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 1rxu_1_B DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.598 174.600 -0.003 0.000 1.055 4 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 4 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 5 D N 1.116 121.520 120.400 0.005 0.000 2.346 5 D HA 0.198 4.838 4.640 -0.000 0.000 0.206 5 D C 0.754 177.073 176.300 0.032 0.000 1.001 5 D CA 1.353 55.363 54.000 0.018 0.000 0.871 5 D CB 0.747 41.557 40.800 0.017 0.000 0.943 5 D HN 0.617 nan 8.370 nan 0.000 0.518 6 V N -2.412 117.520 119.914 0.029 0.000 2.962 6 V HA 0.387 4.507 4.120 -0.000 0.000 0.313 6 V C 0.770 176.902 176.094 0.065 0.000 1.099 6 V CA -1.054 61.282 62.300 0.061 0.000 0.971 6 V CB 1.705 33.556 31.823 0.046 0.000 1.028 6 V HN -0.085 nan 8.190 nan 0.000 0.430 7 F N 0.879 120.800 119.950 -0.049 0.000 2.234 7 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 7 F C 1.890 177.512 175.800 -0.296 0.000 1.087 7 F CA 2.329 60.226 58.000 -0.172 0.000 1.340 7 F CB 0.241 39.118 39.000 -0.206 0.000 1.031 7 F HN 0.842 nan 8.300 nan 0.000 0.500 8 H N -1.333 117.638 119.070 -0.165 0.000 2.501 8 H HA 0.217 4.773 4.556 0.000 0.000 0.281 8 H C 1.945 177.154 175.328 -0.197 0.000 0.988 8 H CA 0.794 56.695 56.048 -0.245 0.000 1.232 8 H CB -0.148 29.489 29.762 -0.208 0.000 1.455 8 H HN 0.094 nan 8.280 nan 0.000 0.501 9 L N -0.007 121.176 121.223 -0.066 0.000 2.395 9 L HA 0.131 4.471 4.340 -0.000 0.000 0.218 9 L C 0.917 177.857 176.870 0.117 0.000 1.130 9 L CA 0.667 55.512 54.840 0.008 0.000 0.826 9 L CB -0.430 41.605 42.059 -0.041 0.000 0.941 9 L HN 0.527 nan 8.230 nan 0.000 0.451 10 G N 1.585 110.359 108.800 -0.042 0.000 2.338 10 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.296 10 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.296 10 G C -0.220 174.717 174.900 0.061 0.000 1.040 10 G CA 0.196 45.268 45.100 -0.047 0.000 1.004 10 G HN 0.271 nan 8.290 nan 0.000 0.509 11 L N -0.473 120.768 121.223 0.029 0.000 2.309 11 L HA 0.893 5.233 4.340 -0.000 0.000 0.261 11 L C 0.642 177.522 176.870 0.016 0.000 1.021 11 L CA -0.628 54.230 54.840 0.030 0.000 0.823 11 L CB 2.494 44.574 42.059 0.035 0.000 1.366 11 L HN 0.376 nan 8.230 nan 0.000 0.423 12 T N -3.521 111.041 114.554 0.012 0.000 2.908 12 T HA 0.305 4.655 4.350 -0.000 0.000 0.290 12 T C 0.536 175.242 174.700 0.009 0.000 1.034 12 T CA -0.848 61.257 62.100 0.009 0.000 1.010 12 T CB 2.097 70.968 68.868 0.005 0.000 1.068 12 T HN 0.629 nan 8.240 nan 0.000 0.481 13 K N 0.923 121.329 120.400 0.009 0.000 2.160 13 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 13 K C 2.033 178.635 176.600 0.003 0.000 1.047 13 K CA 1.643 57.935 56.287 0.008 0.000 0.930 13 K CB -0.206 32.299 32.500 0.009 0.000 0.720 13 K HN 0.707 nan 8.250 nan 0.000 0.450 14 N N 0.337 119.037 118.700 0.002 0.000 2.244 14 N HA -0.148 4.592 4.740 -0.000 0.000 0.183 14 N C 0.835 176.342 175.510 -0.005 0.000 1.016 14 N CA 1.011 54.060 53.050 -0.002 0.000 0.866 14 N CB 0.067 38.553 38.487 -0.003 0.000 0.980 14 N HN 0.234 nan 8.380 nan 0.000 0.430 15 D N 0.743 121.140 120.400 -0.004 0.000 2.178 15 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 15 D C 1.813 178.110 176.300 -0.006 0.000 0.980 15 D CA 0.610 54.605 54.000 -0.009 0.000 0.842 15 D CB 0.014 40.810 40.800 -0.006 0.000 0.948 15 D HN 0.263 nan 8.370 nan 0.000 0.472 16 L N 0.076 121.298 121.223 -0.002 0.000 2.240 16 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 16 L C 0.776 177.643 176.870 -0.005 0.000 1.106 16 L CA 0.688 55.527 54.840 -0.001 0.000 0.793 16 L CB -0.395 41.662 42.059 -0.003 0.000 0.927 16 L HN -0.011 nan 8.230 nan 0.000 0.446 17 Q N -0.421 119.376 119.800 -0.005 0.000 2.468 17 Q HA -0.246 4.094 4.340 -0.000 0.000 0.289 17 Q C 1.007 177.003 176.000 -0.006 0.000 1.299 17 Q CA 0.378 56.178 55.803 -0.005 0.000 0.838 17 Q CB -1.664 27.071 28.738 -0.005 0.000 1.195 17 Q HN 0.616 nan 8.270 nan 0.000 0.456 18 G N -2.212 106.583 108.800 -0.008 0.000 2.148 18 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 18 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 18 G C 0.268 175.157 174.900 -0.017 0.000 0.981 18 G CA 0.208 45.301 45.100 -0.010 0.000 0.670 18 G HN 1.183 nan 8.290 nan 0.000 0.528 19 A N -0.111 122.697 122.820 -0.020 0.000 2.531 19 A HA 0.604 4.924 4.320 -0.000 0.000 0.236 19 A C 1.478 179.031 177.584 -0.052 0.000 1.062 19 A CA 1.722 53.740 52.037 -0.032 0.000 0.760 19 A CB 0.258 19.241 19.000 -0.028 0.000 0.995 19 A HN 1.553 nan 8.150 nan 0.000 0.501 20 T N -0.007 114.505 114.554 -0.071 0.000 3.016 20 T HA 0.366 4.716 4.350 -0.000 0.000 0.271 20 T C 0.124 174.720 174.700 -0.172 0.000 0.968 20 T CA 0.049 62.088 62.100 -0.102 0.000 0.891 20 T CB -0.386 68.441 68.868 -0.069 0.000 1.149 20 T HN 0.510 nan 8.240 nan 0.000 0.524 21 L N 1.756 122.885 121.223 -0.155 0.000 2.346 21 L HA 0.868 5.208 4.340 -0.000 0.000 0.276 21 L C -1.377 175.380 176.870 -0.189 0.000 1.006 21 L CA -0.955 53.770 54.840 -0.191 0.000 0.817 21 L CB 1.768 43.763 42.059 -0.108 0.000 1.272 21 L HN 0.214 nan 8.230 nan 0.000 0.421 22 A N 5.852 128.521 122.820 -0.253 0.000 2.359 22 A HA 0.647 4.967 4.320 -0.000 0.000 0.303 22 A C -0.903 176.662 177.584 -0.032 0.000 1.066 22 A CA -0.530 51.427 52.037 -0.132 0.000 0.730 22 A CB 0.923 19.833 19.000 -0.149 0.000 1.211 22 A HN 0.671 nan 8.150 nan 0.000 0.439 23 I N 2.720 123.297 120.570 0.012 0.000 2.371 23 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 23 I C -0.073 176.088 176.117 0.074 0.000 1.028 23 I CA -0.458 60.865 61.300 0.038 0.000 1.345 23 I CB 1.589 39.601 38.000 0.020 0.000 1.407 23 I HN 0.470 nan 8.210 nan 0.000 0.501 24 V N 5.727 125.698 119.914 0.095 0.000 2.276 24 V HA 0.476 4.596 4.120 -0.000 0.000 0.268 24 V C -2.478 173.662 176.094 0.076 0.000 1.032 24 V CA -1.898 60.471 62.300 0.114 0.000 0.810 24 V CB 0.397 32.322 31.823 0.171 0.000 1.060 24 V HN 0.471 nan 8.190 nan 0.000 0.446 25 P HA 0.311 nan 4.420 nan 0.000 0.274 25 P C 0.874 178.195 177.300 0.036 0.000 1.256 25 P CA 0.369 63.488 63.100 0.032 0.000 0.795 25 P CB 1.743 33.449 31.700 0.010 0.000 1.038 26 G N -0.448 108.362 108.800 0.016 0.000 2.486 26 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.210 26 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.210 26 G C 0.213 175.106 174.900 -0.012 0.000 1.168 26 G CA 0.389 45.493 45.100 0.007 0.000 0.820 26 G HN 0.532 nan 8.290 nan 0.000 0.544 27 D N 0.644 121.033 120.400 -0.019 0.000 2.312 27 D HA 0.284 4.924 4.640 -0.000 0.000 0.252 27 D C -1.510 174.775 176.300 -0.026 0.000 1.150 27 D CA -2.351 51.630 54.000 -0.032 0.000 0.870 27 D CB 1.956 42.736 40.800 -0.034 0.000 1.153 27 D HN -0.035 nan 8.370 nan 0.000 0.457 28 P HA -0.041 nan 4.420 nan 0.000 0.222 28 P C 0.439 177.730 177.300 -0.015 0.000 1.147 28 P CA 0.661 63.757 63.100 -0.006 0.000 0.790 28 P CB 0.348 32.041 31.700 -0.011 0.000 0.780 29 D N -0.983 119.397 120.400 -0.032 0.000 2.277 29 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 29 D C 1.841 178.094 176.300 -0.078 0.000 0.962 29 D CA 0.622 54.594 54.000 -0.046 0.000 0.865 29 D CB -0.165 40.611 40.800 -0.039 0.000 0.939 29 D HN 0.195 nan 8.370 nan 0.000 0.510 30 R N 0.714 121.171 120.500 -0.071 0.000 2.307 30 R HA -0.000 4.340 4.340 -0.000 0.000 0.199 30 R C 1.924 178.145 176.300 -0.131 0.000 1.000 30 R CA 0.056 56.105 56.100 -0.086 0.000 1.023 30 R CB 0.215 30.483 30.300 -0.053 0.000 0.908 30 R HN -0.037 nan 8.270 nan 0.000 0.473 31 V N 0.865 120.693 119.914 -0.144 0.000 2.237 31 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 31 V C 2.339 178.143 176.094 -0.484 0.000 1.046 31 V CA 2.178 64.357 62.300 -0.201 0.000 1.007 31 V CB -0.546 31.231 31.823 -0.077 0.000 0.638 31 V HN 0.445 nan 8.190 nan 0.000 0.445 32 E N 0.414 120.157 120.200 -0.761 0.000 2.058 32 E HA -0.325 4.025 4.350 -0.000 0.000 0.194 32 E C 2.253 178.478 176.600 -0.625 0.000 0.997 32 E CA 1.749 57.426 56.400 -1.203 0.000 0.801 32 E CB -0.099 28.985 29.700 -1.027 0.000 0.746 32 E HN 0.416 nan 8.360 nan 0.000 0.450 33 K N 0.471 120.651 120.400 -0.367 0.000 2.127 33 K HA -0.185 4.135 4.320 -0.000 0.000 0.212 33 K C 2.030 178.520 176.600 -0.183 0.000 1.050 33 K CA 1.864 58.020 56.287 -0.218 0.000 0.929 33 K CB -0.302 32.110 32.500 -0.146 0.000 0.715 33 K HN 0.259 nan 8.250 nan 0.000 0.457 34 I N -0.701 119.757 120.570 -0.187 0.000 2.277 34 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 34 I C 2.154 178.197 176.117 -0.123 0.000 1.094 34 I CA 0.977 62.203 61.300 -0.122 0.000 1.393 34 I CB -0.283 37.665 38.000 -0.086 0.000 1.078 34 I HN 0.150 nan 8.210 nan 0.000 0.417 35 A N 0.845 123.550 122.820 -0.191 0.000 1.948 35 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 35 A C 2.489 180.025 177.584 -0.079 0.000 1.177 35 A CA 2.027 53.996 52.037 -0.112 0.000 0.636 35 A CB -0.923 17.991 