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 2opt_1_B DATA FIRST_RESID 29 DATA SEQUENCE APLTQDRIVV TALGILDAEG LDALSMRRLA QELKTGHASL YAHVGNRDEL DATA SEQUENCE LDLVFDIVLT EVEVPEPEPG RWAEQVKEMC RSLRRMFLAH RDLARIAIDR DATA SEQUENCE VPLGPNGMVG MERTMNLLRS GGLHDELAAY GGDLLSTFVT AEALEQSSRN DATA SEQUENCE XXXXXXXXXX GVFADQLHGY LKSLPATSFP NLVHLAGPIT SLDSDRRFEL DATA SEQUENCE GLEIIIAGLL AGAGE 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.567 177.584 -0.028 0.000 1.274 29 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 29 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 30 P HA 0.372 nan 4.420 nan 0.000 0.279 30 P C -0.245 177.014 177.300 -0.069 0.000 1.239 30 P CA -0.460 62.620 63.100 -0.034 0.000 0.789 30 P CB 0.845 32.536 31.700 -0.016 0.000 0.933 31 L N 2.879 124.036 121.223 -0.110 0.000 2.559 31 L HA 0.101 4.444 4.340 0.005 0.000 0.274 31 L C 0.509 177.196 176.870 -0.306 0.000 1.205 31 L CA 0.815 55.519 54.840 -0.227 0.000 0.907 31 L CB 0.278 42.150 42.059 -0.311 0.000 1.153 31 L HN 0.775 nan 8.230 nan 0.000 0.490 32 T N 0.123 114.518 114.554 -0.264 0.000 2.896 32 T HA 0.168 4.521 4.350 0.005 0.000 0.297 32 T C 0.408 175.046 174.700 -0.104 0.000 1.108 32 T CA -0.715 61.296 62.100 -0.148 0.000 1.004 32 T CB 1.792 70.637 68.868 -0.038 0.000 1.159 32 T HN 0.666 nan 8.240 nan 0.000 0.499 33 Q N 0.371 120.203 119.800 0.053 0.000 2.077 33 Q HA -0.225 4.118 4.340 0.005 0.000 0.206 33 Q C 1.237 177.238 176.000 0.001 0.000 0.989 33 Q CA 2.345 58.179 55.803 0.052 0.000 0.853 33 Q CB -0.221 28.559 28.738 0.069 0.000 0.907 33 Q HN 0.766 nan 8.270 nan 0.000 0.418 34 D N -0.353 120.044 120.400 -0.004 0.000 2.178 34 D HA -0.163 4.480 4.640 0.005 0.000 0.202 34 D C 1.971 178.257 176.300 -0.024 0.000 0.974 34 D CA 1.006 54.998 54.000 -0.014 0.000 0.841 34 D CB -0.140 40.652 40.800 -0.013 0.000 0.953 34 D HN 0.326 nan 8.370 nan 0.000 0.478 35 R N 0.957 121.435 120.500 -0.036 0.000 2.092 35 R HA -0.065 4.278 4.340 0.005 0.000 0.231 35 R C 2.400 178.676 176.300 -0.040 0.000 1.119 35 R CA 0.693 56.769 56.100 -0.041 0.000 0.970 35 R CB -0.222 30.045 30.300 -0.055 0.000 0.864 35 R HN 0.098 nan 8.270 nan 0.000 0.440 36 I N 0.490 121.031 120.570 -0.048 0.000 2.226 36 I HA -0.251 3.922 4.170 0.005 0.000 0.245 36 I C 2.199 178.306 176.117 -0.017 0.000 1.100 36 I CA 1.046 62.325 61.300 -0.035 0.000 1.374 36 I CB -0.125 37.856 38.000 -0.032 0.000 1.057 36 I HN 0.045 nan 8.210 nan 0.000 0.413 37 V N 0.209 120.114 119.914 -0.015 0.000 2.358 37 V HA -0.211 3.912 4.120 0.005 0.000 0.246 37 V C 2.439 178.524 176.094 -0.015 0.000 1.047 37 V CA 1.361 63.654 62.300 -0.012 0.000 1.035 37 V CB -0.331 31.484 31.823 -0.014 0.000 0.658 37 V HN 0.220 nan 8.190 nan 0.000 0.452 38 V N 0.206 120.110 119.914 -0.017 0.000 2.287 38 V HA -0.315 3.808 4.120 0.005 0.000 0.248 38 V C 2.599 178.688 176.094 -0.008 0.000 1.053 38 V CA 2.802 65.094 62.300 -0.014 0.000 1.027 38 V CB -1.100 30.714 31.823 -0.014 0.000 0.646 38 V HN 0.632 nan 8.190 nan 0.000 0.447 39 T N 0.274 114.823 114.554 -0.009 0.000 2.746 39 T HA -0.163 4.190 4.350 0.005 0.000 0.267 39 T C 2.067 176.768 174.700 0.001 0.000 1.039 39 T CA 1.585 63.683 62.100 -0.004 0.000 1.142 39 T CB -0.496 68.367 68.868 -0.009 0.000 0.866 39 T HN 0.581 nan 8.240 nan 0.000 0.444 40 A N 1.480 124.300 122.820 0.000 0.000 1.883 40 A HA -0.061 4.262 4.320 0.005 0.000 0.217 40 A C 2.267 179.855 177.584 0.007 0.000 1.186 40 A CA 1.538 53.578 52.037 0.005 0.000 0.624 40 A CB -0.900 18.103 19.000 0.005 0.000 0.822 40 A HN 0.412 nan 8.150 nan 0.000 0.444 41 L N 0.150 121.373 121.223 -0.000 0.000 2.046 41 L HA -0.012 4.331 4.340 0.005 0.000 0.208 41 L C 2.375 179.260 176.870 0.025 0.000 1.077 41 L CA 2.352 57.191 54.840 -0.002 0.000 0.747 41 L CB -1.116 40.923 42.059 -0.033 0.000 0.896 41 L HN 0.299 nan 8.230 nan 0.000 0.432 42 G N -0.233 108.580 108.800 0.022 0.000 2.440 42 G HA2 -0.272 3.691 3.960 0.005 0.000 0.218 42 G HA3 -0.272 3.691 3.960 0.005 0.000 0.218 42 G C 1.626 176.543 174.900 0.029 0.000 1.154 42 G CA 1.260 46.378 45.100 0.030 0.000 0.767 42 G HN 0.484 nan 8.290 nan 0.000 0.552 43 I N 0.423 121.005 120.570 0.021 0.000 2.142 43 I HA -0.126 4.046 4.170 0.005 0.000 0.240 43 I C 2.627 178.759 176.117 0.026 0.000 1.078 43 I CA 0.550 61.862 61.300 0.020 0.000 1.343 43 I CB -0.229 37.780 38.000 0.015 0.000 1.046 43 I HN 0.103 nan 8.210 nan 0.000 0.405 44 L N 0.796 122.037 121.223 0.030 0.000 2.013 44 L HA -0.290 4.053 4.340 0.005 0.000 0.212 44 L C 2.012 178.916 176.870 0.057 0.000 1.073 44 L CA 2.285 57.148 54.840 0.039 0.000 0.753 44 L CB -1.146 40.935 42.059 0.038 0.000 0.890 44 L HN 0.287 nan 8.230 nan 0.000 0.432 45 D N 0.163 120.609 120.400 0.076 0.000 2.117 45 D HA -0.108 4.535 4.640 0.005 0.000 0.197 45 D C 2.062 178.391 176.300 0.048 0.000 0.987 45 D CA 1.710 55.765 54.000 0.092 0.000 0.829 45 D CB 0.098 40.970 40.800 0.121 0.000 0.961 45 D HN 0.503 nan 8.370 nan 0.000 0.460 46 A N -0.345 122.496 122.820 0.035 0.000 2.147 46 A HA 0.067 4.390 4.320 0.005 0.000 0.211 46 A C 1.577 179.171 177.584 0.016 0.000 1.160 46 A CA 0.607 52.656 52.037 0.021 0.000 0.781 46 A CB 0.223 19.233 19.000 0.017 0.000 0.842 46 A HN 0.113 nan 8.150 nan 0.000 0.475 47 E N -2.061 118.150 120.200 0.018 0.000 2.633 47 E HA 0.372 4.725 4.350 0.005 0.000 0.222 47 E C 0.457 177.064 176.600 0.012 0.000 0.899 47 E CA 0.214 56.621 56.400 0.012 0.000 1.292 47 E CB 1.154 30.860 29.700 0.010 0.000 1.257 47 E HN 0.649 nan 8.360 nan 0.000 0.626 48 G N 1.203 110.014 108.800 0.018 0.000 2.707 48 G HA2 -0.236 3.727 3.960 0.005 0.000 0.686 48 G HA3 -0.236 3.727 3.960 0.005 0.000 0.686 48 G C 0.113 175.021 174.900 0.012 0.000 1.315 48 G CA -0.269 44.840 45.100 0.015 0.000 0.832 48 G HN 0.076 nan 8.290 nan 0.000 0.573 49 L N 0.099 121.326 121.223 0.008 0.000 2.046 49 L HA 0.078 4.421 4.340 0.005 0.000 0.208 49 L C 2.365 179.235 176.870 0.000 0.000 1.077 49 L CA 3.035 57.877 54.840 0.004 0.000 0.747 49 L CB -0.573 41.483 42.059 -0.006 0.000 0.896 49 L HN 0.635 nan 8.230 nan 0.000 0.432 50 D N -0.138 120.260 120.400 -0.004 0.000 2.178 50 D HA -0.124 4.519 4.640 0.005 0.000 0.201 50 D C 2.131 178.430 176.300 -0.000 0.000 0.980 50 D CA 1.344 55.341 54.000 -0.005 0.000 0.842 50 D CB -0.121 40.673 40.800 -0.009 0.000 0.948 50 D HN 0.511 nan 8.370 nan 0.000 0.472 51 A N 0.091 122.912 122.820 0.002 0.000 2.119 51 A HA -0.008 4.315 4.320 0.005 0.000 0.216 51 A C 1.216 178.805 177.584 0.008 0.000 1.152 51 A CA 0.013 52.053 52.037 0.005 0.000 0.708 51 A CB -0.229 18.775 19.000 0.006 0.000 0.805 51 A HN 0.196 nan 8.150 nan 0.000 0.460 52 L N 2.211 123.440 121.223 0.009 0.000 2.384 52 L HA 0.282 4.625 4.340 0.005 0.000 0.258 52 L C 0.528 177.406 176.870 0.013 0.000 1.266 52 L CA -0.161 54.687 54.840 0.012 0.000 1.162 52 L CB -0.698 41.369 42.059 0.013 0.000 1.375 52 L HN 0.291 nan 8.230 nan 0.000 0.420 53 S N 2.891 118.599 115.700 0.014 0.000 2.654 53 S HA 0.364 4.837 4.470 0.005 0.000 0.283 53 S C 1.239 175.855 174.600 0.026 0.000 1.180 53 S CA -0.851 57.360 58.200 0.018 0.000 1.021 53 S