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 2vf2_1_A DATA FIRST_RESID 7 DATA SEQUENCE LTFESTSRFA EVDVDGPLKL HYHEAGVGND QTVVLLHGGG PGAASWTNFS DATA SEQUENCE RNIAVLARHF HVLAVDQPGY GHSDKRAEHG QFNRYAAMAL KGLFDQLGLG DATA SEQUENCE RVPLVGNSLG GGTAVRFALD YPARAGRLVL MGPGGLSINL FAPDPTEGVK DATA SEQUENCE RLSKFSVAPT RENLEAFLRV MVYDKNLITP ELVDQRFALA STPESLTATR DATA SEQUENCE AMGKSFAGAD FEAGMMWREV YRLRQPVLLI WGREDRVNPL DGALVALKTI DATA SEQUENCE PRAQLHVFGQ CGHWVQVEKF DEFNKLTIEF LGGG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.016 176.870 0.243 0.000 1.165 7 L CA 0.000 54.949 54.840 0.182 0.000 0.813 7 L CB 0.000 42.196 42.059 0.228 0.000 0.961 8 T N -2.004 112.604 114.554 0.089 0.000 2.888 8 T HA 0.455 4.804 4.350 -0.001 0.000 0.288 8 T C 0.738 175.122 174.700 -0.527 0.000 1.063 8 T CA -0.616 61.454 62.100 -0.050 0.000 1.010 8 T CB 1.394 70.261 68.868 -0.001 0.000 1.214 8 T HN 0.265 nan 8.240 nan 0.000 0.533 9 F N 1.101 120.503 119.950 -0.912 0.000 2.115 9 F HA -0.149 4.377 4.527 -0.001 0.000 0.300 9 F C 2.286 177.845 175.800 -0.402 0.000 1.092 9 F CA 2.320 59.721 58.000 -0.999 0.000 1.245 9 F CB 0.018 38.635 39.000 -0.640 0.000 0.995 9 F HN 0.718 nan 8.300 nan 0.000 0.481 10 E N -0.075 120.101 120.200 -0.040 0.000 2.102 10 E HA -0.080 4.269 4.350 -0.001 0.000 0.190 10 E C 2.364 178.910 176.600 -0.091 0.000 0.971 10 E CA 1.183 57.579 56.400 -0.007 0.000 0.821 10 E CB -0.346 29.392 29.700 0.064 0.000 0.777 10 E HN 0.397 nan 8.360 nan 0.000 0.460 11 S N -0.699 114.956 115.700 -0.076 0.000 2.402 11 S HA -0.199 4.271 4.470 -0.001 0.000 0.233 11 S C 2.012 176.568 174.600 -0.074 0.000 1.030 11 S CA 1.864 60.032 58.200 -0.053 0.000 1.003 11 S CB -0.942 62.251 63.200 -0.011 0.000 0.813 11 S HN 0.369 nan 8.310 nan 0.000 0.477 12 T N -1.354 113.127 114.554 -0.121 0.000 3.069 12 T HA 0.334 4.683 4.350 -0.001 0.000 0.252 12 T C 0.587 175.100 174.700 -0.312 0.000 1.053 12 T CA -0.076 61.972 62.100 -0.087 0.000 0.964 12 T CB -0.236 68.705 68.868 0.122 0.000 1.005 12 T HN 0.286 nan 8.240 nan 0.000 0.532 13 S N 2.290 117.713 115.700 -0.461 0.000 2.584 13 S HA 0.593 5.063 4.470 -0.001 0.000 0.270 13 S C 0.046 174.345 174.600 -0.502 0.000 1.346 13 S CA -0.607 57.209 58.200 -0.641 0.000 1.018 13 S CB 0.435 63.397 63.200 -0.396 0.000 0.899 13 S HN 0.446 nan 8.310 nan 0.000 0.542 14 R N 0.023 120.086 120.500 -0.728 0.000 2.728 14 R HA 0.480 4.819 4.340 -0.001 0.000 0.274 14 R C -1.794 173.981 176.300 -0.876 0.000 1.032 14 R CA -0.523 55.160 56.100 -0.695 0.000 0.866 14 R CB 0.758 30.441 30.300 -1.028 0.000 1.263 14 R HN 0.604 nan 8.270 nan 0.000 0.475 15 F N -0.439 119.305 119.950 -0.344 0.000 2.650 15 F HA 0.855 5.381 4.527 -0.001 0.000 0.320 15 F C -0.256 175.576 175.800 0.053 0.000 1.091 15 F CA -0.622 57.324 58.000 -0.090 0.000 0.962 15 F CB 2.434 41.422 39.000 -0.021 0.000 1.363 15 F HN 0.727 nan 8.300 nan 0.000 0.482 16 A N 0.541 123.580 122.820 0.366 0.000 2.610 16 A HA 0.720 5.040 4.320 -0.001 0.000 0.291 16 A C -1.863 175.852 177.584 0.219 0.000 1.086 16 A CA -0.695 51.510 52.037 0.278 0.000 0.677 16 A CB 2.059 21.248 19.000 0.316 0.000 1.278 16 A HN 0.577 nan 8.150 nan 0.000 0.414 17 E N 0.334 120.626 120.200 0.152 0.000 2.210 17 E HA 0.566 4.915 4.350 -0.001 0.000 0.266 17 E C -1.022 175.636 176.600 0.097 0.000 0.883 17 E CA -0.401 56.071 56.400 0.120 0.000 0.761 17 E CB 2.100 31.854 29.700 0.090 0.000 1.156 17 E HN 1.052 nan 8.360 nan 0.000 0.412 18 V N -0.356 119.611 119.914 0.088 0.000 3.160 18 V HA 0.591 4.710 4.120 -0.001 0.000 0.310 18 V C -0.870 175.259 176.094 0.059 0.000 1.181 18 V CA -1.117 61.223 62.300 0.066 0.000 1.047 18 V CB 2.274 34.132 31.823 0.059 0.000 1.068 18 V HN 0.541 nan 8.190 nan 0.000 0.441 19 D N 0.748 121.175 120.400 0.045 0.000 2.414 19 D HA 0.602 5.241 4.640 -0.001 0.000 0.232 19 D C -0.986 175.343 176.300 0.049 0.000 1.070 19 D CA -0.272 53.757 54.000 0.049 0.000 0.839 19 D CB 1.612 42.437 40.800 0.041 0.000 1.079 19 D HN 0.605 nan 8.370 nan 0.000 0.521 20 V N 4.334 124.291 119.914 0.072 0.000 2.305 20 V HA 0.256 4.375 4.120 -0.001 0.000 0.275 20 V C -0.180 175.985 176.094 0.118 0.000 1.020 20 V CA -0.832 61.526 62.300 0.096 0.000 0.811 20 V CB 1.153 33.047 31.823 0.119 0.000 1.031 20 V HN 0.669 nan 8.190 nan 0.000 0.439 21 D N 3.345 123.797 120.400 0.087 0.000 2.811 21 D HA -0.117 4.523 4.640 -0.001 0.000 0.231 21 D C 0.612 176.955 176.300 0.072 0.000 1.157 21 D CA 2.130 56.175 54.000 0.075 0.000 0.716 21 D CB -0.855 39.994 40.800 0.081 0.000 1.077 21 D HN 1.462 nan 8.370 nan 0.000 0.428 22 G N -1.852 106.989 108.800 0.069 0.000 2.465 22 G HA2 0.168 4.127 3.960 -0.001 0.000 0.681 22 G HA3 0.168 4.127 3.960 -0.001 0.000 0.681 22 G C -2.909 172.036 174.900 0.074 0.000 1.340 22 G CA -0.858 44.280 45.100 0.064 0.000 0.884 22 G HN -0.001 nan 8.290 nan 0.000 0.650 23 P HA 0.232 nan 4.420 nan 0.000 0.260 23 P C -0.258 177.096 177.300 0.089 0.000 1.147 23 P CA 0.227 63.368 63.100 0.069 0.000 0.758 23 P CB 0.483 32.217 31.700 0.058 0.000 0.744 24 L N 4.179 125.459 121.223 0.095 0.000 2.406 24 L HA 0.402 4.742 4.340 -0.001 0.000 0.272 24 L C -0.455 176.490 176.870 0.125 0.000 0.980 24 L CA -0.486 54.423 54.840 0.115 0.000 0.831 24 L CB 1.547 43.667 42.059 0.102 0.000 1.253 24 L HN 0.128 nan 8.230 nan 0.000 0.406 25 K N 5.785 126.275 120.400 0.152 0.000 2.201 25 K HA 0.601 4.921 4.320 -0.001 0.000 0.278 25 K C -1.257 175.487 176.600 0.241 0.000 1.027 25 K CA -0.389 56.015 56.287 0.195 0.000 0.909 25 K CB 1.214 33.832 32.500 0.195 0.000 1.062 25 K HN 0.542 nan 8.250 nan 0.000 0.465 26 L N 2.859 124.249 121.223 0.278 0.000 2.356 26 L HA 0.308 4.648 4.340 -0.001 0.000 0.277 26 L C 0.056 177.127 176.870 0.335 0.000 0.996 26 L CA -0.814 54.196 54.840 0.283 0.000 0.822 26 L CB 1.395 43.587 42.059 0.221 0.000 1.256 26 L HN 0.650 nan 8.230 nan 0.000 0.413 27 H N 3.577 122.732 119.070 0.142 0.000 2.525 27 H HA 0.403 4.959 4.556 -0.001 0.000 0.339 27 H C -1.372 173.926 175.328 -0.050 0.000 1.109 27 H CA -0.311 55.607 56.048 -0.216 0.000 1.352 27 H CB 1.254 30.926 29.762 -0.149 0.000 1.461 27 H HN 0.609 nan 8.280 nan 0.000 0.533 28 Y N 1.476 121.233 120.300 -0.905 0.000 2.840 28 Y HA 0.452 5.001 4.550 -0.001 0.000 0.324 28 Y C -1.616 173.791 175.900 -0.821 0.000 1.378 28 Y CA -1.143 56.562 58.100 -0.657 0.000 1.077 28 Y CB 1.368 39.670 38.460 -0.263 0.000 1.361 28 Y HN 0.548 nan 8.280 nan 0.000 0.459 29 H N 0.466 119.477 119.070 -0.098 0.000 2.768 29 H HA 0.497 5.052 4.556 -0.001 0.000 0.371 29 H C -1.575 173.795 175.328 0.069 0.000 1.151 29 H CA -0.869 55.117 56.048 -0.103 0.000 1.165 29 H CB 2.765 32.525 29.762 -0.004 0.000 1.722 29 H HN 0.811 nan 8.280 nan 0.000 0.543 30 E N 1.325 121.607 120.200 0.137 0.000 2.308 30 E HA 0.665 5.014 4.350 -0.001 0.000 0.275 30 E C -1.809 174.855 176.600 0.106 0.000 0.890 30 E CA -0.781 55.681 56.400 0.104 0.000 0.754 30 E CB 2.330 32.115 29.700 0.141 0.000 1.207 30 E HN 0.767 nan 8.360 nan 0.000 0.426 31 A N 1.657 124.530 122.820 0.089 0.000 2.581 31 A HA 0.690 5.009 4.320 -0.001 0.000 0.290 31 A C 0.211 177.880 177.584 0.142 0.000 1.119 31 A CA -0.173 51.934 52.037 0.115 0.000 0.670 31 A CB 0.931 20.003 19.000 0.120 0.000 1.280 31 A HN 1.196 nan 8.150 nan 0.000 0.425 32 G N -0.911 107.961 108.800 0.119 0.000 2.356 32 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.296 32 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.296 32 G C 0.746 175.745 174.900 0.166 0.000 1.022 32 G CA 0.637 45.805 45.100 0.114 0.000 0.961 32 G HN 1.589 nan 8.290 nan 0.000 0.510 33 V N -0.356 119.647 119.914 0.149 0.000 2.828 33 V HA -0.035 4.084 4.120 -0.001 0.000 0.260 33 V C 2.616 178.680 176.094 -0.050 0.000 1.101 33 V CA 2.449 64.796 62.300 0.079 0.000 1.123 33 V CB -0.377 31.485 31.823 0.064 0.000 0.704 33 V HN 0.772 nan 8.190 nan 0.000 0.493 34 G N -0.516 108.270 108.800 -0.024 0.000 3.141 34 G HA2 0.029 3.989 3.960 -0.001 0.000 0.218 34 G HA3 0.029 3.989 3.960 -0.001 0.000 0.218 34 G C 0.456 175.323 174.900 -0.056 0.000 1.170 34 G CA -0.313 44.756 45.100 -0.052 0.000 0.769 34 G HN 0.438 nan 8.290 nan 0.000 0.546 35 N N 0.711 119.389 118.700 -0.036 0.000 2.524 35 N HA 0.109 4.848 4.740 -0.001 0.000 0.283 35 N C 0.575 176.070 175.510 -0.025 0.000 1.142 35 N CA -0.466 52.571 53.050 -0.021 0.000 0.984 35 N CB 1.857 40.359 38.487 0.025 0.000 1.155 35 N HN -0.080 nan 8.380 nan 0.000 0.467 36 D N 0.904 121.289 120.400 -0.025 0.000 2.097 36 D HA -0.091 4.548 4.640 -0.001 0.000 0.197 36 D C -0.233 176.083 176.300 0.027 0.000 0.984 36 D CA 1.535 55.524 54.000 -0.019 0.000 0.826 36 D CB 0.461 41.245 40.800 -0.026 0.000 0.973 36 D HN 0.530 nan 8.370 nan 0.000 0.460 37 Q N -0.035 119.816 119.800 0.086 0.000 2.256 37 Q HA 0.413 4.752 4.340 -0.001 0.000 0.257 37 Q C -0.740 175.408 176.000 0.248 0.000 0.936 37 Q CA -0.332 55.571 55.803 0.167 0.000 0.903 37 Q CB 1.943 30.830 28.738 0.248 0.000 1.263 37 Q HN -0.058 nan 8.270 nan 0.000 0.440 38 T N 1.865 116.513 114.554 0.157 0.000 2.795 38 T HA 0.454 4.803 4.350 -0.001 0.000 0.282 38 T C -0.429 174.243 174.700 -0.047 0.000 0.980 38 T CA -0.475 61.686 62.100 0.101 0.000 1.012 38 T CB 1.033 69.955 68.868 0.091 0.000 0.936 38 T HN 0.279 nan 8.240 nan 0.000 0.457 39 V N 3.873 123.705 119.914 -0.136 0.000 2.531 39 V HA 0.417 4.536 4.120 -0.001 0.000 0.301 39 V C -0.220 175.714 176.094 -0.267 0.000 1.034 39 V CA -0.890 61.265 62.300 -0.242 0.000 0.865 39 V CB 1.995 33.577 31.823 -0.402 0.000 0.995 39 V HN 0.699 nan 8.190 nan 0.000 0.424 40 V N 6.193 125.957 119.914 -0.250 0.000 2.383 40 V HA 0.429 4.549 4.120 -0.001 0.000 0.275 40 V C -0.041 175.896 176.094 -0.262 0.000 1.036 40 V CA -0.408 61.743 62.300 -0.248 0.000 0.889 40 V CB 1.337 33.044 31.823 -0.192 0.000 0.985 40 V HN 0.611 nan 8.190 nan 0.000 0.459 41 L N 6.462 127.490 121.223 -0.326 0.000 2.282 41 L HA 0.605 4.944 4.340 -0.001 0.000 0.288 41 L C -0.630 176.090 176.870 -0.250 0.000 1.033 41 L CA -0.414 54.136 54.840 -0.482 0.000 0.807 41 L CB 1.272 42.729 42.059 -1.004 0.000 1.209 41 L HN 0.421 nan 8.230 nan 0.000 0.423 42 L N 3.141 124.307 121.223 -0.096 0.000 2.356 42 L HA 0.410 4.749 4.340 -0.001 0.000 0.277 42 L C -0.156 176.833 176.870 0.199 0.000 0.996 42 L CA -0.913 53.950 54.840 0.037 0.000 0.822 42 L CB 1.596 43.620 42.059 -0.060 0.000 1.256 42 L HN 0.644 nan 8.230 nan 0.000 0.413 43 H N 0.813 120.028 119.070 0.241 0.000 2.546 43 H HA 0.622 5.177 4.556 -0.001 0.000 0.365 43 H C 0.441 175.706 175.328 -0.104 0.000 1.220 43 H CA -0.366 55.728 56.048 0.076 0.000 1.386 43 H CB 0.709 30.464 29.762 -0.012 0.000 1.510 43 H HN 0.589 nan 8.280 nan 0.000 0.591 44 G N -1.036 107.684 108.800 -0.133 0.000 2.651 44 G HA2 0.385 4.344 3.960 -0.001 0.000 0.260 44 G HA3 0.385 4.344 3.960 -0.001 0.000 0.260 44 G C 0.407 175.276 174.900 -0.053 0.000 1.216 44 G CA -0.627 44.402 45.100 -0.117 0.000 0.913 44 G HN 0.975 nan 8.290 nan 0.000 0.535 45 G N -0.680 108.119 108.800 -0.003 0.000 4.433 45 G HA2 0.524 4.484 3.960 -0.001 0.000 0.304 45 G HA3 0.524 4.484 3.960 -0.001 0.000 0.304 45 G C 0.596 175.640 174.900 0.240 0.000 1.254 45 G CA 0.409 45.503 45.100 -0.011 0.000 0.999 45 G HN 0.871 nan 8.290 nan 0.000 0.576 46 G N 0.566 109.541 108.800 0.292 0.000 2.525 46 G HA2 0.469 4.428 3.960 -0.001 0.000 0.276 46 G HA3 0.469 4.428 3.960 -0.001 0.000 0.276 46 G C -2.589 172.415 174.900 0.173 0.000 1.388 46 G CA -1.032 44.231 45.100 0.272 0.000 1.050 46 G HN 0.126 nan 8.290 nan 0.000 0.520 47 P HA 0.302 nan 4.420 nan 0.000 0.281 47 P C 0.519 177.835 177.300 0.026 0.000 1.286 47 P CA 1.069 64.136 63.100 -0.054 0.000 0.772 47 P CB 1.045 32.522 31.700 -0.373 0.000 0.862 48 G N 2.541 111.383 108.800 0.070 0.000 2.143 48 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.249 48 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.249 48 G C 0.386 175.339 174.900 0.088 0.000 0.981 48 G CA -0.077 45.061 45.100 0.063 0.000 0.665 48 G HN 0.809 nan 8.290 nan 0.000 0.528 49 A N -0.497 122.418 122.820 0.157 0.000 2.322 49 A HA 1.035 5.354 4.320 -0.001 0.000 0.269 49 A C 0.629 178.210 177.584 -0.006 0.000 1.094 49 A CA 0.959 53.046 52.037 0.084 0.000 0.807 49 A CB 1.151 20.226 19.000 0.126 0.000 1.047 49 A HN 2.262 nan 8.150 nan 0.000 0.487 50 A N 0.408 123.106 122.820 -0.203 0.000 2.599 50 A HA 0.611 4.930 4.320 -0.001 0.000 0.290 50 A C 0.934 178.305 177.584 -0.355 0.000 1.101 50 A CA 0.254 52.064 52.037 -0.379 0.000 0.674 50 A CB -0.076 18.908 19.000 -0.028 0.000 1.277 50 A HN 1.013 nan 8.150 nan 0.000 0.419 51 S N -0.442 115.117 115.700 -0.235 0.000 2.372 51 S HA -0.197 4.272 4.470 -0.001 0.000 0.227 51 S C 1.513 176.159 174.600 0.077 0.000 1.044 51 S CA 2.120 60.367 58.200 0.078 0.000 1.050 51 S CB -0.314 62.995 63.200 0.181 0.000 0.901 51 S HN 0.715 nan 8.310 nan 0.000 0.447 52 W N 2.222 123.433 121.300 -0.148 0.000 2.409 52 W HA -0.132 4.527 4.660 -0.001 0.000 0.299 52 W C 2.431 178.889 176.519 -0.102 0.000 1.203 52 W CA 1.852 59.088 57.345 -0.181 0.000 1.298 52 W CB -0.700 28.661 29.460 -0.164 0.000 1.127 52 W HN 0.466 nan 8.180 nan 0.000 0.528 53 T N -2.253 112.329 114.554 0.046 0.000 2.995 53 T HA -0.145 4.205 4.350 -0.001 0.000 0.269 53 T C 1.550 176.045 174.700 -0.343 0.000 1.091 53 T CA 1.173 63.206 62.100 -0.111 0.000 1.128 53 T CB -0.638 68.195 68.868 -0.059 0.000 0.891 53 T HN 0.182 nan 8.240 nan 0.000 0.492 54 N N 0.168 118.621 118.700 -0.411 0.000 2.207 54 N HA 0.049 4.788 4.740 -0.001 0.000 0.182 54 N C -0.063 174.933 175.510 -0.856 0.000 1.020 54 N CA 0.950 53.562 53.050 -0.731 0.000 0.858 54 N CB 0.051 38.047 38.487 -0.818 0.000 0.991 54 N HN 0.380 nan 8.380 nan 0.000 0.427 55 F N -0.050 119.692 119.950 -0.347 0.000 2.855 55 F HA 0.222 4.749 4.527 -0.001 0.000 0.317 55 F C 1.665 177.159 175.800 -0.509 0.000 1.169 55 F CA -0.456 57.337 58.000 -0.345 0.000 1.299 55 F CB 0.322 39.170 39.000 -0.254 0.000 0.962 55 F HN -0.056 nan 8.300 nan 0.000 0.506 56 S N -0.159 115.239 115.700 -0.503 0.000 2.414 56 S HA -0.064 4.405 4.470 -0.001 0.000 0.227 56 S C 1.844 176.193 174.600 -0.417 0.000 1.022 56 S CA 0.495 58.274 58.200 -0.701 0.000 0.958 56 S CB -0.152 62.655 63.200 -0.655 0.000 0.797 56 S HN 0.430 nan 8.310 nan 0.000 0.493 57 R N 1.142 121.450 120.500 -0.320 0.000 2.313 57 R HA 0.232 4.571 4.340 -0.001 0.000 0.199 57 R C 0.620 176.874 176.300 -0.077 0.000 0.958 57 R CA 0.967 56.893 56.100 -0.290 0.000 1.047 57 R CB -0.218 29.796 30.300 -0.476 0.000 0.955 57 R HN 0.666 nan 8.270 nan 0.000 0.481 58 N N -0.921 117.758 118.700 -0.036 0.000 2.360 58 N HA 0.118 4.857 4.740 -0.001 0.000 0.211 58 N C 1.207 176.731 175.510 0.022 0.000 1.147 58 N CA -0.135 52.971 53.050 0.094 0.000 0.866 58 N CB 0.308 38.956 38.487 0.268 0.000 1.206 58 N HN -0.040 nan 8.380 nan 0.000 0.478 59 I N 1.445 121.961 120.570 -0.091 0.000 2.252 59 I HA -0.152 4.018 4.170 -0.001 0.000 0.245 59 I C 2.384 178.487 176.117 -0.024 0.000 1.102 59 I CA 1.080 62.320 61.300 -0.100 0.000 1.385 59 I CB -0.134 37.731 38.000 -0.225 0.000 1.064 59 I HN 0.206 nan 8.210 nan 0.000 0.414 60 A N 0.161 122.963 122.820 -0.031 0.000 1.898 60 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 60 A C 2.399 180.017 177.584 0.057 0.000 1.181 60 A CA 1.544 53.596 52.037 0.026 0.000 0.620 60 A CB -0.887 18.127 19.000 0.023 0.000 0.819 60 A HN 0.230 nan 8.150 nan 0.000 0.442 61 V N -0.041 119.919 119.914 0.076 0.000 2.343 61 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 61 V C 2.441 178.658 176.094 0.206 0.000 1.051 61 V CA 1.885 64.265 62.300 0.133 0.000 1.036 61 V CB -0.717 31.193 31.823 0.145 0.000 0.654 61 V HN 0.552 nan 8.190 nan 0.000 0.451 62 L N 0.012 121.340 121.223 0.174 0.000 2.395 62 L HA 0.026 4.365 4.340 -0.001 0.000 0.218 62 L C 2.513 179.540 176.870 0.261 0.000 1.130 62 L CA 0.958 55.953 54.840 0.257 0.000 0.826 62 L CB -0.564 41.571 42.059 0.128 0.000 0.941 62 L HN 0.322 nan 8.230 nan 0.000 0.451 63 A N 0.042 122.946 122.820 0.139 0.000 2.066 63 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 63 A C 2.275 179.873 177.584 0.025 0.000 1.157 63 A CA 0.794 52.887 52.037 0.095 0.000 0.670 63 A CB -0.325 18.718 19.000 0.070 0.000 0.804 63 A HN 0.325 nan 8.150 nan 0.000 0.453 64 R N -1.448 119.021 120.500 -0.052 0.000 2.235 64 R HA -0.052 4.287 4.340 -0.001 0.000 0.213 64 R C 0.921 176.894 176.300 -0.547 0.000 1.059 64 R CA 1.463 57.375 56.100 -0.315 0.000 0.997 64 R CB -0.162 29.857 30.300 -0.468 0.000 0.884 64 R HN 0.777 nan 8.270 nan 0.000 0.462 65 H N -3.014 115.991 119.070 -0.108 0.000 3.266 65 H HA 0.248 4.803 4.556 -0.001 0.000 0.246 65 H C -0.417 174.599 175.328 -0.519 0.000 0.998 65 H CA -0.075 55.748 56.048 -0.374 0.000 1.152 65 H CB 0.636 30.058 29.762 -0.566 0.000 1.466 65 H HN -0.101 nan 8.280 nan 0.000 0.481 66 F N -0.086 119.931 119.950 0.111 0.000 2.620 66 F HA 0.267 4.794 4.527 -0.001 0.000 0.320 66 F C 0.005 175.854 175.800 0.083 0.000 1.069 66 F CA -1.142 56.902 58.000 0.073 0.000 0.953 66 F CB 1.388 40.409 39.000 0.035 0.000 1.322 66 F HN 0.062 nan 8.300 nan 0.000 0.479 67 H N 1.975 121.152 119.070 0.177 0.000 2.761 67 H HA 0.527 5.082 4.556 -0.001 0.000 0.284 67 H C -1.429 173.922 175.328 0.040 0.000 1.105 67 H CA -0.333 55.758 56.048 0.071 0.000 1.352 67 H CB 0.755 30.531 29.762 0.024 0.000 1.423 67 H HN 0.327 nan 8.280 nan 0.000 0.464 68 V N 7.827 127.617 119.914 -0.206 0.000 2.439 68 V HA 0.206 4.326 4.120 -0.001 0.000 0.282 68 V C 0.158 176.067 176.094 -0.308 0.000 1.039 68 V CA -0.597 61.576 62.300 -0.212 0.000 0.913 68 V CB 1.499 33.274 31.823 -0.081 0.000 0.983 68 V HN 0.664 nan 8.190 nan 0.000 0.460 69 L N 4.930 125.973 121.223 -0.301 0.000 2.388 69 L HA 0.650 4.989 4.340 -0.001 0.000 0.267 69 L C 0.080 176.838 176.870 -0.186 0.000 0.995 69 L CA -0.477 54.213 54.840 -0.251 0.000 0.864 69 L CB 1.618 43.450 42.059 -0.378 0.000 1.216 69 L HN 0.695 nan 8.230 nan 0.000 0.430 70 A N 4.005 126.784 122.820 -0.069 0.000 2.294 70 A HA 0.637 4.956 4.320 -0.001 0.000 0.316 70 A C -0.258 177.377 177.584 0.085 0.000 1.359 70 A CA -0.378 51.633 52.037 -0.044 0.000 0.956 70 A CB 0.638 19.621 19.000 -0.029 0.000 1.155 70 A HN 0.385 nan 8.150 nan 0.000 0.544 71 V N 3.723 123.678 119.914 0.068 0.000 2.350 71 V HA 0.140 4.259 4.120 -0.001 0.000 0.276 71 V C -0.343 175.902 176.094 0.252 0.000 1.028 71 V CA -0.864 61.508 62.300 0.118 0.000 0.860 71 V CB 0.952 32.789 31.823 0.024 0.000 0.990 71 V HN 0.807 nan 8.190 nan 0.000 0.453 72 D N 4.175 124.724 120.400 0.249 0.000 2.520 72 D HA 0.053 4.692 4.640 -0.001 0.000 0.243 72 D C 0.321 176.860 176.300 0.399 0.000 1.160 72 D CA 0.741 54.946 54.000 0.342 0.000 0.877 72 D CB 0.516 41.492 40.800 0.293 0.000 1.150 72 D HN 0.571 nan 8.370 nan 0.000 0.494 73 Q N 3.147 123.293 119.800 0.575 0.000 2.259 73 Q HA 0.261 4.600 4.340 -0.001 0.000 0.249 73 Q C -2.049 174.225 176.000 0.456 0.000 0.914 73 Q CA -1.866 54.154 55.803 0.362 0.000 0.904 73 Q CB 1.108 29.991 28.738 0.241 0.000 1.213 73 Q HN 0.240 nan 8.270 nan 0.000 0.428 74 P HA -0.170 nan 4.420 nan 0.000 0.261 74 P C 0.434 178.039 177.300 0.508 0.000 1.165 74 P CA 1.374 64.622 63.100 0.246 0.000 0.759 74 P CB 0.308 31.939 31.700 -0.114 0.000 0.772 75 G N 1.194 110.225 108.800 0.385 0.000 2.195 75 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.224 75 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.224 75 G C -0.506 174.294 174.900 -0.166 0.000 0.990 75 G CA -0.362 44.849 45.100 0.185 0.000 0.639 75 G HN 0.502 nan 8.290 nan 0.000 0.514 76 Y N -0.705 119.747 120.300 0.253 0.000 2.581 76 Y HA 0.555 5.104 4.550 -0.001 0.000 0.345 76 Y C 1.246 177.224 175.900 0.129 0.000 1.036 76 Y CA 0.303 58.519 58.100 0.193 0.000 1.042 76 Y CB 1.533 40.184 38.460 0.318 0.000 1.289 76 Y HN 1.184 nan 8.280 nan 0.000 0.471 77 G N 0.905 109.801 108.800 0.161 0.000 2.596 77 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.304 77 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.304 77 G C -0.026 174.815 174.900 -0.099 0.000 1.189 77 G CA 0.871 45.992 45.100 0.035 0.000 0.986 77 G HN 0.874 