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_B 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 0.000 177.014 176.870 0.239 0.000 1.165 7 L CA 0.000 54.963 54.840 0.205 0.000 0.813 7 L CB 0.000 42.230 42.059 0.285 0.000 0.961 8 T N -3.285 111.343 114.554 0.123 0.000 2.677 8 T HA 0.312 4.642 4.350 -0.033 0.000 0.305 8 T C 0.128 174.426 174.700 -0.670 0.000 1.569 8 T CA -0.609 61.389 62.100 -0.170 0.000 0.984 8 T CB 1.109 69.951 68.868 -0.044 0.000 1.629 8 T HN 0.447 nan 8.240 nan 0.000 0.494 9 F N 1.804 121.199 119.950 -0.925 0.000 2.043 9 F HA -0.081 4.454 4.527 0.013 0.000 0.297 9 F C 2.289 177.899 175.800 -0.317 0.000 1.121 9 F CA 2.160 59.724 58.000 -0.727 0.000 1.199 9 F CB -0.020 38.676 39.000 -0.505 0.000 0.968 9 F HN 0.714 nan 8.300 nan 0.000 0.478 10 E N -0.223 120.024 120.200 0.078 0.000 2.170 10 E HA -0.077 4.253 4.350 -0.033 0.000 0.191 10 E C 2.163 178.750 176.600 -0.022 0.000 0.981 10 E CA 1.029 57.463 56.400 0.056 0.000 0.830 10 E CB -0.515 29.205 29.700 0.034 0.000 0.775 10 E HN 0.323 nan 8.360 nan 0.000 0.470 11 S N 0.678 116.358 115.700 -0.033 0.000 2.359 11 S HA -0.229 4.221 4.470 -0.033 0.000 0.223 11 S C 2.155 176.738 174.600 -0.029 0.000 1.039 11 S CA 1.962 60.150 58.200 -0.020 0.000 1.042 11 S CB -1.143 62.059 63.200 0.003 0.000 0.915 11 S HN 0.495 nan 8.310 nan 0.000 0.439 12 T N 0.114 114.644 114.554 -0.041 0.000 3.043 12 T HA 0.136 4.466 4.350 -0.033 0.000 0.263 12 T C 1.070 175.654 174.700 -0.193 0.000 1.094 12 T CA 0.512 62.611 62.100 -0.002 0.000 1.127 12 T CB -0.373 68.619 68.868 0.206 0.000 0.905 12 T HN 0.293 nan 8.240 nan 0.000 0.490 13 S N 1.070 116.572 115.700 -0.329 0.000 2.560 13 S HA 0.397 4.848 4.470 -0.033 0.000 0.276 13 S C 0.044 174.408 174.600 -0.394 0.000 1.350 13 S CA -0.110 57.792 58.200 -0.496 0.000 1.024 13 S CB 0.197 63.294 63.200 -0.172 0.000 0.864 13 S HN 0.487 nan 8.310 nan 0.000 0.536 14 R N 0.375 120.533 120.500 -0.569 0.000 2.774 14 R HA 0.632 4.952 4.340 -0.033 0.000 0.279 14 R C -2.021 173.826 176.300 -0.754 0.000 1.022 14 R CA -0.503 55.224 56.100 -0.623 0.000 0.855 14 R CB 0.556 30.224 30.300 -1.053 0.000 1.279 14 R HN 0.597 nan 8.270 nan 0.000 0.485 15 F N -0.376 119.342 119.950 -0.386 0.000 2.662 15 F HA 0.884 5.406 4.527 -0.008 0.000 0.312 15 F C -0.490 175.353 175.800 0.072 0.000 1.113 15 F CA -0.269 57.680 58.000 -0.085 0.000 0.951 15 F CB 2.529 41.518 39.000 -0.017 0.000 1.344 15 F HN 0.638 nan 8.300 nan 0.000 0.462 16 A N 1.167 124.222 122.820 0.392 0.000 2.599 16 A HA 0.755 5.056 4.320 -0.033 0.000 0.290 16 A C -1.934 175.785 177.584 0.224 0.000 1.101 16 A CA -0.638 51.575 52.037 0.293 0.000 0.674 16 A CB 2.007 21.195 19.000 0.314 0.000 1.277 16 A HN 0.672 nan 8.150 nan 0.000 0.419 17 E N -0.101 120.190 120.200 0.152 0.000 2.528 17 E HA 0.513 4.844 4.350 -0.033 0.000 0.277 17 E C -0.805 175.845 176.600 0.084 0.000 0.980 17 E CA -0.343 56.126 56.400 0.114 0.000 0.796 17 E CB 1.245 30.998 29.700 0.088 0.000 1.427 17 E HN 1.357 nan 8.360 nan 0.000 0.394 18 V N 0.436 120.396 119.914 0.076 0.000 3.302 18 V HA 0.745 4.846 4.120 -0.033 0.000 0.304 18 V C -0.472 175.651 176.094 0.049 0.000 1.209 18 V CA -0.836 61.495 62.300 0.052 0.000 1.032 18 V CB 1.810 33.655 31.823 0.036 0.000 1.219 18 V HN 0.582 nan 8.190 nan 0.000 0.469 19 D N -0.121 120.302 120.400 0.038 0.000 2.454 19 D HA 0.549 5.169 4.640 -0.033 0.000 0.247 19 D C -1.142 175.185 176.300 0.045 0.000 1.129 19 D CA -0.217 53.809 54.000 0.044 0.000 0.877 19 D CB 1.340 42.163 40.800 0.037 0.000 1.082 19 D HN 0.556 nan 8.370 nan 0.000 0.537 20 V N 4.140 124.093 119.914 0.064 0.000 2.326 20 V HA 0.271 4.371 4.120 -0.033 0.000 0.281 20 V C -0.104 176.059 176.094 0.114 0.000 1.015 20 V CA -0.919 61.434 62.300 0.087 0.000 0.823 20 V CB 1.315 33.196 31.823 0.097 0.000 1.009 20 V HN 0.625 nan 8.190 nan 0.000 0.436 21 D N 4.276 124.731 120.400 0.092 0.000 2.692 21 D HA -0.137 4.483 4.640 -0.033 0.000 0.233 21 D C 0.792 177.138 176.300 0.077 0.000 1.172 21 D CA 1.971 56.019 54.000 0.081 0.000 0.636 21 D CB -0.671 40.184 40.800 0.091 0.000 1.028 21 D HN 1.314 nan 8.370 nan 0.000 0.419 22 G N -1.755 107.086 108.800 0.068 0.000 2.265 22 G HA2 0.083 4.024 3.960 -0.033 0.000 0.246 22 G HA3 0.083 4.024 3.960 -0.033 0.000 0.246 22 G C -3.250 171.690 174.900 0.065 0.000 1.299 22 G CA -0.809 44.328 45.100 0.063 0.000 1.117 22 G HN 0.099 nan 8.290 nan 0.000 0.485 23 P HA 0.665 nan 4.420 nan 0.000 0.299 23 P C -1.022 176.329 177.300 0.086 0.000 1.323 23 P CA -0.589 62.551 63.100 0.067 0.000 0.896 23 P CB 1.772 33.506 31.700 0.057 0.000 1.081 24 L N 3.101 124.377 121.223 0.087 0.000 2.476 24 L HA 0.400 4.720 4.340 -0.033 0.000 0.269 24 L C -0.866 176.073 176.870 0.115 0.000 0.965 24 L CA -0.605 54.297 54.840 0.103 0.000 0.845 24 L CB 1.827 43.935 42.059 0.082 0.000 1.259 24 L HN 0.351 nan 8.230 nan 0.000 0.403 25 K N 6.050 126.536 120.400 0.143 0.000 2.316 25 K HA 0.486 4.787 4.320 -0.033 0.000 0.289 25 K C -0.842 175.896 176.600 0.230 0.000 1.070 25 K CA -0.269 56.136 56.287 0.196 0.000 0.928 25 K CB 0.967 33.592 32.500 0.208 0.000 1.039 25 K HN 0.468 nan 8.250 nan 0.000 0.480 26 L N 3.296 124.662 121.223 0.239 0.000 2.282 26 L HA 0.303 4.623 4.340 -0.033 0.000 0.288 26 L C 0.318 177.358 176.870 0.284 0.000 1.033 26 L CA -0.793 54.188 54.840 0.236 0.000 0.807 26 L CB 0.964 43.123 42.059 0.167 0.000 1.209 26 L HN 0.603 nan 8.230 nan 0.000 0.423 27 H N 3.702 122.815 119.070 0.071 0.000 2.489 27 H HA 0.384 4.937 4.556 -0.005 0.000 0.322 27 H C -1.362 173.907 175.328 -0.098 0.000 1.091 27 H CA -0.544 55.340 56.048 -0.273 0.000 1.291 27 H CB 1.280 30.840 29.762 -0.336 0.000 1.436 27 H HN 0.620 nan 8.280 nan 0.000 0.480 28 Y N 2.113 121.931 120.300 -0.803 0.000 2.857 28 Y HA 0.500 5.013 4.550 -0.061 0.000 0.318 28 Y C -1.223 174.212 175.900 -0.775 0.000 1.313 28 Y CA -1.212 56.506 58.100 -0.636 0.000 1.117 28 Y CB 1.305 39.604 38.460 -0.269 0.000 1.344 28 Y HN 0.525 nan 8.280 nan 0.000 0.525 29 H N 0.567 119.544 119.070 -0.156 0.000 2.689 29 H HA 0.350 4.912 4.556 0.010 0.000 0.346 29 H C -1.522 173.832 175.328 0.043 0.000 1.037 29 H CA -0.738 55.216 56.048 -0.156 0.000 1.234 29 H CB 2.451 32.159 29.762 -0.089 0.000 1.572 29 H HN 0.832 nan 8.280 nan 0.000 0.524 30 E N 1.922 122.203 120.200 0.135 0.000 2.207 30 E HA 0.721 5.051 4.350 -0.033 0.000 0.270 30 E C -1.412 175.293 176.600 0.175 0.000 0.927 30 E CA -0.836 55.675 56.400 0.184 0.000 0.799 30 E CB 1.803 31.632 29.700 0.214 0.000 1.172 30 E HN 0.753 nan 8.360 nan 0.000 0.404 31 A N 1.607 124.549 122.820 0.203 0.000 2.586 31 A HA 0.596 4.896 4.320 -0.033 0.000 0.290 31 A C 0.083 177.801 177.584 0.223 0.000 1.086 31 A CA -0.186 51.959 52.037 0.179 0.000 0.665 31 A CB 0.897 19.992 19.000 0.159 0.000 1.279 31 A HN 1.009 nan 8.150 nan 0.000 0.423 32 G N -0.610 108.276 108.800 0.144 0.000 2.356 32 G HA2 -0.082 3.859 3.960 -0.033 0.000 0.296 32 G HA3 -0.082 3.859 3.960 -0.033 0.000 0.296 32 G C 0.782 175.728 174.900 0.077 0.000 1.022 32 G CA 0.733 45.901 45.100 0.114 0.000 0.961 32 G HN 1.624 nan 8.290 nan 0.000 0.510 33 V N 0.134 120.040 119.914 -0.014 0.000 2.594 33 V HA -0.085 4.016 4.120 -0.033 0.000 0.253 33 V C 3.071 179.039 176.094 -0.210 0.000 1.069 33 V CA 2.650 64.794 62.300 -0.261 0.000 1.082 33 V CB -0.931 30.779 31.823 -0.189 0.000 0.680 33 V HN 0.703 nan 8.190 nan 0.000 0.469 34 G N 0.781 109.522 108.800 -0.099 0.000 2.491 34 G HA2 -0.213 3.727 3.960 -0.033 0.000 0.218 34 G HA3 -0.213 3.727 3.960 -0.033 0.000 0.218 34 G C 0.822 175.673 174.900 -0.082 0.000 1.180 34 G CA 0.468 45.519 45.100 -0.083 0.000 0.774 34 G HN 0.554 nan 8.290 nan 0.000 0.562 35 N N 0.563 119.229 118.700 -0.056 0.000 2.307 35 N HA 0.002 4.723 4.740 -0.033 0.000 0.230 35 N C 0.716 176.216 175.510 -0.017 0.000 1.297 35 N CA 0.454 53.481 53.050 -0.038 0.000 0.884 35 N CB 0.773 39.249 38.487 -0.018 0.000 1.115 35 N HN 0.169 nan 8.380 nan 0.000 0.436 36 D N -0.795 119.596 120.400 -0.015 0.000 2.301 36 D HA -0.059 4.561 4.640 -0.033 0.000 0.206 36 D C 0.125 176.458 176.300 0.055 0.000 0.979 36 D CA 0.748 54.748 54.000 0.000 0.000 0.874 36 D CB 0.467 41.252 40.800 -0.025 0.000 0.968 36 D HN 0.565 nan 8.370 nan 0.000 0.510 37 Q N 0.041 119.910 119.800 0.114 0.000 2.333 37 Q HA 0.390 4.710 4.340 -0.033 0.000 0.267 37 Q C -1.257 174.903 176.000 0.266 0.000 1.012 37 Q CA -0.697 55.223 55.803 0.196 0.000 0.824 37 Q CB 