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 1ub0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVALTIAGS DSGGGAGVQA DLKVFFRFGV YGTSALTLVT AQNTLGVQRV DATA SEQUENCE HLLPPEVVYA QIESVAQDFP LHAAKTGALG DAAIVEAVAE AVRRFGVRPL DATA SEQUENCE VVDPVMXXXX XXXXXAKEAA AALKERLFPL ADLVTPNRLE AEALLGRPIR DATA SEQUENCE TLKEAEEAAK ALLALGPKAV LLKGGHLXXX EAVDLLATRG GVLRFSAPRV DATA SEQUENCE HTRNTHGTGC TLSAAIAALL AKGRPLAEAV AEAKAYLTRA LKTAPSLGHG DATA SEQUENCE HGPLDHWA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 R N 2.075 122.567 120.500 -0.014 0.000 2.500 2 R HA 0.787 5.127 4.340 -0.000 0.000 0.275 2 R C -1.071 175.353 176.300 0.206 0.000 1.051 2 R CA -0.594 55.518 56.100 0.020 0.000 1.088 2 R CB 1.373 31.583 30.300 -0.151 0.000 1.063 2 R HN 0.527 nan 8.270 nan 0.000 0.511 3 V N 0.676 120.838 119.914 0.413 0.000 2.680 3 V HA 0.771 4.891 4.120 -0.000 0.000 0.309 3 V C -0.238 175.806 176.094 -0.084 0.000 1.052 3 V CA -0.941 61.433 62.300 0.123 0.000 0.908 3 V CB 1.881 33.758 31.823 0.091 0.000 1.001 3 V HN 0.905 nan 8.190 nan 0.000 0.431 4 A N 3.699 126.337 122.820 -0.304 0.000 2.454 4 A HA 0.948 5.268 4.320 -0.000 0.000 0.302 4 A C -1.544 175.814 177.584 -0.376 0.000 1.079 4 A CA -0.580 51.148 52.037 -0.514 0.000 0.731 4 A CB 1.818 20.115 19.000 -1.171 0.000 1.299 4 A HN 0.936 nan 8.150 nan 0.000 0.413 5 L N 0.926 122.035 121.223 -0.190 0.000 2.346 5 L HA 0.822 5.162 4.340 -0.000 0.000 0.276 5 L C -0.111 176.832 176.870 0.122 0.000 1.006 5 L CA 0.150 54.978 54.840 -0.020 0.000 0.817 5 L CB 2.213 44.242 42.059 -0.050 0.000 1.272 5 L HN 0.723 nan 8.230 nan 0.000 0.421 6 T N 5.756 120.412 114.554 0.171 0.000 2.807 6 T HA 0.628 4.978 4.350 -0.000 0.000 0.279 6 T C -0.581 174.138 174.700 0.031 0.000 0.993 6 T CA -0.365 61.805 62.100 0.117 0.000 0.970 6 T CB 0.360 69.253 68.868 0.042 0.000 0.950 6 T HN 0.511 nan 8.240 nan 0.000 0.441 7 I N 4.873 125.455 120.570 0.019 0.000 2.388 7 I HA 0.671 4.841 4.170 -0.000 0.000 0.281 7 I C 0.260 176.379 176.117 0.004 0.000 1.046 7 I CA -0.359 60.946 61.300 0.009 0.000 1.187 7 I CB 0.627 38.637 38.000 0.016 0.000 1.351 7 I HN 0.830 nan 8.210 nan 0.000 0.472 8 A N 4.247 127.063 122.820 -0.007 0.000 2.506 8 A HA 0.866 5.186 4.320 -0.000 0.000 0.305 8 A C -0.490 177.088 177.584 -0.011 0.000 1.166 8 A CA -0.482 51.548 52.037 -0.012 0.000 0.638 8 A CB 0.567 19.547 19.000 -0.033 0.000 1.336 8 A HN 0.552 nan 8.150 nan 0.000 0.493 9 G N -0.319 108.475 108.800 -0.010 0.000 2.504 9 G HA2 0.506 4.466 3.960 -0.000 0.000 0.288 9 G HA3 0.506 4.466 3.960 -0.000 0.000 0.288 9 G C -0.048 174.846 174.900 -0.010 0.000 1.182 9 G CA 0.479 45.579 45.100 -0.001 0.000 0.894 9 G HN 1.219 nan 8.290 nan 0.000 0.521 10 S N -0.392 115.309 115.700 0.002 0.000 2.457 10 S HA 0.340 4.810 4.470 -0.000 0.000 0.289 10 S C -0.922 173.685 174.600 0.011 0.000 1.163 10 S CA -0.653 57.545 58.200 -0.003 0.000 1.078 10 S CB 1.182 64.384 63.200 0.003 0.000 0.987 10 S HN 0.545 nan 8.310 nan 0.000 0.482 11 D N 3.232 123.637 120.400 0.009 0.000 2.441 11 D HA 0.299 4.939 4.640 -0.000 0.000 0.231 11 D C 1.299 177.618 176.300 0.031 0.000 1.073 11 D CA -0.467 53.557 54.000 0.040 0.000 0.850 11 D CB 1.312 42.156 40.800 0.073 0.000 1.062 11 D HN 0.457 nan 8.370 nan 0.000 0.524 12 S N 1.986 117.703 115.700 0.028 0.000 2.400 12 S HA -0.129 4.341 4.470 -0.000 0.000 0.232 12 S C 2.049 176.666 174.600 0.029 0.000 1.025 12 S CA 0.952 59.164 58.200 0.019 0.000 0.993 12 S CB -0.511 62.698 63.200 0.015 0.000 0.808 12 S HN 0.481 nan 8.310 nan 0.000 0.478 13 G N 0.731 109.560 108.800 0.048 0.000 2.559 13 G HA2 0.322 4.282 3.960 -0.000 0.000 0.216 13 G HA3 0.322 4.282 3.960 -0.000 0.000 0.216 13 G C 1.231 176.178 174.900 0.079 0.000 1.126 13 G CA 0.234 45.372 45.100 0.062 0.000 0.778 13 G HN 1.466 nan 8.290 nan 0.000 0.543 14 G N -1.094 107.743 108.800 0.062 0.000 2.184 14 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.264 14 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.264 14 G C 1.267 176.192 174.900 0.042 0.000 0.975 14 G CA 0.806 45.922 45.100 0.027 0.000 0.642 14 G HN 1.131 nan 8.290 nan 0.000 0.536 15 G N -0.538 108.340 108.800 0.130 0.000 2.603 15 G HA2 0.640 4.600 3.960 -0.000 0.000 0.214 15 G HA3 0.640 4.600 3.960 -0.000 0.000 0.214 15 G C 0.752 175.557 174.900 -0.158 0.000 1.140 15 G CA 2.124 47.285 45.100 0.102 0.000 0.800 15 G HN 1.750 nan 8.290 nan 0.000 0.533 16 A N -1.790 120.931 122.820 -0.166 0.000 2.701 16 A HA 0.849 5.169 4.320 -0.000 0.000 0.290 16 A C 0.880 178.391 177.584 -0.122 0.000 1.267 16 A CA 0.391 52.295 52.037 -0.222 0.000 0.709 16 A CB 0.069 18.869 19.000 -0.333 0.000 1.352 16 A HN 1.838 nan 8.150 nan 0.000 0.519 17 G N -1.834 106.903 108.800 -0.106 0.000 2.601 17 G HA2 0.014 3.974 3.960 -0.000 0.000 0.261 17 G HA3 0.014 3.974 3.960 -0.000 0.000 0.261 17 G C 1.108 175.926 174.900 -0.137 0.000 1.289 17 G CA 1.408 46.457 45.100 -0.086 0.000 0.920 17 G HN 2.221 nan 8.290 nan 0.000 0.571 18 V N -2.329 117.513 119.914 -0.121 0.000 2.626 18 V HA -0.082 4.038 4.120 -0.000 0.000 0.252 18 V C 2.547 178.514 176.094 -0.212 0.000 1.067 18 V CA 2.853 65.054 62.300 -0.166 0.000 1.081 18 V CB -0.753 31.002 31.823 -0.114 0.000 0.686 18 V HN 0.682 nan 8.190 nan 0.000 0.468 19 Q N 1.652 121.350 119.800 -0.170 0.000 2.061 19 Q HA -0.005 4.335 4.340 -0.000 0.000 0.204 19 Q C 2.459 178.290 176.000 -0.282 0.000 0.984 19 Q CA 2.616 58.308 55.803 -0.186 0.000 0.846 19 Q CB -0.952 27.714 28.738 -0.119 0.000 0.902 19 Q HN 0.752 nan 8.270 nan 0.000 0.421 20 A N 0.747 123.386 122.820 -0.302 0.000 1.898 20 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 20 A C 1.657 178.922 177.584 -0.533 0.000 1.181 20 A CA 1.623 53.382 52.037 -0.464 0.000 0.620 20 A CB -0.547 18.256 19.000 -0.328 0.000 0.819 20 A HN 0.272 nan 8.150 nan 0.000 0.442 21 D N 0.372 120.479 120.400 -0.489 0.000 2.104 21 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 21 D C 1.914 177.588 176.300 -1.044 0.000 0.994 21 D CA 1.252 54.799 54.000 -0.755 0.000 0.830 21 D CB -0.411 39.980 40.800 -0.683 0.000 0.959 21 D HN 0.460 nan 8.370 nan 0.000 0.452 22 L N 0.462 121.291 121.223 -0.657 0.000 2.141 22 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 22 L C 2.403 179.115 176.870 -0.263 0.000 1.094 22 L CA 0.950 55.537 54.840 -0.422 0.000 0.763 22 L CB -0.213 41.692 42.059 -0.257 0.000 0.908 22 L HN -0.043 nan 8.230 nan 0.000 0.437 23 K N -0.301 119.896 120.400 -0.338 0.000 2.057 23 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 23 K C 2.084 178.611 176.600 -0.122 0.000 1.050 23 K CA 1.081 57.205 56.287 -0.271 0.000 0.935 23 K CB -0.132 32.088 32.500 -0.466 0.000 0.715 23 K HN 0.094 nan 8.250 nan 0.000 0.439 24 V N 1.110 120.894 119.914 -0.217 0.000 2.358 24 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 24 V C 1.995 178.198 176.094 0.182 0.000 1.047 24 V CA 1.685 63.988 62.300 0.005 0.000 1.035 24 V CB -0.539 31.227 31.823 -0.095 0.000 0.658 24 V HN 0.262 nan 8.190 nan 0.000 0.452 25 F N -0.936 118.999 119.950 -0.024 0.000 2.095 25 F HA -0.263 4.264 4.527 0.000 0.000 0.298 25 F C 2.344 178.185 175.800 0.068 0.000 1.104 25 F CA 1.912 59.902 58.000 -0.017 0.000 1.232 25 F CB -0.458 38.502 39.000 -0.067 0.000 0.987 25 F HN 0.171 nan 8.300 nan 0.000 0.475 26 F N 1.355 121.382 119.950 0.128 0.000 2.134 26 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 26 F C 2.597 178.433 175.800 0.059 0.000 1.097 26 F CA 1.540 59.571 58.000 0.052 0.000 1.264 26 F CB -0.264 38.720 39.000 -0.026 0.000 1.001 26 F HN -0.260 nan 8.300 nan 0.000 0.479 27 R N -0.002 120.603 120.500 0.175 0.000 2.096 27 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 27 R C 1.532 177.761 176.300 -0.119 0.000 1.127 27 R CA 1.800 57.920 56.100 0.034 0.000 0.968 27 R CB -1.126 29.225 30.300 0.084 0.000 0.861 27 R HN 0.310 nan 8.270 nan 0.000 0.440 28 F N 0.002 119.873 119.950 -0.133 0.000 2.731 28 F HA 0.290 4.817 4.527 -0.000 0.000 0.304 28 F C 1.476 177.196 175.800 -0.133 0.000 1.133 28 F CA 0.695 58.610 58.000 -0.142 0.000 1.380 28 F CB 0.242 39.164 39.000 -0.130 0.000 1.079 28 F HN 0.329 nan 8.300 nan 0.000 0.550 29 G N 0.694 109.456 108.800 -0.064 0.000 2.160 29 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.251 29 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.251 29 G C -0.126 174.752 174.900 -0.036 0.000 1.008 29 G CA 0.220 45.250 45.100 -0.117 0.000 0.724 29 G HN 0.178 nan 8.290 nan 0.000 0.514 30 V N 0.222 120.146 119.914 0.016 0.000 2.483 30 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 30 V C 0.251 176.378 176.094 0.056 