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 2vmr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYLPQQDPQ VFAAIEQERK RQHAKIELIA SENFVSRAVM EAQGSVLTNK DATA SEQUENCE YAEGYPGRRA YGGCEYVDIV EELARERAKQ LFGAEHANVQ PHSGAQANMA DATA SEQUENCE VYFTVLEHGD TVLGMNLSHG GHLTHGSPVN FSGVQYNFVA YGVDPETHVI DATA SEQUENCE DYDDVREKAR LHRPKLIVAA ASAYPRIIDF AKFREIADEV GAYLMVDMAH DATA SEQUENCE IAGLVAAGLH PNPVPYAHFV TTTTHKTLRG PRGGMILCQE QFAKQIDKAI DATA SEQUENCE FPGIQGGPLM HVIAAKAVAF GEALQDDFKA YAKRVVDNAK RLASALQNEG DATA SEQUENCE FTLVSGGTDN HLLLVDLRPQ QLTGKTAEKV LDEVGITVNK NTIPYDPESP DATA SEQUENCE FVTSGIRIGT AAVTTRGFGL EEMDEIAAII GLVLKNVGSE QALEEARQRV DATA SEQUENCE AALTD 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 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 K N 0.323 120.612 120.400 -0.185 0.000 2.362 2 K HA 0.244 4.581 4.320 0.028 0.000 0.203 2 K C 0.696 177.002 176.600 -0.491 0.000 1.198 2 K CA 0.655 56.696 56.287 -0.409 0.000 0.908 2 K CB 0.496 32.629 32.500 -0.611 0.000 1.236 2 K HN 0.653 nan 8.250 nan 0.000 0.487 3 Y N 0.339 120.565 120.300 -0.124 0.000 2.389 3 Y HA 0.041 4.595 4.550 0.007 0.000 0.292 3 Y C 1.862 177.684 175.900 -0.130 0.000 1.117 3 Y CA 0.058 58.092 58.100 -0.109 0.000 1.195 3 Y CB -0.040 38.377 38.460 -0.071 0.000 1.076 3 Y HN 0.016 nan 8.280 nan 0.000 0.548 4 L N 1.524 122.751 121.223 0.006 0.000 2.012 4 L HA -0.083 4.274 4.340 0.028 0.000 0.210 4 L C -0.907 175.854 176.870 -0.183 0.000 1.073 4 L CA 2.002 56.818 54.840 -0.040 0.000 0.748 4 L CB -1.578 40.501 42.059 0.033 0.000 0.891 4 L HN -0.006 nan 8.230 nan 0.000 0.431 5 P HA -0.211 nan 4.420 nan 0.000 0.216 5 P C 1.418 178.566 177.300 -0.252 0.000 1.150 5 P CA 1.384 64.064 63.100 -0.699 0.000 0.843 5 P CB 0.062 31.154 31.700 -1.012 0.000 0.787 6 Q N -0.456 119.233 119.800 -0.186 0.000 2.123 6 Q HA -0.155 4.202 4.340 0.028 0.000 0.196 6 Q C 2.299 178.277 176.000 -0.035 0.000 0.958 6 Q CA 1.511 57.259 55.803 -0.090 0.000 0.841 6 Q CB -0.912 27.778 28.738 -0.081 0.000 0.915 6 Q HN 0.016 nan 8.270 nan 0.000 0.455 7 Q N 0.283 120.072 119.800 -0.018 0.000 2.079 7 Q HA -0.058 4.299 4.340 0.028 0.000 0.200 7 Q C -0.337 175.672 176.000 0.014 0.000 0.974 7 Q CA 1.646 57.454 55.803 0.008 0.000 0.840 7 Q CB 0.228 28.980 28.738 0.024 0.000 0.898 7 Q HN 0.222 nan 8.270 nan 0.000 0.430 8 D N -1.365 119.049 120.400 0.023 0.000 2.517 8 D HA 0.209 4.866 4.640 0.028 0.000 0.263 8 D C -2.240 174.115 176.300 0.092 0.000 1.233 8 D CA -1.736 52.295 54.000 0.051 0.000 0.849 8 D CB 1.291 42.125 40.800 0.056 0.000 1.261 8 D HN -0.028 nan 8.370 nan 0.000 0.516 9 P HA -0.168 nan 4.420 nan 0.000 0.216 9 P C 1.436 178.816 177.300 0.133 0.000 1.153 9 P CA 1.297 64.472 63.100 0.126 0.000 0.858 9 P CB 0.547 32.293 31.700 0.076 0.000 0.789 10 Q N -0.824 119.026 119.800 0.083 0.000 2.020 10 Q HA -0.116 4.241 4.340 0.028 0.000 0.202 10 Q C 2.145 178.182 176.000 0.061 0.000 0.982 10 Q CA 1.453 57.291 55.803 0.058 0.000 0.838 10 Q CB -0.846 27.915 28.738 0.038 0.000 0.899 10 Q HN 0.095 nan 8.270 nan 0.000 0.423 11 V N 0.580 120.540 119.914 0.077 0.000 2.295 11 V HA -0.250 3.887 4.120 0.028 0.000 0.246 11 V C 1.960 178.119 176.094 0.107 0.000 1.049 11 V CA 1.805 64.151 62.300 0.076 0.000 1.024 11 V CB -0.634 31.234 31.823 0.075 0.000 0.648 11 V HN 0.317 nan 8.190 nan 0.000 0.447 12 F N 1.584 121.536 119.950 0.005 0.000 2.095 12 F HA -0.181 4.353 4.527 0.011 0.000 0.298 12 F C 2.292 178.094 175.800 0.002 0.000 1.104 12 F CA 1.392 59.394 58.000 0.004 0.000 1.232 12 F CB -0.689 38.313 39.000 0.002 0.000 0.987 12 F HN 0.075 nan 8.300 nan 0.000 0.475 13 A N 0.294 123.071 122.820 -0.073 0.000 1.908 13 A HA -0.090 4.247 4.320 0.028 0.000 0.218 13 A C 2.429 179.911 177.584 -0.170 0.000 1.181 13 A CA 1.999 53.940 52.037 -0.160 0.000 0.627 13 A CB -1.571 17.412 19.000 -0.027 0.000 0.818 13 A HN 0.512 nan 8.150 nan 0.000 0.445 14 A N -0.216 122.547 122.820 -0.095 0.000 1.898 14 A HA -0.027 4.310 4.320 0.028 0.000 0.216 14 A C 2.121 179.646 177.584 -0.098 0.000 1.181 14 A CA 1.397 53.391 52.037 -0.072 0.000 0.620 14 A CB -0.566 18.417 19.000 -0.029 0.000 0.819 14 A HN 0.486 nan 8.150 nan 0.000 0.442 15 I N -0.297 120.201 120.570 -0.120 0.000 2.226 15 I HA -0.231 3.956 4.170 0.028 0.000 0.245 15 I C 2.469 178.471 176.117 -0.192 0.000 1.100 15 I CA 1.292 62.521 61.300 -0.118 0.000 1.374 15 I CB -0.315 37.646 38.000 -0.064 0.000 1.057 15 I HN 0.310 nan 8.210 nan 0.000 0.413 16 E N 0.580 120.558 120.200 -0.370 0.000 2.110 16 E HA -0.245 4.122 4.350 0.028 0.000 0.193 16 E C 2.155 178.643 176.600 -0.186 0.000 0.988 16 E CA 1.197 57.383 56.400 -0.357 0.000 0.804 16 E CB -0.273 29.083 29.700 -0.573 0.000 0.745 16 E HN 0.596 nan 8.360 nan 0.000 0.458 17 Q N 0.318 120.027 119.800 -0.151 0.000 2.061 17 Q HA -0.221 4.137 4.340 0.028 0.000 0.204 17 Q C 2.153 178.123 176.000 -0.051 0.000 0.984 17 Q CA 1.717 57.471 55.803 -0.082 0.000 0.846 17 Q CB -0.118 28.582 28.738 -0.063 0.000 0.902 17 Q HN 0.105 nan 8.270 nan 0.000 0.421 18 E N 1.022 121.192 120.200 -0.050 0.000 2.072 18 E HA -0.191 4.176 4.350 0.028 0.000 0.191 18 E C 1.821 178.419 176.600 -0.002 0.000 0.985 18 E CA 1.289 57.679 56.400 -0.016 0.000 0.801 18 E CB -0.071 29.622 29.700 -0.011 0.000 0.750 18 E HN 0.175 nan 8.360 nan 0.000 0.452 19 R N 0.228 120.711 120.500 -0.028 0.000 2.091 19 R HA -0.133 4.224 4.340 0.028 0.000 0.238 19 R C 2.124 178.419 176.300 -0.009 0.000 1.136 19 R CA 1.904 57.992 56.100 -0.021 0.000 0.959 19 R CB -0.059 30.211 30.300 -0.049 0.000 0.856 19 R HN 0.080 nan 8.270 nan 0.000 0.437 20 K N -0.259 120.128 120.400 -0.021 0.000 2.097 20 K HA -0.130 4.207 4.320 0.028 0.000 0.205 20 K C 2.271 178.901 176.600 0.049 0.000 1.050 20 K CA 1.137 57.429 56.287 0.008 0.000 0.938 20 K CB -0.190 32.300 32.500 -0.017 0.000 0.718 20 K HN 0.126 nan 8.250 nan 0.000 0.442 21 R N 1.593 122.111 120.500 0.029 0.000 2.083 21 R HA -0.193 4.164 4.340 0.028 0.000 0.237 21 R C 2.122 178.455 176.300 0.054 0.000 1.137 21 R CA 1.745 57.868 56.100 0.038 0.000 0.951 21 R CB -0.074 30.243 30.300 0.029 0.000 0.851 21 R HN 0.300 nan 8.270 nan 0.000 0.434 22 Q N -1.254 118.586 119.800 0.066 0.000 2.135 22 Q HA -0.248 4.109 4.340 0.028 0.000 0.204 22 Q C 1.970 177.952 176.000 -0.030 0.000 0.981 22 Q CA 2.012 57.867 55.803 0.086 0.000 0.856 22 Q CB -0.216 28.592 28.738 0.118 0.000 0.902 22 Q HN 0.556 nan 8.270 nan 0.000 0.425 23 H N -0.228 118.777 119.070 -0.107 0.000 2.395 23 H HA 0.057 4.629 4.556 0.028 0.000 0.299 23 H C 1.795 177.095 175.328 -0.047 0.000 1.070 23 H CA 1.472 57.448 56.048 -0.121 0.000 1.356 23 H CB 0.058 29.762 29.762 -0.096 0.000 1.401 23 H HN 0.219 nan 8.280 nan 0.000 0.524 24 A N 0.946 123.749 122.820 -0.029 0.000 1.968 24 A HA 0.043 4.380 4.320 0.028 0.000 0.217 24 A C 0.992 178.547 177.584 -0.049 0.000 1.169 24 A CA 0.517 52.532 52.037 -0.037 0.000 0.638 24 A CB 0.016 19.045 19.000 0.049 0.000 0.812 24 A HN 0.168 nan 8.150 nan 0.000 0.446 25 K N -0.227 120.161 120.400 -0.020 0.000 2.098 25 K HA 0.512 4.849 4.320 0.028 0.000 0.257 25 K C -0.745 175.857 176.600 0.003 0.000 0.999 25 K CA -0.377 55.915 56.287 0.008 0.000 0.924 25 K CB 1.020 33.539 32.500 0.033 0.000 1.028 25 K HN 0.234 nan 8.250 nan 0.000 0.466 26 I N 2.047 122.631 120.570 0.024 0.000 2.291 26 I HA 0.032 4.219 4.170 0.028 0.000 0.290 26 I C 0.325 176.450 176.117 0.014 0.000 1.050 26 I CA -0.599 60.711 61.300 0.016 0.000 1.245 26 I CB 0.746 38.791 38.000 0.074 0.000 1.405 26 I HN 0.417 nan 8.210 nan 0.000 0.478 27 E N 7.232 127.442 120.200 0.018 0.000 2.052 27 E HA 0.217 4.584 4.350 0.028 0.000 0.283 27 E C -0.064 176.527 176.600 -0.016 0.000 1.071 27 E CA 0.159 56.572 56.400 0.022 0.000 0.851 27 E CB 0.577 30.316 29.700 0.064 0.000 1.066 27 E HN 0.579 nan 8.360 nan 0.000 0.396 28 L N 4.884 126.101 121.223 -0.010 0.000 2.766 28 L HA 0.344 4.701 4.340 0.028 0.000 0.242 28 L C 0.338 177.203 176.870 -0.008 0.000 1.136 28 L CA -0.371 54.462 54.840 -0.011 0.000 0.933 28 L CB 0.121 42.173 42.059 -0.011 0.000 1.241 28 L HN 0.538 nan 8.230 nan 0.000 0.522 29 I N 1.115 121.680 120.570 -0.007 0.000 2.662 29 I HA -0.077 4.110 4.170 0.028 0.000 0.285 29 I C 1.626 177.767 176.117 0.040 0.000 1.161 29 I CA 0.016 61.322 61.300 0.010 0.000 1.415 29 I CB 1.384 39.388 38.000 0.006 0.000 1.385 29 I HN 0.154 nan 8.210 nan 0.000 0.552 30 A N 4.615 127.489 122.820 0.090 0.000 2.070 30 A HA -0.147 4.190 4.320 0.028 0.000 0.220 30 A C 2.177 179.933 177.584 0.287 0.000 1.159 30 A CA 1.771 53.922 52.037 0.190 0.000 0.656 30 A CB -0.430 18.660 19.000 0.150 0.000 0.800 30 A HN 0.815 nan 8.150 nan 0.000 0.453 31 S N -0.587 115.228 115.700 0.192 0.000 2.562 31 S HA 0.089 4.576 4.470 0.028 0.000 0.221 31 S C 0.395 174.971 174.600 -0.041 0.000 0.975 31 S CA -0.166 58.022 58.200 -0.020 0.000 0.918 31 S CB 0.030 63.240 63.200 0.015 0.000 0.772 31 S HN 0.480 nan 8.310 nan 0.000 0.531 32 E N 1.967 122.143 120.200 -0.040 0.000 2.283 32 E HA 0.547 4.914 4.350 0.028 0.000 0.267 32 E C -0.417 176.053 176.600 -0.217 0.000 1.045 32 E CA -0.397 55.921 56.400 -0.137 0.000 0.884 32 E CB 0.918 30.507 29.700 -0.186 0.000 1.106 32 E HN 0.225 nan 8.360 nan 0.000 0.408 33 N N 0.144 118.631 118.700 -0.356 0.000 3.106 33 N HA 0.383 5.140 4.740 0.028 0.000 0.253 33 N C -1.844 173.274 175.510 -0.653 0.000 1.506 33 N CA -0.523 52.283 53.050 -0.408 0.000 0.876 33 N CB 0.923 39.357 38.487 -0.089 0.000 1.452 33 N HN 0.174 nan 8.380 nan 0.000 0.542 34 F N 1.004 120.963 119.950 0.015 0.000 2.499 34 F HA 0.370 4.909 4.527 0.021 0.000 0.333 34 F C 0.664 176.458 175.800 -0.010 0.000 1.138 34 F CA -0.889 57.110 58.000 -0.002 0.000 0.945 34 F CB 1.214 40.206 39.000 -0.012 0.000 1.181 34 F HN 0.153 nan 8.300 nan 0.000 0.435 35 V N 0.437 120.439 119.914 0.148 0.000 3.133 35 V HA 0.650 4.787 4.120 0.028 0.000 0.305 35 V C 0.423 176.558 176.094 0.069 0.000 1.084 35 V CA -0.775 61.572 62.300 0.078 0.000 1.089 35 V CB 1.151 32.999 31.823 0.043 0.000 1.073 35 V HN 0.837 nan 8.190 nan 0.000 0.477 36 S N 2.764 118.484 115.700 0.035 0.000 2.600 36 S HA 0.313 4.800 4.470 0.028 0.000 0.265 36 S C 0.921 175.532 174.600 0.019 0.000 1.325 36 S CA -0.080 58.133 58.200 0.022 0.000 1.002 36 S CB 0.627 63.832 63.200 0.009 0.000 0.921 36 S HN 0.774 nan 8.310 nan 0.000 0.554 37 R N 0.938 121.447 120.500 0.015 0.000 2.120 37 R HA -0.076 4.281 4.340 0.028 0.000 0.234 37 R C 2.575 178.880 176.300 0.007 0.000 1.123 37 R CA 1.340 57.448 56.100 0.013 0.000 0.975 37 R CB -0.966 29.340 30.300 0.010 0.000 0.866 37 R HN 0.832 nan 8.270 nan 0.000 0.446 38 A N 0.621 123.442 122.820 0.002 0.000 1.902 38 A HA -0.123 4.214 4.320 0.028 0.000 0.217 38 A C 2.329 179.905 177.584 -0.013 0.000 1.181 38 A CA 1.385 53.418 52.037 -0.005 0.000 0.623 38 A CB -0.524 18.471 19.000 -0.008 0.000 0.818 38 A HN 0.119 nan 8.150 nan 0.000 0.443 39 V N -0.108 119.796 119.914 -0.016 0.000 2.295 39 V HA -0.329 3.808 4.120 0.028 0.000 0.246 39 V C 2.660 178.744 176.094 -0.017 0.000 1.049 39 V CA 2.326 64.608 62.300 -0.030 0.000 1.024 39 V CB -0.668 31.136 31.823 -0.031 0.000 0.648 39 V HN 0.583 nan 8.190 nan 0.000 0.447 40 M N -0.789 118.811 119.600 0.000 0.000 2.117 40 M HA -0.208 4.289 4.480 0.028 0.000 0.262 40 M C 2.221 178.530 176.300 0.014 0.000 1.065 40 M CA 1.865 57.172 55.300 0.011 0.000 1.114 40 M CB -0.536 32.077 32.600 0.022 0.000 1.361 40 M HN 0.371 nan 8.290 nan 0.000 0.408 41 E N 0.388 120.594 120.200 0.010 0.000 2.085 41 E HA -0.197 4.170 4.350 0.028 0.000 0.194 41 E C 2.082 178.687 176.600 0.009 0.000 0.994 41 E CA 1.324 57.730 56.400 0.010 0.000 0.801 41 E CB -0.181 29.523 29.700 0.006 0.000 0.743 41 E HN 0.520 nan 8.360 nan 0.000 0.453 42 A N 1.428 124.248 122.820 0.000 0.000 1.883 42 A HA -0.257 4.080 4.320 0.028 0.000 0.217 42 A C 2.064 179.667 177.584 0.031 0.000 1.186 42 A CA 1.424 53.462 52.037 0.001 0.000 0.624 42 A CB -0.465 18.520 19.000 -0.026 0.000 0.822 42 A HN 0.202 nan 8.150 nan 0.000 0.444 43 Q N -0.964 118.855 119.800 0.031 0.000 2.226 43 Q HA -0.100 4.257 4.340 0.028 0.000 0.204 43 Q C 1.713 177.783 176.000 0.117 0.000 0.975 43 Q CA 1.118 56.974 55.803 0.087 0.000 0.866 43 Q CB -0.331 28.433 28.738 0.045 0.000 0.915 43 Q HN 0.654 nan 8.270 nan 0.000 0.440 44 G N 1.219 110.048 108.800 0.050 0.000 3.314 44 G HA2 0.054 4.031 3.960 0.028 0.000 0.238 44 G HA3 0.054 4.031 3.960 0.028 0.000 0.238 44 G C 0.336 175.229 174.900 -0.011 0.000 1.184 44 G CA 0.031 45.141 45.100 0.018 0.000 0.806 44 G HN 0.269 nan 8.290 nan 0.000 0.536 45 S N -0.785 114.913 115.700 -0.003 0.000 2.681 45 S HA 0.283 4.770 4.470 0.028 0.000 0.270 45 S C 1.581 176.140 174.600 -0.067 0.000 1.209 45 S CA 0.057 58.243 58.200 -0.022 0.000 0.988 45 S CB 1.482 64.684 63.200 0.003 0.000 1.006 45 S HN 0.545 nan 8.310 nan 0.000 0.558 46 V N -0.817 119.061 119.914 -0.060 0.000 3.383 46 V HA 0.046 4.183 4.120 0.028 0.000 0.272 46 V C 1.674 177.725 176.094 -0.071 0.000 1.181 46 V CA 0.850 63.104 62.300 -0.076 0.000 1.171 46 V CB -1.394 30.396 31.823 -0.055 0.000 0.800 46 V HN 0.681 nan 8.190 nan 0.000 0.515 47 L N 0.995 122.195 121.223 -0.039 0.000 2.353 47 L HA -0.085 4.272 4.340 0.028 0.000 0.220 47 L C 2.750 179.598 176.870 -0.038 0.000 1.133 47 L CA 2.280 57.122 54.840 0.003 0.000 0.798 47 L CB -1.304 40.796 42.059 0.068 0.000 0.922 47 L HN 0.531 nan 8.230 nan 0.000 0.445 48 T N -1.011 113.376 114.554 -0.278 0.000 2.897 48 T HA -0.190 4.177 4.350 0.028 0.000 0.271 48 T C 1.576 176.142 174.700 -0.224 0.000 1.084 48 T CA 1.788 63.578 62.100 -0.516 0.000 1.123 48 T CB -0.389 67.958 68.868 -0.868 0.000 0.865 48 T HN 0.533 nan 8.240 nan 0.000 0.496 49 N N -0.079 118.536 118.700 -0.142 0.000 2.515 49 N HA 0.027 4.784 4.740 0.028 0.000 0.185 49 N C 0.323 175.816 175.510 -0.029 0.000 1.109 49 N CA 0.200 53.204 53.050 -0.078 0.000 0.903 49 N CB 0.155 38.610 38.487 -0.053 0.000 0.969 49 N HN 0.129 nan 8.380 nan 0.000 0.450 50 K N 0.744 121.127 120.400 -0.029 0.000 2.240 50 K HA 0.165 4.502 4.320 0.028 0.000 0.271 50 K C -1.477 175.117 176.600 -0.011 0.000 1.018 50 K CA -0.532 55.769 56.287 0.025 0.000 0.874 50 K CB 0.233 32.756 32.500 0.038 0.000 1.098 50 