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 2q2v_1_C DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPLVQ KQIDDRXXXX DATA SEQUENCE XXXLQAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.653 174.700 -0.079 0.000 1.109 2 T CA 0.000 62.072 62.100 -0.046 0.000 1.349 2 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 3 L N 0.750 121.919 121.223 -0.090 0.000 3.333 3 L HA 0.427 4.767 4.340 -0.000 0.000 0.299 3 L C 0.179 176.966 176.870 -0.138 0.000 1.256 3 L CA -0.266 54.497 54.840 -0.128 0.000 1.037 3 L CB 0.814 42.816 42.059 -0.095 0.000 1.423 3 L HN 0.027 nan 8.230 nan 0.000 0.605 4 K N 0.736 121.068 120.400 -0.112 0.000 2.448 4 K HA 0.254 4.574 4.320 -0.000 0.000 0.278 4 K C 1.220 177.748 176.600 -0.119 0.000 1.009 4 K CA 1.296 57.524 56.287 -0.099 0.000 0.995 4 K CB 0.607 33.066 32.500 -0.069 0.000 0.917 4 K HN 0.249 nan 8.250 nan 0.000 0.481 5 G N 3.069 111.805 108.800 -0.108 0.000 2.358 5 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.224 5 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.224 5 G C -0.127 174.695 174.900 -0.129 0.000 1.073 5 G CA 0.058 45.095 45.100 -0.106 0.000 0.635 5 G HN 0.551 nan 8.290 nan 0.000 0.509 6 K N 1.217 121.515 120.400 -0.171 0.000 2.219 6 K HA 0.611 4.931 4.320 -0.000 0.000 0.258 6 K C -0.010 176.489 176.600 -0.168 0.000 1.008 6 K CA 0.702 56.888 56.287 -0.168 0.000 0.928 6 K CB 0.761 33.137 32.500 -0.207 0.000 0.983 6 K HN 0.158 nan 8.250 nan 0.000 0.484 7 T N 1.067 115.540 114.554 -0.136 0.000 2.841 7 T HA 0.625 4.975 4.350 -0.000 0.000 0.285 7 T C -1.216 173.416 174.700 -0.114 0.000 0.991 7 T CA -0.734 61.238 62.100 -0.214 0.000 0.966 7 T CB 1.511 70.273 68.868 -0.177 0.000 0.962 7 T HN 0.567 nan 8.240 nan 0.000 0.438 8 A N 3.361 126.091 122.820 -0.151 0.000 2.330 8 A HA 0.847 5.167 4.320 -0.000 0.000 0.327 8 A C -0.839 176.691 177.584 -0.090 0.000 1.155 8 A CA -0.728 51.263 52.037 -0.078 0.000 0.803 8 A CB 0.871 19.835 19.000 -0.060 0.000 1.208 8 A HN 0.862 nan 8.150 nan 0.000 0.477 9 L N 3.450 124.631 121.223 -0.070 0.000 2.298 9 L HA 0.677 5.017 4.340 -0.000 0.000 0.284 9 L C -1.403 175.423 176.870 -0.073 0.000 1.013 9 L CA -0.586 54.190 54.840 -0.108 0.000 0.824 9 L CB 1.459 43.385 42.059 -0.220 0.000 1.221 9 L HN 0.421 nan 8.230 nan 0.000 0.418 10 V N 3.485 123.364 119.914 -0.060 0.000 2.334 10 V HA 0.331 4.451 4.120 -0.000 0.000 0.281 10 V C 0.486 176.556 176.094 -0.040 0.000 1.016 10 V CA -0.538 61.741 62.300 -0.035 0.000 0.832 10 V CB 1.466 33.279 31.823 -0.016 0.000 0.999 10 V HN 0.857 nan 8.190 nan 0.000 0.439 11 T N 1.089 115.621 114.554 -0.038 0.000 2.918 11 T HA 0.469 4.819 4.350 -0.000 0.000 0.302 11 T C 1.055 175.733 174.700 -0.037 0.000 1.045 11 T CA 0.381 62.454 62.100 -0.046 0.000 1.114 11 T CB 1.194 70.045 68.868 -0.028 0.000 0.965 11 T HN 1.926 nan 8.240 nan 0.000 0.540 12 G N 1.890 110.653 108.800 -0.061 0.000 2.371 12 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.299 12 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.299 12 G C 0.403 175.298 174.900 -0.009 0.000 1.014 12 G CA 0.215 45.281 45.100 -0.057 0.000 1.097 12 G HN 1.678 nan 8.290 nan 0.000 0.512 13 S N -1.536 114.172 115.700 0.014 0.000 2.601 13 S HA 0.349 4.819 4.470 -0.000 0.000 0.244 13 S C 1.330 175.959 174.600 0.047 0.000 1.001 13 S CA 0.812 59.030 58.200 0.030 0.000 0.984 13 S CB 1.170 64.388 63.200 0.028 0.000 0.842 13 S HN 0.649 nan 8.310 nan 0.000 0.474 14 T N 1.937 116.521 114.554 0.049 0.000 3.081 14 T HA 0.263 4.613 4.350 -0.000 0.000 0.255 14 T C 0.595 175.310 174.700 0.023 0.000 1.113 14 T CA 0.835 62.958 62.100 0.039 0.000 1.082 14 T CB -0.220 68.675 68.868 0.045 0.000 0.939 14 T HN 0.695 nan 8.240 nan 0.000 0.506 15 S N -1.799 113.917 115.700 0.026 0.000 2.615 15 S HA 0.641 5.111 4.470 -0.000 0.000 0.269 15 S C 0.653 175.266 174.600 0.021 0.000 1.161 15 S CA -0.009 58.204 58.200 0.021 0.000 0.817 15 S CB 1.054 64.270 63.200 0.027 0.000 1.131 15 S HN 0.823 nan 8.310 nan 0.000 0.467 16 G N 1.563 110.371 108.800 0.014 0.000 2.611 16 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.301 16 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.301 16 G C 0.737 175.648 174.900 0.018 0.000 1.233 16 G CA 0.564 45.673 45.100 0.014 0.000 0.993 16 G HN 1.266 nan 8.290 nan 0.000 0.553 17 I N 1.719 122.307 120.570 0.030 0.000 2.252 17 I HA -0.021 4.149 4.170 -0.000 0.000 0.245 17 I C 3.132 179.265 176.117 0.027 0.000 1.102 17 I CA 1.864 63.184 61.300 0.034 0.000 1.385 17 I CB -0.728 37.302 38.000 0.050 0.000 1.064 17 I HN 0.638 nan 8.210 nan 0.000 0.414 18 G N 1.028 109.843 108.800 0.025 0.000 2.442 18 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 18 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 18 G C 1.651 176.562 174.900 0.018 0.000 1.141 18 G CA 0.841 45.952 45.100 0.018 0.000 0.763 18 G HN 0.279 nan 8.290 nan 0.000 0.554 19 L N 1.498 122.733 121.223 0.020 0.000 2.027 19 L HA 0.210 4.550 4.340 -0.000 0.000 0.206 19 L C 2.785 179.667 176.870 0.019 0.000 1.074 19 L CA 2.357 57.210 54.840 0.022 0.000 0.745 19 L CB -1.087 40.984 42.059 0.020 0.000 0.898 19 L HN 0.146 nan 8.230 nan 0.000 0.433 20 G N 0.012 108.822 108.800 0.016 0.000 2.446 20 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 20 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 20 G C 1.647 176.556 174.900 0.015 0.000 1.168 20 G CA 1.346 46.454 45.100 0.014 0.000 0.771 20 G HN 0.489 nan 8.290 nan 0.000 0.551 21 I N 1.378 121.958 120.570 0.017 0.000 2.226 21 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 21 I C 3.320 179.437 176.117 -0.001 0.000 1.100 21 I CA 0.937 62.246 61.300 0.014 0.000 1.374 21 I CB -0.268 37.742 38.000 0.017 0.000 1.057 21 I HN 0.250 nan 8.210 nan 0.000 0.413 22 A N 0.232 123.052 122.820 -0.000 0.000 1.892 22 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 22 A C 2.263 179.833 177.584 -0.024 0.000 1.188 22 A CA 1.874 53.905 52.037 -0.009 0.000 0.631 22 A CB -0.730 18.276 19.000 0.009 0.000 0.822 22 A HN 0.477 nan 8.150 nan 0.000 0.447 23 Q N -0.715 119.082 119.800 -0.005 0.000 2.084 23 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 23 Q C 2.181 178.120 176.000 -0.102 0.000 0.978 23 Q CA 1.762 57.561 55.803 -0.006 0.000 0.844 23 Q CB -0.328 28.438 28.738 0.046 0.000 0.898 23 Q HN 0.516 nan 8.270 nan 0.000 0.426 24 V N 0.566 120.445 119.914 -0.059 0.000 2.358 24 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 24 V C 2.093 178.127 176.094 -0.100 0.000 1.047 24 V CA 1.135 63.397 62.300 -0.063 0.000 1.035 24 V CB -0.412 31.408 31.823 -0.004 0.000 0.658 24 V HN 0.300 nan 8.190 nan 0.000 0.452 25 L N 0.479 121.653 121.223 -0.082 0.000 2.046 25 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 25 L C 2.608 179.390 176.870 -0.147 0.000 1.077 25 L CA 2.273 57.062 54.840 -0.086 0.000 0.747 25 L CB -1.542 40.481 42.059 -0.059 0.000 0.896 25 L HN 0.314 nan 8.230 nan 0.000 0.432 26 A N -0.857 121.840 122.820 -0.204 0.000 1.877 26 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 26 A C 2.518 179.820 177.584 -0.470 0.000 1.186 26 A CA 1.692 53.563 52.037 -0.277 0.000 0.620 26 A CB -0.583 18.290 19.000 -0.210 0.000 0.822 26 A HN 0.373 nan 8.150 nan 0.000 0.443 27 R N -0.324 119.739 120.500 -0.728 0.000 2.127 27 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 27 R C 1.889 178.079 176.300 -0.184 0.000 1.134 27 R CA 1.317 57.095 56.100 -0.537 0.000 0.975 27 R CB -0.305 29.802 30.300 -0.322 0.000 0.865 27 R HN 0.452 nan 8.270 nan 0.000 0.447 28 A N -0.731 121.997 122.820 -0.153 0.000 2.238 28 A HA 0.208 4.528 4.320 -0.000 0.000 0.208 28 A C 1.298 178.834 177.584 -0.080 0.000 1.177 28 A CA 0.802 52.790 52.037 -0.083 0.000 0.804 28 A CB 0.062 19.025 19.000 -0.062 0.000 0.823 28 A HN 0.559 nan 8.150 nan 0.000 0.482 29 G N -2.244 106.498 108.800 -0.096 0.000 2.179 29 G HA2 0.136 4.096 3.960 -0.000 0.000 0.220 29 G HA3 0.136 4.096 3.960 -0.000 0.000 0.220 29 G C 0.364 175.204 174.900 -0.100 0.000 0.990 29 G CA 0.111 45.166 45.100 -0.076 0.000 0.646 29 G HN 1.515 nan 8.290 nan 0.000 0.517 30 A N 0.301 123.049 122.820 -0.120 0.000 2.401 30 A HA 0.614 4.934 4.320 -0.000 0.000 0.259 30 A C 0.579 178.046 177.584 -0.195 0.000 1.103 30 A CA -0.235 51.712 52.037 -0.151 0.000 0.789 30 A CB 0.281 19.203 19.000 -0.130 0.000 1.035 30 A HN 0.349 nan 8.150 nan 0.000 0.491 31 N N 0.848 119.363 118.700 -0.308 0.000 2.453 31 N HA 0.295 5.035 4.740 -0.000 0.000 0.253 31 N C -0.481 174.716 175.510 -0.523 0.000 1.252 31 N CA 0.223 52.958 53.050 -0.524 0.000 0.917 31 N CB 0.677 38.515 38.487 -1.080 0.000 1.117 31 N HN 0.428 nan 8.380 nan 0.000 0.442 32 I N 1.305 121.628 120.570 -0.411 0.000 2.498 32 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 32 I C -0.313 