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 1ocx_1_A DATA FIRST_RESID 2 DATA SEQUENCE STEKEKMIAG ELYRSADETL SRDRLRARQL IHRYNHSLAE EHTLRQQILA DATA SEQUENCE DLFGQVTEAY IEPTFRCDYG YNIFLGNNFF ANFDCVMLDV CPIRIGDNCM DATA SEQUENCE LAPGVHIYTA THPIDPVARN SGAELGKPVT IGNNVWIGGR AVINPGVTIG DATA SEQUENCE DNVVVASGAV VTKDVPDNVV VGGNPARIIK KL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.006 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.204 63.200 0.006 0.000 0.593 3 T N 0.881 115.434 114.554 -0.002 0.000 2.932 3 T HA 0.236 4.586 4.350 0.000 0.000 0.312 3 T C 1.253 175.960 174.700 0.012 0.000 1.071 3 T CA -0.259 61.843 62.100 0.003 0.000 1.128 3 T CB 0.482 69.344 68.868 -0.010 0.000 0.984 3 T HN 0.517 nan 8.240 nan 0.000 0.549 4 E N 1.378 121.599 120.200 0.035 0.000 2.147 4 E HA -0.231 4.119 4.350 0.000 0.000 0.199 4 E C 1.924 178.535 176.600 0.018 0.000 1.005 4 E CA 1.537 57.979 56.400 0.070 0.000 0.810 4 E CB -0.268 29.500 29.700 0.113 0.000 0.736 4 E HN 0.868 nan 8.360 nan 0.000 0.460 5 K N 0.988 121.375 120.400 -0.020 0.000 2.044 5 K HA -0.211 4.109 4.320 0.000 0.000 0.210 5 K C 1.985 178.520 176.600 -0.108 0.000 1.049 5 K CA 1.751 57.983 56.287 -0.092 0.000 0.927 5 K CB 0.004 32.458 32.500 -0.077 0.000 0.713 5 K HN 0.097 nan 8.250 nan 0.000 0.443 6 E N 0.285 120.445 120.200 -0.066 0.000 2.077 6 E HA -0.184 4.166 4.350 0.000 0.000 0.193 6 E C 1.985 178.553 176.600 -0.054 0.000 0.989 6 E CA 1.381 57.747 56.400 -0.058 0.000 0.800 6 E CB 0.071 29.749 29.700 -0.037 0.000 0.746 6 E HN 0.319 nan 8.360 nan 0.000 0.452 7 K N 0.511 120.893 120.400 -0.030 0.000 2.057 7 K HA -0.147 4.173 4.320 0.000 0.000 0.207 7 K C 2.247 178.814 176.600 -0.056 0.000 1.049 7 K CA 1.247 57.533 56.287 -0.001 0.000 0.931 7 K CB -0.221 32.320 32.500 0.068 0.000 0.714 7 K HN 0.170 nan 8.250 nan 0.000 0.440 8 M N 1.169 120.640 119.600 -0.214 0.000 2.065 8 M HA -0.192 4.288 4.480 0.000 0.000 0.259 8 M C 2.131 178.223 176.300 -0.346 0.000 1.069 8 M CA 1.726 56.656 55.300 -0.616 0.000 1.110 8 M CB -0.122 31.851 32.600 -1.046 0.000 1.328 8 M HN 0.082 nan 8.290 nan 0.000 0.405 9 I N 0.441 120.872 120.570 -0.232 0.000 2.264 9 I HA -0.238 3.932 4.170 0.000 0.000 0.248 9 I C 2.225 178.302 176.117 -0.066 0.000 1.111 9 I CA 1.287 62.517 61.300 -0.116 0.000 1.382 9 I CB -0.424 37.542 38.000 -0.057 0.000 1.060 9 I HN 0.410 nan 8.210 nan 0.000 0.418 10 A N 0.182 122.967 122.820 -0.058 0.000 2.238 10 A HA 0.314 4.634 4.320 0.000 0.000 0.208 10 A C 1.676 179.251 177.584 -0.015 0.000 1.177 10 A CA 0.680 52.700 52.037 -0.030 0.000 0.804 10 A CB -0.633 18.354 19.000 -0.021 0.000 0.823 10 A HN 0.575 nan 8.150 nan 0.000 0.482 11 G N -0.307 108.482 108.800 -0.019 0.000 2.182 11 G HA2 -0.207 3.753 3.960 0.000 0.000 0.248 11 G HA3 -0.207 3.753 3.960 0.000 0.000 0.248 11 G C -0.270 174.657 174.900 0.045 0.000 1.042 11 G CA 0.373 45.482 45.100 0.014 0.000 0.775 11 G HN 0.649 nan 8.290 nan 0.000 0.501 12 E N -0.935 119.301 120.200 0.060 0.000 2.232 12 E HA 0.643 4.993 4.350 0.000 0.000 0.264 12 E C 0.664 177.361 176.600 0.161 0.000 0.973 12 E CA -1.200 55.249 56.400 0.081 0.000 0.849 12 E CB 1.309 31.041 29.700 0.055 0.000 1.198 12 E HN 0.219 nan 8.360 nan 0.000 0.407 13 L N 2.480 123.773 121.223 0.116 0.000 2.578 13 L HA 0.009 4.349 4.340 0.000 0.000 0.279 13 L C -0.392 176.578 176.870 0.167 0.000 1.227 13 L CA 0.519 55.419 54.840 0.100 0.000 0.900 13 L CB -0.599 41.481 42.059 0.036 0.000 1.144 13 L HN 0.515 nan 8.230 nan 0.000 0.496 14 Y N 1.314 121.619 120.300 0.008 0.000 2.677 14 Y HA 0.771 5.321 4.550 0.000 0.000 0.334 14 Y C -0.859 175.055 175.900 0.023 0.000 1.154 14 Y CA -1.810 56.296 58.100 0.011 0.000 1.070 14 Y CB 1.246 39.708 38.460 0.004 0.000 1.294 14 Y HN 0.324 nan 8.280 nan 0.000 0.475 15 R N 1.013 121.573 120.500 0.101 0.000 2.337 15 R HA 0.394 4.734 4.340 0.000 0.000 0.319 15 R C 0.311 176.697 176.300 0.144 0.000 0.954 15 R CA -0.000 56.105 56.100 0.009 0.000 0.840 15 R CB 1.032 31.354 30.300 0.036 0.000 1.164 15 R HN 0.920 nan 8.270 nan 0.000 0.472 16 S N 2.629 118.374 115.700 0.075 0.000 2.402 16 S HA -0.130 4.340 4.470 0.000 0.000 0.229 16 S C 1.775 176.473 174.600 0.163 0.000 1.021 16 S CA 0.775 59.116 58.200 0.235 0.000 0.974 16 S CB -0.152 63.166 63.200 0.196 0.000 0.800 16 S HN 0.584 nan 8.310 nan 0.000 0.484 17 A N 2.018 124.892 122.820 0.091 0.000 2.186 17 A HA -0.025 4.295 4.320 0.000 0.000 0.219 17 A C 1.067 178.700 177.584 0.082 0.000 1.159 17 A CA 0.921 53.002 52.037 0.072 0.000 0.680 17 A CB -0.999 18.026 19.000 0.042 0.000 0.787 17 A HN 0.625 nan 8.150 nan 0.000 0.467 18 D N 0.497 120.959 120.400 0.104 0.000 2.586 18 D HA -0.119 4.521 4.640 0.000 0.000 0.234 18 D C 1.029 177.386 176.300 0.096 0.000 1.132 18 D CA 0.577 54.635 54.000 0.097 0.000 0.860 18 D CB 0.380 41.250 40.800 0.116 0.000 1.159 18 D HN 0.559 nan 8.370 nan 0.000 0.490 19 E N 2.366 122.609 120.200 0.071 0.000 2.070 19 E HA -0.240 4.110 4.350 0.000 0.000 0.197 19 E C 1.258 177.903 176.600 0.075 0.000 1.004 19 E CA 1.835 58.273 56.400 0.063 0.000 0.805 19 E CB 0.107 29.834 29.700 0.046 0.000 0.744 19 E HN 0.635 nan 8.360 nan 0.000 0.451 20 T N 1.519 116.118 114.554 0.075 0.000 2.708 20 T HA -0.121 4.229 4.350 0.000 0.000 0.266 20 T C 1.931 176.715 174.700 0.140 0.000 1.037 20 T CA 1.203 63.354 62.100 0.084 0.000 1.146 20 T CB -0.214 68.688 68.868 0.057 0.000 0.865 20 T HN 0.162 nan 8.240 nan 0.000 0.435 21 L N 0.746 122.069 121.223 0.166 0.000 2.042 21 L HA -0.135 4.205 4.340 0.000 0.000 0.210 21 L C 2.870 179.903 176.870 0.272 0.000 1.076 21 L CA 1.066 56.078 54.840 0.286 0.000 0.749 21 L CB -0.593 41.638 42.059 0.286 0.000 0.893 21 L HN 0.249 nan 8.230 nan 0.000 0.432 22 S N -0.767 115.033 115.700 0.166 0.000 2.355 22 S HA -0.106 4.364 4.470 0.000 0.000 0.222 22 S C 2.061 176.711 174.600 0.084 0.000 1.031 22 S CA 0.852 59.116 58.200 0.107 0.000 0.993 22 S CB -0.126 63.121 63.200 0.078 0.000 0.859 22 S HN 0.315 nan 8.310 nan 0.000 0.453 23 R N 1.533 122.087 120.500 0.090 0.000 2.081 23 R HA -0.050 4.290 4.340 0.000 0.000 0.235 23 R C 1.695 178.054 176.300 0.099 0.000 1.131 23 R CA 1.298 57.444 56.100 0.076 0.000 0.960 23 R CB -1.156 29.185 30.300 0.069 0.000 0.856 23 R HN 0.384 nan 8.270 nan 0.000 0.436 24 D N 0.272 120.775 120.400 0.171 