CB 1.239 64.448 63.200 0.015 0.000 1.018 53 S HN 0.454 nan 8.310 nan 0.000 0.532 54 M N 0.800 120.421 119.600 0.035 0.000 2.229 54 M HA 0.024 4.507 4.480 0.005 0.000 0.264 54 M C 2.137 178.469 176.300 0.052 0.000 1.063 54 M CA 1.367 56.697 55.300 0.050 0.000 1.114 54 M CB -1.588 31.054 32.600 0.070 0.000 1.387 54 M HN 0.896 nan 8.290 nan 0.000 0.420 55 R N 0.238 120.762 120.500 0.041 0.000 2.073 55 R HA -0.173 4.170 4.340 0.005 0.000 0.234 55 R C 2.382 178.702 176.300 0.033 0.000 1.134 55 R CA 1.633 57.756 56.100 0.039 0.000 0.952 55 R CB -0.108 30.207 30.300 0.025 0.000 0.850 55 R HN 0.100 nan 8.270 nan 0.000 0.433 56 R N 0.647 121.162 120.500 0.025 0.000 2.070 56 R HA -0.133 4.210 4.340 0.005 0.000 0.233 56 R C 2.007 178.319 176.300 0.021 0.000 1.137 56 R CA 1.637 57.749 56.100 0.020 0.000 0.945 56 R CB -1.131 29.179 30.300 0.016 0.000 0.845 56 R HN 0.292 nan 8.270 nan 0.000 0.430 57 L N 0.513 121.751 121.223 0.024 0.000 1.978 57 L HA -0.156 4.187 4.340 0.005 0.000 0.218 57 L C 2.231 179.115 176.870 0.024 0.000 1.075 57 L CA 2.584 57.437 54.840 0.022 0.000 0.767 57 L CB -1.383 40.692 42.059 0.027 0.000 0.890 57 L HN 0.351 nan 8.230 nan 0.000 0.434 58 A N -1.353 121.489 122.820 0.037 0.000 1.908 58 A HA -0.319 4.004 4.320 0.005 0.000 0.218 58 A C 2.307 179.907 177.584 0.026 0.000 1.181 58 A CA 2.033 54.094 52.037 0.039 0.000 0.627 58 A CB -0.762 18.280 19.000 0.069 0.000 0.818 58 A HN 0.720 nan 8.150 nan 0.000 0.445 59 Q N -0.780 119.036 119.800 0.027 0.000 2.046 59 Q HA -0.204 4.139 4.340 0.005 0.000 0.200 59 Q C 1.818 177.825 176.000 0.011 0.000 0.975 59 Q CA 1.546 57.361 55.803 0.020 0.000 0.836 59 Q CB -0.180 28.570 28.738 0.020 0.000 0.896 59 Q HN 0.631 nan 8.270 nan 0.000 0.428 60 E N 0.542 120.748 120.200 0.010 0.000 2.110 60 E HA -0.154 4.199 4.350 0.005 0.000 0.193 60 E C 2.062 178.661 176.600 -0.001 0.000 0.988 60 E CA 0.959 57.362 56.400 0.004 0.000 0.804 60 E CB -0.089 29.613 29.700 0.004 0.000 0.745 60 E HN 0.455 nan 8.360 nan 0.000 0.458 61 L N 0.040 121.261 121.223 -0.003 0.000 2.478 61 L HA 0.004 4.347 4.340 0.005 0.000 0.223 61 L C 0.445 177.307 176.870 -0.014 0.000 1.140 61 L CA 0.057 54.889 54.840 -0.014 0.000 0.842 61 L CB -0.127 41.919 42.059 -0.022 0.000 0.953 61 L HN -0.038 nan 8.230 nan 0.000 0.452 62 K N 0.433 120.829 120.400 -0.006 0.000 3.096 62 K HA -0.168 4.155 4.320 0.005 0.000 0.266 62 K C 0.045 176.639 176.600 -0.010 0.000 1.043 62 K CA 0.865 57.148 56.287 -0.006 0.000 0.758 62 K CB -1.656 30.839 32.500 -0.008 0.000 1.260 62 K HN 0.329 nan 8.250 nan 0.000 0.481 63 T N -2.075 112.475 114.554 -0.007 0.000 2.888 63 T HA 0.781 5.134 4.350 0.005 0.000 0.288 63 T C 0.203 174.898 174.700 -0.009 0.000 1.063 63 T CA -0.166 61.926 62.100 -0.013 0.000 1.010 63 T CB 1.377 70.233 68.868 -0.021 0.000 1.214 63 T HN 0.296 nan 8.240 nan 0.000 0.533 64 G N -0.494 108.284 108.800 -0.036 0.000 2.462 64 G HA2 0.419 4.382 3.960 0.005 0.000 0.319 64 G HA3 0.419 4.382 3.960 0.005 0.000 0.319 64 G C 0.587 175.444 174.900 -0.072 0.000 1.171 64 G CA -0.148 44.895 45.100 -0.096 0.000 0.920 64 G HN 1.004 nan 8.290 nan 0.000 0.499 65 H N -0.731 118.366 119.070 0.045 0.000 2.421 65 H HA 0.032 4.591 4.556 0.005 0.000 0.298 65 H C 2.334 177.718 175.328 0.094 0.000 1.087 65 H CA 1.680 57.764 56.048 0.061 0.000 1.330 65 H CB -0.236 29.550 29.762 0.039 0.000 1.388 65 H HN 0.447 nan 8.280 nan 0.000 0.526 66 A N 0.798 123.553 122.820 -0.108 0.000 1.873 66 A HA -0.142 4.181 4.320 0.005 0.000 0.215 66 A C 2.530 180.182 177.584 0.113 0.000 1.186 66 A CA 1.471 53.535 52.037 0.046 0.000 0.616 66 A CB -0.866 18.095 19.000 -0.066 0.000 0.823 66 A HN 0.460 nan 8.150 nan 0.000 0.442 67 S N -0.354 115.386 115.700 0.067 0.000 2.359 67 S HA -0.158 4.315 4.470 0.005 0.000 0.224 67 S C 1.873 176.612 174.600 0.231 0.000 1.035 67 S CA 1.480 59.773 58.200 0.155 0.000 1.018 67 S CB -0.496 62.759 63.200 0.092 0.000 0.876 67 S HN 0.438 nan 8.310 nan 0.000 0.448 68 L N 0.873 122.189 121.223 0.155 0.000 1.971 68 L HA -0.165 4.178 4.340 0.005 0.000 0.215 68 L C 2.014 178.992 176.870 0.179 0.000 1.072 68 L CA 1.985 56.915 54.840 0.149 0.000 0.758 68 L CB -1.242 40.896 42.059 0.131 0.000 0.889 68 L HN 0.393 nan 8.230 nan 0.000 0.433 69 Y N -0.060 120.297 120.300 0.094 0.000 2.165 69 Y HA -0.295 4.258 4.550 0.005 0.000 0.286 69 Y C 2.355 178.286 175.900 0.052 0.000 1.155 69 Y CA 2.163 60.306 58.100 0.072 0.000 1.164 69 Y CB -0.495 38.007 38.460 0.071 0.000 0.978 69 Y HN 0.300 nan 8.280 nan 0.000 0.513 70 A N -0.499 122.423 122.820 0.170 0.000 1.940 70 A HA -0.227 4.096 4.320 0.005 0.000 0.219 70 A C 2.034 179.510 177.584 -0.180 0.000 1.176 70 A CA 2.008 54.045 52.037 0.001 0.000 0.631 70 A CB -0.977 18.010 19.000 -0.022 0.000 0.814 70 A HN 0.680 nan 8.150 nan 0.000 0.446 71 H N -1.287 117.757 119.070 -0.044 0.000 2.384 71 H HA 0.011 4.570 4.556 0.005 0.000 0.300 71 H C 2.026 177.301 175.328 -0.089 0.000 1.057 71 H CA 2.152 58.169 56.048 -0.053 0.000 1.370 71 H CB 0.128 29.874 29.762 -0.026 0.000 1.417 71 H HN 0.521 nan 8.280 nan 0.000 0.527 72 V N -3.538 116.371 119.914 -0.009 0.000 3.548 72 V HA 0.506 4.629 4.120 0.005 0.000 0.279 72 V C 1.094 177.073 176.094 -0.192 0.000 1.446 72 V CA 0.568 62.827 62.300 -0.068 0.000 1.023 72 V CB 0.587 32.403 31.823 -0.013 0.000 0.820 72 V HN 0.569 nan 8.190 nan 0.000 0.438 73 G N 2.518 111.065 108.800 -0.421 0.000 2.542 73 G HA2 -0.267 3.696 3.960 0.005 0.000 0.235 73 G HA3 -0.267 3.696 3.960 0.005 0.000 0.235 73 G C -0.086 174.622 174.900 -0.320 0.000 1.286 73 G CA 0.113 44.756 45.100 -0.761 0.000 0.904 73 G HN 1.164 nan 8.290 nan 0.000 0.577 74 N N -0.309 118.351 118.700 -0.066 0.000 2.322 74 N HA 0.287 5.030 4.740 0.005 0.000 0.270 74 N C 1.470 177.012 175.510 0.053 0.000 1.286 74 N CA 0.097 53.220 53.050 0.123 0.000 0.948 74 N CB 1.011 39.607 38.487 0.181 0.000 1.164 74 N HN 0.798 nan 8.380 nan 0.000 0.551 75 R N -0.235 120.302 120.500 0.062 0.000 2.081 75 R HA -0.158 4.185 4.340 0.005 0.000 0.235 75 R C 0.835 177.149 176.300 0.023 0.000 1.131 75 R CA 1.965 58.088 56.100 0.038 0.000 0.960 75 R CB -0.264 30.056 30.300 0.034 0.000 0.856 75 R HN 0.611 nan 8.270 nan 0.000 0.436 76 D N 0.261 120.675 120.400 0.024 0.000 2.144 76 D HA -0.140 4.503 4.640 0.005 0.000 0.200 76 D C 1.683 177.992 176.300 0.015 0.000 0.978 76 D CA 1.219 55.228 54.000 0.016 0.000 0.833 76 D CB -0.106 40.704 40.800 0.017 0.000 0.961 76 D HN 0.423 nan 8.370 nan 0.000 0.470 77 E N 0.068 120.273 120.200 0.008 0.000 2.077 77 E HA -0.146 4.207 4.350 0.005 0.000 0.193 77 E C 2.079 178.677 176.600 -0.004 0.000 0.989 77 E CA 0.350 56.746 56.400 -0.007 0.000 0.800 77 E CB -0.077 29.596 29.700 -0.045 0.000 0.746 77 E HN 0.127 nan 8.360 nan 0.000 0.452 78 L N 0.894 122.115 121.223 -0.004 0.000 2.083 78 L HA -0.148 4.195 4.340 0.005 0.000 0.209 78 L C 1.948 178.831 176.870 0.022 0.000 1.083 78 L CA 1.519 56.362 54.840 0.005 0.000 0.752 78 L CB -0.172 41.893 42.059 0.009 0.000 0.899 78 L HN 0.097 nan 8.230 nan 0.000 0.433 79 L N -0.689 120.550 121.223 0.026 0.000 2.141 79 L HA -0.152 