K HN -0.079 nan 8.250 nan 0.000 0.458 51 Y N 2.389 122.728 120.300 0.064 0.000 2.402 51 Y HA 0.329 4.900 4.550 0.036 0.000 0.333 51 Y C 0.529 176.391 175.900 -0.064 0.000 1.076 51 Y CA 0.454 58.566 58.100 0.020 0.000 1.299 51 Y CB 1.344 39.891 38.460 0.145 0.000 1.197 51 Y HN 0.719 nan 8.280 nan 0.000 0.517 52 A N 4.125 126.937 122.820 -0.013 0.000 2.843 52 A HA 0.266 4.603 4.320 0.028 0.000 0.248 52 A C -0.191 177.199 177.584 -0.324 0.000 0.904 52 A CA -0.597 51.360 52.037 -0.134 0.000 1.091 52 A CB -0.357 18.581 19.000 -0.103 0.000 1.208 52 A HN 0.782 nan 8.150 nan 0.000 0.476 53 E N 0.273 120.205 120.200 -0.447 0.000 2.452 53 E HA 0.375 4.742 4.350 0.028 0.000 0.261 53 E C 1.036 177.157 176.600 -0.799 0.000 0.987 53 E CA 1.433 57.296 56.400 -0.894 0.000 0.926 53 E CB 0.519 29.642 29.700 -0.961 0.000 0.934 53 E HN 1.079 nan 8.360 nan 0.000 0.452 54 G N 1.512 109.695 108.800 -1.028 0.000 2.451 54 G HA2 -0.215 3.762 3.960 0.028 0.000 0.208 54 G HA3 -0.215 3.762 3.960 0.028 0.000 0.208 54 G C -1.454 173.044 174.900 -0.669 0.000 1.248 54 G CA -0.703 44.142 45.100 -0.425 0.000 0.989 54 G HN 0.435 nan 8.290 nan 0.000 0.559 55 Y N -0.127 120.171 120.300 -0.003 0.000 2.605 55 Y HA 0.603 5.171 4.550 0.029 0.000 0.343 55 Y C -2.057 173.849 175.900 0.011 0.000 1.036 55 Y CA -1.847 56.262 58.100 0.016 0.000 1.065 55 Y CB 2.009 40.509 38.460 0.067 0.000 1.288 55 Y HN 0.424 nan 8.280 nan 0.000 0.481 56 P HA 0.038 nan 4.420 nan 0.000 0.260 56 P C 0.595 177.949 177.300 0.090 0.000 1.172 56 P CA 2.174 65.331 63.100 0.096 0.000 0.760 56 P CB 0.183 31.941 31.700 0.097 0.000 0.773 57 G N 3.211 112.042 108.800 0.051 0.000 2.184 57 G HA2 -0.268 3.709 3.960 0.028 0.000 0.264 57 G HA3 -0.268 3.709 3.960 0.028 0.000 0.264 57 G C 0.458 175.392 174.900 0.057 0.000 0.975 57 G CA -0.247 44.879 45.100 0.043 0.000 0.642 57 G HN 0.565 nan 8.290 nan 0.000 0.536 58 R N 0.021 120.570 120.500 0.081 0.000 2.647 58 R HA 0.245 4.602 4.340 0.028 0.000 0.295 58 R C 0.245 176.598 176.300 0.087 0.000 1.267 58 R CA -0.489 55.670 56.100 0.098 0.000 1.386 58 R CB 0.414 30.798 30.300 0.140 0.000 1.309 58 R HN 0.254 nan 8.270 nan 0.000 0.692 59 R N -0.194 120.329 120.500 0.038 0.000 2.532 59 R HA 0.462 4.819 4.340 0.028 0.000 0.272 59 R C 1.096 177.398 176.300 0.004 0.000 1.032 59 R CA -0.157 55.932 56.100 -0.019 0.000 1.089 59 R CB 1.063 31.342 30.300 -0.035 0.000 1.098 59 R HN 0.159 nan 8.270 nan 0.000 0.526 60 A N 1.800 124.576 122.820 -0.073 0.000 1.930 60 A HA -0.038 4.300 4.320 0.028 0.000 0.217 60 A C 0.402 178.087 177.584 0.167 0.000 1.175 60 A CA 1.095 53.117 52.037 -0.025 0.000 0.627 60 A CB -0.139 18.727 19.000 -0.224 0.000 0.815 60 A HN 0.625 nan 8.150 nan 0.000 0.443 61 Y N -1.318 118.971 120.300 -0.019 0.000 2.487 61 Y HA 0.499 5.065 4.550 0.026 0.000 0.337 61 Y C 1.284 177.175 175.900 -0.016 0.000 1.076 61 Y CA -1.206 56.884 58.100 -0.016 0.000 1.115 61 Y CB 1.219 39.672 38.460 -0.011 0.000 1.235 61 Y HN 0.252 nan 8.280 nan 0.000 0.468 62 G N -0.289 108.596 108.800 0.143 0.000 2.653 62 G HA2 0.361 4.338 3.960 0.028 0.000 0.265 62 G HA3 0.361 4.338 3.960 0.028 0.000 0.265 62 G C 0.817 175.747 174.900 0.050 0.000 1.237 62 G CA 0.042 45.177 45.100 0.058 0.000 0.946 62 G HN 1.140 nan 8.290 nan 0.000 0.522 63 G N -2.505 106.295 108.800 -0.000 0.000 2.148 63 G HA2 -0.296 3.681 3.960 0.028 0.000 0.254 63 G HA3 -0.296 3.681 3.960 0.028 0.000 0.254 63 G C 0.906 175.781 174.900 -0.041 0.000 0.981 63 G CA 0.635 45.726 45.100 -0.016 0.000 0.670 63 G HN 0.966 nan 8.290 nan 0.000 0.528 64 C N 0.499 119.768 119.300 -0.052 0.000 2.625 64 C HA 0.359 4.837 4.460 0.028 0.000 0.285 64 C C 2.233 177.139 174.990 -0.139 0.000 1.279 64 C CA 0.388 59.373 59.018 -0.055 0.000 1.698 64 C CB -0.634 27.092 27.740 -0.022 0.000 1.821 64 C HN 0.635 nan 8.230 nan 0.000 0.600 65 E N 0.798 120.812 120.200 -0.311 0.000 2.130 65 E HA -0.207 4.160 4.350 0.028 0.000 0.196 65 E C 1.188 177.553 176.600 -0.391 0.000 0.998 65 E CA 1.849 57.978 56.400 -0.451 0.000 0.806 65 E CB -0.218 29.030 29.700 -0.753 0.000 0.738 65 E HN 0.810 nan 8.360 nan 0.000 0.459 66 Y N -0.840 119.470 120.300 0.016 0.000 2.347 66 Y HA -0.036 4.530 4.550 0.028 0.000 0.294 66 Y C 2.327 178.232 175.900 0.009 0.000 1.117 66 Y CA 0.373 58.480 58.100 0.011 0.000 1.184 66 Y CB -0.267 38.198 38.460 0.008 0.000 1.047 66 Y HN 0.005 nan 8.280 nan 0.000 0.546 67 V N -1.761 118.221 119.914 0.114 0.000 2.594 67 V HA -0.200 3.937 4.120 0.028 0.000 0.253 67 V C 1.352 177.466 176.094 0.033 0.000 1.069 67 V CA 2.016 64.353 62.300 0.061 0.000 1.082 67 V CB -0.466 31.378 31.823 0.035 0.000 0.680 67 V HN 0.187 nan 8.190 nan 0.000 0.469 68 D N 1.001 121.410 120.400 0.015 0.000 2.117 68 D HA -0.080 4.577 4.640 0.028 0.000 0.197 68 D C 2.060 178.383 176.300 0.038 0.000 0.987 68 D CA 1.968 55.978 54.000 0.016 0.000 0.829 68 D CB -0.292 40.505 40.800 -0.005 0.000 0.961 68 D HN 0.534 nan 8.370 nan 0.000 0.460 69 I N 0.217 120.819 120.570 0.053 0.000 2.163 69 I HA -0.246 3.941 4.170 0.028 0.000 0.243 69 I C 2.381 178.532 176.117 0.057 0.000 1.085 69 I CA 0.628 61.968 61.300 0.066 0.000 1.347 69 I CB -0.182 37.879 38.000 0.102 0.000 1.044 69 I HN -0.092 nan 8.210 nan 0.000 0.408 70 V N 0.626 120.573 119.914 0.056 0.000 2.295 70 V HA -0.323 3.814 4.120 0.028 0.000 0.246 70 V C 2.491 178.602 176.094 0.028 0.000 1.049 70 V CA 2.291 64.612 62.300 0.035 0.000 1.024 70 V CB -0.631 31.209 31.823 0.029 0.000 0.648 70 V HN 0.489 nan 8.190 nan 0.000 0.447 71 E N -0.317 119.902 120.200 0.032 0.000 2.110 71 E HA -0.225 4.142 4.350 0.028 0.000 0.193 71 E C 2.246 178.883 176.600 0.062 0.000 0.988 71 E CA 1.174 57.598 56.400 0.040 0.000 0.804 71 E CB -0.008 29.716 29.700 0.039 0.000 0.745 71 E HN 0.559 nan 8.360 nan 0.000 0.458 72 E N 0.483 120.719 120.200 0.060 0.000 2.106 72 E HA -0.170 4.197 4.350 0.028 0.000 0.192 72 E C 2.309 178.947 176.600 0.063 0.000 0.984 72 E CA 0.667 57.104 56.400 0.061 0.000 0.806 72 E CB -0.155 29.578 29.700 0.055 0.000 0.750 72 E HN 0.399 nan 8.360 nan 0.000 0.458 73 L N 0.558 121.816 121.223 0.058 0.000 2.042 73 L HA -0.204 4.153 4.340 0.028 0.000 0.210 73 L C 2.598 179.528 176.870 0.100 0.000 1.076 73 L CA 1.250 56.128 54.840 0.062 0.000 0.749 73 L CB -0.558 41.527 42.059 0.043 0.000 0.893 73 L HN 0.073 nan 8.230 nan 0.000 0.432 74 A N 0.130 123.013 122.820 0.105 0.000 1.865 74 A HA -0.221 4.116 4.320 0.028 0.000 0.217 74 A C 2.385 180.137 177.584 0.280 0.000 1.191 74 A CA 1.656 53.819 52.037 0.209 0.000 0.623 74 A CB -0.507 18.558 19.000 0.109 0.000 0.826 74 A HN 0.329 nan 8.150 nan 0.000 0.444 75 R N -0.719 119.867 120.500 0.144 0.000 2.073 75 R HA -0.097 4.260 4.340 0.028 0.000 0.234 75 R C 2.078 178.403 176.300 0.041 0.000 1.134 75 R CA 1.330 57.472 56.100 0.070 0.000 0.952 75 R CB -0.338 29.974 30.300 0.020 0.000 0.850 75 R HN 0.477 nan 8.270 nan 0.000 0.433 76 E N 0.717 120.949 120.200 0.053 0.000 2.072 76 E HA -0.137 4.230 4.350 0.028 0.000 0.191 76 E C 2.039 178.653 176.600 0.024 0.000 0.985 76 E CA 1.105 57.524 56.400 0.032 0.000 0.801 76 E CB -0.093 29.628 29.700 0.035 0.000 0.750 76 E HN 0.297 nan 8.360 nan 0.000 0.452 77 R N 0.499 121.037 120.500 0.063 0.000 2.092 77 R HA -0.011 4.346 4.340 0.028 0.000 0.231 77 R C 2.322 178.579 176.300 -0.071 0.000 1.119 77 R CA 1.126 57.255 56.100 0.048 0.000 0.970 77 R CB -0.273 30.122 30.300 0.159 0.000 0.864 77 R HN 0.098 nan 8.270 nan 0.000 0.440 78 A N 1.453 124.203 122.820 -0.117 0.000 1.902 78 A HA -0.192 4.145 4.320 0.028 0.000 0.217 78 A C 1.872 179.401 177.584 -0.092 0.000 1.181 78 A CA 1.406 53.252 52.037 -0.319 0.000 0.623 78 A CB -0.217 18.588 19.000 -0.326 0.000 0.818 78 A HN 0.178 nan 8.150 nan 0.000 0.443 79 K N -0.444 119.926 120.400 -0.050 0.000 2.057 79 K HA -0.150 4.187 4.320 0.028 0.000 0.207 79 K C 2.349 178.927 176.600 -0.035 0.000 1.049 79 K CA 1.572 57.849 56.287 -0.017 0.000 0.931 79 K CB -0.195 32.300 32.500 -0.010 0.000 0.714 79 K HN 0.596 nan 8.250 nan 0.000 0.440 80 Q N 0.582 120.345 119.800 -0.062 0.000 2.061 80 Q HA -0.158 4.199 4.340 0.028 0.000 0.204 80 Q C 2.206 178.115 176.000 -0.151 0.000 0.984 80 Q CA 1.334 57.089 55.803 -0.080 0.000 0.846 80 Q CB -0.148 28.548 28.738 -0.069 0.000 0.902 80 Q HN 0.315 nan 8.270 nan 0.000 0.421 81 L N -1.008 120.049 121.223 -0.276 0.000 2.046 81 L HA -0.160 4.197 4.340 0.028 0.000 0.208 81 L C 1.510 178.002 176.870 -0.630 0.000 1.077 81 L CA 1.163 55.669 54.840 -0.558 0.000 0.747 81 L CB -0.023 41.466 42.059 -0.950 0.000 0.896 81 L HN 0.206 nan 8.230 nan 0.000 0.432 82 F N -1.374 118.506 119.950 -0.117 0.000 2.706 82 F HA 0.321 4.864 4.527 0.026 0.000 0.308 82 F C 1.582 177.342 175.800 -0.068 0.000 1.095 82 F CA 0.316 58.261 58.000 -0.091 0.000 1.244 82 F CB 0.135 39.058 39.000 -0.128 0.000 1.063 82 F HN 0.050 nan 8.300 nan 0.000 0.582 83 G N 1.318 110.156 108.800 0.064 0.000 2.198 83 G HA2 -0.118 3.859 3.960 0.028 0.000 0.260 83 G HA3 -0.118 3.859 3.960 0.028 0.000 0.260 83 G C 0.293 175.210 174.900 0.029 0.000 1.025 83 G CA 0.073 45.190 45.100 0.028 0.000 0.769 83 G HN 0.649 nan 8.290 nan 0.000 0.507 84 A N -0.750 122.097 122.820 0.045 0.000 2.322 84 A HA 0.740 5.077 4.320 0.028 0.000 0.269 84 A C 1.071 178.671 177.584 0.026 0.000 1.094 84 A CA 0.553 52.605 52.037 0.026 0.000 0.807 84 A CB 0.534 19.544 19.000 0.018 0.000 1.047 84 A HN 0.419 nan 8.150 nan 0.000 0.487 85 E N -0.625 119.597 120.200 0.037 0.000 2.216 85 E HA -0.042 4.325 4.350 0.028 0.000 0.192 85 E C -0.148 176.525 176.600 0.121 0.000 0.988 85 E CA 1.012 57.444 56.400 0.054 0.000 0.834 85 E CB 0.067 29.788 29.700 0.034 0.000 0.772 85 E HN 0.744 nan 8.360 nan 0.000 0.479 86 H N -1.177 117.898 119.070 0.008 0.000 2.974 86 H HA 0.565 5.139 4.556 0.030 0.000 0.366 86 H C -1.772 173.568 175.328 0.020 0.000 1.155 86 H CA -0.599 55.457 56.048 0.014 0.000 1.186 86 H CB 1.664 31.438 29.762 0.020 0.000 1.799 86 H HN -0.021 nan 8.280 nan 0.000 0.541 87 A N 3.925 126.383 122.820 -0.604 0.000 2.386 87 A HA 0.460 4.797 4.320 0.028 0.000 0.311 87 A C -1.155 176.131 177.584 -0.497 0.000 1.068 87 A CA -0.853 50.955 52.037 -0.382 0.000 0.743 87 A CB 1.257 20.152 19.000 -0.175 0.000 1.258 87 A HN 0.709 nan 8.150 nan 0.000 0.429 88 N N 1.968 120.559 118.700 -0.182 0.000 2.442 88 N HA 0.319 5.076 4.740 0.028 0.000 0.274 88 N C 0.045 175.580 175.510 0.042 0.000 1.002 88 N CA -0.161 52.879 53.050 -0.016 0.000 0.910 88 N CB 1.949 40.495 38.487 0.098 0.000 1.244 88 N HN 0.722 nan 8.380 nan 0.000 0.492 89 V N 1.322 121.284 119.914 0.080 0.000 3.542 89 V HA 0.224 4.361 4.120 0.028 0.000 0.296 89 V C 1.283 177.406 176.094 0.049 0.000 1.364 89 V CA 0.299 62.657 62.300 0.096 0.000 1.118 89 V CB -0.045 31.865 31.823 0.144 0.000 0.972 89 V HN 0.543 nan 8.190 nan 0.000 0.430 90 Q N 0.659 120.482 119.800 0.038 0.000 2.389 90 Q HA 0.164 4.521 4.340 0.028 0.000 0.204 90 Q C -1.564 174.361 176.000 -0.125 0.000 0.944 90 Q CA -0.366 55.410 55.803 -0.044 0.000 0.908 90 Q CB -0.812 27.889 28.738 -0.061 0.000 1.002 90 Q HN 0.557 nan 8.270 nan 0.000 0.493 91 P HA -0.101 nan 4.420 nan 0.000 0.264 91 P C -0.087 177.167 177.300 -0.077 0.000 1.193 91 P CA 0.543 63.567 63.100 -0.126 0.000 0.763 91 P CB 0.421 32.091 31.700 -0.051 0.000 0.810 92 H N 0.535 119.588 119.070 -0.029 0.000 2.518 92 H HA 0.004 4.577 4.556 0.028 0.000 0.289 92 H C 0.979 176.296 175.328 -0.019 0.000 1.051 92 H CA 1.158 57.181 56.048 -0.041 0.000 1.280 92 H CB 0.037 29.770 29.762 -0.048 0.000 1.380 92 H HN 0.500 nan 8.280 nan 0.000 0.566 93 S N -2.898 112.865 115.700 0.106 0.000 2.636 93 S HA 0.395 4.882 4.470 0.028 0.000 0.266 93 S C 1.280 175.919 174.600 0.064 0.000 1.147 93 S CA -0.384 57.878 58.200 0.104 0.000 0.815 93 S CB 1.093 64.350 63.200 0.096 0.000 1.119 93 S HN 0.096 nan 8.310 nan 0.000 0.470 94 G N 0.767 109.606 108.800 0.065 0.000 2.422 94 G HA2 0.092 4.069 3.960 0.028 0.000 0.218 94 G HA3 0.092 4.069 3.960 0.028 0.000 0.218 94 G C 1.521 176.420 174.900 -0.002 0.000 1.146 94 G CA 1.187 46.275 45.100 -0.021 0.000 0.769 94 G HN 1.375 nan 8.290 nan 0.000 0.547 95 A N 0.268 123.123 122.820 0.060 0.000 1.883 95 A HA -0.138 4.199 4.320 0.028 0.000 0.217 95 A C 2.380 180.006 177.584 0.071 0.000 1.186 95 A CA 2.259 54.374 52.037 0.130 0.000 0.624 95 A CB -0.456 18.642 19.000 0.165 0.000 0.822 95 A HN 0.346 nan 8.150 nan 0.000 0.444 96 Q N -0.548 119.258 119.800 0.010 0.000 2.167 96 Q HA 0.088 4.445 4.340 0.028 0.000 0.202 96 Q C 2.283 178.243 176.000 -0.066 0.000 0.970 96 Q CA 1.559 57.330 55.803 -0.054 0.000 0.855 96 Q CB -0.668 28.040 28.738 -0.050 0.000 0.911 96 Q HN 0.654 nan 8.270 nan 0.000 0.438 97 A N 0.828 123.617 122.820 -0.052 0.000 1.883 97 A HA -0.250 4.087 4.320 0.028 0.000 0.217 97 A C 1.823 179.329 177.584 -0.129 0.000 1.186 97 A CA 1.842 53.835 52.037 -0.074 0.000 0.624 97 A CB -0.642 18.319 19.000 -0.065 0.000 0.822 97 A HN 0.346 nan 8.150 nan 0.000 0.444 98 N N -0.643 117.972 118.700 -0.142 0.000 2.084 98 N HA -0.157 4.600 4.740 0.028 0.000 0.190 98 N C 1.743 176.997 175.510 -0.427 0.000 1.030 98 N CA 1.701 54.544 53.050 -0.345 0.000 0.849 98 N CB -0.541 37.819 38.487 -0.212 0.000 1.012 98 N HN 0.628 nan 8.380 nan 0.000 0.423 99 M N 0.640 120.231 119.600 -0.016 0.000 2.082 99 M HA -0.205 4.292 4.480 0.028 0.000 0.258 99 M C 1.840 178.186 176.300 0.076 0.000 1.069 99 M CA 1.875 57.256 55.300 0.135 0.000 1.102 99 M CB -0.046 32.426 32.600 -0.212 0.000 1.336 99 M HN 0.199 nan 8.290 nan 0.000 0.404 100 A N -0.642 122.155 122.820 -0.038 0.000 1.902 100 A HA -0.107 4.230 4.320 0.028 0.000 0.217 100 A C 2.017 179.587 177.584 -0.023 0.000 1.181 100 A CA 1.823 53.863 52.037 0.004 0.000 0.623 100 A CB -1.071 17.914 19.000 -0.026 0.000 0.818 100 A HN 0.431 nan 8.150 nan 0.000 0.443 101 V N -0.973 118.821 119.914 -0.200 0.000 2.343 101 V HA -0.270 3.867 4.120 0.028 0.000 0.247 101 V C 2.444 178.370 176.094 -0.281 0.000 1.051 101 V CA 1.892 63.945 62.300 -0.412 0.000 1.036 101 V CB -1.144 30.363 31.823 -0.526 0.000 0.654 101 V HN 0.629 nan 8.190 nan 0.000 0.451 102 Y N -0.825 119.404 120.300 -0.119 0.000 2.165 102 Y HA -0.209 4.358 4.550 0.030 0.000 0.286 102 Y