175.784 176.117 -0.033 0.000 1.032 32 I CA -0.777 60.410 61.300 -0.189 0.000 1.073 32 I CB 1.584 39.548 38.000 -0.060 0.000 1.251 32 I HN 0.021 nan 8.210 nan 0.000 0.426 33 V N 6.773 126.685 119.914 -0.003 0.000 2.333 33 V HA 0.394 4.514 4.120 -0.000 0.000 0.274 33 V C 0.433 176.537 176.094 0.016 0.000 1.028 33 V CA -0.436 61.913 62.300 0.081 0.000 0.851 33 V CB 1.460 33.300 31.823 0.029 0.000 1.000 33 V HN 0.463 nan 8.190 nan 0.000 0.456 34 L N 4.384 125.647 121.223 0.067 0.000 2.416 34 L HA 0.617 4.957 4.340 -0.000 0.000 0.262 34 L C 0.054 176.926 176.870 0.003 0.000 1.093 34 L CA -0.256 54.636 54.840 0.087 0.000 0.801 34 L CB 1.341 43.527 42.059 0.211 0.000 1.191 34 L HN 0.752 nan 8.230 nan 0.000 0.459 35 N N -0.280 118.437 118.700 0.030 0.000 2.598 35 N HA 0.732 5.472 4.740 -0.000 0.000 0.263 35 N C -0.998 174.525 175.510 0.022 0.000 1.254 35 N CA 0.297 53.272 53.050 -0.125 0.000 0.863 35 N CB 2.219 40.633 38.487 -0.123 0.000 1.586 35 N HN 0.894 nan 8.380 nan 0.000 0.491 36 G N 0.104 108.900 108.800 -0.008 0.000 2.334 36 G HA2 0.162 4.122 3.960 -0.000 0.000 0.566 36 G HA3 0.162 4.122 3.960 -0.000 0.000 0.566 36 G C -1.601 173.362 174.900 0.105 0.000 1.413 36 G CA -0.987 44.057 45.100 -0.094 0.000 0.993 36 G HN 0.328 nan 8.290 nan 0.000 0.642 37 F N 1.015 121.037 119.950 0.120 0.000 2.368 37 F HA 0.757 5.284 4.527 -0.000 0.000 0.315 37 F C 1.476 177.304 175.800 0.046 0.000 1.145 37 F CA 0.530 58.580 58.000 0.083 0.000 1.095 37 F CB 0.651 39.685 39.000 0.057 0.000 1.286 37 F HN 1.996 nan 8.300 nan 0.000 0.530 38 G N 0.725 109.668 108.800 0.239 0.000 2.741 38 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.222 38 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.222 38 G C -1.016 173.898 174.900 0.022 0.000 1.364 38 G CA -0.628 44.530 45.100 0.097 0.000 0.866 38 G HN 0.762 nan 8.290 nan 0.000 0.555 39 D N 0.836 121.227 120.400 -0.015 0.000 2.343 39 D HA 0.472 5.111 4.640 -0.000 0.000 0.255 39 D C -0.635 175.594 176.300 -0.119 0.000 1.187 39 D CA -1.552 52.411 54.000 -0.062 0.000 0.875 39 D CB 1.316 42.093 40.800 -0.037 0.000 1.136 39 D HN 0.092 nan 8.370 nan 0.000 0.469 40 P HA 0.160 nan 4.420 nan 0.000 0.245 40 P C 0.925 178.138 177.300 -0.145 0.000 1.203 40 P CA 0.081 62.998 63.100 -0.305 0.000 0.792 40 P CB 0.331 31.576 31.700 -0.758 0.000 0.997 41 A N 1.621 124.382 122.820 -0.098 0.000 1.903 41 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 41 A C -0.063 177.501 177.584 -0.032 0.000 1.191 41 A CA 2.083 54.090 52.037 -0.050 0.000 0.638 41 A CB -2.242 16.736 19.000 -0.037 0.000 0.823 41 A HN 0.210 nan 8.150 nan 0.000 0.451 42 P HA -0.135 nan 4.420 nan 0.000 0.215 42 P C 1.818 179.114 177.300 -0.007 0.000 1.157 42 P CA 1.976 65.066 63.100 -0.016 0.000 0.868 42 P CB -0.181 31.509 31.700 -0.015 0.000 0.788 43 A N -0.546 122.268 122.820 -0.011 0.000 1.851 43 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 43 A C 2.268 179.867 177.584 0.025 0.000 1.195 43 A CA 1.768 53.811 52.037 0.010 0.000 0.622 43 A CB -1.731 17.275 19.000 0.010 0.000 0.831 43 A HN 0.106 nan 8.150 nan 0.000 0.444 44 L N -0.852 120.380 121.223 0.015 0.000 2.083 44 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 44 L C 3.034 179.922 176.870 0.029 0.000 1.083 44 L CA 1.173 56.033 54.840 0.035 0.000 0.752 44 L CB -0.376 41.700 42.059 0.028 0.000 0.899 44 L HN 0.454 nan 8.230 nan 0.000 0.433 45 A N -1.051 121.775 122.820 0.011 0.000 1.929 45 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 45 A C 2.241 179.820 177.584 -0.008 0.000 1.176 45 A CA 1.054 53.090 52.037 -0.001 0.000 0.628 45 A CB -0.259 18.736 19.000 -0.009 0.000 0.816 45 A HN 0.292 nan 8.150 nan 0.000 0.444 46 E N 0.274 120.479 120.200 0.009 0.000 2.051 46 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 46 E C 2.030 178.665 176.600 0.058 0.000 0.991 46 E CA 1.717 58.129 56.400 0.021 0.000 0.799 46 E CB -0.346 29.380 29.700 0.044 0.000 0.748 46 E HN 0.875 nan 8.360 nan 0.000 0.449 47 I N -2.343 118.292 120.570 0.107 0.000 2.716 47 I HA 0.117 4.287 4.170 -0.000 0.000 0.259 47 I C 2.269 178.495 176.117 0.181 0.000 1.172 47 I CA 0.877 62.310 61.300 0.221 0.000 1.478 47 I CB -0.297 37.789 38.000 0.143 0.000 1.104 47 I HN -0.162 nan 8.210 nan 0.000 0.439 48 A N 2.204 125.065 122.820 0.068 0.000 2.019 48 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 48 A C 2.427 179.996 177.584 -0.026 0.000 1.164 48 A CA 1.256 53.316 52.037 0.038 0.000 0.644 48 A CB -0.688 18.328 19.000 0.026 0.000 0.805 48 A HN 0.476 nan 8.150 nan 0.000 0.449 49 R N -0.458 119.956 120.500 -0.144 0.000 2.140 49 R HA -0.179 4.161 4.340 -0.000 0.000 0.250 49 R C 0.973 177.111 176.300 -0.270 0.000 1.150 49 R CA 1.598 57.525 56.100 -0.289 0.000 0.966 49 R CB -0.712 29.270 30.300 -0.530 0.000 0.869 49 R HN 0.712 nan 8.270 nan 0.000 0.445 50 H N -0.280 118.792 119.070 0.003 0.000 2.607 50 H HA 0.128 4.684 4.556 -0.000 0.000 0.288 50 H C 1.146 176.473 175.328 -0.002 0.000 1.058 50 H CA 0.653 56.700 56.048 -0.002 0.000 1.178 50 H CB 0.025 29.783 29.762 -0.006 0.000 1.340 50 H HN 0.519 nan 8.280 nan 0.000 0.591 51 G N 1.153 109.989 108.800 0.059 0.000 2.203 51 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.263 51 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.263 51 G C 0.208 175.141 174.900 0.056 0.000 1.012 51 G CA 0.641 45.768 45.100 0.045 0.000 0.749 51 G HN 0.385 nan 8.290 nan 0.000 0.512 52 V N -0.258 119.701 119.914 0.076 0.000 2.850 52 V HA 0.606 4.726 4.120 -0.000 0.000 0.315 52 V C 0.529 176.669 176.094 0.077 0.000 1.064 52 V CA -1.038 61.295 62.300 0.056 0.000 0.979 52 V CB 1.619 33.463 31.823 0.036 0.000 1.039 52 V HN 0.299 nan 8.190 nan 0.000 0.452 53 K N 3.393 123.850 120.400 0.096 0.000 2.205 53 K HA 0.722 5.042 4.320 -0.000 0.000 0.279 53 K C -0.561 176.188 176.600 0.248 0.000 1.027 53 K CA -0.142 56.281 56.287 0.227 0.000 0.932 53 K CB 1.508 34.294 32.500 0.477 0.000 1.032 53 K HN 0.755 nan 8.250 nan 0.000 0.466 54 A N 2.241 125.224 122.820 0.271 0.000 2.449 54 A HA 0.629 4.949 4.320 -0.000 0.000 0.302 54 A C -1.452 176.281 177.584 0.248 0.000 1.048 54 A CA -0.704 51.483 52.037 0.250 0.000 0.708 54 A CB 1.840 20.923 19.000 0.139 0.000 1.274 54 A HN 0.451 nan 8.150 nan 0.000 0.410 55 V N 2.556 122.632 119.914 0.271 0.000 3.007 55 V HA 0.639 4.759 4.120 -0.000 0.000 0.311 55 V C -1.198 175.016 176.094 0.200 0.000 1.120 55 V CA -0.538 61.873 62.300 0.184 0.000 0.980 55 V CB 2.162 34.045 31.823 0.100 0.000 1.033 55 V HN 1.082 nan 8.190 nan 0.000 0.429 56 H N 3.652 122.767 119.070 0.075 0.000 2.622 56 H HA 0.581 5.137 4.556 -0.000 0.000 0.363 56 H C -1.883 173.504 175.328 0.098 0.000 1.151 56 H CA -0.446 55.645 56.048 0.070 0.000 1.184 56 H CB 2.046 31.835 29.762 0.045 0.000 1.643 56 H HN 0.913 nan 8.280 nan 0.000 0.531 57 H N 4.536 123.176 119.070 -0.716 0.000 2.667 57 H HA 0.302 4.858 4.556 -0.000 0.000 0.353 57 H C -2.247 172.670 175.328 -0.685 0.000 1.072 57 H CA -2.010 53.748 56.048 -0.483 0.000 1.214 57 H CB 2.220 31.837 29.762 -0.242 0.000 1.600 57 H HN 0.394 nan 8.280 nan 0.000 0.527 58 P HA 0.070 nan 4.420 nan 0.000 0.242 58 P C -0.350 176.961 177.300 0.019 0.000 1.197 58 P CA 0.326 63.358 63.100 -0.115 0.000 0.765 58 P CB -0.182 31.519 31.700 0.001 0.000 0.936 59 A N 1.157 124.040 122.820 0.104 0.000 2.598 59 A HA -0.074 4.246 4.320 -0.000 0.000 0.239 59 A C 0.503 178.178 177.584 0.152 0.000 1.032 59 A CA 0.403 52.589 52.037 0.249 0.000 0.760 59 A CB -0.491 18.703 19.000 0.325 0.000 0.946 59 A HN 0.051 nan 8.150 nan 0.000 0.512 60 D N 2.603 123.145 120.400 0.237 0.000 2.336 60 D HA 0.257 4.897 4.640 -0.000 0.000 0.249 60 D C 0.768 177.152 176.300 0.140 0.000 1.213 60 D CA -0.134 54.032 54.000 0.276 0.000 0.870 60 D CB 0.421 41.433 40.800 0.354 0.000 1.076 60 D HN 0.445 nan 8.370 nan 0.000 0.483 61 L N 2.894 124.159 121.223 0.069 0.000 2.599 61 L HA -0.035 4.305 4.340 -0.000 0.000 0.230 61 L C 2.102 179.021 176.870 0.082 0.000 1.141 61 L CA 0.197 55.075 54.840 0.064 0.000 0.877 61 L CB -0.311 41.772 42.059 0.039 0.000 1.009 61 L HN 0.355 nan 8.230 nan 0.000 0.447 62 S N -2.257 113.503 115.700 0.099 0.000 2.561 62 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 62 S C 0.699 175.344 174.600 0.074 0.000 0.977 62 S CA 0.032 58.289 58.200 0.095 0.000 0.926 62 S CB -0.177 63.086 63.200 0.106 0.000 0.769 62 S HN 0.310 nan 8.310 nan 0.000 0.533 63 D N 1.210 121.650 120.400 0.066 0.000 2.392 63 D HA 0.321 4.961 4.640 -0.000 0.000 0.228 63 D C 1.096 177.387 176.300 -0.014 0.000 1.074 63 D CA -0.458 53.563 54.000 0.035 0.000 0.838 63 D CB 1.790 42.625 40.800 0.059 0.000 1.067 63 D HN -0.017 nan 8.370 nan 0.000 0.511 64 V N 3.922 123.781 119.914 -0.091 0.000 2.469 64 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 