1.641 30.535 28.738 0.260 0.000 1.290 37 Q HN -0.099 nan 8.270 nan 0.000 0.449 38 T N 2.886 117.532 114.554 0.154 0.000 2.771 38 T HA 0.420 4.751 4.350 -0.033 0.000 0.291 38 T C -0.666 174.003 174.700 -0.051 0.000 0.954 38 T CA -0.461 61.667 62.100 0.047 0.000 1.045 38 T CB 0.979 69.821 68.868 -0.044 0.000 0.917 38 T HN 0.408 nan 8.240 nan 0.000 0.484 39 V N 4.383 124.217 119.914 -0.134 0.000 2.407 39 V HA 0.267 4.367 4.120 -0.033 0.000 0.291 39 V C 0.110 176.063 176.094 -0.235 0.000 1.018 39 V CA -0.955 61.215 62.300 -0.217 0.000 0.842 39 V CB 1.669 33.261 31.823 -0.384 0.000 0.996 39 V HN 0.765 nan 8.190 nan 0.000 0.426 40 V N 6.460 126.260 119.914 -0.191 0.000 2.521 40 V HA 0.242 4.342 4.120 -0.033 0.000 0.286 40 V C 0.257 176.222 176.094 -0.216 0.000 1.034 40 V CA -0.077 62.110 62.300 -0.188 0.000 1.045 40 V CB 0.658 32.412 31.823 -0.115 0.000 0.974 40 V HN 0.571 nan 8.190 nan 0.000 0.480 41 L N 6.175 127.237 121.223 -0.269 0.000 2.322 41 L HA 0.640 4.961 4.340 -0.033 0.000 0.279 41 L C -0.501 176.304 176.870 -0.109 0.000 1.036 41 L CA -0.533 54.084 54.840 -0.373 0.000 0.807 41 L CB 1.477 43.025 42.059 -0.852 0.000 1.226 41 L HN 0.453 nan 8.230 nan 0.000 0.433 42 L N 2.219 123.473 121.223 0.051 0.000 2.406 42 L HA 0.379 4.699 4.340 -0.033 0.000 0.272 42 L C -0.232 176.836 176.870 0.329 0.000 0.980 42 L CA -0.801 54.152 54.840 0.188 0.000 0.831 42 L CB 1.846 43.928 42.059 0.038 0.000 1.253 42 L HN 0.682 nan 8.230 nan 0.000 0.406 43 H N 0.864 120.025 119.070 0.152 0.000 2.534 43 H HA 0.652 5.179 4.556 -0.048 0.000 0.364 43 H C 0.463 175.649 175.328 -0.237 0.000 1.328 43 H CA -0.362 55.588 56.048 -0.163 0.000 1.415 43 H CB 0.718 30.313 29.762 -0.278 0.000 1.573 43 H HN 0.566 nan 8.280 nan 0.000 0.601 44 G N -1.581 106.985 108.800 -0.391 0.000 2.599 44 G HA2 0.371 4.312 3.960 -0.033 0.000 0.264 44 G HA3 0.371 4.312 3.960 -0.033 0.000 0.264 44 G C 0.579 175.243 174.900 -0.393 0.000 1.200 44 G CA -0.623 44.274 45.100 -0.338 0.000 0.896 44 G HN 0.926 nan 8.290 nan 0.000 0.536 45 G N -0.599 108.066 108.800 -0.225 0.000 3.707 45 G HA2 0.480 4.421 3.960 -0.033 0.000 0.286 45 G HA3 0.480 4.421 3.960 -0.033 0.000 0.286 45 G C 0.762 175.756 174.900 0.156 0.000 1.112 45 G CA 0.388 45.360 45.100 -0.213 0.000 0.861 45 G HN 0.880 nan 8.290 nan 0.000 0.534 46 G N 0.369 109.302 108.800 0.221 0.000 2.684 46 G HA2 0.412 4.353 3.960 -0.033 0.000 0.255 46 G HA3 0.412 4.353 3.960 -0.033 0.000 0.255 46 G C -2.705 172.309 174.900 0.189 0.000 1.219 46 G CA -0.877 44.372 45.100 0.249 0.000 0.901 46 G HN 0.054 nan 8.290 nan 0.000 0.548 47 P HA 0.303 nan 4.420 nan 0.000 0.281 47 P C 0.536 177.875 177.300 0.065 0.000 1.286 47 P CA 1.212 64.293 63.100 -0.032 0.000 0.772 47 P CB 1.166 32.643 31.700 -0.372 0.000 0.862 48 G N 2.682 111.563 108.800 0.135 0.000 2.149 48 G HA2 -0.072 3.869 3.960 -0.033 0.000 0.235 48 G HA3 -0.072 3.869 3.960 -0.033 0.000 0.235 48 G C 0.274 175.277 174.900 0.171 0.000 1.018 48 G CA -0.118 45.060 45.100 0.130 0.000 0.728 48 G HN 0.777 nan 8.290 nan 0.000 0.508 49 A N -0.630 122.352 122.820 0.271 0.000 2.304 49 A HA 1.097 5.397 4.320 -0.033 0.000 0.301 49 A C 0.485 178.165 177.584 0.161 0.000 1.132 49 A CA 0.660 52.818 52.037 0.202 0.000 0.819 49 A CB 1.532 20.651 19.000 0.198 0.000 1.094 49 A HN 2.228 nan 8.150 nan 0.000 0.492 50 A N 0.377 123.152 122.820 -0.074 0.000 2.609 50 A HA 0.617 4.917 4.320 -0.033 0.000 0.291 50 A C 0.841 178.188 177.584 -0.395 0.000 1.096 50 A CA 0.222 52.073 52.037 -0.310 0.000 0.684 50 A CB 0.128 19.132 19.000 0.007 0.000 1.282 50 A HN 1.036 nan 8.150 nan 0.000 0.412 51 S N -0.170 115.283 115.700 -0.411 0.000 2.387 51 S HA -0.177 4.273 4.470 -0.033 0.000 0.230 51 S C 1.480 176.034 174.600 -0.076 0.000 1.035 51 S CA 1.953 60.072 58.200 -0.135 0.000 1.014 51 S CB -0.271 62.948 63.200 0.030 0.000 0.836 51 S HN 0.781 nan 8.310 nan 0.000 0.466 52 W N 2.661 123.771 121.300 -0.316 0.000 2.443 52 W HA -0.117 4.514 4.660 -0.050 0.000 0.296 52 W C 2.185 178.578 176.519 -0.211 0.000 1.202 52 W CA 1.794 58.903 57.345 -0.393 0.000 1.312 52 W CB -0.816 28.256 29.460 -0.647 0.000 1.120 52 W HN 0.444 nan 8.180 nan 0.000 0.536 53 T N -1.919 112.607 114.554 -0.046 0.000 2.995 53 T HA -0.144 4.186 4.350 -0.033 0.000 0.269 53 T C 1.583 176.053 174.700 -0.383 0.000 1.091 53 T CA 1.360 63.372 62.100 -0.146 0.000 1.128 53 T CB -0.694 68.174 68.868 0.001 0.000 0.891 53 T HN 0.255 nan 8.240 nan 0.000 0.492 54 N N 0.167 118.563 118.700 -0.507 0.000 2.148 54 N HA 0.028 4.748 4.740 -0.033 0.000 0.186 54 N C 0.106 175.089 175.510 -0.878 0.000 1.031 54 N CA 0.857 53.405 53.050 -0.837 0.000 0.848 54 N CB 0.031 37.897 38.487 -1.035 0.000 1.005 54 N HN 0.393 nan 8.380 nan 0.000 0.427 55 F N 0.705 120.432 119.950 -0.372 0.000 2.730 55 F HA 0.234 4.688 4.527 -0.121 0.000 0.295 55 F C 1.956 177.476 175.800 -0.467 0.000 1.143 55 F CA -0.441 57.355 58.000 -0.339 0.000 1.367 55 F CB 0.017 38.869 39.000 -0.246 0.000 0.970 55 F HN 0.008 nan 8.300 nan 0.000 0.514 56 S N 0.548 115.960 115.700 -0.480 0.000 2.383 56 S HA -0.206 4.244 4.470 -0.033 0.000 0.229 56 S C 1.833 176.177 174.600 -0.427 0.000 1.030 56 S CA 0.981 58.782 58.200 -0.664 0.000 1.002 56 S CB -0.302 62.560 63.200 -0.563 0.000 0.829 56 S HN 0.496 nan 8.310 nan 0.000 0.467 57 R N 1.051 121.371 120.500 -0.300 0.000 2.334 57 R HA 0.288 4.608 4.340 -0.033 0.000 0.220 57 R C 0.432 176.663 176.300 -0.115 0.000 0.917 57 R CA 0.594 56.527 56.100 -0.279 0.000 1.073 57 R CB -0.131 29.930 30.300 -0.397 0.000 1.056 57 R HN 0.582 nan 8.270 nan 0.000 0.506 58 N N -0.733 117.931 118.700 -0.060 0.000 2.380 58 N HA 0.123 4.843 4.740 -0.033 0.000 0.227 58 N C 1.234 176.738 175.510 -0.010 0.000 1.139 58 N CA -0.087 52.999 53.050 0.061 0.000 0.843 58 N CB 0.314 38.955 38.487 0.257 0.000 1.327 58 N HN -0.037 nan 8.380 nan 0.000 0.470 59 I N 1.301 121.812 120.570 -0.098 0.000 2.226 59 I HA -0.200 3.950 4.170 -0.033 0.000 0.245 59 I C 2.387 178.484 176.117 -0.032 0.000 1.100 59 I CA 1.217 62.456 61.300 -0.102 0.000 1.374 59 I CB -0.309 37.571 38.000 -0.201 0.000 1.057 59 I HN 0.166 nan 8.210 nan 0.000 0.413 60 A N 0.749 123.541 122.820 -0.047 0.000 1.851 60 A HA -0.179 4.121 4.320 -0.033 0.000 0.216 60 A C 2.440 180.055 177.584 0.051 0.000 1.195 60 A CA 2.131 54.177 52.037 0.015 0.000 0.622 60 A CB -1.173 17.827 19.000 -0.000 0.000 0.831 60 A HN 0.214 nan 8.150 nan 0.000 0.444 61 V N 0.109 120.054 119.914 0.051 0.000 2.380 61 V HA -0.277 3.823 4.120 -0.033 0.000 0.251 61 V C 2.521 178.720 176.094 0.174 0.000 1.063 61 V CA 2.055 64.416 62.300 0.102 0.000 1.055 61 V CB -0.789 31.085 31.823 0.085 0.000 0.657 61 V HN 0.544 nan 8.190 nan 0.000 0.455 62 L N -0.171 121.131 121.223 0.132 0.000 2.217 62 L HA -0.022 4.298 4.340 -0.033 0.000 0.211 62 L C 2.553 179.587 176.870 0.273 0.000 1.107 62 L CA 1.077 56.042 54.840 0.209 0.000 0.783 62 L CB -0.591 41.512 42.059 0.074 0.000 0.919 62 L HN 0.350 nan 8.230 nan 0.000 0.442 63 A N 0.048 122.967 122.820 0.164 0.000 2.119 63 A HA -0.095 4.205 4.320 -0.033 0.000 0.217 63 A C 2.143 179.778 177.584 0.085 0.000 1.153 63 A CA 0.691 52.810 52.037 0.136 0.000 0.692 63 A CB -0.315 18.747 19.000 0.103 0.000 0.799 63 A HN 0.340 nan 8.150 nan 0.000 0.458 64 R N -1.399 119.142 120.500 0.069 0.000 2.323 64 R HA 0.035 4.355 4.340 -0.033 0.000 0.198 64 R C 0.610 176.689 176.300 -0.368 0.000 0.988 64 R CA 1.086 57.120 56.100 -0.110 0.000 1.041 64 R CB -0.152 30.080 30.300 -0.115 0.000 0.926 64 R HN 0.725 nan 8.270 nan 0.000 0.476 65 H N -2.236 116.776 119.070 -0.096 0.000 2.916 65 H HA 0.250 4.783 4.556 -0.038 0.000 0.229 65 H C -0.368 174.615 175.328 -0.575 0.000 0.917 65 H CA 0.090 55.914 56.048 -0.374 0.000 1.048 65 H CB 0.607 30.075 29.762 -0.490 0.000 1.417 65 H HN -0.097 nan 8.280 nan 0.000 0.445 66 F N -0.435 119.586 119.950 0.118 0.000 2.611 66 F HA 0.252 4.762 4.527 -0.027 0.000 0.324 66 F C 0.236 176.100 175.800 0.105 0.000 1.061 66 F CA -1.093 56.955 58.000 0.080 0.000 0.954 66 F CB 1.168 40.191 39.000 0.038 0.000 1.301 66 F HN 0.049 nan 8.300 nan 0.000 0.482 67 H N 1.840 121.024 119.070 0.190 0.000 3.157 67 H HA 0.355 4.901 4.556 -0.018 0.000 0.260 67 H C -1.019 174.347 175.328 0.064 0.000 1.232 67 H CA -0.404 55.699 56.048 0.092 0.000 1.488 67 H CB 0.272 30.060 29.762 0.043 0.000 1.548 67 H HN 0.300 nan 8.280 nan 0.000 0.487 68 V N 7.822 127.765 119.914 0.049 0.000 2.508 68 V HA 