C 2.290 178.184 175.900 -0.010 0.000 1.155 102 Y CA 0.990 59.002 58.100 -0.146 0.000 1.164 102 Y CB -1.229 37.252 38.460 0.035 0.000 0.978 102 Y HN 0.290 nan 8.280 nan 0.000 0.513 103 F N 0.613 120.657 119.950 0.158 0.000 2.216 103 F HA -0.187 4.357 4.527 0.030 0.000 0.300 103 F C 2.147 177.948 175.800 0.002 0.000 1.085 103 F CA 1.764 59.838 58.000 0.124 0.000 1.326 103 F CB -0.423 38.631 39.000 0.090 0.000 1.027 103 F HN -0.054 nan 8.300 nan 0.000 0.497 104 T N -0.539 113.977 114.554 -0.064 0.000 2.770 104 T HA -0.096 4.271 4.350 0.028 0.000 0.263 104 T C 1.955 176.490 174.700 -0.275 0.000 1.039 104 T CA 1.917 63.900 62.100 -0.196 0.000 1.142 104 T CB -0.426 68.284 68.868 -0.264 0.000 0.868 104 T HN 0.236 nan 8.240 nan 0.000 0.435 105 V N -1.669 118.030 119.914 -0.359 0.000 3.621 105 V HA 0.475 4.612 4.120 0.028 0.000 0.263 105 V C 0.472 176.435 176.094 -0.219 0.000 1.272 105 V CA -0.105 61.964 62.300 -0.385 0.000 1.080 105 V CB -0.501 30.880 31.823 -0.738 0.000 0.816 105 V HN 0.225 nan 8.190 nan 0.000 0.451 106 L N 0.866 121.976 121.223 -0.189 0.000 2.330 106 L HA 0.657 5.014 4.340 0.028 0.000 0.271 106 L C -0.084 176.811 176.870 0.041 0.000 1.013 106 L CA -0.423 54.347 54.840 -0.118 0.000 0.816 106 L CB 1.907 43.745 42.059 -0.368 0.000 1.287 106 L HN 0.127 nan 8.230 nan 0.000 0.435 107 E N 0.023 120.278 120.200 0.093 0.000 2.227 107 E HA 0.188 4.555 4.350 0.028 0.000 0.268 107 E C -0.660 176.097 176.600 0.262 0.000 0.990 107 E CA -0.818 55.670 56.400 0.147 0.000 0.856 107 E CB 1.308 31.056 29.700 0.079 0.000 1.159 107 E HN 0.470 nan 8.360 nan 0.000 0.401 108 H N 0.765 119.908 119.070 0.122 0.000 3.167 108 H HA -0.105 4.468 4.556 0.028 0.000 0.306 108 H C 0.856 176.214 175.328 0.050 0.000 0.965 108 H CA 1.939 58.004 56.048 0.029 0.000 1.408 108 H CB 0.181 29.936 29.762 -0.012 0.000 1.406 108 H HN 0.843 nan 8.280 nan 0.000 0.576 109 G N 4.478 113.015 108.800 -0.438 0.000 2.195 109 G HA2 -0.253 3.724 3.960 0.028 0.000 0.246 109 G HA3 -0.253 3.724 3.960 0.028 0.000 0.246 109 G C 0.091 174.941 174.900 -0.082 0.000 0.984 109 G CA 0.224 45.135 45.100 -0.316 0.000 0.633 109 G HN 0.688 nan 8.290 nan 0.000 0.525 110 D N 1.339 121.751 120.400 0.020 0.000 2.449 110 D HA 0.411 5.068 4.640 0.028 0.000 0.236 110 D C 0.853 177.099 176.300 -0.091 0.000 1.149 110 D CA 0.836 54.826 54.000 -0.017 0.000 0.878 110 D CB 0.661 41.449 40.800 -0.020 0.000 1.198 110 D HN 0.125 nan 8.370 nan 0.000 0.446 111 T N 1.242 115.722 114.554 -0.123 0.000 2.832 111 T HA 0.406 4.773 4.350 0.028 0.000 0.296 111 T C -0.001 174.508 174.700 -0.318 0.000 0.968 111 T CA -0.532 61.454 62.100 -0.189 0.000 1.107 111 T CB 0.781 69.589 68.868 -0.099 0.000 0.916 111 T HN -0.009 nan 8.240 nan 0.000 0.517 112 V N 4.217 123.794 119.914 -0.562 0.000 2.656 112 V HA 0.529 4.666 4.120 0.028 0.000 0.307 112 V C -0.665 175.092 176.094 -0.562 0.000 1.051 112 V CA -1.041 60.810 62.300 -0.749 0.000 0.893 112 V CB 1.957 32.853 31.823 -1.545 0.000 0.999 112 V HN 0.671 nan 8.190 nan 0.000 0.426 113 L N 3.928 125.010 121.223 -0.236 0.000 2.280 113 L HA 0.950 5.307 4.340 0.028 0.000 0.287 113 L C 0.234 177.192 176.870 0.147 0.000 1.023 113 L CA 0.509 55.349 54.840 0.001 0.000 0.819 113 L CB 0.911 43.045 42.059 0.126 0.000 1.212 113 L HN 0.797 nan 8.230 nan 0.000 0.420 114 G N 3.990 112.871 108.800 0.135 0.000 2.730 114 G HA2 0.441 4.418 3.960 0.028 0.000 0.289 114 G HA3 0.441 4.418 3.960 0.028 0.000 0.289 114 G C -1.180 173.372 174.900 -0.580 0.000 1.341 114 G CA -0.979 44.150 45.100 0.048 0.000 0.932 114 G HN 0.660 nan 8.290 nan 0.000 0.481 115 M N 1.637 120.823 119.600 -0.691 0.000 2.228 115 M HA 0.148 4.645 4.480 0.028 0.000 0.351 115 M C 0.604 176.608 176.300 -0.493 0.000 1.233 115 M CA -0.614 54.103 55.300 -0.971 0.000 1.129 115 M CB 0.396 32.771 32.600 -0.374 0.000 1.604 115 M HN 0.591 nan 8.290 nan 0.000 0.457 116 N N 4.422 122.803 118.700 -0.532 0.000 2.294 116 N HA -0.086 4.671 4.740 0.028 0.000 0.263 116 N C 0.682 176.024 175.510 -0.280 0.000 1.281 116 N CA 0.352 53.136 53.050 -0.443 0.000 0.846 116 N CB 0.487 38.491 38.487 -0.806 0.000 1.061 116 N HN 0.789 nan 8.380 nan 0.000 0.478 117 L N 2.494 123.584 121.223 -0.223 0.000 2.131 117 L HA -0.175 4.182 4.340 0.028 0.000 0.210 117 L C 2.075 178.871 176.870 -0.123 0.000 1.092 117 L CA 1.273 56.014 54.840 -0.164 0.000 0.759 117 L CB -0.676 41.273 42.059 -0.184 0.000 0.903 117 L HN 0.608 nan 8.230 nan 0.000 0.435 118 S N -2.677 112.955 115.700 -0.113 0.000 2.603 118 S HA -0.054 4.433 4.470 0.028 0.000 0.220 118 S C 1.319 175.981 174.600 0.103 0.000 0.967 118 S CA 0.053 58.237 58.200 -0.028 0.000 0.920 118 S CB -0.453 62.731 63.200 -0.026 0.000 0.773 118 S HN 0.548 nan 8.310 nan 0.000 0.529 119 H N -0.183 118.789 119.070 -0.164 0.000 2.652 119 H HA 0.367 4.940 4.556 0.028 0.000 0.274 119 H C 1.516 176.813 175.328 -0.052 0.000 1.021 119 H CA 0.047 56.018 56.048 -0.129 0.000 1.187 119 H CB 0.824 30.493 29.762 -0.155 0.000 1.505 119 H HN 0.602 nan 8.280 nan 0.000 0.530 120 G N 0.581 109.413 108.800 0.053 0.000 2.672 120 G HA2 -0.183 3.794 3.960 0.028 0.000 0.197 120 G HA3 -0.183 3.794 3.960 0.028 0.000 0.197 120 G C 0.723 175.641 174.900 0.030 0.000 0.995 120 G CA -0.344 44.786 45.100 0.049 0.000 0.754 120 G HN 0.505 nan 8.290 nan 0.000 0.505 121 G N -0.017 108.782 108.800 -0.003 0.000 2.554 121 G HA2 0.425 4.402 3.960 0.028 0.000 0.238 121 G HA3 0.425 4.402 3.960 0.028 0.000 0.238 121 G C -0.128 174.748 174.900 -0.041 0.000 1.259 121 G CA 0.175 45.308 45.100 0.054 0.000 0.843 121 G HN 0.442 nan 8.290 nan 0.000 0.582 122 H N 1.339 120.213 119.070 -0.327 0.000 2.505 122 H HA 0.103 4.676 4.556 0.028 0.000 0.351 122 H C 1.503 176.577 175.328 -0.424 0.000 1.151 122 H CA -0.783 54.967 56.048 -0.496 0.000 1.339 122 H CB 1.583 30.872 29.762 -0.788 0.000 1.483 122 H HN 0.326 nan 8.280 nan 0.000 0.558 123 L N 3.303 123.981 121.223 -0.909 0.000 2.064 123 L HA -0.254 4.103 4.340 0.028 0.000 0.216 123 L C 2.330 178.981 176.870 -0.365 0.000 1.077 123 L CA 2.668 57.150 54.840 -0.597 0.000 0.766 123 L CB -0.749 40.938 42.059 -0.620 0.000 0.890 123 L HN 0.849 nan 8.230 nan 0.000 0.435 124 T N -4.856 109.607 114.554 -0.151 0.000 3.194 124 T HA -0.046 4.321 4.350 0.028 0.000 0.251 124 T C 0.874 175.604 174.700 0.050 0.000 1.132 124 T CA 0.618 62.735 62.100 0.028 0.000 1.028 124 T CB -0.966 68.088 68.868 0.311 0.000 0.976 124 T HN 0.630 nan 8.240 nan 0.000 0.535 125 H N 0.581 119.538 119.070 -0.188 0.000 2.577 125 H HA 0.494 5.067 4.556 0.028 0.000 0.306 125 H C 1.413 176.124 175.328 -1.028 0.000 1.109 125 H CA -0.453 55.394 56.048 -0.335 0.000 1.063 125 H CB 0.031 29.764 29.762 -0.049 0.000 1.535 125 H HN 0.510 nan 8.280 nan 0.000 0.532 126 G N 0.843 108.876 108.800 -1.278 0.000 2.159 126 G HA2 -0.286 3.691 3.960 0.028 0.000 0.170 126 G HA3 -0.286 3.691 3.960 0.028 0.000 0.170 126 G C 0.246 174.815 174.900 -0.551 0.000 1.007 126 G CA -0.004 44.262 45.100 -1.389 0.000 0.672 126 G HN 0.404 nan 8.290 nan 0.000 0.507 127 S N 1.307 116.757 115.700 -0.416 0.000 2.552 127 S HA 0.376 4.863 4.470 0.028 0.000 0.289 127 S C 0.102 174.584 174.600 -0.197 0.000 1.304 127 S CA 0.062 58.107 58.200 -0.258 0.000 1.063 127 S CB 1.050 64.113 63.200 -0.228 0.000 0.848 127 S HN 0.197 nan 8.310 nan 0.000 0.499 128 P HA -0.028 nan 4.420 nan 0.000 0.230 128 P C 1.014 178.282 177.300 -0.053 0.000 1.158 128 P CA 0.765 63.818 63.100 -0.079 0.000 0.769 128 P CB -0.298 31.372 31.700 -0.051 0.000 0.807 129 V N -4.490 115.390 119.914 -0.057 0.000 3.621 129 V HA 0.263 4.400 4.120 0.028 0.000 0.285 129 V C 0.761 176.845 176.094 -0.016 0.000 1.346 129 V CA -0.367 61.919 62.300 -0.023 0.000 1.104 129 V CB -0.916 30.903 31.823 -0.006 0.000 0.913 129 V HN 0.012 nan 8.190 nan 0.000 0.432 130 N N 0.607 119.272 118.700 -0.058 0.000 2.430 130 N HA 0.229 4.986 4.740 0.028 0.000 0.298 130 N C 1.002 176.494 175.510 -0.030 0.000 1.130 130 N CA -0.120 52.911 53.050 -0.032 0.000 0.894 130 N CB 2.087 40.493 38.487 -0.136 0.000 1.209 130 N HN 0.222 nan 8.380 nan 0.000 0.503 131 F N 2.231 122.197 119.950 0.026 0.000 2.192 131 F HA -0.187 4.357 4.527 0.029 0.000 0.301 131 F C 2.270 178.109 175.800 0.066 0.000 1.079 131 F CA 1.504 59.531 58.000 0.045 0.000 1.303 131 F CB -1.002 38.047 39.000 0.081 0.000 1.024 131 F HN 0.445 nan 8.300 nan 0.000 0.494 132 S N 0.452 115.542 115.700 -1.017 0.000 2.356 132 S HA -0.063 4.424 4.470 0.028 0.000 0.223 132 S C 2.289 176.755 174.600 -0.224 0.000 1.032 132 S CA 0.990 58.800 58.200 -0.649 0.000 1.005 132 S CB -1.668 61.062 63.200 -0.784 0.000 0.867 132 S HN 0.566 nan 8.310 nan 0.000 0.449 133 G N 0.485 109.104 108.800 -0.302 0.000 2.511 133 G HA2 0.086 4.063 3.960 0.028 0.000 0.217 133 G HA3 0.086 4.063 3.960 0.028 0.000 0.217 133 G C 1.323 176.194 174.900 -0.049 0.000 1.133 133 G CA 0.660 45.678 45.100 -0.137 0.000 0.792 133 G HN 0.474 nan 8.290 nan 0.000 0.539 134 V N 0.065 119.940 119.914 -0.065 0.000 2.446 134 V HA -0.075 4.062 4.120 0.028 0.000 0.244 134 V C 2.580 178.637 176.094 -0.061 0.000 1.039 134 V CA 1.952 64.235 62.300 -0.028 0.000 1.045 134 V CB 0.224 32.057 31.823 0.016 0.000 0.681 134 V HN 0.417 nan 8.190 nan 0.000 0.459 135 Q N -0.822 118.882 119.800 -0.161 0.000 2.212 135 Q HA 0.040 4.397 4.340 0.028 0.000 0.199 135 Q C -0.081 175.501 176.000 -0.698 0.000 0.950 135 Q CA 1.067 56.630 55.803 -0.400 0.000 0.863 135 Q CB 0.189 28.570 28.738 -0.594 0.000 0.944 135 Q HN 0.650 nan 8.270 nan 0.000 0.465 136 Y N -0.869 119.416 120.300 -0.026 0.000 2.602 136 Y HA 0.410 4.976 4.550 0.028 0.000 0.342 136 Y C -0.555 175.314 175.900 -0.051 0.000 1.029 136 Y CA -1.901 56.140 58.100 -0.099 0.000 1.080 136 Y CB 0.816 39.179 38.460 -0.160 0.000 1.284 136 Y HN -0.167 nan 8.280 nan 0.000 0.485 137 N N 1.300 120.008 118.700 0.014 0.000 2.602 137 N HA 0.226 4.983 4.740 0.028 0.000 0.238 137 N C -1.768 173.685 175.510 -0.094 0.000 1.084 137 N CA -0.115 52.916 53.050 -0.032 0.000 0.952 137 N CB -0.315 38.129 38.487 -0.071 0.000 1.244 137 N HN 0.413 nan 8.380 nan 0.000 0.512 138 F N 2.437 122.319 119.950 -0.113 0.000 2.427 138 F HA 0.265 4.809 4.527 0.029 0.000 0.352 138 F C 0.720 176.415 175.800 -0.174 0.000 1.100 138 F CA -0.430 57.486 58.000 -0.140 0.000 1.191 138 F CB 0.861 39.778 39.000 -0.138 0.000 1.128 138 F HN 0.132 nan 8.300 nan 0.000 0.533 139 V N 0.758 120.618 119.914 -0.090 0.000 2.919 139 V HA 0.984 5.121 4.120 0.028 0.000 0.316 139 V C -0.601 175.445 176.094 -0.080 0.000 1.077 139 V CA -1.156 61.032 62.300 -0.186 0.000 0.977 139 V CB 1.394 32.905 31.823 -0.519 0.000 1.039 139 V HN 0.885 nan 8.190 nan 0.000 0.441 140 A N 2.203 124.962 122.820 -0.102 0.000 2.386 140 A HA 0.915 5.252 4.320 0.028 0.000 0.311 140 A C -0.961 176.580 177.584 -0.073 0.000 1.068 140 A CA -0.732 51.215 52.037 -0.151 0.000 0.743 140 A CB 1.381 20.248 19.000 -0.222 0.000 1.258 140 A HN 1.510 nan 8.150 nan 0.000 0.429 141 Y N 0.108 120.390 120.300 -0.030 0.000 2.453 141 Y HA 0.825 5.391 4.550 0.028 0.000 0.326 141 Y C 0.485 176.342 175.900 -0.071 0.000 1.186 141 Y CA -0.866 57.215 58.100 -0.031 0.000 1.200 141 Y CB 0.950 39.401 38.460 -0.016 0.000 1.247 141 Y HN 0.766 nan 8.280 nan 0.000 0.482 142 G N 0.369 109.272 108.800 0.171 0.000 2.600 142 G HA2 0.572 4.549 3.960 0.028 0.000 0.303 142 G HA3 0.572 4.549 3.960 0.028 0.000 0.303 142 G C -0.972 174.132 174.900 0.340 0.000 1.253 142 G CA -0.765 44.460 45.100 0.208 0.000 0.974 142 G HN 1.064 nan 8.290 nan 0.000 0.483 143 V N -1.504 118.697 119.914 0.479 0.000 2.904 143 V HA 0.449 4.586 4.120 0.028 0.000 0.305 143 V C 0.348 176.644 176.094 0.336 0.000 1.067 143 V CA -1.128 61.353 62.300 0.302 0.000 1.044 143 V CB 1.661 33.645 31.823 0.270 0.000 1.050 143 V HN 0.695 nan 8.190 nan 0.000 0.475 144 D N 3.273 123.807 120.400 0.224 0.000 2.488 144 D HA 0.117 4.774 4.640 0.028 0.000 0.238 144 D C -1.749 174.626 176.300 0.125 0.000 1.138 144 D CA -1.013 53.073 54.000 0.143 0.000 0.873 144 D CB 1.957 42.796 40.800 0.066 0.000 1.183 144 D HN 0.446 nan 8.370 nan 0.000 0.458 145 P HA -0.053 nan 4.420 nan 0.000 0.223 145 P C 0.477 177.654 177.300 -0.206 0.000 1.151 145 P CA 0.909 63.848 63.100 -0.269 0.000 0.787 145 P CB 0.481 31.849 31.700 -0.552 0.000 0.788 146 E N -1.380 118.682 120.200 -0.230 0.000 2.132 146 E HA -0.037 4.330 4.350 0.028 0.000 0.193 146 E C 1.958 178.274 176.600 -0.473 0.000 0.951 146 E CA 1.439 57.664 56.400 -0.292 0.000 0.843 146 E CB -1.016 28.590 29.700 -0.157 0.000 0.807 146 E HN 0.220 nan 8.360 nan 0.000 0.467 147 T N -2.845 111.528 114.554 -0.301 0.000 3.067 147 T HA -0.022 4.345 4.350 0.028 0.000 0.257 147 T C 0.160 174.769 174.700 -0.153 0.000 1.105 147 T CA 0.769 62.748 62.100 -0.202 0.000 1.104 147 T CB -0.398 68.443 68.868 -0.045 0.000 0.925 147 T HN 0.345 nan 8.240 nan 0.000 0.498 148 H N -0.710 118.418 119.070 0.096 0.000 3.010 148 H HA -0.104 4.469 4.556 0.029 0.000 0.272 148 H C -0.400 175.066 175.328 0.230 0.000 1.151 148 H CA 0.157 56.285 56.048 0.134 0.000 1.159 148 H CB -2.448 27.368 29.762 0.089 0.000 1.295 148 H HN 0.349 nan 8.280 nan 0.000 0.344 149 V N 1.313 121.395 119.914 0.281 0.000 2.567 149 V HA 0.142 4.279 4.120 0.028 0.000 0.289 149 V C 1.358 177.618 176.094 0.276 0.000 1.049 149 V CA -0.552 61.963 62.300 0.359 0.000 0.969 149 V CB 1.465 33.436 31.823 0.247 0.000 0.995 149 V HN 0.206 nan 8.190 nan 0.000 0.471 150 I N 3.450 124.149 120.570 0.215 0.000 2.906 150 I HA -0.078 4.109 4.170 0.028 0.000 0.301 150 I C 0.671 176.676 176.117 -0.186 0.000 1.221 150 I CA 0.629 61.857 61.300 -0.121 0.000 1.435 150 I CB 0.066 37.781 38.000 -0.474 0.000 1.345 150 I HN 0.649 nan 8.210 nan 0.000 0.558 151 D N 6.988 127.321 120.400 -0.112 0.000 2.393 151 D HA 0.044 4.702 4.640 0.028 0.000 0.232 151 D C 0.559 176.733 176.300 -0.210 0.000 1.192 151 D CA -0.053 53.913 54.000 -0.057 0.000 0.882 151 D CB 0.457 41.285 40.800 0.046 0.000 1.038 151 D HN 0.328 nan 8.370 nan 0.000 0.499 152 Y N 1.602 121.830 120.300 -0.119 0.000 2.352 152 Y HA -0.108 4.459 4.550 0.028 0.000 0.292 152 Y C 1.981 177.768 175.900 -0.188 0.000 1.136 152 Y CA 0.687 58.640 58.100 -0.245 0.000 1.227 152 