64 V C 2.445 178.461 176.094 -0.131 0.000 1.064 64 V CA 2.048 64.211 62.300 -0.228 0.000 1.066 64 V CB -0.721 30.852 31.823 -0.417 0.000 0.667 64 V HN 0.665 nan 8.190 nan 0.000 0.461 65 A N -0.575 122.207 122.820 -0.062 0.000 1.933 65 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 65 A C 2.225 179.811 177.584 0.003 0.000 1.175 65 A CA 1.801 53.822 52.037 -0.027 0.000 0.628 65 A CB -0.397 18.601 19.000 -0.004 0.000 0.814 65 A HN 0.615 nan 8.150 nan 0.000 0.444 66 Q N -0.441 119.377 119.800 0.030 0.000 2.123 66 Q HA -0.052 4.288 4.340 -0.000 0.000 0.199 66 Q C 2.043 178.076 176.000 0.055 0.000 0.966 66 Q CA 1.317 57.167 55.803 0.079 0.000 0.845 66 Q CB -0.320 28.494 28.738 0.126 0.000 0.907 66 Q HN 0.754 nan 8.270 nan 0.000 0.439 67 I N 0.979 121.578 120.570 0.048 0.000 2.127 67 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 67 I C 1.994 178.199 176.117 0.147 0.000 1.075 67 I CA 1.452 62.815 61.300 0.105 0.000 1.334 67 I CB -0.514 37.534 38.000 0.080 0.000 1.040 67 I HN 0.242 nan 8.210 nan 0.000 0.405 68 E N 1.076 121.298 120.200 0.036 0.000 2.118 68 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 68 E C 2.326 178.944 176.600 0.029 0.000 0.992 68 E CA 1.388 57.804 56.400 0.027 0.000 0.804 68 E CB -0.192 29.486 29.700 -0.035 0.000 0.741 68 E HN 0.554 nan 8.360 nan 0.000 0.458 69 A N 0.992 123.794 122.820 -0.030 0.000 1.929 69 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 69 A C 2.135 179.522 177.584 -0.329 0.000 1.176 69 A CA 0.790 52.759 52.037 -0.114 0.000 0.628 69 A CB -0.409 18.556 19.000 -0.058 0.000 0.816 69 A HN 0.232 nan 8.150 nan 0.000 0.444 70 L N -1.390 119.593 121.223 -0.400 0.000 2.017 70 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 70 L C 2.148 178.813 176.870 -0.343 0.000 1.073 70 L CA 2.056 56.576 54.840 -0.534 0.000 0.745 70 L CB -0.748 41.109 42.059 -0.336 0.000 0.894 70 L HN 0.326 nan 8.230 nan 0.000 0.432 71 F N -0.001 119.851 119.950 -0.164 0.000 2.171 71 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 71 F C 2.521 178.268 175.800 -0.087 0.000 1.090 71 F CA 1.341 59.282 58.000 -0.099 0.000 1.293 71 F CB -1.036 37.917 39.000 -0.078 0.000 1.013 71 F HN 0.216 nan 8.300 nan 0.000 0.486 72 A N -0.015 122.836 122.820 0.051 0.000 1.908 72 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 72 A C 2.139 179.695 177.584 -0.047 0.000 1.181 72 A CA 1.770 53.807 52.037 -0.000 0.000 0.627 72 A CB -1.132 17.858 19.000 -0.018 0.000 0.818 72 A HN 0.399 nan 8.150 nan 0.000 0.445 73 L N -0.372 120.783 121.223 -0.113 0.000 2.017 73 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 73 L C 2.690 179.504 176.870 -0.094 0.000 1.073 73 L CA 2.207 56.979 54.840 -0.113 0.000 0.745 73 L CB -0.595 41.376 42.059 -0.148 0.000 0.894 73 L HN 0.336 nan 8.230 nan 0.000 0.432 74 A N -0.652 122.112 122.820 -0.093 0.000 1.908 74 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 74 A C 2.221 179.829 177.584 0.039 0.000 1.181 74 A CA 1.943 53.975 52.037 -0.008 0.000 0.627 74 A CB -0.838 18.107 19.000 -0.092 0.000 0.818 74 A HN 0.572 nan 8.150 nan 0.000 0.445 75 E N -0.088 120.128 120.200 0.027 0.000 2.058 75 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 75 E C 2.224 178.825 176.600 0.002 0.000 0.997 75 E CA 1.791 58.215 56.400 0.039 0.000 0.801 75 E CB -0.163 29.562 29.700 0.042 0.000 0.746 75 E HN 0.651 nan 8.360 nan 0.000 0.450 76 R N -0.076 120.402 120.500 -0.036 0.000 2.073 76 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 76 R C 2.301 178.525 176.300 -0.128 0.000 1.120 76 R CA 1.243 57.304 56.100 -0.064 0.000 0.967 76 R CB -0.180 30.082 30.300 -0.064 0.000 0.862 76 R HN 0.120 nan 8.270 nan 0.000 0.436 77 E N -0.094 119.972 120.200 -0.223 0.000 2.072 77 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 77 E C 1.084 177.321 176.600 -0.605 0.000 0.982 77 E CA 1.256 57.347 56.400 -0.515 0.000 0.803 77 E CB 0.140 29.371 29.700 -0.780 0.000 0.755 77 E HN 0.281 nan 8.360 nan 0.000 0.453 78 F N -1.459 118.482 119.950 -0.014 0.000 2.798 78 F HA 0.340 4.867 4.527 -0.000 0.000 0.328 78 F C 1.301 177.098 175.800 -0.006 0.000 1.098 78 F CA 0.294 58.287 58.000 -0.012 0.000 1.172 78 F CB 0.932 39.922 39.000 -0.017 0.000 1.072 78 F HN 0.066 nan 8.300 nan 0.000 0.555 79 G N 0.558 109.431 108.800 0.121 0.000 2.153 79 G HA2 0.156 4.116 3.960 -0.000 0.000 0.252 79 G HA3 0.156 4.116 3.960 -0.000 0.000 0.252 79 G C 0.547 175.502 174.900 0.091 0.000 0.994 79 G CA 0.300 45.450 45.100 0.084 0.000 0.698 79 G HN 1.230 nan 8.290 nan 0.000 0.521 80 G N -2.730 106.140 108.800 0.116 0.000 2.402 80 G HA2 0.411 4.371 3.960 -0.000 0.000 0.666 80 G HA3 0.411 4.371 3.960 -0.000 0.000 0.666 80 G C -0.657 174.312 174.900 0.114 0.000 1.402 80 G CA -0.105 45.062 45.100 0.111 0.000 0.920 80 G HN 1.400 nan 8.290 nan 0.000 0.651 81 V N 2.190 122.180 119.914 0.126 0.000 2.432 81 V HA 0.318 4.438 4.120 -0.000 0.000 0.271 81 V C 0.558 176.726 176.094 0.124 0.000 1.046 81 V CA 0.026 62.391 62.300 0.108 0.000 0.945 81 V CB 1.457 33.363 31.823 0.138 0.000 0.992 81 V HN 0.783 nan 8.190 nan 0.000 0.471 82 D N 3.803 124.279 120.400 0.127 0.000 2.262 82 D HA 0.183 4.823 4.640 -0.000 0.000 0.212 82 D C 0.424 176.876 176.300 0.255 0.000 0.964 82 D CA 1.100 55.243 54.000 0.239 0.000 0.875 82 D CB 0.860 41.809 40.800 0.249 0.000 0.996 82 D HN 0.430 nan 8.370 nan 0.000 0.497 83 I N 1.657 122.322 120.570 0.160 0.000 2.410 83 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 83 I C -1.081 175.064 176.117 0.046 0.000 1.009 83 I CA -0.879 60.480 61.300 0.098 0.000 1.111 83 I CB 2.472 40.536 38.000 0.108 0.000 1.262 83 I HN -0.209 nan 8.210 nan 0.000 0.443 84 L N 8.618 129.861 121.223 0.034 0.000 2.298 84 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 84 L C -0.791 176.088 176.870 0.014 0.000 1.013 84 L CA -0.362 54.505 54.840 0.045 0.000 0.824 84 L CB 1.530 43.651 42.059 0.103 0.000 1.221 84 L HN 0.322 nan 8.230 nan 0.000 0.418 85 V N 5.590 125.507 119.914 0.005 0.000 2.304 85 V HA 0.376 4.496 4.120 -0.000 0.000 0.269 85 V C -0.057 176.040 176.094 0.005 0.000 1.036 85 V CA -0.698 61.600 62.300 -0.003 0.000 0.840 85 V CB 0.715 32.534 31.823 -0.006 0.000 1.036 85 V HN 0.706 nan 8.190 nan 0.000 0.466 86 N N 4.320 123.024 118.700 0.007 0.000 2.448 86 N HA 0.076 4.816 4.740 -0.000 0.000 0.250 86 N C 0.699 176.207 175.510 -0.003 0.000 1.136 86 N CA 0.134 53.191 53.050 0.012 0.000 0.953 86 N CB 0.872 39.367 38.487 0.014 0.000 1.251 86 N HN 0.773 nan 8.380 nan 0.000 0.502 87 N N 1.362 120.061 118.700 -0.001 0.000 2.445 87 N HA 0.056 4.796 4.740 -0.000 0.000 0.204 87 N C 0.115 175.628 175.510 0.004 0.000 1.098 87 N CA -0.237 52.814 53.050 0.001 0.000 0.859 87 N CB 0.320 38.810 38.487 0.005 0.000 1.249 87 N HN 0.400 nan 8.380 nan 0.000 0.462 88 A N -0.004 122.811 122.820 -0.007 0.000 2.565 88 A HA 0.501 4.821 4.320 -0.000 0.000 0.237 88 A C 0.572 178.163 177.584 0.012 0.000 1.053 88 A CA 0.787 52.815 52.037 -0.015 0.000 0.755 88 A CB -0.528 18.438 19.000 -0.056 0.000 0.980 88 A HN 0.460 nan 8.150 nan 0.000 0.506 89 G N 0.479 109.305 108.800 0.042 0.000 2.673 89 G HA2 0.614 4.574 3.960 -0.000 0.000 0.292 89 G HA3 0.614 4.574 3.960 -0.000 0.000 0.292 89 G C -0.837 174.148 174.900 0.142 0.000 1.450 89 G CA -0.090 45.064 45.100 0.090 0.000 0.837 89 G HN 1.542 nan 8.290 nan 0.000 0.505 90 I N -2.567 118.119 120.570 0.194 0.000 3.174 90 I HA 0.930 5.100 4.170 -0.000 0.000 0.313 90 I C -1.247 175.042 176.117 0.287 0.000 1.155 90 I CA -1.343 60.082 61.300 0.209 0.000 0.977 90 I CB 2.566 40.672 38.000 0.176 0.000 1.248 90 I HN 0.528 nan 8.210 nan 0.000 0.453 91 Q N 1.634 121.557 119.800 0.205 0.000 2.359 91 Q HA 0.556 4.896 4.340 -0.000 0.000 0.274 91 Q C -1.910 174.197 176.000 0.178 0.000 1.074 91 Q CA -0.467 55.421 55.803 0.141 0.000 0.810 91 Q CB 1.811 30.522 28.738 -0.045 0.000 1.342 91 Q HN 0.822 nan 8.270 nan 0.000 0.427 92 H N 1.183 120.312 119.070 0.098 0.000 2.966 92 H HA 0.660 5.216 4.556 -0.000 0.000 0.347 92 H C -1.721 173.608 175.328 0.000 0.000 1.048 92 H CA -0.516 55.530 56.048 -0.004 0.000 1.295 92 H CB 1.280 30.977 29.762 -0.107 0.000 1.744 92 H HN 0.406 nan 8.280 nan 0.000 0.513 93 V N 4.204 123.877 119.914 -0.401 0.000 2.347 93 V HA 0.862 4.982 4.120 -0.000 0.000 0.280 93 V C -0.253 175.734 176.094 -0.179 0.000 1.021 93 V CA 0.151 62.373 62.300 -0.130 0.000 0.847 93 V CB 0.648 32.422 31.823 -0.082 0.000 0.990 93 V HN 0.963 nan 8.190 nan 0.000 0.444 94 A N 6.387 129.244 122.820 0.061 0.000 2.594 94 A HA 0.855 5.175 4.320 -0.000 0.000 0.296 94 A C -3.269 174.486 177.584 0.285 0.000 1.061 94 A CA -1.350 50.742 52.037 0.090 0.000 0.689 94 A CB 1.779 20.769 19.000 -0.017 0.000 1.280 94 A HN 0.566 nan 8.150 nan 0.000 0.406 