0.039 4.140 4.120 -0.033 0.000 0.281 68 V C 0.399 176.380 176.094 -0.188 0.000 1.041 68 V CA -0.093 62.151 62.300 -0.092 0.000 1.016 68 V CB 0.938 32.760 31.823 -0.002 0.000 0.984 68 V HN 0.670 nan 8.190 nan 0.000 0.478 69 L N 5.447 126.521 121.223 -0.249 0.000 2.401 69 L HA 0.581 4.901 4.340 -0.033 0.000 0.263 69 L C 0.282 177.070 176.870 -0.136 0.000 1.004 69 L CA -0.410 54.312 54.840 -0.197 0.000 0.881 69 L CB 1.383 43.230 42.059 -0.353 0.000 1.219 69 L HN 0.686 nan 8.230 nan 0.000 0.441 70 A N 3.871 126.675 122.820 -0.027 0.000 2.391 70 A HA 0.587 4.887 4.320 -0.033 0.000 0.316 70 A C -0.062 177.569 177.584 0.079 0.000 1.381 70 A CA -0.349 51.687 52.037 -0.002 0.000 0.998 70 A CB 0.303 19.320 19.000 0.029 0.000 1.147 70 A HN 0.375 nan 8.150 nan 0.000 0.545 71 V N 3.098 123.046 119.914 0.056 0.000 2.465 71 V HA 0.159 4.260 4.120 -0.033 0.000 0.279 71 V C -0.175 176.004 176.094 0.142 0.000 1.045 71 V CA -0.715 61.630 62.300 0.074 0.000 0.938 71 V CB 1.222 33.049 31.823 0.007 0.000 0.986 71 V HN 0.765 nan 8.190 nan 0.000 0.467 72 D N 3.654 124.116 120.400 0.104 0.000 2.348 72 D HA 0.265 4.885 4.640 -0.033 0.000 0.253 72 D C 0.237 176.710 176.300 0.289 0.000 1.161 72 D CA 0.178 54.260 54.000 0.136 0.000 0.876 72 D CB 0.752 41.656 40.800 0.172 0.000 1.160 72 D HN 0.562 nan 8.370 nan 0.000 0.459 73 Q N 2.832 122.950 119.800 0.531 0.000 2.306 73 Q HA 0.267 4.587 4.340 -0.033 0.000 0.241 73 Q C -2.043 174.228 176.000 0.452 0.000 0.948 73 Q CA -1.801 54.243 55.803 0.403 0.000 0.886 73 Q CB 0.670 29.637 28.738 0.382 0.000 1.227 73 Q HN 0.227 nan 8.270 nan 0.000 0.457 74 P HA -0.115 nan 4.420 nan 0.000 0.258 74 P C 0.388 178.005 177.300 0.528 0.000 1.187 74 P CA 1.222 64.478 63.100 0.261 0.000 0.767 74 P CB 0.162 31.792 31.700 -0.117 0.000 0.770 75 G N 1.931 110.958 108.800 0.379 0.000 2.255 75 G HA2 -0.172 3.768 3.960 -0.033 0.000 0.196 75 G HA3 -0.172 3.768 3.960 -0.033 0.000 0.196 75 G C -0.557 174.276 174.900 -0.112 0.000 0.998 75 G CA -0.491 44.706 45.100 0.162 0.000 0.656 75 G HN 0.446 nan 8.290 nan 0.000 0.490 76 Y N -0.123 120.329 120.300 0.253 0.000 2.536 76 Y HA 0.575 5.112 4.550 -0.021 0.000 0.347 76 Y C 1.328 177.301 175.900 0.122 0.000 1.000 76 Y CA 0.312 58.534 58.100 0.204 0.000 1.051 76 Y CB 1.673 40.348 38.460 0.358 0.000 1.259 76 Y HN 1.093 nan 8.280 nan 0.000 0.468 77 G N 1.057 109.968 108.800 0.185 0.000 2.602 77 G HA2 -0.378 3.562 3.960 -0.033 0.000 0.310 77 G HA3 -0.378 3.562 3.960 -0.033 0.000 0.310 77 G C 0.142 174.986 174.900 -0.094 0.000 1.183 77 G CA 0.889 46.017 45.100 0.048 0.000 0.979 77 G HN 0.857 nan 8.290 nan 0.000 0.545 78 H N 1.129 120.353 119.070 0.257 0.000 2.469 78 H HA 0.583 5.115 4.556 -0.041 0.000 0.286 78 H C 0.620 176.093 175.328 0.242 0.000 1.106 78 H CA 0.303 56.453 56.048 0.170 0.000 1.055 78 H CB 0.463 30.185 29.762 -0.067 0.000 1.618 78 H HN 0.373 nan 8.280 nan 0.000 0.559 79 S N 0.098 115.991 115.700 0.321 0.000 2.713 79 S HA 0.115 4.565 4.470 -0.033 0.000 0.283 79 S C -0.236 174.508 174.600 0.239 0.000 1.161 79 S CA -0.991 57.386 58.200 0.295 0.000 0.999 79 S CB 1.091 64.455 63.200 0.274 0.000 1.039 79 S HN 0.255 nan 8.310 nan 0.000 0.548 80 D N 2.265 122.797 120.400 0.220 0.000 2.451 80 D HA 0.065 4.685 4.640 -0.033 0.000 0.254 80 D C -0.166 176.258 176.300 0.206 0.000 1.204 80 D CA 0.491 54.607 54.000 0.193 0.000 0.896 80 D CB 0.263 41.172 40.800 0.182 0.000 1.136 80 D HN 0.310 nan 8.370 nan 0.000 0.499 81 K N 4.042 124.539 120.400 0.161 0.000 2.265 81 K HA 0.234 4.534 4.320 -0.033 0.000 0.242 81 K C 0.484 177.165 176.600 0.134 0.000 1.137 81 K CA -0.456 55.919 56.287 0.145 0.000 1.082 81 K CB 0.945 33.491 32.500 0.077 0.000 1.731 81 K HN 0.133 nan 8.250 nan 0.000 0.392 82 R N 0.294 120.905 120.500 0.185 0.000 2.801 82 R HA 0.099 4.419 4.340 -0.033 0.000 0.273 82 R C 1.119 177.463 176.300 0.073 0.000 1.080 82 R CA 0.113 56.293 56.100 0.132 0.000 1.197 82 R CB 0.320 30.714 30.300 0.157 0.000 1.109 82 R HN 0.544 nan 8.270 nan 0.000 0.535 83 A N 0.660 123.486 122.820 0.011 0.000 2.220 83 A HA 0.041 4.341 4.320 -0.033 0.000 0.211 83 A C -0.251 177.259 177.584 -0.124 0.000 1.176 83 A CA 0.405 52.415 52.037 -0.044 0.000 0.834 83 A CB -0.012 18.969 19.000 -0.032 0.000 0.868 83 A HN 0.771 nan 8.150 nan 0.000 0.488 84 E N -1.203 118.905 120.200 -0.154 0.000 2.412 84 E HA 0.613 4.943 4.350 -0.033 0.000 0.279 84 E C -0.992 175.404 176.600 -0.340 0.000 0.984 84 E CA -0.925 55.294 56.400 -0.303 0.000 0.788 84 E CB 0.962 30.546 29.700 -0.194 0.000 1.277 84 E HN 0.522 nan 8.360 nan 0.000 0.455 85 H N -0.940 117.987 119.070 -0.237 0.000 2.902 85 H HA 0.691 5.229 4.556 -0.029 0.000 0.297 85 H C -0.057 175.148 175.328 -0.206 0.000 1.406 85 H CA -0.866 54.946 56.048 -0.393 0.000 1.134 85 H CB 0.440 29.572 29.762 -1.050 0.000 1.833 85 H HN 0.742 nan 8.280 nan 0.000 0.527 86 G N -0.875 107.957 108.800 0.054 0.000 2.509 86 G HA2 0.214 4.154 3.960 -0.033 0.000 0.269 86 G HA3 0.214 4.154 3.960 -0.033 0.000 0.269 86 G C -0.550 174.495 174.900 0.243 0.000 1.416 86 G CA -0.767 44.404 45.100 0.119 0.000 1.052 86 G HN 0.695 nan 8.290 nan 0.000 0.542 87 Q N -0.338 119.591 119.800 0.216 0.000 2.398 87 Q HA -0.107 4.214 4.340 -0.033 0.000 0.329 87 Q C 0.835 177.020 176.000 0.309 0.000 1.079 87 Q CA 0.067 56.033 55.803 0.273 0.000 1.041 87 Q CB 0.193 29.051 28.738 0.201 0.000 1.084 87 Q HN 0.495 nan 8.270 nan 0.000 0.386 88 F N 5.651 125.744 119.950 0.238 0.000 2.186 88 F HA -0.206 4.295 4.527 -0.042 0.000 0.299 88 F C 1.222 177.134 175.800 0.187 0.000 1.090 88 F CA 1.820 59.935 58.000 0.191 0.000 1.307 88 F CB 0.250 39.358 39.000 0.181 0.000 1.019 88 F HN 0.669 nan 8.300 nan 0.000 0.489 89 N N 0.053 118.924 118.700 0.285 0.000 2.188 89 N HA -0.167 4.554 4.740 -0.033 0.000 0.184 89 N C 1.830 177.337 175.510 -0.004 0.000 1.018 89 N CA 1.200 54.329 53.050 0.131 0.000 0.858 89 N CB -0.298 38.307 38.487 0.198 0.000 0.989 89 N HN 0.233 nan 8.380 nan 0.000 0.426 90 R N -0.260 120.264 120.500 0.041 0.000 2.115 90 R HA -0.119 4.201 4.340 -0.033 0.000 0.226 90 R C 1.967 178.285 176.300 0.030 0.000 1.100 90 R CA 0.785 56.903 56.100 0.030 0.000 0.980 90 R CB -0.225 30.100 30.300 0.042 0.000 0.875 90 R HN 0.352 nan 8.270 nan 0.000 0.445 91 Y N 0.138 120.344 120.300 -0.157 0.000 2.263 91 Y HA 0.047 4.580 4.550 -0.028 0.000 0.292 91 Y C 1.874 177.605 175.900 -0.283 0.000 1.130 91 Y CA 1.218 59.194 58.100 -0.207 0.000 1.179 91 Y CB -0.350 37.937 38.460 -0.289 0.000 0.998 91 Y HN 0.119 nan 8.280 nan 0.000 0.532 92 A N 0.203 122.648 122.820 -0.625 0.000 2.067 92 A HA 0.180 4.480 4.320 -0.033 0.000 0.217 92 A C 2.253 179.681 177.584 -0.259 0.000 1.156 92 A CA 1.085 52.763 52.037 -0.599 0.000 0.683 92 A CB -1.095 17.535 19.000 -0.615 0.000 0.808 92 A HN 0.566 nan 8.150 nan 0.000 0.455 93 A N -0.938 121.826 122.820 -0.094 0.000 2.072 93 A HA 0.171 4.471 4.320 -0.033 0.000 0.216 93 A C 2.076 179.806 177.584 0.243 0.000 1.156 93 A CA 1.144 53.270 52.037 0.149 0.000 0.701 93 A CB -0.361 18.778 19.000 0.233 0.000 0.816 93 A HN 0.479 nan 8.150 nan 0.000 0.458 94 M N -0.790 118.864 119.600 0.090 0.000 2.236 94 M HA -0.010 4.451 4.480 -0.033 0.000 0.266 94 M C 2.448 178.721 176.300 -0.044 0.000 1.070 94 M CA 1.140 56.483 55.300 0.072 0.000 1.137 94 M CB -0.164 32.473 32.600 0.062 0.000 1.378 94 M HN 0.453 nan 8.290 nan 0.000 0.426 95 A N 0.040 122.777 122.820 -0.138 0.000 1.933 95 A HA -0.143 4.158 4.320 -0.033 0.000 0.218 95 A C 2.016 179.541 177.584 -0.098 0.000 1.175 95 A CA 1.311 53.263 52.037 -0.142 0.000 0.628 95 A CB -0.613 18.241 19.000 -0.245 0.000 0.814 95 A HN 0.438 nan 8.150 nan 0.000 0.444 96 L N -0.534 120.616 121.223 -0.122 0.000 2.209 96 L HA 0.056 4.376 4.340 -0.033 0.000 0.207 96 L C 2.190 178.966 176.870 -0.156 0.000 1.094 96 L CA 2.127 56.862 54.840 -0.175 0.000 0.790 96 L CB -0.280 41.552 42.059 -0.377 0.000 0.932 96 L HN 0.359 nan 8.230 nan 0.000 0.447 97 K N -0.464 119.873 120.400 -0.105 0.000 2.283 97 K HA -0.024 4.276 4.320 -0.033 0.000 0.202 97 K C 1.827 178.381 176.600 -0.076 0.000 1.048 97 K CA 1.442 57.623 56.287 -0.178 0.000 0.948 97 K CB -0.544 31.553 32.500 -0.673 0.000 0.742 97 K HN 0.315 nan 8.250 nan 0.000 0.458 98 G N 0.260 109.031 108.800 -0.048 0.000 2.453 98 G HA2 -0.120 3.820 3.960 -0.033 0.000 0.215 98 G HA3 -0.120 3.820 3.960 -0.033 0.000 0.215 98 G C 1.243 176.164 174.900 0.035 0.000 1.147 98 G CA 0.444 45.537 