nan 8.290 nan 0.000 0.548 78 H N 0.698 119.953 119.070 0.307 0.000 2.467 78 H HA 0.621 5.176 4.556 -0.001 0.000 0.275 78 H C 0.390 175.894 175.328 0.293 0.000 1.131 78 H CA 0.333 56.517 56.048 0.228 0.000 0.989 78 H CB 0.583 30.366 29.762 0.036 0.000 1.696 78 H HN 0.353 nan 8.280 nan 0.000 0.574 79 S N 0.492 116.399 115.700 0.346 0.000 2.638 79 S HA 0.126 4.595 4.470 -0.001 0.000 0.298 79 S C -0.379 174.372 174.600 0.251 0.000 1.111 79 S CA -0.975 57.415 58.200 0.318 0.000 1.027 79 S CB 1.141 64.528 63.200 0.313 0.000 1.064 79 S HN 0.304 nan 8.310 nan 0.000 0.525 80 D N 2.087 122.626 120.400 0.231 0.000 2.531 80 D HA 0.050 4.690 4.640 -0.001 0.000 0.239 80 D C -0.267 176.161 176.300 0.214 0.000 1.144 80 D CA 0.755 54.875 54.000 0.201 0.000 0.869 80 D CB 0.254 41.168 40.800 0.191 0.000 1.160 80 D HN 0.233 nan 8.370 nan 0.000 0.484 81 K N 3.168 123.669 120.400 0.168 0.000 2.403 81 K HA 0.172 4.492 4.320 -0.001 0.000 0.235 81 K C 0.487 177.173 176.600 0.144 0.000 1.142 81 K CA -0.435 55.945 56.287 0.155 0.000 1.114 81 K CB 0.613 33.166 32.500 0.087 0.000 1.777 81 K HN 0.165 nan 8.250 nan 0.000 0.424 82 R N 0.149 120.768 120.500 0.197 0.000 2.905 82 R HA 0.022 4.362 4.340 -0.001 0.000 0.273 82 R C 0.788 177.140 176.300 0.087 0.000 1.033 82 R CA 0.396 56.584 56.100 0.145 0.000 1.182 82 R CB 0.337 30.748 30.300 0.185 0.000 1.097 82 R HN 0.490 nan 8.270 nan 0.000 0.504 83 A N 0.740 123.568 122.820 0.012 0.000 2.470 83 A HA 0.125 4.445 4.320 -0.001 0.000 0.251 83 A C 0.035 177.536 177.584 -0.139 0.000 1.245 83 A CA -0.004 52.001 52.037 -0.053 0.000 0.932 83 A CB 0.360 19.337 19.000 -0.040 0.000 1.037 83 A HN 0.686 nan 8.150 nan 0.000 0.522 84 E N 0.281 120.389 120.200 -0.154 0.000 2.291 84 E HA 0.492 4.841 4.350 -0.001 0.000 0.276 84 E C -1.650 174.788 176.600 -0.271 0.000 0.896 84 E CA -0.540 55.723 56.400 -0.229 0.000 0.774 84 E CB 1.286 30.916 29.700 -0.118 0.000 1.227 84 E HN 0.695 nan 8.360 nan 0.000 0.413 85 H N 0.642 119.574 119.070 -0.231 0.000 3.014 85 H HA 0.636 5.191 4.556 -0.001 0.000 0.337 85 H C -0.007 175.191 175.328 -0.217 0.000 1.320 85 H CA -0.681 55.108 56.048 -0.431 0.000 1.128 85 H CB 0.674 29.791 29.762 -1.075 0.000 1.862 85 H HN 0.496 nan 8.280 nan 0.000 0.536 86 G N -0.610 108.207 108.800 0.028 0.000 2.504 86 G HA2 0.192 4.151 3.960 -0.001 0.000 0.257 86 G HA3 0.192 4.151 3.960 -0.001 0.000 0.257 86 G C -0.510 174.541 174.900 0.251 0.000 1.451 86 G CA -0.756 44.417 45.100 0.121 0.000 1.059 86 G HN 0.728 nan 8.290 nan 0.000 0.550 87 Q N -0.321 119.611 119.800 0.220 0.000 2.308 87 Q HA -0.095 4.245 4.340 -0.001 0.000 0.313 87 Q C 0.806 176.985 176.000 0.298 0.000 1.075 87 Q CA 0.045 56.010 55.803 0.269 0.000 0.995 87 Q CB 0.202 29.047 28.738 0.177 0.000 1.107 87 Q HN 0.473 nan 8.270 nan 0.000 0.380 88 F N 5.496 125.592 119.950 0.243 0.000 2.234 88 F HA -0.207 4.320 4.527 -0.001 0.000 0.299 88 F C 1.219 177.124 175.800 0.175 0.000 1.087 88 F CA 1.800 59.921 58.000 0.202 0.000 1.340 88 F CB 0.305 39.431 39.000 0.210 0.000 1.031 88 F HN 0.678 nan 8.300 nan 0.000 0.500 89 N N -0.256 118.587 118.700 0.238 0.000 2.135 89 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 89 N C 1.866 177.379 175.510 0.005 0.000 1.027 89 N CA 0.968 54.092 53.050 0.123 0.000 0.849 89 N CB -0.275 38.306 38.487 0.158 0.000 1.002 89 N HN 0.139 nan 8.380 nan 0.000 0.425 90 R N 0.036 120.553 120.500 0.029 0.000 2.083 90 R HA -0.213 4.126 4.340 -0.001 0.000 0.237 90 R C 2.089 178.392 176.300 0.004 0.000 1.137 90 R CA 1.319 57.420 56.100 0.002 0.000 0.951 90 R CB -0.439 29.870 30.300 0.014 0.000 0.851 90 R HN 0.309 nan 8.270 nan 0.000 0.434 91 Y N 0.462 120.670 120.300 -0.154 0.000 2.151 91 Y HA -0.229 4.321 4.550 -0.001 0.000 0.284 91 Y C 1.912 177.654 175.900 -0.264 0.000 1.166 91 Y CA 1.590 59.562 58.100 -0.212 0.000 1.163 91 Y CB -0.622 37.644 38.460 -0.324 0.000 0.974 91 Y HN 0.195 nan 8.280 nan 0.000 0.511 92 A N -0.153 122.341 122.820 -0.544 0.000 2.067 92 A HA 0.193 4.512 4.320 -0.001 0.000 0.217 92 A C 2.364 179.838 177.584 -0.182 0.000 1.156 92 A CA 1.103 52.832 52.037 -0.514 0.000 0.683 92 A CB -1.142 17.554 19.000 -0.507 0.000 0.808 92 A HN 0.559 nan 8.150 nan 0.000 0.455 93 A N -0.240 122.547 122.820 -0.054 0.000 1.897 93 A HA -0.029 4.290 4.320 -0.001 0.000 0.215 93 A C 2.183 179.834 177.584 0.113 0.000 1.181 93 A CA 1.527 53.651 52.037 0.145 0.000 0.620 93 A CB -0.530 18.543 19.000 0.121 0.000 0.821 93 A HN 0.474 nan 8.150 nan 0.000 0.443 94 M N -0.277 119.345 119.600 0.036 0.000 2.082 94 M HA -0.245 4.235 4.480 -0.001 0.000 0.258 94 M C 2.532 178.802 176.300 -0.050 0.000 1.069 94 M CA 1.732 57.041 55.300 0.015 0.000 1.102 94 M CB -0.469 32.147 32.600 0.027 0.000 1.336 94 M HN 0.501 nan 8.290 nan 0.000 0.404 95 A N 0.007 122.764 122.820 -0.105 0.000 1.877 95 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 95 A C 2.059 179.632 177.584 -0.018 0.000 1.186 95 A CA 1.474 53.455 52.037 -0.093 0.000 0.620 95 A CB -0.850 18.033 19.000 -0.196 0.000 0.822 95 A HN 0.411 nan 8.150 nan 0.000 0.443 96 L N -0.211 121.022 121.223 0.018 0.000 2.046 96 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 96 L C 2.351 179.284 176.870 0.105 0.000 1.077 96 L CA 2.551 57.451 54.840 0.100 0.000 0.747 96 L CB -0.539 41.584 42.059 0.107 0.000 0.896 96 L HN 0.429 nan 8.230 nan 0.000 0.432 97 K N -0.319 120.055 120.400 -0.044 0.000 2.044 97 K HA -0.125 4.195 4.320 -0.001 0.000 0.210 97 K C 2.004 178.536 176.600 -0.114 0.000 1.049 97 K CA 1.795 57.884 56.287 -0.329 0.000 0.927 97 K CB -1.135 30.891 32.500 -0.789 0.000 0.713 97 K HN 0.344 nan 8.250 nan 0.000 0.443 98 G N 0.922 109.688 108.800 -0.057 0.000 2.446 98 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 98 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 98 G C 1.491 176.428 174.900 0.062 0.000 1.168 98 G CA 1.097 46.197 45.100 0.001 0.000 0.771 98 G HN 0.383 nan 8.290 nan 0.000 0.551 99 L N -0.962 120.320 121.223 0.098 0.000 2.141 99 L HA 0.190 4.529 4.340 -0.001 0.000 0.209 99 L C 2.444 179.401 176.870 0.144 0.000 1.094 99 L CA 1.325 56.225 54.840 0.101 0.000 0.763 99 L CB -0.343 41.748 42.059 0.053 0.000 0.908 99 L HN 0.127 nan 8.230 nan 0.000 0.437 100 F N 0.404 120.327 119.950 -0.044 0.000 2.075 100 F HA -0.186 4.340 4.527 -0.001 0.000 0.297 100 F C 2.354 178.137 175.800 -0.029 0.000 1.113 100 F CA 1.642 59.623 58.000 -0.032 0.000 1.218 100 F CB -0.865 38.148 39.000 0.023 0.000 0.984 100 F HN 0.166 nan 8.300 nan 0.000 0.472 101 D N -0.260 120.249 120.400 0.182 0.000 2.104 101 D HA -0.228 4.412 4.640 -0.001 0.000 0.194 101 D C 2.209 178.539 176.300 0.049 0.000 0.994 101 D CA 1.376 55.422 54.000 0.076 0.000 0.830 101 D CB -0.588 40.228 40.800 0.027 0.000 0.959 101 D HN 0.389 nan 8.370 nan 0.000 0.452 102 Q N 0.047 119.877 119.800 0.050 0.000 1.975 102 Q HA -0.168 4.171 4.340 -0.001 0.000 0.205 102 Q C 1.883 177.899 176.000 0.026 0.000 0.990 102 Q CA 1.230 57.056 55.803 0.040 0.000 0.845 102 Q CB -0.173 28.596 28.738 0.052 0.000 0.913 102 Q HN 0.135 nan 8.270 nan 0.000 0.420 103 L N 0.609 121.836 121.223 0.007 0.000 2.549 103 L HA 0.079 4.418 4.340 -0.001 0.000 0.230 103 L C 1.243 178.096 176.870 -0.027 0.000 1.162 103 L CA 1.391 56.221 54.840 -0.017 0.000 0.834 103 L CB -0.965 41.049 42.059 -0.075 0.000 0.947 103 L HN 0.530 nan 8.230 nan 0.000 0.452 104 G N 0.262 109.053 108.800 -0.014 0.000 2.350 104 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.298 104 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.298 104 G C 0.045 174.920 174.900 -0.041 0.000 1.037 104 G CA 0.031 45.125 45.100 -0.010 0.000 1.074 104 G HN 0.292 nan 8.290 nan 0.000 0.511 105 L N -0.186 120.983 121.223 -0.090 0.000 2.357 105 L HA 0.672 5.012 4.340 -0.001 0.000 0.273 105 L C 1.591 178.451 176.870 -0.017 0.000 1.080 105 L CA -0.247 54.493 54.840 -0.166 0.000 0.803 105 L CB 1.268 42.995 42.059 -0.553 0.000 1.174 105 L HN 0.295 nan 8.230 nan 0.000 0.443 106 G N 1.590 110.394 108.800 0.007 0.000 2.756 106 G HA2 0.133 4.092 3.960 -0.001 0.000 0.203 106 G HA3 0.133 4.092 3.960 -0.001 0.000 0.203 106 G C -0.089 174.907 174.900 0.161 0.000 2.015 106 G CA -0.247 44.903 45.100 0.084 0.000 0.835 106 G HN 0.534 nan 8.290 nan 0.000 0.648 107 R N -0.036 120.534 120.500 0.115 0.000 2.229 107 R HA 0.536 4.876 4.340 -0.001 0.000 0.332 107 R C -1.283 175.077 176.300 0.101 0.000 0.989 107 R CA -0.172 56.014 56.100 0.145 0.000 0.842 107 R CB 1.193 31.552 30.300 0.099 0.000 1.119 107 R HN 0.164 nan 8.270 nan 0.000 0.456 108 V N 5.692 125.691 119.914 0.141 0.000 2.960 108 V HA 0.622 4.742 4.120 -0.001 0.000 0.315 108 V C -2.249 173.862 176.094 0.029 0.000 1.087 108 V CA -2.268 60.054 62.300 0.037 0.000 0.982 108 V CB 1.997 33.778 31.823 -0.070 0.000 1.039 108 V HN 0.820 nan 8.190 nan 0.000 0.437 109 P HA 0.492 nan 4.420 nan 0.000 0.290 109 P C -1.355 175.891 177.300 -0.090 0.000 1.276 109 P CA -0.294 62.776 63.100 -0.050 0.000 0.808 109 P CB 1.143 32.786 31.700 -0.095 0.000 0.966 110 L N 2.774 123.957 121.223 -0.065 0.000 2.322 110 L HA 0.540 4.879 4.340 -0.001 0.000 0.281 110 L C -0.155 176.668 176.870 -0.078 0.000 1.014 110 L CA -1.070 53.710 54.840 -0.099 0.000 0.815 110 L CB 2.085 44.078 42.059 -0.110 0.000 1.247 110 L HN 0.043 nan 8.230 nan 0.000 0.421 111 V N 2.144 121.988 119.914 -0.116 0.000 2.325 111 V HA 0.692 4.812 4.120 -0.001 0.000 0.280 111 V C 0.254 176.322 176.094 -0.043 0.000 1.016 111 V CA -0.361 61.897 62.300 -0.070 0.000 0.818 111 V CB 1.286 33.039 31.823 -0.116 0.000 1.019 111 V HN 0.894 nan 8.190 nan 0.000 0.434 112 G N 3.723 112.534 108.800 0.019 0.000 2.638 112 G HA2 0.653 4.612 3.960 -0.001 0.000 0.302 112 G HA3 0.653 4.612 3.960 -0.001 0.000 0.302 112 G C -1.181 173.734 174.900 0.026 0.000 1.365 112 G CA -0.724 44.409 45.100 0.055 0.000 0.987 112 G HN 0.614 nan 8.290 nan 0.000 0.495 113 N N 0.281 118.984 118.700 0.005 0.000 2.319 113 N HA 0.665 5.404 4.740 -0.001 0.000 0.305 113 N C 0.499 175.921 175.510 -0.147 0.000 1.103 113 N CA 0.113 53.083 