0.000 2.123 24 D HA -0.121 4.519 4.640 0.000 0.000 0.196 24 D C 2.063 178.433 176.300 0.117 0.000 0.992 24 D CA 1.051 55.200 54.000 0.248 0.000 0.833 24 D CB -0.155 40.943 40.800 0.498 0.000 0.954 24 D HN 0.190 nan 8.370 nan 0.000 0.455 25 R N -0.209 120.295 120.500 0.008 0.000 2.092 25 R HA -0.079 4.261 4.340 0.000 0.000 0.231 25 R C 2.187 178.429 176.300 -0.098 0.000 1.119 25 R CA 0.403 56.376 56.100 -0.211 0.000 0.970 25 R CB -0.312 29.833 30.300 -0.259 0.000 0.864 25 R HN 0.153 nan 8.270 nan 0.000 0.440 26 L N 1.197 122.405 121.223 -0.025 0.000 2.027 26 L HA -0.126 4.214 4.340 0.000 0.000 0.206 26 L C 2.429 179.296 176.870 -0.004 0.000 1.074 26 L CA 1.680 56.514 54.840 -0.011 0.000 0.745 26 L CB -0.476 41.588 42.059 0.007 0.000 0.898 26 L HN -0.024 nan 8.230 nan 0.000 0.433 27 R N -0.396 120.112 120.500 0.014 0.000 2.083 27 R HA -0.192 4.148 4.340 0.000 0.000 0.237 27 R C 2.159 178.460 176.300 0.001 0.000 1.137 27 R CA 1.694 57.806 56.100 0.019 0.000 0.951 27 R CB -0.495 29.834 30.300 0.049 0.000 0.851 27 R HN 0.491 nan 8.270 nan 0.000 0.434 28 A N 0.812 123.619 122.820 -0.021 0.000 1.902 28 A HA -0.186 4.134 4.320 0.000 0.000 0.217 28 A C 2.238 179.799 177.584 -0.037 0.000 1.181 28 A CA 1.541 53.547 52.037 -0.052 0.000 0.623 28 A CB -0.601 18.325 19.000 -0.123 0.000 0.818 28 A HN 0.430 nan 8.150 nan 0.000 0.443 29 R N -0.593 119.887 120.500 -0.034 0.000 2.081 29 R HA -0.170 4.170 4.340 0.000 0.000 0.235 29 R C 2.444 178.782 176.300 0.063 0.000 1.131 29 R CA 1.804 57.908 56.100 0.007 0.000 0.960 29 R CB -0.293 30.008 30.300 0.002 0.000 0.856 29 R HN 0.711 nan 8.270 nan 0.000 0.436 30 Q N 0.110 119.930 119.800 0.033 0.000 2.061 30 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 30 Q C 2.261 178.296 176.000 0.059 0.000 0.984 30 Q CA 1.726 57.545 55.803 0.026 0.000 0.846 30 Q CB -0.110 28.623 28.738 -0.008 0.000 0.902 30 Q HN 0.370 nan 8.270 nan 0.000 0.421 31 L N 0.093 121.339 121.223 0.038 0.000 2.056 31 L HA -0.196 4.144 4.340 0.000 0.000 0.207 31 L C 2.309 179.234 176.870 0.091 0.000 1.078 31 L CA 0.561 55.424 54.840 0.038 0.000 0.749 31 L CB -0.393 41.653 42.059 -0.022 0.000 0.901 31 L HN 0.284 nan 8.230 nan 0.000 0.433 32 I N -0.301 120.317 120.570 0.081 0.000 2.163 32 I HA -0.361 3.809 4.170 0.000 0.000 0.243 32 I C 2.496 178.734 176.117 0.203 0.000 1.085 32 I CA 1.843 63.215 61.300 0.120 0.000 1.347 32 I CB -1.197 36.836 38.000 0.055 0.000 1.044 32 I HN 0.408 nan 8.210 nan 0.000 0.408 33 H N 0.670 119.797 119.070 0.095 0.000 2.352 33 H HA -0.202 4.354 4.556 0.000 0.000 0.299 33 H C 2.586 178.042 175.328 0.213 0.000 1.097 33 H CA 1.951 58.092 56.048 0.155 0.000 1.311 33 H CB 0.110 29.953 29.762 0.135 0.000 1.377 33 H HN 0.107 nan 8.280 nan 0.000 0.504 34 R N -0.856 119.855 120.500 0.352 0.000 2.075 34 R HA -0.177 4.163 4.340 0.000 0.000 0.232 34 R C 2.065 178.479 176.300 0.189 0.000 1.126 34 R CA 1.542 57.785 56.100 0.239 0.000 0.963 34 R CB -0.383 29.991 30.300 0.123 0.000 0.858 34 R HN 0.410 nan 8.270 nan 0.000 0.435 35 Y N 1.665 122.000 120.300 0.058 0.000 2.097 35 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 35 Y C 1.897 177.791 175.900 -0.010 0.000 1.152 35 Y CA 2.006 60.108 58.100 0.004 0.000 1.136 35 Y CB -0.190 38.260 38.460 -0.016 0.000 0.975 35 Y HN 0.142 nan 8.280 nan 0.000 0.498 36 N N -0.760 118.010 118.700 0.117 0.000 2.309 36 N HA -0.150 4.590 4.740 0.000 0.000 0.182 36 N C 1.088 176.439 175.510 -0.264 0.000 1.018 36 N CA 1.669 54.666 53.050 -0.089 0.000 0.876 36 N CB -0.465 37.922 38.487 -0.166 0.000 0.972 36 N HN 0.575 nan 8.380 nan 0.000 0.434 37 H N -0.832 118.230 119.070 -0.013 0.000 2.551 37 H HA 0.174 4.730 4.556 0.000 0.000 0.271 37 H C 0.423 175.717 175.328 -0.057 0.000 0.984 37 H CA -0.168 55.868 56.048 -0.020 0.000 1.164 37 H CB 0.267 30.060 29.762 0.051 0.000 1.437 37 H HN 0.069 nan 8.280 nan 0.000 0.550 38 S N 1.290 116.971 115.700 -0.031 0.000 2.549 38 S HA 0.118 4.588 4.470 0.000 0.000 0.283 38 S C 0.315 174.834 174.600 -0.135 0.000 1.320 38 S CA -0.722 57.416 58.200 -0.103 0.000 1.058 38 S CB 0.544 63.613 63.200 -0.219 0.000 0.882 38 S HN 0.228 nan 8.310 nan 0.000 0.498 39 L N 2.831 123.988 121.223 -0.111 0.000 2.476 39 L HA 0.340 4.680 4.340 0.000 0.000 0.255 39 L C 1.961 178.726 176.870 -0.175 0.000 1.218 39 L CA -0.377 54.392 54.840 -0.117 0.000 0.819 39 L CB -0.272 41.734 42.059 -0.089 0.000 1.119 39 L HN 0.919 nan 8.230 nan 0.000 0.485 40 A N 1.022 123.747 122.820 -0.160 0.000 1.841 40 A HA -0.191 4.129 4.320 0.000 0.000 0.216 40 A C 1.877 179.267 177.584 -0.323 0.000 1.199 40 A CA 1.715 53.642 52.037 -0.183 0.000 0.621 40 A CB -0.895 18.049 19.000 -0.093 0.000 0.835 40 A HN 0.927 nan 8.150 nan 0.000 0.445 41 E N 0.676 120.678 120.200 -0.330 0.000 2.501 41 E HA -0.169 4.181 4.350 0.000 0.000 0.203 41 E C 0.076 176.344 176.600 -0.555 0.000 1.072 41 E CA 0.908 56.983 56.400 -0.542 0.000 0.885 41 E CB -0.433 29.129 29.700 -0.231 0.000 0.813 41 E HN 0.721 nan 8.360 nan 0.000 0.556 42 E N 1.306 121.284 120.200 -0.369 0.000 2.594 42 E HA 0.005 4.355 4.350 0.000 0.000 0.300 42 E C 0.384 176.874 176.600 -0.182 0.000 1.568 42 E CA -0.285 55.982 56.400 -0.222 0.000 1.811 42 E CB 0.021 29.628 29.700 -0.155 0.000 1.458 42 E HN 0.403 nan 8.360 nan 0.000 0.470 43 H N 0.443 119.495 119.070 -0.030 0.000 2.265 43 H HA -0.145 4.411 4.556 0.000 0.000 0.293 43 H C 1.971 177.298 175.328 -0.003 0.000 1.089 43 H CA 1.826 57.867 56.048 -0.011 0.000 1.244 43 H CB -0.579 29.194 29.762 0.017 0.000 1.355 43 H HN 0.222 nan 8.280 nan 0.000 0.485 44 T N 2.020 116.658 114.554 0.141 0.000 2.653 44 T HA -0.183 4.167 4.350 0.000 0.000 0.268 44 T C 2.307 177.036 174.700 0.049 0.000 1.035 44 T CA 1.627 63.776 62.100 0.082 0.000 1.154 44 T CB -0.628 68.274 68.868 0.057 0.000 0.862 44 T HN 0.143 nan 8.240 nan 0.000 0.441 45 L N 0.832 122.065 121.223 0.017 0.000 2.017 45 L HA -0.015 4.325 4.340 0.000 0.000 0.208 45 L C 2.575 179.460 176.870 0.024 0.000 1.073 45 L CA 1.719 56.562 54.840 0.005 0.000 0.745 45 L CB -0.373 41.670 42.059 -0.026 0.000 0.894 45 L HN 0.049 nan 8.230 nan 0.000 0.432 46 R N -0.715 119.782 120.500 -0.005 0.000 2.083 46 R HA -0.239 4.101 4.340 0.000 0.000 0.237 46 R C 2.381 178.790 176.300 0.182 0.000 1.137 46 R CA 2.015 58.155 56.100 0.066 0.000 0.951 