95 P HA 0.207 nan 4.420 nan 0.000 0.267 95 P C 1.218 178.675 177.300 0.262 0.000 1.200 95 P CA -0.189 63.026 63.100 0.192 0.000 0.772 95 P CB 0.581 32.352 31.700 0.119 0.000 0.855 96 V N 2.437 122.471 119.914 0.200 0.000 2.324 96 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 96 V C 2.032 178.209 176.094 0.138 0.000 1.060 96 V CA 2.293 64.687 62.300 0.155 0.000 1.042 96 V CB -1.249 30.599 31.823 0.042 0.000 0.650 96 V HN 0.710 nan 8.190 nan 0.000 0.450 97 E N 0.310 120.570 120.200 0.100 0.000 2.502 97 E HA -0.170 4.179 4.350 -0.000 0.000 0.194 97 E C 1.557 178.214 176.600 0.095 0.000 1.062 97 E CA 0.764 57.206 56.400 0.070 0.000 0.867 97 E CB -0.022 29.702 29.700 0.040 0.000 0.888 97 E HN 0.714 nan 8.360 nan 0.000 0.510 98 Q N -0.228 119.657 119.800 0.142 0.000 2.217 98 Q HA 0.227 4.567 4.340 -0.000 0.000 0.217 98 Q C -0.658 175.444 176.000 0.169 0.000 0.844 98 Q CA -0.444 55.434 55.803 0.124 0.000 0.957 98 Q CB 0.445 29.241 28.738 0.097 0.000 1.127 98 Q HN 0.147 nan 8.270 nan 0.000 0.503 99 F N 2.942 122.943 119.950 0.084 0.000 2.472 99 F HA 0.235 4.761 4.527 -0.000 0.000 0.364 99 F C -2.049 173.795 175.800 0.072 0.000 1.090 99 F CA -2.458 55.615 58.000 0.122 0.000 1.188 99 F CB 0.815 39.912 39.000 0.161 0.000 1.105 99 F HN -0.080 nan 8.300 nan 0.000 0.536 100 P HA -0.009 nan 4.420 nan 0.000 0.268 100 P C 0.365 177.776 177.300 0.185 0.000 1.204 100 P CA -0.161 62.945 63.100 0.010 0.000 0.768 100 P CB 0.717 32.307 31.700 -0.184 0.000 0.842 101 L N 2.581 123.898 121.223 0.157 0.000 2.083 101 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 101 L C 2.145 179.147 176.870 0.220 0.000 1.083 101 L CA 1.839 56.796 54.840 0.195 0.000 0.752 101 L CB -1.269 40.852 42.059 0.104 0.000 0.899 101 L HN 0.397 nan 8.230 nan 0.000 0.433 102 E N -0.938 119.340 120.200 0.130 0.000 2.150 102 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 102 E C 2.467 179.141 176.600 0.123 0.000 0.985 102 E CA 1.243 57.708 56.400 0.109 0.000 0.814 102 E CB -0.164 29.569 29.700 0.054 0.000 0.752 102 E HN 0.344 nan 8.360 nan 0.000 0.466 103 S N -0.246 115.515 115.700 0.102 0.000 2.387 103 S HA -0.113 4.357 4.470 -0.000 0.000 0.226 103 S C 1.771 176.604 174.600 0.389 0.000 1.026 103 S CA 1.031 59.295 58.200 0.107 0.000 0.972 103 S CB -0.659 62.355 63.200 -0.311 0.000 0.814 103 S HN 0.611 nan 8.310 nan 0.000 0.477 104 W N 2.342 123.855 121.300 0.355 0.000 2.333 104 W HA -0.174 4.486 4.660 -0.000 0.000 0.316 104 W C 1.287 177.872 176.519 0.110 0.000 1.215 104 W CA 2.035 59.492 57.345 0.186 0.000 1.278 104 W CB -0.805 28.691 29.460 0.059 0.000 1.154 104 W HN 0.343 nan 8.180 nan 0.000 0.486 105 D N 0.408 120.961 120.400 0.256 0.000 2.117 105 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 105 D C 2.109 178.428 176.300 0.031 0.000 0.987 105 D CA 1.389 55.469 54.000 0.133 0.000 0.829 105 D CB -0.410 40.504 40.800 0.190 0.000 0.961 105 D HN 0.075 nan 8.370 nan 0.000 0.460 106 K N 0.567 121.006 120.400 0.065 0.000 2.057 106 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 106 K C 2.368 178.985 176.600 0.029 0.000 1.049 106 K CA 0.390 56.714 56.287 0.060 0.000 0.931 106 K CB -0.456 32.094 32.500 0.084 0.000 0.714 106 K HN 0.267 nan 8.250 nan 0.000 0.440 107 I N 1.029 121.602 120.570 0.006 0.000 2.226 107 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 107 I C 2.118 178.137 176.117 -0.162 0.000 1.100 107 I CA 0.710 61.991 61.300 -0.032 0.000 1.374 107 I CB -0.216 37.801 38.000 0.028 0.000 1.057 107 I HN 0.030 nan 8.210 nan 0.000 0.413 108 I N 1.130 121.508 120.570 -0.319 0.000 2.226 108 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 108 I C 2.863 178.908 176.117 -0.120 0.000 1.100 108 I CA 1.714 62.825 61.300 -0.314 0.000 1.374 108 I CB -1.605 36.136 38.000 -0.431 0.000 1.057 108 I HN 0.178 nan 8.210 nan 0.000 0.413 109 A N 0.574 123.363 122.820 -0.051 0.000 1.877 109 A HA -0.181 4.138 4.320 -0.000 0.000 0.216 109 A C 2.447 180.059 177.584 0.047 0.000 1.186 109 A CA 1.461 53.517 52.037 0.031 0.000 0.620 109 A CB -0.790 18.244 19.000 0.057 0.000 0.822 109 A HN 0.389 nan 8.150 nan 0.000 0.443 110 L N -0.741 120.500 121.223 0.029 0.000 2.084 110 L HA -0.074 4.266 4.340 -0.000 0.000 0.202 110 L C 2.050 178.924 176.870 0.006 0.000 1.074 110 L CA 1.424 56.285 54.840 0.036 0.000 0.757 110 L CB -0.498 41.590 42.059 0.049 0.000 0.918 110 L HN 0.506 nan 8.230 nan 0.000 0.444 111 N N -0.722 117.959 118.700 -0.032 0.000 2.409 111 N HA -0.130 4.610 4.740 -0.000 0.000 0.179 111 N C 1.349 176.802 175.510 -0.096 0.000 1.032 111 N CA 0.704 53.707 53.050 -0.079 0.000 0.898 111 N CB 0.604 39.008 38.487 -0.138 0.000 0.971 111 N HN 0.206 nan 8.380 nan 0.000 0.441 112 L N -0.493 120.683 121.223 -0.079 0.000 2.738 112 L HA 0.260 4.600 4.340 -0.000 0.000 0.175 112 L C 1.913 178.775 176.870 -0.012 0.000 1.125 112 L CA 1.050 55.849 54.840 -0.068 0.000 0.857 112 L CB -0.546 41.449 42.059 -0.107 0.000 1.300 112 L HN -0.231 nan 8.230 nan 0.000 0.499 113 S N 0.765 116.473 115.700 0.013 0.000 2.383 113 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 113 S C 2.023 176.706 174.600 0.140 0.000 1.030 113 S CA 1.243 59.488 58.200 0.075 0.000 1.002 113 S CB -0.678 62.604 63.200 0.136 0.000 0.829 113 S HN 0.616 nan 8.310 nan 0.000 0.467 114 A N 1.104 124.012 122.820 0.147 0.000 2.024 114 A HA -0.054 4.265 4.320 -0.000 0.000 0.220 114 A C 2.279 179.917 177.584 0.091 0.000 1.164 114 A CA 1.409 53.542 52.037 0.161 0.000 0.643 114 A CB -0.774 18.289 19.000 0.106 0.000 0.806 114 A HN 0.369 nan 8.150 nan 0.000 0.451 115 V N -1.095 118.848 119.914 0.048 0.000 2.358 115 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 115 V C 2.263 178.360 176.094 0.004 0.000 1.047 115 V CA 1.977 64.289 62.300 0.021 0.000 1.035 115 V CB -1.046 30.778 31.823 0.001 0.000 0.658 115 V HN 0.682 nan 8.190 nan 0.000 0.452 116 F N 0.980 120.834 119.950 -0.159 0.000 2.134 116 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 116 F C 2.531 178.175 175.800 -0.259 0.000 1.097 116 F CA 1.946 59.803 58.000 -0.238 0.000 1.264 116 F CB -0.633 38.166 39.000 -0.336 0.000 1.001 116 F HN 0.243 nan 8.300 nan 0.000 0.479 117 H N -0.064 118.785 119.070 -0.368 0.000 2.326 117 H HA -0.006 4.550 4.556 -0.000 0.000 0.301 117 H C 2.572 177.615 175.328 -0.474 0.000 1.081 117 H CA 1.291 57.031 56.048 -0.513 0.000 1.334 117 H CB -1.205 28.417 29.762 -0.233 0.000 1.385 117 H HN 0.444 nan 8.280 nan 0.000 0.504 118 G N 0.263 108.962 108.800 -0.168 0.000 2.446 118 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 118 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 118 G C 1.829 176.525 174.900 -0.339 0.000 1.168 118 G CA 1.647 46.614 45.100 -0.221 0.000 0.771 118 G HN 0.361 nan 8.290 nan 0.000 0.551 119 T N 1.242 115.661 114.554 -0.226 0.000 2.652 119 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 119 T C 2.408 176.941 174.700 -0.279 0.000 1.039 119 T CA 1.667 63.649 62.100 -0.196 0.000 1.153 119 T CB -0.242 68.557 68.868 -0.115 0.000 0.863 119 T HN 0.611 nan 8.240 nan 0.000 0.428 120 R N 1.190 121.443 120.500 -0.411 0.000 2.152 120 R HA 0.045 4.384 4.340 -0.000 0.000 0.232 120 R C 2.182 178.272 176.300 -0.350 0.000 1.117 120 R CA 1.250 57.122 56.100 -0.380 0.000 0.981 120 R CB -0.681 29.289 30.300 -0.551 0.000 0.870 120 R HN 0.346 nan 8.270 nan 0.000 0.451 121 L N 0.293 121.217 121.223 -0.499 0.000 2.209 121 L HA 0.125 4.465 4.340 -0.000 0.000 0.207 121 L C 2.595 179.210 176.870 -0.425 0.000 1.094 121 L CA 0.864 55.367 54.840 -0.561 0.000 0.790 121 L CB -0.156 41.301 42.059 -1.002 0.000 0.932 121 L HN 0.358 nan 8.230 nan 0.000 0.447 122 A N -0.627 121.970 122.820 -0.372 0.000 1.997 122 A HA -0.052 4.268 4.320 -0.000 0.000 0.212 122 A C 2.040 179.592 177.584 -0.053 0.000 1.178 122 A CA 0.391 52.380 52.037 -0.080 0.000 0.698 122 A CB -0.292 18.751 19.000 0.071 0.000 0.842 122 A HN 0.231 nan 8.150 nan 0.000 0.458 123 L N 0.774 121.938 121.223 -0.098 0.000 2.012 123 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 123 L C -0.856 175.985 176.870 -0.049 0.000 1.073 123 L CA 2.335 57.133 54.840 -0.071 0.000 0.748 123 L CB -1.238 40.771 42.059 -0.083 0.000 0.891 123 L HN 0.154 nan 8.230 nan 0.000 0.431 124 P HA -0.105 nan 4.420 nan 0.000 0.215 124 P C 1.595 178.889 177.300 -0.011 0.000 1.153 124 P CA 1.780 64.860 63.100 -0.034 0.000 0.853 124 P CB -0.366 31.309 31.700 -0.041 0.000 0.788 125 G N -1.043 107.758 108.800 0.001 0.000 2.408 125 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 125 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 125 G C 1.440 176.365 174.900 0.042 0.000 1.150 125 G CA 0.698 45.815 45.100 0.028 0.000 0.776 125 G HN 0.202 nan 8.290 nan 0.000 0.542 126 M N -0.113 119.508 119.600 0.035 