959 nan 8.190 nan 0.000 0.478 28 E N 3.100 123.346 120.200 0.077 0.000 2.216 28 E HA 0.350 4.700 4.350 0.000 0.000 0.192 28 E C 0.596 177.246 176.600 0.083 0.000 0.973 28 E CA 0.914 57.376 56.400 0.105 0.000 0.851 28 E CB 0.844 30.651 29.700 0.179 0.000 0.804 28 E HN 0.812 nan 8.360 nan 0.000 0.477 29 A N -0.009 122.858 122.820 0.079 0.000 2.605 29 A HA 0.723 5.043 4.320 0.000 0.000 0.294 29 A C -1.617 176.002 177.584 0.058 0.000 1.062 29 A CA -0.039 52.042 52.037 0.073 0.000 0.682 29 A CB 1.688 20.746 19.000 0.096 0.000 1.278 29 A HN 0.021 nan 8.150 nan 0.000 0.410 30 A N 1.961 124.810 122.820 0.048 0.000 2.768 30 A HA 0.618 4.938 4.320 0.000 0.000 0.298 30 A C -1.191 176.414 177.584 0.036 0.000 1.159 30 A CA -0.466 51.588 52.037 0.028 0.000 0.783 30 A CB 0.386 19.392 19.000 0.010 0.000 1.333 30 A HN 0.649 nan 8.150 nan 0.000 0.412 31 D N 1.043 121.474 120.400 0.052 0.000 2.539 31 D HA 0.541 5.181 4.640 0.000 0.000 0.280 31 D C 1.557 177.882 176.300 0.042 0.000 1.208 31 D CA 0.406 54.440 54.000 0.056 0.000 1.088 31 D CB 0.555 41.405 40.800 0.084 0.000 1.149 31 D HN 0.561 nan 8.370 nan 0.000 0.596 32 E N -0.292 119.935 120.200 0.046 0.000 2.502 32 E HA -0.059 4.291 4.350 0.000 0.000 0.194 32 E C 1.333 177.971 176.600 0.063 0.000 1.062 32 E CA 0.798 57.224 56.400 0.043 0.000 0.867 32 E CB -0.475 29.249 29.700 0.039 0.000 0.888 32 E HN 0.262 nan 8.360 nan 0.000 0.510 33 K N -1.341 119.114 120.400 0.091 0.000 2.356 33 K HA 0.391 4.711 4.320 0.000 0.000 0.195 33 K C 0.962 177.688 176.600 0.210 0.000 1.037 33 K CA 0.441 56.819 56.287 0.152 0.000 1.014 33 K CB 0.939 33.536 32.500 0.162 0.000 0.815 33 K HN 0.417 nan 8.250 nan 0.000 0.507 34 G N 0.785 109.642 108.800 0.095 0.000 2.340 34 G HA2 0.089 4.049 3.960 0.000 0.000 0.282 34 G HA3 0.089 4.049 3.960 0.000 0.000 0.282 34 G C -2.402 172.391 174.900 -0.178 0.000 1.312 34 G CA -0.981 44.039 45.100 -0.134 0.000 0.942 34 G HN 0.008 nan 8.290 nan 0.000 0.495 35 L N 0.070 121.011 121.223 -0.470 0.000 2.386 35 L HA 0.871 5.211 4.340 0.000 0.000 0.271 35 L C -0.177 176.560 176.870 -0.221 0.000 0.993 35 L CA -0.221 54.463 54.840 -0.260 0.000 0.819 35 L CB 2.413 44.318 42.059 -0.256 0.000 1.294 35 L HN 0.772 nan 8.230 nan 0.000 0.414 36 T N 5.330 119.896 114.554 0.019 0.000 2.807 36 T HA 0.711 5.061 4.350 0.000 0.000 0.279 36 T C -0.871 173.873 174.700 0.074 0.000 0.993 36 T CA -0.323 61.855 62.100 0.130 0.000 0.970 36 T CB 1.297 70.326 68.868 0.267 0.000 0.950 36 T HN 0.305 nan 8.240 nan 0.000 0.441 37 L N 2.273 123.530 121.223 0.057 0.000 2.323 37 L HA 0.689 5.029 4.340 0.000 0.000 0.265 37 L C 0.029 176.918 176.870 0.032 0.000 1.012 37 L CA -0.825 54.026 54.840 0.019 0.000 0.820 37 L CB 1.864 43.890 42.059 -0.055 0.000 1.334 37 L HN 0.515 nan 8.230 nan 0.000 0.427 38 R N 1.548 122.021 120.500 -0.044 0.000 2.513 38 R HA 0.668 5.008 4.340 0.000 0.000 0.301 38 R C -1.726 174.444 176.300 -0.216 0.000 0.968 38 R CA -0.742 55.222 56.100 -0.226 0.000 0.872 38 R CB 1.385 31.555 30.300 -0.217 0.000 1.177 38 R HN 0.525 nan 8.270 nan 0.000 0.444 39 L N 6.964 128.027 121.223 -0.267 0.000 2.262 39 L HA 0.542 4.883 4.340 0.000 0.000 0.288 39 L C -2.384 174.382 176.870 -0.173 0.000 1.035 39 L CA -2.091 52.642 54.840 -0.178 0.000 0.820 39 L CB 1.302 43.283 42.059 -0.129 0.000 1.204 39 L HN 0.540 nan 8.230 nan 0.000 0.424 40 P HA 0.042 nan 4.420 nan 0.000 0.271 40 P C -0.123 177.111 177.300 -0.111 0.000 1.226 40 P CA -0.015 63.005 63.100 -0.133 0.000 0.765 40 P CB 0.269 