46 R CB -0.524 29.717 30.300 -0.099 0.000 0.851 46 R HN 0.632 nan 8.270 nan 0.000 0.434 47 Q N 0.818 120.686 119.800 0.112 0.000 2.124 47 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 47 Q C 1.920 177.952 176.000 0.053 0.000 0.977 47 Q CA 1.492 57.351 55.803 0.093 0.000 0.850 47 Q CB 0.091 28.882 28.738 0.088 0.000 0.901 47 Q HN 0.442 nan 8.270 nan 0.000 0.429 48 Q N 0.178 120.005 119.800 0.045 0.000 2.084 48 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 48 Q C 2.183 178.183 176.000 -0.001 0.000 0.978 48 Q CA 1.433 57.249 55.803 0.022 0.000 0.844 48 Q CB -0.027 28.724 28.738 0.022 0.000 0.898 48 Q HN 0.487 nan 8.270 nan 0.000 0.426 49 I N 0.588 121.168 120.570 0.017 0.000 2.226 49 I HA -0.292 3.878 4.170 0.000 0.000 0.245 49 I C 2.104 178.116 176.117 -0.174 0.000 1.100 49 I CA 1.058 62.345 61.300 -0.021 0.000 1.374 49 I CB -0.148 37.910 38.000 0.097 0.000 1.057 49 I HN 0.236 nan 8.210 nan 0.000 0.413 50 L N 0.272 121.363 121.223 -0.220 0.000 2.093 50 L HA -0.169 4.171 4.340 0.000 0.000 0.208 50 L C 2.853 179.555 176.870 -0.280 0.000 1.085 50 L CA 1.156 55.706 54.840 -0.483 0.000 0.755 50 L CB -0.776 41.098 42.059 -0.308 0.000 0.904 50 L HN 0.226 nan 8.230 nan 0.000 0.435 51 A N 0.098 122.859 122.820 -0.099 0.000 1.908 51 A HA -0.240 4.080 4.320 0.000 0.000 0.218 51 A C 1.872 179.426 177.584 -0.050 0.000 1.181 51 A CA 2.127 54.146 52.037 -0.031 0.000 0.627 51 A CB -0.483 18.517 19.000 -0.000 0.000 0.818 51 A HN 0.344 nan 8.150 nan 0.000 0.445 52 D N -0.966 119.387 120.400 -0.078 0.000 2.183 52 D HA -0.042 4.598 4.640 0.000 0.000 0.203 52 D C 1.735 177.985 176.300 -0.083 0.000 0.969 52 D CA 0.739 54.703 54.000 -0.060 0.000 0.842 52 D CB -0.144 40.628 40.800 -0.048 0.000 0.957 52 D HN 0.346 nan 8.370 nan 0.000 0.484 53 L N -0.542 120.556 121.223 -0.209 0.000 2.102 53 L HA 0.130 4.470 4.340 0.000 0.000 0.202 53 L C 0.128 176.925 176.870 -0.122 0.000 1.076 53 L CA 0.960 55.642 54.840 -0.263 0.000 0.761 53 L CB -0.129 41.564 42.059 -0.611 0.000 0.921 53 L HN -0.232 nan 8.230 nan 0.000 0.444 54 F N -0.794 119.086 119.950 -0.117 0.000 2.370 54 F HA 0.437 4.964 4.527 0.000 0.000 0.324 54 F C 1.692 177.355 175.800 -0.228 0.000 1.116 54 F CA -0.887 56.998 58.000 -0.192 0.000 1.123 54 F CB 0.329 39.194 39.000 -0.224 0.000 1.238 54 F HN -0.079 nan 8.300 nan 0.000 0.536 55 G N -0.099 108.548 108.800 -0.254 0.000 2.448 55 G HA2 0.008 3.968 3.960 0.000 0.000 0.218 55 G HA3 0.008 3.968 3.960 0.000 0.000 0.218 55 G C 0.007 174.756 174.900 -0.252 0.000 1.135 55 G CA 0.778 45.583 45.100 -0.493 0.000 0.784 55 G HN 0.469 nan 8.290 nan 0.000 0.543 56 Q N -1.073 118.609 119.800 -0.197 0.000 2.327 56 Q HA 0.587 4.927 4.340 0.000 0.000 0.265 56 Q C -1.962 174.038 176.000 -0.001 0.000 0.993 56 Q CA -0.572 55.244 55.803 0.020 0.000 0.885 56 Q CB 2.064 30.932 28.738 0.216 0.000 1.379 56 Q HN 0.221 nan 8.270 nan 0.000 0.408 57 V N 3.440 123.385 119.914 0.053 0.000 3.023 57 V HA 0.731 4.851 4.120 0.000 0.000 0.294 57 V C -0.500 175.639 176.094 0.075 0.000 1.324 57 V CA 0.478 62.814 62.300 0.061 0.000 0.979 57 V CB 2.231 34.153 31.823 0.165 0.000 1.093 57 V HN 1.101 nan 8.190 nan 0.000 0.434 58 T N 2.975 117.577 114.554 0.080 0.000 3.257 58 T HA 0.469 4.819 4.350 0.000 0.000 0.176 58 T C 0.013 174.773 174.700 0.101 0.000 0.892 58 T CA -0.102 62.047 62.100 0.082 0.000 1.147 58 T CB 0.055 68.967 68.868 0.074 0.000 1.840 58 T HN 0.551 nan 8.240 nan 0.000 0.375 59 E N 1.630 121.899 120.200 0.115 0.000 2.167 59 E HA 0.696 5.046 4.350 0.000 0.000 0.284 59 E C -0.920 175.798 176.600 0.196 0.000 1.016 59 E CA -0.313 56.170 56.400 0.138 0.000 0.817 59 E CB 1.389 31.161 29.700 0.120 0.000 1.080 59 E HN 0.795 nan 8.360 nan 0.000 0.397 60 A N 3.463 126.413 122.820 0.217 0.000 2.437 60 A HA 0.451 4.771 4.320 0.000 0.000 0.293 60 A C -1.934 175.818 177.584 0.280 0.000 1.038 60 A CA -0.687 51.528 52.037 0.296 0.000 0.708 60 A CB 0.651 19.806 19.000 0.259 0.000 1.251 60 A HN 0.601 nan 8.150 nan 0.000 0.409 61 Y N 3.429 123.798 120.300 0.114 0.000 2.356 61 Y HA 0.717 5.267 4.550 0.000 0.000 0.334 61 Y C -0.865 174.956 175.900 -0.132 0.000 0.958 61 Y CA -0.774 57.324 58.100 -0.004 0.000 1.196 61 Y CB 0.915 39.355 38.460 -0.033 0.000 1.137 61 Y HN 0.544 nan 8.280 nan 0.000 0.485 62 I N 6.637 127.086 120.570 -0.202 0.000 2.439 62 I HA 0.252 4.422 4.170 0.000 0.000 0.283 62 I C -0.797 175.245 176.117 -0.124 0.000 1.023 62 I CA -0.793 60.420 61.300 -0.144 0.000 1.100 62 I CB 1.723 39.608 38.000 -0.191 0.000 1.238 62 I HN 0.559 nan 8.210 nan 0.000 0.445 63 E N 7.293 127.417 120.200 -0.125 0.000 2.316 63 E HA 0.233 4.583 4.350 0.000 0.000 0.275 63 E C -2.335 174.357 176.600 0.155 0.000 1.029 63 E CA -1.735 54.651 56.400 -0.023 0.000 0.871 63 E CB 0.321 30.084 29.700 0.105 0.000 1.022 63 E HN 0.243 nan 8.360 nan 0.000 0.418 64 P HA -0.030 nan 4.420 nan 0.000 0.269 64 P C -0.563 176.839 177.300 0.170 0.000 1.215 64 P CA 0.020 63.218 63.100 0.165 0.000 0.780 64 P CB 0.461 32.165 31.700 0.005 0.000 0.898 65 T N 2.788 117.448 114.554 0.178 0.000 2.856 65 T HA 0.386 4.736 4.350 0.000 0.000 0.292 65 T C -0.378 174.472 174.700 0.250 0.000 0.980 65 T CA 0.256 62.448 62.100 0.154 0.000 1.091 65 T CB -0.174 68.736 68.868 0.070 0.000 0.936 65 T HN 0.186 nan 8.240 nan 0.000 0.503 66 F N 2.532 122.533 119.950 0.085 0.000 2.556 66 F HA 0.756 5.283 4.527 0.000 0.000 0.327 66 F C -0.083 175.719 175.800 0.004 0.000 1.059 66 F CA -1.390 56.640 58.000 0.050 0.000 0.953 66 F CB 1.470 40.482 39.000 0.021 0.000 1.227 66 F HN 0.369 nan 8.300 nan 0.000 0.478 67 R N 3.162 123.013 120.500 -1.081 0.000 2.566 67 R HA 0.669 5.009 4.340 0.000 0.000 0.271 67 R C -1.742 174.053 176.300 -0.841 0.000 1.071 67 R CA -0.499 55.185 56.100 -0.693 0.000 0.915 67 R CB 1.402 31.469 30.300 -0.388 0.000 1.228 67 R HN 1.003 nan 8.270 nan 0.000 0.449 68 C N -0.269 118.768 119.300 -0.438 0.000 3.323 68 C HA 0.590 5.050 4.460 0.000 0.000 0.324 68 C C 0.383 175.251 174.990 -0.203 0.000 1.428 68 C CA -0.772 58.088 59.018 -0.262 0.000 1.368 68 C CB 1.633 29.336 27.740 -0.062 0.000 1.731 68 C HN 0.770 nan 8.230 nan 0.000 0.455 69 D N -0.769 119.517 120.400 -0.190 0.000 2.269 69 D HA 0.125 4.765 4.640 0.000 0.000 0.220 69 D C 1.159 177.098 176.300 -0.602 0.000 0.962 69 D CA 1.646 