19.000 -0.143 0.000 0.815 35 A HN 0.447 nan 8.150 nan 0.000 0.449 36 A N -0.600 122.127 122.820 -0.154 0.000 2.019 36 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 36 A C 1.891 179.449 177.584 -0.044 0.000 1.164 36 A CA 1.286 53.269 52.037 -0.090 0.000 0.644 36 A CB -0.427 18.500 19.000 -0.122 0.000 0.805 36 A HN 0.438 nan 8.150 nan 0.000 0.449 37 L N -1.121 120.073 121.223 -0.048 0.000 2.633 37 L HA 0.026 4.366 4.340 -0.000 0.000 0.235 37 L C 0.863 177.727 176.870 -0.010 0.000 1.163 37 L CA 0.792 55.616 54.840 -0.027 0.000 0.859 37 L CB -0.821 41.221 42.059 -0.028 0.000 0.973 37 L HN 0.517 nan 8.230 nan 0.000 0.451 38 M N -1.712 117.887 119.600 -0.001 0.000 2.821 38 M HA 0.339 4.819 4.480 -0.000 0.000 0.294 38 M C -0.695 175.620 176.300 0.025 0.000 1.195 38 M CA -0.898 54.410 55.300 0.013 0.000 0.784 38 M CB 1.325 33.936 32.600 0.019 0.000 1.755 38 M HN -0.201 nan 8.290 nan 0.000 0.477 39 D N 1.185 121.603 120.400 0.029 0.000 2.253 39 D HA 0.222 4.862 4.640 -0.000 0.000 0.249 39 D C -0.436 175.894 176.300 0.050 0.000 1.049 39 D CA -0.146 53.873 54.000 0.033 0.000 0.929 39 D CB 0.843 41.657 40.800 0.023 0.000 1.176 39 D HN 0.406 nan 8.370 nan 0.000 0.437 40 K N -0.716 119.715 120.400 0.052 0.000 3.451 40 K HA -0.149 4.171 4.320 -0.000 0.000 0.273 40 K C -2.449 174.209 176.600 0.096 0.000 0.944 40 K CA 0.176 56.498 56.287 0.059 0.000 0.734 40 K CB -1.795 30.727 32.500 0.037 0.000 1.437 40 K HN 0.318 nan 8.250 nan 0.000 0.454 41 P HA 0.222 nan 4.420 nan 0.000 0.276 41 P C -0.349 177.124 177.300 0.289 0.000 1.243 41 P CA -0.343 62.939 63.100 0.304 0.000 0.768 41 P CB 1.112 33.020 31.700 0.346 0.000 0.856 42 V N 4.181 124.187 119.914 0.153 0.000 2.638 42 V HA 0.286 4.405 4.120 -0.000 0.000 0.306 42 V C 0.130 175.752 176.094 -0.787 0.000 1.052 42 V CA -0.899 61.251 62.300 -0.251 0.000 0.885 42 V CB 2.250 33.989 31.823 -0.139 0.000 0.999 42 V HN 0.413 nan 8.190 nan 0.000 0.424 43 K N 3.928 123.470 120.400 -1.430 0.000 2.322 43 K HA 0.403 4.723 4.320 -0.000 0.000 0.283 43 K C 0.261 176.454 176.600 -0.678 0.000 1.042 43 K CA -0.196 55.114 56.287 -1.629 0.000 0.958 43 K CB 0.787 32.483 32.500 -1.339 0.000 0.984 43 K HN 0.648 nan 8.250 nan 0.000 0.473 44 L N 2.514 123.461 121.223 -0.461 0.000 2.347 44 L HA 0.329 4.669 4.340 -0.000 0.000 0.196 44 L C 0.472 177.261 176.870 -0.134 0.000 1.072 44 L CA 0.202 54.918 54.840 -0.208 0.000 0.817 44 L CB 0.347 42.349 42.059 -0.096 0.000 1.029 44 L HN 0.775 nan 8.230 nan 0.000 0.478 45 A N -1.151 121.610 122.820 -0.099 0.000 2.610 45 A HA 0.609 4.929 4.320 -0.000 0.000 0.291 45 A C -1.176 176.358 177.584 -0.083 0.000 1.086 45 A CA -0.267 51.725 52.037 -0.075 0.000 0.677 45 A CB 1.794 20.831 19.000 0.062 0.000 1.278 45 A HN -0.111 nan 8.150 nan 0.000 0.414 46 S N 0.708 116.248 115.700 -0.266 0.000 2.737 46 S HA 0.623 5.093 4.470 -0.000 0.000 0.269 46 S C -1.643 172.701 174.600 -0.426 0.000 1.150 46 S CA -0.495 57.594 58.200 -0.186 0.000 1.077 46 S CB 0.239 63.385 63.200 -0.090 0.000 1.075 46 S HN 0.720 nan 8.310 nan 0.000 0.476 47 H N 3.118 122.258 119.070 0.118 0.000 2.679 47 H HA 0.549 5.105 4.556 -0.000 0.000 0.360 47 H C 0.612 176.024 175.328 0.140 0.000 1.105 47 H CA -0.482 55.632 56.048 0.109 0.000 1.196 47 H CB 1.632 31.458 29.762 0.106 0.000 1.636 47 H HN 0.745 nan 8.280 nan 0.000 0.531 48 R N 0.374 120.976 120.500 0.170 0.000 3.630 48 R HA -0.246 4.094 4.340 -0.000 0.000 0.547 48 R C 1.347 177.576 176.300 -0.118 0.000 0.241 48 R CA 1.947 58.065 56.100 0.029 0.000 1.698 48 R CB -0.633 29.707 30.300 0.066 0.000 0.916 48 R HN 0.817 nan 8.270 nan 0.000 0.601 49 E N 1.530 121.488 120.200 -0.403 0.000 2.511 49 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 49 E C -0.232 176.103 176.600 -0.441 0.000 1.066 49 E CA 0.870 56.991 56.400 -0.465 0.000 0.871 49 E CB -0.009 29.362 29.700 -0.548 0.000 0.863 49 E HN 0.303 nan 8.360 nan 0.000 0.520 50 F N 1.818 121.812 119.950 0.073 0.000 2.313 50 F HA 0.312 4.839 4.527 -0.000 0.000 0.369 50 F C 0.181 176.034 175.800 0.088 0.000 1.109 50 F CA -0.571 57.481 58.000 0.086 0.000 1.132 50 F CB 1.463 40.529 39.000 0.110 0.000 1.291 50 F HN -0.332 nan 8.300 nan 0.000 0.496 51 T N 2.049 116.743 114.554 0.233 0.000 2.779 51 T HA 0.519 4.869 4.350 -0.000 0.000 0.280 51 T C -0.112 174.746 174.700 0.264 0.000 0.987 51 T CA -0.578 61.649 62.100 0.212 0.000 0.966 51 T CB 1.216 70.194 68.868 0.184 0.000 0.933 51 T HN 0.409 nan 8.240 nan 0.000 0.442 52 T N 3.318 118.026 114.554 0.256 0.000 2.812 52 T HA 0.502 4.852 4.350 -0.000 0.000 0.282 52 T C -1.145 173.716 174.700 0.267 0.000 0.990 52 T CA -0.632 61.614 62.100 0.243 0.000 0.960 52 T CB 0.762 69.719 68.868 0.148 0.000 0.948 52 T HN 0.457 nan 8.240 nan 0.000 0.438 53 W N 1.709 123.025 121.300 0.027 0.000 2.781 53 W HA 0.667 5.327 4.660 -0.000 0.000 0.345 53 W C 0.222 176.748 176.519 0.011 0.000 1.085 53 W CA -1.099 56.255 57.345 0.015 0.000 1.198 53 W CB 1.325 30.791 29.460 0.011 0.000 1.423 53 W HN 0.378 nan 8.180 nan 0.000 0.532 54 R N 1.476 122.086 120.500 0.184 0.000 2.664 54 R HA 0.882 5.222 4.340 -0.000 0.000 0.286 54 R C -0.616 175.778 176.300 0.158 0.000 0.967 54 R CA -0.370 55.803 56.100 0.122 0.000 0.933 54 R CB 1.519 31.844 30.300 0.041 0.000 1.146 54 R HN 0.648 nan 8.270 nan 0.000 0.468 55 A N 2.279 125.167 122.820 0.113 0.000 2.533 55 A HA 0.496 4.816 4.320 -0.000 0.000 0.293 55 A C -1.569 176.048 177.584 0.054 0.000 1.228 55 A CA -0.676 51.420 52.037 0.099 0.000 0.689 55 A CB 1.754 20.819 19.000 0.108 0.000 1.303 55 A HN 0.685 nan 8.150 nan 0.000 0.444 56 E N -0.523 119.702 120.200 0.042 0.000 2.248 56 E HA 0.574 4.924 4.350 -0.000 0.000 0.267 56 E C -2.158 174.453 176.600 0.018 0.000 0.877 56 E CA -0.619 55.795 56.400 0.025 0.000 0.759 56 E CB 2.122 31.835 29.700 0.022 0.000 1.182 56 E HN 0.395 nan 8.360 nan 0.000 0.418 57 L N 3.900 125.128 121.223 0.009 0.000 2.404 57 L HA 0.275 4.615 4.340 -0.000 0.000 0.272 57 L C -0.998 175.873 176.870 0.001 0.000 0.980 57 L CA -0.094 54.749 54.840 0.004 0.000 0.836 57 L CB 1.408 43.467 42.059 0.000 0.000 1.238 57 L HN 0.552 nan 8.230 nan 0.000 0.408 58 D N 4.356 124.757 120.400 0.002 0.000 2.701 58 D HA -0.215 4.425 4.640 -0.000 0.000 0.235 58 D C 1.139 177.439 176.300 0.001 0.000 1.155 58 D CA 1.520 55.520 54.000 0.001 0.000 0.649 58 D CB -0.875 39.924 40.800 -0.002 0.000 1.050 58 D HN 1.148 nan 8.370 nan 0.000 0.425 59 G N -0.839 107.963 108.800 0.003 0.000 2.148 59 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 59 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 59 G C 0.181 175.082 174.900 0.002 0.000 0.981 59 G CA 0.643 45.745 45.100 0.003 0.000 0.670 59 G HN 0.437 nan 8.290 nan 0.000 0.528 60 K N 0.380 120.780 120.400 0.001 0.000 2.316 60 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 60 K C -2.923 173.677 176.600 -0.001 0.000 0.934 60 K CA -2.033 54.252 56.287 -0.002 0.000 0.802 60 K CB 2.715 35.211 32.500 -0.007 0.000 1.171 60 K HN -0.058 nan 8.250 nan 0.000 0.426 61 P HA 0.144 nan 4.420 nan 0.000 0.271 61 P C -0.831 176.466 177.300 -0.005 0.000 1.216 61 P CA -0.329 62.772 63.100 0.001 0.000 0.771 61 P CB 0.691 32.389 31.700 -0.003 0.000 0.864 62 V N 4.920 124.837 119.914 0.006 0.000 2.760 62 V HA 0.363 4.483 4.120 -0.000 0.000 0.309 62 V C -0.204 175.903 176.094 0.021 0.000 1.077 62 V CA -0.679 61.621 62.300 0.000 0.000 0.910 62 V CB 2.299 34.124 31.823 0.004 0.000 1.008 62 V HN 0.383 nan 8.190 nan 0.000 0.424 63 I N 4.454 125.029 120.570 0.009 0.000 2.359 63 I HA 0.471 4.641 4.170 -0.000 0.000 0.294 63 I C -0.220 175.933 176.117 0.059 0.000 0.987 63 I CA -0.459 60.866 61.300 0.042 0.000 1.225 63 I CB 1.855 39.868 38.000 0.022 0.000 1.366 63 I HN 0.251 nan 8.210 nan 0.000 0.466 64 V N 5.614 125.595 119.914 0.111 0.000 2.417 64 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 64 V C -0.258 175.925 176.094 0.148 0.000 1.024 64 V CA -0.480 61.883 62.300 0.105 0.000 0.861 64 V CB 1.998 33.866 31.823 0.074 0.000 0.985 64 V HN 0.906 nan 8.190 nan 0.000 0.436 65 C N 4.925 124.306 119.300 0.135 0.000 2.642 65 C HA 0.671 5.131 4.460 -0.000 0.000 0.344 65 C C 0.430 175.522 174.990 0.170 0.000 1.110 65 C CA -0.400 58.721 59.018 0.171 0.000 1.298 65 C CB 1.017 28.861 27.740 0.174 0.000 1.827 65 C HN 1.062 nan 8.230 nan 0.000 0.467 66 S N 3.380 119.188 115.700 0.181 0.000 2.592 66 S HA 0.425 4.895 4.470 -0.000 0.000 0.271 66 S C 0.899 175.632 174.600 0.222 0.000 1.326 66 S CA 0.399 58.686 58.200 0.145 0.000 1.024 66 S CB 1.350 64.598 63.200 0.081 0.000 0.921 66 S HN 1.052 nan 8.310 nan 0.000 0.527 67 T N -1.491 113.148 114.554 0.142 0.000 2.990 67 T HA 0.535 4.885 4.350 -0.000 0.000 0.249 67 T C 1.194 175.909 174.700 0.026 0.000 1.039 67 T CA 0.291 62.498 62.100 0.179 0.000 1.036 67 T CB -0.843 68.096 68.868 0.118 0.000 0.994 67 T HN 1.903 nan 