45.100 -0.011 0.000 0.802 98 G HN 0.314 nan 8.290 nan 0.000 0.535 99 L N -0.539 120.715 121.223 0.051 0.000 2.313 99 L HA 0.380 4.700 4.340 -0.033 0.000 0.214 99 L C 2.222 179.144 176.870 0.087 0.000 1.119 99 L CA 0.925 55.787 54.840 0.038 0.000 0.809 99 L CB -0.443 41.604 42.059 -0.021 0.000 0.933 99 L HN 0.240 nan 8.230 nan 0.000 0.449 100 F N -0.357 119.532 119.950 -0.102 0.000 2.149 100 F HA -0.156 4.344 4.527 -0.044 0.000 0.294 100 F C 2.156 177.928 175.800 -0.047 0.000 1.095 100 F CA 1.045 59.003 58.000 -0.070 0.000 1.276 100 F CB -0.006 38.992 39.000 -0.002 0.000 1.023 100 F HN 0.111 nan 8.300 nan 0.000 0.480 101 D N -0.369 120.118 120.400 0.145 0.000 2.224 101 D HA -0.184 4.436 4.640 -0.033 0.000 0.205 101 D C 1.921 178.238 176.300 0.028 0.000 0.965 101 D CA 0.808 54.847 54.000 0.064 0.000 0.852 101 D CB -0.401 40.421 40.800 0.037 0.000 0.947 101 D HN 0.359 nan 8.370 nan 0.000 0.494 102 Q N -0.126 119.689 119.800 0.025 0.000 2.297 102 Q HA 0.029 4.349 4.340 -0.033 0.000 0.204 102 Q C 1.345 177.345 176.000 0.000 0.000 0.962 102 Q CA 0.564 56.377 55.803 0.017 0.000 0.879 102 Q CB 0.218 28.973 28.738 0.029 0.000 0.947 102 Q HN 0.248 nan 8.270 nan 0.000 0.462 103 L N -0.676 120.525 121.223 -0.036 0.000 2.910 103 L HA 0.348 4.668 4.340 -0.033 0.000 0.252 103 L C 0.790 177.617 176.870 -0.071 0.000 1.195 103 L CA 0.040 54.844 54.840 -0.060 0.000 1.003 103 L CB 0.506 42.492 42.059 -0.122 0.000 1.328 103 L HN 0.291 nan 8.230 nan 0.000 0.540 104 G N 1.295 110.067 108.800 -0.046 0.000 2.416 104 G HA2 -0.287 3.653 3.960 -0.033 0.000 0.301 104 G HA3 -0.287 3.653 3.960 -0.033 0.000 0.301 104 G C 0.110 174.967 174.900 -0.072 0.000 0.985 104 G CA 0.052 45.130 45.100 -0.037 0.000 0.934 104 G HN 0.139 nan 8.290 nan 0.000 0.513 105 L N -0.197 120.931 121.223 -0.158 0.000 2.452 105 L HA 0.590 4.911 4.340 -0.033 0.000 0.267 105 L C 1.580 178.393 176.870 -0.094 0.000 1.188 105 L CA 0.990 55.669 54.840 -0.268 0.000 0.821 105 L CB 0.633 42.216 42.059 -0.794 0.000 1.102 105 L HN 0.200 nan 8.230 nan 0.000 0.470 106 G N 2.392 111.162 108.800 -0.049 0.000 3.226 106 G HA2 0.191 4.132 3.960 -0.033 0.000 0.190 106 G HA3 0.191 4.132 3.960 -0.033 0.000 0.190 106 G C -0.182 174.803 174.900 0.141 0.000 1.988 106 G CA -0.283 44.846 45.100 0.048 0.000 0.859 106 G HN 0.496 nan 8.290 nan 0.000 0.631 107 R N -0.230 120.342 120.500 0.120 0.000 2.295 107 R HA 0.566 4.887 4.340 -0.033 0.000 0.324 107 R C -1.660 174.725 176.300 0.141 0.000 0.968 107 R CA -0.222 55.976 56.100 0.163 0.000 0.837 107 R CB 1.446 31.809 30.300 0.105 0.000 1.133 107 R HN 0.181 nan 8.270 nan 0.000 0.450 108 V N 6.186 126.228 119.914 0.212 0.000 2.823 108 V HA 0.534 4.634 4.120 -0.033 0.000 0.312 108 V C -2.169 174.003 176.094 0.130 0.000 1.072 108 V CA -2.112 60.269 62.300 0.134 0.000 0.937 108 V CB 2.140 34.023 31.823 0.100 0.000 1.013 108 V HN 0.813 nan 8.190 nan 0.000 0.430 109 P HA 0.437 nan 4.420 nan 0.000 0.276 109 P C -1.387 175.914 177.300 0.001 0.000 1.244 109 P CA -0.256 62.858 63.100 0.025 0.000 0.801 109 P CB 1.257 32.927 31.700 -0.050 0.000 1.006 110 L N 1.263 122.494 121.223 0.014 0.000 2.408 110 L HA 0.501 4.822 4.340 -0.033 0.000 0.268 110 L C -0.505 176.348 176.870 -0.028 0.000 0.986 110 L CA -1.021 53.808 54.840 -0.018 0.000 0.820 110 L CB 2.478 44.548 42.059 0.019 0.000 1.303 110 L HN 0.049 nan 8.230 nan 0.000 0.411 111 V N 1.548 121.415 119.914 -0.077 0.000 2.487 111 V HA 0.896 4.996 4.120 -0.033 0.000 0.298 111 V C 0.032 176.115 176.094 -0.019 0.000 1.028 111 V CA -0.391 61.879 62.300 -0.050 0.000 0.860 111 V CB 1.735 33.487 31.823 -0.119 0.000 0.991 111 V HN 0.881 nan 8.190 nan 0.000 0.427 112 G N 4.012 112.839 108.800 0.045 0.000 2.728 112 G HA2 0.441 4.381 3.960 -0.033 0.000 0.294 112 G HA3 0.441 4.381 3.960 -0.033 0.000 0.294 112 G C -1.218 173.690 174.900 0.013 0.000 1.398 112 G CA -0.781 44.362 45.100 0.072 0.000 1.183 112 G HN 0.656 nan 8.290 nan 0.000 0.578 113 N N 1.161 119.847 118.700 -0.023 0.000 2.495 113 N HA 0.633 5.354 4.740 -0.033 0.000 0.280 113 N C 0.838 176.255 175.510 -0.156 0.000 1.168 113 N CA 0.377 53.331 53.050 -0.160 0.000 0.978 113 N CB 1.632 39.949 38.487 -0.284 0.000 1.191 113 N HN 0.911 nan 8.380 nan 0.000 0.497 114 S N 0.086 115.697 115.700 -0.148 0.000 4.110 114 S HA -0.324 4.126 4.470 -0.033 0.000 0.573 114 S C 1.048 175.646 174.600 -0.004 0.000 1.936 114 S CA 1.241 59.429 58.200 -0.020 0.000 4.227 114 S CB -1.399 61.816 63.200 0.025 0.000 0.327 114 S HN 0.711 nan 8.310 nan 0.000 0.532 115 L N 2.643 123.855 121.223 -0.019 0.000 2.079 115 L HA 0.119 4.439 4.340 -0.033 0.000 0.210 115 L C 2.555 179.415 176.870 -0.017 0.000 1.081 115 L CA 3.001 57.835 54.840 -0.011 0.000 0.752 115 L CB -1.398 40.595 42.059 -0.110 0.000 0.896 115 L HN 0.732 nan 8.230 nan 0.000 0.433 116 G N -1.374 107.360 108.800 -0.111 0.000 2.418 116 G HA2 -0.221 3.719 3.960 -0.033 0.000 0.217 116 G HA3 -0.221 3.719 3.960 -0.033 0.000 0.217 116 G C 1.529 176.426 174.900 -0.006 0.000 1.158 116 G CA 0.600 45.655 45.100 -0.074 0.000 0.771 116 G HN 0.576 nan 8.290 nan 0.000 0.545 117 G N 0.756 109.550 108.800 -0.010 0.000 2.418 117 G HA2 0.071 4.011 3.960 -0.033 0.000 0.217 117 G HA3 0.071 4.011 3.960 -0.033 0.000 0.217 117 G C 1.778 176.707 174.900 0.048 0.000 1.158 117 G CA 1.334 46.439 45.100 0.009 0.000 0.771 117 G HN 0.577 nan 8.290 nan 0.000 0.545 118 G N 0.195 109.036 108.800 0.068 0.000 2.418 118 G HA2 -0.146 3.795 3.960 -0.033 0.000 0.217 118 G HA3 -0.146 3.795 3.960 -0.033 0.000 0.217 118 G C 1.840 176.805 174.900 0.109 0.000 1.158 118 G CA 1.737 46.901 45.100 0.106 0.000 0.771 118 G HN 0.378 nan 8.290 nan 0.000 0.545 119 T N 1.634 116.251 114.554 0.105 0.000 2.708 119 T HA 0.012 4.343 4.350 -0.033 0.000 0.266 119 T C 2.839 177.584 174.700 0.076 0.000 1.037 119 T CA 1.563 63.715 62.100 0.087 0.000 1.146 119 T CB -0.410 68.494 68.868 0.061 0.000 0.865 119 T HN 0.373 nan 8.240 nan 0.000 0.435 120 A N 1.119 123.973 122.820 0.057 0.000 1.865 120 A HA -0.089 4.212 4.320 -0.033 0.000 0.217 120 A C 2.598 180.255 177.584 0.122 0.000 1.191 120 A CA 1.659 53.739 52.037 0.071 0.000 0.623 120 A CB -1.171 17.855 19.000 0.042 0.000 0.826 120 A HN 0.345 nan 8.150 nan 0.000 0.444 121 V N 0.058 120.025 119.914 0.089 0.000 2.332 121 V HA -0.282 3.818 4.120 -0.033 0.000 0.248 121 V C 2.694 178.815 176.094 0.046 0.000 1.055 121 V CA 2.525 64.868 62.300 0.072 0.000 1.038 121 V CB -0.860 31.006 31.823 0.073 0.000 0.651 121 V HN 0.664 nan 8.190 nan 0.000 0.450 122 R N -0.160 120.373 120.500 0.054 0.000 2.092 122 R HA -0.134 4.186 4.340 -0.033 0.000 0.231 122 R C 2.064 178.341 176.300 -0.038 0.000 1.119 122 R CA 1.693 57.795 56.100 0.003 0.000 0.970 122 R CB -0.771 29.547 30.300 0.030 0.000 0.864 122 R HN 0.469 nan 8.270 nan 0.000 0.440 123 F N 0.634 120.525 119.950 -0.098 0.000 2.102 123 F HA -0.075 4.444 4.527 -0.014 0.000 0.298 123 F C 1.985 177.715 175.800 -0.117 0.000 1.105 123 F CA 1.760 59.706 58.000 -0.090 0.000 1.239 123 F CB -0.689 38.277 39.000 -0.057 0.000 0.991 123 F HN 0.121 nan 8.300 nan 0.000 0.474 124 A N 0.150 122.995 122.820 0.042 0.000 2.076 124 A HA -0.133 4.167 4.320 -0.033 0.000 0.220 124 A C 2.175 179.657 177.584 -0.170 0.000 1.160 124 A CA 1.853 53.861 52.037 -0.049 0.000 0.653 124 A CB -1.024 18.011 19.000 0.058 0.000 0.801 124 A HN 0.550 nan 8.150 nan 0.000 0.455 125 L N -1.539 119.565 121.223 -0.199 0.000 2.354 125 L HA 0.024 4.344 4.340 -0.033 0.000 0.212 125 L C 1.659 178.321 176.870 -0.347 0.000 1.091 125 L CA 0.588 55.291 54.840 -0.228 0.000 0.828 125 L CB -0.105 41.848 42.059 -0.177 0.000 0.973 125 L HN 0.178 nan 8.230 nan 0.000 0.461 126 D N -0.721 119.353 120.400 -0.544 0.000 2.162 126 D HA -0.045 4.575 4.640 -0.033 0.000 0.205 126 D C -0.134 175.552 176.300 -1.025 0.000 0.964 126 D CA 1.197 54.675 54.000 -0.869 0.000 0.847 126 D CB 0.246 40.312 40.800 -1.224 0.000 0.988 126 D HN 0.145 nan 8.370 nan 0.000 0.480 127 Y N -0.671 119.304 120.300 -0.542 0.000 2.805 127 Y HA 0.340 4.868 4.550 -0.036 0.000 0.339 127 Y C -1.875 173.718 175.900 -0.511 0.000 1.012 127 Y CA -2.492 55.241 58.100 -0.611 0.000 1.262 127 Y CB 1.630 39.487 38.460 -1.005 0.000 1.100 127 Y HN -0.105 nan 8.280 nan 0.000 0.559 128 P HA -0.085 nan 4.420 nan 0.000 0.217 128 P C 1.490 178.750 177.300 -0.066 0.000 1.154 128 P CA 1.727 64.745 63.100 -0.138 0.000 0.841 128 P CB 0.463 32.093 31.700 -0.116 