55.426 54.000 -0.365 0.000 0.884 69 D CB 0.000 40.605 40.800 -0.327 0.000 1.023 69 D HN 0.772 nan 8.370 nan 0.000 0.484 70 Y N -0.875 119.279 120.300 -0.243 0.000 2.589 70 Y HA 0.300 4.850 4.550 -0.000 0.000 0.271 70 Y C 1.982 177.629 175.900 -0.421 0.000 1.107 70 Y CA 0.504 58.332 58.100 -0.454 0.000 1.273 70 Y CB 0.709 38.637 38.460 -0.887 0.000 1.266 70 Y HN 0.083 nan 8.280 nan 0.000 0.504 71 G N 0.598 109.332 108.800 -0.111 0.000 2.900 71 G HA2 -0.464 3.496 3.960 0.000 0.000 0.223 71 G HA3 -0.464 3.496 3.960 0.000 0.000 0.223 71 G C 1.084 176.004 174.900 0.034 0.000 1.293 71 G CA 0.734 45.861 45.100 0.044 0.000 0.792 71 G HN 0.477 nan 8.290 nan 0.000 0.527 72 Y N 1.280 121.611 120.300 0.052 0.000 2.574 72 Y HA 0.347 4.897 4.550 0.000 0.000 0.294 72 Y C 1.845 177.618 175.900 -0.212 0.000 1.142 72 Y CA 0.860 58.913 58.100 -0.078 0.000 1.314 72 Y CB -0.528 37.914 38.460 -0.029 0.000 0.991 72 Y HN 0.262 nan 8.280 nan 0.000 0.555 73 N N 0.674 119.336 118.700 -0.064 0.000 2.336 73 N HA 0.172 4.912 4.740 0.000 0.000 0.189 73 N C -0.484 174.992 175.510 -0.057 0.000 1.113 73 N CA 0.163 53.244 53.050 0.052 0.000 0.858 73 N CB 0.190 38.713 38.487 0.061 0.000 0.970 73 N HN 0.365 nan 8.380 nan 0.000 0.471 74 I N 0.997 121.402 120.570 -0.275 0.000 2.315 74 I HA 0.229 4.399 4.170 0.000 0.000 0.291 74 I C -0.837 174.914 176.117 -0.610 0.000 1.006 74 I CA -0.482 60.619 61.300 -0.332 0.000 1.265 74 I CB 0.509 38.262 38.000 -0.412 0.000 1.387 74 I HN -0.210 nan 8.210 nan 0.000 0.475 75 F N 7.080 126.907 119.950 -0.204 0.000 2.403 75 F HA 0.515 5.042 4.527 0.000 0.000 0.355 75 F C -0.285 175.375 175.800 -0.233 0.000 1.119 75 F CA -0.517 57.384 58.000 -0.166 0.000 1.007 75 F CB 1.043 39.999 39.000 -0.074 0.000 1.194 75 F HN 0.134 nan 8.300 nan 0.000 0.443 76 L N 3.092 124.214 121.223 -0.168 0.000 2.322 76 L HA 0.706 5.046 4.340 0.000 0.000 0.281 76 L C 0.733 177.581 176.870 -0.036 0.000 1.014 76 L CA -0.821 53.875 54.840 -0.239 0.000 0.815 76 L CB 1.686 43.408 42.059 -0.562 0.000 1.247 76 L HN 0.735 nan 8.230 nan 0.000 0.421 77 G N 1.976 110.803 108.800 0.046 0.000 2.588 77 G HA2 0.159 4.119 3.960 0.000 0.000 0.278 77 G HA3 0.159 4.119 3.960 0.000 0.000 0.278 77 G C -0.190 174.779 174.900 0.115 0.000 1.307 77 G CA -0.620 44.531 45.100 0.084 0.000 1.016 77 G HN 0.742 nan 8.290 nan 0.000 0.503 78 N N 0.575 119.335 118.700 0.101 0.000 2.395 78 N HA 0.019 4.759 4.740 0.000 0.000 0.246 78 N C -0.062 175.530 175.510 0.137 0.000 1.246 78 N CA 0.107 53.220 53.050 0.105 0.000 0.879 78 N CB 0.181 38.712 38.487 0.074 0.000 1.098 78 N HN 0.500 nan 8.380 nan 0.000 0.444 79 N N 0.572 119.357 118.700 0.141 0.000 2.714 79 N HA -0.241 4.499 4.740 0.000 0.000 0.253 79 N C -1.151 174.475 175.510 0.192 0.000 1.024 79 N CA 0.675 53.810 53.050 0.142 0.000 0.726 79 N CB -1.200 37.335 38.487 0.081 0.000 0.908 79 N HN 0.391 nan 8.380 nan 0.000 0.542 80 F N 0.781 120.795 119.950 0.106 0.000 2.399 80 F HA 0.550 5.077 4.527 -0.000 0.000 0.342 80 F C 0.022 175.951 175.800 0.216 0.000 1.106 80 F CA -0.548 57.526 58.000 0.123 0.000 1.196 80 F CB 0.558 39.586 39.000 0.048 0.000 1.163 80 F HN 0.085 nan 8.300 nan 0.000 0.547 81 F N 4.985 124.426 119.950 -0.849 0.000 2.574 81 F HA 0.733 5.260 4.527 0.000 0.000 0.313 81 F C -1.568 173.852 175.800 -0.633 0.000 1.130 81 F CA -0.850 56.887 58.000 -0.437 0.000 0.936 81 F CB 1.406 40.278 39.000 -0.213 0.000 1.219 81 F HN 0.643 nan 8.300 nan 0.000 0.445 82 A N 5.207 127.729 122.820 -0.497 0.000 2.408 82 A HA 0.538 4.858 4.320 0.000 0.000 0.295 82 A C -1.158 176.283 177.584 -0.237 0.000 1.040 82 A CA -0.831 51.112 52.037 -0.156 0.000 0.707 82 A CB 0.913 19.996 19.000 0.139 0.000 1.235 82 A HN 0.896 nan 8.150 nan 0.000 0.418 83 N N 0.233 118.931 118.700 -0.004 0.000 2.294 83 N HA 0.518 5.258 4.740 0.000 0.000 0.248 83 N C 0.275 175.811 175.510 0.043 0.000 1.300 83 N CA 0.029 53.106 53.050 0.045 0.000 0.925 83 N CB 0.228 38.749 38.487 0.056 0.000 1.188 83 N HN 0.679 nan 8.380 nan 0.000 0.512 84 F N -0.347 119.668 119.950 0.109 0.000 2.586 84 F HA 0.140 4.667 4.527 0.000 0.000 0.344 84 F C 0.507 176.387 175.800 0.133 0.000 1.188 84 F CA -0.749 57.317 58.000 0.110 0.000 1.359 84 F CB 0.135 39.184 39.000 0.082 0.000 1.129 84 F HN 0.481 nan 8.300 nan 0.000 0.609 85 D N -0.802 119.795 120.400 0.327 0.000 2.981 85 D HA -0.239 4.401 4.640 0.000 0.000 0.223 85 D C -0.234 176.153 176.300 0.145 0.000 1.151 85 D CA 0.805 54.941 54.000 0.228 0.000 0.827 85 D CB -1.637 39.323 40.800 0.266 0.000 1.101 85 D HN 0.895 nan 8.370 nan 0.000 0.426 86 C N -0.087 119.315 119.300 0.170 0.000 2.466 86 C HA 0.710 5.170 4.460 0.000 0.000 0.379 86 C C 0.281 175.240 174.990 -0.051 0.000 1.251 86 C CA -0.293 58.815 59.018 0.150 0.000 2.263 86 C CB 0.999 28.912 27.740 0.287 0.000 2.511 86 C HN 0.116 nan 8.230 nan 0.000 0.573 87 V N 6.747 126.558 119.914 -0.171 0.000 2.623 87 V HA 0.485 4.605 4.120 0.000 0.000 0.304 87 V C -0.292 175.650 176.094 -0.254 0.000 1.054 87 V CA -0.261 61.801 62.300 -0.396 0.000 0.882 87 V CB 1.694 33.123 31.823 -0.657 0.000 1.002 87 V HN 0.950 nan 8.190 nan 0.000 0.424 88 M N 6.088 125.527 119.600 -0.270 0.000 2.007 88 M HA 0.486 4.967 4.480 0.000 0.000 0.285 88 M C -1.157 175.099 176.300 -0.074 0.000 0.893 88 M CA -0.210 55.036 55.300 -0.090 0.000 0.925 88 M CB 1.466 34.076 32.600 0.017 0.000 1.568 88 M HN 0.395 nan 8.290 nan 0.000 0.414 89 L N 4.427 125.656 121.223 0.009 0.000 2.282 89 L HA 0.225 4.565 4.340 0.000 0.000 0.287 89 L C 0.185 177.093 176.870 0.063 0.000 1.075 89 L CA -0.413 54.443 54.840 0.026 0.000 0.839 89 L CB 0.099 42.201 42.059 0.071 0.000 1.219 89 L HN 0.602 nan 8.230 nan 0.000 0.434 90 D N 3.371 123.804 120.400 0.055 0.000 2.781 90 D HA 0.053 4.693 4.640 0.000 0.000 0.254 90 D C 0.989 177.360 176.300 0.119 0.000 1.213 90 D CA -0.447 53.596 54.000 0.073 0.000 0.994 90 D CB 1.026 41.849 40.800 0.038 0.000 1.019 90 D HN 0.170 nan 8.370 nan 0.000 0.514 91 V N -0.198 119.783 119.914 0.112 0.000 2.427 91 V HA -0.124 3.996 4.120 0.000 0.000 0.248 91 V C 1.256 177.293 176.094 -0.096 0.000 1.051 91 V CA 0.938 63.254 62.300 0.027 0.000 1.048 91 V CB -0.111 31.758 31.823 0.078 0.000 0.666 91 V HN 0.572 nan 8.190 nan 0.000 0.456 92 C N -1.146 118.145 119.300 -0.015 0.000 2.505 92 C HA 0.516 