53.050 -0.133 0.000 0.815 113 N CB 1.774 40.116 38.487 -0.241 0.000 1.288 113 N HN 0.837 nan 8.380 nan 0.000 0.493 114 S N 0.380 115.983 115.700 -0.162 0.000 4.114 114 S HA -0.320 4.150 4.470 -0.001 0.000 0.618 114 S C 0.923 175.530 174.600 0.013 0.000 1.937 114 S CA 1.190 59.377 58.200 -0.023 0.000 4.228 114 S CB -1.487 61.744 63.200 0.052 0.000 0.216 114 S HN 0.825 nan 8.310 nan 0.000 0.528 115 L N 2.771 124.006 121.223 0.018 0.000 2.079 115 L HA 0.160 4.499 4.340 -0.001 0.000 0.210 115 L C 2.544 179.403 176.870 -0.018 0.000 1.081 115 L CA 3.110 57.955 54.840 0.009 0.000 0.752 115 L CB -1.419 40.604 42.059 -0.059 0.000 0.896 115 L HN 0.748 nan 8.230 nan 0.000 0.433 116 G N -1.238 107.503 108.800 -0.098 0.000 2.422 116 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.218 116 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.218 116 G C 1.524 176.407 174.900 -0.027 0.000 1.146 116 G CA 0.550 45.593 45.100 -0.096 0.000 0.769 116 G HN 0.590 nan 8.290 nan 0.000 0.547 117 G N 0.633 109.421 108.800 -0.019 0.000 2.432 117 G HA2 0.090 4.049 3.960 -0.001 0.000 0.219 117 G HA3 0.090 4.049 3.960 -0.001 0.000 0.219 117 G C 1.692 176.612 174.900 0.034 0.000 1.135 117 G CA 1.292 46.390 45.100 -0.002 0.000 0.767 117 G HN 0.569 nan 8.290 nan 0.000 0.550 118 G N 0.064 108.897 108.800 0.055 0.000 2.403 118 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.216 118 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.216 118 G C 1.800 176.753 174.900 0.088 0.000 1.154 118 G CA 1.585 46.738 45.100 0.089 0.000 0.784 118 G HN 0.364 nan 8.290 nan 0.000 0.538 119 T N 1.755 116.357 114.554 0.081 0.000 2.737 119 T HA 0.067 4.416 4.350 -0.001 0.000 0.265 119 T C 2.858 177.603 174.700 0.074 0.000 1.038 119 T CA 1.360 63.503 62.100 0.072 0.000 1.144 119 T CB -0.434 68.460 68.868 0.043 0.000 0.866 119 T HN 0.345 nan 8.240 nan 0.000 0.434 120 A N 1.213 124.053 122.820 0.033 0.000 1.884 120 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 120 A C 2.555 180.187 177.584 0.080 0.000 1.197 120 A CA 2.006 54.058 52.037 0.024 0.000 0.637 120 A CB -1.226 17.770 19.000 -0.007 0.000 0.827 120 A HN 0.372 nan 8.150 nan 0.000 0.450 121 V N -0.670 119.286 119.914 0.071 0.000 2.667 121 V HA -0.149 3.970 4.120 -0.001 0.000 0.252 121 V C 2.592 178.719 176.094 0.054 0.000 1.065 121 V CA 2.168 64.509 62.300 0.068 0.000 1.083 121 V CB -0.775 31.088 31.823 0.066 0.000 0.692 121 V HN 0.602 nan 8.190 nan 0.000 0.468 122 R N -0.013 120.523 120.500 0.059 0.000 2.075 122 R HA -0.058 4.282 4.340 -0.001 0.000 0.226 122 R C 2.058 178.346 176.300 -0.020 0.000 1.114 122 R CA 1.471 57.576 56.100 0.007 0.000 0.972 122 R CB -0.782 29.528 30.300 0.016 0.000 0.869 122 R HN 0.431 nan 8.270 nan 0.000 0.437 123 F N 0.591 120.494 119.950 -0.079 0.000 2.065 123 F HA -0.273 4.253 4.527 -0.001 0.000 0.298 123 F C 2.040 177.805 175.800 -0.059 0.000 1.112 123 F CA 2.069 60.044 58.000 -0.042 0.000 1.212 123 F CB -0.461 38.520 39.000 -0.032 0.000 0.975 123 F HN 0.172 nan 8.300 nan 0.000 0.476 124 A N 0.092 123.086 122.820 0.289 0.000 1.933 124 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 124 A C 2.127 179.713 177.584 0.003 0.000 1.175 124 A CA 1.863 54.003 52.037 0.172 0.000 0.628 124 A CB -1.072 18.006 19.000 0.129 0.000 0.814 124 A HN 0.514 nan 8.150 nan 0.000 0.444 125 L N -1.046 120.133 121.223 -0.074 0.000 2.240 125 L HA -0.049 4.290 4.340 -0.001 0.000 0.211 125 L C 1.604 178.318 176.870 -0.259 0.000 1.106 125 L CA 0.901 55.653 54.840 -0.147 0.000 0.793 125 L CB -0.249 41.723 42.059 -0.145 0.000 0.927 125 L HN 0.198 nan 8.230 nan 0.000 0.446 126 D N -1.071 119.065 120.400 -0.440 0.000 2.271 126 D HA -0.027 4.612 4.640 -0.001 0.000 0.206 126 D C -0.265 175.455 176.300 -0.967 0.000 0.967 126 D CA 0.986 54.520 54.000 -0.775 0.000 0.867 126 D CB 0.371 40.529 40.800 -1.071 0.000 0.960 126 D HN 0.224 nan 8.370 nan 0.000 0.509 127 Y N -1.071 119.046 120.300 -0.306 0.000 2.592 127 Y HA 0.308 4.857 4.550 -0.001 0.000 0.354 127 Y C -1.927 173.882 175.900 -0.152 0.000 1.063 127 Y CA -2.247 55.676 58.100 -0.295 0.000 1.205 127 Y CB 1.456 39.580 38.460 -0.560 0.000 1.106 127 Y HN -0.158 nan 8.280 nan 0.000 0.649 128 P HA -0.225 nan 4.420 nan 0.000 0.216 128 P C 1.555 178.899 177.300 0.073 0.000 1.153 128 P CA 2.318 65.433 63.100 0.026 0.000 0.858 128 P CB 0.404 32.099 31.700 -0.009 0.000 0.789 129 A N -0.778 122.084 122.820 0.070 0.000 2.178 129 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 129 A C 1.904 179.562 177.584 0.123 0.000 1.157 129 A CA 1.274 53.357 52.037 0.078 0.000 0.689 129 A CB -0.603 18.431 19.000 0.056 0.000 0.787 129 A HN 0.023 nan 8.150 nan 0.000 0.465 130 R N -0.878 119.731 120.500 0.183 0.000 2.308 130 R HA 0.365 4.704 4.340 -0.001 0.000 0.202 130 R C 0.289 176.818 176.300 0.382 0.000 0.898 130 R CA 0.789 57.068 56.100 0.298 0.000 1.046 130 R CB -0.515 29.962 30.300 0.295 0.000 1.026 130 R HN 0.377 nan 8.270 nan 0.000 0.512 131 A N 0.274 123.271 122.820 0.295 0.000 2.331 131 A HA 0.731 5.050 4.320 -0.001 0.000 0.320 131 A C 0.426 178.091 177.584 0.134 0.000 1.138 131 A CA -0.286 51.888 52.037 0.228 0.000 0.790 131 A CB 1.360 20.520 19.000 0.268 0.000 1.206 131 A HN 0.193 nan 8.150 nan 0.000 0.470 132 G N 0.834 109.690 108.800 0.093 0.000 3.022 132 G HA2 0.408 4.367 3.960 -0.001 0.000 0.157 132 G HA3 0.408 4.367 3.960 -0.001 0.000 0.157 132 G C 0.041 174.976 174.900 0.059 0.000 1.468 132 G CA -0.866 44.269 45.100 0.058 0.000 1.058 132 G HN 0.824 nan 8.290 nan 0.000 0.581 133 R N -0.241 120.282 120.500 0.039 0.000 2.640 133 R HA 0.200 4.539 4.340 -0.001 0.000 0.270 133 R C -0.568 175.823 176.300 0.152 0.000 1.024 133 R CA 0.269 56.429 56.100 0.101 0.000 1.085 133 R CB 0.212 30.515 30.300 0.005 0.000 0.963 133 R HN 0.198 nan 8.270 nan 0.000 0.426 134 L N 2.855 124.207 121.223 0.214 0.000 2.329 134 L HA 0.468 4.807 4.340 -0.001 0.000 0.279 134 L C -0.477 176.456 176.870 0.106 0.000 1.014 134 L CA -1.083 53.834 54.840 0.129 0.000 0.814 134 L CB 1.933 44.047 42.059 0.091 0.000 1.257 134 L HN 0.287 nan 8.230 nan 0.000 0.424 135 V N 4.853 124.791 119.914 0.040 0.000 2.409 135 V HA 0.471 4.590 4.120 -0.001 0.000 0.291 135 V C -0.190 175.914 176.094 0.017 0.000 1.020 135 V CA -0.393 61.895 62.300 -0.021 0.000 0.848 135 V CB 1.737 33.558 31.823 -0.003 0.000 0.990 135 V HN 0.512 nan 8.190 nan 0.000 0.430 136 L N 5.883 127.106 121.223 0.000 0.000 2.372 136 L HA 0.643 4.982 4.340 -0.001 0.000 0.274 136 L C -0.710 176.109 176.870 -0.086 0.000 0.988 136 L CA -0.541 54.286 54.840 -0.021 0.000 0.833 136 L CB 1.907 43.965 42.059 -0.002 0.000 1.236 136 L HN 0.542 nan 8.230 nan 0.000 0.410 137 M N 2.400 121.913 119.600 -0.144 0.000 2.088 137 M HA 0.417 4.896 4.480 -0.001 0.000 0.346 137 M C 0.914 176.911 176.300 -0.506 0.000 1.111 137 M CA -0.150 54.986 55.300 -0.273 0.000 1.017 137 M CB 1.527 33.983 32.600 -0.241 0.000 1.568 137 M HN 0.688 nan 8.290 nan 0.000 0.445 138 G N 3.809 112.034 108.800 -0.958 0.000 2.396 138 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.288 138 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.288 138 G C -2.653 171.905 174.900 -0.570 0.000 0.926 138 G CA -0.712 43.630 45.100 -1.263 0.000 1.211 138 G HN 0.422 nan 8.290 nan 0.000 0.496 139 P HA 0.437 nan 4.420 nan 0.000 0.282 139 P C 0.794 178.127 177.300 0.056 0.000 1.249 139 P CA 0.311 63.335 63.100 -0.128 0.000 0.806 139 P CB 1.293 32.948 31.700 -0.075 0.000 0.984 140 G N -0.107 108.752 108.800 0.098 0.000 2.547 140 G HA2 0.479 4.438 3.960 -0.001 0.000 0.291 140 G HA3 0.479 4.438 3.960 -0.001 0.000 0.291 140 G C 0.708 175.705 174.900 0.161 0.000 1.211 140 G CA -0.101 45.087 45.100 0.146 0.000 0.950 140 G HN 0.747 nan 8.290 nan 0.000 0.504 141 G N -0.271 108.642 108.800 0.188 0.000 5.353 141 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.283 141 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.283 141 G C 1.365 176.431 174.900 0.277 0.000 1.457 141 G CA 1.270 46.490 45.100 0.199 0.000 0.951 141 G HN 1.736 nan 8.290 nan 0.000 0.731 142 L N 1.878 123.251 121.223 0.250 0.000 2.478 142 L HA 0.513 4.852 4.340 -0.001 0.000 0.223 142 L C 1.496 178.580 176.870 0.355 0.000 1.140 142 L CA 1.096 56.120 54.840 0.307 0.000 0.842 142 L CB -1.046 41.150 42.059 0.229 0.000 0.953 142 L HN 1.101 nan 8.230 nan 0.000 0.452 143 S N 0.580 116.476 115.700 0.326 0.000 2.537 143 S HA 0.584 5.053 4.470 -0.001 0.000 0.275 143 S C -0.238 174.444 174.600 0.136 0.000 1.272 143 S CA -0.596 57.778 58.200 0.290 0.000 1.050 143 S CB 1.068 64.518 63.200 0.417 0.000 0.961 143 S HN 0.336 nan 8.310 nan 0.000 0.496 144 I N 2.884 123.425 120.570 -0.048 0.000 2.529 144 I HA 0.275 4.444 4.170 -0.001 0.000 0.284 144 I C -1.381 174.610 176.117 -0.210 0.000 1.088 144 I CA -0.779 60.366 61.300 -0.259 0.000 1.062 144 I CB 1.247 38.758 38.000 -0.815 0.000 1.218 144 I HN 0.682 nan 8.210 nan 0.000 0.442 145 N N 8.626 127.252 118.700 -0.123 0.000 2.406 145 N HA 0.143 4.882 4.740 -0.001 0.000 0.265 145 N C 0.824 176.236 175.510 -0.163 0.000 1.203 145 N CA -0.075 52.919 53.050 -0.092 0.000 0.945 145 N CB 1.365 39.841 38.487 -0.019 0.000 1.165 145 N HN 0.675 nan 8.380 nan 0.000 0.485 146 L N 0.464 121.552 121.223 -0.225 0.000 2.395 146 L HA 0.065 4.404 4.340 -0.001 0.000 0.218 146 L C 0.766 177.275 176.870 -0.602 0.000 1.130 146 L CA 0.930 55.508 54.840 -0.437 0.000 0.826 146 L CB -0.172 41.555 42.059 -0.553 0.000 0.941 146 L HN 0.365 nan 8.230 nan 0.000 0.451 147 F N -0.510 119.389 119.950 -0.085 0.000 2.640 147 F HA 0.344 4.869 4.527 -0.002 0.000 0.285 147 F C 1.509 177.279 175.800 -0.050 0.000 1.031 147 F CA -0.484 57.477 58.000 -0.064 0.000 1.240 147 F CB -0.139 38.823 39.000 -0.064 0.000 1.011 147 F HN -0.228 nan 8.300 nan 0.000 0.656 148 A N 2.414 125.308 122.820 0.123 0.000 2.451 148 A HA 0.411 4.730 4.320 -0.001 0.000 0.266 148 A C -2.342 175.257 177.584 0.025 0.000 1.119 148 A CA -1.214 50.862 52.037 0.065 0.000 0.786 148 A CB -0.803 18.228 19.000 0.052 0.000 1.061 148 