8.240 nan 0.000 0.489 68 G N 1.527 110.289 108.800 -0.064 0.000 2.782 68 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.228 68 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.228 68 G C -0.626 174.239 174.900 -0.058 0.000 1.372 68 G CA -0.494 44.533 45.100 -0.122 0.000 0.862 68 G HN 0.631 nan 8.290 nan 0.000 0.547 69 I N 2.259 122.792 120.570 -0.063 0.000 2.371 69 I HA 0.538 4.708 4.170 -0.000 0.000 0.290 69 I C 1.084 177.189 176.117 -0.020 0.000 1.028 69 I CA 1.230 62.509 61.300 -0.035 0.000 1.345 69 I CB 0.697 38.670 38.000 -0.045 0.000 1.407 69 I HN 1.993 nan 8.210 nan 0.000 0.501 70 G N 3.912 112.710 108.800 -0.003 0.000 2.619 70 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 70 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 70 G C 0.504 175.407 174.900 0.005 0.000 1.256 70 G CA -0.491 44.611 45.100 0.002 0.000 0.826 70 G HN 0.907 nan 8.290 nan 0.000 0.619 71 G N 0.574 109.375 108.800 0.002 0.000 2.545 71 G HA2 0.000 3.960 3.960 -0.000 0.000 0.217 71 G HA3 0.000 3.960 3.960 -0.000 0.000 0.217 71 G C 0.192 175.097 174.900 0.008 0.000 1.218 71 G CA 2.369 47.469 45.100 -0.000 0.000 0.787 71 G HN 0.733 nan 8.290 nan 0.000 0.571 72 P HA -0.192 nan 4.420 nan 0.000 0.214 72 P C 2.537 179.866 177.300 0.047 0.000 1.172 72 P CA 2.859 65.963 63.100 0.006 0.000 0.925 72 P CB -0.396 31.303 31.700 -0.001 0.000 0.793 73 S N -2.228 113.515 115.700 0.072 0.000 2.402 73 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 73 S C 1.926 176.664 174.600 0.231 0.000 1.021 73 S CA 1.881 60.194 58.200 0.188 0.000 0.974 73 S CB -1.945 61.314 63.200 0.099 0.000 0.800 73 S HN 0.114 nan 8.310 nan 0.000 0.484 74 T N 3.057 117.677 114.554 0.110 0.000 2.684 74 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 74 T C 2.313 177.012 174.700 -0.003 0.000 1.036 74 T CA 1.977 64.114 62.100 0.061 0.000 1.148 74 T CB -0.839 68.031 68.868 0.004 0.000 0.863 74 T HN 0.805 nan 8.240 nan 0.000 0.436 75 S N 1.248 116.948 115.700 -0.000 0.000 2.419 75 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 75 S C 2.050 176.649 174.600 -0.002 0.000 1.019 75 S CA 0.832 59.035 58.200 0.005 0.000 0.982 75 S CB -0.783 62.515 63.200 0.165 0.000 0.789 75 S HN 0.531 nan 8.310 nan 0.000 0.490 76 I N 1.926 122.479 120.570 -0.029 0.000 2.193 76 I HA -0.048 4.122 4.170 -0.000 0.000 0.240 76 I C 3.177 179.162 176.117 -0.219 0.000 1.084 76 I CA 1.039 62.246 61.300 -0.154 0.000 1.365 76 I CB -0.987 36.833 38.000 -0.300 0.000 1.064 76 I HN 0.433 nan 8.210 nan 0.000 0.410 77 A N 0.872 123.565 122.820 -0.213 0.000 1.883 77 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 77 A C 2.443 179.992 177.584 -0.058 0.000 1.186 77 A CA 1.994 53.922 52.037 -0.183 0.000 0.624 77 A CB -1.053 17.982 19.000 0.057 0.000 0.822 77 A HN 0.251 nan 8.150 nan 0.000 0.444 78 V N 0.163 120.008 119.914 -0.115 0.000 2.261 78 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 78 V C 2.633 178.639 176.094 -0.147 0.000 1.047 78 V CA 2.502 64.627 62.300 -0.292 0.000 1.015 78 V CB -0.862 30.599 31.823 -0.603 0.000 0.642 78 V HN 0.765 nan 8.190 nan 0.000 0.446 79 E N 0.984 121.122 120.200 -0.102 0.000 2.049 79 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 79 E C 2.065 178.686 176.600 0.034 0.000 1.007 79 E CA 2.234 58.628 56.400 -0.010 0.000 0.809 79 E CB -0.353 29.370 29.700 0.039 0.000 0.749 79 E HN 0.703 nan 8.360 nan 0.000 0.450 80 E N -0.194 120.013 120.200 0.012 0.000 2.152 80 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 80 E C 2.338 178.976 176.600 0.063 0.000 0.983 80 E CA 0.847 57.264 56.400 0.029 0.000 0.818 80 E CB -0.129 29.563 29.700 -0.013 0.000 0.758 80 E HN 0.310 nan 8.360 nan 0.000 0.467 81 L N 0.757 122.045 121.223 0.109 0.000 2.083 81 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 81 L C 2.592 179.574 176.870 0.186 0.000 1.083 81 L CA 0.914 55.853 54.840 0.166 0.000 0.752 81 L CB -0.418 41.819 42.059 0.297 0.000 0.899 81 L HN 0.139 nan 8.230 nan 0.000 0.433 82 A N -0.530 122.450 122.820 0.267 0.000 1.902 82 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 82 A C 2.207 179.858 177.584 0.112 0.000 1.181 82 A CA 1.498 53.669 52.037 0.223 0.000 0.623 82 A CB -0.453 18.670 19.000 0.205 0.000 0.818 82 A HN 0.472 nan 8.150 nan 0.000 0.443 83 Q N -1.155 118.698 119.800 0.088 0.000 2.124 83 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 83 Q C 1.298 177.327 176.000 0.048 0.000 0.977 83 Q CA 0.974 56.813 55.803 0.060 0.000 0.850 83 Q CB -0.208 28.563 28.738 0.054 0.000 0.901 83 Q HN 0.468 nan 8.270 nan 0.000 0.429 84 L N -1.129 120.124 121.223 0.050 0.000 2.599 84 L HA 0.102 4.442 4.340 -0.000 0.000 0.230 84 L C 1.321 178.203 176.870 0.020 0.000 1.141 84 L CA 1.489 56.348 54.840 0.032 0.000 0.877 84 L CB -0.100 41.977 42.059 0.030 0.000 1.009 84 L HN 0.394 nan 8.230 nan 0.000 0.447 85 G N -1.454 107.362 108.800 0.026 0.000 2.192 85 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.193 85 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.193 85 G C 0.419 175.304 174.900 -0.025 0.000 0.999 85 G CA -0.399 44.706 45.100 0.007 0.000 0.659 85 G HN 0.091 nan 8.290 nan 0.000 0.503 86 I N 0.966 121.506 120.570 -0.050 0.000 2.648 86 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 86 I C 1.338 177.343 176.117 -0.186 0.000 1.153 86 I CA 0.343 61.517 61.300 -0.210 0.000 1.426 86 I CB 1.003 38.767 38.000 -0.392 0.000 1.381 86 I HN 0.072 nan 8.210 nan 0.000 0.571 87 R N 2.870 123.230 120.500 -0.233 0.000 2.435 87 R HA 0.187 4.527 4.340 -0.000 0.000 0.221 87 R C -0.111 176.132 176.300 -0.094 0.000 0.885 87 R CA 0.302 56.356 56.100 -0.075 0.000 1.018 87 R CB 0.417 30.701 30.300 -0.027 0.000 1.259 87 R HN 0.534 nan 8.270 nan 0.000 0.597 88 T N 1.237 115.616 114.554 -0.290 0.000 2.812 88 T HA 0.592 4.942 4.350 -0.000 0.000 0.282 88 T C -0.876 173.590 174.700 -0.390 0.000 0.990 88 T CA -0.283 61.712 62.100 -0.174 0.000 0.960 88 T CB 1.288 70.099 68.868 -0.095 0.000 0.948 88 T HN -0.161 nan 8.240 nan 0.000 0.438 89 F N 2.606 122.553 119.950 -0.005 0.000 2.477 89 F HA 0.541 5.068 4.527 -0.000 0.000 0.335 89 F C -0.176 175.620 175.800 -0.007 0.000 1.130 89 F CA -1.044 56.952 58.000 -0.006 0.000 0.948 89 F CB 1.303 40.295 39.000 -0.014 0.000 1.154 89 F HN 0.179 nan 8.300 nan 0.000 0.439 90 L N 4.417 125.716 121.223 0.126 0.000 2.298 90 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 90 L C -0.087 176.831 176.870 0.079 0.000 1.013 90 L CA -0.679 54.207 54.840 0.076 0.000 0.824 90 L CB 1.848 43.925 42.059 0.029 0.000 1.221 90 L HN 0.616 nan 8.230 nan 0.000 0.418 91 R N 4.051 124.590 120.500 0.065 0.000 2.368 91 R HA 0.522 4.862 4.340 -0.000 0.000 0.302 91 R C -1.056 175.261 176.300 0.028 0.000 1.002 91 R CA -0.528 55.602 56.100 0.050 0.000 0.929 91 R CB 1.528 31.851 30.300 0.037 0.000 1.073 91 R HN 0.480 nan 8.270 nan 0.000 0.464 92 I N 3.898 124.483 120.570 0.025 0.000 2.447 92 I HA 0.516 4.686 4.170 -0.000 0.000 0.287 92 I C -0.714 175.410 176.117 0.012 0.000 1.023 92 I CA -0.067 61.241 61.300 0.013 0.000 1.083 92 I CB 1.394 39.399 38.000 0.008 0.000 1.245 92 I HN 0.857 nan 8.210 nan 0.000 0.434 93 G N 4.646 113.452 108.800 0.009 0.000 3.105 93 G HA2 0.722 4.682 3.960 -0.000 0.000 0.277 93 G HA3 0.722 4.682 3.960 -0.000 0.000 0.277 93 G C -1.016 173.892 174.900 0.013 0.000 1.375 93 G CA -0.393 44.714 45.100 0.012 0.000 0.962 93 G HN 0.583 nan 8.290 nan 0.000 0.541 94 T N -2.891 111.675 114.554 0.019 0.000 2.887 94 T HA 0.729 5.079 4.350 -0.000 0.000 0.288 94 T C -0.502 174.219 174.700 0.034 0.000 1.021 94 T CA -0.634 61.482 62.100 0.026 0.000 1.000 94 T CB 2.052 70.937 68.868 0.029 0.000 1.034 94 T HN 0.851 nan 8.240 nan 0.000 0.467 95 T N 0.141 114.714 114.554 0.032 0.000 2.843 95 T HA 0.705 5.055 4.350 -0.000 0.000 0.302 95 T C -0.467 174.248 174.700 0.025 0.000 1.232 95 T CA -0.406 61.712 62.100 0.030 0.000 1.009 95 T CB 1.437 70.312 68.868 0.011 0.000 1.254 95 T HN 1.167 nan 8.240 nan 0.000 0.504 96 G N 1.360 110.175 108.800 0.024 0.000 2.368 96 G HA2 0.653 4.613 3.960 -0.000 0.000 0.320 96 G HA3 0.653 4.613 3.960 -0.000 0.000 0.320 96 G C -0.093 174.806 174.900 -0.001 0.000 1.158 96 G CA -0.258 44.852 45.100 0.015 0.000 0.912 96 G HN 0.975 nan 8.290 nan 0.000 0.456 97 A N 1.940 124.739 122.820 -0.034 0.000 2.371 97 A HA 0.567 4.887 4.320 -0.000 0.000 0.257 97 A C 1.062 178.599 177.584 -0.078 0.000 1.089 97 A CA -0.404 51.579 52.037 -0.089 0.000 0.794 97 A CB 0.323 19.245 19.000 -0.130 0.000 1.029 97 A HN 1.270 nan 8.150 nan 0.000 0.488 98 I N -2.225 118.274 120.570 -0.119 0.000 4.154 98 I HA 0.230 4.400 4.170 -0.000 0.000 0.334 98 I C -0.037 176.028 176.117 -0.087 0.000 1.371 98 I CA -0.314 60.940 61.300 -0.077 0.000 1.110 98 I CB 0.184 38.125 38.000 -0.099 0.000 1.085 98 I HN 0.333 nan 8.210 nan 0.000 0.398 99 Q N 3.058 122.758 119.800 -0.167 0.000 