0.000 0.788 129 A N -0.118 122.678 122.820 -0.041 0.000 2.125 129 A HA -0.143 4.158 4.320 -0.033 0.000 0.219 129 A C 1.864 179.478 177.584 0.050 0.000 1.156 129 A CA 1.262 53.303 52.037 0.006 0.000 0.671 129 A CB -0.690 18.316 19.000 0.011 0.000 0.794 129 A HN 0.027 nan 8.150 nan 0.000 0.459 130 R N -0.680 119.841 120.500 0.034 0.000 2.312 130 R HA 0.372 4.693 4.340 -0.033 0.000 0.205 130 R C 0.404 176.892 176.300 0.313 0.000 0.904 130 R CA 0.797 57.008 56.100 0.185 0.000 1.052 130 R CB -0.611 29.782 30.300 0.153 0.000 1.014 130 R HN 0.410 nan 8.270 nan 0.000 0.503 131 A N 0.221 123.147 122.820 0.177 0.000 2.355 131 A HA 0.778 5.079 4.320 -0.033 0.000 0.324 131 A C 0.113 177.781 177.584 0.139 0.000 1.117 131 A CA -0.204 51.971 52.037 0.230 0.000 0.785 131 A CB 1.643 20.787 19.000 0.239 0.000 1.254 131 A HN 0.206 nan 8.150 nan 0.000 0.453 132 G N -0.042 108.839 108.800 0.135 0.000 3.212 132 G HA2 0.531 4.472 3.960 -0.033 0.000 0.188 132 G HA3 0.531 4.472 3.960 -0.033 0.000 0.188 132 G C -0.451 174.506 174.900 0.095 0.000 1.254 132 G CA -1.040 44.113 45.100 0.089 0.000 0.957 132 G HN 0.843 nan 8.290 nan 0.000 0.596 133 R N -0.508 120.036 120.500 0.074 0.000 2.478 133 R HA 0.052 4.372 4.340 -0.033 0.000 0.281 133 R C -0.577 175.842 176.300 0.198 0.000 0.939 133 R CA 0.651 56.839 56.100 0.146 0.000 1.120 133 R CB -0.202 30.116 30.300 0.030 0.000 0.885 133 R HN 0.217 nan 8.270 nan 0.000 0.415 134 L N 2.976 124.355 121.223 0.260 0.000 2.365 134 L HA 0.495 4.816 4.340 -0.033 0.000 0.273 134 L C -0.656 176.275 176.870 0.103 0.000 1.000 134 L CA -1.105 53.828 54.840 0.154 0.000 0.819 134 L CB 2.172 44.300 42.059 0.115 0.000 1.284 134 L HN 0.290 nan 8.230 nan 0.000 0.418 135 V N 4.733 124.675 119.914 0.046 0.000 2.349 135 V HA 0.418 4.518 4.120 -0.033 0.000 0.284 135 V C -0.235 175.878 176.094 0.032 0.000 1.014 135 V CA -0.312 61.980 62.300 -0.013 0.000 0.826 135 V CB 1.572 33.395 31.823 -0.000 0.000 1.009 135 V HN 0.491 nan 8.190 nan 0.000 0.431 136 L N 6.002 127.232 121.223 0.012 0.000 2.305 136 L HA 0.664 4.984 4.340 -0.033 0.000 0.284 136 L C -0.517 176.313 176.870 -0.066 0.000 1.013 136 L CA -0.588 54.246 54.840 -0.010 0.000 0.819 136 L CB 1.670 43.733 42.059 0.007 0.000 1.227 136 L HN 0.504 nan 8.230 nan 0.000 0.417 137 M N 2.601 122.121 119.600 -0.134 0.000 2.066 137 M HA 0.430 4.890 4.480 -0.033 0.000 0.340 137 M C 0.793 176.814 176.300 -0.465 0.000 1.053 137 M CA -0.222 54.932 55.300 -0.243 0.000 0.983 137 M CB 1.340 33.794 32.600 -0.243 0.000 1.520 137 M HN 0.692 nan 8.290 nan 0.000 0.428 138 G N 3.667 111.915 108.800 -0.919 0.000 2.386 138 G HA2 -0.170 3.771 3.960 -0.033 0.000 0.295 138 G HA3 -0.170 3.771 3.960 -0.033 0.000 0.295 138 G C -2.674 171.839 174.900 -0.645 0.000 0.979 138 G CA -0.754 43.539 45.100 -1.344 0.000 1.193 138 G HN 0.425 nan 8.290 nan 0.000 0.508 139 P HA 0.459 nan 4.420 nan 0.000 0.281 139 P C 0.795 178.119 177.300 0.040 0.000 1.249 139 P CA 0.318 63.332 63.100 -0.144 0.000 0.810 139 P CB 1.274 32.932 31.700 -0.070 0.000 1.008 140 G N -0.406 108.445 108.800 0.085 0.000 2.522 140 G HA2 0.455 4.396 3.960 -0.033 0.000 0.304 140 G HA3 0.455 4.396 3.960 -0.033 0.000 0.304 140 G C 0.830 175.829 174.900 0.165 0.000 1.210 140 G CA -0.143 45.040 45.100 0.138 0.000 0.960 140 G HN 0.726 nan 8.290 nan 0.000 0.497 141 G N -0.235 108.679 108.800 0.190 0.000 3.078 141 G HA2 -0.338 3.603 3.960 -0.033 0.000 0.227 141 G HA3 -0.338 3.603 3.960 -0.033 0.000 0.227 141 G C 1.487 176.549 174.900 0.269 0.000 1.306 141 G CA 1.322 46.548 45.100 0.210 0.000 0.841 141 G HN 1.677 nan 8.290 nan 0.000 0.530 142 L N 1.534 122.905 121.223 0.247 0.000 2.567 142 L HA 0.563 4.884 4.340 -0.033 0.000 0.225 142 L C 1.223 178.289 176.870 0.327 0.000 1.119 142 L CA 0.959 55.967 54.840 0.279 0.000 0.871 142 L CB 0.056 42.241 42.059 0.211 0.000 1.036 142 L HN 0.477 nan 8.230 nan 0.000 0.459 143 S N 0.899 116.785 115.700 0.310 0.000 2.565 143 S HA 0.536 4.986 4.470 -0.033 0.000 0.274 143 S C -0.317 174.365 174.600 0.136 0.000 1.309 143 S CA -0.574 57.789 58.200 0.271 0.000 1.043 143 S CB 1.995 65.416 63.200 0.368 0.000 0.939 143 S HN 0.343 nan 8.310 nan 0.000 0.504 144 I N 1.779 122.330 120.570 -0.032 0.000 2.563 144 I HA 0.255 4.405 4.170 -0.033 0.000 0.285 144 I C -1.511 174.486 176.117 -0.201 0.000 1.123 144 I CA -0.771 60.382 61.300 -0.246 0.000 1.059 144 I CB 1.271 38.828 38.000 -0.738 0.000 1.229 144 I HN 0.553 nan 8.210 nan 0.000 0.442 145 N N 8.645 127.264 118.700 -0.135 0.000 2.406 145 N HA 0.159 4.879 4.740 -0.033 0.000 0.269 145 N C 1.046 176.448 175.510 -0.180 0.000 1.210 145 N CA -0.023 52.966 53.050 -0.103 0.000 0.966 145 N CB 1.147 39.612 38.487 -0.038 0.000 1.293 145 N HN 0.696 nan 8.380 nan 0.000 0.491 146 L N 0.301 121.371 121.223 -0.255 0.000 2.275 146 L HA -0.077 4.243 4.340 -0.033 0.000 0.215 146 L C 0.779 177.255 176.870 -0.657 0.000 1.119 146 L CA 1.266 55.812 54.840 -0.489 0.000 0.790 146 L CB -0.172 41.517 42.059 -0.618 0.000 0.919 146 L HN 0.376 nan 8.230 nan 0.000 0.443 147 F N -0.865 119.030 119.950 -0.091 0.000 2.667 147 F HA 0.316 4.823 4.527 -0.034 0.000 0.288 147 F C 1.422 177.187 175.800 -0.058 0.000 1.086 147 F CA -0.414 57.544 58.000 -0.071 0.000 1.297 147 F CB -0.125 38.834 39.000 -0.068 0.000 1.059 147 F HN -0.225 nan 8.300 nan 0.000 0.624 148 A N 2.063 124.943 122.820 0.101 0.000 2.409 148 A HA 0.450 4.751 4.320 -0.033 0.000 0.267 148 A C -2.396 175.194 177.584 0.010 0.000 1.127 148 A CA -1.221 50.846 52.037 0.050 0.000 0.795 148 A CB -0.616 18.407 19.000 0.038 0.000 1.061 148 A HN -0.070 nan 8.150 nan 0.000 0.502 149 P HA 0.147 nan 4.420 nan 0.000 0.271 149 P C -0.714 176.581 177.300 -0.009 0.000 1.220 149 P CA 0.166 63.263 63.100 -0.005 0.000 0.768 149 P CB 0.701 32.402 31.700 0.002 0.000 0.848 150 D N 3.625 124.014 120.400 -0.018 0.000 2.193 150 D HA 0.277 4.897 4.640 -0.033 0.000 0.249 150 D C -1.723 174.568 176.300 -0.014 0.000 1.034 150 D CA -0.978 53.011 54.000 -0.018 0.000 0.902 150 D CB 0.655 41.439 40.800 -0.027 0.000 1.182 150 D HN 0.324 nan 8.370 nan 0.000 0.436 151 P HA 0.119 nan 4.420 nan 0.000 0.278 151 P C 0.008 177.309 177.300 0.002 0.000 1.238 151 P CA -0.399 62.697 63.100 -0.008 0.000 0.794 151 P CB 0.668 32.366 31.700 -0.004 0.000 0.955 152 T N -2.071 112.484 114.554 0.002 0.000 2.748 152 T HA -0.005 4.326 4.350 -0.033 0.000 0.304 152 T C 1.211 175.918 174.700 0.011 0.000 1.041 152 T CA -0.301 61.802 62.100 0.005 0.000 1.033 152 T CB 0.807 69.675 68.868 0.001 0.000 0.995 152 T HN 0.618 nan 8.240 nan 0.000 0.536 153 E N 0.552 120.756 120.200 0.007 0.000 2.153 153 E HA -0.092 4.238 4.350 -0.033 0.000 0.194 153 E C 2.133 178.744 176.600 0.019 0.000 0.988 153 E CA 1.208 57.614 56.400 0.010 0.000 0.811 153 E CB -0.900 28.800 29.700 -0.001 0.000 0.746 153 E HN 0.893 nan 8.360 nan 0.000 0.466 154 G N 0.252 109.054 108.800 0.003 0.000 2.430 154 G HA2 -0.126 3.814 3.960 -0.033 0.000 0.216 154 G HA3 -0.126 3.814 3.960 -0.033 0.000 0.216 154 G C 1.578 176.547 174.900 0.114 0.000 1.146 154 G CA 0.481 45.592 45.100 0.018 0.000 0.793 154 G HN 0.213 nan 8.290 nan 0.000 0.537 155 V N 0.515 120.474 119.914 0.074 0.000 2.667 155 V HA -0.055 4.045 4.120 -0.033 0.000 0.252 155 V C 2.660 178.813 176.094 0.097 0.000 1.065 155 V CA 1.550 63.904 62.300 0.090 0.000 1.083 155 V CB -0.149 31.698 31.823 0.039 0.000 0.692 155 V HN 0.324 nan 8.190 nan 0.000 0.468 156 K N -0.254 120.195 120.400 0.080 0.000 2.103 156 K HA -0.063 4.237 4.320 -0.033 0.000 0.204 156 K C 2.361 179.026 176.600 0.109 0.000 1.052 156 K CA 0.748 57.082 56.287 0.078 0.000 0.945 156 K CB -0.151 32.381 32.500 0.053 0.000 0.722 156 K HN 0.303 nan 8.250 nan 0.000 0.443 157 R N 0.781 121.368 120.500 0.145 0.000 2.092 157 R HA -0.082 4.238 4.340 -0.033 0.000 0.231 157 R C 2.268 178.700 176.300 0.220 0.000 1.119 157 R CA 0.758 56.975 56.100 0.194 0.000 0.970 157 R CB -0.606 29.847 30.300 0.254 0.000 0.864 157 R HN 0.154 nan 8.270 nan 0.000 0.440 158 L N 0.844 122.192 121.223 0.207 0.000 2.044 158 L HA -0.016 4.304 4.340 -0.033 0.000 0.205 158 L C 2.079 179.020 176.870 0.120 0.000 1.075 158 L CA 1.690 56.562 54.840 0.052 0.000 0.747 158 L CB -0.700 41.381 42.059 0.035 0.000 0.903 158 L HN -0.021 nan 8.230 nan 0.000 0.435 159 S N -0.522 115.254 115.700 0.127 0.000 2.400 159 S HA -0.260 4.190 4.470 -0.033 0.000 0.232 159 S C 1.994 176.657 174.600 0.105 0.000 1.025 159 S