Y CB 0.214 38.520 38.460 -0.256 0.000 0.991 152 Y HN 0.401 nan 8.280 nan 0.000 0.545 153 D N -0.223 120.186 120.400 0.016 0.000 2.178 153 D HA -0.165 4.492 4.640 0.028 0.000 0.202 153 D C 1.508 177.797 176.300 -0.017 0.000 0.974 153 D CA 1.405 55.402 54.000 -0.004 0.000 0.841 153 D CB -0.182 40.625 40.800 0.012 0.000 0.953 153 D HN 0.416 nan 8.370 nan 0.000 0.478 154 D N 0.369 120.758 120.400 -0.018 0.000 2.123 154 D HA -0.110 4.547 4.640 0.028 0.000 0.200 154 D C 2.149 178.444 176.300 -0.008 0.000 0.976 154 D CA 0.483 54.492 54.000 0.016 0.000 0.831 154 D CB 0.180 41.020 40.800 0.067 0.000 0.974 154 D HN -0.112 nan 8.370 nan 0.000 0.469 155 V N 0.630 120.455 119.914 -0.150 0.000 2.282 155 V HA -0.266 3.871 4.120 0.028 0.000 0.249 155 V C 2.630 178.645 176.094 -0.133 0.000 1.057 155 V CA 2.161 64.293 62.300 -0.280 0.000 1.032 155 V CB -0.640 30.738 31.823 -0.742 0.000 0.645 155 V HN 0.229 nan 8.190 nan 0.000 0.447 156 R N -0.102 120.329 120.500 -0.115 0.000 2.073 156 R HA -0.218 4.139 4.340 0.028 0.000 0.234 156 R C 2.442 178.731 176.300 -0.019 0.000 1.134 156 R CA 2.072 58.136 56.100 -0.060 0.000 0.952 156 R CB -0.280 29.989 30.300 -0.051 0.000 0.850 156 R HN 0.697 nan 8.270 nan 0.000 0.433 157 E N 0.217 120.413 120.200 -0.007 0.000 2.051 157 E HA -0.199 4.168 4.350 0.028 0.000 0.192 157 E C 1.620 178.235 176.600 0.024 0.000 0.991 157 E CA 1.144 57.547 56.400 0.005 0.000 0.799 157 E CB 0.180 29.887 29.700 0.011 0.000 0.748 157 E HN 0.152 nan 8.360 nan 0.000 0.449 158 K N 0.307 120.754 120.400 0.078 0.000 2.063 158 K HA -0.143 4.194 4.320 0.028 0.000 0.208 158 K C 2.119 178.823 176.600 0.174 0.000 1.048 158 K CA 1.135 57.535 56.287 0.188 0.000 0.928 158 K CB -0.500 32.141 32.500 0.235 0.000 0.713 158 K HN 0.208 nan 8.250 nan 0.000 0.442 159 A N 1.667 124.546 122.820 0.099 0.000 1.902 159 A HA -0.182 4.155 4.320 0.028 0.000 0.217 159 A C 2.238 179.846 177.584 0.040 0.000 1.181 159 A CA 1.496 53.577 52.037 0.073 0.000 0.623 159 A CB -0.387 18.637 19.000 0.041 0.000 0.818 159 A HN 0.274 nan 8.150 nan 0.000 0.443 160 R N -1.405 119.101 120.500 0.011 0.000 2.115 160 R HA 0.010 4.367 4.340 0.028 0.000 0.226 160 R C 2.080 178.354 176.300 -0.043 0.000 1.100 160 R CA 1.140 57.232 56.100 -0.014 0.000 0.980 160 R CB -0.384 29.904 30.300 -0.019 0.000 0.875 160 R HN 0.490 nan 8.270 nan 0.000 0.445 161 L N 0.039 121.210 121.223 -0.086 0.000 2.023 161 L HA -0.104 4.253 4.340 0.028 0.000 0.205 161 L C 1.834 178.555 176.870 -0.249 0.000 1.073 161 L CA 1.890 56.600 54.840 -0.216 0.000 0.745 161 L CB -0.316 41.522 42.059 -0.368 0.000 0.900 161 L HN 0.185 nan 8.230 nan 0.000 0.435 162 H N 0.036 119.105 119.070 -0.003 0.000 2.562 162 H HA 0.229 4.802 4.556 0.029 0.000 0.267 162 H C 0.036 175.353 175.328 -0.018 0.000 0.959 162 H CA 0.166 56.208 56.048 -0.010 0.000 1.204 162 H CB 0.269 30.024 29.762 -0.011 0.000 1.430 162 H HN 0.162 nan 8.280 nan 0.000 0.545 163 R N 0.461 121.007 120.500 0.076 0.000 3.146 163 R HA -0.100 4.257 4.340 0.028 0.000 0.250 163 R C -2.626 173.690 176.300 0.026 0.000 0.912 163 R CA 0.005 56.126 56.100 0.035 0.000 0.633 163 R CB -2.395 27.913 30.300 0.014 0.000 1.180 163 R HN 0.436 nan 8.270 nan 0.000 0.464 164 P HA 0.079 nan 4.420 nan 0.000 0.272 164 P C 0.641 177.929 177.300 -0.020 0.000 1.223 164 P CA -0.274 62.812 63.100 -0.024 0.000 0.784 164 P CB 0.882 32.563 31.700 -0.032 0.000 0.923 165 K N 0.649 121.024 120.400 -0.042 0.000 2.228 165 K HA -0.003 4.334 4.320 0.028 0.000 0.202 165 K C 0.332 176.972 176.600 0.066 0.000 1.051 165 K CA 0.614 56.906 56.287 0.008 0.000 0.960 165 K CB -0.007 32.492 32.500 -0.001 0.000 0.743 165 K HN 0.311 nan 8.250 nan 0.000 0.458 166 L N 0.896 122.112 121.223 -0.011 0.000 2.431 166 L HA 0.457 4.814 4.340 0.028 0.000 0.266 166 L C -1.547 175.327 176.870 0.007 0.000 0.978 166 L CA -0.606 54.253 54.840 0.032 0.000 0.822 166 L CB 1.930 43.950 42.059 -0.065 0.000 1.310 166 L HN -0.080 nan 8.230 nan 0.000 0.409 167 I N 4.902 125.537 120.570 0.108 0.000 2.404 167 I HA 0.508 4.695 4.170 0.028 0.000 0.293 167 I C -0.781 175.422 176.117 0.144 0.000 0.992 167 I CA -0.973 60.418 61.300 0.151 0.000 1.149 167 I CB 1.980 40.118 38.000 0.231 0.000 1.315 167 I HN 0.251 nan 8.210 nan 0.000 0.446 168 V N 5.497 125.490 119.914 0.132 0.000 2.398 168 V HA 0.706 4.843 4.120 0.028 0.000 0.286 168 V C 0.223 176.301 176.094 -0.027 0.000 1.026 168 V CA -0.433 61.880 62.300 0.022 0.000 0.868 168 V CB 1.454 33.245 31.823 -0.054 0.000 0.982 168 V HN 0.840 nan 8.190 nan 0.000 0.443 169 A N 4.078 126.765 122.820 -0.222 0.000 2.355 169 A HA 1.055 5.392 4.320 0.028 0.000 0.324 169 A C -0.012 177.482 177.584 -0.149 0.000 1.117 169 A CA 0.042 51.810 52.037 -0.448 0.000 0.785 169 A CB 1.559 19.926 19.000 -1.055 0.000 1.254 169 A HN 2.464 nan 8.150 nan 0.000 0.453 170 A N -0.680 122.126 122.820 -0.023 0.000 2.435 170 A HA 0.577 4.914 4.320 0.028 0.000 0.686 170 A C -0.359 177.350 177.584 0.208 0.000 0.139 170 A CA -0.039 52.078 52.037 0.132 0.000 0.029 170 A CB -1.412 17.666 19.000 0.130 0.000 3.972 170 A HN 2.962 nan 8.150 nan 0.000 0.548 171 A N -0.561 122.397 122.820 0.231 0.000 2.610 171 A HA 0.875 5.212 4.320 0.028 0.000 0.291 171 A C 0.417 178.079 177.584 0.131 0.000 1.086 171 A CA 0.550 52.707 52.037 0.200 0.000 0.677 171 A CB 0.900 20.007 19.000 0.178 0.000 1.278 171 A HN 1.990 nan 8.150 nan 0.000 0.414 172 S N -0.313 115.417 115.700 0.049 0.000 2.512 172 S HA 0.425 4.912 4.470 0.028 0.000 0.216 172 S C 0.756 175.145 174.600 -0.353 0.000 1.006 172 S CA 0.749 58.867 58.200 -0.136 0.000 0.915 172 S CB 0.682 63.959 63.200 0.130 0.000 0.824 172 S HN 1.714 nan 8.310 nan 0.000 0.497 173 A N 0.735 123.478 122.820 -0.128 0.000 2.897 173 A HA 0.460 4.797 4.320 0.028 0.000 0.230 173 A C -0.859 176.746 177.584 0.035 0.000 0.896 173 A CA -0.299 51.675 52.037 -0.105 0.000 1.114 173 A CB 0.085 19.037 19.000 -0.080 0.000 1.230 173 A HN 0.317 nan 8.150 nan 0.000 0.481 174 Y N 1.821 122.076 120.300 -0.074 0.000 2.356 174 Y HA 0.539 5.106 4.550 0.028 0.000 0.334 174 Y C -2.198 173.703 175.900 0.002 0.000 0.958 174 Y CA -2.373 55.726 58.100 -0.001 0.000 1.196 174 Y CB 2.094 40.595 38.460 0.067 0.000 1.137 174 Y HN 0.221 nan 8.280 nan 0.000 0.485 175 P HA 0.092 nan 4.420 nan 0.000 0.249 175 P C -0.289 176.803 177.300 -0.347 0.000 1.229 175 P CA 0.604 63.526 63.100 -0.297 0.000 0.788 175 P CB 0.490 32.063 31.700 -0.211 0.000 1.072 176 R N -0.156 119.928 120.500 -0.693 0.000 2.892 176 R HA 0.485 4.842 4.340 0.028 0.000 0.265 176 R C 0.375 176.620 176.300 -0.091 0.000 1.025 176 R CA -1.480 54.375 56.100 -0.408 0.000 0.982 176 R CB 0.813 30.860 30.300 -0.421 0.000 1.185 176 R HN -0.001 nan 8.270 nan 0.000 0.484 177 I N 2.230 122.813 120.570 0.022 0.000 2.710 177 I HA -0.006 4.181 4.170 0.028 0.000 0.286 177 I C 0.593 176.815 176.117 0.174 0.000 1.181 177 I CA 0.528 61.848 61.300 0.034 0.000 1.430 177 I CB 0.268 38.131 38.000 -0.229 0.000 1.367 177 I HN 0.235 nan 8.210 nan 0.000 0.577 178 I N 5.625 126.301 120.570 0.176 0.000 2.365 178 I HA 0.093 4.280 4.170 0.028 0.000 0.291 178 I C 0.244 176.119 176.117 -0.402 0.000 1.004 178 I CA -0.293 61.024 61.300 0.027 0.000 1.311 178 I CB 0.920 38.878 38.000 -0.071 0.000 1.401 178 I HN 0.500 nan 8.210 nan 0.000 0.491 179 D N 6.472 126.829 120.400 -0.071 0.000 2.468 179 D HA 0.137 4.794 4.640 0.028 0.000 0.218 179 D C 0.728 176.977 176.300 -0.085 0.000 1.155 179 D CA -0.057 53.802 54.000 -0.236 0.000 0.924 179 D CB 0.316 40.860 40.800 -0.428 0.000 1.029 179 D HN 0.346 nan 8.370 nan 0.000 0.515 180 F N 1.791 121.741 119.950 -0.000 0.000 2.293 180 F HA -0.087 4.457 4.527 0.028 0.000 0.300 180 F C 2.507 178.108 175.800 -0.332 0.000 1.086 180 F CA 0.514 58.478 58.000 -0.060 0.000 1.375 180 F CB -0.046 38.915 39.000 -0.065 0.000 1.045 180 F HN 0.430 nan 8.300 nan 0.000 0.516 181 A N 0.613 123.082 122.820 -0.585 0.000 1.902 181 A HA -0.207 4.130 4.320 0.028 0.000 0.217 181 A C 2.207 179.705 177.584 -0.143 0.000 1.181 181 A CA 1.629 53.363 52.037 -0.505 0.000 0.623 181 A CB -0.554 18.193 19.000 -0.422 0.000 0.818 181 A HN 0.294 nan 8.150 nan 0.000 0.443 182 K N -1.560 118.737 120.400 -0.171 0.000 2.057 182 K HA -0.079 4.258 4.320 0.028 0.000 0.206 182 K C 1.688 178.248 176.600 -0.067 0.000 1.050 182 K CA 1.442 57.621 56.287 -0.181 0.000 0.935 182 K CB -0.340 31.886 32.500 -0.456 0.000 0.715 182 K HN 0.467 nan 8.250 nan 0.000 0.439 183 F N 1.183 121.163 119.950 0.049 0.000 2.126 183 F HA -0.211 4.333 4.527 0.030 0.000 0.299 183 F C 2.628 178.474 175.800 0.076 0.000 1.096 183 F CA 1.351 59.403 58.000 0.086 0.000 1.255 183 F CB -0.189 38.902 39.000 0.152 0.000 0.997 183 F HN -0.057 nan 8.300 nan 0.000 0.479 184 R N 0.958 121.614 120.500 0.260 0.000 2.092 184 R HA -0.125 4.232 4.340 0.028 0.000 0.231 184 R C 1.897 178.272 176.300 0.126 0.000 1.119 184 R CA 1.659 57.875 56.100 0.195 0.000 0.970 184 R CB -0.674 29.757 30.300 0.219 0.000 0.864 184 R HN 0.341 nan 8.270 nan 0.000 0.440 185 E N -0.232 120.015 120.200 0.078 0.000 2.058 185 E HA -0.203 4.164 4.350 0.028 0.000 0.194 185 E C 2.000 178.616 176.600 0.027 0.000 0.997 185 E CA 1.819 58.241 56.400 0.037 0.000 0.801 185 E CB -0.235 29.462 29.700 -0.005 0.000 0.746 185 E HN 0.362 nan 8.360 nan 0.000 0.450 186 I N 0.963 121.541 120.570 0.014 0.000 2.252 186 I HA -0.253 3.935 4.170 0.028 0.000 0.245 186 I C 2.564 178.707 176.117 0.042 0.000 1.102 186 I CA 0.859 62.160 61.300 0.000 0.000 1.385 186 I CB -0.334 37.629 38.000 -0.061 0.000 1.064 186 I HN 0.086 nan 8.210 nan 0.000 0.414 187 A N 0.707 123.583 122.820 0.094 0.000 1.892 187 A HA -0.280 4.057 4.320 0.028 0.000 0.218 187 A C 1.958 179.590 177.584 0.079 0.000 1.188 187 A CA 2.344 54.451 52.037 0.116 0.000 0.631 187 A CB -0.711 18.405 19.000 0.194 0.000 0.822 187 A HN 0.354 nan 8.150 nan 0.000 0.447 188 D N -0.865 119.583 120.400 0.080 0.000 2.144 188 D HA -0.148 4.509 4.640 0.028 0.000 0.199 188 D C 1.889 178.204 176.300 0.026 0.000 0.984 188 D CA 1.435 55.468 54.000 0.055 0.000 0.834 188 D CB -0.353 40.481 40.800 0.057 0.000 0.955 188 D HN 0.747 nan 8.370 nan 0.000 0.465 189 E N 0.315 120.528 120.200 0.021 0.000 2.110 189 E HA -0.140 4.227 4.350 0.028 0.000 0.193 189 E C 1.739 178.341 176.600 0.003 0.000 0.988 189 E CA 1.166 57.571 56.400 0.008 0.000 0.804 189 E CB 0.287 29.988 29.700 0.002 0.000 0.745 189 E HN 0.233 nan 8.360 nan 0.000 0.458 190 V N -3.231 116.687 119.914 0.007 0.000 3.621 190 V HA 0.420 4.557 4.120 0.028 0.000 0.285 190 V C 1.022 177.109 176.094 -0.012 0.000 1.346 190 V CA 0.385 62.686 62.300 0.001 0.000 1.104 190 V CB 0.007 31.836 31.823 0.010 0.000 0.913 190 V HN 0.275 nan 8.190 nan 0.000 0.432 191 G N 0.404 109.192 108.800 -0.021 0.000 2.246 191 G HA2 -0.007 3.970 3.960 0.028 0.000 0.273 191 G HA3 -0.007 3.970 3.960 0.028 0.000 0.273 191 G C 0.198 175.034 174.900 -0.107 0.000 1.055 191 G CA 0.409 45.472 45.100 -0.062 0.000 0.851 191 G HN 1.668 nan 8.290 nan 0.000 0.500 192 A N -0.611 122.173 122.820 -0.061 0.000 2.312 192 A HA 0.826 5.163 4.320 0.028 0.000 0.328 192 A C 0.044 177.589 177.584 -0.065 0.000 1.158 192 A CA -0.811 51.197 52.037 -0.048 0.000 0.821 192 A CB 0.857 19.882 19.000 0.043 0.000 1.170 192 A HN 0.546 nan 8.150 nan 0.000 0.490 193 Y N 0.128 120.420 120.300 -0.014 0.000 2.457 193 Y HA 0.337 4.905 4.550 0.029 0.000 0.341 193 Y C 0.316 176.348 175.900 0.219 0.000 1.240 193 Y CA 0.406 58.491 58.100 -0.025 0.000 1.437 193 Y CB 0.628 39.065 38.460 -0.039 0.000 1.328 193 Y HN 0.547 nan 8.280 nan 0.000 0.588 194 L N 4.942 126.551 121.223 0.642 0.000 2.305 194 L HA 0.504 4.861 4.340 0.028 0.000 0.284 194 L C -0.817 176.250 176.870 0.328 0.000 1.013 194 L CA -0.840 54.229 54.840 0.381 0.000 0.819 194 L CB 1.126 43.352 42.059 0.277 0.000 1.227 194 L HN 0.727 nan 8.230 nan 0.000 0.417 195 M N 5.791 125.525 119.600 0.224 0.000 2.227 195 M HA 0.596 5.093 4.480 0.028 0.000 0.335 195 M C -1.698 174.608 176.300 0.011 0.000 1.053 195 M CA -0.620 54.773 55.300 0.156 0.000 0.973 195 M CB 1.542 34.219 32.600 0.128 0.000 1.623 195 M HN 0.412 nan 8.290 nan 0.000 0.434 196 V N 4.285 124.164 119.914 -0.060 0.000 2.370 196 V HA 0.277 4.414 4.120 0.028 0.000 0.283 196 V C -0.601 175.420 176.094 -0.121 0.000 1.023 196 V CA -0.572 61.636 62.300 -0.152 0.000 0.857 196 V CB 1.543 33.140 31.823 -0.376 0.000 0.985 196 V HN 0.763 nan 8.190 nan 0.000 0.443 197 D N 5.700 126.058 120.400 -0.070 0.000 2.456 197 D HA 0.259 4.916 4.640 0.028 0.000 0.219 197 D C 0.731 177.028 176.300 -0.006 0.000 1.126 197 D CA -0.458 53.531 54.000 -0.019 0.000 0.890 197 D CB 1.160 42.030 40.800 0.117 0.000 1.025 197 D HN 0.609 nan 8.370 nan 0.000 0.511 198 M N 1.662 121.213 119.600 -0.082 0.000 2.530 198 M HA 0.375 4.872 4.480 0.028 0.000 0.231 198 M C 1.358 177.617 176.300 -0.069 0.000 1.180 198 M CA -0.378 54.880 55.300 -0.071 0.000 0.985 198 M CB 0.719 33.227 32.600 -0.154 0.000 1.623 198 M HN 0.127 nan 8.290 nan 0.000 0.475 199 A N 1.193 123.968 122.820 -0.075 0.000 1.896 199 A HA -0.242 4.095 4.320 0.028 0.000 0.220 199 A C 2.111 179.612 177.584 -0.138 0.000 1.206 199 A CA 2.120 54.072 52.037 -0.142 0.000 0.647 199 A CB -1.375 17.512 19.000 -0.188 0.000 0.828 199 A HN 0.753 nan 8.150 nan 0.000 0.455 200 H N -0.488 118.540 119.070 -0.070 0.000 2.423 200 H HA -0.031 4.544 4.556 0.031 0.000 0.297 200 H C 1.870 177.070 175.328 -0.212 0.000 1.075 200 H CA 1.773 57.793 56.048 -0.047 0.000 1.342 200 H CB 0.011 29.867 29.762 0.158 0.000 1.395 200 H HN 0.733 nan 8.280 nan 0.000 0.530 201 I N -2.958 117.599 120.570 -0.022 0.000 4.018 201 I HA 0.341 4.528 4.170 0.028 0.000 0.337 201 I C 2.227 178.330 176.117 -0.024 0.000 1.327 201 I CA 0.231 61.480 61.300 -0.085 0.000 1.100 201 I CB 0.161 38.081 38.000 -0.133 0.000 1.025 201 I HN -0.099 nan 8.210 nan 0.000 0.396 202 A N 2.275 125.088 122.820 -0.011 0.000 1.948 202 A HA -0.097 4.240 4.320 0.028 0.000 0.220 202 A C 2.343 180.092 177.584 0.275 0.000 1.177 202 A CA 2.133 54.225 52.037 0.093 0.000 0.636 202 A CB -1.440 17.565 19.000 0.009 0.000 0.815 202 A HN 0.548 nan 8.150 nan 0.000 0.449 203 G N -0.296 108.638 108.800 0.224 