4.976 4.460 0.000 0.000 0.358 92 C C -2.469 172.553 174.990 0.054 0.000 1.226 92 C CA -1.441 57.575 59.018 -0.003 0.000 1.900 92 C CB 1.194 28.938 27.740 0.007 0.000 2.306 92 C HN 0.229 nan 8.230 nan 0.000 0.512 93 P HA 0.179 nan 4.420 nan 0.000 0.261 93 P C -0.972 176.401 177.300 0.122 0.000 1.183 93 P CA 0.825 64.030 63.100 0.175 0.000 0.761 93 P CB 0.039 31.812 31.700 0.121 0.000 0.785 94 I N 4.868 125.528 120.570 0.150 0.000 2.359 94 I HA 0.308 4.478 4.170 0.000 0.000 0.284 94 I C 0.644 176.832 176.117 0.118 0.000 1.018 94 I CA -0.407 60.945 61.300 0.086 0.000 1.173 94 I CB 0.962 38.984 38.000 0.036 0.000 1.326 94 I HN 0.094 nan 8.210 nan 0.000 0.462 95 R N 7.237 127.786 120.500 0.081 0.000 2.310 95 R HA 0.697 5.037 4.340 0.000 0.000 0.324 95 R C -0.962 175.364 176.300 0.042 0.000 0.955 95 R CA -0.595 55.547 56.100 0.071 0.000 0.830 95 R CB 1.947 32.238 30.300 -0.014 0.000 1.154 95 R HN 0.534 nan 8.270 nan 0.000 0.458 96 I N 1.563 122.157 120.570 0.039 0.000 2.509 96 I HA 0.340 4.510 4.170 0.000 0.000 0.293 96 I C 0.944 177.108 176.117 0.079 0.000 1.020 96 I CA -0.755 60.583 61.300 0.064 0.000 1.088 96 I CB 2.188 40.233 38.000 0.075 0.000 1.267 96 I HN 0.665 nan 8.210 nan 0.000 0.430 97 G N 3.866 112.721 108.800 0.092 0.000 2.525 97 G HA2 0.134 4.094 3.960 0.000 0.000 0.276 97 G HA3 0.134 4.094 3.960 0.000 0.000 0.276 97 G C -0.379 174.591 174.900 0.117 0.000 1.388 97 G CA -0.360 44.791 45.100 0.085 0.000 1.050 97 G HN 0.547 nan 8.290 nan 0.000 0.520 98 D N 0.151 120.606 120.400 0.092 0.000 2.344 98 D HA 0.135 4.775 4.640 0.000 0.000 0.244 98 D C 0.403 176.759 176.300 0.094 0.000 1.134 98 D CA -0.056 54.002 54.000 0.096 0.000 0.930 98 D CB 0.516 41.354 40.800 0.064 0.000 1.175 98 D HN 0.354 nan 8.370 nan 0.000 0.437 99 N N -0.624 118.130 118.700 0.090 0.000 2.735 99 N HA -0.199 4.541 4.740 0.000 0.000 0.248 99 N C -0.285 175.247 175.510 0.038 0.000 1.083 99 N CA 0.314 53.392 53.050 0.047 0.000 0.703 99 N CB -1.807 36.691 38.487 0.019 0.000 1.005 99 N HN 0.407 nan 8.380 nan 0.000 0.550 100 C N 0.744 120.088 119.300 0.074 0.000 2.536 100 C HA 0.542 5.002 4.460 0.000 0.000 0.396 100 C C 0.711 175.637 174.990 -0.106 0.000 1.279 100 C CA -0.391 58.654 59.018 0.045 0.000 2.148 100 C CB -0.066 27.782 27.740 0.178 0.000 2.584 100 C HN 0.343 nan 8.230 nan 0.000 0.579 101 M N 7.067 126.653 119.600 -0.023 0.000 2.142 101 M HA 0.424 4.904 4.480 0.000 0.000 0.299 101 M C -1.018 175.368 176.300 0.144 0.000 0.960 101 M CA -0.122 55.175 55.300 -0.004 0.000 0.920 101 M CB 1.369 33.901 32.600 -0.112 0.000 1.541 101 M HN 0.447 nan 8.290 nan 0.000 0.429 102 L N 2.749 124.044 121.223 0.120 0.000 2.272 102 L HA 0.738 5.078 4.340 0.000 0.000 0.289 102 L C 0.521 177.523 176.870 0.219 0.000 1.032 102 L CA -0.722 54.213 54.840 0.158 0.000 0.810 102 L CB 1.389 43.526 42.059 0.131 0.000 1.205 102 L HN 0.799 nan 8.230 nan 0.000 0.422 103 A N 5.679 128.613 122.820 0.190 0.000 2.292 103 A HA 0.570 4.890 4.320 0.000 0.000 0.265 103 A C -2.330 175.250 177.584 -0.008 0.000 1.133 103 A CA -1.146 50.975 52.037 0.141 0.000 0.807 103 A CB -0.452 18.633 19.000 0.142 0.000 1.102 103 A HN 0.472 nan 8.150 nan 0.000 0.502 104 P HA 0.267 nan 4.420 nan 0.000 0.269 104 P C 0.678 177.821 177.300 -0.260 0.000 1.209 104 P CA 1.693 64.500 63.100 -0.489 0.000 0.776 104 P CB 0.402 31.473 31.700 -1.049 0.000 0.876 105 G N 1.137 109.825 108.800 -0.188 0.000 2.249 105 G HA2 -0.216 3.744 3.960 0.000 0.000 0.273 105 G HA3 -0.216 3.744 3.960 0.000 0.000 0.273 105 G C 0.067 175.006 174.900 0.066 0.000 1.036 105 G CA -0.197 44.903 45.100 -0.000 0.000 0.824 105 G HN 0.492 nan 8.290 nan 0.000 0.504 106 V N 0.991 120.949 119.914 0.073 0.000 2.555 106 V HA 0.270 4.390 4.120 0.000 0.000 0.286 106 V C 0.782 176.990 176.094 0.191 0.000 1.044 106 V CA -0.143 62.205 62.300 0.081 0.000 1.026 106 V CB 0.885 32.747 31.823 0.065 0.000 0.981 106 V HN 0.436 nan 8.190 nan 0.000 0.480 107 H N 5.020 123.995 119.070 -0.158 0.000 2.481 107 H HA 0.555 5.111 4.556 0.000 0.000 0.333 107 H C -0.727 174.333 175.328 -0.447 0.000 1.066 107 H CA -0.708 55.160 56.048 -0.300 0.000 1.209 107 H CB 1.912 31.401 29.762 -0.456 0.000 1.445 107 H HN 0.471 nan 8.280 nan 0.000 0.488 108 I N 4.406 124.823 120.570 -0.254 0.000 2.418 108 I HA 0.177 4.347 4.170 0.000 0.000 0.287 108 I C -1.100 174.979 176.117 -0.064 0.000 1.008 108 I CA -0.746 60.446 61.300 -0.182 0.000 1.104 108 I CB 0.933 38.911 38.000 -0.037 0.000 1.264 108 I HN 0.410 nan 8.210 nan 0.000 0.438 109 Y N 3.221 123.541 120.300 0.033 0.000 2.446 109 Y HA 0.433 4.983 4.550 -0.000 0.000 0.338 109 Y C 1.192 177.105 175.900 0.021 0.000 1.055 109 Y CA -1.434 56.679 58.100 0.022 0.000 1.101 109 Y CB 1.883 40.365 38.460 0.037 0.000 1.221 109 Y HN 0.620 nan 8.280 nan 0.000 0.460 110 T N -2.498 112.167 114.554 0.185 0.000 2.954 110 T HA 0.520 4.870 4.350 0.000 0.000 0.252 110 T C 0.720 175.462 174.700 0.070 0.000 0.983 110 T CA 0.282 62.446 62.100 0.106 0.000 0.941 110 T CB -0.169 68.745 68.868 0.076 0.000 1.141 110 T HN 0.608 nan 8.240 nan 0.000 0.500 111 A N 1.251 124.100 122.820 0.049 0.000 2.407 111 A HA 0.649 4.969 4.320 0.000 0.000 0.248 111 A C 0.332 177.860 177.584 -0.092 0.000 1.082 111 A CA 0.038 52.063 52.037 -0.020 0.000 0.785 111 A CB 0.322 19.296 19.000 -0.043 0.000 1.020 111 A HN 0.421 nan 8.150 nan 0.000 0.489 112 T N 0.326 114.762 114.554 -0.197 0.000 2.762 112 T HA 0.611 4.962 4.350 0.000 0.000 0.301 112 T C -1.493 172.935 174.700 -0.453 0.000 1.299 112 T CA -0.618 61.357 62.100 -0.209 0.000 1.005 112 T CB 0.982 69.821 68.868 -0.048 0.000 1.377 112 T HN 0.739 nan 8.240 nan 0.000 0.504 113 H N 0.265 119.338 119.070 0.006 0.000 2.930 113 H HA 0.413 4.969 4.556 -0.000 0.000 0.371 113 H C -2.517 172.811 175.328 -0.001 0.000 1.169 113 H CA -1.338 54.706 56.048 -0.006 0.000 1.157 113 H CB 1.519 31.270 29.762 -0.018 0.000 1.789 113 H HN 0.420 nan 8.280 nan 0.000 0.547 114 P HA 0.057 nan 4.420 nan 0.000 0.266 114 P C 0.879 178.219 177.300 0.066 0.000 1.193 114 P CA 0.127 63.269 63.100 0.070 0.000 0.770 114 P CB 0.998 32.728 31.700 0.051 0.000 0.836 115 I N -0.235 120.361 120.570 0.043 0.000 2.876 115 I HA -0.043 4.127 4.170 0.000 0.000 0.264 115 I C 1.095 177.223 176.117 0.018 0.000 1.204 115 I CA 0.692 62.011 61.300 0.032 