31.876 31.700 -0.156 0.000 0.835 41 Y N 2.091 122.354 120.300 -0.062 0.000 2.315 41 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 41 Y C 1.887 177.776 175.900 -0.018 0.000 1.154 41 Y CA 1.650 59.727 58.100 -0.038 0.000 1.229 41 Y CB -1.707 36.739 38.460 -0.022 0.000 0.980 41 Y HN 0.285 nan 8.280 nan 0.000 0.540 42 S N -1.003 114.301 115.700 -0.661 0.000 2.461 42 S HA -0.106 4.364 4.470 0.000 0.000 0.228 42 S C 1.496 175.988 174.600 -0.181 0.000 1.005 42 S CA 0.604 58.524 58.200 -0.466 0.000 0.942 42 S CB -0.236 62.619 63.200 -0.576 0.000 0.776 42 S HN 0.441 nan 8.310 nan 0.000 0.514 43 Q N 0.906 120.618 119.800 -0.147 0.000 2.403 43 Q HA 0.417 4.757 4.340 0.000 0.000 0.203 43 Q C 0.846 176.829 176.000 -0.029 0.000 0.932 43 Q CA 0.679 56.435 55.803 -0.079 0.000 0.945 43 Q CB 0.272 28.961 28.738 -0.081 0.000 1.045 43 Q HN 0.721 nan 8.270 nan 0.000 0.511 44 A N 0.111 122.927 122.820 -0.007 0.000 2.676 44 A HA 0.297 4.617 4.320 0.000 0.000 0.258 44 A C -0.080 177.549 177.584 0.076 0.000 0.898 44 A CA -0.415 51.648 52.037 0.044 0.000 1.087 44 A CB 0.383 19.409 19.000 0.044 0.000 1.214 44 A HN 0.049 nan 8.150 nan 0.000 0.474 45 I N 0.933 121.535 120.570 0.054 0.000 2.529 45 I HA 0.221 4.391 4.170 0.000 0.000 0.284 45 I C 0.059 176.201 176.117 0.041 0.000 1.082 45 I CA 0.101 61.437 61.300 0.059 0.000 1.406 45 I CB 1.232 39.262 38.000 0.051 0.000 1.405 45 I HN 0.371 nan 8.210 nan 0.000 0.548 46 I N 5.264 125.862 120.570 0.047 0.000 2.339 46 I HA 0.558 4.728 4.170 0.000 0.000 0.290 46 I C 0.548 176.667 176.117 0.003 0.000 0.994 46 I CA 0.421 61.724 61.300 0.004 0.000 1.191 46 I CB 0.789 38.805 38.000 0.026 0.000 1.343 46 I HN 0.853 nan 8.210 nan 0.000 0.458 47 G N 6.210 115.003 108.800 -0.011 0.000 2.481 47 G HA2 -0.288 3.672 3.960 0.000 0.000 0.230 47 G HA3 -0.288 3.672 3.960 0.000 0.000 0.230 47 G C -0.440 174.463 174.900 0.006 0.000 1.210 47 G CA -0.248 44.849 45.100 -0.004 0.000 0.936 47 G HN 0.800 nan 8.290 nan 0.000 0.583 48 N N 2.660 121.367 118.700 0.011 0.000 2.440 48 N HA 0.318 5.058 4.740 0.000 0.000 0.265 48 N C -0.315 175.217 175.510 0.035 0.000 1.239 48 N CA -1.031 52.033 53.050 0.022 0.000 0.909 48 N CB 1.239 39.741 38.487 0.025 0.000 1.066 48 N HN 0.223 nan 8.380 nan 0.000 0.474 49 P HA -0.163 nan 4.420 nan 0.000 0.220 49 P C 0.912 178.291 177.300 0.132 0.000 1.148 49 P CA 0.901 64.050 63.100 0.081 0.000 0.803 49 P CB 0.359 32.100 31.700 0.069 0.000 0.782 50 E N 0.773 121.039 120.200 0.111 0.000 2.049 50 E HA -0.110 4.240 4.350 0.000 0.000 0.198 50 E C 0.373 177.099 176.600 0.210 0.000 1.007 50 E CA 0.925 57.413 56.400 0.147 0.000 0.809 50 E CB -0.173 29.581 29.700 0.090 0.000 0.749 50 E HN 0.190 nan 8.360 nan 0.000 0.450 51 S N -0.953 114.805 115.700 0.096 0.000 2.589 51 S HA 0.227 4.697 4.470 0.000 0.000 0.265 51 S C 0.841 175.304 174.600 -0.229 0.000 1.342 51 S CA -0.191 58.013 58.200 0.006 0.000 1.005 51 S CB 1.425 64.618 63.200 -0.012 0.000 0.909 51 S HN 0.422 nan 8.310 nan 0.000 0.555 52 G N -0.083 108.392 108.800 -0.541 0.000 3.233 52 G HA2 0.294 4.254 3.960 0.000 0.000 0.227 52 G HA3 0.294 4.254 3.960 0.000 0.000 0.227 52 G C -0.005 174.687 174.900 -0.347 0.000 1.175 52 G CA -0.294 44.218 45.100 -0.979 0.000 0.781 52 G HN 0.507 nan 8.290 nan 0.000 0.542 53 V N 1.870 121.689 119.914 -0.159 0.000 2.427 53 V HA 0.181 4.301 4.120 0.000 0.000 0.268 53 V C 0.287 176.385 176.094 0.008 0.000 1.046 53 V CA -0.664 61.598 62.300 -0.063 0.000 0.970 53 V CB 1.136 32.940 31.823 -0.032 0.000 1.001 53 V HN -0.014 nan 8.190 nan 0.000 0.476 54 V N 5.054 124.980 119.914 0.021 0.000 2.498 54 V HA 0.166 4.286 4.120 0.000 0.000 0.279 54 V C 0.661 176.801 176.094 0.077 0.000 1.048 54 V CA -0.564 61.775 62.300 0.065 0.000 0.967 54 V CB 0.787 32.644 31.823 0.056 0.000 0.988 54 V HN 0.858 nan 8.190 nan 0.000 0.473 55 H N 3.399 122.471 119.070 0.005 0.000 3.004 55 H HA 0.006 4.562 4.556 0.000 0.000 0.316 55 H C 1.402 176.727 175.328 -0.004 0.000 1.014 55 H CA 0.476 56.522 56.048 -0.004 0.000 1.454 55 H CB 1.276 31.044 29.762 0.011 0.000 1.472 55 H HN 0.859 nan 8.280 nan 0.000 0.571 56 G N 3.386 111.892 108.800 -0.491 0.000 2.450 56 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 56 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 56 G C 1.656 176.317 174.900 -0.397 0.000 1.130 56 G CA 0.556 45.395 45.100 -0.435 0.000 0.760 56 G HN 0.733 nan 8.290 nan 0.000 0.557 57 G N 0.697 109.010 108.800 -0.813 0.000 2.443 57 G HA2 0.133 4.093 3.960 0.000 0.000 0.219 57 G HA3 0.133 4.093 3.960 0.000 0.000 0.219 57 G C 1.903 176.816 174.900 0.022 0.000 1.131 57 G CA 1.341 46.280 45.100 -0.268 0.000 0.775 57 G HN 0.604 nan 8.290 nan 0.000 0.547 58 A N 0.943 123.784 122.820 0.036 0.000 1.897 58 A HA 0.140 4.460 4.320 0.000 0.000 0.215 58 A C 2.336 179.933 177.584 0.022 0.000 1.181 58 A CA 0.965 53.039 52.037 0.063 0.000 0.620 58 A CB -0.295 18.749 19.000 0.073 0.000 0.821 58 A HN 0.336 nan 8.150 nan 0.000 0.443 59 I N -0.220 120.368 120.570 0.029 0.000 2.208 59 I HA -0.250 3.920 4.170 0.000 0.000 0.245 59 I C 2.544 178.705 176.117 0.074 0.000 1.097 59 I CA 1.754 63.091 61.300 0.061 0.000 1.363 59 I CB -0.774 37.312 38.000 0.144 0.000 1.051 59 I HN 0.243 nan 8.210 nan 0.000 0.413 60 T N 0.153 114.775 114.554 0.113 0.000 2.708 60 T HA -0.170 4.180 4.350 0.000 0.000 0.266 60 T C 1.927 176.665 174.700 0.063 0.000 1.037 60 T CA 2.115 64.278 62.100 0.105 0.000 1.146 60 T CB -0.385 68.557 68.868 0.124 0.000 0.865 60 T HN 0.384 nan 8.240 nan 0.000 0.435 61 T N 2.321 116.910 114.554 0.059 0.000 2.720 61 T HA -0.039 4.311 4.350 0.000 0.000 0.268 61 T C 1.027 175.717 174.700 -0.017 0.000 1.037 61 T CA 0.550 62.668 62.100 0.031 0.000 1.144 61 T CB -0.547 68.314 68.868 -0.012 0.000 0.864 61 T HN 0.213 nan 8.240 nan 0.000 0.444 65 T N -0.374 114.154 114.554 -0.043 0.000 2.777 65 T HA -0.040 4.310 4.350 0.000 0.000 0.266 65 T C 1.649 176.205 174.700 -0.239 0.000 1.040 65 T CA 2.148 64.167 62.100 -0.135 0.000 1.141 65 T CB -0.508 68.292 68.868 -0.113 0.000 0.868 65 T HN 0.201 nan 8.240 nan 0.000 0.444 66 T N 1.597 116.041 114.554 -0.183 0.000 2.652 66 T HA -0.149 4.201 4.350 0.000 0.000 0.267 66 T C 2.351 176.887 174.700 -0.273 0.000 1.039 66 T CA 1.349 63.316 62.100 -0.222 0.000 1.153 66 T CB -0.850 67.916 68.868 -0.170 0.000 0.863 66 T HN 0.433 nan 8.240 nan 0.000 0.428 67 C N 1.394 120.581 119.300 -0.190 0.000 2.393 67 C HA -0.055 4.405 4.460 0.000 0.000 0.276 67 C C 3.120 177.796 174.990 -0.524 0.000 1.215 67 C CA 0.678 59.588 59.018 -0.180 0.000 1.743 67 C CB -1.625 26.189 27.740 0.122 0.000 2.044 67 C HN 0.758 nan 8.230 nan 0.000 0.464 68 G N 0.145 108.592 108.800 -0.590 0.000 2.440 68 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 68 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 68 G C 1.416 175.790 174.900 -0.876 0.000 1.154 68 G CA 0.987 45.538 45.100 -0.916 0.000 0.767 68 G HN 0.591 nan 8.290 nan 0.000 0.552 69 I N 1.658 121.723 120.570 -0.842 0.000 2.876 69 I HA -0.083 4.087 