A HN -0.066 nan 8.150 nan 0.000 0.503 149 P HA 0.105 nan 4.420 nan 0.000 0.264 149 P C -0.679 176.626 177.300 0.008 0.000 1.193 149 P CA 0.277 63.383 63.100 0.009 0.000 0.763 149 P CB 0.563 32.272 31.700 0.014 0.000 0.810 150 D N 3.437 123.838 120.400 0.001 0.000 2.163 150 D HA 0.309 4.948 4.640 -0.001 0.000 0.248 150 D C -1.714 174.592 176.300 0.010 0.000 1.035 150 D CA -0.978 53.026 54.000 0.006 0.000 0.872 150 D CB 0.725 41.525 40.800 0.000 0.000 1.183 150 D HN 0.317 nan 8.370 nan 0.000 0.445 151 P HA 0.181 nan 4.420 nan 0.000 0.281 151 P C -0.060 177.255 177.300 0.025 0.000 1.249 151 P CA -0.474 62.639 63.100 0.022 0.000 0.810 151 P CB 0.745 32.463 31.700 0.031 0.000 1.008 152 T N -2.615 111.955 114.554 0.026 0.000 2.754 152 T HA 0.083 4.432 4.350 -0.001 0.000 0.286 152 T C 1.215 175.930 174.700 0.025 0.000 0.997 152 T CA -0.309 61.805 62.100 0.022 0.000 0.982 152 T CB 0.842 69.721 68.868 0.017 0.000 1.027 152 T HN 0.510 nan 8.240 nan 0.000 0.529 153 E N 0.845 121.054 120.200 0.015 0.000 2.070 153 E HA -0.145 4.204 4.350 -0.001 0.000 0.197 153 E C 2.238 178.854 176.600 0.026 0.000 1.004 153 E CA 1.530 57.938 56.400 0.014 0.000 0.805 153 E CB -0.869 28.827 29.700 -0.007 0.000 0.744 153 E HN 0.907 nan 8.360 nan 0.000 0.451 154 G N -0.260 108.541 108.800 0.001 0.000 2.421 154 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.217 154 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.217 154 G C 1.596 176.578 174.900 0.137 0.000 1.143 154 G CA 0.610 45.719 45.100 0.014 0.000 0.784 154 G HN 0.189 nan 8.290 nan 0.000 0.541 155 V N 0.495 120.463 119.914 0.091 0.000 2.453 155 V HA -0.077 4.042 4.120 -0.001 0.000 0.247 155 V C 2.737 178.901 176.094 0.118 0.000 1.048 155 V CA 1.682 64.048 62.300 0.109 0.000 1.049 155 V CB -0.218 31.644 31.823 0.065 0.000 0.672 155 V HN 0.300 nan 8.190 nan 0.000 0.457 156 K N -0.006 120.453 120.400 0.098 0.000 2.057 156 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 156 K C 2.331 179.005 176.600 0.124 0.000 1.050 156 K CA 1.082 57.425 56.287 0.093 0.000 0.935 156 K CB -0.198 32.342 32.500 0.067 0.000 0.715 156 K HN 0.388 nan 8.250 nan 0.000 0.439 157 R N 0.619 121.217 120.500 0.165 0.000 2.148 157 R HA -0.085 4.254 4.340 -0.001 0.000 0.227 157 R C 2.276 178.728 176.300 0.253 0.000 1.103 157 R CA 0.646 56.879 56.100 0.222 0.000 0.983 157 R CB -0.326 30.125 30.300 0.253 0.000 0.874 157 R HN 0.133 nan 8.270 nan 0.000 0.451 158 L N 0.586 121.944 121.223 0.226 0.000 2.131 158 L HA 0.016 4.355 4.340 -0.001 0.000 0.206 158 L C 2.064 178.984 176.870 0.083 0.000 1.087 158 L CA 1.613 56.450 54.840 -0.005 0.000 0.767 158 L CB -0.329 41.723 42.059 -0.011 0.000 0.917 158 L HN -0.086 nan 8.230 nan 0.000 0.441 159 S N -0.286 115.483 115.700 0.115 0.000 2.356 159 S HA -0.233 4.237 4.470 -0.001 0.000 0.223 159 S C 1.977 176.634 174.600 0.095 0.000 1.032 159 S CA 1.582 59.847 58.200 0.107 0.000 1.005 159 S CB -0.297 62.964 63.200 0.102 0.000 0.867 159 S HN 0.420 nan 8.310 nan 0.000 0.449 160 K N 0.001 120.465 120.400 0.106 0.000 2.113 160 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 160 K C 1.862 178.525 176.600 0.106 0.000 1.047 160 K CA 1.541 57.885 56.287 0.096 0.000 0.928 160 K CB -0.247 32.319 32.500 0.109 0.000 0.716 160 K HN 0.401 nan 8.250 nan 0.000 0.446 161 F N 0.621 120.576 119.950 0.010 0.000 2.293 161 F HA -0.064 4.462 4.527 -0.002 0.000 0.297 161 F C 2.054 177.847 175.800 -0.011 0.000 1.089 161 F CA 1.033 59.034 58.000 0.002 0.000 1.377 161 F CB -0.039 38.939 39.000 -0.036 0.000 1.051 161 F HN -0.065 nan 8.300 nan 0.000 0.511 162 S N -0.276 115.469 115.700 0.074 0.000 2.399 162 S HA -0.151 4.318 4.470 -0.001 0.000 0.231 162 S C 2.093 176.635 174.600 -0.097 0.000 1.022 162 S CA 1.299 59.492 58.200 -0.013 0.000 0.983 162 S CB -0.384 62.846 63.200 0.050 0.000 0.803 162 S HN 0.272 nan 8.310 nan 0.000 0.480 163 V N 0.343 120.218 119.914 -0.066 0.000 2.446 163 V HA 0.243 4.362 4.120 -0.001 0.000 0.244 163 V C 0.848 176.879 176.094 -0.103 0.000 1.039 163 V CA 1.284 63.546 62.300 -0.064 0.000 1.045 163 V CB 0.011 31.821 31.823 -0.020 0.000 0.681 163 V HN 0.440 nan 8.190 nan 0.000 0.459 164 A N 1.279 124.020 122.820 -0.133 0.000 2.763 164 A HA 0.570 4.889 4.320 -0.001 0.000 0.325 164 A C -2.659 174.767 177.584 -0.262 0.000 1.209 164 A CA -1.154 50.798 52.037 -0.140 0.000 0.764 164 A CB 0.596 19.562 19.000 -0.056 0.000 1.120 164 A HN 0.219 nan 8.150 nan 0.000 0.463 165 P HA 0.080 nan 4.420 nan 0.000 0.235 165 P C 0.404 177.624 177.300 -0.133 0.000 1.765 165 P CA 0.566 63.121 63.100 -0.909 0.000 1.034 165 P CB -0.602 30.612 31.700 -0.811 0.000 1.984 166 T N -1.955 112.644 114.554 0.075 0.000 2.862 166 T HA 0.315 4.664 4.350 -0.001 0.000 0.276 166 T C 1.309 176.156 174.700 0.244 0.000 0.974 166 T CA -0.831 61.392 62.100 0.206 0.000 0.966 166 T CB 1.855 70.768 68.868 0.076 0.000 1.072 166 T HN 0.056 nan 8.240 nan 0.000 0.538 167 R N -0.176 120.189 120.500 -0.225 0.000 2.119 167 R HA -0.037 4.302 4.340 -0.001 0.000 0.222 167 R C 1.807 178.033 176.300 -0.123 0.000 1.088 167 R CA 1.035 56.831 56.100 -0.506 0.000 0.984 167 R CB -0.167 29.682 30.300 -0.751 0.000 0.884 167 R HN 0.708 nan 8.270 nan 0.000 0.447 168 E N 0.314 120.486 120.200 -0.047 0.000 2.106 168 E HA -0.104 4.245 4.350 -0.001 0.000 0.192 168 E C 1.571 178.217 176.600 0.076 0.000 0.984 168 E CA 0.993 57.396 56.400 0.005 0.000 0.806 168 E CB -0.113 29.590 29.700 0.005 0.000 0.750 168 E HN 0.261 nan 8.360 nan 0.000 0.458 169 N N 0.027 118.819 118.700 0.153 0.000 2.216 169 N HA -0.097 4.642 4.740 -0.001 0.000 0.183 169 N C 1.637 177.322 175.510 0.291 0.000 1.017 169 N CA 0.484 53.678 53.050 0.240 0.000 0.861 169 N CB -0.194 38.473 38.487 0.300 0.000 0.986 169 N HN 0.124 nan 8.380 nan 0.000 0.428 170 L N 1.677 123.082 121.223 0.302 0.000 2.056 170 L HA -0.071 4.268 4.340 -0.001 0.000 0.207 170 L C 2.163 179.109 176.870 0.126 0.000 1.078 170 L CA 1.698 56.591 54.840 0.087 0.000 0.749 170 L CB -0.580 41.517 42.059 0.064 0.000 0.901 170 L HN 0.176 nan 8.230 nan 0.000 0.433 171 E N -0.517 119.734 120.200 0.084 0.000 2.077 171 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 171 E C 2.124 178.748 176.600 0.039 0.000 0.989 171 E CA 1.181 57.608 56.400 0.045 0.000 0.800 171 E CB -0.226 29.478 29.700 0.006 0.000 0.746 171 E HN 0.582 nan 8.360 nan 0.000 0.452 172 A N 0.478 123.338 122.820 0.066 0.000 1.940 172 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 172 A C 2.021 179.642 177.584 0.062 0.000 1.176 172 A CA 1.460 53.528 52.037 0.053 0.000 0.631 172 A CB -0.907 18.138 19.000 0.075 0.000 0.814 172 A HN 0.565 nan 8.150 nan 0.000 0.446 173 F N 0.341 120.279 119.950 -0.020 0.000 2.146 173 F HA -0.051 4.475 4.527 -0.002 0.000 0.298 173 F C 1.761 177.512 175.800 -0.081 0.000 1.096 173 F CA 1.580 59.558 58.000 -0.036 0.000 1.275 173 F CB -0.222 38.759 39.000 -0.031 0.000 1.008 173 F HN 0.120 nan 8.300 nan 0.000 0.480 174 L N -0.047 121.078 121.223 -0.163 0.000 2.217 174 L HA -0.090 4.250 4.340 -0.001 0.000 0.211 174 L C 2.496 179.122 176.870 -0.407 0.000 1.107 174 L CA 0.881 55.529 54.840 -0.321 0.000 0.783 174 L CB -0.535 41.493 42.059 -0.052 0.000 0.919 174 L HN 0.049 nan 8.230 nan 0.000 0.442 175 R N -0.261 120.081 120.500 -0.264 0.000 2.148 175 R HA -0.083 4.256 4.340 -0.001 0.000 0.223 175 R C 1.844 177.983 176.300 -0.270 0.000 1.088 175 R CA 1.276 57.238 56.100 -0.231 0.000 0.985 175 R CB -0.065 30.153 30.300 -0.137 0.000 0.880 175 R HN 0.361 nan 8.270 nan 0.000 0.451 176 V N -2.256 117.470 119.914 -0.312 0.000 3.577 176 V HA 0.110 4.229 4.120 -0.001 0.000 0.294 176 V C 1.383 177.238 176.094 -0.399 0.000 1.317 176 V CA 0.400 62.526 62.300 -0.289 0.000 1.169 176 V CB 0.337 32.039 31.823 -0.202 0.000 1.011 176 V HN 0.093 nan 8.190 nan 0.000 0.426 177 M N 1.584 120.826 119.600 -0.595 0.000 2.506 177 M HA 0.290 4.770 4.480 -0.001 0.000 0.260 177 M C 0.646 176.538 176.300 -0.680 0.000 1.104 177 M CA 0.887 55.709 55.300 -0.798 0.000 1.112 177 M CB 0.236 31.987 32.600 -1.415 0.000 1.401 177 M HN 0.589 nan 8.290 nan 0.000 0.473 178 V N -4.240 115.392 119.914 -0.470 0.000 3.007 178 V HA 0.324 4.444 4.120 -0.001 0.000 0.311 178 V C 0.533 176.567 176.094 -0.100 0.000 1.120 178 V CA -1.154 60.982 62.300 -0.275 0.000 0.980 178 V CB 1.508 33.152 31.823 -0.298 0.000 1.033 178 V HN 0.202 nan 8.190 nan 0.000 0.429 179 Y N 1.491 121.729 120.300 -0.103 0.000 2.109 179 Y HA 0.070 4.619 4.550 -0.002 0.000 0.285 179 Y C 1.388 177.252 175.900 -0.060 0.000 1.131 179 Y CA 2.122 60.186 58.100 -0.060 0.000 1.121 179 Y CB 0.130 38.578 38.460 -0.021 0.000 0.987 179 Y HN 0.880 nan 8.280 nan 0.000 0.495 180 D N 0.934 121.334 120.400 -0.000 0.000 2.374 180 D HA 0.065 4.704 4.640 -0.001 0.000 0.240 180 D C 0.269 176.511 176.300 -0.097 0.000 1.229 180 D CA 0.188 54.141 54.000 -0.078 0.000 0.895 180 D CB 0.545 41.372 40.800 0.045 0.000 1.046 180 D HN 0.300 nan 8.370 nan 0.000 0.498 181 K N 2.316 122.629 120.400 -0.145 0.000 2.555 181 K HA -0.022 4.297 4.320 -0.001 0.000 0.193 181 K C 0.976 177.527 176.600 -0.081 0.000 1.032 181 K CA 0.115 56.325 56.287 -0.128 0.000 1.004 181 K CB 0.241 32.658 32.500 -0.138 0.000 0.804 181 K HN 0.321 nan 8.250 nan 0.000 0.496 182 N N 1.016 119.682 118.700 -0.057 0.000 2.459 182 N HA -0.063 4.677 4.740 -0.001 0.000 0.181 182 N C 1.480 176.985 175.510 -0.008 0.000 1.046 182 N CA 0.692 53.725 53.050 -0.028 0.000 0.904 182 N CB 0.042 38.520 38.487 -0.015 0.000 0.964 182 N HN 0.219 nan 8.380 nan 0.000 0.444 183 L N 0.430 121.649 121.223 -0.006 0.000 2.201 183 L HA -0.021 4.319 4.340 -0.001 0.000 0.212 183 L C 0.293 177.184 176.870 0.034 0.000 1.105 183 L CA 0.506 55.364 54.840 0.030 0.000 0.775 183 L CB -0.119 41.972 42.059 0.054 0.000 0.913 183 L HN 0.029 nan 8.230 nan 0.000 0.440 184 I N 1.606 122.168 120.570 -0.013 0.000 2.357 184 I HA 0.019 4.188 4.170 -0.001 0.000 0.300 184 I C 0.883 177.003 176.117 0.006 0.000 1.159 184 I CA 0.366 61.661 61.300 -0.007 0.000 1.339 184 I CB -1.031 36.933 