0.000 1.485 115 I CB -0.159 37.857 38.000 0.027 0.000 1.103 115 I HN 0.372 nan 8.210 nan 0.000 0.446 116 D N 1.589 121.999 120.400 0.017 0.000 2.383 116 D HA 0.018 4.658 4.640 0.000 0.000 0.252 116 D C -1.625 174.677 176.300 0.002 0.000 1.166 116 D CA -1.581 52.424 54.000 0.008 0.000 0.879 116 D CB 1.746 42.551 40.800 0.009 0.000 1.164 116 D HN -0.046 nan 8.370 nan 0.000 0.462 117 P HA -0.127 nan 4.420 nan 0.000 0.215 117 P C 1.767 179.057 177.300 -0.016 0.000 1.157 117 P CA 0.412 63.503 63.100 -0.015 0.000 0.863 117 P CB 0.272 31.963 31.700 -0.015 0.000 0.787 118 V N 0.828 120.736 119.914 -0.010 0.000 2.255 118 V HA -0.279 3.841 4.120 0.000 0.000 0.247 118 V C 2.708 178.797 176.094 -0.009 0.000 1.051 118 V CA 2.513 64.806 62.300 -0.010 0.000 1.018 118 V CB -1.779 30.041 31.823 -0.006 0.000 0.641 118 V HN 0.112 nan 8.190 nan 0.000 0.445 119 A N -0.310 122.509 122.820 -0.003 0.000 1.933 119 A HA -0.260 4.060 4.320 0.000 0.000 0.218 119 A C 2.415 180.001 177.584 0.004 0.000 1.175 119 A CA 2.077 54.116 52.037 0.003 0.000 0.628 119 A CB -0.574 18.433 19.000 0.010 0.000 0.814 119 A HN 0.507 nan 8.150 nan 0.000 0.444 120 R N -0.256 120.243 120.500 -0.002 0.000 2.066 120 R HA -0.113 4.227 4.340 0.000 0.000 0.232 120 R C 0.982 177.251 176.300 -0.052 0.000 1.131 120 R CA 1.606 57.695 56.100 -0.019 0.000 0.955 120 R CB -0.272 30.000 30.300 -0.048 0.000 0.851 120 R HN 0.453 nan 8.270 nan 0.000 0.432 121 N N 0.438 119.109 118.700 -0.047 0.000 2.521 121 N HA -0.082 4.658 4.740 0.000 0.000 0.188 121 N C 1.154 176.644 175.510 -0.034 0.000 1.146 121 N CA 0.992 54.012 53.050 -0.050 0.000 0.893 121 N CB 0.351 38.812 38.487 -0.042 0.000 0.975 121 N HN 0.310 nan 8.380 nan 0.000 0.451 122 S N -0.872 114.814 115.700 -0.023 0.000 2.603 122 S HA 0.168 4.638 4.470 0.000 0.000 0.220 122 S C 1.411 176.000 174.600 -0.019 0.000 0.967 122 S CA 0.528 58.718 58.200 -0.017 0.000 0.920 122 S CB -0.023 63.171 63.200 -0.010 0.000 0.773 122 S HN 0.355 nan 8.310 nan 0.000 0.529 123 G N 0.519 109.306 108.800 -0.022 0.000 2.141 123 G HA2 -0.085 3.875 3.960 0.000 0.000 0.231 123 G HA3 -0.085 3.875 3.960 0.000 0.000 0.231 123 G C 0.205 175.082 174.900 -0.037 0.000 0.984 123 G CA -0.149 44.935 45.100 -0.027 0.000 0.660 123 G HN 1.356 nan 8.290 nan 0.000 0.525 124 A N 0.094 122.905 122.820 -0.017 0.000 2.491 124 A HA 0.581 4.901 4.320 0.000 0.000 0.261 124 A C 0.345 177.895 177.584 -0.055 0.000 1.101 124 A CA 0.665 52.684 52.037 -0.030 0.000 0.772 124 A CB 0.161 19.166 19.000 0.007 0.000 1.043 124 A HN 0.511 nan 8.150 nan 0.000 0.501 125 E N 1.035 121.098 120.200 -0.228 0.000 2.199 125 E HA 0.629 4.979 4.350 0.000 0.000 0.265 125 E C -1.207 175.132 176.600 -0.435 0.000 0.882 125 E CA -0.445 55.685 56.400 -0.449 0.000 0.759 125 E CB 2.050 31.266 29.700 -0.805 0.000 1.148 125 E HN 0.519 nan 8.360 nan 0.000 0.412 126 L N 1.620 122.771 121.223 -0.120 0.000 2.518 126 L HA 0.829 5.169 4.340 0.000 0.000 0.257 126 L C -0.935 176.029 176.870 0.157 0.000 0.980 126 L CA -0.241 54.686 54.840 0.145 0.000 0.837 126 L CB 2.273 44.350 42.059 0.030 0.000 1.410 126 L HN 0.570 nan 8.230 nan 0.000 0.410 127 G N 1.532 110.428 108.800 0.159 0.000 2.733 127 G HA2 0.718 4.678 3.960 0.000 0.000 0.288 127 G HA3 0.718 4.678 3.960 0.000 0.000 0.288 127 G C -1.794 173.132 174.900 0.044 0.000 1.373 127 G CA -0.678 44.468 45.100 0.076 0.000 0.895 127 G HN 0.496 nan 8.290 nan 0.000 0.479 128 K N 1.158 121.580 120.400 0.037 0.000 2.468 128 K HA 0.449 4.769 4.320 0.000 0.000 0.252 128 K C -2.704 173.915 176.600 0.032 0.000 0.932 128 K CA -1.640 54.665 56.287 0.030 0.000 0.794 128 K CB 3.347 35.865 32.500 0.030 0.000 1.241 128 K HN 0.305 nan 8.250 nan 0.000 0.428 129 P HA 0.092 nan 4.420 nan 0.000 0.272 129 P C -0.679 176.638 177.300 0.028 0.000 1.223 129 P CA -0.401 62.714 63.100 0.025 0.000 0.784 129 P CB 0.828 32.533 31.700 0.009 0.000 0.923 130 V N 2.411 122.345 119.914 0.033 0.000 2.540 130 V HA 0.431 4.551 4.120 0.000 0.000 0.302 130 V C 0.164 176.273 176.094 0.026 0.000 1.035 130 V CA -0.154 62.164 62.300 0.030 0.000 0.873 130 V CB 1.966 33.811 31.823 0.037 0.000 0.992 130 V HN 0.561 nan 8.190 nan 0.000 0.428 131 T N 6.072 120.637 114.554 0.018 0.000 2.848 131 T HA 0.700 5.050 4.350 0.000 0.000 0.285 131 T C -0.626 174.087 174.700 0.022 0.000 0.995 131 T CA -0.213 61.896 62.100 0.015 0.000 0.970 131 T CB 1.247 70.115 68.868 -0.000 0.000 0.976 131 T HN 0.388 nan 8.240 nan 0.000 0.441 132 I N 2.014 122.603 120.570 0.033 0.000 2.498 132 I HA 0.525 4.695 4.170 0.000 0.000 0.290 132 I C 1.043 177.189 176.117 0.048 0.000 1.032 132 I CA -0.837 60.490 61.300 0.044 0.000 1.073 132 I CB 2.038 40.079 38.000 0.067 0.000 1.251 132 I HN 0.750 nan 8.210 nan 0.000 0.426 133 G N 4.516 113.342 108.800 0.043 0.000 2.486 133 G HA2 0.148 4.108 3.960 0.000 0.000 0.272 133 G HA3 0.148 4.108 3.960 0.000 0.000 0.272 133 G C -0.115 174.819 174.900 0.057 0.000 1.426 133 G CA -0.460 44.665 45.100 0.041 0.000 1.058 133 G HN 0.580 nan 8.290 nan 0.000 0.531 134 N N 0.979 119.708 118.700 0.048 0.000 2.524 134 N HA 0.150 4.890 4.740 0.000 0.000 0.283 134 N C -0.031 175.511 175.510 0.053 0.000 1.142 134 N CA -0.295 52.786 53.050 0.053 0.000 0.984 134 N CB 0.731 39.242 38.487 0.039 0.000 1.155 134 N HN 0.500 nan 8.380 nan 0.000 0.467 135 N N -1.119 117.615 118.700 0.056 0.000 2.758 135 N HA -0.151 4.589 4.740 0.000 0.000 0.248 135 N C -1.086 174.471 175.510 0.079 0.000 1.076 135 N CA 0.376 53.457 53.050 0.052 0.000 0.696 135 N CB -1.464 37.045 38.487 0.036 0.000 0.979 135 N HN 0.201 nan 8.380 nan 0.000 0.550 136 V N 0.512 120.483 119.914 0.094 0.000 2.439 136 V HA 0.403 4.523 4.120 0.000 0.000 0.282 136 V C 0.214 176.417 176.094 0.182 0.000 1.039 136 V CA -0.681 61.689 62.300 0.116 0.000 0.913 136 V CB 1.471 33.347 31.823 0.089 0.000 0.983 136 V HN 0.364 nan 8.190 nan 0.000 0.460 137 W N 7.480 128.766 121.300 -0.023 0.000 2.361 137 W HA 0.702 5.362 4.660 0.000 0.000 0.314 137 W C -1.056 175.449 176.519 -0.024 0.000 1.041 137 W CA -1.660 55.662 57.345 -0.038 0.000 1.241 137 W CB 0.884 30.312 29.460 -0.053 0.000 1.279 137 W HN 0.401 nan 8.180 nan 0.000 0.436 138 I N 7.091 127.651 120.570 -0.016 0.000 2.362 138 I HA 0.411 4.581 4.170 0.000 0.000 0.289 138 I C 1.145 177.132 176.117 -0.217 0.000 0.994 