0.000 1.035 30 V CA -1.256 61.050 62.300 0.010 0.000 0.896 30 V CB 1.647 33.415 31.823 -0.092 0.000 0.986 30 V HN 0.323 nan 8.190 nan 0.000 0.447 31 Y N 3.334 123.620 120.300 -0.024 0.000 2.402 31 Y HA 0.527 5.077 4.550 0.000 0.000 0.333 31 Y C 0.738 176.612 175.900 -0.043 0.000 1.076 31 Y CA 0.019 58.122 58.100 0.006 0.000 1.299 31 Y CB 0.792 39.250 38.460 -0.003 0.000 1.197 31 Y HN 0.702 nan 8.280 nan 0.000 0.517 32 G N 4.215 112.702 108.800 -0.521 0.000 2.348 32 G HA2 0.511 4.471 3.960 -0.000 0.000 0.312 32 G HA3 0.511 4.471 3.960 -0.000 0.000 0.312 32 G C -0.904 173.771 174.900 -0.375 0.000 1.126 32 G CA -0.398 44.578 45.100 -0.206 0.000 0.865 32 G HN 0.760 nan 8.290 nan 0.000 0.474 33 T N -1.409 113.044 114.554 -0.168 0.000 2.916 33 T HA 0.805 5.155 4.350 -0.000 0.000 0.292 33 T C -0.164 174.499 174.700 -0.061 0.000 1.055 33 T CA -0.653 61.334 62.100 -0.188 0.000 1.009 33 T CB 1.923 70.629 68.868 -0.271 0.000 1.118 33 T HN 1.231 nan 8.240 nan 0.000 0.497 34 S N -0.228 115.432 115.700 -0.067 0.000 2.536 34 S HA 0.757 5.227 4.470 -0.000 0.000 0.271 34 S C -0.983 173.597 174.600 -0.033 0.000 1.134 34 S CA -0.998 57.181 58.200 -0.036 0.000 0.897 34 S CB 1.445 64.616 63.200 -0.049 0.000 1.094 34 S HN 1.483 nan 8.310 nan 0.000 0.473 35 A N 2.893 125.700 122.820 -0.022 0.000 2.293 35 A HA 0.690 5.010 4.320 -0.000 0.000 0.312 35 A C -0.802 176.779 177.584 -0.004 0.000 1.309 35 A CA -0.587 51.441 52.037 -0.015 0.000 0.839 35 A CB 0.091 19.079 19.000 -0.019 0.000 1.155 35 A HN 0.718 nan 8.150 nan 0.000 0.501 36 L N 2.296 123.520 121.223 0.001 0.000 2.380 36 L HA 0.357 4.697 4.340 -0.000 0.000 0.273 36 L C 1.842 178.724 176.870 0.020 0.000 1.138 36 L CA 1.020 55.865 54.840 0.007 0.000 0.832 36 L CB 1.052 43.118 42.059 0.012 0.000 1.124 36 L HN 0.851 nan 8.230 nan 0.000 0.454 37 T N -0.302 114.263 114.554 0.018 0.000 3.023 37 T HA 0.458 4.808 4.350 -0.000 0.000 0.249 37 T C 0.134 174.845 174.700 0.017 0.000 1.050 37 T CA 0.221 62.334 62.100 0.021 0.000 1.088 37 T CB 0.013 68.892 68.868 0.019 0.000 0.946 37 T HN 0.341 nan 8.240 nan 0.000 0.480 38 L N -1.873 119.364 121.223 0.024 0.000 2.775 38 L HA 0.876 5.216 4.340 -0.000 0.000 0.263 38 L C -1.803 175.101 176.870 0.056 0.000 1.017 38 L CA -1.435 53.425 54.840 0.033 0.000 0.891 38 L CB 1.865 43.932 42.059 0.013 0.000 1.482 38 L HN -0.190 nan 8.230 nan 0.000 0.410 39 V N 0.368 120.339 119.914 0.095 0.000 2.531 39 V HA 0.840 4.960 4.120 -0.000 0.000 0.301 39 V C -0.145 175.997 176.094 0.080 0.000 1.034 39 V CA 0.292 62.643 62.300 0.085 0.000 0.865 39 V CB 1.954 33.835 31.823 0.098 0.000 0.995 39 V HN 1.075 nan 8.190 nan 0.000 0.424 40 T N 1.591 116.175 114.554 0.051 0.000 2.887 40 T HA 0.839 5.189 4.350 -0.000 0.000 0.288 40 T C -0.307 174.413 174.700 0.033 0.000 1.021 40 T CA -0.569 61.559 62.100 0.046 0.000 1.000 40 T CB 1.977 70.870 68.868 0.042 0.000 1.034 40 T HN 1.014 nan 8.240 nan 0.000 0.467 41 A N 2.557 125.393 122.820 0.028 0.000 2.252 41 A HA 0.674 4.994 4.320 -0.000 0.000 0.309 41 A C -0.027 177.567 177.584 0.016 0.000 1.285 41 A CA -0.600 51.448 52.037 0.017 0.000 0.900 41 A CB 0.342 19.350 19.000 0.012 0.000 1.157 41 A HN 0.952 nan 8.150 nan 0.000 0.536 42 Q N 2.231 122.040 119.800 0.015 0.000 2.435 42 Q HA 0.504 4.844 4.340 -0.000 0.000 0.282 42 Q C -1.342 174.656 176.000 -0.004 0.000 1.020 42 Q CA -0.675 55.132 55.803 0.006 0.000 0.820 42 Q CB 1.734 30.486 28.738 0.024 0.000 1.436 42 Q HN 0.937 nan 8.270 nan 0.000 0.395 43 N N -0.999 117.679 118.700 -0.037 0.000 3.479 43 N HA 0.253 4.993 4.740 -0.000 0.000 0.336 43 N C 0.134 175.567 175.510 -0.128 0.000 1.623 43 N CA 0.115 53.138 53.050 -0.044 0.000 0.759 43 N CB 0.079 38.562 38.487 -0.006 0.000 2.016 43 N HN 0.520 nan 8.380 nan 0.000 0.637 44 T N -2.151 112.351 114.554 -0.087 0.000 3.160 44 T HA 0.175 4.525 4.350 -0.000 0.000 0.257 44 T C 1.113 175.759 174.700 -0.090 0.000 1.147 44 T CA 0.491 62.518 62.100 -0.122 0.000 1.064 44 T CB -0.553 68.293 68.868 -0.037 0.000 0.949 44 T HN 0.377 nan 8.240 nan 0.000 0.526 45 L N 0.118 121.303 121.223 -0.063 0.000 2.513 45 L HA 0.485 4.824 4.340 -0.000 0.000 0.222 45 L C 1.504 178.354 176.870 -0.034 0.000 1.096 45 L CA 0.262 55.077 54.840 -0.041 0.000 0.857 45 L CB -0.210 41.832 42.059 -0.029 0.000 1.026 45 L HN 0.661 nan 8.230 nan 0.000 0.469 46 G N -0.529 108.235 108.800 -0.061 0.000 2.302 46 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.276 46 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.276 46 G C -1.406 173.476 174.900 -0.030 0.000 1.316 46 G CA -0.803 44.273 45.100 -0.040 0.000 0.988 46 G HN -0.300 nan 8.290 nan 0.000 0.479 47 V N 1.094 121.006 119.914 -0.004 0.000 2.432 47 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 47 V C 0.970 177.068 176.094 0.007 0.000 1.043 47 V CA 0.230 62.535 62.300 0.008 0.000 0.925 47 V CB 1.305 33.141 31.823 0.021 0.000 0.985 47 V HN 0.756 nan 8.190 nan 0.000 0.466 48 Q N 2.702 122.507 119.800 0.007 0.000 2.373 48 Q HA 0.277 4.617 4.340 -0.000 0.000 0.210 48 Q C 0.848 176.856 176.000 0.013 0.000 0.913 48 Q CA 0.709 56.516 55.803 0.007 0.000 0.911 48 Q CB 0.469 29.209 28.738 0.002 0.000 1.040 48 Q HN 0.672 nan 8.270 nan 0.000 0.521 49 R N -0.540 119.972 120.500 0.020 0.000 2.594 49 R HA 0.553 4.893 4.340 -0.000 0.000 0.265 49 R C -1.915 174.411 176.300 0.043 0.000 1.070 49 R CA -0.410 55.708 56.100 0.030 0.000 0.909 49 R CB 1.600 31.917 30.300 0.029 0.000 1.243 49 R HN -0.071 nan 8.270 nan 0.000 0.455 50 V N 2.818 122.763 119.914 0.053 0.000 2.656 50 V HA 0.409 4.529 4.120 -0.000 0.000 0.307 50 V C -1.140 175.015 176.094 0.100 0.000 1.051 50 V CA -0.784 61.554 62.300 0.063 0.000 0.893 50 V CB 1.608 33.452 31.823 0.034 0.000 0.999 50 V HN 0.811 nan 8.190 nan 0.000 0.426 51 H N 4.272 123.347 119.070 0.009 0.000 2.970 51 H HA 0.611 5.167 4.556 -0.000 0.000 0.315 51 H C -0.984 174.350 175.328 0.010 0.000 0.992 51 H CA -0.460 55.593 56.048 0.009 0.000 1.363 51 H CB 0.960 30.727 29.762 0.008 0.000 1.532 51 H HN 0.600 nan 8.280 nan 0.000 0.514 52 L N 5.558 126.570 121.223 -0.351 0.000 2.397 52 L HA 0.240 4.580 4.340 -0.000 0.000 0.271 52 L C -0.029 176.640 176.870 -0.336 0.000 1.148 52 L CA -0.473 54.222 54.840 -0.242 0.000 0.825 52 L CB 0.740 42.706 42.059 -0.154 0.000 1.117 52 L HN 0.491 nan 8.230 nan 0.000 0.456 53 L N 3.187 124.334 121.223 -0.125 0.000 2.379 53 L HA 0.428 4.768 4.340 -0.000 0.000 0.269 53 L C -2.104 174.746 176.870 -0.033 0.000 1.084 53 L CA -1.993 52.817 54.840 -0.051 0.000 0.802 53 L CB 0.930 43.006 42.059 0.028 0.000 1.175 53 L HN 0.324 nan 8.230 nan 0.000 0.448 54 P HA 0.074 nan 4.420 nan 0.000 0.268 54 P C -2.120 175.196 177.300 0.026 0.000 1.204 54 P CA -0.923 62.180 63.100 0.006 0.000 0.768 54 P CB 0.249 31.962 31.700 0.022 0.000 0.842 55 P HA -0.236 nan 4.420 nan 0.000 0.216 55 P C 1.391 178.742 177.300 0.084 0.000 1.150 55 P CA 1.459 64.588 63.100 0.049 0.000 0.843 55 P CB -0.172 31.546 31.700 0.030 0.000 0.787 56 E N -0.374 119.861 120.200 0.058 0.000 2.204 56 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 56 E C 1.801 178.476 176.600 0.125 0.000 0.989 56 E CA 1.202 57.647 56.400 0.075 0.000 0.824 56 E CB -1.307 28.408 29.700 0.025 0.000 0.756 56 E HN 0.122 nan 8.360 nan 0.000 0.477 57 V N 1.494 121.464 119.914 0.092 0.000 2.453 57 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 57 V C 2.625 178.776 176.094 0.094 0.000 1.048 57 V CA 1.195 63.547 62.300 0.086 0.000 1.049 57 V CB -0.135 31.727 31.823 0.065 0.000 0.672 57 V HN 0.103 nan 8.190 nan 0.000 0.457 58 V N -0.861 119.113 119.914 0.100 0.000 2.358 58 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 58 V C 2.179 178.343 176.094 0.117 0.000 1.047 58 V CA 2.288 64.641 62.300 0.089 0.000 1.035 58 V CB -0.774 31.099 31.823 0.083 0.000 0.658 58 V HN 0.629 nan 8.190 nan 0.000 0.452 59 Y N 1.385 121.716 120.300 0.051 0.000 2.145 59 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 59 Y C 2.439 178.379 175.900 0.067 0.000 1.145 59 Y CA 1.717 59.867 58.100 0.083 0.000 1.148 59 Y CB -0.420 38.097 38.460 0.095 0.000 0.981 59 Y HN 0.159 nan 8.280 nan 0.000 0.507 60 A N 0.116 123.092 122.820 0.261 0.000 1.940 60 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 60 A C 2.069 179.655 177.584 0.004 0.000 1.176 60 A CA 2.055 54.180 52.037 0.146 0.000 0.631 60 A CB -0.743 18.336 19.000 0.131 0.000 0.814 60 A HN 0.688 nan 8.150 nan 0.000 0.446 61 Q N -0.564 119.236 119.800 -0.000 0.000 2.079 61 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 61 Q C 2.051 177.988 176.000 -0.105 0.000 0.974 61 