0.000 2.408 203 G HA2 -0.122 3.855 3.960 0.028 0.000 0.217 203 G HA3 -0.122 3.855 3.960 0.028 0.000 0.217 203 G C 1.528 176.631 174.900 0.338 0.000 1.150 203 G CA 0.998 46.337 45.100 0.398 0.000 0.776 203 G HN 0.460 nan 8.290 nan 0.000 0.542 204 L N 0.249 121.577 121.223 0.175 0.000 2.056 204 L HA -0.052 4.305 4.340 0.028 0.000 0.207 204 L C 2.949 179.954 176.870 0.224 0.000 1.078 204 L CA 0.340 55.273 54.840 0.155 0.000 0.749 204 L CB -0.717 41.421 42.059 0.131 0.000 0.901 204 L HN 0.059 nan 8.230 nan 0.000 0.433 205 V N 0.628 120.699 119.914 0.262 0.000 2.287 205 V HA -0.321 3.816 4.120 0.028 0.000 0.248 205 V C 2.864 179.113 176.094 0.257 0.000 1.053 205 V CA 1.959 64.449 62.300 0.318 0.000 1.027 205 V CB -0.941 31.099 31.823 0.361 0.000 0.646 205 V HN 0.493 nan 8.190 nan 0.000 0.447 206 A N -0.224 122.732 122.820 0.226 0.000 1.978 206 A HA -0.105 4.232 4.320 0.028 0.000 0.220 206 A C 2.165 179.780 177.584 0.052 0.000 1.170 206 A CA 2.078 54.061 52.037 -0.090 0.000 0.636 206 A CB -0.561 18.317 19.000 -0.203 0.000 0.810 206 A HN 0.649 nan 8.150 nan 0.000 0.448 207 A N -1.954 120.980 122.820 0.190 0.000 2.275 207 A HA 0.441 4.778 4.320 0.028 0.000 0.212 207 A C 1.661 179.310 177.584 0.110 0.000 1.201 207 A CA 1.048 53.188 52.037 0.172 0.000 0.843 207 A CB -0.887 18.211 19.000 0.162 0.000 0.873 207 A HN 1.895 nan 8.150 nan 0.000 0.492 208 G N -0.739 108.131 108.800 0.117 0.000 2.176 208 G HA2 -0.242 3.735 3.960 0.028 0.000 0.252 208 G HA3 -0.242 3.735 3.960 0.028 0.000 0.252 208 G C 0.514 175.480 174.900 0.110 0.000 1.024 208 G CA 0.581 45.747 45.100 0.110 0.000 0.755 208 G HN 0.557 nan 8.290 nan 0.000 0.507 209 L N -0.568 120.735 121.223 0.132 0.000 2.693 209 L HA 0.373 4.730 4.340 0.028 0.000 0.235 209 L C 0.886 177.859 176.870 0.173 0.000 1.127 209 L CA -0.222 54.687 54.840 0.115 0.000 0.914 209 L CB 0.287 42.392 42.059 0.078 0.000 1.193 209 L HN 0.405 nan 8.230 nan 0.000 0.502 210 H N 0.605 119.751 119.070 0.125 0.000 2.806 210 H HA 0.366 4.939 4.556 0.029 0.000 0.367 210 H C -2.707 172.742 175.328 0.202 0.000 1.136 210 H CA -1.845 54.296 56.048 0.155 0.000 1.178 210 H CB 2.793 32.668 29.762 0.188 0.000 1.718 210 H HN -0.248 nan 8.280 nan 0.000 0.540 211 P HA -0.068 nan 4.420 nan 0.000 0.265 211 P C -0.205 177.458 177.300 0.605 0.000 1.187 211 P CA 0.197 63.485 63.100 0.313 0.000 0.766 211 P CB 0.470 32.270 31.700 0.167 0.000 0.820 212 N N 4.287 123.254 118.700 0.444 0.000 2.430 212 N HA 0.090 4.847 4.740 0.028 0.000 0.265 212 N C -1.481 174.212 175.510 0.305 0.000 1.100 212 N CA -2.220 51.037 53.050 0.346 0.000 0.961 212 N CB 0.431 39.059 38.487 0.234 0.000 1.075 212 N HN 0.221 nan 8.380 nan 0.000 0.478 213 P HA -0.070 nan 4.420 nan 0.000 0.229 213 P C 1.357 178.578 177.300 -0.131 0.000 1.160 213 P CA 0.388 63.219 63.100 -0.448 0.000 0.777 213 P CB 0.509 31.520 31.700 -1.148 0.000 0.814 214 V N 1.975 121.836 119.914 -0.089 0.000 2.282 214 V HA -0.177 3.960 4.120 0.028 0.000 0.249 214 V C -0.231 175.794 176.094 -0.115 0.000 1.057 214 V CA 2.712 64.960 62.300 -0.086 0.000 1.032 214 V CB -2.529 29.275 31.823 -0.031 0.000 0.645 214 V HN 0.207 nan 8.190 nan 0.000 0.447 215 P HA -0.108 nan 4.420 nan 0.000 0.222 215 P C 0.882 177.924 177.300 -0.430 0.000 1.147 215 P CA 1.460 64.347 63.100 -0.355 0.000 0.790 215 P CB -0.074 31.295 31.700 -0.552 0.000 0.780 216 Y N -1.332 118.939 120.300 -0.049 0.000 2.498 216 Y HA 0.438 5.005 4.550 0.028 0.000 0.259 216 Y C 1.331 177.152 175.900 -0.132 0.000 1.086 216 Y CA -0.349 57.725 58.100 -0.043 0.000 1.287 216 Y CB -0.327 38.179 38.460 0.076 0.000 1.146 216 Y HN -0.200 nan 8.280 nan 0.000 0.523 217 A N -0.541 122.254 122.820 -0.041 0.000 2.312 217 A HA 0.394 4.731 4.320 0.028 0.000 0.326 217 A C -0.098 177.352 177.584 -0.223 0.000 1.172 217 A CA -0.436 51.534 52.037 -0.112 0.000 0.821 217 A CB 0.328 19.267 19.000 -0.102 0.000 1.166 217 A HN 0.458 nan 8.150 nan 0.000 0.493 218 H N 0.853 119.850 119.070 -0.121 0.000 2.395 218 H HA 0.119 4.692 4.556 0.028 0.000 0.299 218 H C -0.654 174.166 175.328 -0.848 0.000 1.070 218 H CA 2.019 57.802 56.048 -0.440 0.000 1.356 218 H CB -0.016 29.365 29.762 -0.635 0.000 1.401 218 H HN 0.579 nan 8.280 nan 0.000 0.524 219 F N -0.463 119.497 119.950 0.017 0.000 2.556 219 F HA 0.489 5.033 4.527 0.028 0.000 0.314 219 F C -0.858 174.884 175.800 -0.096 0.000 1.106 219 F CA -1.223 56.739 58.000 -0.064 0.000 0.911 219 F CB 1.955 40.874 39.000 -0.135 0.000 1.190 219 F HN -0.339 nan 8.300 nan 0.000 0.448 220 V N 1.560 121.501 119.914 0.045 0.000 2.487 220 V HA 0.610 4.747 4.120 0.028 0.000 0.298 220 V C -0.299 175.738 176.094 -0.095 0.000 1.028 220 V CA -0.732 61.516 62.300 -0.087 0.000 0.860 220 V CB 1.987 33.691 31.823 -0.197 0.000 0.991 220 V HN 0.890 nan 8.190 nan 0.000 0.427 221 T N 0.668 115.156 114.554 -0.110 0.000 2.940 221 T HA 0.842 5.209 4.350 0.028 0.000 0.288 221 T C -0.344 174.265 174.700 -0.153 0.000 1.033 221 T CA -0.682 61.347 62.100 -0.118 0.000 1.033 221 T CB 2.133 70.938 68.868 -0.104 0.000 1.079 221 T HN 0.741 nan 8.240 nan 0.000 0.496 222 T N 0.586 115.049 114.554 -0.150 0.000 2.830 222 T HA 0.579 4.946 4.350 0.028 0.000 0.322 222 T C -0.659 173.955 174.700 -0.143 0.000 1.501 222 T CA -0.444 61.554 62.100 -0.169 0.000 1.036 222 T CB 1.381 70.109 68.868 -0.233 0.000 1.379 222 T HN 1.171 nan 8.240 nan 0.000 0.493 223 T N 0.339 114.770 114.554 -0.204 0.000 2.904 223 T HA 0.402 4.769 4.350 0.028 0.000 0.290 223 T C 1.587 176.198 174.700 -0.148 0.000 1.018 223 T CA 0.197 62.138 62.100 -0.266 0.000 1.075 223 T CB 0.999 69.427 68.868 -0.732 0.000 0.986 223 T HN 0.768 nan 8.240 nan 0.000 0.523 224 T N -1.927 112.628 114.554 0.001 0.000 3.054 224 T HA 0.018 4.385 4.350 0.028 0.000 0.259 224 T C 1.110 175.875 174.700 0.108 0.000 1.092 224 T CA 0.262 62.440 62.100 0.130 0.000 1.121 224 T CB -0.564 68.402 68.868 0.164 0.000 0.912 224 T HN 0.903 nan 8.240 nan 0.000 0.489 225 H N 1.385 120.456 119.070 0.001 0.000 2.408 225 H HA 0.576 5.151 4.556 0.032 0.000 0.345 225 H C 0.492 175.795 175.328 -0.043 0.000 1.547 225 H CA -0.412 55.624 56.048 -0.021 0.000 1.447 225 H CB 0.555 30.290 29.762 -0.045 0.000 1.686 225 H HN 0.208 nan 8.280 nan 0.000 0.625 226 K N -2.033 118.352 120.400 -0.024 0.000 6.434 226 K HA -0.216 4.121 4.320 0.028 0.000 0.338 226 K C 1.476 178.054 176.600 -0.036 0.000 1.684 226 K CA 1.061 57.269 56.287 -0.131 0.000 0.888 226 K CB -1.838 30.448 32.500 -0.357 0.000 0.989 226 K HN 0.798 nan 8.250 nan 0.000 0.457 227 T N 0.117 114.622 114.554 -0.081 0.000 2.915 227 T HA -0.086 4.281 4.350 0.028 0.000 0.269 227 T C 1.699 176.560 174.700 0.268 0.000 1.071 227 T CA 1.582 63.703 62.100 0.034 0.000 1.132 227 T CB -0.056 68.725 68.868 -0.144 0.000 0.878 227 T HN 0.329 nan 8.240 nan 0.000 0.479 228 L N 1.157 122.505 121.223 0.208 0.000 2.362 228 L HA 0.310 4.667 4.340 0.028 0.000 0.219 228 L C 1.659 178.678 176.870 0.249 0.000 1.134 228 L CA 1.104 56.107 54.840 0.272 0.000 0.807 228 L CB -1.129 41.048 42.059 0.197 0.000 0.927 228 L HN 0.460 nan 8.230 nan 0.000 0.447 229 R N -1.225 119.404 120.500 0.214 0.000 3.651 229 R HA -0.150 4.207 4.340 0.028 0.000 0.292 229 R C 0.518 176.876 176.300 0.096 0.000 1.161 229 R CA 0.408 56.608 56.100 0.168 0.000 0.787 229 R CB -1.790 28.652 30.300 0.236 0.000 1.249 229 R HN 0.569 nan 8.270 nan 0.000 0.476 230 G N 0.139 108.993 108.800 0.090 0.000 2.642 230 G HA2 0.661 4.638 3.960 0.028 0.000 0.291 230 G HA3 0.661 4.638 3.960 0.028 0.000 0.291 230 G C -2.508 172.414 174.900 0.038 0.000 1.345 230 G CA -0.977 44.143 45.100 0.033 0.000 1.043 230 G HN 0.119 nan 8.290 nan 0.000 0.528 231 P HA 0.162 nan 4.420 nan 0.000 0.273 231 P C -0.514 176.789 177.300 0.006 0.000 1.250 231 P CA -0.504 62.578 63.100 -0.030 0.000 0.793 231 P CB 0.971 32.624 31.700 -0.079 0.000 1.011 232 R N 0.282 120.722 120.500 -0.100 0.000 2.351 232 R HA 0.484 4.841 4.340 0.028 0.000 0.318 232 R C 0.442 176.713 176.300 -0.048 0.000 1.055 232 R CA 0.753 56.699 56.100 -0.256 0.000 0.968 232 R CB -0.626 29.431 30.300 -0.405 0.000 0.974 232 R HN 0.847 nan 8.270 nan 0.000 0.439 233 G N 1.320 110.223 108.800 0.172 0.000 2.321 233 G HA2 0.414 4.391 3.960 0.028 0.000 0.296 233 G HA3 0.414 4.391 3.960 0.028 0.000 0.296 233 G C -1.300 173.693 174.900 0.155 0.000 1.287 233 G CA -0.388 44.786 45.100 0.124 0.000 0.846 233 G HN 0.770 nan 8.290 nan 0.000 0.508 234 G N -1.360 107.488 108.800 0.080 0.000 2.714 234 G HA2 0.823 4.800 3.960 0.028 0.000 0.292 234 G HA3 0.823 4.800 3.960 0.028 0.000 0.292 234 G C -0.887 174.035 174.900 0.036 0.000 1.308 234 G CA -0.380 44.743 45.100 0.038 0.000 0.964 234 G HN 1.197 nan 8.290 nan 0.000 0.484 235 M N -0.086 119.516 119.600 0.003 0.000 2.471 235 M HA 0.606 5.103 4.480 0.028 0.000 0.284 235 M C -2.112 174.160 176.300 -0.047 0.000 1.203 235 M CA -0.641 54.661 55.300 0.004 0.000 0.915 235 M CB 2.173 34.798 32.600 0.043 0.000 1.734 235 M HN 0.403 nan 8.290 nan 0.000 0.485 236 I N 4.577 125.129 120.570 -0.030 0.000 2.465 236 I HA 0.504 4.691 4.170 0.028 0.000 0.291 236 I C -1.251 174.849 176.117 -0.027 0.000 1.014 236 I CA -0.735 60.551 61.300 -0.023 0.000 1.093 236 I CB 1.966 39.983 38.000 0.028 0.000 1.267 236 I HN 0.598 nan 8.210 nan 0.000 0.431 237 L N 6.090 127.289 121.223 -0.040 0.000 2.346 237 L HA 0.806 5.163 4.340 0.028 0.000 0.274 237 L C -0.538 176.370 176.870 0.064 0.000 1.007 237 L CA -0.619 54.204 54.840 -0.028 0.000 0.818 237 L CB 1.910 43.894 42.059 -0.125 0.000 1.284 237 L HN 0.806 nan 8.230 nan 0.000 0.424 238 C N -0.313 119.058 119.300 0.117 0.000 3.306 238 C HA 0.438 4.915 4.460 0.028 0.000 0.335 238 C C -0.727 174.349 174.990 0.144 0.000 1.382 238 C CA -1.102 58.000 59.018 0.140 0.000 1.254 238 C CB 1.574 29.484 27.740 0.283 0.000 1.555 238 C HN 0.892 nan 8.230 nan 0.000 0.463 239 Q N 0.878 120.765 119.800 0.145 0.000 2.392 239 Q HA 0.148 4.505 4.340 0.028 0.000 0.262 239 Q C 1.091 177.107 176.000 0.026 0.000 1.003 239 Q CA 0.177 56.024 55.803 0.073 0.000 0.888 239 Q CB 1.056 29.822 28.738 0.045 0.000 1.260 239 Q HN 0.863 nan 8.270 nan 0.000 0.435 240 E N 1.783 121.961 120.200 -0.036 0.000 2.147 240 E HA -0.332 4.035 4.350 0.028 0.000 0.199 240 E C 1.758 178.252 176.600 -0.176 0.000 1.005 240 E CA 1.916 58.267 56.400 -0.082 0.000 0.810 240 E CB 0.137 29.795 29.700 -0.069 0.000 0.736 240 E HN 0.712 nan 8.360 nan 0.000 0.460 241 Q N -0.984 118.636 119.800 -0.300 0.000 2.364 241 Q HA -0.155 4.202 4.340 0.028 0.000 0.209 241 Q C 1.079 176.772 176.000 -0.511 0.000 0.977 241 Q CA 1.388 56.913 55.803 -0.462 0.000 0.885 241 Q CB -0.181 28.174 28.738 -0.639 0.000 0.941 241 Q HN 0.289 nan 8.270 nan 0.000 0.464 242 F N -0.179 119.754 119.950 -0.029 0.000 2.678 242 F HA 0.494 5.038 4.527 0.028 0.000 0.305 242 F C 2.102 177.887 175.800 -0.025 0.000 1.090 242 F CA -0.206 57.813 58.000 0.032 0.000 1.272 242 F CB -0.060 39.022 39.000 0.136 0.000 1.060 242 F HN 0.135 nan 8.300 nan 0.000 0.576 243 A N 0.955 123.734 122.820 -0.069 0.000 1.873 243 A HA -0.288 4.049 4.320 0.028 0.000 0.218 243 A C 2.366 179.756 177.584 -0.322 0.000 1.193 243 A CA 2.257 54.015 52.037 -0.466 0.000 0.629 243 A CB -0.697 17.786 19.000 -0.863 0.000 0.826 243 A HN 0.344 nan 8.150 nan 0.000 0.447 244 K N -0.837 119.447 120.400 -0.193 0.000 2.026 244 K HA -0.206 4.131 4.320 0.028 0.000 0.208 244 K C 2.316 178.897 176.600 -0.032 0.000 1.048 244 K CA 1.718 57.935 56.287 -0.116 0.000 0.929 244 K CB -0.236 32.219 32.500 -0.074 0.000 0.713 244 K HN 0.616 nan 8.250 nan 0.000 0.439 245 Q N 0.071 119.890 119.800 0.032 0.000 2.079 245 Q HA -0.131 4.226 4.340 0.028 0.000 0.200 245 Q C 2.150 178.202 176.000 0.088 0.000 0.974 245 Q CA 1.034 56.881 55.803 0.073 0.000 0.840 245 Q CB 0.043 28.851 28.738 0.118 0.000 0.898 245 Q HN 0.379 nan 8.270 nan 0.000 0.430 246 I N 1.404 122.043 120.570 0.115 0.000 2.179 246 I HA -0.252 3.935 4.170 0.028 0.000 0.242 246 I C 1.672 177.860 176.117 0.119 0.000 1.088 246 I CA 1.421 62.797 61.300 0.127 0.000 1.357 246 I CB -1.017 37.111 38.000 0.213 0.000 1.051 246 I HN 0.179 nan 8.210 nan 0.000 0.409 247 D N 0.997 121.429 120.400 0.053 0.000 2.123 247 D HA -0.182 4.475 4.640 0.028 0.000 0.196 247 D C 2.205 178.615 176.300 0.183 0.000 0.992 247 D CA 1.227 55.215 54.000 -0.019 0.000 0.833 247 D CB -0.159 40.356 40.800 -0.474 0.000 0.954 247 D HN 0.315 nan 8.370 nan 0.000 0.455 248 K N 0.422 120.896 120.400 0.122 0.000 2.147 248 K HA -0.015 4.322 4.320 0.028 0.000 0.205 248 K C 2.081 178.782 176.600 0.169 0.000 1.049 248 K CA 0.958 57.332 56.287 0.145 0.000 0.936 248 K CB -0.023 32.530 32.500 0.088 0.000 0.722 248 K HN 0.032 nan 8.250 nan 0.000 0.446 249 A N 1.509 124.446 122.820 0.194 0.000 1.902 249 A HA -0.155 4.182 4.320 0.028 0.000 0.217 249 A C 2.044 179.705 177.584 0.128 0.000 1.181 249 A CA 1.179 53.379 52.037 0.272 0.000 0.623 249 A CB -0.358 18.795 19.000 0.255 0.000 0.818 249 A HN 0.092 nan 8.150 nan 0.000 0.443 250 I N -2.665 117.994 120.570 0.149 0.000 2.202 250 I HA 0.032 4.219 4.170 0.028 0.000 0.242 250 I C 0.549 176.770 176.117 0.173 0.000 1.091 250 I CA 1.290 62.663 61.300 0.122 0.000 1.368 250 I CB -0.561 37.547 38.000 0.180 0.000 1.058 250 I HN 0.347 nan 8.210 nan 0.000 0.410 251 F N 2.400 122.415 119.950 0.109 0.000 2.588 251 F HA 0.411 4.957 4.527 0.031 0.000 0.318 251 F C -2.270 173.610 175.800 0.134 0.000 1.155 251 F CA -1.833 56.201 58.000 0.058 0.000 0.967 251 F CB 1.950 40.919 39.000 -0.050 0.000 1.236 251 F HN -0.243 nan 8.300 nan 0.000 0.455 252 P HA 0.184 nan 4.420 nan 0.000 0.256 252 P C 0.928 178.009 177.300 -0.364 0.000 1.384 252 P CA 0.510 62.986 63.100 -1.039 0.000 0.879 252 P CB 0.355 31.492 31.700 -0.939 0.000 1.403 253 G N 2.236 110.936 108.800 -0.166 0.000 2.524 253 G HA2 -0.191 3.786 3.960 0.028 0.000 0.215 253 G HA3 -0.191 3.786 3.960 0.028 0.000 0.215 253 G C 1.294 175.931 174.900 -0.438 0.000 1.239 253 G CA 1.084 46.074 45.100 -0.184 0.000 0.798 253 G HN 0.430 nan 8.290 nan 0.000 0.557 254 I N -3.450 116.912 120.570 -0.347 0.000 4.312 254 I HA 0.426 4.614 4.170 0.028 0.000 0.324 254 I C 0.702 176.728 176.117 -0.152 0.000 1.298 254 I CA -0.163 60.931 