4.191 4.340 0.005 0.000 0.209 79 L C 2.179 179.096 176.870 0.078 0.000 1.094 79 L CA 0.872 55.735 54.840 0.038 0.000 0.763 79 L CB -0.852 41.217 42.059 0.016 0.000 0.908 79 L HN 0.273 nan 8.230 nan 0.000 0.437 80 D N 0.409 120.854 120.400 0.074 0.000 2.123 80 D HA -0.166 4.477 4.640 0.005 0.000 0.196 80 D C 2.376 178.744 176.300 0.113 0.000 0.992 80 D CA 1.265 55.338 54.000 0.121 0.000 0.833 80 D CB -0.127 40.719 40.800 0.077 0.000 0.954 80 D HN 0.282 nan 8.370 nan 0.000 0.455 81 L N 0.209 121.466 121.223 0.056 0.000 2.056 81 L HA -0.125 4.218 4.340 0.005 0.000 0.207 81 L C 2.566 179.452 176.870 0.027 0.000 1.078 81 L CA 0.563 55.419 54.840 0.026 0.000 0.749 81 L CB -0.428 41.636 42.059 0.008 0.000 0.901 81 L HN -0.063 nan 8.230 nan 0.000 0.433 82 V N -0.459 119.482 119.914 0.046 0.000 2.358 82 V HA -0.289 3.834 4.120 0.005 0.000 0.246 82 V C 2.311 178.453 176.094 0.078 0.000 1.047 82 V CA 1.646 63.966 62.300 0.032 0.000 1.035 82 V CB -0.627 31.214 31.823 0.031 0.000 0.658 82 V HN 0.309 nan 8.190 nan 0.000 0.452 83 F N 1.862 121.787 119.950 -0.042 0.000 2.126 83 F HA -0.224 4.305 4.527 0.004 0.000 0.299 83 F C 2.117 177.883 175.800 -0.056 0.000 1.096 83 F CA 2.171 60.148 58.000 -0.037 0.000 1.255 83 F CB -0.645 38.356 39.000 0.002 0.000 0.997 83 F HN 0.312 nan 8.300 nan 0.000 0.479 84 D N -0.387 119.938 120.400 -0.124 0.000 2.183 84 D HA -0.159 4.484 4.640 0.005 0.000 0.203 84 D C 2.152 178.332 176.300 -0.201 0.000 0.969 84 D CA 0.869 54.713 54.000 -0.259 0.000 0.842 84 D CB -0.228 40.489 40.800 -0.139 0.000 0.957 84 D HN 0.295 nan 8.370 nan 0.000 0.484 85 I N -0.008 120.487 120.570 -0.125 0.000 2.394 85 I HA -0.144 4.029 4.170 0.005 0.000 0.251 85 I C 2.045 178.080 176.117 -0.137 0.000 1.136 85 I CA 0.752 61.987 61.300 -0.109 0.000 1.425 85 I CB -0.050 37.906 38.000 -0.074 0.000 1.079 85 I HN 0.115 nan 8.210 nan 0.000 0.425 86 V N -2.281 117.527 119.914 -0.177 0.000 3.129 86 V HA -0.041 4.082 4.120 0.005 0.000 0.259 86 V C 2.105 178.083 176.094 -0.193 0.000 1.116 86 V CA 0.902 63.081 62.300 -0.202 0.000 1.127 86 V CB -1.032 30.600 31.823 -0.318 0.000 0.742 86 V HN 0.324 nan 8.190 nan 0.000 0.474 87 L N 2.054 123.121 121.223 -0.261 0.000 2.349 87 L HA -0.122 4.221 4.340 0.005 0.000 0.220 87 L C 2.856 179.624 176.870 -0.170 0.000 1.130 87 L CA 1.839 56.519 54.840 -0.268 0.000 0.791 87 L CB -1.024 40.824 42.059 -0.353 0.000 0.918 87 L HN 0.670 nan 8.230 nan 0.000 0.444 88 T N -3.970 110.506 114.554 -0.130 0.000 2.977 88 T HA -0.181 4.172 4.350 0.005 0.000 0.271 88 T C 1.453 176.110 174.700 -0.073 0.000 1.105 88 T CA 0.936 62.982 62.100 -0.089 0.000 1.116 88 T CB -0.188 68.639 68.868 -0.069 0.000 0.878 88 T HN 0.413 nan 8.240 nan 0.000 0.509 89 E N 0.618 120.773 120.200 -0.075 0.000 2.347 89 E HA 0.053 4.406 4.350 0.005 0.000 0.196 89 E C -0.023 176.536 176.600 -0.068 0.000 1.008 89 E CA 0.151 56.518 56.400 -0.054 0.000 0.852 89 E CB 0.105 29.790 29.700 -0.024 0.000 0.783 89 E HN 0.396 nan 8.360 nan 0.000 0.505 90 V N 2.710 122.569 119.914 -0.092 0.000 2.408 90 V HA 0.067 4.190 4.120 0.005 0.000 0.267 90 V C 0.041 176.097 176.094 -0.063 0.000 1.047 90 V CA 0.000 62.250 62.300 -0.084 0.000 0.937 90 V CB 0.953 32.711 31.823 -0.108 0.000 0.999 90 V HN 0.057 nan 8.190 nan 0.000 0.472 91 E N 3.765 123.936 120.200 -0.048 0.000 2.134 91 E HA 0.436 4.789 4.350 0.005 0.000 0.278 91 E C -1.105 175.473 176.600 -0.037 0.000 0.959 91 E CA -0.546 55.831 56.400 -0.039 0.000 0.783 91 E CB 2.191 31.872 29.700 -0.032 0.000 1.095 91 E HN 0.476 nan 8.360 nan 0.000 0.399 92 V N 5.737 125.629 119.914 -0.036 0.000 2.350 92 V HA 0.242 4.365 4.120 0.005 0.000 0.276 92 V C -1.768 174.307 176.094 -0.032 0.000 1.028 92 V CA -1.785 60.493 62.300 -0.037 0.000 0.860 92 V CB 0.802 32.605 31.823 -0.034 0.000 0.990 92 V HN 0.599 nan 8.190 nan 0.000 0.453 93 P HA 0.193 nan 4.420 nan 0.000 0.272 93 P C -0.395 176.895 177.300 -0.016 0.000 1.230 93 P CA -0.389 62.696 63.100 -0.026 0.000 0.788 93 P CB 0.985 32.665 31.700 -0.032 0.000 0.949 94 E N 2.448 122.645 120.200 -0.005 0.000 2.376 94 E HA 0.164 4.517 4.350 0.005 0.000 0.266 94 E C -2.108 174.501 176.600 0.015 0.000 1.009 94 E CA -1.786 54.618 56.400 0.006 0.000 0.902 94 E CB -0.656 29.048 29.700 0.007 0.000 0.972 94 E HN 0.263 nan 8.360 nan 0.000 0.439 95 P HA 0.011 nan 4.420 nan 0.000 0.265 95 P C -1.081 176.251 177.300 0.054 0.000 1.193 95 P CA 0.441 63.576 63.100 0.058 0.000 0.765 95 P CB 0.536 32.291 31.700 0.091 0.000 0.823 96 E N 3.988 124.224 120.200 0.060 0.000 2.238 96 E HA 0.365 4.718 4.350 0.005 0.000 0.267 96 E C -2.373 174.270 176.600 0.071 0.000 0.887 96 E CA -2.426 54.006 56.400 0.053 0.000 0.769 96 E CB 0.771 30.493 29.700 0.037 0.000 1.187 96 E HN 0.306 nan 8.360 nan 0.000 0.416 97 P HA -0.002 nan 4.420 nan 0.000 0.262 97 P C 0.584 177.921 177.300 0.062 0.000 1.182 97 P CA 0.813 63.947 63.100 0.056 0.000 0.761 97 P CB 0.384 32.107 31.700 0.037 0.000 0.795 98 G N 3.006 111.851 108.800 0.074 0.000 2.168 98 G HA2 -0.330 3.633 3.960 0.005 0.000 0.263 98 G HA3 -0.330 3.633 3.960 0.005 0.000 0.263 98 G C 0.735 175.688 174.900 0.088 0.000 0.977 98 G CA -0.015 45.127 45.100 0.071 0.000 0.659 98 G HN 0.590 nan 8.290 nan 0.000 0.533 99 R N -1.716 118.850 120.500 0.110 0.000 2.629 99 R HA 0.257 4.600 4.340 0.005 0.000 0.386 99 R C 1.605 177.985 176.300 0.133 0.000 1.071 99 R CA -0.130 56.028 56.100 0.096 0.000 1.104 99 R CB -0.083 30.249 30.300 0.054 0.000 1.370 99 R HN 0.449 nan 8.270 nan 0.000 0.574 100 W N 1.513 122.814 121.300 0.001 0.000 2.335 100 W HA -0.230 4.430 4.660 0.000 0.000 0.311 100 W C 1.952 178.469 176.519 -0.002 0.000 1.213 100 W CA 2.306 59.651 57.345 -0.000 0.000 1.274 100 W CB -0.007 29.451 29.460 -0.002 0.000 1.148 100 W HN 0.151 nan 8.180 nan 0.000 0.498 101 A N 0.739 123.675 122.820 0.193 0.000 1.873 101 A HA -0.233 4.090 4.320 0.005 0.000 0.215 101 A C 1.926 179.429 177.584 -0.136 0.000 1.186 101 A CA 1.975 54.004 52.037 -0.013 0.000 0.616 101 A CB -1.040 18.049 19.000 0.148 0.000 0.823 101 A HN 0.480 nan 8.150 nan 0.000 0.442 102 E N 0.450 120.620 120.200 -0.050 0.000 2.077 102 E HA -0.271 4.082 4.350 0.005 0.000 0.193 102 E C 1.877 178.418 176.600 -0.097 0.000 0.989 102 E CA 1.514 57.882 56.400 -0.052 0.000 0.800 102 E CB -0.736 28.958 29.700 -0.010 0.000 0.746 102 E HN 0.802 nan 8.360 nan 0.000 0.452 103 Q N 0.580 120.297 119.800 -0.137 0.000 2.123 103 Q HA -0.040 4.303 4.340 0.005 0.000 0.199 103 Q C 2.513 178.368 176.000 -0.242 0.000 0.966 103 Q CA 1.200 56.908 55.803 -0.158 0.000 0.845 103 Q CB 0.040 28.694 28.738 -0.140 0.000 0.907 103 Q HN 0.135 nan 8.270 nan 0.000 0.439 104 V N 1.485 121.138 119.914 -0.434 0.000 2.343 104 V HA -0.275 3.848 4.120 0.005 0.000 0.247 104 V C 2.077 178.029 176.094 -0.237 0.000 1.051 104 V CA 1.732 63.762 62.300 -0.450 0.000 1.036 104 V CB -0.418 30.917 31.823 -0.813 0.000 0.654 104 V HN 0.306 nan 8.190 nan 0.000 0.451 105 K N -0.166 120.120 120.400 -0.189 0.000 2.063 105 K HA -0.237 4.085 4.320 0.005 0.000 0.208 105 K C 2.134 178.733 176.600 -0.002 0.000 1.048 105 K CA 