2.235 99 Q HA 0.349 4.689 4.340 -0.000 0.000 0.250 99 Q C -1.784 174.085 176.000 -0.218 0.000 0.909 99 Q CA -2.052 53.633 55.803 -0.196 0.000 0.910 99 Q CB 1.597 30.112 28.738 -0.371 0.000 1.223 99 Q HN 0.068 nan 8.270 nan 0.000 0.432 100 P HA -0.132 nan 4.420 nan 0.000 0.229 100 P C 0.723 178.004 177.300 -0.032 0.000 1.160 100 P CA 1.322 64.400 63.100 -0.036 0.000 0.777 100 P CB 0.152 31.869 31.700 0.029 0.000 0.814 101 H N -1.345 117.694 119.070 -0.052 0.000 2.551 101 H HA 0.237 4.793 4.556 -0.000 0.000 0.266 101 H C 0.653 175.936 175.328 -0.075 0.000 0.964 101 H CA -0.312 55.712 56.048 -0.041 0.000 1.180 101 H CB -0.437 29.310 29.762 -0.026 0.000 1.408 101 H HN 0.115 nan 8.280 nan 0.000 0.563 102 I N 3.208 123.450 120.570 -0.547 0.000 2.371 102 I HA 0.055 4.225 4.170 -0.000 0.000 0.290 102 I C -0.198 175.837 176.117 -0.137 0.000 1.028 102 I CA -0.345 60.697 61.300 -0.430 0.000 1.345 102 I CB 0.799 38.438 38.000 -0.601 0.000 1.407 102 I HN 0.114 nan 8.210 nan 0.000 0.501 103 N N 4.993 123.694 118.700 0.003 0.000 2.430 103 N HA 0.319 5.059 4.740 -0.000 0.000 0.298 103 N C -0.616 174.912 175.510 0.030 0.000 1.130 103 N CA -0.592 52.472 53.050 0.024 0.000 0.894 103 N CB 2.138 40.660 38.487 0.058 0.000 1.209 103 N HN 0.156 nan 8.380 nan 0.000 0.503 104 V N 0.893 120.822 119.914 0.025 0.000 2.557 104 V HA 0.249 4.369 4.120 -0.000 0.000 0.301 104 V C 1.555 177.679 176.094 0.049 0.000 1.026 104 V CA 1.201 63.520 62.300 0.031 0.000 1.137 104 V CB -0.064 31.776 31.823 0.028 0.000 0.917 104 V HN 1.072 nan 8.190 nan 0.000 0.484 105 G N 3.630 112.466 108.800 0.059 0.000 2.307 105 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.210 105 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.210 105 G C -0.069 174.883 174.900 0.087 0.000 1.005 105 G CA -0.078 45.076 45.100 0.090 0.000 0.634 105 G HN 0.663 nan 8.290 nan 0.000 0.496 106 D N 0.627 121.069 120.400 0.070 0.000 2.382 106 D HA 0.464 5.104 4.640 -0.000 0.000 0.240 106 D C 0.509 176.822 176.300 0.021 0.000 1.146 106 D CA 0.150 54.187 54.000 0.061 0.000 0.897 106 D CB 1.726 42.636 40.800 0.183 0.000 1.197 106 D HN 0.235 nan 8.370 nan 0.000 0.432 107 V N 2.490 122.379 119.914 -0.041 0.000 2.435 107 V HA 0.319 4.439 4.120 -0.000 0.000 0.290 107 V C 0.104 176.196 176.094 -0.004 0.000 1.030 107 V CA -0.733 61.528 62.300 -0.066 0.000 0.881 107 V CB 1.252 32.972 31.823 -0.172 0.000 0.983 107 V HN 0.277 nan 8.190 nan 0.000 0.445 108 L N 5.405 126.632 121.223 0.008 0.000 2.305 108 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 108 L C -0.624 176.245 176.870 -0.001 0.000 1.013 108 L CA -0.747 54.109 54.840 0.027 0.000 0.819 108 L CB 1.836 43.906 42.059 0.020 0.000 1.227 108 L HN 0.326 nan 8.230 nan 0.000 0.417 109 V N 2.056 121.970 119.914 -0.000 0.000 2.394 109 V HA 0.312 4.432 4.120 -0.000 0.000 0.282 109 V C 0.339 176.429 176.094 -0.006 0.000 1.031 109 V CA -0.343 61.950 62.300 -0.013 0.000 0.881 109 V CB 1.718 33.525 31.823 -0.027 0.000 0.982 109 V HN 0.735 nan 8.190 nan 0.000 0.451 110 T N 3.419 117.966 114.554 -0.010 0.000 2.767 110 T HA 0.249 4.599 4.350 -0.000 0.000 0.288 110 T C 1.250 175.947 174.700 -0.005 0.000 0.963 110 T CA 0.016 62.109 62.100 -0.011 0.000 1.019 110 T CB 1.345 70.203 68.868 -0.017 0.000 0.923 110 T HN 0.937 nan 8.240 nan 0.000 0.468 111 T N 0.592 115.146 114.554 0.000 0.000 2.976 111 T HA 0.500 4.850 4.350 -0.000 0.000 0.257 111 T C 0.753 175.461 174.700 0.014 0.000 1.051 111 T CA 0.219 62.327 62.100 0.014 0.000 1.141 111 T CB 0.181 69.063 68.868 0.024 0.000 0.881 111 T HN 0.766 nan 8.240 nan 0.000 0.461 112 A N 0.041 122.860 122.820 -0.002 0.000 2.601 112 A HA 0.695 5.015 4.320 -0.000 0.000 0.291 112 A C -1.104 176.462 177.584 -0.030 0.000 1.075 112 A CA -0.831 51.202 52.037 -0.006 0.000 0.671 112 A CB 1.299 20.296 19.000 -0.005 0.000 1.277 112 A HN 0.176 nan 8.150 nan 0.000 0.417 113 S N -0.347 115.335 115.700 -0.031 0.000 2.536 113 S HA 0.580 5.050 4.470 -0.000 0.000 0.298 113 S C -0.434 174.115 174.600 -0.085 0.000 1.083 113 S CA -0.529 57.632 58.200 -0.065 0.000 0.995 113 S CB 1.698 64.868 63.200 -0.049 0.000 1.058 113 S HN 0.887 nan 8.310 nan 0.000 0.488 114 V N 3.411 123.222 119.914 -0.172 0.000 2.479 114 V HA 0.149 4.269 4.120 -0.000 0.000 0.281 114 V C 0.654 176.670 176.094 -0.130 0.000 1.031 114 V CA 0.080 62.242 62.300 -0.230 0.000 1.038 114 V CB -0.217 31.256 31.823 -0.582 0.000 0.981 114 V HN 0.685 nan 8.190 nan 0.000 0.478 115 R N 5.438 125.916 120.500 -0.036 0.000 2.609 115 R HA 0.278 4.618 4.340 -0.000 0.000 0.271 115 R C 0.067 176.411 176.300 0.074 0.000 1.403 115 R CA -0.054 56.063 56.100 0.029 0.000 1.138 115 R CB -0.003 30.338 30.300 0.069 0.000 1.142 115 R HN 0.669 nan 8.270 nan 0.000 0.559 116 L N 2.687 123.957 121.223 0.079 0.000 2.984 116 L HA 0.163 4.503 4.340 -0.000 0.000 0.246 116 L C 0.145 177.106 176.870 0.152 0.000 1.268 116 L CA -0.290 54.664 54.840 0.190 0.000 1.054 116 L CB -0.594 41.621 42.059 0.259 0.000 1.393 116 L HN 0.538 nan 8.230 nan 0.000 0.532 117 D N -1.448 119.015 120.400 0.106 0.000 2.553 117 D HA 0.307 4.947 4.640 -0.000 0.000 0.249 117 D C 0.709 177.057 176.300 0.080 0.000 1.062 117 D CA -0.366 53.679 54.000 0.076 0.000 1.085 117 D CB 1.999 42.827 40.800 0.047 0.000 1.350 117 D HN -0.058 nan 8.370 nan 0.000 0.575 118 G N -0.811 108.017 108.800 0.047 0.000 2.641 118 G HA2 0.182 4.142 3.960 -0.000 0.000 0.207 118 G HA3 0.182 4.142 3.960 -0.000 0.000 0.207 118 G C 1.351 176.247 174.900 -0.007 0.000 1.137 118 G CA 0.670 45.796 45.100 0.044 0.000 0.824 118 G HN 0.612 nan 8.290 nan 0.000 0.547 119 A N 1.757 124.528 122.820 -0.081 0.000 1.933 119 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 119 A C 2.699 180.384 177.584 0.168 0.000 1.175 119 A CA 2.503 54.463 52.037 -0.129 0.000 0.628 119 A CB -0.804 18.184 19.000 -0.019 0.000 0.814 119 A HN 0.784 nan 8.150 nan 0.000 0.444 120 S N 0.362 116.167 115.700 0.174 0.000 2.387 120 S HA -0.186 4.284 4.470 -0.000 0.000 0.230 120 S C 1.802 176.556 174.600 0.257 0.000 1.035 120 S CA 1.666 60.002 58.200 0.228 0.000 1.014 120 S CB -0.851 62.425 63.200 0.128 0.000 0.836 120 S HN 0.485 nan 8.310 nan 0.000 0.466 121 L N 0.684 122.040 121.223 0.222 0.000 2.201 121 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 121 L C 2.567 179.534 176.870 0.162 0.000 1.105 121 L CA 1.391 56.346 54.840 0.193 0.000 0.775 121 L CB -0.808 41.363 42.059 0.186 0.000 0.913 121 L HN 0.512 nan 8.230 nan 0.000 0.440 122 H N -1.572 117.453 119.070 -0.076 0.000 2.555 122 H HA -0.028 4.528 4.556 -0.000 0.000 0.269 122 H C 1.487 176.499 175.328 -0.527 0.000 0.988 122 H CA 0.720 56.583 56.048 -0.307 0.000 1.178 122 H CB 0.315 29.824 29.762 -0.421 0.000 1.373 122 H HN 0.348 nan 8.280 nan 0.000 0.588 123 F N -0.149 119.826 119.950 0.042 0.000 2.637 123 F HA 0.422 4.949 4.527 -0.001 0.000 0.284 123 F C 0.932 176.646 175.800 -0.143 0.000 1.105 123 F CA 0.082 58.045 58.000 -0.061 0.000 1.356 123 F CB 0.965 39.911 39.000 -0.091 0.000 1.096 123 F HN -0.031 nan 8.300 nan 0.000 0.616 124 A N 0.222 123.069 122.820 0.044 0.000 2.594 124 A HA 0.582 4.902 4.320 -0.000 0.000 0.296 124 A C -2.797 174.817 177.584 0.050 0.000 1.061 124 A CA -1.374 50.624 52.037 -0.065 0.000 0.689 124 A CB 0.555 19.337 19.000 -0.364 0.000 1.280 124 A HN -0.187 nan 8.150 nan 0.000 0.406 125 P HA 0.096 nan 4.420 nan 0.000 0.270 125 P C 0.885 178.271 177.300 0.143 0.000 1.223 125 P CA -0.241 62.916 63.100 0.095 0.000 0.785 125 P CB 0.679 32.431 31.700 0.088 0.000 0.923 126 L N 1.684 122.977 121.223 0.117 0.000 2.187 126 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 126 L C 2.241 179.190 176.870 0.132 0.000 1.100 126 L CA 1.816 56.730 54.840 0.123 0.000 0.765 126 L CB -1.160 40.958 42.059 0.098 0.000 0.904 126 L HN 0.434 nan 8.230 nan 0.000 0.437 127 E N -0.935 119.340 120.200 0.124 0.000 2.338 127 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 127 E C 0.738 177.408 176.600 0.117 0.000 1.007 127 E CA 0.108 56.569 56.400 0.101 0.000 0.849 127 E CB -0.740 29.008 29.700 0.079 0.000 0.774 127 E HN 0.443 nan 8.360 nan 0.000 0.506 128 F N 4.217 124.190 119.950 0.038 0.000 2.456 128 F HA 0.205 4.732 4.527 0.001 0.000 0.358 128 F C -1.990 173.829 175.800 0.032 0.000 1.095 128 F CA -2.570 55.452 58.000 0.036 0.000 1.216 128 F CB 0.739 39.766 39.000 0.044 0.000 1.125 128 F HN -0.169 nan 8.300 nan 0.000 0.549 129 P HA 0.123 nan 4.420 nan 0.000 0.276 129 P C -1.116 176.229 177.300 0.074 0.000 1.243 129 P CA -0.324 62.708 63.100 -0.113 0.000 0.768 129 P CB 1.216 32.775 31.700 -0.236 0.000 0.856 130 A N 4.152 127.036 122.820 0.107 0.000 3.063 130 A HA 0.245 4.565 4.320 -0.000 0.000 0.263 130 A C 0.324 177.946 177.584 0.063 0.000 1.736 130 A CA -0.339 51.767 52.037 0.116 0.000 1.408 130 A CB -0.958 18.085 19.000 0.071 0.000 1.108 130 A HN 