61.300 -0.343 0.000 1.231 254 I CB 0.490 38.258 38.000 -0.386 0.000 1.152 254 I HN 0.053 nan 8.210 nan 0.000 0.421 255 Q N 1.035 120.802 119.800 -0.054 0.000 2.495 255 Q HA 0.633 4.990 4.340 0.028 0.000 0.283 255 Q C 0.012 176.137 176.000 0.209 0.000 1.097 255 Q CA -0.420 55.405 55.803 0.037 0.000 0.836 255 Q CB 2.347 31.015 28.738 -0.117 0.000 1.426 255 Q HN 0.290 nan 8.270 nan 0.000 0.459 256 G N -0.367 108.571 108.800 0.230 0.000 3.441 256 G HA2 0.439 4.416 3.960 0.028 0.000 0.195 256 G HA3 0.439 4.416 3.960 0.028 0.000 0.195 256 G C -0.178 174.780 174.900 0.097 0.000 1.633 256 G CA -0.149 45.123 45.100 0.287 0.000 0.895 256 G HN 0.591 nan 8.290 nan 0.000 0.654 257 G N 1.775 110.660 108.800 0.142 0.000 2.380 257 G HA2 0.476 4.453 3.960 0.028 0.000 0.242 257 G HA3 0.476 4.453 3.960 0.028 0.000 0.242 257 G C -2.039 172.831 174.900 -0.050 0.000 1.298 257 G CA -0.308 44.779 45.100 -0.021 0.000 0.878 257 G HN 0.391 nan 8.290 nan 0.000 0.542 258 P HA 0.200 nan 4.420 nan 0.000 0.276 258 P C -0.204 177.070 177.300 -0.042 0.000 1.252 258 P CA -0.516 62.549 63.100 -0.058 0.000 0.802 258 P CB 1.278 32.879 31.700 -0.165 0.000 1.035 259 L N 2.244 123.458 121.223 -0.016 0.000 2.328 259 L HA 0.164 4.521 4.340 0.028 0.000 0.280 259 L C 1.779 178.533 176.870 -0.195 0.000 1.111 259 L CA -0.536 54.218 54.840 -0.144 0.000 0.909 259 L CB 0.057 41.949 42.059 -0.279 0.000 1.277 259 L HN 0.222 nan 8.230 nan 0.000 0.433 260 M N 1.359 120.941 119.600 -0.031 0.000 2.213 260 M HA -0.145 4.352 4.480 0.028 0.000 0.263 260 M C 2.393 178.695 176.300 0.003 0.000 1.062 260 M CA 1.527 56.820 55.300 -0.012 0.000 1.105 260 M CB -1.081 31.529 32.600 0.018 0.000 1.385 260 M HN 0.637 nan 8.290 nan 0.000 0.417 261 H N -0.696 118.337 119.070 -0.061 0.000 2.387 261 H HA 0.009 4.572 4.556 0.011 0.000 0.299 261 H C 2.102 177.394 175.328 -0.060 0.000 1.090 261 H CA 1.509 57.524 56.048 -0.056 0.000 1.332 261 H CB -1.452 28.276 29.762 -0.056 0.000 1.386 261 H HN 0.247 nan 8.280 nan 0.000 0.516 262 V N 1.694 121.300 119.914 -0.512 0.000 2.427 262 V HA -0.176 3.961 4.120 0.028 0.000 0.248 262 V C 2.987 178.959 176.094 -0.203 0.000 1.051 262 V CA 1.460 63.564 62.300 -0.326 0.000 1.048 262 V CB -0.559 31.051 31.823 -0.354 0.000 0.666 262 V HN 0.252 nan 8.190 nan 0.000 0.456 263 I N 0.617 121.083 120.570 -0.175 0.000 2.286 263 I HA -0.241 3.946 4.170 0.028 0.000 0.248 263 I C 2.699 178.738 176.117 -0.130 0.000 1.115 263 I CA 1.392 62.615 61.300 -0.128 0.000 1.392 263 I CB -0.602 37.350 38.000 -0.079 0.000 1.065 263 I HN 0.294 nan 8.210 nan 0.000 0.418 264 A N 0.956 123.721 122.820 -0.093 0.000 1.883 264 A HA -0.240 4.097 4.320 0.028 0.000 0.217 264 A C 2.565 180.077 177.584 -0.120 0.000 1.186 264 A CA 2.131 54.123 52.037 -0.076 0.000 0.624 264 A CB -0.931 18.053 19.000 -0.027 0.000 0.822 264 A HN 0.441 nan 8.150 nan 0.000 0.444 265 A N -0.443 122.300 122.820 -0.127 0.000 1.933 265 A HA -0.172 4.165 4.320 0.028 0.000 0.218 265 A C 2.100 179.530 177.584 -0.256 0.000 1.175 265 A CA 1.860 53.809 52.037 -0.146 0.000 0.628 265 A CB -0.436 18.497 19.000 -0.112 0.000 0.814 265 A HN 0.578 nan 8.150 nan 0.000 0.444 266 K N -0.295 119.898 120.400 -0.344 0.000 2.032 266 K HA -0.107 4.230 4.320 0.028 0.000 0.209 266 K C 2.369 178.362 176.600 -1.012 0.000 1.048 266 K CA 1.206 57.073 56.287 -0.700 0.000 0.927 266 K CB -0.391 31.760 32.500 -0.582 0.000 0.712 266 K HN 0.439 nan 8.250 nan 0.000 0.441 267 A N 1.182 123.687 122.820 -0.525 0.000 1.892 267 A HA -0.170 4.167 4.320 0.028 0.000 0.218 267 A C 2.419 179.877 177.584 -0.209 0.000 1.188 267 A CA 1.818 53.686 52.037 -0.282 0.000 0.631 267 A CB -0.886 18.052 19.000 -0.103 0.000 0.822 267 A HN 0.089 nan 8.150 nan 0.000 0.447 268 V N -0.135 119.666 119.914 -0.187 0.000 2.287 268 V HA -0.293 3.844 4.120 0.028 0.000 0.248 268 V C 3.065 179.085 176.094 -0.124 0.000 1.053 268 V CA 2.157 64.386 62.300 -0.117 0.000 1.027 268 V CB -1.405 30.364 31.823 -0.091 0.000 0.646 268 V HN 0.645 nan 8.190 nan 0.000 0.447 269 A N -0.504 122.194 122.820 -0.203 0.000 1.902 269 A HA -0.180 4.157 4.320 0.028 0.000 0.217 269 A C 2.142 179.699 177.584 -0.044 0.000 1.181 269 A CA 1.891 53.840 52.037 -0.148 0.000 0.623 269 A CB -0.759 18.138 19.000 -0.172 0.000 0.818 269 A HN 0.553 nan 8.150 nan 0.000 0.443 270 F N -0.031 119.854 119.950 -0.107 0.000 2.186 270 F HA -0.092 4.459 4.527 0.040 0.000 0.299 270 F C 2.732 178.441 175.800 -0.151 0.000 1.090 270 F CA 0.241 58.158 58.000 -0.137 0.000 1.307 270 F CB -0.569 38.386 39.000 -0.075 0.000 1.019 270 F HN 0.368 nan 8.300 nan 0.000 0.489 271 G N 0.343 109.183 108.800 0.066 0.000 2.440 271 G HA2 -0.249 3.728 3.960 0.028 0.000 0.218 271 G HA3 -0.249 3.728 3.960 0.028 0.000 0.218 271 G C 1.376 176.263 174.900 -0.023 0.000 1.154 271 G CA 0.936 46.042 45.100 0.011 0.000 0.767 271 G HN 0.348 nan 8.290 nan 0.000 0.552 272 E N 0.509 120.682 120.200 -0.045 0.000 2.077 272 E HA -0.026 4.341 4.350 0.028 0.000 0.193 272 E C 2.885 179.411 176.600 -0.123 0.000 0.989 272 E CA 0.769 57.142 56.400 -0.045 0.000 0.800 272 E CB -0.192 29.489 29.700 -0.032 0.000 0.746 272 E HN 0.421 nan 8.360 nan 0.000 0.452 273 A N 0.925 123.534 122.820 -0.352 0.000 2.015 273 A HA -0.097 4.240 4.320 0.028 0.000 0.219 273 A C 2.083 179.503 177.584 -0.273 0.000 1.163 273 A CA 0.785 52.370 52.037 -0.753 0.000 0.646 273 A CB -0.408 18.062 19.000 -0.884 0.000 0.806 273 A HN 0.138 nan 8.150 nan 0.000 0.448 274 L N -0.528 120.610 121.223 -0.142 0.000 2.376 274 L HA -0.077 4.280 4.340 0.028 0.000 0.219 274 L C 0.972 177.844 176.870 0.003 0.000 1.133 274 L CA 0.244 55.042 54.840 -0.069 0.000 0.816 274 L CB -0.268 41.758 42.059 -0.054 0.000 0.933 274 L HN 0.487 nan 8.230 nan 0.000 0.449 275 Q N -0.164 119.659 119.800 0.039 0.000 2.354 275 Q HA -0.019 4.338 4.340 0.028 0.000 0.244 275 Q C 0.446 176.519 176.000 0.122 0.000 0.969 275 Q CA -0.568 55.281 55.803 0.075 0.000 0.885 275 Q CB 0.953 29.739 28.738 0.081 0.000 1.241 275 Q HN 0.034 nan 8.270 nan 0.000 0.461 276 D N 1.543 121.998 120.400 0.093 0.000 2.149 276 D HA -0.186 4.471 4.640 0.028 0.000 0.198 276 D C 1.270 177.641 176.300 0.119 0.000 0.990 276 D CA 1.570 55.627 54.000 0.094 0.000 0.839 276 D CB -0.108 40.730 40.800 0.064 0.000 0.948 276 D HN 0.651 nan 8.370 nan 0.000 0.460 277 D N -0.086 120.389 120.400 0.125 0.000 2.219 277 D HA -0.185 4.472 4.640 0.028 0.000 0.205 277 D C 1.956 178.366 176.300 0.184 0.000 0.970 277 D CA 0.306 54.383 54.000 0.128 0.000 0.851 277 D CB -1.010 39.851 40.800 0.103 0.000 0.943 277 D HN 0.261 nan 8.370 nan 0.000 0.488 278 F N 1.705 121.715 119.950 0.100 0.000 2.186 278 F HA -0.091 4.452 4.527 0.027 0.000 0.299 278 F C 1.937 177.846 175.800 0.182 0.000 1.090 278 F CA 1.121 59.218 58.000 0.163 0.000 1.307 278 F CB 0.099 39.168 39.000 0.115 0.000 1.019 278 F HN -0.222 nan 8.300 nan 0.000 0.489 279 K N 0.722 121.251 120.400 0.216 0.000 2.057 279 K HA -0.100 4.237 4.320 0.028 0.000 0.207 279 K C 2.308 178.908 176.600 -0.000 0.000 1.049 279 K CA 1.283 57.629 56.287 0.098 0.000 0.931 279 K CB -1.374 31.192 32.500 0.110 0.000 0.714 279 K HN 0.363 nan 8.250 nan 0.000 0.440 280 A N 1.012 123.852 122.820 0.033 0.000 1.902 280 A HA -0.200 4.137 4.320 0.028 0.000 0.217 280 A C 2.230 179.807 177.584 -0.012 0.000 1.181 280 A CA 1.440 53.488 52.037 0.018 0.000 0.623 280 A CB -0.827 18.203 19.000 0.050 0.000 0.818 280 A HN 0.380 nan 8.150 nan 0.000 0.443 281 Y N 0.905 121.119 120.300 -0.143 0.000 2.081 281 Y HA -0.183 4.387 4.550 0.033 0.000 0.280 281 Y C 2.584 178.333 175.900 -0.252 0.000 1.163 281 Y CA 1.577 59.554 58.100 -0.205 0.000 1.135 281 Y CB -0.816 37.464 38.460 -0.301 0.000 0.970 281 Y HN 0.283 nan 8.280 nan 0.000 0.498 282 A N 0.480 122.889 122.820 -0.685 0.000 1.933 282 A HA -0.213 4.124 4.320 0.028 0.000 0.218 282 A C 2.364 179.740 177.584 -0.347 0.000 1.175 282 A CA 1.903 53.547 52.037 -0.654 0.000 0.628 282 A CB -0.822 17.927 19.000 -0.418 0.000 0.814 282 A HN 0.572 nan 8.150 nan 0.000 0.444 283 K N -0.436 119.839 120.400 -0.208 0.000 2.057 283 K HA -0.122 4.215 4.320 0.028 0.000 0.206 283 K C 2.261 178.792 176.600 -0.115 0.000 1.050 283 K CA 1.199 57.420 56.287 -0.111 0.000 0.935 283 K CB -0.163 32.305 32.500 -0.053 0.000 0.715 283 K HN 0.443 nan 8.250 nan 0.000 0.439 284 R N 0.178 120.593 120.500 -0.141 0.000 2.096 284 R HA -0.091 4.266 4.340 0.028 0.000 0.235 284 R C 2.274 178.496 176.300 -0.131 0.000 1.127 284 R CA 1.216 57.258 56.100 -0.097 0.000 0.968 284 R CB -0.325 29.949 30.300 -0.043 0.000 0.861 284 R HN 0.056 nan 8.270 nan 0.000 0.440 285 V N 0.596 120.341 119.914 -0.282 0.000 2.255 285 V HA -0.250 3.887 4.120 0.028 0.000 0.247 285 V C 2.363 178.404 176.094 -0.089 0.000 1.051 285 V CA 1.829 63.990 62.300 -0.232 0.000 1.018 285 V CB -0.384 31.198 31.823 -0.402 0.000 0.641 285 V HN 0.124 nan 8.190 nan 0.000 0.445 286 V N 0.027 119.892 119.914 -0.082 0.000 2.307 286 V HA -0.221 3.916 4.120 0.028 0.000 0.245 286 V C 2.285 178.371 176.094 -0.013 0.000 1.045 286 V CA 2.098 64.386 62.300 -0.019 0.000 1.024 286 V CB -0.745 31.074 31.823 -0.006 0.000 0.651 286 V HN 0.540 nan 8.190 nan 0.000 0.449 287 D N 0.421 120.807 120.400 -0.023 0.000 2.123 287 D HA -0.159 4.498 4.640 0.028 0.000 0.196 287 D C 2.058 178.360 176.300 0.002 0.000 0.992 287 D CA 1.298 55.293 54.000 -0.009 0.000 0.833 287 D CB -0.442 40.352 40.800 -0.009 0.000 0.954 287 D HN 0.352 nan 8.370 nan 0.000 0.455 288 N N 0.499 119.200 118.700 0.003 0.000 2.120 288 N HA -0.083 4.674 4.740 0.028 0.000 0.188 288 N C 1.707 177.230 175.510 0.022 0.000 1.024 288 N CA 1.252 54.316 53.050 0.025 0.000 0.852 288 N CB -0.393 38.119 38.487 0.041 0.000 1.003 288 N HN 0.141 nan 8.380 nan 0.000 0.424 289 A N 0.977 123.804 122.820 0.011 0.000 1.902 289 A HA -0.129 4.208 4.320 0.028 0.000 0.217 289 A C 2.212 179.796 177.584 -0.000 0.000 1.181 289 A CA 1.514 53.553 52.037 0.003 0.000 0.623 289 A CB -0.395 18.604 19.000 -0.001 0.000 0.818 289 A HN 0.181 nan 8.150 nan 0.000 0.443 290 K N -0.792 119.609 120.400 0.002 0.000 2.057 290 K HA -0.143 4.194 4.320 0.028 0.000 0.207 290 K C 2.300 178.906 176.600 0.009 0.000 1.049 290 K CA 1.642 57.931 56.287 0.003 0.000 0.931 290 K CB -0.144 32.358 32.500 0.003 0.000 0.714 290 K HN 0.346 nan 8.250 nan 0.000 0.440 291 R N 0.729 121.238 120.500 0.014 0.000 2.073 291 R HA -0.080 4.277 4.340 0.028 0.000 0.234 291 R C 1.971 178.286 176.300 0.025 0.000 1.134 291 R CA 1.230 57.342 56.100 0.020 0.000 0.952 291 R CB -0.798 29.516 30.300 0.023 0.000 0.850 291 R HN 0.163 nan 8.270 nan 0.000 0.433 292 L N 0.275 121.513 121.223 0.025 0.000 2.046 292 L HA 0.047 4.404 4.340 0.028 0.000 0.208 292 L C 2.094 178.976 176.870 0.021 0.000 1.077 292 L CA 2.178 57.034 54.840 0.026 0.000 0.747 292 L CB -1.101 40.971 42.059 0.022 0.000 0.896 292 L HN 0.278 nan 8.230 nan 0.000 0.432 293 A N -1.342 121.484 122.820 0.011 0.000 1.865 293 A HA -0.238 4.099 4.320 0.028 0.000 0.217 293 A C 2.397 180.001 177.584 0.033 0.000 1.191 293 A CA 2.294 54.339 52.037 0.012 0.000 0.623 293 A CB -1.139 17.861 19.000 0.000 0.000 0.826 293 A HN 0.527 nan 8.150 nan 0.000 0.444 294 S N -0.209 115.508 115.700 0.028 0.000 2.370 294 S HA -0.062 4.425 4.470 0.028 0.000 0.226 294 S C 2.293 176.920 174.600 0.045 0.000 1.033 294 S CA 1.290 59.510 58.200 0.032 0.000 1.011 294 S CB -0.518 62.696 63.200 0.023 0.000 0.852 294 S HN 0.823 nan 8.310 nan 0.000 0.457 295 A N 1.224 124.073 122.820 0.048 0.000 1.930 295 A HA 0.031 4.369 4.320 0.028 0.000 0.217 295 A C 2.115 179.759 177.584 0.100 0.000 1.175 295 A CA 1.032 53.105 52.037 0.060 0.000 0.627 295 A CB -0.659 18.372 19.000 0.052 0.000 0.815 295 A HN 0.444 nan 8.150 nan 0.000 0.443 296 L N -0.899 120.393 121.223 0.115 0.000 2.046 296 L HA -0.256 4.101 4.340 0.028 0.000 0.208 296 L C 2.893 179.926 176.870 0.272 0.000 1.077 296 L CA 1.591 56.565 54.840 0.223 0.000 0.747 296 L CB -0.529 41.596 42.059 0.111 0.000 0.896 296 L HN 0.481 nan 8.230 nan 0.000 0.432 297 Q N -0.496 119.394 119.800 0.151 0.000 2.124 297 Q HA -0.230 4.127 4.340 0.028 0.000 0.202 297 Q C 2.027 178.065 176.000 0.062 0.000 0.977 297 Q CA 1.542 57.408 55.803 0.106 0.000 0.850 297 Q CB -0.318 28.461 28.738 0.068 0.000 0.901 297 Q HN 0.502 nan 8.270 nan 0.000 0.429 298 N N 0.529 119.263 118.700 0.058 0.000 2.205 298 N HA -0.188 4.569 4.740 0.028 0.000 0.186 298 N C 1.100 176.617 175.510 0.012 0.000 1.015 298 N CA 0.861 53.929 53.050 0.030 0.000 0.862 298 N CB 0.222 38.729 38.487 0.033 0.000 0.986 298 N HN 0.215 nan 8.380 nan 0.000 0.429 299 E N -0.363 119.860 120.200 0.039 0.000 2.482 299 E HA 0.011 4.378 4.350 0.028 0.000 0.196 299 E C 1.105 177.562 176.600 -0.238 0.000 1.047 299 E CA 0.653 57.033 56.400 -0.033 0.000 0.869 299 E CB 0.011 29.779 29.700 0.113 0.000 0.836 299 E HN 0.601 nan 8.360 nan 0.000 0.520 300 G N 0.824 109.520 108.800 -0.173 0.000 2.163 300 G HA2 -0.232 3.745 3.960 0.028 0.000 0.213 300 G HA3 -0.232 3.745 3.960 0.028 0.000 0.213 300 G C -0.026 174.723 174.900 -0.253 0.000 0.991 300 G CA -0.338 44.627 45.100 -0.226 0.000 0.653 300 G HN 0.132 nan 8.290 nan 0.000 0.518 301 F N 1.814 121.768 119.950 0.007 0.000 2.389 301 F HA 0.569 5.113 4.527 0.029 0.000 0.337 301 F C 1.186 176.991 175.800 0.008 0.000 1.112 301 F CA 0.125 58.129 58.000 0.007 0.000 1.192 301 F CB 1.206 40.209 39.000 0.005 0.000 1.185 301 F HN -0.080 nan 8.300 nan 0.000 0.552 302 T N 4.632 119.317 114.554 0.219 0.000 2.799 302 T HA 0.561 4.928 4.350 0.028 0.000 0.286 302 T C -0.205 174.564 174.700 0.114 0.000 0.973 302 T CA -0.536 61.643 62.100 0.132 0.000 1.035 302 T CB 0.394 69.323 68.868 0.102 0.000 0.932 302 T HN 0.271 nan 8.240 nan 0.000 0.469 303 L N 2.884 124.158 121.223 0.086 0.000 2.317 303 L HA 0.507 4.864 4.340 0.028 0.000 0.281 303 L C 0.144 177.052 176.870 0.063 0.000 1.024 303 L CA -1.358 53.511 54.840 0.049 0.000 0.810 303 L CB 1.504 43.582 42.059 0.032 0.000 1.240 303 L HN 0.315 nan 8.230 nan 0.000 0.427 304 V N 2.845 122.764 119.914 0.009 0.000 2.557 304 V HA -0.084 4.053 4.120 0.028 0.000 0.301 304 V C 1.185 177.356 176.094 0.128 0.000 1.026 304 V CA 1.325 63.621 62.300 -0.008 0.000 