138 I CA -0.909 60.289 61.300 -0.170 0.000 1.158 138 I CB 1.073 39.055 38.000 -0.031 0.000 1.315 138 I HN 0.616 nan 8.210 nan 0.000 0.451 139 G N 3.815 112.381 108.800 -0.388 0.000 2.634 139 G HA2 0.381 4.341 3.960 0.000 0.000 0.255 139 G HA3 0.381 4.341 3.960 0.000 0.000 0.255 139 G C 0.399 175.233 174.900 -0.110 0.000 1.205 139 G CA -0.463 44.470 45.100 -0.279 0.000 0.884 139 G HN 0.771 nan 8.290 nan 0.000 0.549 140 G N -1.139 107.629 108.800 -0.054 0.000 2.225 140 G HA2 0.308 4.268 3.960 0.000 0.000 0.245 140 G HA3 0.308 4.268 3.960 0.000 0.000 0.245 140 G C 0.768 175.626 174.900 -0.069 0.000 1.249 140 G CA 0.096 45.167 45.100 -0.049 0.000 0.919 140 G HN 0.884 nan 8.290 nan 0.000 0.486 141 R N -0.497 119.957 120.500 -0.076 0.000 3.951 141 R HA -0.192 4.148 4.340 0.000 0.000 0.352 141 R C 1.080 177.311 176.300 -0.114 0.000 1.178 141 R CA 0.504 56.545 56.100 -0.099 0.000 0.949 141 R CB -1.840 28.408 30.300 -0.086 0.000 1.452 141 R HN 1.006 nan 8.270 nan 0.000 0.540 142 A N 0.368 123.129 122.820 -0.100 0.000 2.366 142 A HA 0.496 4.816 4.320 0.000 0.000 0.249 142 A C 0.374 177.887 177.584 -0.117 0.000 1.084 142 A CA -0.021 51.954 52.037 -0.104 0.000 0.794 142 A CB 0.806 19.744 19.000 -0.103 0.000 1.034 142 A HN 0.058 nan 8.150 nan 0.000 0.491 143 V N 3.069 122.910 119.914 -0.122 0.000 2.444 143 V HA 0.308 4.428 4.120 0.000 0.000 0.294 143 V C -0.734 175.280 176.094 -0.133 0.000 1.022 143 V CA -0.446 61.753 62.300 -0.169 0.000 0.850 143 V CB 1.397 33.144 31.823 -0.127 0.000 0.992 143 V HN 0.646 nan 8.190 nan 0.000 0.426 144 I N 4.633 125.103 120.570 -0.166 0.000 2.328 144 I HA 0.408 4.578 4.170 0.000 0.000 0.287 144 I C 0.330 176.408 176.117 -0.065 0.000 1.012 144 I CA -0.431 60.816 61.300 -0.087 0.000 1.195 144 I CB 1.011 38.977 38.000 -0.056 0.000 1.350 144 I HN 0.562 nan 8.210 nan 0.000 0.464 145 N N 7.418 126.124 118.700 0.009 0.000 2.445 145 N HA 0.330 5.070 4.740 0.000 0.000 0.264 145 N C -2.401 173.158 175.510 0.082 0.000 1.227 145 N CA -1.191 51.912 53.050 0.089 0.000 0.963 145 N CB 0.592 39.136 38.487 0.095 0.000 1.188 145 N HN 0.212 nan 8.380 nan 0.000 0.491 146 P HA 0.046 nan 4.420 nan 0.000 0.266 146 P C 0.653 177.984 177.300 0.052 0.000 1.195 146 P CA 0.671 63.819 63.100 0.081 0.000 0.768 146 P CB 0.279 32.026 31.700 0.079 0.000 0.838 147 G N 0.810 109.634 108.800 0.040 0.000 2.159 147 G HA2 -0.209 3.751 3.960 0.000 0.000 0.256 147 G HA3 -0.209 3.751 3.960 0.000 0.000 0.256 147 G C 0.120 175.033 174.900 0.022 0.000 0.977 147 G CA -0.167 44.949 45.100 0.027 0.000 0.652 147 G HN 0.533 nan 8.290 nan 0.000 0.531 148 V N 0.951 120.879 119.914 0.023 0.000 2.686 148 V HA 0.644 4.765 4.120 0.000 0.000 0.295 148 V C 0.658 176.760 176.094 0.013 0.000 1.057 148 V CA 0.422 62.731 62.300 0.016 0.000 1.012 148 V CB 1.740 33.571 31.823 0.014 0.000 1.006 148 V HN 0.287 nan 8.190 nan 0.000 0.477 149 T N 5.928 120.488 114.554 0.009 0.000 2.809 149 T HA 0.598 4.948 4.350 0.000 0.000 0.284 149 T C -0.427 174.277 174.700 0.007 0.000 0.992 149 T CA -0.141 61.964 62.100 0.008 0.000 0.957 149 T CB 0.828 69.699 68.868 0.004 0.000 0.942 149 T HN 0.361 nan 8.240 nan 0.000 0.439 150 I N 2.771 123.348 120.570 0.011 0.000 2.362 150 I HA 0.460 4.630 4.170 0.000 0.000 0.289 150 I C 1.214 177.340 176.117 0.015 0.000 0.994 150 I CA -0.717 60.589 61.300 0.010 0.000 1.158 150 I CB 1.521 39.528 38.000 0.013 0.000 1.315 150 I HN 0.706 nan 8.210 nan 0.000 0.451 151 G N 4.821 113.628 108.800 0.011 0.000 2.570 151 G HA2 0.107 4.067 3.960 0.000 0.000 0.276 151 G HA3 0.107 4.067 3.960 0.000 0.000 0.276 151 G C -0.314 174.598 174.900 0.021 0.000 1.346 151 G CA -0.449 44.659 45.100 0.013 0.000 1.034 151 G HN 0.541 nan 8.290 nan 0.000 0.512 152 D N 0.342 120.755 120.400 0.021 0.000 2.339 152 D HA 0.125 4.765 4.640 0.000 0.000 0.245 152 D C 0.323 176.640 176.300 0.029 0.000 1.115 152 D CA 0.026 54.042 54.000 0.027 0.000 0.917 152 D CB 0.624 41.438 40.800 0.023 0.000 1.192 152 D HN 0.387 nan 8.370 nan 0.000 0.428 153 N N -0.553 118.170 118.700 0.039 0.000 2.747 153 N HA -0.154 4.586 4.740 0.000 0.000 0.249 153 N C -0.723 174.816 175.510 0.048 0.000 1.107 153 N CA 0.309 53.386 53.050 0.045 0.000 0.707 153 N CB -1.476 37.031 38.487 0.033 0.000 1.054 153 N HN 0.144 nan 8.380 nan 0.000 0.555 154 V N 0.670 120.612 119.914 0.047 0.000 2.567 154 V HA 0.434 4.554 4.120 0.000 0.000 0.289 154 V C 0.758 176.876 176.094 0.039 0.000 1.049 154 V CA -0.659 61.659 62.300 0.030 0.000 0.969 154 V CB 2.249 34.079 31.823 0.011 0.000 0.995 154 V HN -0.004 nan 8.190 nan 0.000 0.471 155 V N 5.075 124.988 119.914 -0.003 0.000 2.384 155 V HA 0.399 4.519 4.120 0.000 0.000 0.287 155 V C -0.249 175.724 176.094 -0.202 0.000 1.020 155 V CA -0.537 61.706 62.300 -0.094 0.000 0.850 155 V CB 1.846 33.633 31.823 -0.060 0.000 0.987 155 V HN 0.585 nan 8.190 nan 0.000 0.436 156 V N 4.886 124.622 119.914 -0.297 0.000 2.347 156 V HA 0.623 4.743 4.120 0.000 0.000 0.280 156 V C 0.721 176.585 176.094 -0.383 0.000 1.021 156 V CA -0.548 61.599 62.300 -0.255 0.000 0.847 156 V CB 1.463 33.180 31.823 -0.176 0.000 0.990 156 V HN 0.994 nan 8.190 nan 0.000 0.444 157 A N 4.456 127.093 122.820 -0.305 0.000 2.425 157 A HA 0.481 4.801 4.320 0.000 0.000 0.242 157 A C 0.924 178.365 177.584 -0.239 0.000 1.077 157 A CA 0.144 51.996 52.037 -0.307 0.000 0.781 157 A CB 0.174 19.057 19.000 -0.195 0.000 1.020 157 A HN 1.229 nan 8.150 nan 0.000 0.494 158 S N 0.945 116.516 115.700 -0.215 0.000 2.558 158 S HA 0.371 4.841 4.470 0.000 0.000 0.293 158 S C 1.277 175.814 174.600 -0.105 0.000 1.292 158 S CA 0.262 58.378 58.200 -0.139 0.000 1.063 158 S CB 0.176 63.323 63.200 -0.088 0.000 0.831 158 S HN 2.586 nan 8.310 nan 0.000 0.499 159 G N 1.434 110.178 108.800 -0.093 0.000 2.189 159 G HA2 -0.099 3.861 3.960 0.000 0.000 0.267 159 G HA3 -0.099 3.861 3.960 0.000 0.000 0.267 159 G C 0.380 175.233 174.900 -0.077 0.000 0.975 159 G CA 0.230 45.283 45.100 -0.078 0.000 0.644 159 G HN 1.763 nan 8.290 nan 0.000 0.537 160 A N -0.600 122.165 122.820 -0.092 0.000 2.445 160 A HA 0.621 4.941 4.320 0.000 0.000 0.242 160 A C 0.385 177.927 177.584 -0.069 0.000 1.075 160 A CA 0.520 52.509 52.037 -0.080 0.000 0.777 160 A CB 1.011 19.954 19.000 -0.095 0.000 1.013 160 A HN 1.142 nan 8.150 nan 0.000 0.493 161 V N 3.725 