4.170 0.000 0.000 0.264 69 I C 2.908 178.744 176.117 -0.469 0.000 1.204 69 I CA 1.024 61.779 61.300 -0.909 0.000 1.485 69 I CB -0.053 37.473 38.000 -0.791 0.000 1.103 69 I HN 0.307 nan 8.210 nan 0.000 0.446 70 S N 0.413 115.869 115.700 -0.408 0.000 2.469 70 S HA -0.175 4.295 4.470 0.000 0.000 0.238 70 S C 2.079 176.545 174.600 -0.224 0.000 0.998 70 S CA 1.396 59.421 58.200 -0.291 0.000 0.957 70 S CB -1.121 61.896 63.200 -0.304 0.000 0.764 70 S HN 0.596 nan 8.310 nan 0.000 0.514 71 T N 0.747 115.140 114.554 -0.269 0.000 2.897 71 T HA -0.103 4.247 4.350 0.000 0.000 0.271 71 T C 1.793 176.438 174.700 -0.092 0.000 1.084 71 T CA 1.176 63.166 62.100 -0.182 0.000 1.123 71 T CB -1.198 67.539 68.868 -0.218 0.000 0.865 71 T HN 0.753 nan 8.240 nan 0.000 0.496 72 V N -0.890 118.987 119.914 -0.062 0.000 3.141 72 V HA 0.060 4.180 4.120 0.000 0.000 0.265 72 V C 2.262 178.360 176.094 0.006 0.000 1.126 72 V CA 0.521 62.833 62.300 0.019 0.000 1.141 72 V CB -1.712 30.177 31.823 0.109 0.000 0.743 72 V HN 0.654 nan 8.190 nan 0.000 0.492 73 C N 0.199 119.481 119.300 -0.030 0.000 2.576 73 C HA 0.312 4.772 4.460 0.000 0.000 0.267 73 C C 2.168 177.155 174.990 -0.006 0.000 1.364 73 C CA 0.722 59.730 59.018 -0.017 0.000 1.723 73 C CB -1.146 26.573 27.740 -0.035 0.000 1.778 73 C HN 0.727 nan 8.230 nan 0.000 0.572 74 V N -3.909 115.998 119.914 -0.012 0.000 3.368 74 V HA 0.349 4.469 4.120 0.000 0.000 0.255 74 V C 0.331 176.423 176.094 -0.003 0.000 1.466 74 V CA 0.150 62.448 62.300 -0.004 0.000 1.095 74 V CB -0.489 31.329 31.823 -0.009 0.000 0.899 74 V HN 0.259 nan 8.190 nan 0.000 0.440 75 L N 3.619 124.836 121.223 -0.010 0.000 2.369 75 L HA 0.326 4.666 4.340 0.000 0.000 0.279 75 L C -0.909 175.971 176.870 0.016 0.000 1.108 75 L CA -1.222 53.614 54.840 -0.007 0.000 0.852 75 L CB 0.938 42.979 42.059 -0.030 0.000 1.169 75 L HN 0.152 nan 8.230 nan 0.000 0.452 76 P HA -0.103 nan 4.420 nan 0.000 0.217 76 P C 0.301 177.629 177.300 0.047 0.000 1.151 76 P CA 0.896 64.014 63.100 0.031 0.000 0.828 76 P CB 0.315 32.029 31.700 0.022 0.000 0.788 77 D N -0.725 119.699 120.400 0.041 0.000 2.348 77 D HA 0.166 4.806 4.640 0.000 0.000 0.249 77 D C -0.839 175.515 176.300 0.091 0.000 1.110 77 D CA -0.807 53.232 54.000 0.065 0.000 0.967 77 D CB 0.589 41.411 40.800 0.038 0.000 1.139 77 D HN -0.155 nan 8.370 nan 0.000 0.466 78 F N 1.718 121.660 119.950 -0.013 0.000 2.391 78 F HA 0.287 4.814 4.527 0.000 0.000 0.359 78 F C -0.191 175.578 175.800 -0.051 0.000 1.122 78 F CA -0.342 57.646 58.000 -0.021 0.000 1.120 78 F CB 0.404 39.389 39.000 -0.025 0.000 1.142 78 F HN 0.275 nan 8.300 nan 0.000 0.483 79 E N 5.293 124.974 120.200 -0.864 0.000 2.408 79 E HA 0.517 4.867 4.350 0.000 0.000 0.275 79 E C -1.605 174.480 176.600 -0.859 0.000 0.935 79 E CA -1.089 54.855 56.400 -0.760 0.000 0.775 79 E CB 2.267 31.776 29.700 -0.318 0.000 1.277 79 E HN 0.561 nan 8.360 nan 0.000 0.455 80 I N 1.372 121.555 120.570 -0.645 0.000 2.312 80 I HA 0.225 4.395 4.170 0.000 0.000 0.290 80 I C -0.686 175.332 176.117 -0.165 0.000 1.008 80 I CA -0.735 60.278 61.300 -0.479 0.000 1.226 80 I CB 1.025 38.728 38.000 -0.495 0.000 1.371 80 I HN 0.530 nan 8.210 nan 0.000 0.468 81 C N 8.155 127.435 119.300 -0.033 0.000 2.281 81 C HA 0.357 4.817 4.460 0.000 0.000 0.336 81 C C -1.785 173.306 174.990 0.167 0.000 1.217 81 C CA -1.369 57.670 59.018 0.036 0.000 1.730 81 C CB -0.651 27.110 27.740 0.034 0.000 2.338 81 C HN 0.501 nan 8.230 nan 0.000 0.521 82 P HA 0.111 nan 4.420 nan 0.000 0.269 82 