Q CA 1.535 57.318 55.803 -0.033 0.000 0.840 61 Q CB -0.325 28.408 28.738 -0.010 0.000 0.898 61 Q HN 0.753 nan 8.270 nan 0.000 0.430 62 I N 0.676 121.154 120.570 -0.153 0.000 2.179 62 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 62 I C 2.506 178.332 176.117 -0.485 0.000 1.088 62 I CA 1.299 62.455 61.300 -0.241 0.000 1.357 62 I CB -0.326 37.550 38.000 -0.207 0.000 1.051 62 I HN 0.308 nan 8.210 nan 0.000 0.409 63 E N 0.998 120.815 120.200 -0.639 0.000 2.058 63 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 63 E C 2.271 178.560 176.600 -0.519 0.000 0.997 63 E CA 1.840 57.653 56.400 -0.979 0.000 0.801 63 E CB 0.062 29.481 29.700 -0.469 0.000 0.746 63 E HN 0.328 nan 8.360 nan 0.000 0.450 64 S N -0.215 115.341 115.700 -0.241 0.000 2.370 64 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 64 S C 1.984 176.554 174.600 -0.050 0.000 1.033 64 S CA 1.292 59.429 58.200 -0.105 0.000 1.011 64 S CB -0.174 63.010 63.200 -0.026 0.000 0.852 64 S HN 0.174 nan 8.310 nan 0.000 0.457 65 V N 1.699 121.584 119.914 -0.047 0.000 2.283 65 V HA -0.120 4.000 4.120 -0.000 0.000 0.243 65 V C 2.630 178.760 176.094 0.060 0.000 1.039 65 V CA 1.590 63.949 62.300 0.098 0.000 1.016 65 V CB -1.186 30.631 31.823 -0.010 0.000 0.650 65 V HN 0.529 nan 8.190 nan 0.000 0.449 66 A N -0.711 122.011 122.820 -0.164 0.000 1.940 66 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 66 A C 2.119 179.628 177.584 -0.125 0.000 1.176 66 A CA 1.929 53.861 52.037 -0.176 0.000 0.631 66 A CB -0.440 18.351 19.000 -0.349 0.000 0.814 66 A HN 0.666 nan 8.150 nan 0.000 0.446 67 Q N -1.670 118.021 119.800 -0.183 0.000 2.389 67 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 67 Q C 1.143 177.087 176.000 -0.095 0.000 0.944 67 Q CA 1.044 56.789 55.803 -0.098 0.000 0.908 67 Q CB 0.063 28.746 28.738 -0.092 0.000 1.002 67 Q HN 0.691 nan 8.270 nan 0.000 0.493 68 D N -0.713 119.619 120.400 -0.112 0.000 2.394 68 D HA 0.047 4.687 4.640 -0.000 0.000 0.226 68 D C -0.509 175.547 176.300 -0.406 0.000 0.990 68 D CA 0.321 54.152 54.000 -0.281 0.000 0.902 68 D CB 0.529 41.095 40.800 -0.391 0.000 1.038 68 D HN -0.080 nan 8.370 nan 0.000 0.499 69 F N 0.968 120.868 119.950 -0.084 0.000 2.492 69 F HA 0.481 5.008 4.527 0.000 0.000 0.327 69 F C -1.920 173.805 175.800 -0.125 0.000 1.079 69 F CA -2.457 55.488 58.000 -0.091 0.000 0.967 69 F CB 1.387 40.350 39.000 -0.062 0.000 1.169 69 F HN -0.220 nan 8.300 nan 0.000 0.472 70 P HA 0.278 nan 4.420 nan 0.000 0.281 70 P C -1.127 175.981 177.300 -0.319 0.000 1.252 70 P CA -0.120 62.884 63.100 -0.159 0.000 0.778 70 P CB 1.188 32.783 31.700 -0.175 0.000 0.895 71 L N 4.565 125.606 121.223 -0.303 0.000 2.276 71 L HA 0.294 4.634 4.340 -0.000 0.000 0.286 71 L C 1.527 178.199 176.870 -0.330 0.000 1.024 71 L CA -0.691 53.981 54.840 -0.280 0.000 0.826 71 L CB 0.903 42.885 42.059 -0.127 0.000 1.211 71 L HN 0.460 nan 8.230 nan 0.000 0.422 72 H N 2.448 121.486 119.070 -0.054 0.000 2.548 72 H HA 0.432 4.988 4.556 -0.000 0.000 0.265 72 H C 0.459 175.737 175.328 -0.084 0.000 0.969 72 H CA 0.497 56.508 56.048 -0.061 0.000 1.155 72 H CB 0.852 30.574 29.762 -0.065 0.000 1.394 72 H HN 0.686 nan 8.280 nan 0.000 0.570 73 A N -0.099 122.696 122.820 -0.042 0.000 2.549 73 A HA 0.668 4.988 4.320 -0.000 0.000 0.291 73 A C -1.513 176.005 177.584 -0.109 0.000 1.034 73 A CA -0.069 51.924 52.037 -0.073 0.000 0.655 73 A CB 0.593 19.538 19.000 -0.092 0.000 1.299 73 A HN 0.316 nan 8.150 nan 0.000 0.427 74 A N 0.300 123.079 122.820 -0.069 0.000 2.601 74 A HA 0.907 5.227 4.320 -0.000 0.000 0.291 74 A C -0.962 176.626 177.584 0.006 0.000 1.075 74 A CA 0.052 52.069 52.037 -0.033 0.000 0.671 74 A CB 1.335 20.321 19.000 -0.025 0.000 1.277 74 A HN 1.933 nan 8.150 nan 0.000 0.417 75 K N -0.760 119.669 120.400 0.049 0.000 2.512 75 K HA 0.845 5.165 4.320 -0.000 0.000 0.263 75 K C -0.773 175.843 176.600 0.027 0.000 0.966 75 K CA -0.335 55.972 56.287 0.034 0.000 0.851 75 K CB 2.039 34.571 32.500 0.053 0.000 1.395 75 K HN 0.934 nan 8.250 nan 0.000 0.440 76 T N -1.507 113.054 114.554 0.012 0.000 2.887 76 T HA 0.743 5.093 4.350 -0.000 0.000 0.288 76 T C 0.171 174.876 174.700 0.007 0.000 1.021 76 T CA -0.381 61.728 62.100 0.016 0.000 1.000 76 T CB 1.753 70.638 68.868 0.029 0.000 1.034 76 T HN 0.774 nan 8.240 nan 0.000 0.467 77 G N 0.562 109.365 108.800 0.005 0.000 3.356 77 G HA2 0.671 4.631 3.960 -0.000 0.000 0.178 77 G HA3 0.671 4.631 3.960 -0.000 0.000 0.178 77 G C -0.043 174.864 174.900 0.012 0.000 1.130 77 G CA -0.476 44.623 45.100 -0.002 0.000 0.800 77 G HN 1.145 nan 8.290 nan 0.000 0.669 78 A N -0.313 122.511 122.820 0.007 0.000 2.520 78 A HA 0.508 4.828 4.320 -0.000 0.000 0.245 78 A C 0.667 178.262 177.584 0.018 0.000 1.072 78 A CA 0.034 52.080 52.037 0.015 0.000 0.761 78 A CB -0.063 18.945 19.000 0.014 0.000 1.004 78 A HN 0.465 nan 8.150 nan 0.000 0.499 79 L N 2.620 123.857 121.223 0.024 0.000 2.766 79 L HA 0.283 4.623 4.340 -0.000 0.000 0.242 79 L C 1.886 178.766 176.870 0.017 0.000 1.136 79 L CA 0.560 55.415 54.840 0.025 0.000 0.933 79 L CB -0.237 41.844 42.059 0.036 0.000 1.241 79 L HN 1.134 nan 8.230 nan 0.000 0.522 80 G N 1.688 110.495 108.800 0.012 0.000 4.754 80 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.222 80 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.222 80 G C 0.011 174.911 174.900 -0.001 0.000 1.377 80 G CA 0.704 45.806 45.100 0.002 0.000 0.942 80 G HN 0.536 nan 8.290 nan 0.000 0.671 81 D N -1.599 118.802 120.400 0.001 0.000 2.677 81 D HA 0.752 5.392 4.640 -0.000 0.000 0.298 81 D C 1.070 177.372 176.300 0.004 0.000 1.250 81 D CA 0.708 54.707 54.000 -0.001 0.000 0.888 81 D CB 0.675 41.469 40.800 -0.009 0.000 1.397 81 D HN 1.196 nan 8.370 nan 0.000 0.461 82 A N 0.305 123.125 122.820 -0.000 0.000 1.908 82 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 82 A C 2.172 179.761 177.584 0.008 0.000 1.181 82 A CA 3.108 55.146 52.037 0.001 0.000 0.627 82 A CB -1.419 17.578 19.000 -0.005 0.000 0.818 82 A HN 0.862 nan 8.150 nan 0.000 0.445 83 A N -0.193 122.630 122.820 0.005 0.000 1.908 83 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 83 A C 2.144 179.742 177.584 0.022 0.000 1.181 83 A CA 1.649 53.691 52.037 0.009 0.000 0.627 83 A CB -0.604 18.397 19.000 0.001 0.000 0.818 83 A HN 0.526 nan 8.150 nan 0.000 0.445 84 I N -0.630 119.954 120.570 0.023 0.000 2.202 84 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 84 I C 2.353 178.500 176.117 0.051 0.000 1.091 84 I CA 0.997 62.320 61.300 0.038 0.000 1.368 84 I CB -0.384 37.632 38.000 0.027 0.000 1.058 84 I HN 0.146 nan 8.210 nan 0.000 0.410 85 V N 1.001 120.939 119.914 0.040 0.000 2.282 85 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 85 V C 2.364 178.493 176.094 0.058 0.000 1.057 85 V CA 2.119 64.448 62.300 0.048 0.000 1.032 85 V CB -0.746 31.099 31.823 0.036 0.000 0.645 85 V HN 0.461 nan 8.190 nan 0.000 0.447 86 E N 0.108 120.337 120.200 0.048 0.000 2.077 86 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 86 E C 2.322 178.971 176.600 0.081 0.000 0.989 86 E CA 1.296 57.727 56.400 0.051 0.000 0.800 86 E CB -0.377 29.341 29.700 0.030 0.000 0.746 86 E HN 0.618 nan 8.360 nan 0.000 0.452 87 A N 0.879 123.757 122.820 0.097 0.000 1.902 87 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 87 A C 2.494 180.218 177.584 0.233 0.000 1.181 87 A CA 1.103 53.245 52.037 0.175 0.000 0.623 87 A CB -0.614 18.486 19.000 0.166 0.000 0.818 87 A HN 0.117 nan 8.150 nan 0.000 0.443 88 V N -0.139 119.864 119.914 0.147 0.000 2.343 88 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 88 V C 3.061 179.221 176.094 0.109 0.000 1.051 88 V CA 1.948 64.318 62.300 0.116 0.000 1.036 88 V CB -1.212 30.659 31.823 0.080 0.000 0.654 88 V HN 0.618 nan 8.190 nan 0.000 0.451 89 A N -0.341 122.539 122.820 0.100 0.000 1.877 89 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 89 A C 2.296 179.934 177.584 0.090 0.000 1.186 89 A CA 2.065 54.153 52.037 0.085 0.000 0.620 89 A CB -0.549 18.495 19.000 0.073 0.000 0.822 89 A HN 0.646 nan 8.150 nan 0.000 0.443 90 E N -0.071 120.203 120.200 0.124 0.000 2.058 90 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 90 E C 2.139 178.840 176.600 0.167 0.000 0.997 90 E CA 1.215 57.701 56.400 0.144 0.000 0.801 90 E CB -0.298 29.512 29.700 0.183 0.000 0.746 90 E HN 0.515 nan 8.360 nan 0.000 0.450 91 A N 0.627 123.582 122.820 0.225 0.000 1.877 91 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 91 A C 2.454 180.103 177.584 0.108 0.000 1.186 91 A CA 1.558 53.633 52.037 0.064 0.000 0.620 91 A CB -0.815 18.123 19.000 -0.103 0.000 0.822 91 