0.000 2.099 126 M HA 0.036 4.516 4.480 -0.000 0.000 0.262 126 M C 2.741 179.058 176.300 0.028 0.000 1.067 126 M CA 1.102 56.428 55.300 0.044 0.000 1.124 126 M CB -0.251 32.351 32.600 0.004 0.000 1.353 126 M HN 0.072 nan 8.290 nan 0.000 0.410 127 R N 0.333 120.832 120.500 -0.000 0.000 2.091 127 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 127 R C 2.344 178.652 176.300 0.014 0.000 1.136 127 R CA 1.662 57.760 56.100 -0.004 0.000 0.959 127 R CB -0.635 29.655 30.300 -0.016 0.000 0.856 127 R HN 0.406 nan 8.270 nan 0.000 0.437 128 A N 0.991 123.822 122.820 0.018 0.000 1.930 128 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 128 A C 1.965 179.571 177.584 0.036 0.000 1.175 128 A CA 1.149 53.200 52.037 0.022 0.000 0.627 128 A CB -0.222 18.789 19.000 0.019 0.000 0.815 128 A HN 0.215 nan 8.150 nan 0.000 0.443 129 R N -1.065 119.468 120.500 0.056 0.000 2.299 129 R HA 0.084 4.424 4.340 -0.000 0.000 0.197 129 R C -0.194 176.169 176.300 0.104 0.000 0.971 129 R CA 0.481 56.627 56.100 0.076 0.000 1.030 129 R CB -0.210 30.149 30.300 0.097 0.000 0.932 129 R HN 0.692 nan 8.270 nan 0.000 0.477 130 N N -1.606 117.149 118.700 0.092 0.000 2.747 130 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 130 N C -1.392 174.234 175.510 0.194 0.000 1.107 130 N CA 1.067 54.176 53.050 0.098 0.000 0.707 130 N CB -0.756 37.778 38.487 0.079 0.000 1.054 130 N HN 0.400 nan 8.380 nan 0.000 0.555 131 W N -0.550 120.736 121.300 -0.023 0.000 3.707 131 W HA 0.610 5.270 4.660 -0.000 0.000 0.294 131 W C -0.708 175.793 176.519 -0.030 0.000 1.248 131 W CA -0.048 57.280 57.345 -0.030 0.000 1.217 131 W CB 1.191 30.633 29.460 -0.031 0.000 1.306 131 W HN 0.154 nan 8.180 nan 0.000 0.532 132 G N 3.772 112.216 108.800 -0.593 0.000 2.579 132 G HA2 0.679 4.638 3.960 -0.000 0.000 0.292 132 G HA3 0.679 4.638 3.960 -0.000 0.000 0.292 132 G C -2.149 172.268 174.900 -0.804 0.000 1.484 132 G CA -1.144 43.671 45.100 -0.476 0.000 0.813 132 G HN 0.252 nan 8.290 nan 0.000 0.515 133 R N 0.269 120.480 120.500 -0.483 0.000 2.538 133 R HA 0.485 4.825 4.340 -0.000 0.000 0.292 133 R C -1.160 175.037 176.300 -0.172 0.000 1.008 133 R CA -0.687 55.196 56.100 -0.361 0.000 0.896 133 R CB 1.920 32.033 30.300 -0.311 0.000 1.187 133 R HN 0.505 nan 8.270 nan 0.000 0.440 134 I N 4.489 124.964 120.570 -0.158 0.000 2.382 134 I HA 0.443 4.613 4.170 -0.000 0.000 0.286 134 I C -0.206 175.849 176.117 -0.104 0.000 1.002 134 I CA -0.627 60.615 61.300 -0.096 0.000 1.135 134 I CB 1.463 39.413 38.000 -0.083 0.000 1.288 134 I HN 0.384 nan 8.210 nan 0.000 0.448 135 I N 6.131 126.656 120.570 -0.075 0.000 2.410 135 I HA 0.302 4.471 4.170 -0.000 0.000 0.286 135 I C -0.398 175.686 176.117 -0.054 0.000 1.009 135 I CA -0.189 61.063 61.300 -0.079 0.000 1.111 135 I CB 1.300 39.259 38.000 -0.069 0.000 1.262 135 I HN 0.517 nan 8.210 nan 0.000 0.443 136 N N 6.727 125.388 118.700 -0.065 0.000 2.426 136 N HA 0.419 5.159 4.740 -0.000 0.000 0.275 136 N C -0.827 174.653 175.510 -0.051 0.000 1.019 136 N CA -0.737 52.281 53.050 -0.053 0.000 0.941 136 N CB 1.458 39.907 38.487 -0.064 0.000 1.123 136 N HN 0.352 nan 8.380 nan 0.000 0.486 137 I N 2.830 123.378 120.570 -0.036 0.000 2.281 137 I HA 0.182 4.352 4.170 -0.000 0.000 0.293 137 I C 0.994 177.082 176.117 -0.048 0.000 1.085 137 I CA 0.026 61.310 61.300 -0.027 0.000 1.257 137 I CB -0.377 37.622 38.000 -0.003 0.000 1.430 137 I HN 0.611 nan 8.210 nan 0.000 0.489 138 A N 5.139 127.917 122.820 -0.069 0.000 3.909 138 A HA 0.725 5.045 4.320 -0.000 0.000 0.180 138 A C 0.562 178.085 177.584 -0.102 0.000 1.812 138 A CA 0.133 52.105 52.037 -0.109 0.000 1.557 138 A CB 0.424 19.349 19.000 -0.125 0.000 1.216 138 A HN 0.603 nan 8.150 nan 0.000 0.386 139 S N -3.911 111.708 115.700 -0.134 0.000 2.686 139 S HA 0.263 4.732 4.470 -0.000 0.000 0.273 139 S C 0.551 174.972 174.600 -0.299 0.000 1.060 139 S CA 0.120 58.223 58.200 -0.162 0.000 0.845 139 S CB 0.398 63.590 63.200 -0.014 0.000 1.086 139 S HN 1.726 nan 8.310 nan 0.000 0.461 140 V N 1.103 120.687 119.914 -0.551 0.000 2.568 140 V HA -0.080 4.040 4.120 -0.000 0.000 0.253 140 V C 1.851 177.581 176.094 -0.606 0.000 1.072 140 V CA 2.012 63.846 62.300 -0.776 0.000 1.084 140 V CB -1.274 29.561 31.823 -1.648 0.000 0.676 140 V HN 0.892 nan 8.190 nan 0.000 0.469 141 H N 1.114 120.001 119.070 -0.306 0.000 2.563 141 H HA 0.193 4.749 4.556 -0.000 0.000 0.272 141 H C 2.181 177.492 175.328 -0.029 0.000 1.005 141 H CA 0.920 56.938 56.048 -0.050 0.000 1.171 141 H CB -0.104 29.761 29.762 0.172 0.000 1.351 141 H HN 0.613 nan 8.280 nan 0.000 0.602 142 G N -0.428 108.280 108.800 -0.153 0.000 2.880 142 G HA2 0.078 4.038 3.960 -0.000 0.000 0.209 142 G HA3 0.078 4.038 3.960 -0.000 0.000 0.209 142 G C 1.418 175.788 174.900 -0.884 0.000 1.157 142 G CA -0.052 44.806 45.100 -0.403 0.000 0.779 142 G HN 0.296 nan 8.290 nan 0.000 0.539 143 L N -0.493 120.411 121.223 -0.532 0.000 2.766 143 L HA 0.313 4.653 4.340 -0.000 0.000 0.241 143 L C 0.348 177.189 176.870 -0.047 0.000 1.080 143 L CA 0.038 54.664 54.840 -0.356 0.000 0.909 143 L CB 1.176 43.112 42.059 -0.205 0.000 1.277 143 L HN 0.120 nan 8.230 nan 0.000 0.510 144 V N -4.015 115.960 119.914 0.101 0.000 3.181 144 V HA 0.922 5.042 4.120 -0.000 0.000 0.308 144 V C -0.245 176.081 176.094 0.387 0.000 1.214 144 V CA -0.509 61.941 62.300 0.250 0.000 1.053 144 V CB 1.194 33.131 31.823 0.191 0.000 1.069 144 V HN -0.033 nan 8.190 nan 0.000 0.441 145 G N 0.116 109.110 108.800 0.324 0.000 2.491 145 G HA2 0.728 4.688 3.960 -0.000 0.000 0.327 145 G HA3 0.728 4.688 3.960 -0.000 0.000 0.327 145 G C -0.729 174.393 174.900 0.370 0.000 1.189 145 G CA -0.568 44.718 45.100 0.309 0.000 0.956 145 G HN 1.071 nan 8.290 nan 0.000 0.491 146 S N -1.334 114.533 115.700 0.279 0.000 2.588 146 S HA 0.650 5.120 4.470 -0.000 0.000 0.275 146 S C 0.122 174.806 174.600 0.140 0.000 1.130 146 S CA -0.607 57.743 58.200 0.249 0.000 0.855 146 S CB 1.707 65.110 63.200 0.337 0.000 1.116 146 S HN 1.074 nan 8.310 nan 0.000 0.472 147 T N -0.653 113.980 114.554 0.131 0.000 2.926 147 T HA 0.479 4.829 4.350 -0.000 0.000 0.307 147 T C 1.346 176.115 174.700 0.116 0.000 1.059 147 T CA 0.427 62.593 62.100 0.110 0.000 1.122 147 T CB 0.332 69.257 68.868 0.095 0.000 0.972 147 T HN 1.643 nan 8.240 nan 0.000 0.545 148 G N 2.075 110.957 108.800 0.136 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 0.371 175.423 174.900 0.252 0.000 0.977 148 G CA 0.389 45.597 45.100 0.181 0.000 0.641 148 G HN 0.813 nan 8.290 nan 0.000 0.533 149 K N 0.342 120.848 120.400 0.177 0.000 2.832 149 K HA 0.636 4.956 4.320 -0.000 0.000 0.211 149 K C 2.094 178.782 176.600 0.147 0.000 1.112 149 K CA 0.295 56.682 56.287 0.167 0.000 1.108 149 K CB 0.480 32.956 32.500 -0.041 0.000 0.899 149 K HN 0.359 nan 8.250 nan 0.000 0.464 150 A N 1.403 124.281 122.820 0.096 0.000 1.869 150 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 150 A C 2.317 179.894 177.584 -0.012 0.000 1.203 150 A CA 2.452 54.487 52.037 -0.003 0.000 0.638 150 A CB -0.585 18.352 19.000 -0.106 0.000 0.831 150 A HN 0.433 nan 8.150 nan 0.000 0.450 151 A N -2.309 120.360 122.820 -0.251 0.000 1.930 151 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 151 A C 2.178 179.640 177.584 -0.203 0.000 1.175 151 A CA 1.639 53.420 52.037 -0.425 0.000 0.627 151 A CB -0.731 18.011 19.000 -0.429 0.000 0.815 151 A HN 0.745 nan 8.150 nan 0.000 0.443 152 Y N 0.373 120.620 120.300 -0.088 0.000 2.163 152 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 152 Y C 2.343 178.225 175.900 -0.030 0.000 1.136 152 Y CA 1.899 59.976 58.100 -0.038 0.000 1.147 152 Y CB -0.145 38.330 38.460 0.024 0.000 0.987 152 Y HN 0.066 nan 8.280 nan 0.000 0.509 153 V N 0.426 120.443 119.914 0.172 0.000 2.343 153 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 153 V C 2.648 178.776 176.094 0.057 0.000 1.051 153 V CA 1.721 64.113 62.300 0.154 0.000 1.036 153 V CB -1.567 30.337 31.823 0.134 0.000 0.654 153 V HN 0.563 nan 8.190 nan 0.000 0.451 154 A N 0.188 122.986 122.820 -0.036 0.000 1.865 154 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 154 A C 2.458 179.989 177.584 -0.088 0.000 1.191 154 A CA 2.397 54.397 52.037 -0.061 0.000 0.623 154 A CB -0.955 18.028 19.000 -0.028 0.000 0.826 154 A HN 0.580 nan 8.150 nan 0.000 0.444 155 A N -0.566 122.136 122.820 -0.197 0.000 1.883 155 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 155 A C 2.123 179.606 177.584 -0.168 0.000 1.186 155 A CA 1.915 53.824 52.037 -0.214 0.000 0.624 155 A CB -0.382 18.450 19.000 -0.280 0.000 0.822 155 A HN 0.374 nan 8.150 nan 0.000 0.444 156 K N -0.544 119.734 120.400 -0.204 0.000 2.057 156 K HA -0.100 4.219 4.320 -0.000 0.000 0.206 156 K C 1.863 178.415 176.600 -0.081 0.000 1.050 156 K CA 1.390 