0.479 nan 8.150 nan 0.000 0.621 131 V N 1.746 121.702 119.914 0.070 0.000 2.472 131 V HA 0.701 4.821 4.120 -0.000 0.000 0.290 131 V C 0.589 176.719 176.094 0.060 0.000 1.037 131 V CA -0.254 62.071 62.300 0.041 0.000 0.908 131 V CB 1.219 33.047 31.823 0.007 0.000 0.985 131 V HN 0.890 nan 8.190 nan 0.000 0.454 132 A N 4.410 127.260 122.820 0.048 0.000 2.386 132 A HA 0.383 4.703 4.320 -0.000 0.000 0.248 132 A C 0.124 177.754 177.584 0.077 0.000 1.082 132 A CA -0.026 52.042 52.037 0.051 0.000 0.789 132 A CB 0.130 19.148 19.000 0.031 0.000 1.025 132 A HN 1.092 nan 8.150 nan 0.000 0.490 133 D N 0.306 120.753 120.400 0.078 0.000 2.424 133 D HA 0.116 4.756 4.640 -0.000 0.000 0.244 133 D C 0.653 177.025 176.300 0.120 0.000 1.134 133 D CA -0.121 53.943 54.000 0.106 0.000 0.881 133 D CB 0.184 41.039 40.800 0.091 0.000 1.191 133 D HN 0.409 nan 8.370 nan 0.000 0.445 134 F N 2.773 122.733 119.950 0.017 0.000 2.134 134 F HA -0.092 4.436 4.527 0.001 0.000 0.299 134 F C 1.903 177.708 175.800 0.009 0.000 1.097 134 F CA 1.377 59.383 58.000 0.010 0.000 1.264 134 F CB 0.065 39.069 39.000 0.007 0.000 1.001 134 F HN 0.544 nan 8.300 nan 0.000 0.479 135 E N -0.446 119.773 120.200 0.031 0.000 2.085 135 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 135 E C 2.344 178.869 176.600 -0.124 0.000 0.994 135 E CA 1.698 58.054 56.400 -0.072 0.000 0.801 135 E CB -0.474 29.250 29.700 0.039 0.000 0.743 135 E HN 0.461 nan 8.360 nan 0.000 0.453 136 C N 0.141 119.404 119.300 -0.061 0.000 2.432 136 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 136 C C 2.861 177.795 174.990 -0.094 0.000 1.249 136 C CA 1.225 60.212 59.018 -0.052 0.000 1.725 136 C CB -0.954 26.784 27.740 -0.003 0.000 2.028 136 C HN 0.525 nan 8.230 nan 0.000 0.477 137 T N 0.296 114.777 114.554 -0.121 0.000 2.746 137 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 137 T C 1.794 176.372 174.700 -0.203 0.000 1.039 137 T CA 2.149 64.168 62.100 -0.136 0.000 1.142 137 T CB -0.544 68.253 68.868 -0.118 0.000 0.866 137 T HN 0.579 nan 8.240 nan 0.000 0.444 138 T N 1.878 116.220 114.554 -0.354 0.000 2.720 138 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 138 T C 2.364 176.949 174.700 -0.191 0.000 1.037 138 T CA 1.206 63.096 62.100 -0.349 0.000 1.144 138 T CB -0.528 68.019 68.868 -0.536 0.000 0.864 138 T HN 0.446 nan 8.240 nan 0.000 0.444 139 A N 0.971 123.700 122.820 -0.152 0.000 1.902 139 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 139 A C 2.290 179.828 177.584 -0.077 0.000 1.181 139 A CA 1.230 53.211 52.037 -0.093 0.000 0.623 139 A CB -0.791 18.167 19.000 -0.070 0.000 0.818 139 A HN 0.469 nan 8.150 nan 0.000 0.443 140 L N -0.778 120.398 121.223 -0.078 0.000 2.027 140 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 140 L C 2.551 179.379 176.870 -0.069 0.000 1.074 140 L CA 1.066 55.868 54.840 -0.063 0.000 0.745 140 L CB -0.562 41.464 42.059 -0.055 0.000 0.898 140 L HN 0.231 nan 8.230 nan 0.000 0.433 141 V N -0.202 119.663 119.914 -0.082 0.000 2.332 141 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 141 V C 2.403 178.455 176.094 -0.070 0.000 1.055 141 V CA 1.925 64.179 62.300 -0.076 0.000 1.038 141 V CB -0.383 31.389 31.823 -0.084 0.000 0.651 141 V HN 0.440 nan 8.190 nan 0.000 0.450 142 E N -0.307 119.850 120.200 -0.072 0.000 2.046 142 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 142 E C 2.346 178.918 176.600 -0.047 0.000 0.982 142 E CA 1.118 57.484 56.400 -0.057 0.000 0.800 142 E CB -0.352 29.314 29.700 -0.057 0.000 0.756 142 E HN 0.574 nan 8.360 nan 0.000 0.449 143 A N 1.371 124.162 122.820 -0.047 0.000 1.917 143 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 143 A C 2.368 179.928 177.584 -0.040 0.000 1.182 143 A CA 2.009 54.024 52.037 -0.037 0.000 0.633 143 A CB -0.806 18.172 19.000 -0.036 0.000 0.819 143 A HN 0.329 nan 8.150 nan 0.000 0.448 144 A N -0.826 121.960 122.820 -0.056 0.000 1.969 144 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 144 A C 2.104 179.650 177.584 -0.063 0.000 1.169 144 A CA 1.962 53.954 52.037 -0.075 0.000 0.635 144 A CB -0.385 18.558 19.000 -0.096 0.000 0.810 144 A HN 0.552 nan 8.150 nan 0.000 0.445 145 K N 0.218 120.586 120.400 -0.052 0.000 2.057 145 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 145 K C 2.325 178.909 176.600 -0.025 0.000 1.050 145 K CA 1.594 57.856 56.287 -0.041 0.000 0.935 145 K CB -0.153 32.324 32.500 -0.038 0.000 0.715 145 K HN 0.612 nan 8.250 nan 0.000 0.439 146 S N 0.597 116.284 115.700 -0.022 0.000 2.453 146 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 146 S C 1.751 176.351 174.600 0.000 0.000 1.005 146 S CA 0.896 59.090 58.200 -0.011 0.000 0.949 146 S CB -0.439 62.753 63.200 -0.012 0.000 0.774 146 S HN 0.477 nan 8.310 nan 0.000 0.510 147 I N -1.966 118.608 120.570 0.006 0.000 3.883 147 I HA 0.591 4.761 4.170 -0.000 0.000 0.326 147 I C 1.373 177.525 176.117 0.058 0.000 1.283 147 I CA 0.384 61.705 61.300 0.035 0.000 1.161 147 I CB -0.116 37.917 38.000 0.055 0.000 1.012 147 I HN 0.308 nan 8.210 nan 0.000 0.421 148 G N 1.180 109.995 108.800 0.024 0.000 2.179 148 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 148 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 148 G C 0.596 175.512 174.900 0.025 0.000 0.977 148 G CA 0.033 45.148 45.100 0.025 0.000 0.641 148 G HN 1.039 nan 8.290 nan 0.000 0.533 149 A N 0.473 123.289 122.820 -0.007 0.000 2.531 149 A HA 0.551 4.871 4.320 -0.000 0.000 0.236 149 A C 1.064 178.578 177.584 -0.115 0.000 1.062 149 A CA 1.482 53.447 52.037 -0.121 0.000 0.760 149 A CB 0.198 18.926 19.000 -0.452 0.000 0.995 149 A HN 1.861 nan 8.150 nan 0.000 0.501 150 T N 1.750 116.246 114.554 -0.097 0.000 2.727 150 T HA 0.486 4.836 4.350 -0.000 0.000 0.295 150 T C 0.072 174.629 174.700 -0.238 0.000 0.915 150 T CA 0.056 62.076 62.100 -0.134 0.000 1.066 150 T CB -0.377 68.448 68.868 -0.072 0.000 0.891 150 T HN 0.586 nan 8.240 nan 0.000 0.516 151 T N 5.300 119.665 114.554 -0.315 0.000 2.887 151 T HA 0.472 4.822 4.350 -0.000 0.000 0.288 151 T C -0.916 173.509 174.700 -0.457 0.000 1.021 151 T CA -0.744 61.178 62.100 -0.297 0.000 1.000 151 T CB 0.967 69.734 68.868 -0.169 0.000 1.034 151 T HN 0.709 nan 8.240 nan 0.000 0.467 152 H N 0.720 119.780 119.070 -0.018 0.000 2.600 152 H HA 0.567 5.122 4.556 -0.000 0.000 0.357 152 H C -1.076 174.247 175.328 -0.009 0.000 1.106 152 H CA -0.535 55.515 56.048 0.004 0.000 1.193 152 H CB 1.840 31.612 29.762 0.017 0.000 1.594 152 H HN 0.248 nan 8.280 nan 0.000 0.526 153 V N 2.174 122.153 119.914 0.108 0.000 2.448 153 V HA 0.723 4.843 4.120 -0.000 0.000 0.295 153 V C 0.482 176.609 176.094 0.055 0.000 1.025 153 V CA -0.278 62.053 62.300 0.052 0.000 0.859 153 V CB 1.452 33.288 31.823 0.021 0.000 0.988 153 V HN 1.080 nan 8.190 nan 0.000 0.431 154 G N 2.967 111.786 108.800 0.031 0.000 2.341 154 G HA2 0.446 4.406 3.960 -0.000 0.000 0.299 154 G HA3 0.446 4.406 3.960 -0.000 0.000 0.299 154 G C -1.444 173.452 174.900 -0.007 0.000 1.274 154 G CA -0.519 44.592 45.100 0.019 0.000 0.853 154 G HN 0.483 nan 8.290 nan 0.000 0.493 155 V N 0.555 120.457 119.914 -0.020 0.000 2.649 155 V HA 0.583 4.703 4.120 -0.000 0.000 0.292 155 V C 0.436 176.476 176.094 -0.091 0.000 1.055 155 V CA 0.027 62.297 62.300 -0.050 0.000 1.023 155 V CB 1.323 33.116 31.823 -0.049 0.000 0.992 155 V HN 0.758 nan 8.190 nan 0.000 0.480 156 T N 3.449 117.935 114.554 -0.112 0.000 2.856 156 T HA 0.634 4.984 4.350 -0.000 0.000 0.283 156 T C -0.035 174.529 174.700 -0.226 0.000 1.008 156 T CA -0.262 61.747 62.100 -0.152 0.000 0.997 156 T CB 1.607 70.418 68.868 -0.095 0.000 0.992 156 T HN 0.928 nan 8.240 nan 0.000 0.454 157 A N 2.313 124.934 122.820 -0.332 0.000 2.302 157 A HA 0.595 4.915 4.320 -0.000 0.000 0.295 157 A C 0.378 177.895 177.584 -0.110 0.000 1.235 157 A CA -0.397 51.401 52.037 -0.398 0.000 0.876 157 A CB 0.272 18.831 19.000 -0.735 0.000 1.133 157 A HN 0.627 nan 8.150 nan 0.000 0.533 158 S N 2.150 117.801 115.700 -0.081 0.000 2.594 158 S HA 0.535 5.005 4.470 -0.000 0.000 0.322 158 S C -0.169 174.443 174.600 0.021 0.000 1.085 158 S CA -0.316 57.879 58.200 -0.009 0.000 1.116 158 S CB 0.409 63.595 63.200 -0.024 0.000 0.979 158 S HN 1.052 nan 8.310 nan 0.000 0.465 159 S N 3.332 119.048 115.700 0.026 0.000 2.501 159 S HA 0.387 4.857 4.470 -0.000 0.000 0.301 159 S C 0.414 175.001 174.600 -0.022 0.000 1.096 159 S CA -0.589 57.609 58.200 -0.003 0.000 1.063 159 S CB 1.314 64.449 63.200 -0.107 0.000 1.042 159 S HN 0.682 nan 8.310 nan 0.000 0.494 160 D N 1.967 122.362 120.400 -0.009 0.000 2.348 160 D HA 0.096 4.736 4.640 -0.000 0.000 0.216 160 D C 0.849 177.134 176.300 -0.026 0.000 0.970 160 D CA 0.959 54.957 54.000 -0.004 0.000 0.889 160 D CB 0.134 40.949 40.800 0.025 0.000 0.912 160 D HN 0.739 nan 8.370 nan 0.000 0.524 161 T N -3.866 110.637 114.554 -0.084 0.000 2.930 161 T HA 0.312 4.662 4.350 -0.000 0.000 0.290 161 T C 0.514 175.155 174.700 -0.098 0.000 1.052 161 T CA -0.886 61.177 62.100 -0.062 0.000 1.017 161 T CB 1.256 70.073 68.868 -0.085 0.000 1.137 161 T HN -0.109 nan 8.240 nan 0.000 0.511 162 F N -0.525 119.293 119.950 -0.221 0.000 2.530 162 F HA 0.246 4.773 4.527 0.000 0.000 0.292 162 F C 0.985 176.450 175.800 -0.558 0.000 1.109 162 F CA 0.482 58.237 58.000 -0.408 0.000 1.450 162 F CB 0.020 38.728 39.000 -0.486 0.000 1.114 162 F HN 0.642 nan 8.300 nan 0.000 0.560 163 Y N 0.822 121.090 120.300 -0.054 0.000 2.344 163 Y HA 0.171 4.721 4.550 -0.000 0.000 0.261 163 Y C -0.461 175.268 175.900 -0.285 0.000 1.080 163 Y CA 0.444 58.464 58.100 -0.133 0.000 1.151 163 Y CB -2.006 36.460 38.460 0.010 0.000 1.059 163 Y HN -0.215 nan 8.280 nan 0.000 0.490 164 P HA -0.098 nan 4.420 nan 0.000 0.216 164 P C 1.573 178.579 177.300 -0.489 0.000 1.153 164 P CA 2.257 65.211 63.100 -0.245 0.000 0.848 164 P CB -0.254 31.361 31.700 -0.142 0.000 0.787 165 G N -0.083 108.293 108.800 -0.707 0.000 2.470 165 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 165 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 165 G C 1.383 175.836 174.900 -0.745 0.000 1.121 165 G CA 0.348 44.737 45.100 -1.184 0.000 0.766 165 G HN 0.386 nan 8.290 nan 0.000 0.553 166 Q N -0.528 118.822 119.800 -0.749 0.000 2.204 166 Q HA 0.198 4.537 4.340 -0.000 0.000 0.209 166 Q C 0.066 175.718 176.000 -0.581 0.000 0.861 166 Q CA -0.308 54.808 55.803 -1.144 0.000 0.971 166 Q CB 0.386 28.364 28.738 -1.268 0.000 1.095 166 Q HN 0.550 nan 8.270 nan 0.000 0.486 167 E N 1.575 121.562 120.200 -0.355 0.000 2.238 167 E HA -0.251 4.099 4.350 -0.000 0.000 0.219 167 E C -0.794 175.641 176.600 -0.275 0.000 1.275 167 E CA 0.205 56.447 56.400 -0.263 0.000 0.714 167 E CB -0.340 29.354 29.700 -0.009 0.000 1.154 167 E HN 0.336 nan 8.360 nan 0.000 0.363 168 R N -0.091 120.235 120.500 -0.289 0.000 2.308 168 R HA 0.160 4.500 4.340 -0.000 0.000 0.305 168 R C 0.363 176.568 176.300 -0.159 0.000 1.053 168 R CA -0.062 55.965 56.100 -0.120 0.000 0.957 168 R CB 0.468 30.733 30.300 -0.059 0.000 1.022 168 R HN 0.208 nan 8.270 nan 0.000 0.461 169 Y N -0.441 119.894 120.300 0.058 0.000 2.462 169 Y HA 0.012 4.562 4.550 -0.000 0.000 0.253 169 Y C 0.901 176.832 175.900 0.052 0.000 1.095 169 Y CA -0.021 58.109 58.100 0.050 0.000 1.283 169 Y CB 0.500 38.979 38.460 0.032 0.000 1.138 169 Y HN 0.504 nan 8.280 nan 0.000 0.522 170 D N 1.585 122.108 120.400 0.205 0.000 2.767 170 D HA 0.054 4.694 4.640 -0.000 0.000 0.231 170 D C 0.008 176.371 176.300 0.106 0.000 1.105 170 D CA 0.240 54.326 54.000 0.145 0.000 1.024 170 D CB -0.336 40.547 40.800 0.138 0.000 1.123 170 D HN 0.254 nan 8.370 nan 0.000 0.470 171 T N -2.761 111.831 114.554 0.063 0.000 2.888 171 T HA 0.163 4.513 4.350 -0.000 0.000 0.288 171 T C 1.070 175.775 174.700 0.008 0.000 1.063 171 T CA -0.865 61.223 62.100 -0.021 0.000 1.010 171 T CB 0.700 69.537 68.868 -0.052 0.000 1.214 171 T HN 0.082 nan 8.240 nan 0.000 0.533 172 Y N 1.649 121.879 120.300 -0.116 0.000 2.114 172 Y HA -0.189 4.360 4.550 -0.000 0.000 0.282 172 Y C 2.620 178.499 175.900 -0.034 0.000 1.165 172 Y CA 2.771 60.827 58.100 -0.073 0.000 1.148 172 Y CB -0.487 37.920 38.460 -0.090 0.000 0.972 172 Y HN 0.751 nan 8.280 nan 0.000 0.504 173 S N -1.325 114.313 115.700 -0.103 0.000 2.470 173 S HA 0.213 4.683 4.470 -0.000 0.000 0.222 173 S C 1.847 176.404 174.600 -0.072 0.000 1.024 173 S CA 0.515 58.617 58.200 -0.164 0.000 0.931 173 S CB -0.384 62.825 63.200 0.015 0.000 0.791 173 S HN 1.058 nan 8.310 nan 0.000 0.513 174 G N 2.192 110.993 108.800 0.002 0.000 2.168 174 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 174 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 174 G C -0.000 175.002 174.900 0.171 0.000 0.997 174 G CA 0.471 45.623 45.100 0.087 0.000 0.708 174 G HN 0.995 nan 8.290 nan 0.000 0.520 175 R N -1.540 119.026 120.500 0.111 0.000 2.803 175 R HA 0.815 5.155 4.340 -0.000 0.000 0.276 175 R C -1.025 175.306 176.300 0.051 0.000 0.978 175 R CA -1.105 55.081 56.100 0.143 0.000 0.939 175 R CB 2.283 32.644 30.300 0.102 0.000 1.179 175 R HN 0.194 nan 8.270 nan 0.000 0.472 176 V N 2.684 122.635 119.914 0.061 0.000 2.444 176 V HA 0.182 4.302 4.120 -0.000 0.000 0.294 176 V C 0.201 176.358 176.094 0.106 0.000 1.022 176 V CA -1.042 61.246 62.300 -0.021 0.000 0.850 176 V CB 1.705 33.387 31.823 -0.234 0.000 0.992 176 V HN 0.686 nan 8.190 nan 0.000 0.426 177 V N 6.496 126.492 119.914 0.137 0.000 2.872 177 V HA -0.091 4.029 4.120 -0.000 0.000 0.302 177 V C 1.994 178.200 176.094 0.188 0.000 1.166 177 V CA 1.165 63.569 62.300 0.174 0.000 1.298 177 V CB 0.596 32.551 31.823 0.221 0.000 0.894 177 V HN 1.015 nan 8.190 nan 0.000 0.509 178 R N 3.789 124.370 120.500 0.135 0.000 2.119 178 R HA -0.262 4.078 4.340 -0.000 0.000 0.246 178 R C 1.966 178.307 176.300 0.067 0.000 1.146 178 R CA 2.716 58.872 56.100 0.094 0.000 0.962 178 R CB -0.605 29.735 30.300 0.068 0.000 0.863 178 R HN 1.007 nan 8.270 nan 0.000 0.442 179 H N -0.895 118.160 119.070 -0.025 0.000 2.394 179 H HA -0.175 4.381 4.556 -0.000 0.000 0.297 179 H C 1.131 176.281 175.328 -0.296 0.000 1.113 179 H CA 2.512 58.444 56.048 -0.192 0.000 1.277 179 H CB -0.185 29.397 29.762 -0.300 0.000 1.370 179 H HN 0.298 nan 8.280 nan 0.000 0.506 180 F N -0.214 119.760 119.950 0.041 0.000 2.721 180 F HA 0.221 4.748 4.527 0.001 0.000 0.301 180 F C 0.855 176.642 175.800 -0.022 0.000 1.096 180 F CA -0.279 57.724 58.000 0.006 0.000 1.308 180 F CB 0.375 39.422 39.000 0.077 0.000 1.086 180 F HN -0.181 nan 8.300 nan 0.000 0.587 181 K N 0.941 121.420 120.400 0.131 0.000 2.419 181 K HA 0.174 4.494 4.320 -0.000 0.000 0.282 181 K C 1.110 177.739 176.600 0.049 0.000 1.056 181 K CA 0.904 57.268 56.287 0.129 0.000 1.035 181 K CB 0.081 32.650 32.500 0.114 0.000 0.921 181 K HN 0.403 nan 8.250 nan 0.000 0.472 182 G N 2.070 110.920 108.800 0.083 0.000 2.148 182 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.254 182 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.254 182 G C 0.893 175.736 174.900 -0.095 0.000 0.981 182 G CA 0.815 45.917 45.100 0.004 0.000 0.670 182 G HN 0.688 nan 8.290 nan 0.000 0.528 183 S N -0.707 114.946 115.700 -0.078 0.000 2.387 183 S HA 0.043 4.513 4.470 -0.000 0.000 0.226 183 S C 2.263 176.652 174.600 -0.350 0.000 1.026 183 S CA 1.601 59.624 58.200 -0.296 0.000 0.972 183 S CB -0.256 62.949 63.200 0.008 0.000 0.814 183 S HN 0.700 nan 8.310 nan 0.000 0.477 184 M N 1.455 121.094 119.600 0.066 0.000 2.175 184 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 184 M C 2.345 178.679 176.300 0.056 0.000 1.063 184 M CA 1.979 57.413 55.300 0.224 0.000 1.119 184 M CB -0.253 32.545 32.600 0.330 0.000 1.377 184 M HN 0.529 nan 8.290 nan 0.000 0.415 185 E N 0.054 120.248 120.200 -0.010 0.000 2.077 185 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 185 E C 1.825 178.373 176.600 -0.086 0.000 0.989 185 E CA 1.349 57.731 56.400 -0.030 0.000 0.800 185 E CB -0.008 29.673 29.700 -0.032 0.000 0.746 185 E HN 0.539 nan 8.360 nan 0.000 0.452 186 E N -0.149 119.915 120.200 -0.226 0.000 2.051 186 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 186 E C 1.873 178.374 176.600 -0.166 0.000 0.991 186 E CA 1.267 57.489 56.400 -0.298 0.000 0.799 186 E CB -0.317 29.055 29.700 -0.547 0.000 0.748 186 E HN 0.507 nan 8.360 nan 0.000 0.449 187 W N 1.453 122.747 121.300 -0.010 0.000 2.338 187 W HA -0.188 4.471 4.660 -0.001 0.000 0.304 187 W C 2.579 179.059 176.519 -0.066 0.000 1.212 187 W CA 0.273 57.587 57.345 -0.052 0.000 1.264 187 W CB -0.280 29.111 29.460 -0.115 0.000 1.142 187 W HN 0.171 nan 8.180 nan 0.000 0.512 188 Q N 0.339 120.228 119.800 0.147 0.000 2.061 188 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 188 Q C 2.532 178.567 176.000 0.059 0.000 0.984 188 Q CA 1.855 57.699 55.803 0.070 0.000 0.846 188 Q CB -0.632 28.131 28.738 0.042 0.000 0.902 188 Q HN 0.330 nan 8.270 nan 0.000 0.421 189 A N 0.559 123.403 122.820 0.039 0.000 1.978 189 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 189 A C 1.841 179.452 177.584 0.046 0.000 1.170 189 A CA 1.388 53.441 52.037 0.027 0.000 0.636 189 A CB -0.411 18.588 19.000 -0.001 0.000 0.810 189 A HN 0.336 nan 8.150 nan 0.000 0.448 190 M N -1.076 118.573 119.600 0.082 0.000 2.628 190 M HA 0.186 4.666 4.480 -0.000 0.000 0.232 190 M C 1.286 177.635 176.300 0.083 0.000 1.128 190 M CA 0.688 56.047 55.300 0.098 0.000 1.040 190 M CB 0.138 32.839 32.600 0.169 0.000 1.608 190 M HN 0.596 nan 8.290 nan 0.000 0.507 191 G N 0.719 109.562 108.800 0.071 0.000 2.148 191 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.254 191 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.254 191 G C 0.116 175.035 174.900 0.032 0.000 0.981 191 G CA -0.097 45.037 45.100 0.056 0.000 0.670 191 G HN 0.339 nan 8.290 nan 0.000 0.528 192 V N 