A HN 0.244 nan 8.150 nan 0.000 0.443 92 V N 0.084 120.051 119.914 0.088 0.000 2.392 92 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 92 V C 2.682 178.799 176.094 0.038 0.000 1.059 92 V CA 2.421 64.765 62.300 0.072 0.000 1.051 92 V CB -0.797 31.059 31.823 0.055 0.000 0.658 92 V HN 0.681 nan 8.190 nan 0.000 0.455 93 R N 0.141 120.648 120.500 0.011 0.000 2.057 93 R HA -0.184 4.156 4.340 -0.000 0.000 0.229 93 R C 2.498 178.745 176.300 -0.089 0.000 1.136 93 R CA 1.753 57.841 56.100 -0.020 0.000 0.952 93 R CB -0.286 30.008 30.300 -0.010 0.000 0.848 93 R HN 0.356 nan 8.270 nan 0.000 0.430 94 R N 0.115 120.500 120.500 -0.191 0.000 2.091 94 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 94 R C 1.235 177.201 176.300 -0.557 0.000 1.136 94 R CA 1.822 57.664 56.100 -0.430 0.000 0.959 94 R CB -0.503 29.401 30.300 -0.658 0.000 0.856 94 R HN 0.289 nan 8.270 nan 0.000 0.437 95 F N -0.166 119.770 119.950 -0.024 0.000 2.693 95 F HA 0.399 4.926 4.527 -0.000 0.000 0.303 95 F C 1.244 177.026 175.800 -0.030 0.000 1.097 95 F CA 0.054 58.032 58.000 -0.037 0.000 1.330 95 F CB 0.168 39.124 39.000 -0.073 0.000 1.067 95 F HN 0.248 nan 8.300 nan 0.000 0.565 96 G N 1.461 110.299 108.800 0.063 0.000 2.371 96 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.299 96 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.299 96 G C -0.063 174.866 174.900 0.048 0.000 1.014 96 G CA 0.064 45.189 45.100 0.042 0.000 1.097 96 G HN 0.163 nan 8.290 nan 0.000 0.512 97 V N 1.107 121.055 119.914 0.057 0.000 2.397 97 V HA 0.518 4.638 4.120 -0.000 0.000 0.262 97 V C 0.906 177.006 176.094 0.010 0.000 1.047 97 V CA 0.358 62.677 62.300 0.031 0.000 1.003 97 V CB 0.149 31.994 31.823 0.036 0.000 1.037 97 V HN 0.619 nan 8.190 nan 0.000 0.480 98 R N 5.103 125.602 120.500 -0.002 0.000 2.663 98 R HA 0.460 4.800 4.340 -0.000 0.000 0.267 98 R C -2.958 173.336 176.300 -0.010 0.000 1.038 98 R CA -1.570 54.526 56.100 -0.006 0.000 0.886 98 R CB 2.470 32.770 30.300 0.000 0.000 1.249 98 R HN 0.380 nan 8.270 nan 0.000 0.463 99 P HA 0.158 nan 4.420 nan 0.000 0.275 99 P C -1.164 176.121 177.300 -0.025 0.000 1.228 99 P CA -0.482 62.607 63.100 -0.017 0.000 0.786 99 P CB 0.994 32.682 31.700 -0.019 0.000 0.927 100 L N 3.624 124.832 121.223 -0.026 0.000 2.313 100 L HA 0.358 4.698 4.340 -0.000 0.000 0.283 100 L C -0.792 176.051 176.870 -0.046 0.000 1.013 100 L CA -0.673 54.151 54.840 -0.028 0.000 0.816 100 L CB 1.780 43.829 42.059 -0.017 0.000 1.236 100 L HN 0.070 nan 8.230 nan 0.000 0.419 101 V N 6.195 126.084 119.914 -0.042 0.000 2.311 101 V HA 0.344 4.464 4.120 -0.000 0.000 0.275 101 V C -0.246 175.813 176.094 -0.057 0.000 1.022 101 V CA -0.647 61.618 62.300 -0.059 0.000 0.830 101 V CB 1.404 33.199 31.823 -0.047 0.000 1.012 101 V HN 0.503 nan 8.190 nan 0.000 0.452 102 V N 4.211 124.067 119.914 -0.096 0.000 2.348 102 V HA 0.280 4.400 4.120 -0.000 0.000 0.270 102 V C 0.009 176.057 176.094 -0.076 0.000 1.037 102 V CA -0.330 61.921 62.300 -0.080 0.000 0.872 102 V CB 1.428 33.175 31.823 -0.127 0.000 1.002 102 V HN 0.835 nan 8.190 nan 0.000 0.464 103 D N 7.399 127.783 120.400 -0.027 0.000 2.396 103 D HA 0.329 4.969 4.640 -0.000 0.000 0.225 103 D C -1.446 174.871 176.300 0.029 0.000 1.121 103 D CA -2.148 51.843 54.000 -0.014 0.000 0.853 103 D CB 2.122 42.909 40.800 -0.021 0.000 1.043 103 D HN 0.174 nan 8.370 nan 0.000 0.500 104 P HA -0.239 nan 4.420 nan 0.000 0.219 104 P C 0.258 177.600 177.300 0.070 0.000 1.159 104 P CA 1.106 64.275 63.100 0.115 0.000 0.944 104 P CB 0.143 31.921 31.700 0.130 0.000 0.792 105 V N -2.886 117.054 119.914 0.043 0.000 5.726 105 V HA -0.277 3.843 4.120 -0.000 0.000 0.260 105 V C 0.782 176.896 176.094 0.033 0.000 0.657 105 V CA 0.784 63.101 62.300 0.029 0.000 0.584 105 V CB -2.417 29.416 31.823 0.018 0.000 0.241 105 V HN 0.200 nan 8.190 nan 0.000 0.652 117 K N 0.744 121.136 120.400 -0.013 0.000 2.026 117 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 117 K C 1.503 178.088 176.600 -0.024 0.000 1.048 117 K CA 2.630 58.906 56.287 -0.018 0.000 0.929 117 K CB -0.117 32.373 32.500 -0.016 0.000 0.713 117 K HN 0.777 nan 8.250 nan 0.000 0.439 118 E N -0.461 119.728 120.200 -0.020 0.000 2.077 118 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 118 E C 1.981 178.567 176.600 -0.023 0.000 0.989 118 E CA 1.096 57.484 56.400 -0.021 0.000 0.800 118 E CB -0.224 29.466 29.700 -0.015 0.000 0.746 118 E HN 0.404 nan 8.360 nan 0.000 0.452 119 A N 1.674 124.482 122.820 -0.018 0.000 1.902 119 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 119 A C 2.437 180.003 177.584 -0.029 0.000 1.181 119 A CA 1.685 53.713 52.037 -0.015 0.000 0.623 119 A CB -0.677 18.319 19.000 -0.006 0.000 0.818 119 A HN 0.294 nan 8.150 nan 0.000 0.443 120 A N -0.210 122.587 122.820 -0.040 0.000 1.933 120 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 120 A C 2.477 179.995 177.584 -0.110 0.000 1.175 120 A CA 2.066 54.061 52.037 -0.070 0.000 0.628 120 A CB -0.922 18.042 19.000 -0.061 0.000 0.814 120 A HN 1.020 nan 8.150 nan 0.000 0.444 121 A N -0.108 122.664 122.820 -0.080 0.000 1.873 121 A HA 0.188 4.508 4.320 -0.000 0.000 0.215 121 A C 2.525 180.059 177.584 -0.084 0.000 1.186 121 A CA 2.031 54.017 52.037 -0.085 0.000 0.616 121 A CB -1.068 17.899 19.000 -0.055 0.000 0.823 121 A HN 1.047 nan 8.150 nan 0.000 0.442 122 A N -0.431 122.356 122.820 -0.054 0.000 1.902 122 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 122 A C 2.141 179.703 177.584 -0.037 0.000 1.181 122 A CA 1.775 53.793 52.037 -0.033 0.000 0.623 122 A CB -0.686 18.307 19.000 -0.011 0.000 0.818 122 A HN 0.722 nan 8.150 nan 0.000 0.443 123 L N -0.012 121.177 121.223 -0.056 0.000 1.970 123 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 123 L C 2.247 179.010 176.870 -0.178 0.000 1.071 123 L CA 2.598 57.410 54.840 -0.046 0.000 0.751 123 L CB -0.629 41.399 42.059 -0.051 0.000 0.889 123 L HN 0.379 nan 8.230 nan 0.000 0.432 124 K N -0.527 119.620 120.400 -0.422 0.000 2.026 124 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 124 K C 1.982 178.451 176.600 -0.218 0.000 1.048 124 K CA 2.015 57.922 56.287 -0.632 0.000 0.929 124 K CB -0.237 31.950 32.500 -0.522 0.000 0.713 124 K HN 0.503 nan 8.250 nan 0.000 0.439 125 E N -0.020 120.110 120.200 -0.117 0.000 2.076 125 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 125 E C 2.149 178.755 176.600 0.011 0.000 0.979 125 E CA 0.633 57.010 56.400 -0.038 0.000 0.807 125 E CB 0.196 29.874 29.700 -0.036 0.000 0.761 125 E HN 0.133 nan 8.360 nan 0.000 0.454 126 R N 0.094 120.605 120.500 0.018 0.000 2.105 126 R HA 0.071 4.411 4.340 -0.000 0.000 0.214 126 R C 2.198 178.547 176.300 0.082 0.000 1.091 126 R CA 0.458 56.585 56.100 0.044 0.000 1.007 126 R CB -0.540 29.782 30.300 0.036 0.000 0.912 126 R HN 0.140 nan 8.270 nan 0.000 0.450 127 L N -0.328 120.968 121.223 0.122 0.000 2.221 127 L HA 0.163 4.503 4.340 -0.000 0.000 0.202 127 L C 1.841 178.863 176.870 0.254 0.000 1.074 127 L CA 1.123 56.066 54.840 0.173 0.000 0.795 127 L CB -0.520 41.649 42.059 0.184 0.000 0.960 127 L HN -0.118 nan 8.230 nan 0.000 0.458 128 F N 0.922 120.877 119.950 0.010 0.000 2.154 128 F HA -0.124 4.403 4.527 -0.000 0.000 0.301 128 F C -0.420 175.385 175.800 0.008 0.000 1.087 128 F CA 1.284 59.289 58.000 0.008 0.000 1.274 128 F CB -2.137 36.868 39.000 0.008 0.000 1.009 128 F HN 0.191 nan 8.300 nan 0.000 0.485 129 P HA -0.106 nan 4.420 nan 0.000 0.225 129 P C 1.392 178.726 177.300 0.057 0.000 1.148 129 P CA 1.307 64.467 63.100 0.100 0.000 0.779 129 P CB -0.048 31.700 31.700 0.081 0.000 0.780 130 L N -2.651 118.607 121.223 0.057 0.000 2.607 130 L HA 0.257 4.597 4.340 -0.000 0.000 0.228 130 L C 1.035 177.907 176.870 0.004 0.000 1.123 130 L CA -0.464 54.394 54.840 0.030 0.000 0.890 130 L CB -0.339 41.743 42.059 0.039 0.000 1.103 130 L HN -0.152 nan 8.230 nan 0.000 0.468 131 A N -0.106 122.701 122.820 -0.022 0.000 2.354 131 A HA 0.175 4.495 4.320 -0.000 0.000 0.269 131 A C 0.529 178.070 177.584 -0.071 0.000 1.109 131 A CA -0.359 51.633 52.037 -0.075 0.000 0.800 131 A CB 0.375 19.264 19.000 -0.185 0.000 1.045 131 A HN 0.157 nan 8.150 nan 0.000 0.489 132 D N -0.015 120.346 120.400 -0.065 0.000 2.327 132 D HA 0.152 4.792 4.640 -0.000 0.000 0.205 132 D C -0.413 175.845 176.300 -0.070 0.000 0.989 132 D CA 0.936 54.905 54.000 -0.051 0.000 0.873 132 D CB 0.412 41.190 40.800 -0.037 0.000 0.955 132 D HN 0.345 nan 8.370 nan 0.000 0.515 133 L N 0.537 121.698 121.223 -0.104 0.000 2.592 133 L HA 0.224 4.564 4.340 -0.000 0.000 0.258 133 L C -1.561 175.194 176.870 -0.190 0.000 0.926 133 L