38.000 -0.060 0.000 1.458 184 I HN 0.132 nan 8.210 nan 0.000 0.577 185 T N 3.854 118.426 114.554 0.029 0.000 2.897 185 T HA 0.445 4.794 4.350 -0.001 0.000 0.278 185 T C -1.690 173.024 174.700 0.024 0.000 0.981 185 T CA -1.705 60.408 62.100 0.022 0.000 0.973 185 T CB 1.572 70.457 68.868 0.028 0.000 1.092 185 T HN 0.146 nan 8.240 nan 0.000 0.543 186 P HA -0.028 nan 4.420 nan 0.000 0.215 186 P C 1.218 178.536 177.300 0.030 0.000 1.153 186 P CA 1.021 64.130 63.100 0.016 0.000 0.853 186 P CB 0.038 31.745 31.700 0.010 0.000 0.788 187 E N -0.888 119.332 120.200 0.034 0.000 2.106 187 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 187 E C 1.820 178.454 176.600 0.057 0.000 0.984 187 E CA 0.667 57.092 56.400 0.042 0.000 0.806 187 E CB -1.030 28.692 29.700 0.036 0.000 0.750 187 E HN 0.086 nan 8.360 nan 0.000 0.458 188 L N 0.251 121.511 121.223 0.063 0.000 2.027 188 L HA -0.113 4.226 4.340 -0.001 0.000 0.206 188 L C 2.049 178.980 176.870 0.102 0.000 1.074 188 L CA 1.495 56.387 54.840 0.086 0.000 0.745 188 L CB -0.674 41.449 42.059 0.106 0.000 0.898 188 L HN 0.023 nan 8.230 nan 0.000 0.433 189 V N 0.181 120.148 119.914 0.088 0.000 2.332 189 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 189 V C 2.336 178.504 176.094 0.123 0.000 1.055 189 V CA 1.963 64.319 62.300 0.092 0.000 1.038 189 V CB -0.829 31.018 31.823 0.041 0.000 0.651 189 V HN 0.429 nan 8.190 nan 0.000 0.450 190 D N -0.755 119.704 120.400 0.099 0.000 2.117 190 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 190 D C 2.224 178.621 176.300 0.161 0.000 0.987 190 D CA 1.092 55.170 54.000 0.131 0.000 0.829 190 D CB -0.235 40.615 40.800 0.083 0.000 0.961 190 D HN 0.403 nan 8.370 nan 0.000 0.460 191 Q N 0.174 120.043 119.800 0.115 0.000 2.119 191 Q HA -0.094 4.245 4.340 -0.001 0.000 0.201 191 Q C 1.949 178.010 176.000 0.102 0.000 0.972 191 Q CA 0.846 56.705 55.803 0.092 0.000 0.847 191 Q CB 0.260 29.038 28.738 0.067 0.000 0.903 191 Q HN 0.130 nan 8.270 nan 0.000 0.433 192 R N -0.449 120.127 120.500 0.128 0.000 2.090 192 R HA -0.071 4.268 4.340 -0.001 0.000 0.228 192 R C 2.051 178.436 176.300 0.143 0.000 1.110 192 R CA 0.608 56.779 56.100 0.119 0.000 0.973 192 R CB -0.856 29.524 30.300 0.133 0.000 0.869 192 R HN 0.256 nan 8.270 nan 0.000 0.440 193 F N 1.694 121.674 119.950 0.051 0.000 2.171 193 F HA -0.109 4.417 4.527 -0.001 0.000 0.300 193 F C 2.206 178.058 175.800 0.087 0.000 1.090 193 F CA 1.160 59.212 58.000 0.086 0.000 1.293 193 F CB -0.222 38.835 39.000 0.096 0.000 1.013 193 F HN 0.019 nan 8.300 nan 0.000 0.486 194 A N 0.436 123.301 122.820 0.075 0.000 1.873 194 A HA -0.089 4.231 4.320 -0.001 0.000 0.215 194 A C 2.296 179.844 177.584 -0.061 0.000 1.186 194 A CA 1.548 53.572 52.037 -0.021 0.000 0.616 194 A CB -1.113 17.921 19.000 0.057 0.000 0.823 194 A HN 0.428 nan 8.150 nan 0.000 0.442 195 L N -0.845 120.367 121.223 -0.018 0.000 2.083 195 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 195 L C 2.919 179.763 176.870 -0.043 0.000 1.083 195 L CA 1.222 56.048 54.840 -0.024 0.000 0.752 195 L CB -0.494 41.563 42.059 -0.003 0.000 0.899 195 L HN 0.466 nan 8.230 nan 0.000 0.433 196 A N -0.566 122.224 122.820 -0.050 0.000 2.123 196 A HA -0.059 4.260 4.320 -0.001 0.000 0.214 196 A C 2.176 179.717 177.584 -0.072 0.000 1.152 196 A CA 1.077 53.100 52.037 -0.024 0.000 0.728 196 A CB -0.225 18.798 19.000 0.038 0.000 0.814 196 A HN 0.469 nan 8.150 nan 0.000 0.464 197 S N -0.103 115.463 115.700 -0.223 0.000 2.577 197 S HA 0.106 4.576 4.470 -0.001 0.000 0.219 197 S C 0.838 175.339 174.600 -0.165 0.000 0.962 197 S CA 0.330 58.360 58.200 -0.283 0.000 0.921 197 S CB -1.139 61.690 63.200 -0.618 0.000 0.789 197 S HN 0.600 nan 8.310 nan 0.000 0.497 198 T N 0.168 114.658 114.554 -0.108 0.000 2.860 198 T HA 0.290 4.639 4.350 -0.001 0.000 0.299 198 T C -1.539 173.127 174.700 -0.056 0.000 1.045 198 T CA -1.284 60.776 62.100 -0.067 0.000 1.071 198 T CB 0.569 69.412 68.868 -0.041 0.000 0.985 198 T HN -0.035 nan 8.240 nan 0.000 0.537 199 P HA -0.115 nan 4.420 nan 0.000 0.219 199 P C 1.515 178.799 177.300 -0.027 0.000 1.150 199 P CA 1.027 64.106 63.100 -0.035 0.000 0.814 199 P CB 0.079 31.764 31.700 -0.025 0.000 0.787 200 E N 0.132 120.322 120.200 -0.017 0.000 2.072 200 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 200 E C 1.878 178.469 176.600 -0.014 0.000 0.985 200 E CA 1.162 57.559 56.400 -0.005 0.000 0.801 200 E CB -1.240 28.468 29.700 0.013 0.000 0.750 200 E HN 0.102 nan 8.360 nan 0.000 0.452 201 S N 0.782 116.465 115.700 -0.029 0.000 2.423 201 S HA 0.059 4.528 4.470 -0.001 0.000 0.231 201 S C 2.048 176.621 174.600 -0.045 0.000 1.014 201 S CA 0.606 58.779 58.200 -0.044 0.000 0.965 201 S CB -0.154 63.019 63.200 -0.044 0.000 0.785 201 S HN 0.222 nan 8.310 nan 0.000 0.495 202 L N 0.481 121.678 121.223 -0.044 0.000 2.240 202 L HA -0.006 4.333 4.340 -0.001 0.000 0.211 202 L C 2.472 179.312 176.870 -0.049 0.000 1.106 202 L CA 0.827 55.637 54.840 -0.051 0.000 0.793 202 L CB -0.815 41.206 42.059 -0.063 0.000 0.927 202 L HN 0.220 nan 8.230 nan 0.000 0.446 203 T N 0.184 114.714 114.554 -0.039 0.000 2.737 203 T HA -0.133 4.216 4.350 -0.001 0.000 0.265 203 T C 2.110 176.789 174.700 -0.035 0.000 1.038 203 T CA 1.363 63.441 62.100 -0.036 0.000 1.144 203 T CB -0.162 68.694 68.868 -0.018 0.000 0.866 203 T HN 0.420 nan 8.240 nan 0.000 0.434 204 A N 1.360 124.168 122.820 -0.020 0.000 1.908 204 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 204 A C 2.534 180.102 177.584 -0.027 0.000 1.181 204 A CA 2.142 54.180 52.037 0.001 0.000 0.627 204 A CB -1.275 17.702 19.000 -0.038 0.000 0.818 204 A HN 0.482 nan 8.150 nan 0.000 0.445 205 T N -0.635 113.887 114.554 -0.053 0.000 2.788 205 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 205 T C 2.049 176.700 174.700 -0.081 0.000 1.044 205 T CA 1.429 63.497 62.100 -0.053 0.000 1.139 205 T CB -0.205 68.646 68.868 -0.029 0.000 0.867 205 T HN 0.479 nan 8.240 nan 0.000 0.454 206 R N 0.612 121.060 120.500 -0.087 0.000 2.075 206 R HA 0.064 4.403 4.340 -0.001 0.000 0.232 206 R C 2.825 179.026 176.300 -0.166 0.000 1.126 206 R CA 1.202 57.234 56.100 -0.113 0.000 0.963 206 R CB -0.404 29.841 30.300 -0.092 0.000 0.858 206 R HN 0.370 nan 8.270 nan 0.000 0.435 207 A N 0.885 123.598 122.820 -0.178 0.000 1.877 207 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 207 A C 2.104 179.457 177.584 -0.384 0.000 1.186 207 A CA 1.446 53.284 52.037 -0.332 0.000 0.620 207 A CB -0.407 18.353 19.000 -0.400 0.000 0.822 207 A HN 0.246 nan 8.150 nan 0.000 0.443 208 M N 0.449 119.953 119.600 -0.160 0.000 2.108 208 M HA -0.064 4.415 4.480 -0.001 0.000 0.261 208 M C 1.961 177.862 176.300 -0.664 0.000 1.066 208 M CA 2.011 57.243 55.300 -0.114 0.000 1.107 208 M CB -0.881 31.697 32.600 -0.035 0.000 1.356 208 M HN 0.323 nan 8.290 nan 0.000 0.406 209 G N -0.497 107.978 108.800 -0.542 0.000 2.440 209 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.218 209 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.218 209 G C 1.632 176.234 174.900 -0.496 0.000 1.154 209 G CA 1.278 46.013 45.100 -0.608 0.000 0.767 209 G HN 0.547 nan 8.290 nan 0.000 0.552 210 K N 0.954 121.160 120.400 -0.323 0.000 2.228 210 K HA -0.045 4.274 4.320 -0.001 0.000 0.202 210 K C 2.719 179.230 176.600 -0.148 0.000 1.051 210 K CA 1.365 57.536 56.287 -0.194 0.000 0.960 210 K CB -0.170 32.235 32.500 -0.158 0.000 0.743 210 K HN 0.370 nan 8.250 nan 0.000 0.458 211 S N 0.008 115.589 115.700 -0.199 0.000 2.440 211 S HA -0.135 4.335 4.470 -0.001 0.000 0.238 211 S C 1.578 176.313 174.600 0.226 0.000 1.010 211 S CA 0.705 58.917 58.200 0.021 0.000 0.972 211 S CB -0.569 62.746 63.200 0.192 0.000 0.774 211 S HN 0.237 nan 8.310 nan 0.000 0.501 212 F N 2.217 122.234 119.950 0.111 0.000 2.293 212 F HA 0.345 4.871 4.527 -0.001 0.000 0.300 212 F C 2.661 178.511 175.800 0.085 0.000 1.086 212 F CA -0.377 57.690 58.000 0.112 0.000 1.375 212 F CB -1.340 37.712 39.000 0.087 0.000 1.045 212 F HN 0.375 nan 8.300 nan 0.000 0.516 213 A N 0.229 123.177 122.820 0.214 0.000 2.123 213 A HA 0.309 4.628 4.320 -0.001 0.000 0.214 213 A C 1.882 179.542 177.584 0.126 0.000 1.152 213 A CA 0.562 52.673 52.037 0.122 0.000 0.728 213 A CB -1.263 17.776 19.000 0.066 0.000 0.814 213 A HN 0.268 nan 8.150 nan 0.000 0.464 214 G N -1.578 107.315 108.800 0.156 0.000 2.670 214 G HA2 0.313 4.272 3.960 -0.001 0.000 0.233 214 G HA3 0.313 4.272 3.960 -0.001 0.000 0.233 214 G C 0.982 176.017 174.900 0.224 0.000 1.251 214 G CA 0.077 45.271 45.100 0.156 0.000 0.849 214 G HN 0.740 nan 8.290 nan 0.000 0.588 215 A N 0.545 123.477 122.820 0.187 0.000 2.206 215 A HA 0.073 4.393 4.320 -0.001 0.000 0.211 215 A C 1.614 179.334 177.584 0.227 0.000 1.158 215 A CA 1.430 53.606 52.037 0.232 0.000 0.761 215 A CB -0.045 19.036 19.000 0.135 0.000 0.801 215 A HN 0.641 nan 8.150 nan 0.000 0.473 216 D N -0.484 120.016 120.400 0.167 0.000 2.370 216 D HA 0.005 4.644 4.640 -0.001 0.000 0.230 216 D C 0.988 177.293 176.300 0.008 0.000 1.143 216 D CA -0.282 53.745 54.000 0.045 0.000 0.834 216 D CB -1.175 39.656 40.800 0.050 0.000 0.944 216 D HN 0.579 nan 8.370 nan 0.000 0.504 217 F N 0.495 120.484 119.950 0.066 0.000 2.333 217 F HA 0.003 4.529 4.527 -0.001 0.000 0.300 217 F C 1.849 177.675 175.800 0.043 0.000 1.083 217 F CA 0.547 58.592 58.000 0.075 0.000 1.395 217 F CB -0.466 38.579 39.000 0.075 0.000 1.056 217 F HN 0.021 nan 8.300 nan 0.000 0.529 218 E N 1.173 120.846 120.200 -0.879 0.000 2.274 218 E HA -0.037 4.312 4.350 -0.001 0.000 0.194 218 E C 2.087 178.504 176.600 -0.305 0.000 0.996 218 E CA 0.662 56.656 56.400 -0.676 0.000 0.840 218 E CB -0.186 29.056 29.700 -0.764 0.000 0.772 218 E HN 0.479 nan 8.360 nan 0.000 0.491 219 A N 0.054 122.754 122.820 -0.199 0.000 2.235 219 A HA 0.097 4.416 4.320 -0.001 0.000 0.208 219 A C 1.931 179.490 177.584 -0.041 0.000 1.172 219 A CA 0.851 52.822 52.037 -0.111 0.000 0.786 219 A CB -0.253 18.704 19.000 -0.071 0.000 0.804 219 A HN 0.358 nan 8.150 nan 0.000 0.479 220 G N -1.225 107.573 108.800 -0.003 