1.861 58.105 56.287 -0.071 0.000 0.928 105 K CB -0.246 32.224 32.500 -0.049 0.000 0.713 105 K HN 0.571 nan 8.250 nan 0.000 0.442 106 E N 0.721 120.903 120.200 -0.031 0.000 2.085 106 E HA -0.229 4.124 4.350 0.005 0.000 0.194 106 E C 2.032 178.633 176.600 0.001 0.000 0.994 106 E CA 1.339 57.736 56.400 -0.006 0.000 0.801 106 E CB -0.112 29.571 29.700 -0.028 0.000 0.743 106 E HN 0.307 nan 8.360 nan 0.000 0.453 107 M N 0.494 120.077 119.600 -0.029 0.000 2.067 107 M HA -0.193 4.290 4.480 0.005 0.000 0.260 107 M C 2.275 178.595 176.300 0.033 0.000 1.069 107 M CA 1.634 56.921 55.300 -0.020 0.000 1.117 107 M CB -0.222 32.343 32.600 -0.059 0.000 1.334 107 M HN 0.213 nan 8.290 nan 0.000 0.407 108 C N 0.661 120.003 119.300 0.070 0.000 2.413 108 C HA -0.127 4.336 4.460 0.005 0.000 0.276 108 C C 2.701 177.877 174.990 0.310 0.000 1.248 108 C CA 1.056 60.194 59.018 0.200 0.000 1.742 108 C CB -1.389 26.474 27.740 0.205 0.000 2.017 108 C HN 0.574 nan 8.230 nan 0.000 0.481 109 R N 0.230 120.886 120.500 0.261 0.000 2.096 109 R HA -0.122 4.221 4.340 0.005 0.000 0.235 109 R C 2.475 178.802 176.300 0.046 0.000 1.127 109 R CA 1.465 57.672 56.100 0.179 0.000 0.968 109 R CB -0.559 29.828 30.300 0.145 0.000 0.861 109 R HN 0.494 nan 8.270 nan 0.000 0.440 110 S N 1.000 116.720 115.700 0.034 0.000 2.382 110 S HA -0.054 4.419 4.470 0.005 0.000 0.228 110 S C 1.846 176.423 174.600 -0.039 0.000 1.027 110 S CA 0.735 58.927 58.200 -0.014 0.000 0.991 110 S CB -0.069 63.118 63.200 -0.021 0.000 0.823 110 S HN 0.273 nan 8.310 nan 0.000 0.469 111 L N 1.088 122.305 121.223 -0.010 0.000 2.027 111 L HA -0.074 4.269 4.340 0.005 0.000 0.206 111 L C 2.768 179.613 176.870 -0.041 0.000 1.074 111 L CA 1.615 56.418 54.840 -0.061 0.000 0.745 111 L CB -0.512 41.581 42.059 0.056 0.000 0.898 111 L HN 0.365 nan 8.230 nan 0.000 0.433 112 R N -0.073 120.465 120.500 0.063 0.000 2.096 112 R HA -0.234 4.109 4.340 0.005 0.000 0.240 112 R C 2.362 178.644 176.300 -0.031 0.000 1.139 112 R CA 1.867 57.967 56.100 0.000 0.000 0.952 112 R CB -0.185 29.875 30.300 -0.400 0.000 0.854 112 R HN 0.345 nan 8.270 nan 0.000 0.436 113 R N -0.257 120.197 120.500 -0.077 0.000 2.120 113 R HA -0.140 4.203 4.340 0.005 0.000 0.234 113 R C 2.345 178.610 176.300 -0.059 0.000 1.123 113 R CA 1.359 57.415 56.100 -0.073 0.000 0.975 113 R CB -0.288 29.970 30.300 -0.070 0.000 0.866 113 R HN 0.356 nan 8.270 nan 0.000 0.446 114 M N 0.079 119.626 119.600 -0.088 0.000 2.099 114 M HA -0.144 4.339 4.480 0.005 0.000 0.262 114 M C 1.599 177.905 176.300 0.010 0.000 1.067 114 M CA 1.816 57.064 55.300 -0.087 0.000 1.124 114 M CB -0.328 32.135 32.600 -0.229 0.000 1.353 114 M HN 0.007 nan 8.290 nan 0.000 0.410 115 F N 0.997 120.988 119.950 0.068 0.000 2.126 115 F HA -0.178 4.351 4.527 0.004 0.000 0.299 115 F C 2.321 178.121 175.800 0.001 0.000 1.096 115 F CA 1.239 59.272 58.000 0.054 0.000 1.255 115 F CB -1.181 37.822 39.000 0.006 0.000 0.997 115 F HN 0.150 nan 8.300 nan 0.000 0.479 116 L N -0.942 120.365 121.223 0.139 0.000 2.291 116 L HA -0.080 4.263 4.340 0.005 0.000 0.214 116 L C 2.322 179.173 176.870 -0.032 0.000 1.120 116 L CA 0.864 55.721 54.840 0.028 0.000 0.799 116 L CB -0.806 41.235 42.059 -0.030 0.000 0.925 116 L HN 0.112 nan 8.230 nan 0.000 0.446 117 A N -2.111 120.651 122.820 -0.096 0.000 2.238 117 A HA 0.037 4.360 4.320 0.005 0.000 0.210 117 A C 0.417 177.721 177.584 -0.466 0.000 1.179 117 A CA 0.244 52.113 52.037 -0.281 0.000 0.827 117 A CB -0.114 18.666 19.000 -0.366 0.000 0.856 117 A HN 0.313 nan 8.150 nan 0.000 0.488 118 H N 0.965 120.061 119.070 0.043 0.000 2.887 118 H HA 0.209 4.768 4.556 0.005 0.000 0.300 118 H C -0.282 175.085 175.328 0.065 0.000 1.038 118 H CA -0.685 55.394 56.048 0.052 0.000 1.352 118 H CB 0.558 30.360 29.762 0.067 0.000 1.473 118 H HN 0.569 nan 8.280 nan 0.000 0.503 119 R N 1.986 122.556 120.500 0.117 0.000 2.585 119 R HA -0.052 4.291 4.340 0.005 0.000 0.275 119 R C -0.635 175.713 176.300 0.080 0.000 1.018 119 R CA 0.198 56.343 56.100 0.074 0.000 1.072 119 R CB 0.262 30.585 30.300 0.038 0.000 0.953 119 R HN 0.479 nan 8.270 nan 0.000 0.419 120 D N 0.502 120.929 120.400 0.046 0.000 2.978 120 D HA -0.209 4.434 4.640 0.005 0.000 0.205 120 D C 0.854 177.176 176.300 0.037 0.000 1.093 120 D CA 1.416 55.428 54.000 0.019 0.000 1.006 120 D CB -0.769 40.038 40.800 0.012 0.000 1.116 120 D HN 0.597 nan 8.370 nan 0.000 0.419 121 L N 0.364 121.663 121.223 0.125 0.000 2.131 121 L HA 0.028 4.371 4.340 0.005 0.000 0.210 121 L C 2.361 179.313 176.870 0.136 0.000 1.092 121 L CA 2.497 57.453 54.840 0.192 0.000 0.759 121 L CB -0.326 41.940 42.059 0.346 0.000 0.903 121 L HN 0.158 nan 8.230 nan 0.000 0.435 122 A N -0.669 122.126 122.820 -0.041 0.000 2.019 122 A HA -0.192 4.131 4.320 0.005 0.000 0.219 122 A C 2.394 179.801 177.584 -0.295 0.000 1.164 122 A CA 1.461 53.211 52.037 -0.478 0.000 0.644 122 A CB -0.518 18.052 19.000 -0.718 0.000 0.805 122 A HN 0.482 nan 8.150 nan 0.000 0.449 123 R N -0.624 119.775 120.500 -0.169 0.000 2.081 123 R HA -0.063 4.280 4.340 0.005 0.000 0.235 123 R C 1.893 178.107 176.300 -0.143 0.000 1.131 123 R CA 1.675 57.693 56.100 -0.136 0.000 0.960 123 R CB -0.422 29.826 30.300 -0.086 0.000 0.856 123 R HN 0.588 nan 8.270 nan 0.000 0.436 124 I N 0.116 120.603 120.570 -0.137 0.000 2.252 124 I HA -0.238 3.935 4.170 0.005 0.000 0.245 124 I C 2.488 178.407 176.117 -0.331 0.000 1.102 124 I CA 1.298 62.493 61.300 -0.175 0.000 1.385 124 I CB -0.261 37.666 38.000 -0.121 0.000 1.064 124 I HN 0.192 nan 8.210 nan 0.000 0.414 125 A N 0.370 122.927 122.820 -0.440 0.000 1.930 125 A HA -0.123 4.200 4.320 0.005 0.000 0.215 125 A C 2.176 179.556 177.584 -0.342 0.000 1.176 125 A CA 0.849 52.479 52.037 -0.678 0.000 0.632 125 A CB -0.678 18.064 19.000 -0.430 0.000 0.819 125 A HN 0.356 nan 8.150 nan 0.000 0.445 126 I N 0.141 120.558 120.570 -0.256 0.000 2.953 126 I HA -0.199 3.974 4.170 0.005 0.000 0.271 126 I C 1.239 177.288 176.117 -0.114 0.000 1.286 126 I CA 1.869 63.063 61.300 -0.176 0.000 1.449 126 I CB -0.250 37.646 38.000 -0.173 0.000 1.086 126 I HN 0.454 nan 8.210 nan 0.000 0.483 127 D N -1.384 118.939 120.400 -0.129 0.000 2.469 127 D HA 0.169 4.812 4.640 0.005 0.000 0.240 127 D C 0.886 177.154 176.300 -0.053 0.000 1.087 127 D CA 0.083 54.033 54.000 -0.083 0.000 0.876 127 D CB 0.469 41.211 40.800 -0.097 0.000 1.160 127 D HN 0.129 nan 8.370 nan 0.000 0.497 128 R N -0.225 120.230 120.500 -0.075 0.000 2.828 128 R HA 0.651 4.994 4.340 0.005 0.000 0.264 128 R C -1.085 175.276 176.300 0.101 0.000 1.022 128 R CA -0.978 55.123 56.100 0.001 0.000 1.021 128 R CB 2.407 32.689 30.300 -0.029 0.000 1.163 128 R HN -0.167 nan 8.270 nan 0.000 0.494 129 V N 2.564 122.562 119.914 0.140 0.000 2.370 129 V HA 0.249 4.372 4.120 0.005 0.000 0.279 129 V C -2.114 174.106 176.094 0.210 0.000 1.029 129 V CA -1.865 60.530 62.300 0.158 0.000 0.870 129 V CB 1.351 33.232 31.823 0.097 0.000 0.984 129 V HN 0.666 nan 8.190 nan 0.000 0.451 130 P HA 0.218 nan 4.420 nan 0.000 0.238 130 P C -0.009 177.295 177.300 0.008 0.000 1.729 130 P CA 0.428 63.578 63.100 0.083 