CA -0.857 53.910 54.840 -0.123 0.000 0.885 133 L CB 2.133 44.138 42.059 -0.089 0.000 1.380 133 L HN -0.210 nan 8.230 nan 0.000 0.415 134 V N 0.595 120.367 119.914 -0.236 0.000 2.555 134 V HA 0.836 4.956 4.120 -0.000 0.000 0.302 134 V C 0.075 176.070 176.094 -0.165 0.000 1.038 134 V CA 0.281 62.391 62.300 -0.316 0.000 0.887 134 V CB 1.462 32.908 31.823 -0.628 0.000 0.991 134 V HN 0.912 nan 8.190 nan 0.000 0.434 135 T N 1.783 116.269 114.554 -0.114 0.000 3.377 135 T HA 0.476 4.826 4.350 -0.000 0.000 0.270 135 T C -2.185 172.501 174.700 -0.024 0.000 1.586 135 T CA -1.418 60.643 62.100 -0.065 0.000 1.487 135 T CB 0.448 69.276 68.868 -0.067 0.000 0.994 135 T HN 0.721 nan 8.240 nan 0.000 0.689 136 P HA 0.282 nan 4.420 nan 0.000 0.281 136 P C -0.524 176.792 177.300 0.027 0.000 1.249 136 P CA -0.445 62.679 63.100 0.041 0.000 0.810 136 P CB 1.010 32.764 31.700 0.089 0.000 1.008 137 N N 1.050 119.767 118.700 0.027 0.000 2.447 137 N HA 0.205 4.945 4.740 -0.000 0.000 0.271 137 N C 1.286 176.815 175.510 0.031 0.000 1.226 137 N CA -0.774 52.289 53.050 0.021 0.000 0.980 137 N CB 0.445 38.940 38.487 0.013 0.000 1.206 137 N HN 0.295 nan 8.380 nan 0.000 0.558 138 R N -0.757 119.761 120.500 0.030 0.000 2.096 138 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 138 R C 1.290 177.610 176.300 0.033 0.000 1.139 138 R CA 1.611 57.733 56.100 0.035 0.000 0.952 138 R CB -0.515 29.806 30.300 0.035 0.000 0.854 138 R HN 0.585 nan 8.270 nan 0.000 0.436 139 L N 1.030 122.269 121.223 0.026 0.000 1.970 139 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 139 L C 2.292 179.179 176.870 0.028 0.000 1.071 139 L CA 2.021 56.875 54.840 0.024 0.000 0.751 139 L CB -0.914 41.156 42.059 0.018 0.000 0.889 139 L HN 0.232 nan 8.230 nan 0.000 0.432 140 E N -0.422 119.797 120.200 0.032 0.000 2.097 140 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 140 E C 2.265 178.896 176.600 0.051 0.000 1.000 140 E CA 1.272 57.697 56.400 0.042 0.000 0.804 140 E CB -0.331 29.400 29.700 0.052 0.000 0.740 140 E HN 0.528 nan 8.360 nan 0.000 0.454 141 A N 1.368 124.221 122.820 0.055 0.000 1.883 141 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 141 A C 1.965 179.576 177.584 0.045 0.000 1.186 141 A CA 1.709 53.783 52.037 0.062 0.000 0.624 141 A CB -0.476 18.558 19.000 0.058 0.000 0.822 141 A HN 0.192 nan 8.150 nan 0.000 0.444 142 E N -0.392 119.829 120.200 0.035 0.000 2.077 142 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 142 E C 2.361 178.971 176.600 0.018 0.000 0.989 142 E CA 0.919 57.334 56.400 0.026 0.000 0.800 142 E CB -0.300 29.414 29.700 0.023 0.000 0.746 142 E HN 0.626 nan 8.360 nan 0.000 0.452 143 A N 1.337 124.167 122.820 0.017 0.000 1.858 143 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 143 A C 2.222 179.804 177.584 -0.004 0.000 1.190 143 A CA 1.175 53.216 52.037 0.007 0.000 0.617 143 A CB -0.758 18.247 19.000 0.008 0.000 0.827 143 A HN 0.124 nan 8.150 nan 0.000 0.443 144 L N -0.855 120.368 121.223 -0.000 0.000 2.012 144 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 144 L C 2.547 179.402 176.870 -0.024 0.000 1.073 144 L CA 1.325 56.148 54.840 -0.028 0.000 0.748 144 L CB -0.530 41.525 42.059 -0.006 0.000 0.891 144 L HN 0.366 nan 8.230 nan 0.000 0.431 145 L N -1.438 119.788 121.223 0.004 0.000 2.209 145 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 145 L C 1.899 178.770 176.870 0.002 0.000 1.094 145 L CA 0.808 55.652 54.840 0.007 0.000 0.790 145 L CB -0.447 41.626 42.059 0.023 0.000 0.932 145 L HN 0.531 nan 8.230 nan 0.000 0.447 146 G N 0.633 109.434 108.800 0.003 0.000 2.454 146 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.225 146 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.225 146 G C 0.606 175.510 174.900 0.007 0.000 1.138 146 G CA 0.247 45.348 45.100 0.001 0.000 0.667 146 G HN 0.461 nan 8.290 nan 0.000 0.512 147 R N 2.119 122.625 120.500 0.010 0.000 2.784 147 R HA 0.504 4.844 4.340 -0.000 0.000 0.266 147 R C -2.385 173.925 176.300 0.016 0.000 1.044 147 R CA -0.407 55.700 56.100 0.013 0.000 1.151 147 R CB 0.233 30.542 30.300 0.014 0.000 1.037 147 R HN 0.334 nan 8.270 nan 0.000 0.478 148 P HA 0.310 nan 4.420 nan 0.000 0.290 148 P C -0.808 176.507 177.300 0.025 0.000 1.275 148 P CA -0.507 62.605 63.100 0.020 0.000 0.841 148 P CB 1.268 32.978 31.700 0.018 0.000 1.042 149 I N 3.356 123.944 120.570 0.031 0.000 2.447 149 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 149 I C 1.217 177.363 176.117 0.048 0.000 1.023 149 I CA -0.586 60.737 61.300 0.039 0.000 1.083 149 I CB 2.176 40.203 38.000 0.043 0.000 1.245 149 I HN 0.411 nan 8.210 nan 0.000 0.434 150 R N 2.256 122.791 120.500 0.058 0.000 2.504 150 R HA 0.226 4.566 4.340 -0.000 0.000 0.341 150 R C -0.265 176.106 176.300 0.118 0.000 0.905 150 R CA -0.237 55.908 56.100 0.076 0.000 1.133 150 R CB 0.665 30.996 30.300 0.053 0.000 1.704 150 R HN 0.597 nan 8.270 nan 0.000 0.503 151 T N -2.830 111.779 114.554 0.092 0.000 2.883 151 T HA 0.333 4.683 4.350 -0.000 0.000 0.301 151 T C 0.677 175.340 174.700 -0.062 0.000 1.158 151 T CA -0.991 61.131 62.100 0.037 0.000 1.007 151 T CB 2.379 71.235 68.868 -0.020 0.000 1.186 151 T HN 0.044 nan 8.240 nan 0.000 0.499 152 L N 0.901 121.902 121.223 -0.370 0.000 1.989 152 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 152 L C 2.507 179.307 176.870 -0.117 0.000 1.071 152 L CA 1.523 56.190 54.840 -0.288 0.000 0.749 152 L CB -0.295 41.481 42.059 -0.471 0.000 0.890 152 L HN 0.650 nan 8.230 nan 0.000 0.431 153 K N -0.098 120.232 120.400 -0.117 0.000 2.063 153 K HA -0.279 4.041 4.320 -0.000 0.000 0.208 153 K C 1.929 178.512 176.600 -0.028 0.000 1.048 153 K CA 1.884 58.137 56.287 -0.058 0.000 0.928 153 K CB -0.353 32.116 32.500 -0.052 0.000 0.713 153 K HN 0.508 nan 8.250 nan 0.000 0.442 154 E N 0.152 120.339 120.200 -0.022 0.000 2.204 154 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 154 E C 1.771 178.380 176.600 0.014 0.000 0.989 154 E CA 0.778 57.178 56.400 0.001 0.000 0.824 154 E CB 0.082 29.788 29.700 0.010 0.000 0.756 154 E HN 0.268 nan 8.360 nan 0.000 0.477 155 A N 1.130 123.960 122.820 0.016 0.000 1.897 155 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 155 A C 1.893 179.495 177.584 0.030 0.000 1.181 155 A CA 1.311 53.368 52.037 0.035 0.000 0.620 155 A CB -0.374 18.658 19.000 0.054 0.000 0.821 155 A HN 0.269 nan 8.150 nan 0.000 0.443 156 E N -0.025 120.185 120.200 0.016 0.000 2.110 156 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 156 E C 1.927 178.539 176.600 0.019 0.000 0.988 156 E CA 1.341 57.751 56.400 0.018 0.000 0.804 156 E CB -0.210 29.493 29.700 0.004 0.000 0.745 156 E HN 0.726 nan 8.360 nan 0.000 0.458 157 E N 0.731 120.940 120.200 0.015 0.000 2.106 157 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 157 E C 2.132 178.746 176.600 0.025 0.000 0.984 157 E CA 0.805 57.214 56.400 0.016 0.000 0.806 157 E CB -0.111 29.596 29.700 0.012 0.000 0.750 157 E HN 0.206 nan 8.360 nan 0.000 0.458 158 A N 1.886 124.723 122.820 0.029 0.000 1.858 158 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 158 A C 2.470 180.081 177.584 0.045 0.000 1.190 158 A CA 1.857 53.917 52.037 0.038 0.000 0.617 158 A CB -0.843 18.181 19.000 0.041 0.000 0.827 158 A HN 0.294 nan 8.150 nan 0.000 0.443 159 A N -0.128 122.718 122.820 0.044 0.000 1.873 159 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 159 A C 2.123 179.733 177.584 0.043 0.000 1.193 159 A CA 2.121 54.185 52.037 0.046 0.000 0.629 159 A CB -0.586 18.440 19.000 0.044 0.000 0.826 159 A HN 0.566 nan 8.150 nan 0.000 0.447 160 K N -0.526 119.895 120.400 0.036 0.000 2.097 160 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 160 K C 2.290 178.912 176.600 0.038 0.000 1.049 160 K CA 1.044 57.350 56.287 0.032 0.000 0.933 160 K CB -0.329 32.186 32.500 0.024 0.000 0.717 160 K HN 0.479 nan 8.250 nan 0.000 0.442 161 A N 1.428 124.272 122.820 0.040 0.000 1.902 161 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 161 A C 2.094 179.716 177.584 0.064 0.000 1.181 161 A CA 1.220 53.283 52.037 0.044 0.000 0.623 161 A CB -0.584 18.439 19.000 0.039 0.000 0.818 161 A HN 0.159 nan 8.150 nan 0.000 0.443 162 L N -1.084 120.189 121.223 0.083 0.000 2.141 162 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 162 L C 2.460 179.406 176.870 0.127 0.000 1.094 162 L CA 0.722 55.643 54.840 0.136 0.000 0.763 162 L CB -0.445 41.709 42.059 0.157 0.000 0.908 162 L HN 0.416 nan 8.230 nan 0.000 0.437 163 L N 0.369 121.637 121.223 0.074 0.000 2.131 163 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 163 L C 2.498 179.404 176.870 0.060 