57.562 56.287 -0.191 0.000 0.935 156 K CB -0.711 31.627 32.500 -0.271 0.000 0.715 156 K HN 0.724 nan 8.250 nan 0.000 0.439 157 H N -0.222 118.787 119.070 -0.101 0.000 2.352 157 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 157 H C 2.097 177.383 175.328 -0.069 0.000 1.097 157 H CA 1.455 57.465 56.048 -0.063 0.000 1.311 157 H CB -0.015 29.728 29.762 -0.032 0.000 1.377 157 H HN 0.341 nan 8.280 nan 0.000 0.504 158 G N 0.426 109.252 108.800 0.042 0.000 2.440 158 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 158 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 158 G C 1.931 176.804 174.900 -0.045 0.000 1.154 158 G CA 1.049 46.139 45.100 -0.016 0.000 0.767 158 G HN 0.231 nan 8.290 nan 0.000 0.552 159 V N 0.467 120.340 119.914 -0.068 0.000 2.295 159 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 159 V C 3.030 179.079 176.094 -0.075 0.000 1.049 159 V CA 1.521 63.776 62.300 -0.075 0.000 1.024 159 V CB -0.458 31.307 31.823 -0.097 0.000 0.648 159 V HN 0.250 nan 8.190 nan 0.000 0.447 160 V N 0.909 120.769 119.914 -0.090 0.000 2.332 160 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 160 V C 2.603 178.657 176.094 -0.066 0.000 1.055 160 V CA 2.299 64.543 62.300 -0.094 0.000 1.038 160 V CB -1.378 30.361 31.823 -0.140 0.000 0.651 160 V HN 0.623 nan 8.190 nan 0.000 0.450 161 G N -0.339 108.432 108.800 -0.048 0.000 2.402 161 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 161 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 161 G C 1.567 176.443 174.900 -0.041 0.000 1.162 161 G CA 1.023 46.102 45.100 -0.034 0.000 0.777 161 G HN 0.434 nan 8.290 nan 0.000 0.539 162 L N 1.239 122.435 121.223 -0.045 0.000 2.042 162 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 162 L C 2.860 179.705 176.870 -0.042 0.000 1.076 162 L CA 2.695 57.511 54.840 -0.041 0.000 0.749 162 L CB -1.140 40.900 42.059 -0.033 0.000 0.893 162 L HN 0.201 nan 8.230 nan 0.000 0.432 163 T N -0.207 114.315 114.554 -0.053 0.000 2.665 163 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 163 T C 1.853 176.514 174.700 -0.065 0.000 1.035 163 T CA 2.047 64.107 62.100 -0.067 0.000 1.151 163 T CB -0.213 68.606 68.868 -0.081 0.000 0.862 163 T HN 0.402 nan 8.240 nan 0.000 0.438 164 K N 0.447 120.814 120.400 -0.055 0.000 2.026 164 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 164 K C 2.368 178.942 176.600 -0.043 0.000 1.048 164 K CA 1.103 57.362 56.287 -0.047 0.000 0.929 164 K CB -0.585 31.893 32.500 -0.036 0.000 0.713 164 K HN 0.133 nan 8.250 nan 0.000 0.439 165 V N 1.193 121.084 119.914 -0.039 0.000 2.287 165 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 165 V C 2.284 178.357 176.094 -0.036 0.000 1.053 165 V CA 1.691 63.971 62.300 -0.034 0.000 1.027 165 V CB -0.410 31.394 31.823 -0.032 0.000 0.646 165 V HN 0.114 nan 8.190 nan 0.000 0.447 166 V N 0.748 120.638 119.914 -0.040 0.000 2.358 166 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 166 V C 2.634 178.691 176.094 -0.061 0.000 1.047 166 V CA 1.997 64.270 62.300 -0.045 0.000 1.035 166 V CB -1.360 30.435 31.823 -0.046 0.000 0.658 166 V HN 0.610 nan 8.190 nan 0.000 0.452 167 G N -0.156 108.603 108.800 -0.069 0.000 2.422 167 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 167 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 167 G C 1.587 176.448 174.900 -0.064 0.000 1.146 167 G CA 0.871 45.923 45.100 -0.080 0.000 0.769 167 G HN 0.463 nan 8.290 nan 0.000 0.547 168 L N -0.143 121.050 121.223 -0.050 0.000 2.027 168 L HA 0.000 4.340 4.340 -0.000 0.000 0.206 168 L C 2.844 179.691 176.870 -0.039 0.000 1.074 168 L CA 1.120 55.936 54.840 -0.040 0.000 0.745 168 L CB -0.400 41.640 42.059 -0.031 0.000 0.898 168 L HN 0.242 nan 8.230 nan 0.000 0.433 169 E N -0.448 119.728 120.200 -0.039 0.000 2.153 169 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 169 E C 1.698 178.273 176.600 -0.042 0.000 0.988 169 E CA 1.711 58.090 56.400 -0.035 0.000 0.811 169 E CB 0.004 29.686 29.700 -0.030 0.000 0.746 169 E HN 0.554 nan 8.360 nan 0.000 0.466 170 T N -2.694 111.826 114.554 -0.055 0.000 3.105 170 T HA 0.403 4.753 4.350 -0.000 0.000 0.253 170 T C 1.659 176.316 174.700 -0.070 0.000 1.047 170 T CA 0.275 62.335 62.100 -0.068 0.000 0.944 170 T CB 0.649 69.463 68.868 -0.090 0.000 1.016 170 T HN 0.085 nan 8.240 nan 0.000 0.544 171 A N 2.586 125.371 122.820 -0.058 0.000 1.933 171 A HA -0.046 4.273 4.320 -0.000 0.000 0.218 171 A C 2.508 180.063 177.584 -0.048 0.000 1.175 171 A CA 1.892 53.896 52.037 -0.055 0.000 0.628 171 A CB -1.312 17.663 19.000 -0.042 0.000 0.814 171 A HN 0.689 nan 8.150 nan 0.000 0.444 172 T N -1.706 112.824 114.554 -0.040 0.000 3.194 172 T HA 0.244 4.594 4.350 -0.000 0.000 0.251 172 T C 0.731 175.410 174.700 -0.035 0.000 1.132 172 T CA 0.573 62.654 62.100 -0.032 0.000 1.028 172 T CB -0.661 68.193 68.868 -0.023 0.000 0.976 172 T HN 0.609 nan 8.240 nan 0.000 0.535 173 S N 0.588 116.258 115.700 -0.050 0.000 2.739 173 S HA 0.469 4.939 4.470 -0.000 0.000 0.306 173 S C 0.426 174.978 174.600 -0.080 0.000 1.115 173 S CA -1.019 57.148 58.200 -0.054 0.000 0.985 173 S CB 1.090 64.254 63.200 -0.060 0.000 1.133 173 S HN 0.070 nan 8.310 nan 0.000 0.541 174 N N 0.234 118.885 118.700 -0.081 0.000 2.434 174 N HA 0.151 4.891 4.740 -0.000 0.000 0.196 174 N C -0.478 174.844 175.510 -0.312 0.000 1.183 174 N CA 0.156 53.120 53.050 -0.144 0.000 0.849 174 N CB -0.183 38.279 38.487 -0.043 0.000 0.992 174 N HN 0.394 nan 8.380 nan 0.000 0.460 175 V N 1.040 120.805 119.914 -0.248 0.000 2.407 175 V HA 0.307 4.427 4.120 -0.000 0.000 0.278 175 V C 0.668 176.603 176.094 -0.266 0.000 1.037 175 V CA -0.732 61.386 62.300 -0.303 0.000 0.900 175 V CB 1.337 33.045 31.823 -0.193 0.000 0.983 175 V HN 0.191 nan 8.190 nan 0.000 0.459 176 T N 1.296 115.657 114.554 -0.321 0.000 2.918 176 T HA 0.611 4.961 4.350 -0.000 0.000 0.286 176 T C -0.595 173.974 174.700 -0.219 0.000 1.026 176 T CA -0.729 61.222 62.100 -0.249 0.000 1.031 176 T CB 1.654 70.363 68.868 -0.265 0.000 1.046 176 T HN 0.776 nan 8.240 nan 0.000 0.479 177 C N 3.727 122.920 119.300 -0.179 0.000 2.431 177 C HA 0.789 5.248 4.460 -0.000 0.000 0.321 177 C C -1.182 173.706 174.990 -0.171 0.000 1.202 177 C CA -0.438 58.485 59.018 -0.158 0.000 1.398 177 C CB -0.182 27.487 27.740 -0.119 0.000 2.047 177 C HN 0.992 nan 8.230 nan 0.000 0.465 178 N N 2.651 121.238 118.700 -0.188 0.000 2.525 178 N HA 0.760 5.500 4.740 -0.000 0.000 0.270 178 N C -1.148 174.253 175.510 -0.182 0.000 1.321 178 N CA -0.349 52.563 53.050 -0.230 0.000 0.797 178 N CB 2.237 40.508 38.487 -0.360 0.000 1.529 178 N HN 0.889 nan 8.380 nan 0.000 0.491 179 A N 0.740 123.456 122.820 -0.173 0.000 2.340 179 A HA 0.781 5.101 4.320 -0.000 0.000 0.331 179 A C -0.528 177.000 177.584 -0.093 0.000 1.140 179 A CA -0.559 51.407 52.037 -0.118 0.000 0.801 179 A CB 0.695 19.637 19.000 -0.098 0.000 1.234 179 A HN 0.586 nan 8.150 nan 0.000 0.469 180 I N 0.676 121.215 120.570 -0.050 0.000 2.404 180 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 180 I C -0.824 175.284 176.117 -0.016 0.000 0.992 180 I CA -0.392 60.912 61.300 0.006 0.000 1.149 180 I CB 1.818 39.836 38.000 0.030 0.000 1.315 180 I HN 0.533 nan 8.210 nan 0.000 0.446 181 C N 7.339 126.632 119.300 -0.013 0.000 2.248 181 C HA 0.368 4.828 4.460 -0.000 0.000 0.320 181 C C -2.299 172.629 174.990 -0.103 0.000 1.065 181 C CA -1.560 57.408 59.018 -0.084 0.000 1.558 181 C CB -0.426 27.242 27.740 -0.119 0.000 1.787 181 C HN 0.420 nan 8.230 nan 0.000 0.426 182 P HA 0.289 nan 4.420 nan 0.000 0.275 182 P C 0.545 177.720 177.300 -0.209 0.000 1.228 182 P CA 0.555 63.618 63.100 -0.061 0.000 0.786 182 P CB 0.780 32.495 31.700 0.025 0.000 0.927 183 G N 0.989 109.693 108.800 -0.159 0.000 2.546 183 G HA2 0.135 4.095 3.960 -0.000 0.000 0.239 183 G HA3 0.135 4.095 3.960 -0.000 0.000 0.239 183 G C -0.969 173.981 174.900 0.083 0.000 1.476 183 G CA -0.878 44.085 45.100 -0.228 0.000 1.064 183 G HN 0.435 nan 8.290 nan 0.000 0.561 184 W N -0.637 120.887 121.300 0.372 0.000 2.264 184 W HA 0.431 5.091 4.660 -0.000 0.000 0.331 184 W C -0.274 176.530 176.519 0.474 0.000 1.364 184 W CA -0.647 56.957 57.345 0.431 0.000 1.253 184 W CB 0.661 30.409 29.460 0.481 0.000 1.215 184 W HN 0.043 nan 8.180 nan 0.000 0.561 185 V N 5.277 125.564 119.914 0.622 0.000 2.656 185 V HA 0.196 4.315 4.120 -0.000 0.000 0.307 185 V C -0.487 175.602 176.094 -0.008 0.000 1.051 185 V CA -1.182 61.300 62.300 0.304 0.000 0.893 185 V CB 1.704 33.637 31.823 0.184 0.000 0.999 185 V HN 0.249 nan 8.190 nan 0.000 0.426 186 L N 5.989 126.913 121.223 -0.498 0.000 2.401 186 L HA 0.504 4.843 4.340 -0.000 0.000 0.283 186 L C 0.558 177.270 176.870 -0.264 0.000 1.151 186 L CA 0.855 55.296 54.840 -0.665 0.000 0.942 186 L CB -0.138 41.247 