0.000 2.887 220 G HA2 0.244 4.203 3.960 -0.001 0.000 0.211 220 G HA3 0.244 4.203 3.960 -0.001 0.000 0.211 220 G C 0.805 175.739 174.900 0.055 0.000 1.152 220 G CA -0.181 44.960 45.100 0.068 0.000 0.769 220 G HN 0.459 nan 8.290 nan 0.000 0.541 221 M N 1.443 121.012 119.600 -0.051 0.000 3.652 221 M HA 0.343 4.822 4.480 -0.001 0.000 0.208 221 M C 1.359 177.376 176.300 -0.471 0.000 1.307 221 M CA -0.140 55.033 55.300 -0.211 0.000 1.524 221 M CB 0.296 32.720 32.600 -0.293 0.000 1.067 221 M HN 0.070 nan 8.290 nan 0.000 0.590 222 M N 0.385 119.891 119.600 -0.156 0.000 2.460 222 M HA -0.113 4.366 4.480 -0.001 0.000 0.263 222 M C 1.814 178.096 176.300 -0.030 0.000 1.071 222 M CA 1.303 56.547 55.300 -0.094 0.000 1.096 222 M CB -0.328 32.282 32.600 0.017 0.000 1.408 222 M HN 0.747 nan 8.290 nan 0.000 0.463 223 W N 1.045 122.388 121.300 0.072 0.000 2.480 223 W HA -0.139 4.521 4.660 -0.000 0.000 0.257 223 W C 1.014 177.590 176.519 0.094 0.000 1.235 223 W CA 0.529 57.923 57.345 0.082 0.000 1.218 223 W CB -1.120 28.383 29.460 0.072 0.000 1.131 223 W HN 0.258 nan 8.180 nan 0.000 0.606 224 R N 0.693 120.957 120.500 -0.394 0.000 2.276 224 R HA 0.057 4.397 4.340 -0.001 0.000 0.196 224 R C 1.380 177.708 176.300 0.047 0.000 0.961 224 R CA 0.817 56.739 56.100 -0.296 0.000 1.024 224 R CB 0.086 30.003 30.300 -0.639 0.000 0.940 224 R HN 0.330 nan 8.270 nan 0.000 0.480 225 E N -0.143 120.062 120.200 0.009 0.000 2.474 225 E HA -0.033 4.316 4.350 -0.001 0.000 0.215 225 E C 1.557 178.062 176.600 -0.159 0.000 0.867 225 E CA 0.209 56.565 56.400 -0.074 0.000 1.135 225 E CB 0.803 30.415 29.700 -0.147 0.000 1.147 225 E HN 0.094 nan 8.360 nan 0.000 0.534 226 V N 0.746 120.666 119.914 0.009 0.000 3.186 226 V HA -0.235 3.884 4.120 -0.001 0.000 0.270 226 V C 2.118 178.231 176.094 0.031 0.000 1.149 226 V CA 1.376 63.687 62.300 0.018 0.000 1.160 226 V CB -1.633 30.248 31.823 0.097 0.000 0.758 226 V HN 0.400 nan 8.190 nan 0.000 0.516 227 Y N 0.990 121.311 120.300 0.036 0.000 2.574 227 Y HA 0.124 4.674 4.550 -0.001 0.000 0.294 227 Y C 2.293 178.206 175.900 0.021 0.000 1.142 227 Y CA 0.869 58.989 58.100 0.033 0.000 1.314 227 Y CB -0.645 37.833 38.460 0.030 0.000 0.991 227 Y HN 0.128 nan 8.280 nan 0.000 0.555 228 R N 0.752 120.945 120.500 -0.511 0.000 2.276 228 R HA 0.236 4.575 4.340 -0.001 0.000 0.196 228 R C 0.114 176.322 176.300 -0.154 0.000 0.961 228 R CA -0.087 55.782 56.100 -0.385 0.000 1.024 228 R CB 0.036 30.044 30.300 -0.488 0.000 0.940 228 R HN 0.310 nan 8.270 nan 0.000 0.480 229 L N 1.577 122.746 121.223 -0.090 0.000 2.455 229 L HA 0.090 4.430 4.340 -0.001 0.000 0.272 229 L C 1.470 178.347 176.870 0.012 0.000 1.174 229 L CA 0.173 55.001 54.840 -0.021 0.000 0.869 229 L CB 0.579 42.646 42.059 0.013 0.000 1.130 229 L HN 0.035 nan 8.230 nan 0.000 0.474 230 R N 1.348 121.860 120.500 0.019 0.000 2.316 230 R HA 0.072 4.411 4.340 -0.001 0.000 0.201 230 R C 0.430 176.755 176.300 0.042 0.000 0.888 230 R CA -0.060 56.057 56.100 0.029 0.000 1.041 230 R CB 0.381 30.692 30.300 0.019 0.000 1.115 230 R HN 0.686 nan 8.270 nan 0.000 0.559 231 Q N 2.211 122.042 119.800 0.051 0.000 2.318 231 Q HA 0.344 4.683 4.340 -0.001 0.000 0.222 231 Q C -2.548 173.508 176.000 0.094 0.000 1.003 231 Q CA -2.130 53.710 55.803 0.062 0.000 0.936 231 Q CB -0.035 28.743 28.738 0.067 0.000 1.204 231 Q HN -0.212 nan 8.270 nan 0.000 0.524 232 P HA 0.166 nan 4.420 nan 0.000 0.276 232 P C -1.048 176.455 177.300 0.339 0.000 1.230 232 P CA -0.134 63.095 63.100 0.215 0.000 0.776 232 P CB 0.887 32.678 31.700 0.152 0.000 0.888 233 V N 4.593 124.681 119.914 0.289 0.000 2.577 233 V HA 0.290 4.409 4.120 -0.001 0.000 0.303 233 V C -0.471 175.607 176.094 -0.026 0.000 1.042 233 V CA -0.690 61.710 62.300 0.167 0.000 0.872 233 V CB 1.953 33.843 31.823 0.111 0.000 0.998 233 V HN 0.315 nan 8.190 nan 0.000 0.423 234 L N 6.659 127.688 121.223 -0.323 0.000 2.262 234 L HA 0.593 4.933 4.340 -0.001 0.000 0.288 234 L C -0.613 176.153 176.870 -0.173 0.000 1.035 234 L CA 0.055 54.590 54.840 -0.507 0.000 0.820 234 L CB 0.875 42.221 42.059 -1.189 0.000 1.204 234 L HN 0.537 nan 8.230 nan 0.000 0.424 235 L N 6.461 127.669 121.223 -0.025 0.000 2.276 235 L HA 0.513 4.852 4.340 -0.001 0.000 0.286 235 L C -0.369 176.600 176.870 0.164 0.000 1.061 235 L CA -0.196 54.717 54.840 0.122 0.000 0.807 235 L CB 1.063 43.281 42.059 0.264 0.000 1.177 235 L HN 0.488 nan 8.230 nan 0.000 0.429 236 I N 2.424 123.086 120.570 0.153 0.000 2.466 236 I HA 0.382 4.551 4.170 -0.001 0.000 0.289 236 I C -0.986 175.233 176.117 0.170 0.000 1.026 236 I CA -0.476 60.939 61.300 0.192 0.000 1.078 236 I CB 2.112 40.240 38.000 0.213 0.000 1.249 236 I HN 0.563 nan 8.210 nan 0.000 0.429 237 W N 3.843 125.208 121.300 0.107 0.000 2.915 237 W HA 0.533 5.192 4.660 -0.001 0.000 0.337 237 W C -0.169 176.438 176.519 0.146 0.000 1.102 237 W CA -0.744 56.665 57.345 0.106 0.000 1.224 237 W CB 2.691 32.187 29.460 0.061 0.000 1.416 237 W HN 0.539 nan 8.180 nan 0.000 0.503 238 G N 2.388 111.406 108.800 0.364 0.000 2.353 238 G HA2 0.182 4.141 3.960 -0.001 0.000 0.284 238 G HA3 0.182 4.141 3.960 -0.001 0.000 0.284 238 G C 0.692 175.762 174.900 0.284 0.000 1.172 238 G CA -0.431 44.844 45.100 0.291 0.000 0.854 238 G HN 0.686 nan 8.290 nan 0.000 0.485 239 R N 1.064 121.667 120.500 0.172 0.000 2.159 239 R HA -0.099 4.240 4.340 -0.001 0.000 0.237 239 R C 0.895 177.253 176.300 0.096 0.000 1.131 239 R CA 1.457 57.615 56.100 0.097 0.000 0.982 239 R CB 0.164 30.478 30.300 0.023 0.000 0.868 239 R HN 0.522 nan 8.270 nan 0.000 0.453 240 E N 0.519 120.785 120.200 0.110 0.000 2.437 240 E HA 0.049 4.399 4.350 -0.001 0.000 0.195 240 E C -1.037 175.643 176.600 0.133 0.000 1.029 240 E CA -0.149 56.325 56.400 0.123 0.000 0.948 240 E CB 0.362 30.171 29.700 0.182 0.000 1.082 240 E HN 0.179 nan 8.360 nan 0.000 0.456 241 D N 0.953 121.465 120.400 0.186 0.000 2.472 241 D HA -0.026 4.613 4.640 -0.001 0.000 0.248 241 D C 0.496 176.865 176.300 0.114 0.000 1.174 241 D CA 0.440 54.558 54.000 0.197 0.000 0.883 241 D CB 0.598 41.617 40.800 0.367 0.000 1.149 241 D HN 0.131 nan 8.370 nan 0.000 0.488 242 R N 2.532 123.041 120.500 0.015 0.000 2.397 242 R HA 0.105 4.444 4.340 -0.001 0.000 0.241 242 R C 1.374 177.629 176.300 -0.076 0.000 0.914 242 R CA -0.092 55.993 56.100 -0.025 0.000 1.071 242 R CB 0.742 31.011 30.300 -0.052 0.000 1.116 242 R HN 0.282 nan 8.270 nan 0.000 0.524 243 V N 0.546 120.352 119.914 -0.180 0.000 2.484 243 V HA 0.034 4.154 4.120 -0.001 0.000 0.236 243 V C 0.356 176.383 176.094 -0.111 0.000 1.062 243 V CA 0.800 62.940 62.300 -0.265 0.000 1.081 243 V CB -0.010 31.368 31.823 -0.742 0.000 0.751 243 V HN 0.186 nan 8.190 nan 0.000 0.484 244 N N 0.963 119.637 118.700 -0.043 0.000 2.800 244 N HA 0.387 5.126 4.740 -0.001 0.000 0.240 244 N C -2.845 172.955 175.510 0.482 0.000 1.096 244 N CA -1.446 51.743 53.050 0.232 0.000 0.877 244 N CB 1.319 39.987 38.487 0.300 0.000 1.138 244 N HN 0.275 nan 8.380 nan 0.000 0.509 245 P HA 0.046 nan 4.420 nan 0.000 0.273 245 P C 1.296 178.646 177.300 0.083 0.000 1.250 245 P CA -0.609 62.630 63.100 0.232 0.000 0.793 245 P CB 1.044 32.802 31.700 0.096 0.000 1.011 246 L N 1.832 122.975 121.223 -0.132 0.000 2.083 246 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 246 L C 1.559 178.122 176.870 -0.512 0.000 1.083 246 L CA 1.984 56.493 54.840 -0.552 0.000 0.752 246 L CB -1.347 40.543 42.059 -0.281 0.000 0.899 246 L HN 0.376 nan 8.230 nan 0.000 0.433 247 D N -1.578 118.692 120.400 -0.216 0.000 2.309 247 D HA -0.135 4.505 4.640 -0.001 0.000 0.212 247 D C 1.862 178.058 176.300 -0.174 0.000 0.968 247 D CA 1.044 54.984 54.000 -0.100 0.000 0.882 247 D CB -0.619 40.271 40.800 0.151 0.000 0.918 247 D HN 0.457 nan 8.370 nan 0.000 0.503 248 G N 0.106 108.772 108.800 -0.223 0.000 2.848 248 G HA2 0.194 4.154 3.960 -0.001 0.000 0.208 248 G HA3 0.194 4.154 3.960 -0.001 0.000 0.208 248 G C 1.415 176.161 174.900 -0.257 0.000 1.152 248 G CA 0.408 45.420 45.100 -0.146 0.000 0.789 248 G HN 0.450 nan 8.290 nan 0.000 0.531 249 A N 0.016 122.468 122.820 -0.613 0.000 2.169 249 A HA 0.392 4.711 4.320 -0.001 0.000 0.210 249 A C 2.169 179.617 177.584 -0.226 0.000 1.168 249 A CA -0.001 51.665 52.037 -0.618 0.000 0.813 249 A CB -0.027 18.283 19.000 -1.150 0.000 0.861 249 A HN 0.305 nan 8.150 nan 0.000 0.481 250 L N -0.468 120.638 121.223 -0.195 0.000 1.994 250 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 250 L C 2.456 179.302 176.870 -0.040 0.000 1.071 250 L CA 1.323 56.101 54.840 -0.102 0.000 0.745 250 L CB -0.949 41.057 42.059 -0.087 0.000 0.892 250 L HN 0.208 nan 8.230 nan 0.000 0.431 251 V N 0.408 120.303 119.914 -0.031 0.000 2.255 251 V HA -0.341 3.779 4.120 -0.001 0.000 0.247 251 V C 2.842 178.992 176.094 0.093 0.000 1.051 251 V CA 2.010 64.331 62.300 0.035 0.000 1.018 251 V CB -1.051 30.806 31.823 0.056 0.000 0.641 251 V HN 0.505 nan 8.190 nan 0.000 0.445 252 A N -0.161 122.726 122.820 0.112 0.000 1.883 252 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 252 A C 2.181 179.828 177.584 0.105 0.000 1.186 252 A CA 2.241 54.363 52.037 0.142 0.000 0.624 252 A CB -0.653 18.458 19.000 0.186 0.000 0.822 252 A HN 0.475 nan 8.150 nan 0.000 0.444 253 L N -0.297 120.965 121.223 0.066 0.000 2.083 253 L HA -0.108 4.231 4.340 -0.001 0.000 0.209 253 L C 2.202 179.100 176.870 0.048 0.000 1.083 253 L CA 2.781 57.650 54.840 0.049 0.000 0.752 253 L CB -0.539 41.525 42.059 0.009 0.000 0.899 253 L HN 0.371 nan 8.230 nan 0.000 0.433 254 K N -0.718 119.707 120.400 0.042 0.000 2.062 254 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 254 K C 1.944 178.582 176.600 0.063 0.000 1.051 254 K CA 1.962 58.273 56.287 0.041 0.000 0.941 254 K CB -0.560 31.956 32.500 0.027 0.000 0.719 254 K HN 0.558 nan 8.250 nan 0.000 0.440 255 T N -1.814 112.796 114.554 0.092 0.000 3.051 255 T HA 0.235 4.584 4.350 -0.001 0.000 0.255 255 T C 0.875 175.660 174.700 0.142 0.000 1.085 255 T CA -0.080 62.096 62.100 0.126 0.000 1.109 255 T CB -0.221 68.751 68.868 0.173 0.000 0.921 