1.482 121.414 119.914 0.030 0.000 2.617 192 V HA 0.073 4.193 4.120 -0.000 0.000 0.304 192 V C 1.957 177.995 176.094 -0.093 0.000 1.040 192 V CA 1.340 63.611 62.300 -0.049 0.000 1.149 192 V CB 0.990 32.760 31.823 -0.088 0.000 0.914 192 V HN 0.429 nan 8.190 nan 0.000 0.487 193 M N 3.226 122.757 119.600 -0.116 0.000 2.156 193 M HA 0.043 4.523 4.480 -0.000 0.000 0.264 193 M C 0.689 176.877 176.300 -0.188 0.000 1.067 193 M CA 1.300 56.513 55.300 -0.146 0.000 1.131 193 M CB -0.074 32.457 32.600 -0.115 0.000 1.368 193 M HN 0.974 nan 8.290 nan 0.000 0.416 194 N N -1.988 116.579 118.700 -0.222 0.000 3.185 194 N HA 0.154 4.894 4.740 -0.000 0.000 0.238 194 N C -2.006 173.339 175.510 -0.274 0.000 1.451 194 N CA -0.680 52.245 53.050 -0.209 0.000 0.888 194 N CB 1.080 39.502 38.487 -0.108 0.000 1.413 194 N HN -0.100 nan 8.380 nan 0.000 0.511 195 Y N -0.094 120.147 120.300 -0.098 0.000 2.360 195 Y HA 0.495 5.045 4.550 0.000 0.000 0.337 195 Y C 0.363 176.202 175.900 -0.101 0.000 1.039 195 Y CA -0.106 57.922 58.100 -0.120 0.000 1.109 195 Y CB 1.525 39.897 38.460 -0.147 0.000 1.201 195 Y HN 0.806 nan 8.280 nan 0.000 0.458 196 E N -0.017 120.243 120.200 0.101 0.000 2.408 196 E HA 0.512 4.862 4.350 -0.000 0.000 0.266 196 E C -1.007 175.613 176.600 0.033 0.000 1.025 196 E CA -0.717 55.712 56.400 0.049 0.000 0.881 196 E CB 1.181 30.897 29.700 0.028 0.000 1.660 196 E HN 0.448 nan 8.360 nan 0.000 0.458 197 M N -0.635 118.979 119.600 0.024 0.000 2.289 197 M HA 0.317 4.797 4.480 -0.000 0.000 0.335 197 M C 0.033 176.338 176.300 0.008 0.000 0.961 197 M CA 0.270 55.579 55.300 0.015 0.000 1.018 197 M CB 0.694 33.309 32.600 0.024 0.000 1.678 197 M HN 0.524 nan 8.290 nan 0.000 0.589 198 E N -0.726 119.476 120.200 0.004 0.000 2.467 198 E HA 0.064 4.414 4.350 -0.000 0.000 0.213 198 E C 1.842 178.432 176.600 -0.017 0.000 0.823 198 E CA 0.676 57.074 56.400 -0.005 0.000 1.233 198 E CB 0.312 30.012 29.700 -0.001 0.000 1.233 198 E HN 0.301 nan 8.360 nan 0.000 0.585 199 S N 1.068 116.760 115.700 -0.014 0.000 2.370 199 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 199 S C 2.232 176.818 174.600 -0.024 0.000 1.033 199 S CA 1.133 59.321 58.200 -0.020 0.000 1.011 199 S CB -0.393 62.796 63.200 -0.018 0.000 0.852 199 S HN 0.236 nan 8.310 nan 0.000 0.457 200 A N 1.842 124.653 122.820 -0.016 0.000 1.865 200 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 200 A C 2.501 180.079 177.584 -0.010 0.000 1.191 200 A CA 2.355 54.390 52.037 -0.003 0.000 0.623 200 A CB -1.812 17.194 19.000 0.010 0.000 0.826 200 A HN 0.589 nan 8.150 nan 0.000 0.444 201 T N -0.048 114.492 114.554 -0.022 0.000 2.674 201 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 201 T C 1.878 176.484 174.700 -0.157 0.000 1.039 201 T CA 1.516 63.582 62.100 -0.056 0.000 1.150 201 T CB -0.459 68.389 68.868 -0.034 0.000 0.864 201 T HN 0.346 nan 8.240 nan 0.000 0.427 202 L N 1.131 122.274 121.223 -0.133 0.000 1.970 202 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 202 L C 2.229 178.997 176.870 -0.170 0.000 1.071 202 L CA 1.757 56.489 54.840 -0.181 0.000 0.751 202 L CB -0.737 41.255 42.059 -0.112 0.000 0.889 202 L HN 0.249 nan 8.230 nan 0.000 0.432 203 L N -1.359 119.813 121.223 -0.084 0.000 2.046 203 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 203 L C 2.399 179.253 176.870 -0.026 0.000 1.077 203 L CA 1.761 56.580 54.840 -0.035 0.000 0.747 203 L CB -1.266 40.797 42.059 0.007 0.000 0.896 203 L HN 0.323 nan 8.230 nan 0.000 0.432 204 T N 0.704 115.237 114.554 -0.035 0.000 2.708 204 T HA -0.218 4.132 4.350 -0.000 0.000 0.266 204 T C 1.873 176.462 174.700 -0.184 0.000 1.037 204 T CA 1.967 64.061 62.100 -0.010 0.000 1.146 204 T CB -0.248 68.641 68.868 0.034 0.000 0.865 204 T HN 0.448 nan 8.240 nan 0.000 0.435 205 M N 0.114 119.469 119.600 -0.409 0.000 2.229 205 M HA -0.012 4.468 4.480 -0.000 0.000 0.264 205 M C 2.229 178.266 176.300 -0.438 0.000 1.063 205 M CA 1.492 56.333 55.300 -0.766 0.000 1.114 205 M CB -1.008 30.602 32.600 -1.649 0.000 1.387 205 M HN 0.177 nan 8.290 nan 0.000 0.420 206 C N 1.274 120.398 119.300 -0.293 0.000 2.486 206 C HA 0.184 4.644 4.460 -0.000 0.000 0.279 206 C C 3.266 178.234 174.990 -0.036 0.000 1.302 206 C CA 0.939 59.867 59.018 -0.150 0.000 1.720 206 C CB -1.077 26.605 27.740 -0.098 0.000 2.030 206 C HN 0.766 nan 8.230 nan 0.000 0.490 207 A N 0.945 123.774 122.820 0.016 0.000 2.015 207 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 207 A C 2.155 179.823 177.584 0.140 0.000 1.163 207 A CA 2.089 54.216 52.037 0.151 0.000 0.646 207 A CB -0.551 18.642 19.000 0.322 0.000 0.806 207 A HN 0.697 nan 8.150 nan 0.000 0.448 208 S N -1.881 113.770 115.700 -0.081 0.000 2.556 208 S HA 0.167 4.637 4.470 -0.000 0.000 0.216 208 S C 0.873 175.421 174.600 -0.086 0.000 0.970 208 S CA 0.167 58.228 58.200 -0.232 0.000 0.912 208 S CB 0.066 62.917 63.200 -0.582 0.000 0.790 208 S HN 0.614 nan 8.310 nan 0.000 0.504 209 Q N 0.547 120.324 119.800 -0.039 0.000 2.089 209 Q HA 0.352 4.692 4.340 -0.000 0.000 0.248 209 Q C 0.534 176.551 176.000 0.028 0.000 0.828 209 Q CA -0.066 55.736 55.803 -0.003 0.000 1.102 209 Q CB 0.936 29.666 28.738 -0.013 0.000 1.221 209 Q HN 0.604 nan 8.270 nan 0.000 0.455 210 G N 1.645 110.472 108.800 0.045 0.000 2.305 210 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.287 210 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.287 210 G C -0.182 174.761 174.900 0.073 0.000 1.036 210 G CA 0.389 45.526 45.100 0.061 0.000 0.887 210 G HN 0.299 nan 8.290 nan 0.000 0.505 211 L N -0.305 120.967 121.223 0.081 0.000 2.322 211 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 211 L C 0.980 177.934 176.870 0.141 0.000 1.014 211 L CA -1.119 53.802 54.840 0.136 0.000 0.815 211 L CB 1.450 43.628 42.059 0.199 0.000 1.247 211 L HN 0.091 nan 8.230 nan 0.000 0.421 212 R N 2.505 123.091 120.500 0.143 0.000 2.401 212 R HA 0.579 4.919 4.340 -0.000 0.000 0.299 212 R C -0.358 176.042 176.300 0.167 0.000 1.064 212 R CA -0.222 55.950 56.100 0.121 0.000 1.000 212 R CB 0.746 31.094 30.300 0.080 0.000 0.973 212 R HN 0.673 nan 8.270 nan 0.000 0.438 213 A N 1.877 124.771 122.820 0.124 0.000 2.386 213 A HA 0.782 5.102 4.320 -0.000 0.000 0.311 213 A C -0.423 177.203 177.584 0.070 0.000 1.068 213 A CA -0.601 51.508 52.037 0.120 0.000 0.743 213 A CB 2.131 21.176 19.000 0.075 0.000 1.258 213 A HN 0.747 nan 8.150 nan 0.000 0.429 214 G N -0.209 108.628 108.800 0.062 0.000 2.574 214 G HA2 0.670 4.630 3.960 -0.000 0.000 0.299 214 G HA3 0.670 4.630 3.960 -0.000 0.000 0.299 214 G C -1.137 173.778 174.900 0.025 0.000 1.298 214 G CA -0.563 44.554 45.100 0.028 0.000 0.952 214 G HN 1.105 nan 8.290 nan 0.000 0.477 215 M N 1.697 121.302 119.600 0.008 0.000 2.224 215 M HA 0.702 5.182 4.480 -0.000 0.000 0.281 215 M C -1.884 174.413 176.300 -0.005 0.000 1.025 215 M CA -0.836 54.467 55.300 0.005 0.000 0.954 215 M CB 1.872 34.472 32.600 0.001 0.000 1.639 215 M HN 0.721 nan 8.290 nan 0.000 0.461 216 V N 4.058 123.969 119.914 -0.004 0.000 2.925 216 V HA 1.054 5.174 4.120 -0.000 0.000 0.311 216 V C -1.624 174.466 176.094 -0.007 0.000 1.104 216 V CA 0.180 62.473 62.300 -0.012 0.000 0.954 216 V CB 2.033 33.843 31.823 -0.021 0.000 1.022 216 V HN 1.250 nan 8.190 nan 0.000 0.427 217 A N 3.498 126.312 122.820 -0.009 0.000 2.587 217 A HA 0.932 5.252 4.320 -0.000 0.000 0.293 217 A C -0.284 177.298 177.584 -0.004 0.000 1.087 217 A CA -0.166 51.869 52.037 -0.002 0.000 0.692 217 A CB 1.864 20.865 19.000 0.002 0.000 1.291 217 A HN 1.610 nan 8.150 nan 0.000 0.407 218 G N -0.147 108.657 108.800 0.006 0.000 2.348 218 G HA2 0.535 4.495 3.960 -0.000 0.000 0.312 218 G HA3 0.535 4.495 3.960 -0.000 0.000 0.312 218 G C -0.626 174.286 174.900 0.020 0.000 1.126 218 G CA -0.369 44.739 45.100 0.014 0.000 0.865 218 G HN 0.896 nan 8.290 nan 0.000 0.474 219 V N 3.200 123.128 119.914 0.023 0.000 2.455 219 V HA 0.176 4.296 4.120 -0.000 0.000 0.273 219 V C 1.196 177.306 176.094 0.027 0.000 1.045 219 V CA -0.021 62.290 62.300 0.018 0.000 0.976 219 V CB 0.935 32.766 31.823 0.012 0.000 0.993 219 V HN 0.778 nan 8.190 nan 0.000 0.475 220 I N 3.195 123.781 120.570 0.027 0.000 4.154 220 I HA 0.591 4.761 4.170 -0.000 0.000 0.334 220 I C 0.004 176.140 176.117 0.032 0.000 1.371 220 I CA 0.120 61.439 61.300 0.032 0.000 1.110 220 I CB 1.228 39.249 38.000 0.036 0.000 1.085 220 I HN 0.409 nan 8.210 nan 0.000 0.398 221 V N 1.447 121.376 119.914 0.025 0.000 2.950 221 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 221 V C -1.805 174.293 176.094 0.007 0.000 1.297 221 V CA -0.531 61.782 62.300 0.022 0.000 0.962 221 V CB 2.230 34.073 31.823 0.032 0.000 1.081 221 V HN 0.360 nan 8.190 nan 0.000 0.432 222 N N 5.335 124.037 118.700 0.003 0.000 2.425 222 N HA 0.372 5.112 4.740 -0.000 0.000 0.268 222 N C 0.622 176.135 175.510 0.004 0.000 0.991 222 N CA -0.582 52.462 