P C 0.000 177.405 177.300 0.174 0.000 1.217 82 P CA 0.276 63.452 63.100 0.127 0.000 0.783 82 P CB 0.334 32.059 31.700 0.043 0.000 0.898 83 T N 2.275 116.890 114.554 0.101 0.000 2.832 83 T HA 0.207 4.558 4.350 0.000 0.000 0.296 83 T C 1.341 175.914 174.700 -0.211 0.000 0.968 83 T CA -0.129 61.884 62.100 -0.146 0.000 1.107 83 T CB 0.185 68.992 68.868 -0.101 0.000 0.916 83 T HN 0.236 nan 8.240 nan 0.000 0.517 84 L N 1.555 122.562 121.223 -0.360 0.000 2.286 84 L HA 0.363 4.703 4.340 0.000 0.000 0.203 84 L C 0.595 177.327 176.870 -0.230 0.000 1.068 84 L CA 0.604 55.296 54.840 -0.247 0.000 0.811 84 L CB 0.287 42.195 42.059 -0.251 0.000 0.989 84 L HN 0.570 nan 8.230 nan 0.000 0.467 85 D N -0.465 119.743 120.400 -0.321 0.000 2.736 85 D HA 0.571 5.211 4.640 0.000 0.000 0.223 85 D C -1.602 174.554 176.300 -0.240 0.000 1.231 85 D CA -0.330 53.546 54.000 -0.207 0.000 0.818 85 D CB 3.536 44.258 40.800 -0.130 0.000 1.587 85 D HN -0.248 nan 8.370 nan 0.000 0.463 86 L N 1.690 122.839 121.223 -0.124 0.000 2.543 86 L HA 0.394 4.734 4.340 0.000 0.000 0.265 86 L C -1.564 175.300 176.870 -0.011 0.000 0.945 86 L CA -0.392 54.402 54.840 -0.076 0.000 0.869 86 L CB 1.830 43.847 42.059 -0.070 0.000 1.294 86 L HN 0.489 nan 8.230 nan 0.000 0.405 87 R N 4.896 125.407 120.500 0.018 0.000 2.534 87 R HA 0.874 5.214 4.340 0.000 0.000 0.301 87 R C -1.665 174.661 176.300 0.044 0.000 0.961 87 R CA -0.730 55.392 56.100 0.036 0.000 0.871 87 R CB 1.673 31.998 30.300 0.041 0.000 1.170 87 R HN 0.571 nan 8.270 nan 0.000 0.446 88 I N 2.583 123.178 120.570 0.042 0.000 2.436 88 I HA 0.316 4.486 4.170 0.000 0.000 0.289 88 I C -1.191 174.938 176.117 0.020 0.000 1.010 88 I CA -0.881 60.423 61.300 0.007 0.000 1.098 88 I CB 2.290 40.293 38.000 0.005 0.000 1.266 88 I HN 0.716 nan 8.210 nan 0.000 0.434 89 D N 5.337 125.725 120.400 -0.020 0.000 2.549 89 D HA 0.411 5.052 4.640 0.000 0.000 0.251 89 D C -0.878 175.383 176.300 -0.065 0.000 1.153 89 D CA -0.321 53.700 54.000 0.035 0.000 0.861 89 D CB 1.516 42.364 40.800 0.080 0.000 1.207 89 D HN 0.227 nan 8.370 nan 0.000 0.543 93 P HA 0.281 nan 4.420 nan 0.000 0.272 93 P C -0.014 177.428 177.300 0.237 0.000 1.230 93 P CA -0.294 62.907 63.100 0.168 0.000 0.788 93 P CB 0.622 32.380 31.700 0.097 0.000 0.949 94 A N 1.740 124.639 122.820 0.132 0.000 2.386 94 A HA 0.142 4.462 4.320 0.000 0.000 0.248 94 A C 0.314 177.950 177.584 0.088 0.000 1.082 94 A CA -0.350 51.759 52.037 0.120 0.000 0.789 94 A CB -0.322 18.720 19.000 0.070 0.000 1.025 94 A HN 0.584 nan 8.150 nan 0.000 0.490 95 E N 1.933 122.180 120.200 0.078 0.000 2.354 95 E HA 0.288 4.638 4.350 0.000 0.000 0.269 95 E C -2.269 174.309 176.600 -0.036 0.000 1.036 95 E CA -1.522 54.894 56.400 0.026 0.000 0.876 95 E CB 0.560 30.281 29.700 0.035 0.000 1.009 95 E HN 0.474 nan 8.360 nan 0.000 0.416 96 P HA 0.099 nan 4.420 nan 0.000 0.282 96 P C -0.861 176.266 177.300 -0.289 0.000 1.249 96 P CA -0.083 62.882 63.100 -0.226 0.000 0.806 96 P CB 0.597 32.146 31.700 -0.252 0.000 0.984 97 H N -1.798 116.987 119.070 -0.475 0.000 3.257 97 H HA -0.103 4.453 4.556 0.000 0.000 0.222 97 H C -0.317 174.436 175.328 -0.957 0.000 1.143 97 H CA 0.853 56.276 56.048 -1.042 0.000 1.152 97 H CB -1.435 28.016 29.762 -0.518 0.000 1.188 97 H HN 0.439 nan 8.280 nan 0.000 0.315 98 K N 1.466 121.621 120.400 -0.408 0.000 2.376 98 K HA 0.213 4.533 4.320 0.000 0.000 0.257 98 K C -0.662 175.964 176.600 0.044 0.000 0.939 98 K CA -1.039 55.188 56.287 -0.100 0.000 0.809 98 K CB 1.796 34.289 