255 T HN 0.056 nan 8.240 nan 0.000 0.488 256 I N 3.089 123.731 120.570 0.120 0.000 2.363 256 I HA 0.219 4.388 4.170 -0.001 0.000 0.292 256 I C -1.564 174.608 176.117 0.091 0.000 1.075 256 I CA -2.301 59.063 61.300 0.107 0.000 1.333 256 I CB 1.559 39.621 38.000 0.103 0.000 1.415 256 I HN -0.025 nan 8.210 nan 0.000 0.502 257 P HA -0.140 nan 4.420 nan 0.000 0.216 257 P C 0.376 177.718 177.300 0.071 0.000 1.153 257 P CA 1.499 64.643 63.100 0.073 0.000 0.858 257 P CB 0.156 31.897 31.700 0.068 0.000 0.789 258 R N -0.966 119.581 120.500 0.080 0.000 3.130 258 R HA 0.509 4.849 4.340 -0.001 0.000 0.348 258 R C -0.076 176.293 176.300 0.115 0.000 1.241 258 R CA -0.448 55.706 56.100 0.091 0.000 1.141 258 R CB 0.478 30.830 30.300 0.088 0.000 1.453 258 R HN 0.098 nan 8.270 nan 0.000 0.590 259 A N 0.944 123.823 122.820 0.097 0.000 2.286 259 A HA 0.428 4.747 4.320 -0.001 0.000 0.286 259 A C -0.268 177.363 177.584 0.078 0.000 1.097 259 A CA -0.241 51.851 52.037 0.092 0.000 0.821 259 A CB 0.774 19.823 19.000 0.083 0.000 1.076 259 A HN 0.345 nan 8.150 nan 0.000 0.490 260 Q N -0.570 119.260 119.800 0.049 0.000 2.389 260 Q HA 0.573 4.912 4.340 -0.001 0.000 0.277 260 Q C -1.880 174.127 176.000 0.013 0.000 1.082 260 Q CA -0.755 55.065 55.803 0.028 0.000 0.810 260 Q CB 2.584 31.333 28.738 0.017 0.000 1.374 260 Q HN 0.617 nan 8.270 nan 0.000 0.422 261 L N 1.455 122.691 121.223 0.021 0.000 2.362 261 L HA 0.520 4.859 4.340 -0.001 0.000 0.275 261 L C -1.722 175.160 176.870 0.019 0.000 0.998 261 L CA -0.242 54.619 54.840 0.036 0.000 0.820 261 L CB 1.667 43.737 42.059 0.018 0.000 1.270 261 L HN 0.705 nan 8.230 nan 0.000 0.415 262 H N 3.163 122.191 119.070 -0.069 0.000 2.609 262 H HA 0.749 5.305 4.556 -0.001 0.000 0.344 262 H C -1.559 173.642 175.328 -0.212 0.000 1.040 262 H CA -0.561 55.375 56.048 -0.186 0.000 1.216 262 H CB 1.690 31.293 29.762 -0.265 0.000 1.529 262 H HN 0.461 nan 8.280 nan 0.000 0.519 263 V N 6.222 125.863 119.914 -0.455 0.000 2.417 263 V HA 0.273 4.392 4.120 -0.001 0.000 0.291 263 V C -0.756 175.140 176.094 -0.329 0.000 1.024 263 V CA -0.624 61.541 62.300 -0.226 0.000 0.861 263 V CB 0.943 32.687 31.823 -0.131 0.000 0.985 263 V HN 0.614 nan 8.190 nan 0.000 0.436 264 F N 2.757 122.769 119.950 0.102 0.000 2.385 264 F HA 0.639 5.165 4.527 -0.001 0.000 0.360 264 F C 1.092 176.886 175.800 -0.010 0.000 1.122 264 F CA -0.523 57.516 58.000 0.066 0.000 1.090 264 F CB 1.323 40.382 39.000 0.099 0.000 1.150 264 F HN 0.579 nan 8.300 nan 0.000 0.472 265 G N 1.641 110.509 108.800 0.112 0.000 2.483 265 G HA2 0.353 4.312 3.960 -0.001 0.000 0.248 265 G HA3 0.353 4.312 3.960 -0.001 0.000 0.248 265 G C -0.223 174.608 174.900 -0.116 0.000 1.248 265 G CA -0.367 44.723 45.100 -0.017 0.000 0.838 265 G HN 0.813 nan 8.290 nan 0.000 0.566 266 Q N -1.978 117.605 119.800 -0.361 0.000 2.493 266 Q HA -0.196 4.143 4.340 -0.001 0.000 0.278 266 Q C -0.195 175.453 176.000 -0.586 0.000 1.216 266 Q CA 0.653 55.925 55.803 -0.886 0.000 0.875 266 Q CB -2.181 26.164 28.738 -0.654 0.000 1.262 266 Q HN 0.615 nan 8.270 nan 0.000 0.468 267 C N -1.194 117.952 119.300 -0.257 0.000 2.782 267 C HA 0.811 5.270 4.460 -0.001 0.000 0.328 267 C C 1.120 176.160 174.990 0.083 0.000 1.145 267 C CA 0.259 59.268 59.018 -0.014 0.000 1.358 267 C CB 1.341 29.113 27.740 0.054 0.000 1.841 267 C HN 0.600 nan 8.230 nan 0.000 0.477 268 G N 1.874 110.740 108.800 0.110 0.000 2.882 268 G HA2 0.230 4.190 3.960 -0.001 0.000 0.164 268 G HA3 0.230 4.190 3.960 -0.001 0.000 0.164 268 G C 0.548 175.520 174.900 0.120 0.000 1.429 268 G CA 0.343 45.506 45.100 0.104 0.000 1.059 268 G HN 0.919 nan 8.290 nan 0.000 0.581 269 H N -1.419 117.622 119.070 -0.047 0.000 2.502 269 H HA 0.056 4.611 4.556 -0.001 0.000 0.283 269 H C 0.393 175.808 175.328 0.145 0.000 1.015 269 H CA 0.293 56.335 56.048 -0.009 0.000 1.298 269 H CB 0.101 29.824 29.762 -0.065 0.000 1.411 269 H HN 0.284 nan 8.280 nan 0.000 0.556 270 W N 1.306 122.520 121.300 -0.143 0.000 1.889 270 W HA 0.249 4.909 4.660 -0.000 0.000 0.373 270 W C 1.005 177.380 176.519 -0.240 0.000 0.663 270 W CA -0.738 56.466 57.345 -0.234 0.000 2.177 270 W CB -0.594 28.769 29.460 -0.162 0.000 1.819 270 W HN -0.036 nan 8.180 nan 0.000 0.505 271 V N 1.445 121.302 119.914 -0.095 0.000 2.317 271 V HA -0.352 3.767 4.120 -0.001 0.000 0.251 271 V C 2.768 178.693 176.094 -0.281 0.000 1.065 271 V CA 2.512 64.720 62.300 -0.153 0.000 1.049 271 V CB -0.466 31.272 31.823 -0.142 0.000 0.651 271 V HN 0.372 nan 8.190 nan 0.000 0.450 272 Q N -0.356 119.152 119.800 -0.487 0.000 2.488 272 Q HA -0.052 4.288 4.340 -0.001 0.000 0.211 272 Q C 1.797 177.703 176.000 -0.157 0.000 0.967 272 Q CA 1.452 56.935 55.803 -0.533 0.000 0.926 272 Q CB -0.213 28.111 28.738 -0.690 0.000 0.992 272 Q HN 0.505 nan 8.270 nan 0.000 0.506 273 V N 0.852 120.707 119.914 -0.099 0.000 2.627 273 V HA -0.040 4.080 4.120 -0.001 0.000 0.239 273 V C 1.987 178.173 176.094 0.154 0.000 1.077 273 V CA 1.105 63.416 62.300 0.018 0.000 1.103 273 V CB -0.014 31.819 31.823 0.017 0.000 0.802 273 V HN 0.242 nan 8.190 nan 0.000 0.482 274 E N 0.290 120.553 120.200 0.106 0.000 2.208 274 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 274 E C 0.595 177.193 176.600 -0.003 0.000 0.988 274 E CA 0.642 57.095 56.400 0.087 0.000 0.828 274 E CB 0.171 29.913 29.700 0.072 0.000 0.763 274 E HN 0.265 nan 8.360 nan 0.000 0.478 275 K N 0.470 120.809 120.400 -0.101 0.000 3.239 275 K HA 0.094 4.413 4.320 -0.001 0.000 0.204 275 K C 0.637 177.105 176.600 -0.221 0.000 1.126 275 K CA -0.243 55.858 56.287 -0.310 0.000 0.948 275 K CB 0.084 32.166 32.500 -0.698 0.000 0.818 275 K HN 0.107 nan 8.250 nan 0.000 0.480 276 F N -0.343 119.561 119.950 -0.076 0.000 2.161 276 F HA -0.185 4.342 4.527 -0.001 0.000 0.300 276 F C 1.514 177.347 175.800 0.055 0.000 1.089 276 F CA 1.287 59.293 58.000 0.011 0.000 1.282 276 F CB -0.231 38.763 39.000 -0.011 0.000 1.010 276 F HN 0.042 nan 8.300 nan 0.000 0.485 277 D N 0.300 120.212 120.400 -0.815 0.000 2.097 277 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 277 D C 1.922 178.102 176.300 -0.201 0.000 0.984 277 D CA 1.679 55.386 54.000 -0.490 0.000 0.826 277 D CB -0.074 40.341 40.800 -0.643 0.000 0.973 277 D HN 0.413 nan 8.370 nan 0.000 0.460 278 E N -0.574 119.495 120.200 -0.218 0.000 2.106 278 E HA -0.060 4.289 4.350 -0.001 0.000 0.192 278 E C 1.710 178.309 176.600 -0.002 0.000 0.984 278 E CA 0.398 56.742 56.400 -0.092 0.000 0.806 278 E CB -0.414 29.230 29.700 -0.092 0.000 0.750 278 E HN 0.332 nan 8.360 nan 0.000 0.458 279 F N 2.054 121.931 119.950 -0.121 0.000 2.095 279 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 279 F C 1.669 177.472 175.800 0.006 0.000 1.104 279 F CA 1.492 59.483 58.000 -0.015 0.000 1.232 279 F CB -0.287 38.702 39.000 -0.018 0.000 0.987 279 F HN -0.050 nan 8.300 nan 0.000 0.475 280 N N 0.956 119.603 118.700 -0.088 0.000 2.043 280 N HA -0.198 4.541 4.740 -0.001 0.000 0.193 280 N C 1.837 177.240 175.510 -0.177 0.000 1.037 280 N CA 1.909 54.879 53.050 -0.133 0.000 0.851 280 N CB -0.519 38.008 38.487 0.066 0.000 1.027 280 N HN 0.390 nan 8.380 nan 0.000 0.422 281 K N 0.356 120.688 120.400 -0.114 0.000 2.063 281 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 281 K C 1.987 178.515 176.600 -0.119 0.000 1.048 281 K CA 0.691 56.919 56.287 -0.099 0.000 0.928 281 K CB -0.318 32.144 32.500 -0.063 0.000 0.713 281 K HN 0.022 nan 8.250 nan 0.000 0.442 282 L N 1.405 122.536 121.223 -0.153 0.000 2.012 282 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 282 L C 2.113 178.888 176.870 -0.158 0.000 1.073 282 L CA 1.951 56.697 54.840 -0.157 0.000 0.748 282 L CB -0.820 41.125 42.059 -0.190 0.000 0.891 282 L HN 0.161 nan 8.230 nan 0.000 0.431 283 T N -0.282 114.076 114.554 -0.326 0.000 2.674 283 T HA -0.158 4.192 4.350 -0.001 0.000 0.265 283 T C 1.997 176.647 174.700 -0.083 0.000 1.039 283 T CA 1.885 63.823 62.100 -0.269 0.000 1.150 283 T CB -0.344 68.216 68.868 -0.513 0.000 0.864 283 T HN 0.278 nan 8.240 nan 0.000 0.427 284 I N 0.970 121.495 120.570 -0.074 0.000 2.151 284 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 284 I C 2.772 178.926 176.117 0.061 0.000 1.080 284 I CA 1.584 62.923 61.300 0.064 0.000 1.339 284 I CB -0.363 37.561 38.000 -0.128 0.000 1.039 284 I HN 0.238 nan 8.210 nan 0.000 0.409 285 E N 1.023 121.224 120.200 0.002 0.000 2.072 285 E HA -0.268 4.081 4.350 -0.001 0.000 0.191 285 E C 2.032 178.672 176.600 0.067 0.000 0.985 285 E CA 1.455 57.866 56.400 0.018 0.000 0.801 285 E CB -0.394 29.311 29.700 0.007 0.000 0.750 285 E HN 0.416 nan 8.360 nan 0.000 0.452 286 F N 0.472 120.393 119.950 -0.050 0.000 2.186 286 F HA 0.022 4.549 4.527 -0.001 0.000 0.299 286 F C 1.383 177.172 175.800 -0.018 0.000 1.090 286 F CA 1.085 59.062 58.000 -0.038 0.000 1.307 286 F CB 0.094 39.058 39.000 -0.060 0.000 1.019 286 F HN 0.020 nan 8.300 nan 0.000 0.489 287 L N -0.045 121.185 121.223 0.012 0.000 2.627 287 L HA 0.249 4.588 4.340 -0.001 0.000 0.232 287 L C 1.500 178.432 176.870 0.104 0.000 1.150 287 L CA 0.570 55.391 54.840 -0.033 0.000 0.917 287 L CB -0.922 41.059 42.059 -0.131 0.000 1.104 287 L HN 0.426 nan 8.230 nan 0.000 0.445 288 G N -0.523 108.296 108.800 0.032 0.000 2.141 288 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.242 288 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.242 288 G C 0.971 175.880 174.900 0.016 0.000 0.982 288 G CA 0.035 45.141 45.100 0.011 0.000 0.662 288 G HN 0.599 nan 8.290 nan 0.000 0.527 289 G N -1.004 107.815 108.800 0.032 0.000 2.228 289 G HA2 0.248 4.207 3.960 -0.001 0.000 0.270 289 G HA3 0.248 4.207 3.960 -0.001 0.000 0.270 289 G C 1.999 176.731 174.900 -0.281 0.000 0.976 289 G CA 0.919 45.950 45.100 -0.115 0.000 0.636 289 G HN 2.823 nan 8.290 nan 0.000 0.542 290 G N 0.000 108.613 108.800 -0.311 0.000 5.446 290 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 290 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 290 G CA 0.000 44.855 45.100 -0.408 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925