0.000 1.092 163 L CA 1.784 56.655 54.840 0.052 0.000 0.759 163 L CB -0.567 41.513 42.059 0.034 0.000 0.903 163 L HN 0.154 nan 8.230 nan 0.000 0.435 164 A N -1.264 121.593 122.820 0.061 0.000 2.209 164 A HA -0.017 4.303 4.320 -0.000 0.000 0.212 164 A C 2.055 179.679 177.584 0.067 0.000 1.158 164 A CA 0.875 52.944 52.037 0.053 0.000 0.742 164 A CB -0.707 18.317 19.000 0.041 0.000 0.790 164 A HN 0.482 nan 8.150 nan 0.000 0.472 165 L N -1.852 119.435 121.223 0.106 0.000 2.554 165 L HA 0.158 4.498 4.340 -0.000 0.000 0.226 165 L C 1.832 178.789 176.870 0.145 0.000 1.137 165 L CA 0.742 55.662 54.840 0.133 0.000 0.863 165 L CB 0.013 42.202 42.059 0.217 0.000 0.985 165 L HN 0.574 nan 8.230 nan 0.000 0.451 166 G N -1.151 107.717 108.800 0.112 0.000 2.617 166 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.197 166 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.197 166 G C -2.171 172.763 174.900 0.056 0.000 1.017 166 G CA -0.417 44.735 45.100 0.086 0.000 0.713 166 G HN 0.162 nan 8.290 nan 0.000 0.481 167 P HA 0.251 nan 4.420 nan 0.000 0.269 167 P C 0.188 177.473 177.300 -0.025 0.000 1.209 167 P CA 0.264 63.338 63.100 -0.044 0.000 0.776 167 P CB 0.903 32.503 31.700 -0.167 0.000 0.876 168 K N 0.718 121.099 120.400 -0.032 0.000 2.486 168 K HA 0.270 4.590 4.320 -0.000 0.000 0.194 168 K C 0.708 177.298 176.600 -0.017 0.000 1.033 168 K CA 0.452 56.729 56.287 -0.016 0.000 1.004 168 K CB 0.189 32.680 32.500 -0.014 0.000 0.798 168 K HN 0.578 nan 8.250 nan 0.000 0.495 169 A N 0.179 122.978 122.820 -0.035 0.000 2.599 169 A HA 0.523 4.843 4.320 -0.000 0.000 0.294 169 A C -1.588 175.966 177.584 -0.050 0.000 1.055 169 A CA -0.734 51.288 52.037 -0.026 0.000 0.683 169 A CB 1.578 20.569 19.000 -0.016 0.000 1.278 169 A HN -0.106 nan 8.150 nan 0.000 0.412 170 V N 1.397 121.296 119.914 -0.024 0.000 2.623 170 V HA 0.575 4.695 4.120 -0.000 0.000 0.304 170 V C -1.185 174.905 176.094 -0.006 0.000 1.054 170 V CA -0.357 61.924 62.300 -0.033 0.000 0.882 170 V CB 1.618 33.437 31.823 -0.008 0.000 1.002 170 V HN 0.960 nan 8.190 nan 0.000 0.424 171 L N 6.102 127.308 121.223 -0.029 0.000 2.313 171 L HA 0.573 4.913 4.340 -0.000 0.000 0.273 171 L C -0.696 176.168 176.870 -0.008 0.000 1.028 171 L CA 0.065 54.893 54.840 -0.021 0.000 0.871 171 L CB 0.964 42.977 42.059 -0.077 0.000 1.242 171 L HN 0.682 nan 8.230 nan 0.000 0.434 172 L N 5.421 126.659 121.223 0.024 0.000 2.261 172 L HA 0.384 4.724 4.340 -0.000 0.000 0.289 172 L C -0.117 176.774 176.870 0.034 0.000 1.059 172 L CA -0.382 54.477 54.840 0.033 0.000 0.816 172 L CB 0.207 42.294 42.059 0.048 0.000 1.191 172 L HN 0.606 nan 8.230 nan 0.000 0.431 173 K N 3.647 124.058 120.400 0.018 0.000 2.270 173 K HA 0.326 4.646 4.320 -0.000 0.000 0.276 173 K C 0.893 177.511 176.600 0.028 0.000 1.023 173 K CA 0.287 56.582 56.287 0.015 0.000 0.955 173 K CB 0.878 33.374 32.500 -0.006 0.000 0.975 173 K HN 0.829 nan 8.250 nan 0.000 0.471 174 G N 2.028 110.848 108.800 0.033 0.000 2.283 174 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.280 174 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.280 174 G C 0.901 175.834 174.900 0.055 0.000 1.029 174 G CA 0.401 45.521 45.100 0.034 0.000 0.840 174 G HN 0.896 nan 8.290 nan 0.000 0.505 175 G N -0.738 108.109 108.800 0.078 0.000 2.442 175 G HA2 0.098 4.058 3.960 -0.000 0.000 0.219 175 G HA3 0.098 4.058 3.960 -0.000 0.000 0.219 175 G C 0.649 175.646 174.900 0.161 0.000 1.141 175 G CA 1.495 46.655 45.100 0.100 0.000 0.763 175 G HN 1.162 nan 8.290 nan 0.000 0.554 176 H N -1.065 118.023 119.070 0.030 0.000 2.947 176 H HA 0.532 5.088 4.556 -0.000 0.000 0.354 176 H C -0.214 175.129 175.328 0.025 0.000 1.085 176 H CA -1.139 54.924 56.048 0.026 0.000 1.253 176 H CB 1.092 30.869 29.762 0.025 0.000 1.757 176 H HN 0.153 nan 8.280 nan 0.000 0.523 182 A N 2.818 125.642 122.820 0.007 0.000 2.249 182 A HA 0.593 4.913 4.320 -0.000 0.000 0.314 182 A C -0.076 177.535 177.584 0.046 0.000 1.290 182 A CA -0.435 51.608 52.037 0.010 0.000 0.893 182 A CB 0.458 19.462 19.000 0.007 0.000 1.165 182 A HN 0.213 nan 8.150 nan 0.000 0.530 183 V N 0.452 120.407 119.914 0.068 0.000 2.513 183 V HA 0.683 4.803 4.120 -0.000 0.000 0.299 183 V C -1.020 175.145 176.094 0.118 0.000 1.035 183 V CA -0.923 61.442 62.300 0.109 0.000 0.889 183 V CB 1.704 33.604 31.823 0.129 0.000 0.988 183 V HN 0.686 nan 8.190 nan 0.000 0.440 184 D N 4.427 124.917 120.400 0.149 0.000 2.198 184 D HA 0.633 5.273 4.640 -0.000 0.000 0.247 184 D C -0.518 175.908 176.300 0.210 0.000 1.010 184 D CA -0.139 53.943 54.000 0.137 0.000 0.880 184 D CB 2.555 43.399 40.800 0.072 0.000 1.209 184 D HN 0.591 nan 8.370 nan 0.000 0.451 185 L N 1.593 122.909 121.223 0.154 0.000 2.313 185 L HA 0.390 4.730 4.340 -0.000 0.000 0.283 185 L C -0.597 176.371 176.870 0.163 0.000 1.013 185 L CA -1.052 53.884 54.840 0.160 0.000 0.816 185 L CB 1.575 43.691 42.059 0.096 0.000 1.236 185 L HN 0.075 nan 8.230 nan 0.000 0.419 186 L N 3.962 125.323 121.223 0.230 0.000 2.277 186 L HA 0.702 5.042 4.340 -0.000 0.000 0.284 186 L C -0.135 176.806 176.870 0.117 0.000 1.028 186 L CA -0.120 54.841 54.840 0.202 0.000 0.835 186 L CB 1.094 43.397 42.059 0.407 0.000 1.215 186 L HN 0.648 nan 8.230 nan 0.000 0.425 187 A N 3.450 126.312 122.820 0.071 0.000 2.304 187 A HA 0.830 5.150 4.320 -0.000 0.000 0.323 187 A C -0.038 177.566 177.584 0.033 0.000 1.195 187 A CA 0.088 52.152 52.037 0.046 0.000 0.826 187 A CB 0.792 19.815 19.000 0.038 0.000 1.184 187 A HN 0.769 nan 8.150 nan 0.000 0.496 188 T N -0.956 113.615 114.554 0.029 0.000 2.864 188 T HA 0.500 4.850 4.350 -0.000 0.000 0.289 188 T C 0.907 175.617 174.700 0.017 0.000 1.082 188 T CA -0.509 61.603 62.100 0.021 0.000 1.009 188 T CB 1.223 70.104 68.868 0.022 0.000 1.234 188 T HN 0.712 nan 8.240 nan 0.000 0.526 189 R N 0.390 120.898 120.500 0.013 0.000 2.200 189 R HA 0.145 4.485 4.340 -0.000 0.000 0.234 189 R C 2.033 178.339 176.300 0.010 0.000 1.127 189 R CA 1.855 57.963 56.100 0.012 0.000 0.989 189 R CB -1.318 28.989 30.300 0.011 0.000 0.869 189 R HN 0.709 nan 8.270 nan 0.000 0.459 190 G N -0.761 108.045 108.800 0.010 0.000 2.408 190 G HA2 0.344 4.304 3.960 -0.000 0.000 0.215 190 G HA3 0.344 4.304 3.960 -0.000 0.000 0.215 190 G C 0.503 175.407 174.900 0.006 0.000 1.156 190 G CA 0.445 45.549 45.100 0.007 0.000 0.793 190 G HN 0.759 nan 8.290 nan 0.000 0.535 191 G N -2.035 106.770 108.800 0.009 0.000 2.317 191 G HA2 0.406 4.366 3.960 -0.000 0.000 0.293 191 G HA3 0.406 4.366 3.960 -0.000 0.000 0.293 191 G C -2.005 172.902 174.900 0.012 0.000 1.287 191 G CA -0.182 44.922 45.100 0.006 0.000 0.850 191 G HN 0.509 nan 8.290 nan 0.000 0.515 192 V N 0.828 120.746 119.914 0.007 0.000 2.513 192 V HA 0.717 4.837 4.120 -0.000 0.000 0.299 192 V C 0.146 176.238 176.094 -0.004 0.000 1.035 192 V CA -0.580 61.729 62.300 0.015 0.000 0.889 192 V CB 1.223 33.056 31.823 0.015 0.000 0.988 192 V HN 0.662 nan 8.190 nan 0.000 0.440 193 L N 4.317 125.542 121.223 0.004 0.000 2.319 193 L HA 0.735 5.075 4.340 -0.000 0.000 0.267 193 L C -0.295 176.536 176.870 -0.065 0.000 1.011 193 L CA -0.956 53.836 54.840 -0.080 0.000 0.818 193 L CB 2.140 44.108 42.059 -0.152 0.000 1.316 193 L HN 0.511 nan 8.230 nan 0.000 0.432 194 R N 1.068 121.462 120.500 -0.177 0.000 2.513 194 R HA 0.595 4.935 4.340 -0.000 0.000 0.301 194 R C -1.649 174.534 176.300 -0.196 0.000 0.968 194 R CA -0.478 55.579 56.100 -0.072 0.000 0.872 194 R CB 1.992 32.276 30.300 -0.026 0.000 1.177 194 R HN 0.290 nan 8.270 nan 0.000 0.444 195 F N 0.448 120.410 119.950 0.022 0.000 2.469 195 F HA 0.382 4.909 4.527 -0.000 0.000 0.332 195 F C 0.635 176.449 175.800 0.023 0.000 1.103 195 F CA -0.577 57.436 58.000 0.021 0.000 0.979 195 F CB 2.260 41.272 39.000 0.020 0.000 1.137 195 F HN 0.278 nan 8.300 nan 0.000 0.463 196 S N 2.206 118.016 115.700 0.183 0.000 2.454 196 S HA 0.898 5.368 4.470 -0.000 0.000 0.306 196 S C -0.860 173.804 174.600 0.106 0.000 1.100 196 S CA -0.364 57.906 58.200 0.116 0.000 1.087 196 S CB 0.876 64.117 63.200 0.069 0.000 1.019 196 S HN 0.845 nan 8.310 nan 0.000 0.480 197 A N 5.262 128.128 122.820 0.076 0.000 2.449 197 A HA 0.785 5.105 4.320 -0.000 0.000 0.302 197 A C -3.047 174.553 177.584 0.025 0.000 1.048 197 A CA -1.763 50.305 52.037 0.051 0.000 0.708 197 A CB 0.956 19.982 19.000 0.044 0.000 1.274 197 A HN 0.620 nan 8.150 nan 0.000 0.410 198 P HA 0.172 nan 4.420 nan 0.000 0.262 198 P C -0.121 177.168 177.300 -0.018 0.000 1.199 198 P CA 0.061 63.157 63.100 -0.006 0.000 0.763 198 P CB 0.323 32.013 31.700 -0.018 0.000 0.790 199 R N 4.567 125.060 120.500 -0.012 