42.059 -1.123 0.000 1.283 186 L HN 1.014 nan 8.230 nan 0.000 0.442 187 T N 1.182 115.662 114.554 -0.123 0.000 2.888 187 T HA 0.577 4.927 4.350 -0.000 0.000 0.288 187 T C -1.997 172.684 174.700 -0.031 0.000 1.063 187 T CA -1.743 60.327 62.100 -0.050 0.000 1.010 187 T CB 1.434 70.308 68.868 0.010 0.000 1.214 187 T HN 0.157 nan 8.240 nan 0.000 0.533 188 P HA -0.034 nan 4.420 nan 0.000 0.217 188 P C 1.747 179.060 177.300 0.022 0.000 1.148 188 P CA 0.553 63.656 63.100 0.004 0.000 0.828 188 P CB -0.030 31.681 31.700 0.019 0.000 0.783 189 L N -0.915 120.336 121.223 0.046 0.000 2.042 189 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 189 L C 1.970 178.880 176.870 0.066 0.000 1.076 189 L CA 1.701 56.582 54.840 0.068 0.000 0.749 189 L CB -0.463 41.657 42.059 0.102 0.000 0.893 189 L HN -0.143 nan 8.230 nan 0.000 0.432 190 V N -0.926 119.029 119.914 0.067 0.000 2.535 190 V HA -0.185 3.934 4.120 -0.000 0.000 0.246 190 V C 2.325 178.398 176.094 -0.034 0.000 1.045 190 V CA 1.333 63.662 62.300 0.048 0.000 1.058 190 V CB -0.214 31.665 31.823 0.094 0.000 0.689 190 V HN 0.466 nan 8.190 nan 0.000 0.461 191 Q N 1.261 121.037 119.800 -0.039 0.000 2.152 191 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 191 Q C 2.117 178.096 176.000 -0.034 0.000 0.985 191 Q CA 2.174 57.949 55.803 -0.046 0.000 0.863 191 Q CB -0.477 28.235 28.738 -0.043 0.000 0.904 191 Q HN 0.654 nan 8.270 nan 0.000 0.422 192 K N -0.533 119.855 120.400 -0.021 0.000 2.097 192 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 192 K C 2.031 178.612 176.600 -0.031 0.000 1.049 192 K CA 1.548 57.824 56.287 -0.020 0.000 0.933 192 K CB -0.031 32.464 32.500 -0.008 0.000 0.717 192 K HN 0.308 nan 8.250 nan 0.000 0.442 193 Q N 0.226 120.005 119.800 -0.035 0.000 2.119 193 Q HA -0.080 4.260 4.340 -0.000 0.000 0.201 193 Q C 2.100 178.060 176.000 -0.066 0.000 0.972 193 Q CA 1.478 57.255 55.803 -0.043 0.000 0.847 193 Q CB -0.045 28.677 28.738 -0.027 0.000 0.903 193 Q HN 0.379 nan 8.270 nan 0.000 0.433 194 I N 1.047 121.568 120.570 -0.082 0.000 2.142 194 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 194 I C 1.630 177.721 176.117 -0.043 0.000 1.078 194 I CA 1.117 62.374 61.300 -0.071 0.000 1.343 194 I CB -0.370 37.593 38.000 -0.061 0.000 1.046 194 I HN 0.136 nan 8.210 nan 0.000 0.405 195 D N 1.064 121.443 120.400 -0.035 0.000 2.133 195 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 195 D C 1.307 177.591 176.300 -0.025 0.000 1.001 195 D CA 1.440 55.424 54.000 -0.026 0.000 0.844 195 D CB -0.508 40.279 40.800 -0.022 0.000 0.944 195 D HN 0.342 nan 8.370 nan 0.000 0.447 196 D N 0.101 120.483 120.400 -0.030 0.000 2.344 196 D HA 0.059 4.698 4.640 -0.000 0.000 0.242 196 D C 0.742 177.027 176.300 -0.025 0.000 1.159 196 D CA 0.137 54.119 54.000 -0.029 0.000 0.859 196 D CB 0.323 41.100 40.800 -0.038 0.000 0.925 196 D HN 0.163 nan 8.370 nan 0.000 0.510 206 Q N 0.530 120.344 119.800 0.024 0.000 2.226 206 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 206 Q C 1.805 177.833 176.000 0.045 0.000 0.975 206 Q CA 1.656 57.485 55.803 0.043 0.000 0.866 206 Q CB 0.238 28.990 28.738 0.023 0.000 0.915 206 Q HN 0.622 nan 8.270 nan 0.000 0.440 207 A N 0.515 123.344 122.820 0.015 0.000 1.930 207 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 207 A C 1.993 179.556 177.584 -0.035 0.000 1.175 207 A CA 1.499 53.529 52.037 -0.012 0.000 0.627 207 A CB -0.555 18.433 19.000 -0.019 0.000 0.815 207 A HN 0.490 nan 8.150 nan 0.000 0.443 208 Q N -1.218 118.577 119.800 -0.009 0.000 2.119 208 Q HA -0.272 4.068 4.340 -0.000 0.000 0.201 208 Q C 1.959 177.936 176.000 -0.037 0.000 0.972 208 Q CA 1.986 57.781 55.803 -0.014 0.000 0.847 208 Q CB -0.268 28.509 28.738 0.064 0.000 0.903 208 Q HN 0.841 nan 8.270 nan 0.000 0.433 209 H N 0.753 119.774 119.070 -0.082 0.000 2.326 209 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 209 H C 1.825 177.093 175.328 -0.100 0.000 1.081 209 H CA 1.942 57.933 56.048 -0.095 0.000 1.334 209 H CB -0.244 29.482 29.762 -0.060 0.000 1.385 209 H HN 0.375 nan 8.280 nan 0.000 0.504 210 D N 0.111 120.457 120.400 -0.090 0.000 2.133 210 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 210 D C 2.373 178.576 176.300 -0.162 0.000 0.997 210 D CA 1.360 55.286 54.000 -0.124 0.000 0.840 210 D CB -0.399 40.373 40.800 -0.046 0.000 0.947 210 D HN 0.492 nan 8.370 nan 0.000 0.452 211 L N -0.441 120.668 121.223 -0.190 0.000 2.005 211 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 211 L C 2.440 179.140 176.870 -0.283 0.000 1.072 211 L CA 0.898 55.574 54.840 -0.273 0.000 0.744 211 L CB -0.392 41.401 42.059 -0.444 0.000 0.895 211 L HN 0.013 nan 8.230 nan 0.000 0.433 212 L N 0.361 121.362 121.223 -0.371 0.000 1.989 212 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 212 L C 2.798 179.558 176.870 -0.183 0.000 1.071 212 L CA 2.195 56.882 54.840 -0.256 0.000 0.749 212 L CB -1.605 40.222 42.059 -0.386 0.000 0.890 212 L HN 0.404 nan 8.230 nan 0.000 0.431 213 A N -0.939 121.681 122.820 -0.334 0.000 1.940 213 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 213 A C 2.280 179.741 177.584 -0.205 0.000 1.176 213 A CA 1.810 53.648 52.037 -0.332 0.000 0.631 213 A CB -0.628 18.072 19.000 -0.499 0.000 0.814 213 A HN 0.521 nan 8.150 nan 0.000 0.446 214 E N -0.646 119.457 120.200 -0.162 0.000 2.118 214 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 214 E C 1.633 178.097 176.600 -0.228 0.000 0.992 214 E CA 1.729 58.049 56.400 -0.133 0.000 0.804 214 E CB 0.090 29.755 29.700 -0.058 0.000 0.741 214 E HN 0.404 nan 8.360 nan 0.000 0.458 215 K N -0.950 119.264 120.400 -0.310 0.000 2.511 215 K HA 0.154 4.474 4.320 -0.000 0.000 0.206 215 K C 0.048 176.195 176.600 -0.755 0.000 1.333 215 K CA 0.096 55.891 56.287 -0.820 0.000 0.957 215 K CB 0.932 32.568 32.500 -1.439 0.000 1.172 215 K HN 0.066 nan 8.250 nan 0.000 0.547 216 Q N 1.540 121.164 119.800 -0.295 0.000 2.558 216 Q HA 0.221 4.561 4.340 -0.000 0.000 0.252 216 Q C -2.282 173.684 176.000 -0.056 0.000 1.015 216 Q CA -1.897 53.861 55.803 -0.075 0.000 0.720 216 Q CB 1.645 30.485 28.738 0.169 0.000 1.215 216 Q HN -0.186 nan 8.270 nan 0.000 0.500 217 P HA -0.238 nan 4.420 nan 0.000 0.217 217 P C 1.071 178.357 177.300 -0.024 0.000 1.148 217 P CA 1.641 64.712 63.100 -0.047 0.000 0.828 217 P CB 0.225 31.906 31.700 -0.033 0.000 0.783 218 S N -0.520 115.180 115.700 -0.001 0.000 2.469 218 S HA -0.123 4.347 4.470 -0.000 0.000 0.238 218 S C 1.210 175.810 174.600 0.000 0.000 0.998 218 S CA 0.705 58.910 58.200 0.009 0.000 0.957 218 S CB -1.438 61.779 63.200 0.029 0.000 0.764 218 S HN 0.137 nan 8.310 nan 0.000 0.514 219 L N -0.668 120.538 121.223 -0.029 0.000 4.001 219 L HA -0.209 4.131 4.340 -0.000 0.000 0.413 219 L C 0.188 177.018 176.870 -0.068 0.000 1.185 219 L CA 0.268 55.073 54.840 -0.058 0.000 0.963 219 L CB -2.714 39.353 42.059 0.014 0.000 1.976 219 L HN 0.621 nan 8.230 nan 0.000 0.939 220 A N -0.734 122.051 122.820 -0.059 0.000 2.449 220 A HA 0.812 5.132 4.320 -0.000 0.000 0.302 220 A C -0.424 177.159 177.584 -0.000 0.000 1.048 220 A CA -0.473 51.552 52.037 -0.021 0.000 0.708 220 A CB 0.847 19.892 19.000 0.074 0.000 1.274 220 A HN 0.074 nan 8.150 nan 0.000 0.410 221 F N 1.131 121.176 119.950 0.158 0.000 2.459 221 F HA 0.345 4.872 4.527 -0.000 0.000 0.346 221 F C 0.934 176.853 175.800 0.200 0.000 1.128 221 F CA 0.099 58.214 58.000 0.192 0.000 1.268 221 F CB 0.948 40.035 39.000 0.144 0.000 1.161 221 F HN 0.312 nan 8.300 nan 0.000 0.583 222 V N 1.271 121.452 119.914 0.445 0.000 2.881 222 V HA 0.276 4.396 4.120 -0.000 0.000 0.303 222 V C 0.254 176.501 176.094 0.254 0.000 1.070 222 V CA -0.492 62.036 62.300 0.380 0.000 1.074 222 V CB 1.427 33.431 31.823 0.301 0.000 1.012 222 V HN 0.885 nan 8.190 nan 0.000 0.482 223 T N 1.170 115.769 114.554 0.075 0.000 2.912 223 T HA 0.441 4.790 4.350 -0.000 0.000 0.288 223 T C -2.090 172.562 174.700 -0.079 0.000 1.030 223 T CA -2.129 59.886 62.100 -0.141 0.000 1.020 223 T CB 1.957 70.556 68.868 -0.449 0.000 1.056 223 T HN 0.363 nan 8.240 nan 0.000 0.480 224 P HA -0.154 nan 4.420 nan 0.000 0.217 224 P C 1.384 178.680 177.300 -0.007 0.000 1.151 224 P CA 1.160 64.257 63.100 -0.006 0.000 0.849 224 P CB 0.191 31.885 31.700 -0.010 0.000 0.787 225 E N -1.353 118.810 120.200 -0.063 0.000 2.072 225 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 225 E C 1.915 178.555 176.600 0.065 0.000 0.985 225 E CA 1.341 57.727 56.400 -0.023 0.000 0.801 225 E CB -0.732 28.940 29.700 -0.048 0.000 0.750 225 E HN 0.302 nan 8.360 nan 0.000 0.452 226 H N 0.607 119.711 119.070 0.058 0.000 2.289 226 H HA -0.161 4.395 4.556 -0.000 0.000 0.296 226 H C 2.249 177.616 175.328 0.065 0.000 1.091 226 H CA 1.757 57.841 56.048 0.060 0.000 1.274 226 H CB -0.786 29.016 