32.500 -0.012 0.000 1.121 98 K HN 0.046 nan 8.250 nan 0.000 0.425 99 D N 1.437 121.915 120.400 0.129 0.000 2.478 99 D HA -0.011 4.629 4.640 0.000 0.000 0.234 99 D C -0.356 175.842 176.300 -0.171 0.000 1.154 99 D CA 0.323 54.307 54.000 -0.026 0.000 0.874 99 D CB 0.698 41.391 40.800 -0.179 0.000 1.198 99 D HN 0.011 nan 8.370 nan 0.000 0.455 100 V N 2.902 122.662 119.914 -0.256 0.000 2.417 100 V HA 0.257 4.377 4.120 0.000 0.000 0.291 100 V C -0.529 175.298 176.094 -0.445 0.000 1.024 100 V CA -0.721 61.435 62.300 -0.239 0.000 0.861 100 V CB 0.589 32.352 31.823 -0.100 0.000 0.985 100 V HN 0.350 nan 8.190 nan 0.000 0.436 101 Y N 2.028 122.116 120.300 -0.352 0.000 2.387 101 Y HA 0.717 5.267 4.550 0.000 0.000 0.330 101 Y C 0.857 176.540 175.900 -0.362 0.000 1.133 101 Y CA -0.373 57.470 58.100 -0.428 0.000 1.152 101 Y CB 1.864 39.898 38.460 -0.710 0.000 1.215 101 Y HN 0.704 nan 8.280 nan 0.000 0.466 102 G N 2.088 110.881 108.800 -0.012 0.000 2.461 102 G HA2 0.529 4.489 3.960 0.000 0.000 0.323 102 G HA3 0.529 4.489 3.960 0.000 0.000 0.323 102 G C -2.180 172.773 174.900 0.088 0.000 1.229 102 G CA -0.513 44.598 45.100 0.018 0.000 0.941 102 G HN 0.479 nan 8.290 nan 0.000 0.477 103 F N 2.269 122.109 119.950 -0.184 0.000 2.507 103 F HA 0.762 5.290 4.527 -0.000 0.000 0.325 103 F C -0.027 175.548 175.800 -0.375 0.000 1.116 103 F CA -0.668 57.156 58.000 -0.294 0.000 0.930 103 F CB 1.974 40.717 39.000 -0.428 0.000 1.146 103 F HN 0.727 nan 8.300 nan 0.000 0.447 104 A N 4.510 126.763 122.820 -0.945 0.000 2.479 104 A HA 0.763 5.083 4.320 0.000 0.000 0.296 104 A C -1.447 175.633 177.584 -0.841 0.000 1.121 104 A CA -0.638 51.001 52.037 -0.664 0.000 0.743 104 A CB 1.778 20.576 19.000 -0.338 0.000 1.323 104 A HN 0.785 nan 8.150 nan 0.000 0.415 105 E N 0.722 120.723 120.200 -0.331 0.000 2.404 105 E HA 0.341 4.691 4.350 0.000 0.000 0.298 105 E C -1.417 175.221 176.600 0.064 0.000 0.908 105 E CA -0.590 55.729 56.400 -0.136 0.000 0.808 105 E CB 0.908 30.656 29.700 0.080 0.000 1.380 105 E HN 0.776 nan 8.360 nan 0.000 0.392 106 C N 4.388 123.697 119.300 0.014 0.000 2.590 106 C HA 0.006 4.466 4.460 0.000 0.000 0.411 106 C C 1.007 176.072 174.990 0.125 0.000 1.420 106 C CA 0.050 59.089 59.018 0.035 0.000 1.643 106 C CB -1.472 26.255 27.740 -0.021 0.000 2.528 106 C HN 0.792 nan 8.230 nan 0.000 0.606 107 Y N 0.330 120.691 120.300 0.101 0.000 2.453 107 Y HA 0.455 5.005 4.550 0.000 0.000 0.247 107 Y C 0.628 176.574 175.900 0.076 0.000 1.124 107 Y CA -0.514 57.636 58.100 0.083 0.000 1.243 107 Y CB 0.077 38.583 38.460 0.078 0.000 1.213 107 Y HN 0.609 nan 8.280 nan 0.000 0.523 108 R N 0.990 121.354 120.500 -0.226 0.000 2.594 108 R HA 0.640 4.980 4.340 0.000 0.000 0.265 108 R C -2.479 173.842 176.300 0.034 0.000 1.070 108 R CA -0.693 55.355 56.100 -0.087 0.000 0.909 108 R CB 2.444 32.618 30.300 -0.209 0.000 1.243 108 R HN 0.000 nan 8.270 nan 0.000 0.455 109 V N 2.795 122.742 119.914 0.055 0.000 2.525 109 V HA 0.451 4.571 4.120 0.000 0.000 0.299 109 V C 0.114 176.252 176.094 0.073 0.000 1.034 109 V CA -0.706 61.634 62.300 0.067 0.000 0.863 109 V CB 1.619 33.459 31.823 0.029 0.000 0.999 109 V HN 0.973 nan 8.190 nan 0.000 0.423 110 T N 1.878 116.490 114.554 0.097 0.000 2.938 110 T HA 0.567 4.917 4.350 0.000 0.000 0.285 110 T C -1.906 172.820 174.700 0.043 0.000 1.028 110 T CA -2.057 60.088 62.100 0.075 0.000 1.005 110 T CB 1.992 70.928 68.868 0.113 0.000 1.157 110 T HN 0.329 nan 8.240 nan 0.000 0.550 111 P HA -0.092 nan 4.420 nan 0.000 