1.137 304 V CB 0.787 32.507 31.823 -0.171 0.000 0.917 304 V HN 1.178 nan 8.190 nan 0.000 0.484 305 S N 2.581 118.524 115.700 0.405 0.000 2.929 305 S HA -0.217 4.270 4.470 0.028 0.000 0.271 305 S C 1.339 175.989 174.600 0.083 0.000 1.295 305 S CA 1.198 59.517 58.200 0.198 0.000 1.277 305 S CB -1.935 61.312 63.200 0.078 0.000 1.557 305 S HN 2.837 nan 8.310 nan 0.000 0.666 306 G N -0.368 108.485 108.800 0.089 0.000 2.143 306 G HA2 0.318 4.295 3.960 0.028 0.000 0.248 306 G HA3 0.318 4.295 3.960 0.028 0.000 0.248 306 G C 0.988 175.902 174.900 0.024 0.000 0.991 306 G CA 0.626 45.755 45.100 0.048 0.000 0.689 306 G HN 2.639 nan 8.290 nan 0.000 0.522 307 G N -2.664 106.143 108.800 0.011 0.000 2.403 307 G HA2 0.649 4.627 3.960 0.028 0.000 0.223 307 G HA3 0.649 4.627 3.960 0.028 0.000 0.223 307 G C -0.558 174.320 174.900 -0.037 0.000 1.287 307 G CA 0.893 45.989 45.100 -0.008 0.000 0.982 307 G HN 1.856 nan 8.290 nan 0.000 0.471 308 T N -0.994 113.536 114.554 -0.041 0.000 2.932 308 T HA 0.563 4.930 4.350 0.028 0.000 0.318 308 T C -1.116 173.560 174.700 -0.040 0.000 1.265 308 T CA 0.089 62.152 62.100 -0.061 0.000 1.036 308 T CB 1.877 70.706 68.868 -0.065 0.000 1.209 308 T HN 0.300 nan 8.240 nan 0.000 0.484 309 D N 1.907 122.282 120.400 -0.041 0.000 2.407 309 D HA 0.194 4.851 4.640 0.028 0.000 0.208 309 D C 0.673 177.004 176.300 0.051 0.000 1.083 309 D CA 0.297 54.294 54.000 -0.005 0.000 0.844 309 D CB 0.498 41.288 40.800 -0.016 0.000 0.967 309 D HN 0.670 nan 8.370 nan 0.000 0.506 310 N N -0.844 117.891 118.700 0.059 0.000 3.567 310 N HA -0.021 4.736 4.740 0.028 0.000 0.347 310 N C 0.970 176.558 175.510 0.131 0.000 1.553 310 N CA -0.363 52.782 53.050 0.158 0.000 0.636 310 N CB -0.195 38.465 38.487 0.288 0.000 2.483 310 N HN -0.159 nan 8.380 nan 0.000 0.608 311 H N -0.906 118.183 119.070 0.030 0.000 2.551 311 H HA 0.307 4.880 4.556 0.029 0.000 0.266 311 H C 0.043 175.380 175.328 0.016 0.000 0.964 311 H CA 0.013 56.070 56.048 0.014 0.000 1.180 311 H CB -0.411 29.370 29.762 0.032 0.000 1.408 311 H HN 0.515 nan 8.280 nan 0.000 0.563 312 L N -0.163 120.767 121.223 -0.488 0.000 2.350 312 L HA 0.683 5.040 4.340 0.028 0.000 0.260 312 L C -1.112 175.620 176.870 -0.231 0.000 1.015 312 L CA -1.627 52.961 54.840 -0.419 0.000 0.821 312 L CB 2.242 43.926 42.059 -0.626 0.000 1.370 312 L HN 0.030 nan 8.230 nan 0.000 0.416 313 L N 0.073 121.196 121.223 -0.167 0.000 2.409 313 L HA 0.901 5.258 4.340 0.028 0.000 0.255 313 L C -1.542 175.260 176.870 -0.114 0.000 1.027 313 L CA -0.822 53.944 54.840 -0.122 0.000 0.834 313 L CB 1.956 43.963 42.059 -0.086 0.000 1.426 313 L HN 0.574 nan 8.230 nan 0.000 0.411 314 L N 1.616 122.781 121.223 -0.097 0.000 2.381 314 L HA 0.681 5.038 4.340 0.028 0.000 0.274 314 L C -0.639 176.184 176.870 -0.079 0.000 0.988 314 L CA -0.471 54.313 54.840 -0.093 0.000 0.824 314 L CB 2.218 44.219 42.059 -0.096 0.000 1.263 314 L HN 0.486 nan 8.230 nan 0.000 0.410 315 V N 1.891 121.752 119.914 -0.090 0.000 2.432 315 V HA 0.183 4.320 4.120 0.028 0.000 0.271 315 V C -0.175 175.896 176.094 -0.039 0.000 1.046 315 V CA -0.493 61.763 62.300 -0.074 0.000 0.945 315 V CB 1.324 33.044 31.823 -0.170 0.000 0.992 315 V HN 0.653 nan 8.190 nan 0.000 0.471 316 D N 4.700 125.100 120.400 0.001 0.000 2.365 316 D HA 0.210 4.867 4.640 0.028 0.000 0.237 316 D C 0.621 176.957 176.300 0.061 0.000 1.190 316 D CA -0.067 53.940 54.000 0.013 0.000 0.867 316 D CB 1.113 41.923 40.800 0.015 0.000 1.050 316 D HN 0.453 nan 8.370 nan 0.000 0.491 317 L N 3.610 124.864 121.223 0.051 0.000 2.591 317 L HA 0.174 4.531 4.340 0.028 0.000 0.228 317 L C 2.310 179.225 176.870 0.076 0.000 1.133 317 L CA -0.108 54.783 54.840 0.086 0.000 0.880 317 L CB -0.016 42.081 42.059 0.062 0.000 1.033 317 L HN 0.277 nan 8.230 nan 0.000 0.450 318 R N 0.635 121.169 120.500 0.057 0.000 2.091 318 R HA -0.163 4.194 4.340 0.028 0.000 0.238 318 R C -0.361 175.967 176.300 0.046 0.000 1.136 318 R CA 1.471 57.600 56.100 0.048 0.000 0.959 318 R CB -1.491 28.835 30.300 0.043 0.000 0.856 318 R HN 0.315 nan 8.270 nan 0.000 0.437 319 P HA -0.131 nan 4.420 nan 0.000 0.219 319 P C 0.557 177.873 177.300 0.027 0.000 1.146 319 P CA 1.235 64.356 63.100 0.035 0.000 0.808 319 P CB 0.144 31.865 31.700 0.034 0.000 0.779 320 Q N -1.207 118.623 119.800 0.049 0.000 2.360 320 Q HA 0.110 4.467 4.340 0.028 0.000 0.202 320 Q C 0.303 176.329 176.000 0.043 0.000 0.915 320 Q CA 0.135 55.965 55.803 0.045 0.000 0.943 320 Q CB -0.378 28.416 28.738 0.094 0.000 1.064 320 Q HN 0.121 nan 8.270 nan 0.000 0.511 321 Q N -0.438 119.386 119.800 0.040 0.000 2.475 321 Q HA -0.216 4.141 4.340 0.028 0.000 0.280 321 Q C -0.899 175.124 176.000 0.038 0.000 1.234 321 Q CA 0.729 56.553 55.803 0.034 0.000 0.873 321 Q CB -2.073 26.680 28.738 0.025 0.000 1.256 321 Q HN 0.398 nan 8.270 nan 0.000 0.475 322 L N 0.201 121.453 121.223 0.048 0.000 2.342 322 L HA 0.499 4.856 4.340 0.028 0.000 0.271 322 L C 1.027 177.920 176.870 0.039 0.000 1.008 322 L CA -0.622 54.246 54.840 0.046 0.000 0.818 322 L CB 1.799 43.895 42.059 0.062 0.000 1.296 322 L HN 0.086 nan 8.230 nan 0.000 0.427 323 T N -1.667 112.906 114.554 0.032 0.000 2.899 323 T HA 0.255 4.622 4.350 0.028 0.000 0.284 323 T C 1.244 175.955 174.700 0.019 0.000 1.004 323 T CA -0.103 62.012 62.100 0.026 0.000 1.043 323 T CB 1.625 70.510 68.868 0.027 0.000 1.013 323 T HN 0.700 nan 8.240 nan 0.000 0.518 324 G N 0.287 109.092 108.800 0.009 0.000 2.422 324 G HA2 -0.203 3.774 3.960 0.028 0.000 0.218 324 G HA3 -0.203 3.774 3.960 0.028 0.000 0.218 324 G C 1.372 176.273 174.900 0.001 0.000 1.146 324 G CA 0.878 45.975 45.100 -0.004 0.000 0.769 324 G HN 0.850 nan 8.290 nan 0.000 0.547 325 K N -0.184 120.224 120.400 0.013 0.000 2.032 325 K HA -0.114 4.223 4.320 0.028 0.000 0.209 325 K C 2.580 179.191 176.600 0.019 0.000 1.048 325 K CA 1.786 58.085 56.287 0.020 0.000 0.927 325 K CB -0.334 32.186 32.500 0.034 0.000 0.712 325 K HN 0.269 nan 8.250 nan 0.000 0.441 326 T N 0.698 115.265 114.554 0.021 0.000 2.708 326 T HA -0.129 4.238 4.350 0.028 0.000 0.266 326 T C 1.849 176.561 174.700 0.019 0.000 1.037 326 T CA 1.376 63.489 62.100 0.022 0.000 1.146 326 T CB -0.320 68.564 68.868 0.026 0.000 0.865 326 T HN 0.431 nan 8.240 nan 0.000 0.435 327 A N 1.367 124.196 122.820 0.016 0.000 1.877 327 A HA -0.156 4.181 4.320 0.028 0.000 0.216 327 A C 2.219 179.802 177.584 -0.001 0.000 1.186 327 A CA 2.008 54.050 52.037 0.008 0.000 0.620 327 A CB -0.713 18.283 19.000 -0.006 0.000 0.822 327 A HN 0.634 nan 8.150 nan 0.000 0.443 328 E N -0.088 120.110 120.200 -0.004 0.000 2.058 328 E HA -0.283 4.084 4.350 0.028 0.000 0.194 328 E C 2.103 178.705 176.600 0.005 0.000 0.997 328 E CA 1.730 58.127 56.400 -0.004 0.000 0.801 328 E CB -0.166 29.532 29.700 -0.003 0.000 0.746 328 E HN 0.634 nan 8.360 nan 0.000 0.450 329 K N 0.216 120.622 120.400 0.010 0.000 2.026 329 K HA -0.121 4.216 4.320 0.028 0.000 0.208 329 K C 2.171 178.779 176.600 0.014 0.000 1.048 329 K CA 1.348 57.643 56.287 0.014 0.000 0.929 329 K CB -0.195 32.315 32.500 0.017 0.000 0.713 329 K HN 0.144 nan 8.250 nan 0.000 0.439 330 V N 1.415 121.338 119.914 0.016 0.000 2.453 330 V HA -0.156 3.981 4.120 0.028 0.000 0.247 330 V C 2.062 178.167 176.094 0.018 0.000 1.048 330 V CA 1.307 63.618 62.300 0.019 0.000 1.049 330 V CB -0.165 31.673 31.823 0.025 0.000 0.672 330 V HN 0.334 nan 8.190 nan 0.000 0.457 331 L N 0.137 121.368 121.223 0.013 0.000 2.083 331 L HA -0.174 4.183 4.340 0.028 0.000 0.209 331 L C 2.344 179.222 176.870 0.012 0.000 1.083 331 L CA 2.184 57.030 54.840 0.010 0.000 0.752 331 L CB -0.677 41.381 42.059 -0.003 0.000 0.899 331 L HN 0.456 nan 8.230 nan 0.000 0.433 332 D N 0.204 120.611 120.400 0.011 0.000 2.149 332 D HA -0.233 4.424 4.640 0.028 0.000 0.198 332 D C 1.971 178.281 176.300 0.016 0.000 0.990 332 D CA 1.221 55.230 54.000 0.014 0.000 0.839 332 D CB 0.124 40.932 40.800 0.013 0.000 0.948 332 D HN 0.319 nan 8.370 nan 0.000 0.460 333 E N -0.588 119.622 120.200 0.016 0.000 2.265 333 E HA -0.115 4.252 4.350 0.028 0.000 0.196 333 E C 1.936 178.547 176.600 0.019 0.000 0.996 333 E CA 1.108 57.518 56.400 0.017 0.000 0.832 333 E CB 0.204 29.914 29.700 0.017 0.000 0.756 333 E HN 0.457 nan 8.360 nan 0.000 0.491 334 V N -3.920 116.006 119.914 0.020 0.000 3.578 334 V HA 0.467 4.604 4.120 0.028 0.000 0.290 334 V C 1.073 177.181 176.094 0.024 0.000 1.376 334 V CA 0.407 62.721 62.300 0.023 0.000 1.083 334 V CB 0.372 32.210 31.823 0.025 0.000 0.911 334 V HN 0.217 nan 8.190 nan 0.000 0.433 335 G N 0.964 109.778 108.800 0.023 0.000 2.134 335 G HA2 -0.185 3.792 3.960 0.028 0.000 0.209 335 G HA3 -0.185 3.792 3.960 0.028 0.000 0.209 335 G C -0.197 174.719 174.900 0.027 0.000 0.993 335 G CA 0.163 45.278 45.100 0.024 0.000 0.669 335 G HN 0.591 nan 8.290 nan 0.000 0.519 336 I N 1.936 122.521 120.570 0.024 0.000 2.339 336 I HA 0.362 4.549 4.170 0.028 0.000 0.290 336 I C 0.114 176.239 176.117 0.013 0.000 0.994 336 I CA -0.520 60.793 61.300 0.022 0.000 1.191 336 I CB 1.756 39.768 38.000 0.020 0.000 1.343 336 I HN 0.016 nan 8.210 nan 0.000 0.458 337 T N 6.610 121.171 114.554 0.012 0.000 2.753 337 T HA 0.483 4.850 4.350 0.028 0.000 0.297 337 T C 0.013 174.712 174.700 -0.002 0.000 0.981 337 T CA -0.523 61.581 62.100 0.008 0.000 0.956 337 T CB 0.843 69.720 68.868 0.015 0.000 0.936 337 T HN 0.437 nan 8.240 nan 0.000 0.463 338 V N 1.151 121.060 119.914 -0.009 0.000 3.164 338 V HA 0.792 4.929 4.120 0.028 0.000 0.313 338 V C -0.975 175.110 176.094 -0.015 0.000 1.188 338 V CA -1.395 60.894 62.300 -0.018 0.000 1.058 338 V CB 2.404 34.205 31.823 -0.036 0.000 1.110 338 V HN 0.859 nan 8.190 nan 0.000 0.453 339 N N 0.152 118.840 118.700 -0.020 0.000 2.258 339 N HA 0.345 5.102 4.740 0.028 0.000 0.299 339 N C -0.763 174.727 175.510 -0.032 0.000 1.047 339 N CA -0.793 52.245 53.050 -0.020 0.000 0.814 339 N CB 2.600 41.079 38.487 -0.014 0.000 1.413 339 N HN 0.997 nan 8.380 nan 0.000 0.478 340 K N 1.354 121.736 120.400 -0.030 0.000 2.469 340 K HA 0.043 4.380 4.320 0.028 0.000 0.274 340 K C -0.944 175.625 176.600 -0.051 0.000 0.983 340 K CA 0.043 56.309 56.287 -0.036 0.000 0.974 340 K CB 0.280 32.766 32.500 -0.023 0.000 0.913 340 K HN 0.717 nan 8.250 nan 0.000 0.493 341 N N 0.647 119.313 118.700 -0.057 0.000 2.452 341 N HA 0.111 4.868 4.740 0.028 0.000 0.277 341 N C -1.714 173.755 175.510 -0.070 0.000 1.078 341 N CA -0.494 52.514 53.050 -0.070 0.000 0.947 341 N CB 2.014 40.459 38.487 -0.069 0.000 1.655 341 N HN 0.632 nan 8.380 nan 0.000 0.490 342 T N 2.879 117.386 114.554 -0.079 0.000 2.934 342 T HA 0.204 4.571 4.350 0.028 0.000 0.306 342 T C 0.507 175.162 174.700 -0.075 0.000 1.042 342 T CA 0.191 62.249 62.100 -0.070 0.000 1.145 342 T CB -0.246 68.577 68.868 -0.076 0.000 0.982 342 T HN 0.409 nan 8.240 nan 0.000 0.544 343 I N 0.907 121.430 120.570 -0.078 0.000 2.793 343 I HA 0.624 4.811 4.170 0.028 0.000 0.313 343 I C -2.786 173.241 176.117 -0.149 0.000 0.998 343 I CA -3.547 57.680 61.300 -0.122 0.000 1.140 343 I CB 1.108 39.032 38.000 -0.127 0.000 1.327 343 I HN 0.280 nan 8.210 nan 0.000 0.491 344 P HA 0.047 nan 4.420 nan 0.000 0.265 344 P C -1.262 175.939 177.300 -0.164 0.000 1.193 344 P CA 0.655 63.489 63.100 -0.444 0.000 0.765 344 P CB -0.183 31.252 31.700 -0.442 0.000 0.823 345 Y N -0.695 119.545 120.300 -0.101 0.000 3.929 345 Y HA -0.261 4.306 4.550 0.029 0.000 0.225 345 Y C 0.778 176.685 175.900 0.010 0.000 1.200 345 Y CA 0.313 58.422 58.100 0.015 0.000 1.791 345 Y CB -2.407 36.064 38.460 0.019 0.000 1.561 345 Y HN 0.390 nan 8.280 nan 0.000 0.657 346 D N 2.150 122.583 120.400 0.054 0.000 2.450 346 D HA 0.038 4.695 4.640 0.028 0.000 0.247 346 D C -0.801 175.533 176.300 0.057 0.000 1.162 346 D CA -1.037 52.986 54.000 0.039 0.000 0.879 346 D CB 1.110 41.909 40.800 -0.001 0.000 1.163 346 D HN 0.167 nan 8.370 nan 0.000 0.472 347 P HA 0.004 nan 4.420 nan 0.000 0.233 347 P C -0.042 177.284 177.300 0.045 0.000 1.167 347 P CA 0.516 63.649 63.100 0.055 0.000 0.770 347 P CB 0.630 32.360 31.700 0.051 0.000 0.837 348 E N 0.405 120.628 120.200 0.038 0.000 2.232 348 E HA 0.258 4.625 4.350 0.028 0.000 0.265 348 E C 0.378 177.005 176.600 0.044 0.000 1.001 348 E CA -0.522 55.902 56.400 0.041 0.000 0.870 348 E CB 1.273 30.995 29.700 0.036 0.000 1.175 348 E HN 0.045 nan 8.360 nan 0.000 0.407 349 S N 0.888 116.630 115.700 0.070 0.000 2.584 349 S HA 0.096 4.583 4.470 0.028 0.000 0.270 349 S C -1.623 173.013 174.600 0.060 0.000 1.346 349 S CA -0.927 57.336 58.200 0.105 0.000 1.018 349 S CB 0.672 63.995 63.200 0.205 0.000 0.899 349 S HN 0.261 nan 8.310 nan 0.000 0.542 350 P HA -0.043 nan 4.420 nan 0.000 0.228 350 P C 0.634 177.763 177.300 -0.286 0.000 1.151 350 P CA 1.059 64.037 63.100 -0.203 0.000 0.770 350 P CB -0.220 31.266 31.700 -0.357 0.000 0.786 351 F N -1.492 118.445 119.950 -0.021 0.000 2.743 351 F HA 0.013 4.557 4.527 0.028 0.000 0.297 351 F C 2.164 177.957 175.800 -0.012 0.000 1.131 351 F CA 0.453 58.444 58.000 -0.017 0.000 1.426 351 F CB -0.300 38.691 39.000 -0.015 0.000 1.116 351 F HN -0.254 nan 8.300 nan 0.000 0.583 352 V N -1.907 118.091 119.914 0.139 0.000 3.001 352 V HA 0.150 4.287 4.120 0.028 0.000 0.228 352 V C 0.604 176.719 176.094 0.035 0.000 1.204 352 V CA 0.878 63.226 62.300 0.081 0.000 1.247 352 V CB -0.078 31.790 31.823 0.076 0.000 1.093 352 V HN 0.374 nan 8.190 nan 0.000 0.504 353 T N -0.793 113.775 114.554 0.023 0.000 0.541 353 T HA -0.227 4.140 4.350 0.028 0.000 0.774 353 T C 0.180 174.882 174.700 0.004 0.000 0.992 353 T CA 0.401 62.500 62.100 -0.002 0.000 4.077 353 T CB -1.434 67.417 68.868 -0.028 0.000 2.303 353 T HN 0.339 nan 8.240 nan 0.000 0.398 354 S N 1.119 116.816 115.700 -0.004 0.000 2.593 354 S HA 0.577 5.064 4.470 0.028 0.000 0.236 354 S C 0.785 175.380 174.600 -0.009 0.000 0.991 354 S CA -0.011 58.191 58.200 0.003 0.000 0.963 354 S CB 0.578 63.784 63.200 0.009 0.000 0.865 354 S HN 1.229 nan 8.310 nan 0.000 0.488 355 G N 1.508 110.293 108.800 -0.025 0.000 2.694 355 G HA2 0.720 4.697 3.960 0.028 0.000 0.290 355 G HA3 0.720 4.697 3.960 0.028 0.000 0.290 355 G C -1.272 173.598 174.900 -0.049 0.000 1.386 355 G CA -0.902 44.174 45.100 -0.041 0.000 0.872 355 