123.609 119.914 -0.050 0.000 2.326 161 V HA 0.267 4.387 4.120 0.000 0.000 0.281 161 V C -0.274 175.804 176.094 -0.027 0.000 1.015 161 V CA -0.454 61.824 62.300 -0.036 0.000 0.823 161 V CB 1.186 32.998 31.823 -0.017 0.000 1.009 161 V HN 0.606 nan 8.190 nan 0.000 0.436 162 V N 4.878 124.774 119.914 -0.030 0.000 2.385 162 V HA 0.314 4.434 4.120 0.000 0.000 0.269 162 V C 1.181 177.273 176.094 -0.003 0.000 1.043 162 V CA 0.362 62.649 62.300 -0.021 0.000 0.906 162 V CB 1.170 32.976 31.823 -0.029 0.000 0.995 162 V HN 1.013 nan 8.190 nan 0.000 0.467 163 T N 0.955 115.511 114.554 0.003 0.000 2.975 163 T HA 0.358 4.708 4.350 0.000 0.000 0.257 163 T C 0.418 175.126 174.700 0.013 0.000 1.003 163 T CA -0.135 61.974 62.100 0.015 0.000 0.932 163 T CB 0.363 69.241 68.868 0.017 0.000 1.087 163 T HN 0.505 nan 8.240 nan 0.000 0.512 164 K N 1.067 121.470 120.400 0.006 0.000 2.433 164 K HA 0.480 4.800 4.320 0.000 0.000 0.252 164 K C -1.392 175.210 176.600 0.002 0.000 1.015 164 K CA -1.036 55.254 56.287 0.005 0.000 0.860 164 K CB 1.430 33.932 32.500 0.003 0.000 1.359 164 K HN -0.013 nan 8.250 nan 0.000 0.452 165 D N 1.001 121.403 120.400 0.003 0.000 2.419 165 D HA 0.096 4.736 4.640 0.000 0.000 0.236 165 D C -0.490 175.808 176.300 -0.002 0.000 1.165 165 D CA 0.190 54.191 54.000 0.001 0.000 0.882 165 D CB 0.768 41.569 40.800 0.002 0.000 1.201 165 D HN -0.006 nan 8.370 nan 0.000 0.443 166 V N 3.329 123.241 119.914 -0.003 0.000 2.487 166 V HA 0.316 4.436 4.120 0.000 0.000 0.298 166 V C -1.998 174.095 176.094 -0.002 0.000 1.028 166 V CA -1.401 60.896 62.300 -0.005 0.000 0.860 166 V CB 2.002 33.818 31.823 -0.011 0.000 0.991 166 V HN 0.489 nan 8.190 nan 0.000 0.427 167 P HA 0.262 nan 4.420 nan 0.000 0.279 167 P C -0.762 176.540 177.300 0.003 0.000 1.282 167 P CA -0.498 62.602 63.100 0.001 0.000 0.788 167 P CB 0.734 32.434 31.700 -0.000 0.000 1.139 168 D N 0.507 120.910 120.400 0.005 0.000 2.400 168 D HA -0.011 4.629 4.640 0.000 0.000 0.238 168 D C 0.597 176.902 176.300 0.008 0.000 1.157 168 D CA 0.677 54.682 54.000 0.009 0.000 0.889 168 D CB -0.418 40.387 40.800 0.009 0.000 1.199 168 D HN 0.346 nan 8.370 nan 0.000 0.436 169 N N -0.550 118.158 118.700 0.013 0.000 2.758 169 N HA -0.155 4.585 4.740 0.000 0.000 0.248 169 N C -0.555 174.961 175.510 0.010 0.000 1.076 169 N CA 0.749 53.808 53.050 0.014 0.000 0.696 169 N CB -1.456 37.038 38.487 0.011 0.000 0.979 169 N HN 0.330 nan 8.380 nan 0.000 0.550 170 V N -4.643 115.275 119.914 0.007 0.000 3.078 170 V HA 0.785 4.905 4.120 0.000 0.000 0.311 170 V C 0.291 176.379 176.094 -0.009 0.000 1.138 170 V CA -1.015 61.285 62.300 -0.001 0.000 1.007 170 V CB 2.733 34.552 31.823 -0.007 0.000 1.045 170 V HN -0.150 nan 8.190 nan 0.000 0.432 171 V N 3.283 123.187 119.914 -0.018 0.000 2.394 171 V HA 0.654 4.774 4.120 0.000 0.000 0.282 171 V C 0.254 176.317 176.094 -0.052 0.000 1.031 171 V CA -0.047 62.227 62.300 -0.043 0.000 0.881 171 V CB 1.315 33.114 31.823 -0.040 0.000 0.982 171 V HN 1.097 nan 8.190 nan 0.000 0.451 172 V N 2.299 122.169 119.914 -0.073 0.000 2.815 172 V HA 1.133 5.253 4.120 0.000 0.000 0.314 172 V C 0.134 176.174 176.094 -0.090 0.000 1.064 172 V CA -0.264 61.996 62.300 -0.068 0.000 0.952 172 V CB 1.628 33.418 31.823 -0.055 0.000 1.020 172 V HN 1.064 nan 8.190 nan 0.000 0.439 173 G N -0.261 108.496 108.800 -0.072 0.000 2.632 173 G HA2 0.841 4.801 3.960 0.000 0.000 0.292 173 G HA3 0.841 4.801 3.960 0.000 0.000 0.292 173 G C -0.258 174.609 174.900 -0.054 0.000 1.465 173 G CA 0.226 45.280 45.100 -0.076 0.000 0.824 173 G HN 2.333 nan 8.290 nan 0.000 0.509 174 G N -0.633 108.136 108.800 -0.053 0.000 2.592 174 G HA2 0.199 4.159 3.960 0.000 0.000 0.684 174 G HA3 0.199 4.159 3.960 0.000 0.000 0.684 174 G C -0.706 174.173 174.900 -0.034 0.000 1.291 174 G CA -0.095 44.982 45.100 -0.038 0.000 0.891 174 G HN 1.394 nan 8.290 nan 0.000 0.544 175 N N 0.786 119.471 118.700 -0.025 0.000 2.577 175 N HA 0.581 5.321 4.740 0.000 0.000 0.275 175 N C -2.367 173.136 175.510 -0.011 0.000 1.091 175 N CA -1.216 51.823 53.050 -0.018 0.000 0.843 175 N CB 1.445 39.922 38.487 -0.017 0.000 1.295 175 N HN 0.526 nan 8.380 nan 0.000 0.530 176 P HA 0.245 nan 4.420 nan 0.000 0.274 176 P C -0.792 176.498 177.300 -0.017 0.000 1.237 176 P CA -0.539 62.555 63.100 -0.010 0.000 0.793 176 P CB 0.802 32.499 31.700 -0.004 0.000 0.977 177 A N 2.801 125.608 122.820 -0.022 0.000 2.440 177 A HA 0.400 4.720 4.320 0.000 0.000 0.251 177 A C 0.282 177.852 177.584 -0.025 0.000 1.089 177 A CA -0.192 51.827 52.037 -0.030 0.000 0.779 177 A CB -0.026 18.951 19.000 -0.038 0.000 1.022 177 A HN 0.518 nan 8.150 nan 0.000 0.492 178 R N 1.559 122.043 120.500 -0.027 0.000 2.837 178 R HA 0.476 4.816 4.340 0.000 0.000 0.271 178 R C -1.097 175.187 176.300 -0.025 0.000 0.993 178 R CA -0.942 55.145 56.100 -0.022 0.000 0.931 178 R CB 1.597 31.886 30.300 -0.018 0.000 1.206 178 R HN 0.677 nan 8.270 nan 0.000 0.474 179 I N 2.626 123.184 120.570 -0.020 0.000 2.662 179 I HA -0.127 4.043 4.170 0.000 0.000 0.285 179 I C 1.216 177.321 176.117 -0.020 0.000 1.161 179 I CA 0.158 61.446 61.300 -0.020 0.000 1.415 179 I CB 0.431 38.423 38.000 -0.014 0.000 1.385 179 I HN 0.493 nan 8.210 nan 0.000 0.552 180 I N 5.658 126.213 120.570 -0.025 0.000 2.556 180 I HA 0.060 4.230 4.170 0.000 0.000 0.251 180 I C 0.881 176.989 176.117 -0.015 0.000 1.105 180 I CA 1.294 62.580 61.300 -0.023 0.000 1.436 180 I CB -0.699 37.282 38.000 -0.031 0.000 1.139 180 I HN 0.649 nan 8.210 nan 0.000 0.438 181 K N 0.179 120.571 120.400 -0.013 0.000 2.615 181 K HA 0.425 4.745 4.320 0.000 0.000 0.291 181 K C -1.081 175.517 176.600 -0.004 0.000 1.017 181 K CA -0.902 55.381 56.287 -0.006 0.000 0.882 181 K CB 1.720 34.219 32.500 -0.002 0.000 1.522 181 K HN -0.254 nan 8.250 nan 0.000 0.412 182 K N 1.116 121.516 120.400 0.000 0.000 2.118 182 K HA 0.425 4.745 4.320 0.000 0.000 0.264 182 K C -0.230 176.375 176.600 0.008 0.000 1.000 182 K CA -0.701 55.587 56.287 0.003 0.000 0.929 182 K CB 0.792 33.294 32.500 0.003 0.000 1.021 182 K HN 0.363 nan 8.250 nan 0.000 0.463 183 L N 0.000 121.230 121.223 0.011 0.000 2.949 183 L HA 0.000 4.340 4.340 0.000 0.000 0.249 183 L CA 0.000 54.850 54.840 0.017 0.000 0.813 183 L CB 0.000 42.074 42.059 0.025 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502