0.218 111 P C 0.912 178.218 177.300 0.009 0.000 1.152 111 P CA 1.410 64.520 63.100 0.017 0.000 0.857 111 P CB 0.042 31.752 31.700 0.016 0.000 0.787 112 N N -2.300 116.406 118.700 0.011 0.000 2.145 112 N HA 0.128 4.868 4.740 0.000 0.000 0.219 112 N C -0.616 174.877 175.510 -0.029 0.000 1.266 112 N CA 0.106 53.152 53.050 -0.007 0.000 0.902 112 N CB 1.614 40.097 38.487 -0.005 0.000 1.078 112 N HN -0.055 nan 8.380 nan 0.000 0.513 113 V N 1.822 121.720 119.914 -0.027 0.000 2.876 113 V HA 0.546 4.666 4.120 0.000 0.000 0.312 113 V C -0.712 175.309 176.094 -0.122 0.000 1.085 113 V CA -0.654 61.570 62.300 -0.126 0.000 0.945 113 V CB 2.776 34.484 31.823 -0.192 0.000 1.017 113 V HN -0.033 nan 8.190 nan 0.000 0.428 114 I N 3.444 123.879 120.570 -0.226 0.000 2.447 114 I HA 0.510 4.680 4.170 0.000 0.000 0.287 114 I C -1.305 174.650 176.117 -0.271 0.000 1.023 114 I CA -0.189 61.038 61.300 -0.123 0.000 1.083 114 I CB 1.791 39.767 38.000 -0.039 0.000 1.245 114 I HN 0.400 nan 8.210 nan 0.000 0.434 115 F N 3.711 123.516 119.950 -0.241 0.000 2.420 115 F HA 0.613 5.140 4.527 0.000 0.000 0.342 115 F C 0.590 176.081 175.800 -0.516 0.000 1.113 115 F CA -0.548 57.202 58.000 -0.417 0.000 1.059 115 F CB 1.902 40.444 39.000 -0.765 0.000 1.128 115 F HN 0.253 nan 8.300 nan 0.000 0.475 116 T N 3.531 118.136 114.554 0.084 0.000 2.903 116 T HA 0.654 5.004 4.350 0.000 0.000 0.299 116 T C -1.357 173.611 174.700 0.446 0.000 1.093 116 T CA -0.709 61.533 62.100 0.236 0.000 1.002 116 T CB 1.471 70.429 68.868 0.150 0.000 1.127 116 T HN 0.766 nan 8.240 nan 0.000 0.488 117 R N 1.533 122.256 120.500 0.373 0.000 2.651 117 R HA 0.714 5.054 4.340 0.000 0.000 0.278 117 R C -0.703 175.690 176.300 0.155 0.000 1.010 117 R CA -0.467 55.795 56.100 0.270 0.000 0.896 117 R CB 1.702 32.124 30.300 0.204 0.000 1.211 117 R HN 0.894 nan 8.270 nan 0.000 0.456 118 G N 1.821 110.705 108.800 0.140 0.000 2.706 118 G HA2 0.646 4.606 3.960 0.000 0.000 0.307 118 G HA3 0.646 4.606 3.960 0.000 0.000 0.307 118 G C -1.744 173.247 174.900 0.152 0.000 1.307 118 G CA -0.656 44.454 45.100 0.017 0.000 0.790 118 G HN 0.478 nan 8.290 nan 0.000 0.503 119 F N -2.160 117.905 119.950 0.192 0.000 2.713 119 F HA 0.878 5.405 4.527 0.000 0.000 0.311 119 F C -0.199 175.681 175.800 0.133 0.000 1.141 119 F CA -1.546 56.504 58.000 0.082 0.000 0.939 119 F CB 1.313 40.327 39.000 0.023 0.000 1.325 119 F HN 0.880 nan 8.300 nan 0.000 0.453 120 A N 1.369 124.339 122.820 0.251 0.000 2.312 120 A HA 0.860 5.180 4.320 0.000 0.000 0.326 120 A C -1.537 176.262 177.584 0.360 0.000 1.172 120 A CA -0.583 51.574 52.037 0.201 0.000 0.821 120 A CB 0.523 19.531 19.000 0.015 0.000 1.166 120 A HN 1.260 nan 8.150 nan 0.000 0.493 121 Y N -1.454 118.987 120.300 0.235 0.000 2.689 121 Y HA 0.693 5.243 4.550 0.000 0.000 0.333 121 Y C 0.292 176.338 175.900 0.244 0.000 1.190 121 Y CA -0.835 57.391 58.100 0.209 0.000 1.063 121 Y CB 0.963 39.561 38.460 0.230 0.000 1.294 121 Y HN 0.541 nan 8.280 nan 0.000 0.466 122 Q N -0.171 119.811 119.800 0.302 0.000 2.579 122 Q HA 0.106 4.446 4.340 0.000 0.000 0.198 122 Q C 0.469 176.660 176.000 0.318 0.000 0.769 122 Q CA 0.403 56.353 55.803 0.245 0.000 0.861 122 Q CB 0.510 29.352 28.738 0.174 0.000 1.227 122 Q HN 0.798 nan 8.270 nan 0.000 0.615 123 D N 1.019 121.575 120.400 0.261 0.000 2.255 123 D HA 0.006 4.646 4.640 0.000 0.000 0.224 123 D C 0.079 176.484 176.300 0.176 0.000 0.997 123 D CA 1.380 55.491 54.000 0.185 0.000 0.906 123 D CB -0.205 40.662 40.800 0.111 0.000 1.047 