CA 1.633 59.904 58.200 0.118 0.000 0.993 159 S CB -0.302 62.959 63.200 0.102 0.000 0.808 159 S HN 0.398 nan 8.310 nan 0.000 0.478 160 K N 0.017 120.488 120.400 0.119 0.000 2.148 160 K HA -0.032 4.268 4.320 -0.033 0.000 0.204 160 K C 1.776 178.446 176.600 0.118 0.000 1.050 160 K CA 1.004 57.353 56.287 0.103 0.000 0.942 160 K CB -0.185 32.380 32.500 0.110 0.000 0.724 160 K HN 0.377 nan 8.250 nan 0.000 0.446 161 F N 0.742 120.699 119.950 0.012 0.000 2.259 161 F HA -0.072 4.437 4.527 -0.030 0.000 0.298 161 F C 1.843 177.647 175.800 0.006 0.000 1.088 161 F CA 1.109 59.112 58.000 0.005 0.000 1.358 161 F CB -0.000 38.981 39.000 -0.032 0.000 1.040 161 F HN -0.061 nan 8.300 nan 0.000 0.505 162 S N -0.275 115.439 115.700 0.024 0.000 2.383 162 S HA -0.137 4.313 4.470 -0.033 0.000 0.227 162 S C 2.129 176.657 174.600 -0.120 0.000 1.026 162 S CA 1.265 59.430 58.200 -0.058 0.000 0.981 162 S CB -0.534 62.691 63.200 0.042 0.000 0.818 162 S HN 0.259 nan 8.310 nan 0.000 0.472 163 V N 0.657 120.528 119.914 -0.071 0.000 2.591 163 V HA 0.213 4.314 4.120 -0.033 0.000 0.249 163 V C 0.882 176.916 176.094 -0.099 0.000 1.053 163 V CA 1.269 63.532 62.300 -0.062 0.000 1.068 163 V CB -0.169 31.642 31.823 -0.019 0.000 0.689 163 V HN 0.491 nan 8.190 nan 0.000 0.462 164 A N 0.961 123.694 122.820 -0.144 0.000 3.007 164 A HA 0.553 4.853 4.320 -0.033 0.000 0.314 164 A C -2.810 174.605 177.584 -0.282 0.000 1.153 164 A CA -0.887 51.061 52.037 -0.147 0.000 0.780 164 A CB 0.710 19.673 19.000 -0.061 0.000 1.258 164 A HN 0.167 nan 8.150 nan 0.000 0.460 165 P HA 0.148 nan 4.420 nan 0.000 0.225 165 P C 0.385 177.590 177.300 -0.158 0.000 1.813 165 P CA 0.424 62.965 63.100 -0.932 0.000 1.013 165 P CB -0.260 30.927 31.700 -0.854 0.000 1.961 166 T N -1.825 112.728 114.554 -0.002 0.000 2.897 166 T HA 0.323 4.654 4.350 -0.033 0.000 0.278 166 T C 1.305 175.934 174.700 -0.118 0.000 0.981 166 T CA -0.830 61.288 62.100 0.029 0.000 0.973 166 T CB 1.773 70.634 68.868 -0.012 0.000 1.092 166 T HN 0.062 nan 8.240 nan 0.000 0.543 167 R N -0.193 119.975 120.500 -0.552 0.000 2.153 167 R HA -0.019 4.301 4.340 -0.033 0.000 0.218 167 R C 1.860 178.000 176.300 -0.268 0.000 1.072 167 R CA 1.054 56.672 56.100 -0.804 0.000 0.990 167 R CB -0.147 29.680 30.300 -0.789 0.000 0.889 167 R HN 0.763 nan 8.270 nan 0.000 0.452 168 E N 0.120 120.239 120.200 -0.134 0.000 2.107 168 E HA -0.083 4.248 4.350 -0.033 0.000 0.191 168 E C 1.505 178.118 176.600 0.022 0.000 0.982 168 E CA 0.983 57.354 56.400 -0.047 0.000 0.809 168 E CB 0.039 29.722 29.700 -0.029 0.000 0.756 168 E HN 0.253 nan 8.360 nan 0.000 0.459 169 N N 0.002 118.758 118.700 0.093 0.000 2.331 169 N HA -0.088 4.632 4.740 -0.033 0.000 0.180 169 N C 1.451 177.101 175.510 0.233 0.000 1.019 169 N CA 0.402 53.571 53.050 0.198 0.000 0.881 169 N CB 0.006 38.660 38.487 0.277 0.000 0.972 169 N HN 0.111 nan 8.380 nan 0.000 0.435 170 L N 1.286 122.607 121.223 0.163 0.000 2.131 170 L HA 0.065 4.385 4.340 -0.033 0.000 0.206 170 L C 2.034 178.927 176.870 0.039 0.000 1.087 170 L CA 1.550 56.352 54.840 -0.064 0.000 0.767 170 L CB -0.524 41.436 42.059 -0.165 0.000 0.917 170 L HN 0.113 nan 8.230 nan 0.000 0.441 171 E N -0.547 119.660 120.200 0.011 0.000 2.077 171 E HA -0.218 4.113 4.350 -0.033 0.000 0.193 171 E C 2.108 178.708 176.600 0.000 0.000 0.989 171 E CA 1.048 57.446 56.400 -0.002 0.000 0.800 171 E CB -0.092 29.591 29.700 -0.028 0.000 0.746 171 E HN 0.587 nan 8.360 nan 0.000 0.452 172 A N 0.587 123.425 122.820 0.029 0.000 1.940 172 A HA -0.204 4.096 4.320 -0.033 0.000 0.219 172 A C 1.950 179.556 177.584 0.038 0.000 1.176 172 A CA 1.389 53.442 52.037 0.027 0.000 0.631 172 A CB -0.805 18.227 19.000 0.054 0.000 0.814 172 A HN 0.524 nan 8.150 nan 0.000 0.446 173 F N 0.151 120.068 119.950 -0.055 0.000 2.206 173 F HA 0.006 4.510 4.527 -0.038 0.000 0.298 173 F C 1.716 177.450 175.800 -0.110 0.000 1.090 173 F CA 1.371 59.331 58.000 -0.068 0.000 1.323 173 F CB -0.146 38.809 39.000 -0.076 0.000 1.028 173 F HN 0.116 nan 8.300 nan 0.000 0.492 174 L N 0.073 121.169 121.223 -0.212 0.000 2.156 174 L HA -0.060 4.260 4.340 -0.033 0.000 0.208 174 L C 2.474 179.082 176.870 -0.438 0.000 1.095 174 L CA 0.889 55.498 54.840 -0.385 0.000 0.770 174 L CB -0.512 41.476 42.059 -0.118 0.000 0.914 174 L HN 0.017 nan 8.230 nan 0.000 0.439 175 R N -0.895 119.436 120.500 -0.281 0.000 2.148 175 R HA -0.074 4.246 4.340 -0.033 0.000 0.227 175 R C 1.961 178.102 176.300 -0.264 0.000 1.103 175 R CA 0.674 56.629 56.100 -0.242 0.000 0.983 175 R CB -0.216 29.993 30.300 -0.151 0.000 0.874 175 R HN 0.136 nan 8.270 nan 0.000 0.451 176 V N 0.890 120.624 119.914 -0.299 0.000 3.573 176 V HA -0.030 4.071 4.120 -0.033 0.000 0.270 176 V C 1.405 177.300 176.094 -0.331 0.000 1.221 176 V CA 0.786 62.932 62.300 -0.256 0.000 1.163 176 V CB 0.009 31.716 31.823 -0.193 0.000 0.847 176 V HN 0.270 nan 8.190 nan 0.000 0.468 177 M N -0.139 119.166 119.600 -0.491 0.000 2.435 177 M HA 0.196 4.656 4.480 -0.033 0.000 0.265 177 M C 0.724 176.737 176.300 -0.479 0.000 1.104 177 M CA 0.988 55.927 55.300 -0.601 0.000 1.140 177 M CB 0.047 32.014 32.600 -1.055 0.000 1.372 177 M HN 0.326 nan 8.290 nan 0.000 0.456 178 V N -3.532 116.151 119.914 -0.385 0.000 3.046 178 V HA 0.334 4.434 4.120 -0.033 0.000 0.316 178 V C 0.587 176.638 176.094 -0.071 0.000 1.104 178 V CA -0.988 61.173 62.300 -0.232 0.000 1.006 178 V CB 1.489 33.152 31.823 -0.267 0.000 1.058 178 V HN 0.264 nan 8.190 nan 0.000 0.440 179 Y N 1.026 121.267 120.300 -0.099 0.000 2.201 179 Y HA 0.223 4.752 4.550 -0.035 0.000 0.292 179 Y C 1.268 177.132 175.900 -0.060 0.000 1.119 179 Y CA 1.552 59.616 58.100 -0.060 0.000 1.127 179 Y CB 0.141 38.586 38.460 -0.024 0.000 1.019 179 Y HN 0.865 nan 8.280 nan 0.000 0.514 180 D N 0.789 121.171 120.400 -0.031 0.000 2.339 180 D HA 0.107 4.727 4.640 -0.033 0.000 0.241 180 D C 0.384 176.614 176.300 -0.117 0.000 1.183 180 D CA 0.178 54.109 54.000 -0.115 0.000 0.859 180 D CB 1.005 41.810 40.800 0.008 0.000 1.067 180 D HN 0.208 nan 8.370 nan 0.000 0.484 181 K N 2.227 122.533 120.400 -0.156 0.000 2.432 181 K HA 0.018 4.318 4.320 -0.033 0.000 0.196 181 K C 1.000 177.546 176.600 -0.091 0.000 1.038 181 K CA 0.226 56.432 56.287 -0.135 0.000 0.986 181 K CB 0.216 32.630 32.500 -0.143 0.000 0.782 181 K HN 0.376 nan 8.250 nan 0.000 0.485 182 N N 0.942 119.603 118.700 -0.065 0.000 2.573 182 N HA -0.079 4.641 4.740 -0.033 0.000 0.187 182 N C 1.260 176.760 175.510 -0.017 0.000 1.107 182 N CA 0.697 53.726 53.050 -0.035 0.000 0.918 182 N CB 0.081 38.556 38.487 -0.020 0.000 0.966 182 N HN 0.229 nan 8.380 nan 0.000 0.448 183 L N 0.318 121.526 121.223 -0.025 0.000 2.291 183 L HA 0.036 4.356 4.340 -0.033 0.000 0.214 183 L C 0.517 177.383 176.870 -0.006 0.000 1.120 183 L CA 0.491 55.334 54.840 0.003 0.000 0.799 183 L CB 0.010 42.075 42.059 0.010 0.000 0.925 183 L HN 0.035 nan 8.230 nan 0.000 0.446 184 I N 1.416 121.958 120.570 -0.047 0.000 2.213 184 I HA 0.037 4.187 4.170 -0.033 0.000 0.295 184 I C 0.896 177.006 176.117 -0.013 0.000 1.172 184 I CA 0.156 61.430 61.300 -0.044 0.000 1.443 184 I CB -0.844 37.099 38.000 -0.095 0.000 1.491 184 I HN 0.116 nan 8.210 nan 0.000 0.652 185 T N 2.046 116.610 114.554 0.015 0.000 2.899 185 T HA 0.288 4.619 4.350 -0.033 0.000 0.295 185 T C -1.722 172.995 174.700 0.029 0.000 1.033 185 T CA -1.399 60.714 62.100 0.021 0.000 1.084 185 T CB 1.677 70.565 68.868 0.034 0.000 0.979 185 T HN 0.143 nan 8.240 nan 0.000 0.532 186 P HA 0.004 nan 4.420 nan 0.000 0.221 186 P C 1.170 178.498 177.300 0.047 0.000 1.150 186 P CA 0.714 63.832 63.100 0.029 0.000 0.800 186 P CB 0.115 31.829 31.700 0.022 0.000 0.787 187 E N -0.552 119.677 120.200 0.049 0.000 2.031 187 E HA -0.181 4.150 4.350 -0.033 0.000 0.193 187 E C 1.824 178.470 176.600 0.077 0.000 0.994 187 E CA 0.934 57.370 56.400 0.060 0.000 0.800 187 E CB -1.227 28.506 29.700 0.055 0.000 0.752 187 E HN 0.091 nan 8.360 nan 0.000 0.447 188 L N 0.367 121.637 121.223 0.078 0.000 2.012 188 L HA -0.194 4.126 4.340 -0.033 0.000 0.210 188 L C 2.108 179.046 176.870 0.114 0.000 1.073 188 L CA 1.526 56.427 54.840 0.102 0.000 0.748 188 L CB -0.487 41.636 42.059 0.107 0.000 0.891 188 L HN 0.043 nan 8.230 nan 0.000 0.431 189 V N -0.138 119.831 119.914 0.092 0.000 2.287 189 V HA -0.313 3.787 4.120 -0.033 0.000 0.248 189 V C 2.331 178.517 176.094 0.152 0.000 1.053 189 V CA 1.997 64.357 62.300 0.099 0.000 1.027 189 V CB -0.947 