29.762 0.067 0.000 1.364 226 H HN 0.229 nan 8.280 nan 0.000 0.490 227 L N -0.318 121.019 121.223 0.190 0.000 2.042 227 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 227 L C 2.836 179.769 176.870 0.105 0.000 1.076 227 L CA 1.250 56.168 54.840 0.131 0.000 0.749 227 L CB -0.974 41.145 42.059 0.100 0.000 0.893 227 L HN 0.344 nan 8.230 nan 0.000 0.432 228 G N -0.403 108.448 108.800 0.084 0.000 2.446 228 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 228 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 228 G C 1.456 176.408 174.900 0.086 0.000 1.168 228 G CA 0.485 45.625 45.100 0.066 0.000 0.771 228 G HN 0.301 nan 8.290 nan 0.000 0.551 229 E N 0.167 120.432 120.200 0.108 0.000 2.110 229 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 229 E C 2.486 179.184 176.600 0.164 0.000 0.988 229 E CA 0.289 56.764 56.400 0.125 0.000 0.804 229 E CB -0.317 29.460 29.700 0.128 0.000 0.745 229 E HN 0.430 nan 8.360 nan 0.000 0.458 230 L N 0.641 121.963 121.223 0.164 0.000 2.027 230 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 230 L C 2.410 179.410 176.870 0.216 0.000 1.074 230 L CA 0.867 55.834 54.840 0.212 0.000 0.745 230 L CB -0.192 41.981 42.059 0.189 0.000 0.898 230 L HN -0.012 nan 8.230 nan 0.000 0.433 231 V N 0.269 120.262 119.914 0.132 0.000 2.282 231 V HA -0.371 3.749 4.120 -0.000 0.000 0.249 231 V C 2.500 178.647 176.094 0.088 0.000 1.057 231 V CA 1.866 64.215 62.300 0.082 0.000 1.032 231 V CB -0.423 31.428 31.823 0.047 0.000 0.645 231 V HN 0.418 nan 8.190 nan 0.000 0.447 232 L N -1.247 120.039 121.223 0.104 0.000 2.042 232 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 232 L C 2.369 179.307 176.870 0.113 0.000 1.076 232 L CA 2.210 57.105 54.840 0.092 0.000 0.749 232 L CB -0.430 41.682 42.059 0.089 0.000 0.893 232 L HN 0.441 nan 8.230 nan 0.000 0.432 233 F N 0.558 120.546 119.950 0.063 0.000 2.102 233 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 233 F C 2.177 178.012 175.800 0.058 0.000 1.105 233 F CA 1.595 59.643 58.000 0.080 0.000 1.239 233 F CB -0.204 38.871 39.000 0.126 0.000 0.991 233 F HN -0.071 nan 8.300 nan 0.000 0.474 234 L N -0.691 120.572 121.223 0.067 0.000 2.265 234 L HA -0.257 4.082 4.340 -0.000 0.000 0.215 234 L C 2.302 179.075 176.870 -0.163 0.000 1.117 234 L CA 0.799 55.572 54.840 -0.112 0.000 0.782 234 L CB -0.939 41.065 42.059 -0.092 0.000 0.914 234 L HN 0.295 nan 8.230 nan 0.000 0.441 235 C N -0.796 118.465 119.300 -0.066 0.000 2.514 235 C HA 0.028 4.488 4.460 -0.000 0.000 0.271 235 C C 1.970 177.014 174.990 0.090 0.000 1.399 235 C CA -0.092 58.955 59.018 0.049 0.000 1.765 235 C CB -0.989 26.829 27.740 0.131 0.000 1.893 235 C HN 0.584 nan 8.230 nan 0.000 0.531 236 S N 0.829 116.476 115.700 -0.089 0.000 2.624 236 S HA 0.133 4.602 4.470 -0.000 0.000 0.263 236 S C 1.012 175.558 174.600 -0.090 0.000 1.287 236 S CA -0.055 58.087 58.200 -0.096 0.000 0.990 236 S CB 0.564 63.645 63.200 -0.198 0.000 0.950 236 S HN 0.355 nan 8.310 nan 0.000 0.561 237 E N 0.875 121.053 120.200 -0.037 0.000 2.160 237 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 237 E C 2.207 178.754 176.600 -0.088 0.000 0.991 237 E CA 1.396 57.785 56.400 -0.017 0.000 0.810 237 E CB -0.825 28.882 29.700 0.012 0.000 0.742 237 E HN 0.808 nan 8.360 nan 0.000 0.466 238 A N 0.337 123.048 122.820 -0.181 0.000 2.125 238 A HA -0.047 4.272 4.320 -0.000 0.000 0.219 238 A C 2.192 179.604 177.584 -0.285 0.000 1.156 238 A CA 1.470 53.388 52.037 -0.199 0.000 0.671 238 A CB -0.436 18.467 19.000 -0.162 0.000 0.794 238 A HN 0.268 nan 8.150 nan 0.000 0.459 239 G N -0.397 108.155 108.800 -0.414 0.000 3.042 239 G HA2 0.127 4.087 3.960 -0.000 0.000 0.212 239 G HA3 0.127 4.087 3.960 -0.000 0.000 0.212 239 G C 1.524 176.323 174.900 -0.168 0.000 1.166 239 G CA 0.930 45.856 45.100 -0.291 0.000 0.767 239 G HN 0.700 nan 8.290 nan 0.000 0.546 240 S N 0.085 115.712 115.700 -0.120 0.000 2.419 240 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 240 S C 1.708 176.258 174.600 -0.083 0.000 1.019 240 S CA 0.948 59.087 58.200 -0.101 0.000 0.982 240 S CB -0.015 63.157 63.200 -0.048 0.000 0.789 240 S HN 0.264 nan 8.310 nan 0.000 0.490 241 Q N 0.710 120.486 119.800 -0.041 0.000 2.179 241 Q HA 0.397 4.737 4.340 -0.000 0.000 0.213 241 Q C -0.587 175.412 176.000 -0.002 0.000 0.833 241 Q CA -0.048 55.744 55.803 -0.018 0.000 0.990 241 Q CB 0.940 29.686 28.738 0.013 0.000 1.132 241 Q HN 0.430 nan 8.270 nan 0.000 0.493 242 V N 2.387 122.282 119.914 -0.033 0.000 2.427 242 V HA 0.294 4.414 4.120 -0.000 0.000 0.268 242 V C 0.205 176.210 176.094 -0.149 0.000 1.046 242 V CA 0.021 62.279 62.300 -0.069 0.000 0.970 242 V CB 0.367 32.076 31.823 -0.190 0.000 1.001 242 V HN 0.116 nan 8.190 nan 0.000 0.476 243 R N 3.394 123.829 120.500 -0.109 0.000 2.515 243 R HA 0.532 4.872 4.340 -0.000 0.000 0.291 243 R C 0.738 176.980 176.300 -0.096 0.000 1.046 243 R CA -0.311 55.720 56.100 -0.114 0.000 0.914 243 R CB 1.869 32.119 30.300 -0.082 0.000 1.191 243 R HN 0.909 nan 8.270 nan 0.000 0.435 244 G N 1.355 110.084 108.800 -0.118 0.000 2.179 244 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 244 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 244 G C 0.132 174.981 174.900 -0.086 0.000 1.010 244 G CA 0.448 45.492 45.100 -0.094 0.000 0.736 244 G HN 0.796 nan 8.290 nan 0.000 0.513 245 A N -0.618 122.121 122.820 -0.136 0.000 2.286 245 A HA 0.951 5.271 4.320 -0.000 0.000 0.286 245 A C 0.575 178.083 177.584 -0.126 0.000 1.097 245 A CA 0.465 52.439 52.037 -0.104 0.000 0.821 245 A CB 1.361 20.252 19.000 -0.182 0.000 1.076 245 A HN 2.054 nan 8.150 nan 0.000 0.490 246 A N 1.181 124.011 122.820 0.017 0.000 2.586 246 A HA 0.542 4.862 4.320 -0.000 0.000 0.320 246 A C -1.397 176.312 177.584 0.208 0.000 1.281 246 A CA -0.329 51.724 52.037 0.026 0.000 0.775 246 A CB 0.027 19.013 19.000 -0.022 0.000 1.122 246 A HN 0.640 nan 8.150 nan 0.000 0.470 247 W N 3.195 124.463 121.300 -0.053 0.000 2.338 247 W HA 0.349 5.010 4.660 0.000 0.000 0.307 247 W C 0.065 176.545 176.519 -0.065 0.000 1.167 247 W CA -1.292 56.022 57.345 -0.051 0.000 1.208 247 W CB 0.735 30.176 29.460 -0.032 0.000 1.228 247 W HN 0.736 nan 8.180 nan 0.000 0.499 248 N N 1.787 120.550 118.700 0.105 0.000 2.455 248 N HA 0.385 5.125 4.740 -0.000 0.000 0.280 248 N C -1.247 174.266 175.510 0.004 0.000 1.055 248 N CA -0.470 52.584 53.050 0.008 0.000 0.961 248 N CB 1.956 40.412 38.487 -0.052 0.000 1.121 248 N HN 0.094 nan 8.380 nan 0.000 0.476 249 V N 2.192 122.111 119.914 0.009 0.000 2.327 249 V HA 0.201 4.321 4.120 -0.000 0.000 0.272 249 V C -0.517 175.599 176.094 0.036 0.000 1.019 249 V CA -0.566 61.751 62.300 0.027 0.000 0.814 249 V CB 0.580 32.443 31.823 0.067 0.000 1.040 249 V HN 0.912 nan 8.190 nan 0.000 0.440 250 D N 2.053 122.479 120.400 0.042 0.000 2.563 250 D HA 0.152 4.792 4.640 -0.000 0.000 0.256 250 D C 1.277 177.668 176.300 0.152 0.000 1.400 250 D CA 0.331 54.379 54.000 0.079 0.000 0.800 250 D CB 0.289 41.094 40.800 0.009 0.000 1.145 250 D HN 0.678 nan 8.370 nan 0.000 0.501 251 G N 0.453 109.318 108.800 0.108 0.000 2.269 251 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.277 251 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.277 251 G C 1.261 176.207 174.900 0.077 0.000 1.008 251 G CA 0.937 46.092 45.100 0.092 0.000 0.774 251 G HN 1.531 nan 8.290 nan 0.000 0.511 252 G N -2.368 106.480 108.800 0.080 0.000 2.179 252 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 252 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 252 G C 1.196 176.165 174.900 0.116 0.000 0.990 252 G CA 0.845 45.983 45.100 0.064 0.000 0.646 252 G HN 1.067 nan 8.290 nan 0.000 0.517 253 W N 0.991 122.249 121.300 -0.070 0.000 2.304 253 W HA -0.023 4.636 4.660 -0.000 0.000 0.315 253 W C 1.885 178.353 176.519 -0.086 0.000 1.233 253 W CA 2.030 59.316 57.345 -0.098 0.000 1.261 253 W CB -0.509 28.851 29.460 -0.167 0.000 1.150 253 W HN 0.321 nan 8.180 nan 0.000 0.494 254 L N 0.319 121.695 121.223 0.255 0.000 2.567 254 L HA 0.070 4.409 4.340 -0.000 0.000 0.225 254 L C 2.495 179.412 176.870 0.078 0.000 1.119 254 L CA 0.573 55.499 54.840 0.144 0.000 0.871 254 L CB -0.915 41.160 42.059 0.027 0.000 1.036 254 L HN -0.128 nan 8.230 nan 0.000 0.459 255 A N 0.092 122.948 122.820 0.061 0.000 2.119 255 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 255 A C 1.138 178.735 177.584 0.022 0.000 1.152 255 A CA 0.465 52.517 52.037 0.025 0.000 0.708 255 A CB -0.183 18.823 19.000 0.011 0.000 0.805 255 A HN 0.541 nan 8.150 nan 0.000 0.460 256 Q N 0.000 119.818 119.800 0.029 0.000 2.315 256 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 256 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 256 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481