0.000 1.055 130 P CB -0.225 31.489 31.700 0.024 0.000 1.980 131 L N 0.087 121.326 121.223 0.027 0.000 3.218 131 L HA 0.353 4.696 4.340 0.005 0.000 0.279 131 L C 1.345 178.211 176.870 -0.008 0.000 1.287 131 L CA -0.388 54.455 54.840 0.005 0.000 1.024 131 L CB 0.472 42.544 42.059 0.021 0.000 1.409 131 L HN 0.199 nan 8.230 nan 0.000 0.580 132 G N 0.072 108.854 108.800 -0.030 0.000 2.588 132 G HA2 0.237 4.200 3.960 0.005 0.000 0.278 132 G HA3 0.237 4.200 3.960 0.005 0.000 0.278 132 G C -1.898 172.971 174.900 -0.053 0.000 1.307 132 G CA -0.794 44.283 45.100 -0.038 0.000 1.016 132 G HN -0.014 nan 8.290 nan 0.000 0.503 133 P HA -0.128 nan 4.420 nan 0.000 0.214 133 P C 1.675 178.938 177.300 -0.062 0.000 1.163 133 P CA 1.147 64.219 63.100 -0.046 0.000 0.883 133 P CB 0.176 31.852 31.700 -0.041 0.000 0.788 134 N N -0.772 117.877 118.700 -0.086 0.000 2.188 134 N HA -0.081 4.662 4.740 0.005 0.000 0.184 134 N C 2.008 177.446 175.510 -0.121 0.000 1.018 134 N CA 1.655 54.643 53.050 -0.104 0.000 0.858 134 N CB -1.241 37.167 38.487 -0.131 0.000 0.989 134 N HN 0.159 nan 8.380 nan 0.000 0.426 135 G N 1.486 110.199 108.800 -0.145 0.000 2.418 135 G HA2 -0.207 3.756 3.960 0.005 0.000 0.217 135 G HA3 -0.207 3.756 3.960 0.005 0.000 0.217 135 G C 1.562 176.418 174.900 -0.074 0.000 1.158 135 G CA 0.578 45.596 45.100 -0.137 0.000 0.771 135 G HN 0.131 nan 8.290 nan 0.000 0.545 136 M N 0.366 119.933 119.600 -0.054 0.000 2.065 136 M HA -0.060 4.423 4.480 0.005 0.000 0.259 136 M C 2.805 179.087 176.300 -0.030 0.000 1.069 136 M CA 0.947 56.228 55.300 -0.031 0.000 1.110 136 M CB -1.156 31.430 32.600 -0.024 0.000 1.328 136 M HN 0.126 nan 8.290 nan 0.000 0.405 137 V N 0.180 120.071 119.914 -0.038 0.000 2.343 137 V HA -0.196 3.927 4.120 0.005 0.000 0.247 137 V C 2.635 178.707 176.094 -0.035 0.000 1.051 137 V CA 2.115 64.395 62.300 -0.033 0.000 1.036 137 V CB -1.613 30.187 31.823 -0.038 0.000 0.654 137 V HN 0.598 nan 8.190 nan 0.000 0.451 138 G N -1.288 107.482 108.800 -0.050 0.000 2.408 138 G HA2 -0.279 3.684 3.960 0.005 0.000 0.217 138 G HA3 -0.279 3.684 3.960 0.005 0.000 0.217 138 G C 1.644 176.524 174.900 -0.032 0.000 1.150 138 G CA 0.953 46.023 45.100 -0.050 0.000 0.776 138 G HN 0.417 nan 8.290 nan 0.000 0.542 139 M N 0.149 119.733 119.600 -0.027 0.000 2.117 139 M HA -0.046 4.437 4.480 0.005 0.000 0.262 139 M C 2.449 178.749 176.300 -0.000 0.000 1.065 139 M CA 2.014 57.309 55.300 -0.009 0.000 1.114 139 M CB -0.025 32.574 32.600 -0.002 0.000 1.361 139 M HN 0.294 nan 8.290 nan 0.000 0.408 140 E N 0.609 120.807 120.200 -0.003 0.000 2.058 140 E HA -0.215 4.138 4.350 0.005 0.000 0.194 140 E C 1.843 178.446 176.600 0.006 0.000 0.997 140 E CA 1.914 58.316 56.400 0.003 0.000 0.801 140 E CB -0.154 29.546 29.700 -0.001 0.000 0.746 140 E HN 0.468 nan 8.360 nan 0.000 0.450 141 R N -0.693 119.806 120.500 -0.002 0.000 2.092 141 R HA -0.033 4.310 4.340 0.005 0.000 0.231 141 R C 2.446 178.747 176.300 0.002 0.000 1.119 141 R CA 1.623 57.722 56.100 -0.001 0.000 0.970 141 R CB -0.422 29.870 30.300 -0.012 0.000 0.864 141 R HN 0.207 nan 8.270 nan 0.000 0.440 142 T N 0.990 115.543 114.554 -0.002 0.000 2.708 142 T HA -0.100 4.253 4.350 0.005 0.000 0.266 142 T C 1.799 176.514 174.700 0.024 0.000 1.037 142 T CA 1.096 63.195 62.100 -0.001 0.000 1.146 142 T CB -0.007 68.859 68.868 -0.004 0.000 0.865 142 T HN 0.059 nan 8.240 nan 0.000 0.435 143 M N 1.365 120.983 119.600 0.029 0.000 2.229 143 M HA 0.024 4.507 4.480 0.005 0.000 0.264 143 M C 2.147 178.484 176.300 0.061 0.000 1.063 143 M CA 1.027 56.356 55.300 0.047 0.000 1.114 143 M CB -1.475 31.147 32.600 0.037 0.000 1.387 143 M HN 0.195 nan 8.290 nan 0.000 0.420 144 N N 1.076 119.805 118.700 0.049 0.000 2.043 144 N HA -0.179 4.564 4.740 0.005 0.000 0.193 144 N C 1.576 177.141 175.510 0.091 0.000 1.037 144 N CA 1.356 54.440 53.050 0.056 0.000 0.851 144 N CB -0.305 38.205 38.487 0.038 0.000 1.027 144 N HN 0.189 nan 8.380 nan 0.000 0.422 145 L N 0.543 121.817 121.223 0.084 0.000 2.017 145 L HA -0.012 4.331 4.340 0.005 0.000 0.208 145 L C 2.036 179.086 176.870 0.300 0.000 1.073 145 L CA 1.499 56.410 54.840 0.119 0.000 0.745 145 L CB -0.777 41.285 42.059 0.005 0.000 0.894 145 L HN 0.300 nan 8.230 nan 0.000 0.432 146 L N -0.842 120.537 121.223 0.260 0.000 2.017 146 L HA -0.205 4.138 4.340 0.005 0.000 0.208 146 L C 2.771 179.838 176.870 0.328 0.000 1.073 146 L CA 1.428 56.525 54.840 0.427 0.000 0.745 146 L CB -0.556 41.642 42.059 0.233 0.000 0.894 146 L HN 0.246 nan 8.230 nan 0.000 0.432 147 R N -0.070 120.532 120.500 0.169 0.000 2.120 147 R HA -0.128 4.215 4.340 0.005 0.000 0.234 147 R C 2.501 178.833 176.300 0.053 0.000 1.123 147 R CA 1.507 57.654 56.100 0.079 0.000 0.975 147 R CB -0.410 29.925 30.300 0.059 0.000 0.866 147 R HN 0.460 nan 8.270 nan 0.000 0.446 148 S N -0.205 115.570 115.700 0.125 0.000 2.507 148 S HA -0.054 4.419 4.470 0.005 0.000 0.235 148 S C 1.794 176.389 174.600 -0.008 0.000 0.988 148 S CA 0.989 59.247 58.200 0.097 0.000 0.944 148 S CB 0.045 63.345 63.200 0.166 0.000 0.762 148 S HN 0.413 nan 8.310 nan 0.000 0.526 149 G N 0.016 108.683 108.800 -0.222 0.000 2.985 149 G HA2 0.439 4.402 3.960 0.005 0.000 0.209 149 G HA3 0.439 4.402 3.960 0.005 0.000 0.209 149 G C 0.973 175.493 174.900 -0.634 0.000 1.165 149 G CA -0.047 44.455 45.100 -0.997 0.000 0.776 149 G HN 1.409 nan 8.290 nan 0.000 0.541 150 G N -0.625 107.991 108.800 -0.307 0.000 2.132 150 G HA2 -0.206 3.757 3.960 0.005 0.000 0.228 150 G HA3 -0.206 3.757 3.960 0.005 0.000 0.228 150 G C 0.042 174.846 174.900 -0.160 0.000 1.000 150 G CA -0.210 44.775 45.100 -0.193 0.000 0.693 150 G HN 0.325 nan 8.290 nan 0.000 0.515 151 L N 1.809 122.930 121.223 -0.170 0.000 2.319 151 L HA 0.504 4.847 4.340 0.005 0.000 0.280 151 L C 1.246 178.076 176.870 -0.066 0.000 1.099 151 L CA -0.848 53.911 54.840 -0.135 0.000 0.828 151 L CB 0.289 42.277 42.059 -0.119 0.000 1.150 151 L HN 0.509 nan 8.230 nan 0.000 0.442 152 H N 0.149 119.207 119.070 -0.020 0.000 2.836 152 H HA 0.095 4.653 4.556 0.004 0.000 0.368 152 H C 0.420 175.761 175.328 0.021 0.000 1.164 152 H CA -0.475 55.572 56.048 -0.002 0.000 1.425 152 H CB 0.393 30.153 29.762 -0.005 0.000 1.414 152 H HN 0.612 nan 8.280 nan 0.000 0.614 153 D N 1.624 122.096 120.400 0.119 0.000 2.154 153 D HA -0.220 4.423 4.640 0.005 0.000 0.190 153 D C 1.665 177.991 176.300 0.044 0.000 1.003 153 D CA 2.092 56.135 54.000 0.070 0.000 0.849 153 D CB -0.270 40.582 40.800 0.087 0.000 0.942 153 D HN 0.813 nan 8.370 nan 0.000 0.446 154 E N -0.025 120.235 120.200 0.101 0.000 2.110 154 E HA -0.098 4.255 4.350 0.005 0.000 0.193 154 E C 2.295 178.883 176.600 -0.019 0.000 0.988 154 E CA 0.160 56.606 56.400 0.076 0.000 0.804 154 E CB -0.068 29.720 29.700 0.147 0.000 0.745 154 E HN 0.235 nan 8.360 nan 0.000 0.458 155 L N 0.142 121.172 121.223 -0.322 0.000 2.109 155 L HA -0.127 4.216 4.340 0.005 0.000 0.207 155 L C 2.334 179.153 176.870 -0.086 0.000 1.086 155 L CA 0.952 55.616 54.840 -0.293 0.000 0.760 155 L CB -0.217 41.430 42.059 -0.687 0.000 0.910 155 L HN 0.142 nan 8.230 nan 0.000 0.437 156 A N -0.397 122.374 122.820 -0.082 0.000 1.872 156 A HA -0.106 4.217 4.320 0.005 0.000 0.214 156 A C 2.424 180.031 177.584 0.038 0.000 1.187 156 A CA 1.429 53.474 52.037 0.013 0.000 0.614 156 A CB -0.666 18.349 19.000 0.024 0.000 0.826 156 A HN 0.476 nan 8.150 nan 0.000 0.442 157 A N -1.357 121.491 122.820 0.046 0.000 1.858 157 A HA -0.133 4.190 4.320 0.005 0.000 0.216 157 A C 2.198 179.835 177.584 0.090 0.000 1.190 157 A CA 1.758 53.836 52.037 0.068 0.000 0.617 157 A CB -0.930 18.117 19.000 0.080 0.000 0.827 157 A HN 0.705 nan 8.150 nan 0.000 0.443 158 Y N 0.884 121.189 120.300 0.008 0.000 2.242 158 Y HA 0.000 4.552 4.550 0.003 0.000 0.291 158 Y C 2.428 178.344 175.900 0.026 0.000 1.137 158 Y CA 1.189 59.300 58.100 0.018 0.000 1.181 158 Y CB -0.721 37.747 38.460 0.012 0.000 0.989 158 Y HN 0.221 nan 8.280 nan 0.000 0.527 159 G N -0.691 108.067 108.800 -0.069 0.000 2.408 159 G HA2 -0.203 3.760 3.960 0.005 0.000 0.217 159 G HA3 -0.203 3.760 3.960 0.005 0.000 0.217 159 G C 1.908 176.735 174.900 -0.122 0.000 1.150 159 G CA 0.674 45.706 45.100 -0.113 0.000 0.776 159 G HN 0.585 nan 8.290 nan 0.000 0.542 160 G N 0.488 109.250 108.800 -0.064 0.000 2.418 160 G HA2 -0.227 3.736 3.960 0.005 0.000 0.217 160 G HA3 -0.227 3.736 3.960 0.005 0.000 0.217 160 G C 1.511 176.368 174.900 -0.073 0.000 1.158 160 G CA 1.285 46.360 45.100 -0.041 0.000 0.771 160 G HN 0.397 nan 8.290 nan 0.000 0.545 161 D N 0.343 120.661 120.400 -0.137 0.000 2.084 161 D HA -0.107 4.536 4.640 0.005 0.000 0.194 161 D C 2.483 178.655 176.300 -0.212 0.000 0.990 161 D CA 0.866 54.778 54.000 -0.147 0.000 0.826 161 D CB -0.188 40.520 40.800 -0.154 0.000 0.971 161 D HN 0.169 nan 8.370 nan 0.000 0.453 162 L N 0.891 121.835 121.223 -0.465 0.000 2.042 162 L HA -0.117 4.226 4.340 0.005 0.000 0.210 162 L C 2.487 179.312 176.870 -0.075 0.000 1.076 162 L CA 1.350 55.994 54.840 -0.327 0.000 0.749 162 L CB -0.714 41.083 42.059 -0.437 0.000 0.893 162 L HN 0.096 nan 8.230 nan 0.000 0.432 163 L N -1.670 119.516 121.223 -0.061 0.000 2.056 163 L HA -0.182 4.161 4.340 0.005 0.000 0.207 163 L C 2.655 179.621 176.870 0.159 0.000 1.078 163 L CA 1.375 56.253 54.840 0.062 0.000 0.749 163 L CB -0.694 41.373 42.059 0.012 0.000 0.901 163 L HN 0.271 nan 8.230 nan 0.000 0.433 164 S N -0.874 114.885 115.700 0.098 0.000 2.356 164 S HA -0.201 4.272 4.470 0.005 0.000 0.223 164 S C 2.009 176.697 174.600 0.147 0.000 1.032 164 S CA 2.022 60.308 58.200 0.143 0.000 1.005 164 S CB -0.169 63.096 63.200 0.109 0.000 0.867 164 S HN 0.429 nan 8.310 nan 0.000 0.449 165 T N 1.552 116.164 114.554 0.097 0.000 2.684 165 T HA -0.105 4.248 4.350 0.005 0.000 0.267 165 T C 1.365 176.120 174.700 0.091 0.000 1.036 165 T CA 1.573 63.719 62.100 0.076 0.000 1.148 165 T CB -0.543 68.358 68.868 0.056 0.000 0.863 165 T HN 0.527 nan 8.240 nan 0.000 0.436 166 F N 2.142 122.097 119.950 0.010 0.000 2.069 166 F HA -0.159 4.374 4.527 0.009 0.000 0.298 166 F C 2.229 178.074 175.800 0.075 0.000 1.113 166 F CA 0.987 58.996 58.000 0.015 0.000 1.214 166 F CB -0.846 38.138 39.000 -0.026 0.000 0.978 166 F HN -0.074 nan 8.300 nan 0.000 0.474 167 V N 0.295 120.193 119.914 -0.027 0.000 2.287 167 V HA -0.347 3.776 4.120 0.005 0.000 0.248 167 V C 2.353 178.413 176.094 -0.056 0.000 1.053 167 V CA 2.466 64.780 62.300 0.024 0.000 1.027 167 V CB -1.348 30.686 31.823 0.352 0.000 0.646 167 V HN 0.493 nan 8.190 nan 0.000 0.447 168 T N 0.489 115.018 114.554 -0.043 0.000 2.708 168 T HA -0.176 4.177 4.350 0.005 0.000 0.266 168 T C 2.104 176.586 174.700 -0.363 0.000 1.037 168 T CA 1.678 63.580 62.100 -0.330 0.000 1.146 168 T CB -0.534 68.231 68.868 -0.172 0.000 0.865 168 T HN 0.577 nan 8.240 nan 0.000 0.435 169 A N 1.849 124.530 122.820 -0.233 0.000 1.883 169 A HA -0.176 4.147 4.320 0.005 0.000 0.217 169 A C 2.344 179.794 177.584 -0.223 0.000 1.186 169 A CA 1.471 53.389 52.037 -0.198 0.000 0.624 169 A CB -0.484 18.446 19.000 -0.117 0.000 0.822 169 A HN 0.334 nan 8.150 nan 0.000 0.444 170 E N -0.205 119.812 120.200 -0.305 0.000 2.077 170 E HA -0.131 4.222 4.350 0.005 0.000 0.193 170 E C 2.354 178.847 176.600 -0.178 0.000 0.989 170 E CA 1.277 57.536 56.400 -0.236 0.000 0.800 170 E CB -0.601 28.925 29.700 -0.289 0.000 0.746 170 E HN 0.583 nan 8.360 nan 0.000 0.452 171 A N 1.068 123.749 122.820 -0.231 0.000 1.930 171 A HA -0.136 4.187 4.320 0.005 0.000 0.217 171 A C 2.241 179.688 177.584 -0.229 0.000 1.175 171 A CA 1.079 52.982 52.037 -0.224 0.000 0.627 171 A CB -0.521 18.297 19.000 -0.304 0.000 0.815 171 A HN 0.234 nan 8.150 nan 0.000 0.443 172 L N 0.262 121.314 121.223 -0.285 0.000 2.017 172 L HA -0.165 4.178 4.340 0.005 0.000 0.208 172 L C 2.373 179.161 176.870 -0.137 0.000 1.073 172 L CA 2.866 57.575 54.840 -0.219 0.000 0.745 172 L CB -0.679 41.242 42.059 -0.230 0.000 0.894 172 L HN 0.549 nan 8.230 nan 0.000 0.432 173 E N -0.516 119.612 120.200 -0.119 0.000 2.058 173 E HA -0.328 4.025 4.350 0.005 0.000 0.194 173 E C 2.233 178.800 176.600 -0.055 0.000 0.997 173 E CA 2.034 58.391 56.400 -0.072 0.000 0.801 173 E CB -0.482 29.187 29.700 -0.052 0.000 0.746 173 E HN 0.666 nan 8.360 nan 0.000 0.450 174 Q N -0.206 119.555 119.800 -0.065 0.000 2.096 174 Q HA -0.179 4.164 4.340 0.005 0.000 0.204 174 Q C 2.256 178.229 176.000 -0.045 0.000 0.982 174 Q CA 1.896 57.670 55.803 -0.048 0.000 0.850 174 Q CB -0.445 28.257 28.738 -0.060 0.000 0.901 174 Q HN 0.353 nan 8.270 nan 0.000 0.422 175 S N -0.356 115.307 115.700 -0.061 0.000 2.399 175 S HA -0.161 4.312 4.470 0.005 0.000 0.231 175 S C 1.930 176.502 174.600 -0.045 0.000 1.022 175 S CA 1.484 59.654 58.200 -0.051 0.000 0.983 175 S CB -0.375 62.788 63.200 -0.062 0.000 0.803 175 S HN 0.610 nan 8.310 nan 0.000 0.480 176 S N 1.214 116.883 115.700 -0.052 0.000 2.453 176 S HA 0.004 4.477 4.470 0.005 0.000 0.231 176 S C 1.630 176.212 174.600 -0.030 0.000 1.005 176 S CA 0.350 58.521 58.200 -0.048 0.000 0.949 176 S CB -0.433 62.732 63.200 -0.058 0.000 0.774 176 S HN 0.697 nan 8.310 nan 0.000 0.510 177 R N 1.198 121.688 120.500 -0.016 0.000 2.313 177 R HA 0.329 4.672 4.340 0.005 0.000 0.199 177 R C -0.051 176.247 176.300 -0.005 0.000 0.958 177 R CA 0.136 56.236 56.100 0.001 0.000 1.047 177 R CB -0.184 30.124 30.300 0.013 0.000 0.955 177 R HN 0.407 nan 8.270 nan 0.000 0.481 190 V N 1.378 121.345 119.914 0.087 0.000 3.431 190 V HA 0.194 4.317 4.120 0.005 0.000 0.253 190 V C 2.095 178.241 176.094 0.088 0.000 1.184 190 V CA 1.311 63.651 62.300 0.067 0.000 1.104 190 V CB -0.293 31.558 31.823 0.046 0.000 0.799 190 V HN 0.462 nan 8.190 nan 0.000 0.462 191 F N 3.031 122.982 119.950 0.002 0.000 2.063 191 F HA -0.338 4.192 4.527 0.005 0.000 0.298 191 F C 2.298 178.106 175.800 0.012 0.000 1.105 191 F CA 2.242 60.241 58.000 -0.001 0.000 1.215 191 F CB -0.622 38.372 39.000 -0.010 0.000 0.972 191 F HN 0.098 nan 8.300 nan 0.000 0.483 192 A N -0.593 122.188 122.820 -0.065 0.000 2.024 192 A HA -0.238 4.085 4.320 0.005 0.000 0.220 192 A C 2.017 179.537 177.584 -0.107 0.000 1.164 192 A CA 1.980 53.924 52.037 -0.154 0.000 0.643 192 A CB -1.099 17.930 19.000 0.048 0.000 0.806 192 A HN 0.581 