30.905 31.823 0.048 0.000 0.646 189 V HN 0.457 nan 8.190 nan 0.000 0.447 190 D N -0.103 120.377 120.400 0.134 0.000 2.104 190 D HA -0.182 4.438 4.640 -0.033 0.000 0.194 190 D C 2.409 178.812 176.300 0.172 0.000 0.994 190 D CA 1.421 55.523 54.000 0.169 0.000 0.830 190 D CB -0.306 40.563 40.800 0.117 0.000 0.959 190 D HN 0.584 nan 8.370 nan 0.000 0.452 191 Q N 0.123 120.002 119.800 0.133 0.000 2.084 191 Q HA -0.068 4.253 4.340 -0.033 0.000 0.202 191 Q C 2.212 178.287 176.000 0.125 0.000 0.978 191 Q CA 0.743 56.615 55.803 0.115 0.000 0.844 191 Q CB -0.048 28.751 28.738 0.103 0.000 0.898 191 Q HN 0.208 nan 8.270 nan 0.000 0.426 192 R N 0.061 120.653 120.500 0.154 0.000 2.090 192 R HA -0.051 4.269 4.340 -0.033 0.000 0.228 192 R C 2.054 178.462 176.300 0.180 0.000 1.110 192 R CA 0.771 56.964 56.100 0.155 0.000 0.973 192 R CB -0.513 29.889 30.300 0.170 0.000 0.869 192 R HN 0.256 nan 8.270 nan 0.000 0.440 193 F N 1.736 121.727 119.950 0.068 0.000 2.259 193 F HA -0.003 4.503 4.527 -0.034 0.000 0.298 193 F C 2.175 178.033 175.800 0.096 0.000 1.088 193 F CA 0.653 58.709 58.000 0.094 0.000 1.358 193 F CB -0.341 38.720 39.000 0.102 0.000 1.040 193 F HN -0.013 nan 8.300 nan 0.000 0.505 194 A N 0.785 123.586 122.820 -0.031 0.000 1.883 194 A HA -0.178 4.122 4.320 -0.033 0.000 0.217 194 A C 2.332 179.847 177.584 -0.115 0.000 1.186 194 A CA 2.028 53.997 52.037 -0.113 0.000 0.624 194 A CB -1.195 17.803 19.000 -0.003 0.000 0.822 194 A HN 0.469 nan 8.150 nan 0.000 0.444 195 L N -1.296 119.906 121.223 -0.035 0.000 2.156 195 L HA -0.106 4.215 4.340 -0.033 0.000 0.208 195 L C 2.924 179.776 176.870 -0.030 0.000 1.095 195 L CA 0.952 55.779 54.840 -0.023 0.000 0.770 195 L CB -0.414 41.658 42.059 0.021 0.000 0.914 195 L HN 0.449 nan 8.230 nan 0.000 0.439 196 A N -0.454 122.358 122.820 -0.013 0.000 2.072 196 A HA -0.061 4.240 4.320 -0.033 0.000 0.216 196 A C 2.237 179.839 177.584 0.030 0.000 1.156 196 A CA 1.155 53.231 52.037 0.065 0.000 0.701 196 A CB -0.208 18.898 19.000 0.178 0.000 0.816 196 A HN 0.449 nan 8.150 nan 0.000 0.458 197 S N -0.143 115.465 115.700 -0.153 0.000 2.556 197 S HA 0.084 4.534 4.470 -0.033 0.000 0.216 197 S C 1.001 175.511 174.600 -0.149 0.000 0.970 197 S CA 0.396 58.474 58.200 -0.204 0.000 0.912 197 S CB -1.146 61.727 63.200 -0.546 0.000 0.790 197 S HN 0.675 nan 8.310 nan 0.000 0.504 198 T N 0.562 115.047 114.554 -0.114 0.000 2.788 198 T HA 0.155 4.485 4.350 -0.033 0.000 0.333 198 T C -1.877 172.791 174.700 -0.053 0.000 1.090 198 T CA -0.544 61.512 62.100 -0.073 0.000 1.094 198 T CB -0.056 68.781 68.868 -0.052 0.000 0.999 198 T HN -0.063 nan 8.240 nan 0.000 0.549 199 P HA 0.005 nan 4.420 nan 0.000 0.220 199 P C 1.520 178.805 177.300 -0.025 0.000 1.152 199 P CA 0.980 64.060 63.100 -0.033 0.000 0.812 199 P CB -0.006 31.678 31.700 -0.026 0.000 0.792 200 E N -1.098 119.092 120.200 -0.018 0.000 2.208 200 E HA -0.078 4.253 4.350 -0.033 0.000 0.193 200 E C 1.678 178.269 176.600 -0.015 0.000 0.988 200 E CA 1.114 57.510 56.400 -0.007 0.000 0.828 200 E CB -0.845 28.859 29.700 0.007 0.000 0.763 200 E HN 0.041 nan 8.360 nan 0.000 0.478 201 S N 1.106 116.791 115.700 -0.025 0.000 2.357 201 S HA 0.012 4.462 4.470 -0.033 0.000 0.221 201 S C 1.902 176.483 174.600 -0.031 0.000 1.031 201 S CA 0.812 58.992 58.200 -0.034 0.000 0.982 201 S CB -0.211 62.976 63.200 -0.021 0.000 0.853 201 S HN 0.228 nan 8.310 nan 0.000 0.458 202 L N 1.095 122.304 121.223 -0.024 0.000 2.265 202 L HA -0.091 4.229 4.340 -0.033 0.000 0.215 202 L C 2.379 179.225 176.870 -0.040 0.000 1.117 202 L CA 0.939 55.761 54.840 -0.030 0.000 0.782 202 L CB -0.865 41.165 42.059 -0.048 0.000 0.914 202 L HN 0.319 nan 8.230 nan 0.000 0.441 203 T N -0.376 114.157 114.554 -0.035 0.000 2.942 203 T HA -0.020 4.310 4.350 -0.033 0.000 0.265 203 T C 2.011 176.689 174.700 -0.036 0.000 1.062 203 T CA 1.087 63.165 62.100 -0.035 0.000 1.139 203 T CB 0.059 68.914 68.868 -0.022 0.000 0.883 203 T HN 0.432 nan 8.240 nan 0.000 0.468 204 A N 1.193 123.996 122.820 -0.029 0.000 1.897 204 A HA -0.052 4.248 4.320 -0.033 0.000 0.215 204 A C 2.491 180.045 177.584 -0.049 0.000 1.181 204 A CA 1.701 53.727 52.037 -0.017 0.000 0.620 204 A CB -1.101 17.866 19.000 -0.057 0.000 0.821 204 A HN 0.427 nan 8.150 nan 0.000 0.443 205 T N -0.377 114.139 114.554 -0.063 0.000 2.881 205 T HA -0.112 4.219 4.350 -0.033 0.000 0.270 205 T C 1.987 176.651 174.700 -0.060 0.000 1.068 205 T CA 1.799 63.872 62.100 -0.045 0.000 1.131 205 T CB -0.161 68.711 68.868 0.007 0.000 0.871 205 T HN 0.398 nan 8.240 nan 0.000 0.479 206 R N 0.711 121.168 120.500 -0.072 0.000 2.189 206 R HA 0.427 4.747 4.340 -0.033 0.000 0.203 206 R C 2.485 178.701 176.300 -0.140 0.000 1.012 206 R CA 0.738 56.783 56.100 -0.091 0.000 1.015 206 R CB -0.643 29.613 30.300 -0.074 0.000 0.938 206 R HN 0.328 nan 8.270 nan 0.000 0.472 207 A N 0.476 123.205 122.820 -0.151 0.000 1.969 207 A HA -0.133 4.167 4.320 -0.033 0.000 0.218 207 A C 2.034 179.391 177.584 -0.379 0.000 1.169 207 A CA 1.492 53.370 52.037 -0.264 0.000 0.635 207 A CB -0.347 18.501 19.000 -0.253 0.000 0.810 207 A HN 0.280 nan 8.150 nan 0.000 0.445 208 M N 0.244 119.714 119.600 -0.216 0.000 2.123 208 M HA 0.067 4.527 4.480 -0.033 0.000 0.263 208 M C 1.831 177.759 176.300 -0.621 0.000 1.069 208 M CA 2.111 57.287 55.300 -0.206 0.000 1.133 208 M CB -0.832 31.702 32.600 -0.110 0.000 1.356 208 M HN 0.210 nan 8.290 nan 0.000 0.415 209 G N 0.215 108.727 108.800 -0.481 0.000 2.776 209 G HA2 -0.121 3.819 3.960 -0.033 0.000 0.209 209 G HA3 -0.121 3.819 3.960 -0.033 0.000 0.209 209 G C 1.230 175.898 174.900 -0.388 0.000 1.145 209 G CA 0.926 45.717 45.100 -0.514 0.000 0.791 209 G HN 0.703 nan 8.290 nan 0.000 0.530 210 K N -0.520 119.672 120.400 -0.347 0.000 2.438 210 K HA 0.180 4.480 4.320 -0.033 0.000 0.206 210 K C 1.817 178.323 176.600 -0.158 0.000 1.081 210 K CA 0.700 56.882 56.287 -0.176 0.000 1.053 210 K CB 0.335 32.762 32.500 -0.122 0.000 0.908 210 K HN 0.144 nan 8.250 nan 0.000 0.556 211 S N 0.380 115.923 115.700 -0.263 0.000 2.461 211 S HA -0.029 4.421 4.470 -0.033 0.000 0.228 211 S C 1.461 176.118 174.600 0.095 0.000 1.005 211 S CA 0.073 58.216 58.200 -0.094 0.000 0.942 211 S CB -0.642 62.531 63.200 -0.045 0.000 0.776 211 S HN 0.190 nan 8.310 nan 0.000 0.514 212 F N 2.723 122.736 119.950 0.104 0.000 2.236 212 F HA 0.064 4.570 4.527 -0.036 0.000 0.302 212 F C 2.500 178.354 175.800 0.090 0.000 1.073 212 F CA 0.065 58.130 58.000 0.109 0.000 1.336 212 F CB -1.195 37.853 39.000 0.081 0.000 1.040 212 F HN 0.396 nan 8.300 nan 0.000 0.507 213 A N -0.086 122.865 122.820 0.218 0.000 2.307 213 A HA 0.431 4.731 4.320 -0.033 0.000 0.218 213 A C 1.743 179.402 177.584 0.125 0.000 1.228 213 A CA 0.431 52.545 52.037 0.127 0.000 0.857 213 A CB -1.248 17.797 19.000 0.075 0.000 0.897 213 A HN 0.271 nan 8.150 nan 0.000 0.495 214 G N -1.877 107.026 108.800 0.170 0.000 2.716 214 G HA2 0.371 4.311 3.960 -0.033 0.000 0.251 214 G HA3 0.371 4.311 3.960 -0.033 0.000 0.251 214 G C 0.896 175.941 174.900 0.242 0.000 1.224 214 G CA 0.111 45.310 45.100 0.166 0.000 0.891 214 G HN 0.678 nan 8.290 nan 0.000 0.561 215 A N -0.689 122.255 122.820 0.205 0.000 2.308 215 A HA 0.227 4.527 4.320 -0.033 0.000 0.217 215 A C 1.215 178.912 177.584 0.189 0.000 1.216 215 A CA 0.976 53.170 52.037 0.262 0.000 0.864 215 A CB 0.092 19.186 19.000 0.157 0.000 0.902 215 A HN 0.559 nan 8.150 nan 0.000 0.499 216 D N -0.606 119.875 120.400 0.136 0.000 2.587 216 D HA 0.063 4.683 4.640 -0.033 0.000 0.233 216 D C 0.818 177.122 176.300 0.006 0.000 1.213 216 D CA -0.552 53.454 54.000 0.009 0.000 0.827 216 D CB -1.164 39.660 40.800 0.040 0.000 1.006 216 D HN 0.485 nan 8.370 nan 0.000 0.490 217 F N 0.144 120.143 119.950 0.081 0.000 2.269 217 F HA 0.032 4.539 4.527 -0.034 0.000 0.301 217 F C 1.872 177.719 175.800 0.078 0.000 1.082 217 F CA 0.569 58.630 58.000 0.103 0.000 1.360 217 F CB -0.433 38.629 39.000 0.102 0.000 1.041 217 F HN 0.057 nan 8.300 nan 0.000 0.512 218 E N 1.189 120.912 120.200 -0.794 0.000 2.204 218 E HA -0.134 4.196 4.350 -0.033 0.000 0.195 218 E C 2.230 178.687 176.600 -0.238 0.000 0.990 218 E CA 0.769 56.832 56.400 -0.562 0.000 0.821 218 E CB -0.236 29.055 29.700 -0.682 0.000 0.750 218 E HN 0.507 nan 8.360 nan 0.000 0.477 219 A N 0.324 123.050 122.820 -0.157 0.000 2.125 219 A HA -0.040 4.261 4.320 -0.033 0.000 0.219 219 A C 2.119 179.698 177.584 -0.009 0.000 1.156 219 A CA 