53.050 -0.010 0.000 0.931 222 N CB 1.638 40.112 38.487 -0.021 0.000 1.130 222 N HN 0.621 nan 8.380 nan 0.000 0.493 223 R N 1.088 121.594 120.500 0.010 0.000 2.280 223 R HA -0.030 4.310 4.340 -0.000 0.000 0.207 223 R C 1.331 177.653 176.300 0.036 0.000 1.043 223 R CA 0.771 56.891 56.100 0.032 0.000 1.006 223 R CB -0.600 29.741 30.300 0.069 0.000 0.885 223 R HN 0.673 nan 8.270 nan 0.000 0.467 224 T N -2.646 111.919 114.554 0.020 0.000 3.160 224 T HA 0.017 4.367 4.350 -0.000 0.000 0.257 224 T C 1.442 176.156 174.700 0.022 0.000 1.147 224 T CA 0.569 62.682 62.100 0.021 0.000 1.064 224 T CB 0.210 69.084 68.868 0.010 0.000 0.949 224 T HN 0.278 nan 8.240 nan 0.000 0.526 225 Q N -0.142 119.670 119.800 0.021 0.000 2.620 225 Q HA 0.310 4.650 4.340 -0.000 0.000 0.232 225 Q C 0.411 176.428 176.000 0.028 0.000 0.836 225 Q CA 0.077 55.893 55.803 0.022 0.000 0.938 225 Q CB 0.643 29.392 28.738 0.017 0.000 1.242 225 Q HN 0.472 nan 8.270 nan 0.000 0.624 226 Q N -0.276 119.543 119.800 0.031 0.000 2.484 226 Q HA 0.286 4.626 4.340 -0.000 0.000 0.285 226 Q C 0.004 176.028 176.000 0.040 0.000 1.097 226 Q CA -0.323 55.503 55.803 0.038 0.000 0.802 226 Q CB 2.209 30.971 28.738 0.039 0.000 1.444 226 Q HN 0.058 nan 8.270 nan 0.000 0.429 227 E N 0.023 120.254 120.200 0.051 0.000 2.127 227 E HA 0.078 4.428 4.350 -0.000 0.000 0.191 227 E C 0.011 176.639 176.600 0.048 0.000 0.964 227 E CA 0.586 57.010 56.400 0.040 0.000 0.832 227 E CB 0.618 30.361 29.700 0.073 0.000 0.790 227 E HN 0.323 nan 8.360 nan 0.000 0.465 228 I N 2.205 122.829 120.570 0.089 0.000 2.404 228 I HA 0.288 4.458 4.170 -0.000 0.000 0.293 228 I C -2.330 173.840 176.117 0.089 0.000 0.992 228 I CA -3.125 58.249 61.300 0.124 0.000 1.149 228 I CB 0.896 38.987 38.000 0.151 0.000 1.315 228 I HN -0.196 nan 8.210 nan 0.000 0.446 229 P HA 0.120 nan 4.420 nan 0.000 0.270 229 P C -0.688 176.642 177.300 0.051 0.000 1.223 229 P CA -0.233 62.905 63.100 0.063 0.000 0.785 229 P CB 0.446 32.185 31.700 0.066 0.000 0.923 230 N N 0.549 119.272 118.700 0.038 0.000 2.498 230 N HA 0.216 4.956 4.740 -0.000 0.000 0.287 230 N C 0.973 176.497 175.510 0.024 0.000 1.097 230 N CA -0.373 52.695 53.050 0.030 0.000 0.973 230 N CB 1.082 39.585 38.487 0.025 0.000 1.153 230 N HN 0.349 nan 8.380 nan 0.000 0.472 231 A N 1.432 124.264 122.820 0.019 0.000 2.067 231 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 231 A C 1.906 179.495 177.584 0.009 0.000 1.158 231 A CA 1.183 53.228 52.037 0.012 0.000 0.661 231 A CB -0.472 18.532 19.000 0.008 0.000 0.801 231 A HN 0.851 nan 8.150 nan 0.000 0.452 232 E N -0.658 119.549 120.200 0.011 0.000 2.058 232 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 232 E C 1.465 178.068 176.600 0.006 0.000 0.997 232 E CA 1.827 58.231 56.400 0.008 0.000 0.801 232 E CB -0.598 29.107 29.700 0.008 0.000 0.746 232 E HN 0.364 nan 8.360 nan 0.000 0.450 233 T N -1.060 113.500 114.554 0.010 0.000 3.174 233 T HA 0.282 4.632 4.350 -0.000 0.000 0.269 233 T C 1.386 176.094 174.700 0.014 0.000 1.017 233 T CA -0.313 61.794 62.100 0.010 0.000 0.899 233 T CB -0.182 68.694 68.868 0.013 0.000 1.077 233 T HN 0.124 nan 8.240 nan 0.000 0.552 234 M N 0.272 119.880 119.600 0.013 0.000 2.159 234 M HA -0.010 4.470 4.480 -0.000 0.000 0.263 234 M C 2.143 178.449 176.300 0.011 0.000 1.063 234 M CA 1.706 57.014 55.300 0.015 0.000 1.110 234 M CB -0.007 32.600 32.600 0.012 0.000 1.374 234 M HN 0.181 nan 8.290 nan 0.000 0.411 235 K N -0.682 119.720 120.400 0.003 0.000 2.167 235 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 235 K C 1.967 178.565 176.600 -0.003 0.000 1.052 235 K CA 0.723 57.008 56.287 -0.003 0.000 0.956 235 K CB -0.048 32.446 32.500 -0.010 0.000 0.735 235 K HN 0.373 nan 8.250 nan 0.000 0.451 236 Q N 0.183 119.982 119.800 -0.003 0.000 2.224 236 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 236 Q C 1.254 177.259 176.000 0.008 0.000 0.970 236 Q CA 1.252 57.047 55.803 -0.012 0.000 0.865 236 Q CB 0.269 28.997 28.738 -0.016 0.000 0.922 236 Q HN 0.256 nan 8.270 nan 0.000 0.445 237 T N 0.020 114.597 114.554 0.038 0.000 2.937 237 T HA -0.086 4.264 4.350 -0.000 0.000 0.260 237 T C 1.448 176.197 174.700 0.083 0.000 1.051 237 T CA 0.772 62.921 62.100 0.082 0.000 1.141 237 T CB 0.006 68.912 68.868 0.064 0.000 0.879 237 T HN 0.362 nan 8.240 nan 0.000 0.459 238 E N 1.218 121.443 120.200 0.043 0.000 2.049 238 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 238 E C 2.240 178.861 176.600 0.036 0.000 1.007 238 E CA 1.299 57.717 56.400 0.029 0.000 0.809 238 E CB -0.118 29.586 29.700 0.007 0.000 0.749 238 E HN 0.263 nan 8.360 nan 0.000 0.450 239 S N -0.481 115.234 115.700 0.025 0.000 2.419 239 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 239 S C 1.594 176.233 174.600 0.065 0.000 1.019 239 S CA 0.894 59.104 58.200 0.017 0.000 0.982 239 S CB -0.356 62.834 63.200 -0.018 0.000 0.789 239 S HN 0.363 nan 8.310 nan 0.000 0.490 240 H N 1.418 120.480 119.070 -0.014 0.000 2.307 240 H HA 0.186 4.742 4.556 0.000 0.000 0.303 240 H C 2.289 177.609 175.328 -0.013 0.000 1.073 240 H CA 1.507 57.547 56.048 -0.012 0.000 1.338 240 H CB -0.738 29.019 29.762 -0.008 0.000 1.389 240 H HN 0.349 nan 8.280 nan 0.000 0.503 241 A N 0.043 122.923 122.820 0.100 0.000 1.969 241 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 241 A C 2.831 180.424 177.584 0.016 0.000 1.169 241 A CA 1.333 53.376 52.037 0.010 0.000 0.635 241 A CB -0.792 18.208 19.000 0.000 0.000 0.810 241 A HN 0.268 nan 8.150 nan 0.000 0.445 242 V N 0.043 119.973 119.914 0.027 0.000 2.287 242 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 242 V C 2.508 178.609 176.094 0.012 0.000 1.053 242 V CA 2.494 64.799 62.300 0.010 0.000 1.027 242 V CB -0.646 31.177 31.823 -0.002 0.000 0.646 242 V HN 0.611 nan 8.190 nan 0.000 0.447 243 K N -0.312 120.107 120.400 0.032 0.000 2.044 243 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 243 K C 1.883 178.494 176.600 0.020 0.000 1.049 243 K CA 1.929 58.235 56.287 0.033 0.000 0.927 243 K CB -0.362 32.178 32.500 0.067 0.000 0.713 243 K HN 0.419 nan 8.250 nan 0.000 0.443 244 I N -0.529 120.050 120.570 0.015 0.000 2.179 244 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 244 I C 2.162 178.270 176.117 -0.016 0.000 1.088 244 I CA 0.855 62.148 61.300 -0.012 0.000 1.357 244 I CB -0.246 37.728 38.000 -0.043 0.000 1.051 244 I HN 0.019 nan 8.210 nan 0.000 0.409 245 V N 0.184 120.091 119.914 -0.012 0.000 2.407 245 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 245 V C 2.361 178.449 176.094 -0.010 0.000 1.055 245 V CA 1.647 63.940 62.300 -0.011 0.000 1.049 245 V CB 0.106 31.926 31.823 -0.005 0.000 0.662 245 V HN 0.224 nan 8.190 nan 0.000 0.455 246 V N -0.055 119.854 119.914 -0.008 0.000 2.307 246 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 246 V C 2.502 178.591 176.094 -0.009 0.000 1.045 246 V CA 2.230 64.525 62.300 -0.008 0.000 1.024 246 V CB -0.669 31.150 31.823 -0.007 0.000 0.651 246 V HN 0.653 nan 8.190 nan 0.000 0.449 247 E N 1.034 121.229 120.200 -0.009 0.000 2.058 247 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 247 E C 2.147 178.736 176.600 -0.017 0.000 0.997 247 E CA 1.880 58.273 56.400 -0.011 0.000 0.801 247 E CB -0.614 29.080 29.700 -0.010 0.000 0.746 247 E HN 0.484 nan 8.360 nan 0.000 0.450 248 A N 0.863 123.671 122.820 -0.021 0.000 1.908 248 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 248 A C 2.473 180.043 177.584 -0.024 0.000 1.181 248 A CA 2.510 54.530 52.037 -0.027 0.000 0.627 248 A CB -1.176 17.805 19.000 -0.030 0.000 0.818 248 A HN 0.415 nan 8.150 nan 0.000 0.445 249 A N -0.527 122.281 122.820 -0.020 0.000 1.883 249 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 249 A C 2.212 179.784 177.584 -0.019 0.000 1.186 249 A CA 1.786 53.811 52.037 -0.020 0.000 0.624 249 A CB -0.542 18.448 19.000 -0.017 0.000 0.822 249 A HN 0.534 nan 8.150 nan 0.000 0.444 250 R N -0.877 119.614 120.500 -0.015 0.000 2.113 250 R HA -0.180 4.160 4.340 -0.000 0.000 0.244 250 R C 2.414 178.705 176.300 -0.015 0.000 1.142 250 R CA 2.108 58.200 56.100 -0.013 0.000 0.953 250 R CB -0.256 30.037 30.300 -0.010 0.000 0.860 250 R HN 0.506 nan 8.270 nan 0.000 0.438 251 R N -0.210 120.279 120.500 -0.018 0.000 2.189 251 R HA -0.034 4.306 4.340 -0.000 0.000 0.223 251 R C 1.625 177.913 176.300 -0.019 0.000 1.092 251 R CA 0.807 56.895 56.100 -0.020 0.000 0.989 251 R CB 0.075 30.358 30.300 -0.027 0.000 0.876 251 R HN 0.230 nan 8.270 nan 0.000 0.457 252 L N 0.211 121.422 121.223 -0.021 0.000 2.607 252 L HA 0.168 4.508 4.340 -0.000 0.000 0.228 252 L C 0.414 177.273 176.870 -0.018 0.000 1.123 252 L CA -0.222 54.606 54.840 -0.020 0.000 0.890 252 L CB 0.161 42.206 42.059 -0.024 0.000 1.103 252 L HN 0.043 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.213 121.223 -0.017 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502