nan 8.150 nan 0.000 0.451 193 D N -0.725 119.648 120.400 -0.044 0.000 2.162 193 D HA -0.094 4.549 4.640 0.005 0.000 0.203 193 D C 2.135 178.419 176.300 -0.028 0.000 0.967 193 D CA 1.042 55.036 54.000 -0.010 0.000 0.840 193 D CB -0.142 40.653 40.800 -0.009 0.000 0.972 193 D HN 0.567 nan 8.370 nan 0.000 0.482 194 Q N -0.081 119.669 119.800 -0.083 0.000 2.172 194 Q HA -0.047 4.296 4.340 0.005 0.000 0.200 194 Q C 2.279 178.225 176.000 -0.091 0.000 0.964 194 Q CA 0.167 55.927 55.803 -0.072 0.000 0.855 194 Q CB 0.247 28.944 28.738 -0.069 0.000 0.918 194 Q HN 0.328 nan 8.270 nan 0.000 0.444 195 L N 0.779 121.856 121.223 -0.243 0.000 2.046 195 L HA -0.220 4.123 4.340 0.005 0.000 0.208 195 L C 2.530 179.395 176.870 -0.008 0.000 1.077 195 L CA 1.688 56.392 54.840 -0.226 0.000 0.747 195 L CB -0.670 41.099 42.059 -0.484 0.000 0.896 195 L HN 0.370 nan 8.230 nan 0.000 0.432 196 H N 0.014 119.027 119.070 -0.095 0.000 2.267 196 H HA -0.157 4.403 4.556 0.005 0.000 0.297 196 H C 1.978 177.291 175.328 -0.025 0.000 1.080 196 H CA 1.946 57.964 56.048 -0.050 0.000 1.278 196 H CB -0.484 29.247 29.762 -0.052 0.000 1.365 196 H HN 0.356 nan 8.280 nan 0.000 0.489 197 G N -0.577 108.326 108.800 0.171 0.000 2.469 197 G HA2 -0.343 3.620 3.960 0.005 0.000 0.219 197 G HA3 -0.343 3.620 3.960 0.005 0.000 0.219 197 G C 1.809 176.759 174.900 0.084 0.000 1.150 197 G CA 1.012 46.165 45.100 0.088 0.000 0.763 197 G HN 0.543 nan 8.290 nan 0.000 0.561 198 Y N 1.180 121.466 120.300 -0.023 0.000 2.097 198 Y HA -0.130 4.423 4.550 0.005 0.000 0.282 198 Y C 2.628 178.494 175.900 -0.056 0.000 1.152 198 Y CA 1.730 59.799 58.100 -0.051 0.000 1.136 198 Y CB -0.406 38.005 38.460 -0.082 0.000 0.975 198 Y HN 0.126 nan 8.280 nan 0.000 0.498 199 L N 0.090 121.278 121.223 -0.059 0.000 2.056 199 L HA -0.205 4.138 4.340 0.005 0.000 0.207 199 L C 2.794 179.588 176.870 -0.127 0.000 1.078 199 L CA 1.797 56.548 54.840 -0.148 0.000 0.749 199 L CB -1.085 40.944 42.059 -0.051 0.000 0.901 199 L HN 0.267 nan 8.230 nan 0.000 0.433 200 K N 0.089 120.474 120.400 -0.025 0.000 2.209 200 K HA -0.135 4.188 4.320 0.005 0.000 0.204 200 K C 1.966 178.546 176.600 -0.034 0.000 1.048 200 K CA 1.660 57.955 56.287 0.013 0.000 0.940 200 K CB -0.926 31.643 32.500 0.116 0.000 0.729 200 K HN 0.561 nan 8.250 nan 0.000 0.451 201 S N -0.353 115.291 115.700 -0.094 0.000 2.572 201 S HA 0.324 4.797 4.470 0.005 0.000 0.228 201 S C 0.350 174.861 174.600 -0.148 0.000 0.963 201 S CA -0.590 57.552 58.200 -0.096 0.000 0.939 201 S CB -0.331 62.821 63.200 -0.081 0.000 0.804 201 S HN 0.205 nan 8.310 nan 0.000 0.480 202 L N 3.531 124.631 121.223 -0.205 0.000 2.461 202 L HA 0.367 4.710 4.340 0.005 0.000 0.272 202 L C -2.064 174.807 176.870 0.002 0.000 1.197 202 L CA -1.783 52.941 54.840 -0.194 0.000 0.836 202 L CB -0.370 41.522 42.059 -0.279 0.000 1.105 202 L HN 0.129 nan 8.230 nan 0.000 0.477 203 P HA 0.013 nan 4.420 nan 0.000 0.259 203 P C 0.063 177.452 177.300 0.148 0.000 1.211 203 P CA -0.026 63.146 63.100 0.120 0.000 0.810 203 P CB 0.389 32.174 31.700 0.141 0.000 0.815 204 A N 4.059 126.928 122.820 0.081 0.000 2.076 204 A HA -0.149 4.174 4.320 0.005 0.000 0.220 204 A C 2.038 179.642 177.584 0.034 0.000 1.160 204 A CA 1.855 53.933 52.037 0.068 0.000 0.653 204 A CB -1.227 17.800 19.000 0.046 0.000 0.801 204 A HN 0.460 nan 8.150 nan 0.000 0.455 205 T N -0.759 113.803 114.554 0.012 0.000 2.942 205 T HA -0.016 4.337 4.350 0.005 0.000 0.265 205 T C 2.075 176.718 174.700 -0.096 0.000 1.062 205 T CA 1.554 63.636 62.100 -0.030 0.000 1.139 205 T CB -0.055 68.799 68.868 -0.023 0.000 0.883 205 T HN 0.490 nan 8.240 nan 0.000 0.468 206 S N 0.284 115.907 115.700 -0.128 0.000 2.456 206 S HA 0.246 4.719 4.470 0.005 0.000 0.224 206 S C 0.277 174.401 174.600 -0.793 0.000 1.035 206 S CA 0.177 58.114 58.200 -0.438 0.000 0.940 206 S CB 0.102 63.029 63.200 -0.455 0.000 0.799 206 S HN 0.430 nan 8.310 nan 0.000 0.508 207 F N 1.613 121.553 119.950 -0.016 0.000 2.542 207 F HA 0.370 4.900 4.527 0.004 0.000 0.323 207 F C -1.984 173.813 175.800 -0.006 0.000 1.411 207 F CA -2.081 55.911 58.000 -0.013 0.000 1.124 207 F CB 1.052 40.036 39.000 -0.026 0.000 1.331 207 F HN 0.003 nan 8.300 nan 0.000 0.560 208 P HA -0.138 nan 4.420 nan 0.000 0.217 208 P C 0.936 178.291 177.300 0.091 0.000 1.151 208 P CA 1.439 64.574 63.100 0.059 0.000 0.828 208 P CB 0.442 32.143 31.700 0.001 0.000 0.788 209 N N -0.304 118.446 118.700 0.084 0.000 2.171 209 N HA -0.065 4.678 4.740 0.005 0.000 0.184 209 N C 1.744 177.329 175.510 0.124 0.000 1.021 209 N CA 0.895 54.006 53.050 0.102 0.000 0.854 209 N CB -0.493 38.036 38.487 0.071 0.000 0.994 209 N HN 0.067 nan 8.380 nan 0.000 0.426 210 L N 1.215 122.516 121.223 0.130 0.000 2.093 210 L HA -0.063 4.280 4.340 0.005 0.000 0.208 210 L C 2.368 179.268 176.870 0.050 0.000 1.085 210 L CA 0.885 55.776 54.840 0.087 0.000 0.755 210 L CB -1.107 41.006 42.059 0.091 0.000 0.904 210 L HN -0.066 nan 8.230 nan 0.000 0.435 211 V N -1.024 118.939 119.914 0.082 0.000 2.261 211 V HA -0.328 3.795 4.120 0.005 0.000 0.246 211 V C 2.539 178.667 176.094 0.057 0.000 1.047 211 V CA 1.952 64.284 62.300 0.053 0.000 1.015 211 V CB -0.789 31.077 31.823 0.073 0.000 0.642 211 V HN 0.510 nan 8.190 nan 0.000 0.446 212 H N 0.128 119.204 119.070 0.010 0.000 2.352 212 H HA -0.087 4.471 4.556 0.004 0.000 0.299 212 H C 1.690 177.013 175.328 -0.009 0.000 1.097 212 H CA 1.743 57.795 56.048 0.005 0.000 1.311 212 H CB -0.170 29.598 29.762 0.009 0.000 1.377 212 H HN 0.352 nan 8.280 nan 0.000 0.504 213 L N 0.240 121.453 121.223 -0.017 0.000 2.627 213 L HA 0.227 4.570 4.340 0.005 0.000 0.232 213 L C 2.347 179.137 176.870 -0.133 0.000 1.150 213 L CA 0.236 55.030 54.840 -0.076 0.000 0.917 213 L CB -0.228 41.845 42.059 0.023 0.000 1.104 213 L HN 0.381 nan 8.230 nan 0.000 0.445 214 A N 0.964 123.683 122.820 -0.169 0.000 1.892 214 A HA -0.186 4.137 4.320 0.005 0.000 0.218 214 A C 2.363 179.633 177.584 -0.524 0.000 1.188 214 A CA 2.104 53.974 52.037 -0.279 0.000 0.631 214 A CB -1.019 17.837 19.000 -0.239 0.000 0.822 214 A HN 0.450 nan 8.150 nan 0.000 0.447 215 G N -0.128 108.363 108.800 -0.516 0.000 2.484 215 G HA2 -0.135 3.828 3.960 0.005 0.000 0.215 215 G HA3 -0.135 3.828 3.960 0.005 0.000 0.215 215 G C -0.176 174.606 174.900 -0.196 0.000 1.219 215 G CA 1.233 46.091 45.100 -0.403 0.000 0.791 215 G HN 0.492 nan 8.290 nan 0.000 0.550 216 P HA -0.108 nan 4.420 nan 0.000 0.216 216 P C 1.943 179.210 177.300 -0.054 0.000 1.154 216 P CA 0.976 64.039 63.100 -0.062 0.000 0.865 216 P CB -0.132 31.542 31.700 -0.044 0.000 0.789 217 I N -0.547 119.976 120.570 -0.079 0.000 2.179 217 I HA -0.226 3.947 4.170 0.005 0.000 0.242 217 I C 2.464 178.550 176.117 -0.051 0.000 1.088 217 I CA 2.275 63.544 61.300 -0.050 0.000 1.357 217 I CB -1.066 36.903 38.000 -0.051 0.000 1.051 217 I HN 0.128 nan 8.210 nan 0.000 0.409 218 T N -3.472 111.022 114.554 -0.101 0.000 2.937 218 T HA 0.013 4.366 4.350 0.005 0.000 0.260 218 T C 1.834 176.521 174.700 -0.022 0.000 1.051 218 T CA 1.230 63.283 62.100 -0.078 0.000 1.141 218 T CB -0.049 68.747 68.868 -0.120 0.000 0.879 218 T HN 0.145 nan 8.240 nan 0.000 0.459 219 S N 0.437 116.126 115.700 -0.020 0.000 2.499 219 S HA 0.412 4.885 4.470 0.005 0.000 0.225 219 S C 0.687 175.306 174.600 0.031 0.000 1.050 219 S CA -0.485 57.728 58.200 0.022 0.000 0.928 219 S CB -0.317 62.908 63.200 0.041 0.000 0.803 219 S HN 0.400 nan 8.310 nan 0.000 0.506 220 L N 3.744 124.982 121.223 0.026 0.000 2.720 220 L HA -0.091 4.252 4.340 0.005 0.000 0.289 220 L C 0.707 177.605 176.870 0.045 0.000 1.232 220 L CA 0.144 55.006 54.840 0.037 0.000 0.915 220 L CB 0.068 42.153 42.059 0.044 0.000 1.184 220 L HN 0.381 nan 8.230 nan 0.000 0.491 221 D N 3.044 123.471 120.400 0.045 0.000 2.525 221 D HA -0.087 4.556 4.640 0.005 0.000 0.235 221 D C 0.928 177.264 176.300 0.060 0.000 1.137 221 D CA 0.222 54.250 54.000 0.046 0.000 0.868 221 D CB 1.175 42.001 40.800 0.043 0.000 1.180 221 D HN 0.568 nan 8.370 nan 0.000 0.465 222 S N 3.061 118.791 115.700 0.050 0.000 2.365 222 S HA -0.188 4.285 4.470 0.005 0.000 0.225 222 S C 1.220 175.879 174.600 0.098 0.000 1.039 222 S CA 1.182 59.416 58.200 0.056 0.000 1.033 222 S CB -0.091 63.119 63.200 0.016 0.000 0.887 222 S HN 0.587 nan 8.310 nan 0.000 0.447 223 D N 0.489 120.937 120.400 0.079 0.000 2.117 223 D HA -0.092 4.551 4.640 0.005 0.000 0.197 223 D C 2.167 178.568 176.300 0.168 0.000 0.987 223 D CA 1.016 55.084 54.000 0.113 0.000 0.829 223 D CB -0.222 40.618 40.800 0.066 0.000 0.961 223 D HN 0.172 nan 8.370 nan 0.000 0.460 224 R N 1.156 121.729 120.500 0.120 0.000 2.090 224 R HA -0.021 4.322 4.340 0.005 0.000 0.228 224 R C 2.190 178.569 176.300 0.131 0.000 1.110 224 R CA 1.215 57.381 56.100 0.110 0.000 0.973 224 R CB -0.145 30.199 30.300 0.074 0.000 0.869 224 R HN 0.208 nan 8.270 nan 0.000 0.440 225 R N -1.042 119.543 120.500 0.143 0.000 2.092 225 R HA -0.108 4.235 4.340 0.005 0.000 0.231 225 R C 2.121 178.575 176.300 0.257 0.000 1.119 225 R CA 1.468 57.666 56.100 0.163 0.000 0.970 225 R CB -1.060 29.323 30.300 0.137 0.000 0.864 225 R HN 0.243 nan 8.270 nan 0.000 0.440 226 F N 2.743 122.781 119.950 0.146 0.000 2.075 226 F HA -0.137 4.395 4.527 0.008 0.000 0.297 226 F C 2.257 178.219 175.800 0.271 0.000 1.113 226 F CA 1.672 59.813 58.000 0.234 0.000 1.218 226 F CB -0.007 39.056 39.000 0.106 0.000 0.984 226 F HN -0.086 nan 8.300 nan 0.000 0.472 227 E N 0.526 120.856 120.200 0.216 0.000 2.106 227 E HA -0.184 4.169 4.350 0.005 0.000 0.192 227 E C 2.524 179.112 176.600 -0.020 0.000 0.984 227 E CA 1.004 57.443 56.400 0.066 0.000 0.806 227 E CB -0.726 29.048 29.700 0.122 0.000 0.750 227 E HN 0.477 nan 8.360 nan 0.000 0.458 228 L N 0.263 121.501 121.223 0.025 0.000 1.994 228 L HA -0.137 4.206 4.340 0.005 0.000 0.208 228 L C 2.433 179.246 176.870 -0.096 0.000 1.071 228 L CA 1.591 56.424 54.840 -0.011 0.000 0.745 228 L CB -0.695 41.382 42.059 0.029 0.000 0.892 228 L HN 0.208 nan 8.230 nan 0.000 0.431 229 G N -0.592 108.154 108.800 -0.091 0.000 2.418 229 G HA2 -0.254 3.709 3.960 0.005 0.000 0.217 229 G HA3 -0.254 3.709 3.960 0.005 0.000 0.217 229 G C 1.617 176.028 174.900 -0.816 0.000 1.158 229 G CA 0.516 45.386 45.100 -0.384 0.000 0.771 229 G HN 0.271 nan 8.290 nan 0.000 0.545 230 L N -0.003 120.814 121.223 -0.677 0.000 2.012 230 L HA -0.104 4.239 4.340 0.005 0.000 0.210 230 L C 2.903 179.563 176.870 -0.351 0.000 1.073 230 L CA 2.058 56.543 54.840 -0.593 0.000 0.748 230 L CB -0.220 41.553 42.059 -0.477 0.000 0.891 230 L HN 0.287 nan 8.230 nan 0.000 0.431 231 E N 0.550 120.613 120.200 -0.229 0.000 2.058 231 E HA -0.242 4.111 4.350 0.005 0.000 0.194 231 E C 1.952 178.475 176.600 -0.128 0.000 0.997 231 E CA 1.652 57.973 56.400 -0.132 0.000 0.801 231 E CB -0.333 29.320 29.700 -0.077 0.000 0.746 231 E HN 0.510 nan 8.360 nan 0.000 0.450 232 I N 0.039 120.511 120.570 -0.163 0.000 2.127 232 I HA -0.298 3.875 4.170 0.005 0.000 0.241 232 I C 2.347 178.380 176.117 -0.139 0.000 1.075 232 I CA 1.295 62.515 61.300 -0.133 0.000 1.334 232 I CB -0.288 37.629 38.000 -0.138 0.000 1.040 232 I HN 0.159 nan 8.210 nan 0.000 0.405 233 I N 0.161 120.590 120.570 -0.234 0.000 2.202 233 I HA -0.276 3.897 4.170 0.005 0.000 0.242 233 I C 2.398 178.468 176.117 -0.079 0.000 1.091 233 I CA 1.092 62.282 61.300 -0.183 0.000 1.368 233 I CB -0.289 37.532 38.000 -0.299 0.000 1.058 233 I HN 0.151 nan 8.210 nan 0.000 0.410 234 I N 1.170 121.688 120.570 -0.087 0.000 2.163 234 I HA -0.312 3.861 4.170 0.005 0.000 0.243 234 I C 2.883 179.058 176.117 0.097 0.000 1.085 234 I CA 1.846 63.163 61.300 0.029 0.000 1.347 234 I CB -1.461 36.529 38.000 -0.018 0.000 1.044 234 I HN 0.210 nan 8.210 nan 0.000 0.408 235 A N 0.943 123.782 122.820 0.032 0.000 1.940 235 A HA -0.142 4.181 4.320 0.005 0.000 0.219 235 A C 2.481 180.084 177.584 0.032 0.000 1.176 235 A CA 2.061 54.118 52.037 0.034 0.000 0.631 235 A CB -1.299 17.704 19.000 0.005 0.000 0.814 235 A HN 0.467 nan 8.150 nan 0.000 0.446 236 G N -0.599 108.212 108.800 0.019 0.000 2.430 236 G HA2 -0.015 3.948 3.960 0.005 0.000 0.216 236 G HA3 -0.015 3.948 3.960 0.005 0.000 0.216 236 G C 1.525 176.450 174.900 0.042 0.000 1.146 236 G CA 0.794 45.908 45.100 0.023 0.000 0.793 236 G HN 0.427 nan 8.290 nan 0.000 0.537 237 L N -0.071 121.193 121.223 0.069 0.000 2.046 237 L HA 0.001 4.344 4.340 0.005 0.000 0.208 237 L C 2.862 179.744 176.870 0.019 0.000 1.077 237 L CA 0.573 55.464 54.840 0.085 0.000 0.747 237 L CB -0.419 41.768 42.059 0.213 0.000 0.896 237 L HN 0.168 nan 8.230 nan 0.000 0.432 238 L N -0.312 120.932 121.223 0.036 0.000 2.046 238 L HA -0.210 4.133 4.340 0.005 0.000 0.208 238 L C 2.922 179.766 176.870 -0.043 0.000 1.077 238 L CA 1.207 56.015 54.840 -0.053 0.000 0.747 238 L CB -0.747 41.319 42.059 0.013 0.000 0.896 238 L HN 0.248 nan 8.230 nan 0.000 0.432 239 A N 0.302 123.119 122.820 -0.004 0.000 1.908 239 A HA -0.180 4.143 4.320 0.005 0.000 0.218 239 A C 2.386 179.972 177.584 0.004 0.000 1.181 239 A CA 1.937 53.974 52.037 -0.001 0.000 0.627 239 A CB -1.316 17.690 19.000 0.010 0.000 0.818 239 A HN 0.466 nan 8.150 nan 0.000 0.445 240 G N -0.882 107.927 108.800 0.015 0.000 2.422 240 G HA2 0.073 4.036 3.960 0.005 0.000 0.218 240 G HA3 0.073 4.036 3.960 0.005 0.000 0.218 240 G C 1.679 176.609 174.900 0.051 0.000 1.140 240 G CA 1.270 46.398 45.100 0.046 0.000 0.775 240 G HN 0.796 nan 8.290 nan 0.000 0.545 241 A N 0.090 122.898 122.820 -0.020 0.000 1.933 241 A HA 0.371 4.694 4.320 0.005 0.000 0.218 241 A C 2.261 179.827 177.584 -0.030 0.000 1.175 241 A CA 1.835 53.842 52.037 -0.051 0.000 0.628 241 A CB -0.888 17.998 19.000 -0.190 0.000 0.814 241 A HN 1.722 nan 8.150 nan 0.000 0.444 242 G N -1.805 106.974 108.800 -0.035 0.000 2.543 242 G HA2 0.047 4.010 3.960 0.005 0.000 0.286 242 G HA3 0.047 4.010 3.960 0.005 0.000 0.286 242 G C 0.381 175.256 174.900 -0.042 0.000 1.153 242 G CA 1.231 46.315 45.100 -0.028 0.000 0.968 242 G HN 1.536 nan 8.290 nan 0.000 0.544 243 E N 0.000 120.179 120.200 -0.035 0.000 2.725 243 E HA 0.000 4.353 4.350 0.005 0.000 0.291 243 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 243 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440