0.000 4.113 199 R HA 0.103 4.443 4.340 -0.000 0.000 0.179 199 R C -0.365 175.915 176.300 -0.032 0.000 1.781 199 R CA -0.177 55.918 56.100 -0.009 0.000 1.402 199 R CB -1.429 28.875 30.300 0.008 0.000 1.375 199 R HN 0.255 nan 8.270 nan 0.000 0.786 200 V N 5.032 124.903 119.914 -0.072 0.000 2.485 200 V HA 0.067 4.187 4.120 -0.000 0.000 0.287 200 V C -0.449 175.577 176.094 -0.113 0.000 1.022 200 V CA -0.334 61.871 62.300 -0.158 0.000 1.067 200 V CB -0.208 31.534 31.823 -0.135 0.000 0.967 200 V HN 0.859 nan 8.190 nan 0.000 0.479 201 H N 3.682 122.748 119.070 -0.006 0.000 2.489 201 H HA 0.818 5.374 4.556 0.000 0.000 0.322 201 H C -0.103 175.227 175.328 0.003 0.000 1.091 201 H CA -0.176 55.871 56.048 -0.002 0.000 1.291 201 H CB 1.593 31.356 29.762 0.002 0.000 1.436 201 H HN 0.706 nan 8.280 nan 0.000 0.480 202 T N 1.189 115.844 114.554 0.169 0.000 2.775 202 T HA 0.253 4.603 4.350 -0.000 0.000 0.320 202 T C 0.576 175.349 174.700 0.121 0.000 1.597 202 T CA -0.539 61.639 62.100 0.129 0.000 1.022 202 T CB 0.870 69.772 68.868 0.056 0.000 1.485 202 T HN 0.910 nan 8.240 nan 0.000 0.494 203 R N 1.503 122.081 120.500 0.131 0.000 2.127 203 R HA 0.222 4.562 4.340 -0.000 0.000 0.217 203 R C 0.249 176.696 176.300 0.244 0.000 1.074 203 R CA 0.779 57.007 56.100 0.214 0.000 0.991 203 R CB -0.610 29.770 30.300 0.132 0.000 0.895 203 R HN 0.350 nan 8.270 nan 0.000 0.450 204 N N 1.637 120.413 118.700 0.127 0.000 2.819 204 N HA 0.004 4.744 4.740 -0.000 0.000 0.284 204 N C -0.405 175.141 175.510 0.061 0.000 1.196 204 N CA 0.533 53.643 53.050 0.100 0.000 1.114 204 N CB 1.164 39.679 38.487 0.047 0.000 1.437 204 N HN 0.431 nan 8.380 nan 0.000 0.518 205 T N -3.792 110.804 114.554 0.070 0.000 3.040 205 T HA 0.033 4.383 4.350 -0.000 0.000 0.266 205 T C 0.417 175.132 174.700 0.025 0.000 1.005 205 T CA -0.276 61.820 62.100 -0.006 0.000 0.906 205 T CB -0.331 68.483 68.868 -0.091 0.000 1.082 205 T HN 0.380 nan 8.240 nan 0.000 0.531 206 H N 1.710 120.778 119.070 -0.003 0.000 2.929 206 H HA 0.446 5.002 4.556 -0.000 0.000 0.317 206 H C 1.449 176.784 175.328 0.012 0.000 1.031 206 H CA 0.895 56.951 56.048 0.014 0.000 1.466 206 H CB -0.212 29.586 29.762 0.060 0.000 1.482 206 H HN 0.447 nan 8.280 nan 0.000 0.561 207 G N 3.349 111.907 108.800 -0.403 0.000 2.132 207 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.234 207 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.234 207 G C 1.249 176.071 174.900 -0.130 0.000 0.989 207 G CA 0.592 45.492 45.100 -0.333 0.000 0.676 207 G HN 0.694 nan 8.290 nan 0.000 0.522 208 T N 0.311 114.808 114.554 -0.094 0.000 2.643 208 T HA 0.023 4.373 4.350 -0.000 0.000 0.264 208 T C 2.608 177.276 174.700 -0.052 0.000 1.045 208 T CA 2.411 64.471 62.100 -0.066 0.000 1.155 208 T CB -0.608 68.226 68.868 -0.057 0.000 0.863 208 T HN 0.947 nan 8.240 nan 0.000 0.420 209 G N 0.038 108.807 108.800 -0.052 0.000 2.422 209 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 209 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 209 G C 1.936 176.806 174.900 -0.048 0.000 1.146 209 G CA 1.054 46.128 45.100 -0.043 0.000 0.769 209 G HN 0.536 nan 8.290 nan 0.000 0.547 210 C N 0.429 119.690 119.300 -0.065 0.000 2.432 210 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 210 C C 3.247 178.195 174.990 -0.069 0.000 1.249 210 C CA 1.562 60.532 59.018 -0.080 0.000 1.725 210 C CB -0.989 26.682 27.740 -0.115 0.000 2.028 210 C HN 0.434 nan 8.230 nan 0.000 0.477 211 T N 1.146 115.684 114.554 -0.027 0.000 2.788 211 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 211 T C 1.657 176.392 174.700 0.059 0.000 1.044 211 T CA 1.269 63.401 62.100 0.053 0.000 1.139 211 T CB -0.331 68.627 68.868 0.150 0.000 0.867 211 T HN 0.420 nan 8.240 nan 0.000 0.454 212 L N 1.878 123.109 121.223 0.014 0.000 2.005 212 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 212 L C 2.616 179.466 176.870 -0.033 0.000 1.072 212 L CA 2.140 56.982 54.840 0.003 0.000 0.744 212 L CB -0.865 41.176 42.059 -0.029 0.000 0.895 212 L HN 0.312 nan 8.230 nan 0.000 0.433 213 S N -0.570 115.102 115.700 -0.046 0.000 2.402 213 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 213 S C 2.067 176.642 174.600 -0.042 0.000 1.021 213 S CA 0.768 58.936 58.200 -0.052 0.000 0.974 213 S CB -0.942 62.230 63.200 -0.048 0.000 0.800 213 S HN 0.505 nan 8.310 nan 0.000 0.484 214 A N 1.978 124.764 122.820 -0.057 0.000 1.929 214 A HA 0.426 4.746 4.320 -0.000 0.000 0.216 214 A C 2.509 180.059 177.584 -0.056 0.000 1.176 214 A CA 1.428 53.434 52.037 -0.051 0.000 0.628 214 A CB -1.350 17.504 19.000 -0.243 0.000 0.816 214 A HN 0.800 nan 8.150 nan 0.000 0.444 215 A N -0.010 122.713 122.820 -0.161 0.000 1.930 215 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 215 A C 2.091 179.440 177.584 -0.392 0.000 1.175 215 A CA 1.398 53.160 52.037 -0.460 0.000 0.627 215 A CB -0.562 18.308 19.000 -0.218 0.000 0.815 215 A HN 0.486 nan 8.150 nan 0.000 0.443 216 I N -0.270 120.189 120.570 -0.186 0.000 2.179 216 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 216 I C 2.986 179.025 176.117 -0.130 0.000 1.088 216 I CA 1.054 62.269 61.300 -0.142 0.000 1.357 216 I CB -0.376 37.562 38.000 -0.103 0.000 1.051 216 I HN 0.359 nan 8.210 nan 0.000 0.409 217 A N 0.822 123.590 122.820 -0.085 0.000 1.902 217 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 217 A C 2.553 180.045 177.584 -0.153 0.000 1.181 217 A CA 1.922 53.917 52.037 -0.069 0.000 0.623 217 A CB -0.856 18.168 19.000 0.039 0.000 0.818 217 A HN 0.436 nan 8.150 nan 0.000 0.443 218 A N -0.338 122.371 122.820 -0.186 0.000 1.902 218 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 218 A C 2.177 179.625 177.584 -0.226 0.000 1.181 218 A CA 1.552 53.423 52.037 -0.277 0.000 0.623 218 A CB -0.603 18.176 19.000 -0.368 0.000 0.818 218 A HN 0.475 nan 8.150 nan 0.000 0.443 219 L N -0.696 120.376 121.223 -0.251 0.000 2.093 219 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 219 L C 2.512 179.339 176.870 -0.071 0.000 1.085 219 L CA 0.829 55.602 54.840 -0.111 0.000 0.755 219 L CB -0.457 41.548 42.059 -0.090 0.000 0.904 219 L HN 0.366 nan 8.230 nan 0.000 0.435 220 L N -0.441 120.731 121.223 -0.085 0.000 2.083 220 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 220 L C 2.840 179.679 176.870 -0.052 0.000 1.083 220 L CA 1.072 55.878 54.840 -0.057 0.000 0.752 220 L CB -0.709 41.316 42.059 -0.056 0.000 0.899 220 L HN 0.251 nan 8.230 nan 0.000 0.433 221 A N 0.158 122.931 122.820 -0.078 0.000 1.972 221 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 221 A C 2.101 179.634 177.584 -0.084 0.000 1.169 221 A CA 1.378 53.382 52.037 -0.055 0.000 0.635 221 A CB -0.269 18.666 19.000 -0.108 0.000 0.810 221 A HN 0.364 nan 8.150 nan 0.000 0.446 222 K N -1.310 119.045 120.400 -0.076 0.000 2.444 222 K HA 0.261 4.581 4.320 -0.000 0.000 0.193 222 K C 0.903 177.467 176.600 -0.060 0.000 1.024 222 K CA 0.442 56.687 56.287 -0.071 0.000 1.077 222 K CB 0.032 32.518 32.500 -0.024 0.000 0.833 222 K HN 0.630 nan 8.250 nan 0.000 0.517 223 G N 1.932 110.701 108.800 -0.051 0.000 2.141 223 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.231 223 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.231 223 G C -0.235 174.655 174.900 -0.017 0.000 0.984 223 G CA -0.492 44.587 45.100 -0.035 0.000 0.660 223 G HN 0.092 nan 8.290 nan 0.000 0.525 224 R N 0.517 121.010 120.500 -0.012 0.000 2.490 224 R HA 0.412 4.752 4.340 -0.000 0.000 0.280 224 R C -2.328 173.974 176.300 0.004 0.000 1.077 224 R CA -1.548 54.553 56.100 0.003 0.000 1.065 224 R CB 0.227 30.534 30.300 0.012 0.000 1.003 224 R HN 0.163 nan 8.270 nan 0.000 0.470 225 P HA -0.002 nan 4.420 nan 0.000 0.272 225 P C 0.968 178.282 177.300 0.024 0.000 1.230 225 P CA -0.503 62.608 63.100 0.018 0.000 0.788 225 P CB 0.529 32.243 31.700 0.024 0.000 0.949 226 L N 3.270 124.506 121.223 0.022 0.000 1.963 226 L HA -0.289 4.051 4.340 -0.000 0.000 0.220 226 L C 2.190 179.096 176.870 0.060 0.000 1.076 226 L CA 2.788 57.642 54.840 0.024 0.000 0.772 226 L CB -1.685 40.388 42.059 0.022 0.000 0.892 226 L HN 0.467 nan 8.230 nan 0.000 0.435 227 A N -1.065 121.821 122.820 0.109 0.000 1.917 227 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 227 A C 2.267 179.987 177.584 0.226 0.000 1.182 227 A CA 2.059 54.232 52.037 0.227 0.000 0.633 227 A CB -0.847 18.260 19.000 0.178 0.000 0.819 227 A HN 0.632 nan 8.150 nan 0.000 0.448 228 E N -0.050 120.228 120.200 0.129 0.000 2.152 228 E HA 0.028 4.378 4.350 -0.000 0.000 0.192 228 E C 1.968 178.619 176.600 0.085 0.000 0.983 228 E CA 1.339 57.807 56.400 0.112 0.000 0.818 228 E CB -0.425 29.318 29.700 0.072 0.000 0.758 228 E HN 0.477 nan 8.360 nan 0.000 0.467 229 A N 0.016 122.863 122.820 0.046 0.000 1.902 229 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 229 A C 2.447 180.016 177.584 -0.026 0.000 1.181 229 A CA 1.617 53.657 52.037 0.004 0.000 0.623 229 A CB -0.759 18.225 19.000 -0.026 0.000 0.818 229 A HN 0.194 nan 8.150 nan 0.000 0.443 230 V N -0.123 119.753 119.914 -0.065 0.000 2.343 230 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 230 V C 3.046 179.018 176.094 -0.204 0.000 1.051 230 V CA 1.937 64.102 62.300 -0.226 0.000 1.036 230 V CB -1.272 30.262 31.823 -0.482 0.000 0.654 230 V HN 0.615 nan 8.190 nan 0.000 0.451 231 A N -0.375 122.452 122.820 0.011 0.000 1.902 231 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 231 A C 2.188 179.840 177.584 0.113 0.000 1.181 231 A CA 1.878 54.014 52.037 0.166 0.000 0.623 231 A CB -0.465 18.728 19.000 0.323 0.000 0.818 231 A HN 0.613 nan 8.150 nan 0.000 0.443 232 E N -0.403 119.861 120.200 0.108 0.000 2.150 232 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 232 E C 2.263 178.972 176.600 0.181 0.000 0.985 232 E CA 0.718 57.202 56.400 0.140 0.000 0.814 232 E CB -0.225 29.561 29.700 0.143 0.000 0.752 232 E HN 0.623 nan 8.360 nan 0.000 0.466 233 A N 1.697 124.581 122.820 0.107 0.000 1.898 233 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 233 A C 1.942 179.619 177.584 0.155 0.000 1.181 233 A CA 1.310 53.421 52.037 0.124 0.000 0.620 233 A CB -0.212 18.782 19.000 -0.012 0.000 0.819 233 A HN 0.026 nan 8.150 nan 0.000 0.442 234 K N -0.269 120.164 120.400 0.054 0.000 2.097 234 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 234 K C 2.254 178.902 176.600 0.079 0.000 1.049 234 K CA 1.033 57.341 56.287 0.034 0.000 0.933 234 K CB -0.293 32.199 32.500 -0.014 0.000 0.717 234 K HN 0.442 nan 8.250 nan 0.000 0.442 235 A N 0.731 123.623 122.820 0.120 0.000 1.933 235 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 235 A C 2.051 179.729 177.584 0.157 0.000 1.175 235 A CA 1.256 53.366 52.037 0.122 0.000 0.628 235 A CB -0.666 18.411 19.000 0.128 0.000 0.814 235 A HN 0.434 nan 8.150 nan 0.000 0.444 236 Y N 0.057 120.417 120.300 0.099 0.000 2.163 236 Y HA -0.120 4.430 4.550 0.000 0.000 0.288 236 Y C 1.937 177.889 175.900 0.085 0.000 1.136 236 Y CA 1.590 59.767 58.100 0.127 0.000 1.147 236 Y CB -0.505 38.128 38.460 0.288 0.000 0.987 236 Y HN 0.220 nan 8.280 nan 0.000 0.509 237 L N 0.042 121.228 121.223 -0.063 0.000 2.012 237 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 237 L C 2.245 179.014 176.870 -0.169 0.000 1.073 237 L CA 2.713 57.437 54.840 -0.193 0.000 0.748 237 L CB -1.298 40.727 42.059 -0.058 0.000 0.891 237 L HN 0.301 nan 8.230 nan 0.000 0.431 238 T N -0.297 114.210 114.554 -0.078 0.000 2.684 238 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 238 T C 1.982 176.632 174.700 -0.083 0.000 1.036 238 T CA 1.785 63.847 62.100 -0.063 0.000 1.148 238 T CB -0.231 68.625 68.868 -0.020 0.000 0.863 238 T HN 0.382 nan 8.240 nan 0.000 0.436 239 R N 0.897 121.349 120.500 -0.080 0.000 2.075 239 R HA 0.060 4.400 4.340 -0.000 0.000 0.232 239 R C 2.861 179.082 176.300 -0.131 0.000 1.126 239 R CA 1.228 57.285 56.100 -0.070 0.000 0.963 239 R CB -0.518 29.774 30.300 -0.013 0.000 0.858 239 R HN 0.369 nan 8.270 nan 0.000 0.435 240 A N 1.274 123.931 122.820 -0.271 0.000 1.940 240 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 240 A C 2.174 179.631 177.584 -0.212 0.000 1.176 240 A CA 1.195 53.036 52.037 -0.326 0.000 0.631 240 A CB -0.448 18.197 19.000 -0.592 0.000 0.814 240 A HN 0.175 nan 8.150 nan 0.000 0.446 241 L N -0.911 120.209 121.223 -0.172 0.000 2.072 241 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 241 L C 2.557 179.378 176.870 -0.082 0.000 1.079 241 L CA 1.420 56.191 54.840 -0.115 0.000 0.752 241 L CB -0.347 41.653 42.059 -0.098 0.000 0.906 241 L HN 0.327 nan 8.230 nan 0.000 0.436 242 K N -0.401 119.952 120.400 -0.078 0.000 2.063 242 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 242 K C 1.433 178.009 176.600 -0.040 0.000 1.048 242 K CA 1.889 58.141 56.287 -0.058 0.000 0.928 242 K CB -0.277 32.192 32.500 -0.051 0.000 0.713 242 K HN 0.405 nan 8.250 nan 0.000 0.442 243 T N -1.557 112.975 114.554 -0.037 0.000 3.243 243 T HA 0.443 4.793 4.350 -0.000 0.000 0.264 243 T C 0.225 174.920 174.700 -0.009 0.000 1.000 243 T CA -0.559 61.531 62.100 -0.017 0.000 0.901 243 T CB 0.341 69.208 68.868 -0.003 0.000 1.083 243 T HN 0.118 nan 8.240 nan 0.000 0.559 244 A N 3.692 126.497 122.820 -0.025 0.000 2.565 244 A HA 0.451 4.771 4.320 -0.000 0.000 0.237 244 A C -1.584 176.006 177.584 0.010 0.000 1.053 244 A CA -0.915 51.112 52.037 -0.018 0.000 0.755 244 A CB -0.133 18.851 19.000 -0.027 0.000 0.980 244 A HN 0.448 nan 8.150 nan 0.000 0.506 245 P HA 0.191 nan 4.420 nan 0.000 0.276 245 P C -0.273 177.038 177.300 0.018 0.000 1.244 245 P CA -0.337 62.783 63.100 0.032 0.000 0.801 245 P CB 1.052 32.795 31.700 0.071 0.000 1.006 246 S N 1.745 117.446 115.700 0.001 0.000 3.363 246 S HA 0.440 4.910 4.470 -0.000 0.000 0.267 246 S C -0.067 174.513 174.600 -0.033 0.000 1.288 246 S CA -0.593 57.597 58.200 -0.016 0.000 0.948 246 S CB -1.086 62.099 63.200 -0.024 0.000 1.397 246 S HN 0.302 nan 8.310 nan 0.000 0.493 247 L N 2.376 123.585 121.223 -0.024 0.000 2.381 247 L HA 0.833 5.173 4.340 -0.000 0.000 0.268 247 L C 0.614 177.446 176.870 -0.063 0.000 0.997 247 L CA -0.308 54.509 54.840 -0.038 0.000 0.818 247 L CB 1.858 43.928 42.059 0.018 0.000 1.310 247 L HN 0.911 nan 8.230 nan 0.000 0.416 248 G N 0.785 109.506 108.800 -0.131 0.000 2.730 248 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 248 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 248 G C -0.095 174.652 174.900 -0.255 0.000 1.343 248 G CA -0.467 44.557 45.100 -0.127 0.000 0.826 248 G HN 0.812 nan 8.290 nan 0.000 0.582 249 H N 0.586 119.637 119.070 -0.032 0.000 2.648 249 H HA 0.250 4.806 4.556 -0.000 0.000 0.265 249 H C 1.912 177.190 175.328 -0.083 0.000 0.961 249 H CA 1.188 57.208 56.048 -0.046 0.000 1.185 249 H CB 0.861 30.598 29.762 -0.041 0.000 1.449 249 H HN 0.740 nan 8.280 nan 0.000 0.523 250 G N 0.091 108.886 108.800 -0.009 0.000 3.441 250 G HA2 0.061 4.021 3.960 -0.000 0.000 0.195 250 G HA3 0.061 4.021 3.960 -0.000 0.000 0.195 250 G C -0.356 174.420 174.900 -0.208 0.000 1.633 250 G CA -0.354 44.658 45.100 -0.146 0.000 0.895 250 G HN 0.227 nan 8.290 nan 0.000 0.654 251 H N 1.134 120.203 119.070 -0.002 0.000 2.761 251 H HA 0.401 4.957 4.556 -0.000 0.000 0.284 251 H C 0.994 176.343 175.328 0.035 0.000 1.105 251 H CA -0.152 55.909 56.048 0.020 0.000 1.352 251 H CB 0.355 30.138 29.762 0.035 0.000 1.423 251 H HN 0.479 nan 8.280 nan 0.000 0.464 252 G N 4.569 113.446 108.800 0.129 0.000 2.684 252 G HA2 0.140 4.100 3.960 -0.000 0.000 0.255 252 G HA3 0.140 4.100 3.960 -0.000 0.000 0.255 252 G C -2.255 172.733 174.900 0.146 0.000 1.219 252 G CA -0.807 44.355 45.100 0.103 0.000 0.901 252 G HN 0.358 nan 8.290 nan 0.000 0.548 253 P HA 0.292 nan 4.420 nan 0.000 0.278 253 P C -0.031 177.262 177.300 -0.012 0.000 1.266 253 P CA -0.524 62.639 63.100 0.105 0.000 0.807 253 P CB 1.266 33.047 31.700 0.136 0.000 1.094 254 L N 0.040 121.169 121.223 -0.157 0.000 2.479 254 L HA 0.277 4.617 4.340 -0.000 0.000 0.249 254 L C 0.982 177.632 176.870 -0.367 0.000 1.178 254 L CA -0.260 54.391 54.840 -0.316 0.000 0.811 254 L CB -0.056 41.704 42.059 -0.498 0.000 1.187 254 L HN 0.328 nan 8.230 nan 0.000 0.480 255 D N -1.204 119.035 120.400 -0.269 0.000 2.500 255 D HA 0.125 4.765 4.640 -0.000 0.000 0.219 255 D C 0.811 177.042 176.300 -0.114 0.000 1.137 255 D CA -0.137 53.834 54.000 -0.048 0.000 0.946 255 D CB 0.272 41.101 40.800 0.048 0.000 1.022 255 D HN 0.382 nan 8.370 nan 0.000 0.518 256 H N 1.817 120.894 119.070 0.010 0.000 2.545 256 H HA -0.019 4.537 4.556 0.000 0.000 0.282 256 H C 0.967 176.356 175.328 0.102 0.000 1.020 256 H CA 0.711 56.762 56.048 0.005 0.000 1.243 256 H CB 0.275 29.947 29.762 -0.150 0.000 1.377 256 H HN 0.551 nan 8.280 nan 0.000 0.581 257 W N 1.105 122.526 121.300 0.201 0.000 3.047 257 W HA 0.286 4.946 4.660 -0.000 0.000 0.250 257 W C 1.278 177.878 176.519 0.136 0.000 1.314 257 W CA 0.347 57.789 57.345 0.163 0.000 1.540 257 W CB -0.272 29.248 29.460 0.101 0.000 1.127 257 W HN 0.125 nan 8.180 nan 0.000 0.679 258 A N 0.000 123.015 122.820 0.325 0.000 2.254 258 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 258 A CA 0.000 52.160 52.037 0.205 0.000 0.836 258 A CB 0.000 19.030 19.000 0.051 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486