123 D HN 0.306 nan 8.370 nan 0.000 0.458 124 D N 0.882 121.359 120.400 0.129 0.000 2.362 124 D HA 0.327 4.967 4.640 0.000 0.000 0.247 124 D C -2.272 173.984 176.300 -0.073 0.000 1.050 124 D CA -1.678 52.330 54.000 0.013 0.000 0.839 124 D CB 1.713 42.495 40.800 -0.030 0.000 1.283 124 D HN -0.225 nan 8.370 nan 0.000 0.477 125 P HA -0.002 nan 4.420 nan 0.000 0.227 125 P C 1.749 178.766 177.300 -0.471 0.000 1.145 125 P CA 1.275 63.980 63.100 -0.658 0.000 0.769 125 P CB 0.199 31.472 31.700 -0.711 0.000 0.769 126 G N -0.706 107.939 108.800 -0.258 0.000 2.402 126 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 126 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 126 G C 0.860 175.678 174.900 -0.137 0.000 1.162 126 G CA 0.487 45.472 45.100 -0.191 0.000 0.777 126 G HN 0.213 nan 8.290 nan 0.000 0.539 127 Q N 1.336 121.103 119.800 -0.055 0.000 2.788 127 Q HA 0.270 4.610 4.340 0.000 0.000 0.285 127 Q C -2.528 173.547 176.000 0.124 0.000 1.063 127 Q CA -1.976 53.858 55.803 0.053 0.000 0.958 127 Q CB 1.555 30.351 28.738 0.096 0.000 1.211 127 Q HN 0.330 nan 8.270 nan 0.000 0.478 128 P HA 0.089 nan 4.420 nan 0.000 0.269 128 P C 0.953 178.106 177.300 -0.244 0.000 1.209 128 P CA -0.079 62.965 63.100 -0.093 0.000 0.776 128 P CB 1.251 32.754 31.700 -0.328 0.000 0.876 129 I N 0.692 121.117 120.570 -0.241 0.000 2.286 129 I HA -0.139 4.031 4.170 0.000 0.000 0.248 129 I C 1.221 177.091 176.117 -0.410 0.000 1.115 129 I CA 1.693 62.714 61.300 -0.466 0.000 1.392 129 I CB -0.225 37.694 38.000 -0.136 0.000 1.065 129 I HN 0.445 nan 8.210 nan 0.000 0.418 130 A N -1.100 121.483 122.820 -0.396 0.000 2.605 130 A HA 0.556 4.876 4.320 0.000 0.000 0.294 130 A C -1.097 176.251 177.584 -0.393 0.000 1.062 130 A CA -0.684 51.061 52.037 -0.488 0.000 0.682 130 A CB 0.816 19.274 19.000 -0.903 0.000 1.278 130 A HN 0.103 nan 8.150 nan 0.000 0.410 131 H N -0.039 118.981 119.070 -0.084 0.000 2.499 131 H HA 0.712 5.268 4.556 0.000 0.000 0.340 131 H C -0.943 174.379 175.328 -0.010 0.000 1.148 131 H CA -0.512 55.553 56.048 0.028 0.000 1.215 131 H CB 2.019 31.806 29.762 0.041 0.000 1.529 131 H HN 0.680 nan 8.280 nan 0.000 0.510 132 V N 2.926 122.941 119.914 0.168 0.000 2.808 132 V HA 0.457 4.577 4.120 0.000 0.000 0.308 132 V C -1.382 174.795 176.094 0.137 0.000 1.099 132 V CA -0.503 61.858 62.300 0.101 0.000 0.920 132 V CB 2.038 33.893 31.823 0.053 0.000 1.014 132 V HN 0.490 nan 8.190 nan 0.000 0.425 133 V N 5.223 125.213 119.914 0.125 0.000 2.760 133 V HA 0.977 5.098 4.120 0.000 0.000 0.309 133 V C 0.331 176.501 176.094 0.126 0.000 1.077 133 V CA 0.211 62.613 62.300 0.171 0.000 0.910 133 V CB 1.779 33.704 31.823 0.169 0.000 1.008 133 V HN 1.231 nan 8.190 nan 0.000 0.424 134 G N 2.128 111.016 108.800 0.146 0.000 2.706 134 G HA2 0.815 4.775 3.960 0.000 0.000 0.297 134 G HA3 0.815 4.775 3.960 0.000 0.000 0.297 134 G C -1.241 173.566 174.900 -0.155 0.000 1.403 134 G CA -0.165 44.899 45.100 -0.060 0.000 0.954 134 G HN 1.106 nan 8.290 nan 0.000 0.500 135 A N 0.411 122.939 122.820 -0.487 0.000 2.355 135 A HA 0.961 5.281 4.320 0.000 0.000 0.324 135 A C -1.361 175.721 177.584 -0.837 0.000 1.117 135 A CA -0.594 51.076 52.037 -0.612 0.000 0.785 135 A CB 1.125 19.712 19.000 -0.688 0.000 1.254 135 A HN 0.584 nan 8.150 nan 0.000 0.453 138 R N 0.000 120.487 120.500 -0.021 0.000 2.786 138 R HA 0.000 4.340 4.340 0.000 0.000 0.208 138 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 138 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535