G HN 0.304 nan 8.290 nan 0.000 0.475 356 I N -1.882 118.648 120.570 -0.066 0.000 2.545 356 I HA 0.745 4.932 4.170 0.028 0.000 0.292 356 I C -0.342 175.725 176.117 -0.082 0.000 1.040 356 I CA -1.194 60.063 61.300 -0.072 0.000 1.068 356 I CB 2.462 40.413 38.000 -0.082 0.000 1.251 356 I HN 0.445 nan 8.210 nan 0.000 0.424 357 R N 5.721 126.178 120.500 -0.072 0.000 2.368 357 R HA 0.773 5.130 4.340 0.028 0.000 0.302 357 R C -1.522 174.737 176.300 -0.068 0.000 1.002 357 R CA -0.559 55.495 56.100 -0.077 0.000 0.929 357 R CB 1.336 31.593 30.300 -0.071 0.000 1.073 357 R HN 0.821 nan 8.270 nan 0.000 0.464 358 I N 2.496 123.019 120.570 -0.080 0.000 2.569 358 I HA 0.438 4.625 4.170 0.028 0.000 0.290 358 I C -0.097 175.979 176.117 -0.069 0.000 1.088 358 I CA -0.748 60.513 61.300 -0.065 0.000 1.047 358 I CB 2.475 40.430 38.000 -0.075 0.000 1.237 358 I HN 0.781 nan 8.210 nan 0.000 0.421 359 G N 1.428 110.211 108.800 -0.029 0.000 2.574 359 G HA2 0.510 4.487 3.960 0.028 0.000 0.299 359 G HA3 0.510 4.487 3.960 0.028 0.000 0.299 359 G C 0.126 175.045 174.900 0.031 0.000 1.298 359 G CA -0.269 44.828 45.100 -0.006 0.000 0.952 359 G HN 0.581 nan 8.290 nan 0.000 0.477 360 T N -2.210 112.378 114.554 0.056 0.000 3.054 360 T HA 0.365 4.732 4.350 0.028 0.000 0.255 360 T C 2.155 176.890 174.700 0.059 0.000 1.035 360 T CA 1.205 63.334 62.100 0.048 0.000 0.941 360 T CB 0.637 69.528 68.868 0.039 0.000 1.026 360 T HN 0.732 nan 8.240 nan 0.000 0.533 361 A N 1.920 124.795 122.820 0.092 0.000 1.908 361 A HA 0.230 4.567 4.320 0.028 0.000 0.218 361 A C 2.697 180.371 177.584 0.150 0.000 1.181 361 A CA 1.887 53.995 52.037 0.119 0.000 0.627 361 A CB -1.343 17.732 19.000 0.124 0.000 0.818 361 A HN 0.734 nan 8.150 nan 0.000 0.445 362 A N -0.195 122.644 122.820 0.031 0.000 1.854 362 A HA 0.042 4.379 4.320 0.028 0.000 0.214 362 A C 2.331 179.983 177.584 0.113 0.000 1.192 362 A CA 2.164 54.183 52.037 -0.030 0.000 0.611 362 A CB -1.294 17.551 19.000 -0.259 0.000 0.832 362 A HN 1.129 nan 8.150 nan 0.000 0.442 363 V N -2.292 117.599 119.914 -0.037 0.000 2.490 363 V HA -0.178 3.959 4.120 0.028 0.000 0.250 363 V C 2.161 178.199 176.094 -0.093 0.000 1.061 363 V CA 2.648 64.760 62.300 -0.312 0.000 1.064 363 V CB -1.927 29.629 31.823 -0.445 0.000 0.670 363 V HN 0.425 nan 8.190 nan 0.000 0.461 364 T N 0.507 115.121 114.554 0.101 0.000 2.746 364 T HA -0.157 4.210 4.350 0.028 0.000 0.267 364 T C 1.956 176.847 174.700 0.319 0.000 1.039 364 T CA 2.225 64.455 62.100 0.217 0.000 1.142 364 T CB -0.659 68.299 68.868 0.149 0.000 0.866 364 T HN 0.637 nan 8.240 nan 0.000 0.444 365 T N 1.855 116.620 114.554 0.350 0.000 2.759 365 T HA -0.078 4.289 4.350 0.028 0.000 0.269 365 T C 1.932 176.712 174.700 0.133 0.000 1.042 365 T CA 0.963 63.170 62.100 0.179 0.000 1.140 365 T CB -0.185 68.772 68.868 0.149 0.000 0.864 365 T HN 0.360 nan 8.240 nan 0.000 0.455 366 R N 0.240 120.811 120.500 0.119 0.000 2.339 366 R HA 0.161 4.518 4.340 0.028 0.000 0.199 366 R C 1.696 178.105 176.300 0.183 0.000 1.018 366 R CA 0.546 56.678 56.100 0.052 0.000 1.036 366 R CB 0.013 30.239 30.300 -0.124 0.000 0.899 366 R HN 0.500 nan 8.270 nan 0.000 0.473 367 G N 0.337 109.272 108.800 0.225 0.000 2.141 367 G HA2 -0.269 3.708 3.960 0.028 0.000 0.231 367 G HA3 -0.269 3.708 3.960 0.028 0.000 0.231 367 G C 0.149 175.256 174.900 0.345 0.000 0.984 367 G CA -0.594 44.654 45.100 0.246 0.000 0.660 367 G HN 0.268 nan 8.290 nan 0.000 0.525 368 F N 0.878 120.868 119.950 0.068 0.000 2.518 368 F HA 0.437 4.982 4.527 0.030 0.000 0.359 368 F C 1.509 177.337 175.800 0.046 0.000 1.118 368 F CA 0.329 58.359 58.000 0.051 0.000 1.287 368 F CB 0.986 40.017 39.000 0.053 0.000 1.132 368 F HN 0.226 nan 8.300 nan 0.000 0.587 369 G N 2.051 110.939 108.800 0.147 0.000 3.262 369 G HA2 0.400 4.377 3.960 0.028 0.000 0.229 369 G HA3 0.400 4.377 3.960 0.028 0.000 0.229 369 G C 0.511 175.446 174.900 0.059 0.000 1.280 369 G CA -0.800 44.353 45.100 0.089 0.000 0.951 369 G HN 0.564 nan 8.290 nan 0.000 0.589 370 L N -0.034 121.209 121.223 0.034 0.000 2.046 370 L HA -0.052 4.305 4.340 0.028 0.000 0.208 370 L C 2.795 179.672 176.870 0.011 0.000 1.077 370 L CA 1.099 55.954 54.840 0.025 0.000 0.747 370 L CB -0.312 41.757 42.059 0.017 0.000 0.896 370 L HN 0.376 nan 8.230 nan 0.000 0.432 371 E N 0.425 120.620 120.200 -0.008 0.000 2.110 371 E HA -0.217 4.150 4.350 0.028 0.000 0.193 371 E C 2.098 178.670 176.600 -0.046 0.000 0.988 371 E CA 1.222 57.606 56.400 -0.027 0.000 0.804 371 E CB -0.115 29.561 29.700 -0.041 0.000 0.745 371 E HN 0.496 nan 8.360 nan 0.000 0.458 372 E N -0.029 120.126 120.200 -0.075 0.000 2.107 372 E HA -0.073 4.294 4.350 0.028 0.000 0.191 372 E C 1.965 178.573 176.600 0.013 0.000 0.982 372 E CA 0.652 56.977 56.400 -0.125 0.000 0.809 372 E CB -0.113 29.383 29.700 -0.340 0.000 0.756 372 E HN 0.124 nan 8.360 nan 0.000 0.459 373 M N 0.823 120.457 119.600 0.056 0.000 2.080 373 M HA -0.151 4.346 4.480 0.028 0.000 0.260 373 M C 1.368 177.697 176.300 0.048 0.000 1.068 373 M CA 1.428 56.772 55.300 0.073 0.000 1.109 373 M CB -0.966 31.672 32.600 0.064 0.000 1.342 373 M HN 0.041 nan 8.290 nan 0.000 0.405 374 D N 0.200 120.618 120.400 0.029 0.000 2.116 374 D HA -0.198 4.459 4.640 0.028 0.000 0.193 374 D C 2.003 178.319 176.300 0.028 0.000 0.998 374 D CA 1.530 55.546 54.000 0.027 0.000 0.836 374 D CB -0.244 40.565 40.800 0.014 0.000 0.951 374 D HN 0.399 nan 8.370 nan 0.000 0.449 375 E N 0.485 120.693 120.200 0.013 0.000 2.072 375 E HA -0.083 4.284 4.350 0.028 0.000 0.191 375 E C 2.153 178.774 176.600 0.035 0.000 0.985 375 E CA 0.642 57.048 56.400 0.011 0.000 0.801 375 E CB -0.368 29.318 29.700 -0.022 0.000 0.750 375 E HN 0.286 nan 8.360 nan 0.000 0.452 376 I N 0.589 121.190 120.570 0.053 0.000 2.163 376 I HA -0.322 3.865 4.170 0.028 0.000 0.243 376 I C 2.411 178.561 176.117 0.056 0.000 1.085 376 I CA 1.263 62.606 61.300 0.071 0.000 1.347 376 I CB -0.483 37.581 38.000 0.106 0.000 1.044 376 I HN 0.229 nan 8.210 nan 0.000 0.408 377 A N 0.655 123.510 122.820 0.057 0.000 1.908 377 A HA -0.193 4.144 4.320 0.028 0.000 0.218 377 A C 2.538 180.189 177.584 0.112 0.000 1.181 377 A CA 1.979 54.061 52.037 0.075 0.000 0.627 377 A CB -0.886 18.163 19.000 0.081 0.000 0.818 377 A HN 0.454 nan 8.150 nan 0.000 0.445 378 A N -0.109 122.761 122.820 0.083 0.000 1.902 378 A HA -0.076 4.261 4.320 0.028 0.000 0.217 378 A C 2.114 179.747 177.584 0.082 0.000 1.181 378 A CA 1.528 53.613 52.037 0.079 0.000 0.623 378 A CB -0.613 18.416 19.000 0.048 0.000 0.818 378 A HN 0.510 nan 8.150 nan 0.000 0.443 379 I N -0.302 120.308 120.570 0.067 0.000 2.179 379 I HA -0.260 3.927 4.170 0.028 0.000 0.242 379 I C 2.285 178.447 176.117 0.076 0.000 1.088 379 I CA 1.319 62.656 61.300 0.061 0.000 1.357 379 I CB -0.358 37.671 38.000 0.049 0.000 1.051 379 I HN 0.297 nan 8.210 nan 0.000 0.409 380 I N 0.770 121.385 120.570 0.075 0.000 2.208 380 I HA -0.234 3.953 4.170 0.028 0.000 0.245 380 I C 2.706 178.952 176.117 0.216 0.000 1.097 380 I CA 1.664 63.002 61.300 0.063 0.000 1.363 380 I CB -0.991 36.969 38.000 -0.066 0.000 1.051 380 I HN 0.289 nan 8.210 nan 0.000 0.413 381 G N 1.218 110.217 108.800 0.333 0.000 2.459 381 G HA2 -0.293 3.684 3.960 0.028 0.000 0.217 381 G HA3 -0.293 3.684 3.960 0.028 0.000 0.217 381 G C 1.656 176.659 174.900 0.172 0.000 1.183 381 G CA 0.871 46.184 45.100 0.355 0.000 0.776 381 G HN 0.283 nan 8.290 nan 0.000 0.552 382 L N 0.713 122.005 121.223 0.114 0.000 2.013 382 L HA -0.086 4.271 4.340 0.028 0.000 0.212 382 L C 2.903 179.817 176.870 0.074 0.000 1.073 382 L CA 1.700 56.583 54.840 0.071 0.000 0.753 382 L CB -0.560 41.531 42.059 0.054 0.000 0.890 382 L HN 0.101 nan 8.230 nan 0.000 0.432 383 V N -0.430 119.536 119.914 0.087 0.000 2.270 383 V HA -0.268 3.869 4.120 0.028 0.000 0.245 383 V C 2.457 178.605 176.094 0.089 0.000 1.043 383 V CA 2.016 64.360 62.300 0.073 0.000 1.014 383 V CB -0.516 31.342 31.823 0.059 0.000 0.645 383 V HN 0.442 nan 8.190 nan 0.000 0.447 384 L N -0.612 120.698 121.223 0.145 0.000 2.291 384 L HA -0.075 4.282 4.340 0.028 0.000 0.214 384 L C 2.226 179.175 176.870 0.131 0.000 1.120 384 L CA 1.193 56.134 54.840 0.169 0.000 0.799 384 L CB -0.476 41.758 42.059 0.291 0.000 0.925 384 L HN 0.305 nan 8.230 nan 0.000 0.446 385 K N 0.205 120.663 120.400 0.098 0.000 2.426 385 K HA 0.046 4.383 4.320 0.028 0.000 0.193 385 K C -0.004 176.613 176.600 0.028 0.000 1.028 385 K CA 0.361 56.669 56.287 0.034 0.000 1.047 385 K CB 0.186 32.682 32.500 -0.005 0.000 0.821 385 K HN 0.291 nan 8.250 nan 0.000 0.513 386 N N -0.121 118.603 118.700 0.040 0.000 2.628 386 N HA -0.020 4.737 4.740 0.028 0.000 0.299 386 N C 0.510 176.039 175.510 0.032 0.000 1.834 386 N CA -0.096 52.972 53.050 0.029 0.000 0.871 386 N CB 1.417 39.919 38.487 0.026 0.000 1.377 386 N HN -0.105 nan 8.380 nan 0.000 0.493 387 V N -2.666 117.269 119.914 0.035 0.000 2.720 387 V HA 0.043 4.180 4.120 0.028 0.000 0.256 387 V C 1.615 177.724 176.094 0.025 0.000 1.082 387 V CA 1.986 64.306 62.300 0.033 0.000 1.101 387 V CB -0.575 31.269 31.823 0.036 0.000 0.693 387 V HN 0.333 nan 8.190 nan 0.000 0.479 388 G N -0.292 108.520 108.800 0.021 0.000 3.189 388 G HA2 0.209 4.186 3.960 0.028 0.000 0.225 388 G HA3 0.209 4.186 3.960 0.028 0.000 0.225 388 G C 0.560 175.470 174.900 0.015 0.000 1.159 388 G CA 0.638 45.748 45.100 0.017 0.000 0.763 388 G HN 0.574 nan 8.290 nan 0.000 0.549 389 S N 0.371 116.081 115.700 0.017 0.000 2.520 389 S HA 0.324 4.811 4.470 0.028 0.000 0.324 389 S C 1.029 175.638 174.600 0.016 0.000 1.069 389 S CA -0.564 57.645 58.200 0.015 0.000 1.121 389 S CB 0.912 64.121 63.200 0.015 0.000 0.971 389 S HN 0.148 nan 8.310 nan 0.000 0.463 390 E N 3.535 123.744 120.200 0.014 0.000 2.153 390 E HA -0.149 4.218 4.350 0.028 0.000 0.194 390 E C 1.673 178.282 176.600 0.014 0.000 0.988 390 E CA 1.233 57.641 56.400 0.014 0.000 0.811 390 E CB -0.008 29.699 29.700 0.012 0.000 0.746 390 E HN 0.789 nan 8.360 nan 0.000 0.466 391 Q N 0.123 119.931 119.800 0.013 0.000 2.084 391 Q HA -0.100 4.257 4.340 0.028 0.000 0.202 391 Q C 2.191 178.200 176.000 0.014 0.000 0.978 391 Q CA 1.493 57.303 55.803 0.012 0.000 0.844 391 Q CB -0.178 28.567 28.738 0.011 0.000 0.898 391 Q HN 0.241 nan 8.270 nan 0.000 0.426 392 A N 0.921 123.750 122.820 0.016 0.000 1.902 392 A HA -0.164 4.173 4.320 0.028 0.000 0.217 392 A C 2.060 179.657 177.584 0.022 0.000 1.181 392 A CA 1.141 53.190 52.037 0.020 0.000 0.623 392 A CB -0.690 18.323 19.000 0.022 0.000 0.818 392 A HN 0.289 nan 8.150 nan 0.000 0.443 393 L N -0.960 120.276 121.223 0.022 0.000 2.093 393 L HA -0.170 4.187 4.340 0.028 0.000 0.208 393 L C 2.633 179.515 176.870 0.021 0.000 1.085 393 L CA 1.678 56.531 54.840 0.023 0.000 0.755 393 L CB -0.522 41.550 42.059 0.022 0.000 0.904 393 L HN 0.469 nan 8.230 nan 0.000 0.435 394 E N 0.820 121.031 120.200 0.018 0.000 2.072 394 E HA -0.262 4.105 4.350 0.028 0.000 0.191 394 E C 2.011 178.621 176.600 0.017 0.000 0.985 394 E CA 1.426 57.836 56.400 0.016 0.000 0.801 394 E CB -0.007 29.701 29.700 0.014 0.000 0.750 394 E HN 0.415 nan 8.360 nan 0.000 0.452 395 E N -0.365 119.845 120.200 0.017 0.000 2.051 395 E HA -0.227 4.140 4.350 0.028 0.000 0.192 395 E C 1.948 178.559 176.600 0.019 0.000 0.991 395 E CA 1.159 57.569 56.400 0.017 0.000 0.799 395 E CB -0.273 29.437 29.700 0.016 0.000 0.748 395 E HN 0.327 nan 8.360 nan 0.000 0.449 396 A N 1.327 124.161 122.820 0.023 0.000 1.883 396 A HA -0.240 4.097 4.320 0.028 0.000 0.217 396 A C 2.212 179.812 177.584 0.026 0.000 1.186 396 A CA 1.821 53.874 52.037 0.027 0.000 0.624 396 A CB -0.656 18.363 19.000 0.032 0.000 0.822 396 A HN 0.231 nan 8.150 nan 0.000 0.444 397 R N -0.542 119.972 120.500 0.023 0.000 2.096 397 R HA -0.207 4.150 4.340 0.028 0.000 0.240 397 R C 2.488 178.800 176.300 0.021 0.000 1.139 397 R CA 2.170 58.283 56.100 0.022 0.000 0.952 397 R CB -0.330 29.982 30.300 0.020 0.000 0.854 397 R HN 0.730 nan 8.270 nan 0.000 0.436 398 Q N -0.693 119.118 119.800 0.018 0.000 2.124 398 Q HA -0.159 4.198 4.340 0.028 0.000 0.202 398 Q C 2.191 178.200 176.000 0.015 0.000 0.977 398 Q CA 1.556 57.368 55.803 0.016 0.000 0.850 398 Q CB -0.008 28.738 28.738 0.013 0.000 0.901 398 Q HN 0.324 nan 8.270 nan 0.000 0.429 399 R N -0.235 120.275 120.500 0.016 0.000 2.092 399 R HA -0.071 4.286 4.340 0.028 0.000 0.231 399 R C 2.309 178.620 176.300 0.018 0.000 1.119 399 R CA 0.942 57.050 56.100 0.013 0.000 0.970 399 R CB -0.196 30.113 30.300 0.015 0.000 0.864 399 R HN 0.068 nan 8.270 nan 0.000 0.440 400 V N 1.072 121.004 119.914 0.029 0.000 2.295 400 V HA -0.257 3.880 4.120 0.028 0.000 0.246 400 V C 2.432 178.548 176.094 0.037 0.000 1.049 400 V CA 2.050 64.376 62.300 0.043 0.000 1.024 400 V CB -0.719 31.130 31.823 0.043 0.000 0.648 400 V HN 0.412 nan 8.190 nan 0.000 0.447 401 A N -0.028 122.808 122.820 0.026 0.000 1.940 401 A HA -0.157 4.180 4.320 0.028 0.000 0.219 401 A C 2.415 180.009 177.584 0.018 0.000 1.176 401 A CA 2.147 54.197 52.037 0.022 0.000 0.631 401 A CB -0.784 18.230 19.000 0.023 0.000 0.814 401 A HN 0.597 nan 8.150 nan 0.000 0.446 402 A N -0.475 122.351 122.820 0.009 0.000 1.933 402 A HA -0.041 4.296 4.320 0.028 0.000 0.218 402 A C 2.162 179.732 177.584 -0.024 0.000 1.175 402 A CA 1.504 53.538 52.037 -0.005 0.000 0.628 402 A CB -0.508 18.485 19.000 -0.011 0.000 0.814 402 A HN 0.485 nan 8.150 nan 0.000 0.444 403 L N -0.400 120.809 121.223 -0.023 0.000 2.109 403 L HA -0.108 4.249 4.340 0.028 0.000 0.207 403 L C 2.726 179.609 176.870 0.022 0.000 1.086 403 L CA 1.718 56.516 54.840 -0.069 0.000 0.760 403 L CB -0.445 41.596 42.059 -0.030 0.000 0.910 403 L HN 0.627 nan 8.230 nan 0.000 0.437 404 T N -3.869 110.722 114.554 0.060 0.000 3.129 404 T HA 0.063 4.430 4.350 0.028 0.000 0.251 404 T C 0.377 175.050 174.700 -0.046 0.000 1.117 404 T CA 0.159 62.254 62.100 -0.010 0.000 1.034 404 T CB -0.089 68.703 68.868 -0.127 0.000 0.968 404 T HN 0.526 nan 8.240 nan 0.000 0.526 405 D N 0.000 120.417 120.400 0.029 0.000 6.856 405 D HA 0.000 4.657 4.640 0.028 0.000 0.175 405 D CA 0.000 54.045 54.000 0.074 0.000 0.868 405 D CB 0.000 40.876 40.800 0.127 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683