1.274 53.265 52.037 -0.077 0.000 0.671 219 A CB -0.472 18.507 19.000 -0.035 0.000 0.794 219 A HN 0.382 nan 8.150 nan 0.000 0.459 220 G N -1.418 107.410 108.800 0.046 0.000 2.939 220 G HA2 0.265 4.206 3.960 -0.033 0.000 0.210 220 G HA3 0.265 4.206 3.960 -0.033 0.000 0.210 220 G C 0.744 175.711 174.900 0.112 0.000 1.160 220 G CA -0.185 44.987 45.100 0.121 0.000 0.770 220 G HN 0.461 nan 8.290 nan 0.000 0.543 221 M N 1.367 120.974 119.600 0.012 0.000 3.561 221 M HA 0.353 4.814 4.480 -0.033 0.000 0.230 221 M C 1.273 177.362 176.300 -0.351 0.000 1.387 221 M CA -0.167 55.071 55.300 -0.103 0.000 1.570 221 M CB 0.572 33.051 32.600 -0.202 0.000 1.057 221 M HN 0.060 nan 8.290 nan 0.000 0.607 222 M N 0.550 120.107 119.600 -0.073 0.000 2.394 222 M HA -0.102 4.358 4.480 -0.033 0.000 0.264 222 M C 1.891 178.187 176.300 -0.006 0.000 1.073 222 M CA 1.294 56.564 55.300 -0.050 0.000 1.111 222 M CB -0.269 32.358 32.600 0.045 0.000 1.401 222 M HN 0.774 nan 8.290 nan 0.000 0.448 223 W N 1.409 122.756 121.300 0.078 0.000 2.321 223 W HA -0.223 4.415 4.660 -0.035 0.000 0.285 223 W C 1.149 177.725 176.519 0.094 0.000 1.213 223 W CA 0.896 58.290 57.345 0.082 0.000 1.205 223 W CB -1.323 28.178 29.460 0.068 0.000 1.134 223 W HN 0.263 nan 8.180 nan 0.000 0.549 224 R N 0.822 121.040 120.500 -0.469 0.000 2.236 224 R HA -0.001 4.320 4.340 -0.033 0.000 0.208 224 R C 1.605 177.898 176.300 -0.013 0.000 1.036 224 R CA 1.323 57.177 56.100 -0.409 0.000 1.001 224 R CB -0.027 29.847 30.300 -0.709 0.000 0.896 224 R HN 0.388 nan 8.270 nan 0.000 0.464 225 E N -0.139 120.057 120.200 -0.006 0.000 2.391 225 E HA -0.042 4.288 4.350 -0.033 0.000 0.206 225 E C 1.737 178.268 176.600 -0.115 0.000 0.851 225 E CA 0.342 56.717 56.400 -0.041 0.000 1.059 225 E CB 0.442 30.063 29.700 -0.132 0.000 1.065 225 E HN 0.091 nan 8.360 nan 0.000 0.512 226 V N 1.142 121.067 119.914 0.018 0.000 2.794 226 V HA -0.310 3.791 4.120 -0.033 0.000 0.260 226 V C 2.260 178.367 176.094 0.021 0.000 1.103 226 V CA 1.781 64.092 62.300 0.018 0.000 1.125 226 V CB -1.712 30.169 31.823 0.096 0.000 0.702 226 V HN 0.435 nan 8.190 nan 0.000 0.494 227 Y N 1.385 121.699 120.300 0.024 0.000 2.483 227 Y HA 0.035 4.566 4.550 -0.032 0.000 0.291 227 Y C 2.372 178.279 175.900 0.011 0.000 1.143 227 Y CA 1.180 59.294 58.100 0.024 0.000 1.289 227 Y CB -0.698 37.774 38.460 0.021 0.000 0.983 227 Y HN 0.134 nan 8.280 nan 0.000 0.556 228 R N 0.858 121.000 120.500 -0.596 0.000 2.240 228 R HA 0.200 4.520 4.340 -0.033 0.000 0.203 228 R C 0.274 176.459 176.300 -0.193 0.000 1.011 228 R CA -0.034 55.788 56.100 -0.463 0.000 1.007 228 R CB -0.069 29.890 30.300 -0.569 0.000 0.911 228 R HN 0.307 nan 8.270 nan 0.000 0.468 229 L N 1.670 122.820 121.223 -0.122 0.000 2.499 229 L HA 0.017 4.338 4.340 -0.033 0.000 0.273 229 L C 1.393 178.257 176.870 -0.010 0.000 1.195 229 L CA 0.444 55.256 54.840 -0.047 0.000 0.882 229 L CB 0.504 42.560 42.059 -0.005 0.000 1.133 229 L HN 0.103 nan 8.230 nan 0.000 0.483 230 R N 1.219 121.716 120.500 -0.004 0.000 2.282 230 R HA 0.041 4.362 4.340 -0.033 0.000 0.195 230 R C 0.287 176.606 176.300 0.031 0.000 0.909 230 R CA -0.074 56.033 56.100 0.012 0.000 1.039 230 R CB 0.353 30.652 30.300 -0.001 0.000 1.015 230 R HN 0.639 nan 8.270 nan 0.000 0.513 231 Q N 1.501 121.328 119.800 0.044 0.000 2.212 231 Q HA 0.381 4.701 4.340 -0.033 0.000 0.238 231 Q C -2.712 173.351 176.000 0.105 0.000 0.955 231 Q CA -2.567 53.274 55.803 0.062 0.000 0.906 231 Q CB 0.470 29.248 28.738 0.067 0.000 1.215 231 Q HN -0.241 nan 8.270 nan 0.000 0.478 232 P HA 0.118 nan 4.420 nan 0.000 0.267 232 P C -1.025 176.523 177.300 0.414 0.000 1.209 232 P CA 0.041 63.293 63.100 0.255 0.000 0.763 232 P CB 0.768 32.560 31.700 0.153 0.000 0.816 233 V N 5.222 125.322 119.914 0.311 0.000 2.540 233 V HA 0.377 4.478 4.120 -0.033 0.000 0.302 233 V C -0.292 175.774 176.094 -0.046 0.000 1.035 233 V CA -0.688 61.709 62.300 0.163 0.000 0.873 233 V CB 1.832 33.722 31.823 0.112 0.000 0.992 233 V HN 0.313 nan 8.190 nan 0.000 0.428 234 L N 6.761 127.763 121.223 -0.368 0.000 2.305 234 L HA 0.662 4.983 4.340 -0.033 0.000 0.284 234 L C -0.853 175.921 176.870 -0.160 0.000 1.013 234 L CA 0.066 54.622 54.840 -0.473 0.000 0.819 234 L CB 1.186 42.581 42.059 -1.106 0.000 1.227 234 L HN 0.552 nan 8.230 nan 0.000 0.417 235 L N 6.453 127.676 121.223 0.001 0.000 2.295 235 L HA 0.584 4.905 4.340 -0.033 0.000 0.285 235 L C -0.395 176.601 176.870 0.211 0.000 1.035 235 L CA -0.328 54.602 54.840 0.148 0.000 0.806 235 L CB 1.232 43.470 42.059 0.298 0.000 1.214 235 L HN 0.527 nan 8.230 nan 0.000 0.426 236 I N 1.758 122.454 120.570 0.211 0.000 2.569 236 I HA 0.496 4.646 4.170 -0.033 0.000 0.296 236 I C -1.002 175.290 176.117 0.292 0.000 1.028 236 I CA -0.575 60.892 61.300 0.278 0.000 1.082 236 I CB 2.573 40.739 38.000 0.277 0.000 1.264 236 I HN 0.557 nan 8.210 nan 0.000 0.429 237 W N 2.704 124.113 121.300 0.181 0.000 3.296 237 W HA 0.498 5.146 4.660 -0.020 0.000 0.314 237 W C -0.601 176.032 176.519 0.189 0.000 1.238 237 W CA -0.755 56.681 57.345 0.151 0.000 1.193 237 W CB 2.513 32.029 29.460 0.093 0.000 1.383 237 W HN 0.558 nan 8.180 nan 0.000 0.545 238 G N 2.441 111.483 108.800 0.404 0.000 2.338 238 G HA2 0.247 4.187 3.960 -0.033 0.000 0.298 238 G HA3 0.247 4.187 3.960 -0.033 0.000 0.298 238 G C 0.624 175.689 174.900 0.276 0.000 1.140 238 G CA -0.438 44.845 45.100 0.305 0.000 0.860 238 G HN 0.657 nan 8.290 nan 0.000 0.470 239 R N 1.137 121.733 120.500 0.161 0.000 2.127 239 R HA -0.106 4.215 4.340 -0.033 0.000 0.238 239 R C 0.771 177.111 176.300 0.067 0.000 1.134 239 R CA 1.453 57.599 56.100 0.076 0.000 0.975 239 R CB 0.160 30.462 30.300 0.003 0.000 0.865 239 R HN 0.530 nan 8.270 nan 0.000 0.447 240 E N 0.569 120.812 120.200 0.071 0.000 2.499 240 E HA 0.043 4.373 4.350 -0.033 0.000 0.207 240 E C -1.173 175.495 176.600 0.113 0.000 1.034 240 E CA -0.149 56.302 56.400 0.085 0.000 1.098 240 E CB 0.525 30.293 29.700 0.113 0.000 1.148 240 E HN 0.160 nan 8.360 nan 0.000 0.447 241 D N 0.840 121.334 120.400 0.157 0.000 2.346 241 D HA 0.036 4.656 4.640 -0.033 0.000 0.260 241 D C 0.326 176.675 176.300 0.082 0.000 1.252 241 D CA 0.100 54.197 54.000 0.161 0.000 0.895 241 D CB 0.546 41.528 40.800 0.304 0.000 1.097 241 D HN 0.071 nan 8.370 nan 0.000 0.489 242 R N 2.614 123.115 120.500 0.002 0.000 2.388 242 R HA 0.123 4.443 4.340 -0.033 0.000 0.247 242 R C 1.012 177.262 176.300 -0.084 0.000 0.931 242 R CA -0.118 55.965 56.100 -0.029 0.000 1.082 242 R CB 0.687 30.964 30.300 -0.038 0.000 1.135 242 R HN 0.289 nan 8.270 nan 0.000 0.525 243 V N 0.015 119.820 119.914 -0.181 0.000 2.735 243 V HA 0.061 4.161 4.120 -0.033 0.000 0.234 243 V C 0.246 176.242 176.094 -0.163 0.000 1.121 243 V CA 0.549 62.683 62.300 -0.276 0.000 1.160 243 V CB 0.126 31.529 31.823 -0.699 0.000 0.908 243 V HN 0.177 nan 8.190 nan 0.000 0.495 244 N N 1.552 120.160 118.700 -0.153 0.000 2.816 244 N HA 0.356 5.076 4.740 -0.033 0.000 0.236 244 N C -2.805 172.936 175.510 0.385 0.000 1.076 244 N CA -1.600 51.536 53.050 0.142 0.000 0.902 244 N CB 1.039 39.653 38.487 0.211 0.000 1.149 244 N HN 0.308 nan 8.380 nan 0.000 0.506 245 P HA -0.013 nan 4.420 nan 0.000 0.271 245 P C 1.278 178.630 177.300 0.086 0.000 1.244 245 P CA -0.595 62.621 63.100 0.194 0.000 0.793 245 P CB 1.271 33.018 31.700 0.078 0.000 0.984 246 L N 1.493 122.663 121.223 -0.089 0.000 2.189 246 L HA -0.187 4.134 4.340 -0.033 0.000 0.214 246 L C 1.726 178.330 176.870 -0.442 0.000 1.097 246 L CA 2.028 56.599 54.840 -0.449 0.000 0.764 246 L CB -1.404 40.516 42.059 -0.231 0.000 0.900 246 L HN 0.398 nan 8.230 nan 0.000 0.436 247 D N -2.068 118.219 120.400 -0.187 0.000 2.348 247 D HA -0.096 4.524 4.640 -0.033 0.000 0.216 247 D C 1.924 178.128 176.300 -0.161 0.000 0.970 247 D CA 0.920 54.869 54.000 -0.086 0.000 0.889 247 D CB -0.428 40.467 40.800 0.158 0.000 0.912 247 D HN 0.436 nan 8.370 nan 0.000 0.524 248 G N 0.612 109.283 108.800 -0.214 0.000 2.572 248 G HA2 0.064 4.004 3.960 -0.033 0.000 0.216 248 G HA3 0.064 4.004 3.960 -0.033 0.000 0.216 248 G C 1.600 176.357 174.900 -0.237 0.000 1.133 248 G CA 0.500 45.526 45.100 -0.124 0.000 0.791 248 G HN 0.438 nan 8.290 nan 0.000 0.538 249 A N 0.161 122.571 122.820 -0.684 0.000 2.169 249 A HA 0.379 4.679 4.320 -0.033 0.000 0.212 249 A C 2.205 179.649 177.584 -0.232 0.000 1.153 249 A CA 0.146 51.791 52.037 -0.653 0.000 0.756 249 A CB -0.124 18.153 19.000 -1.205 0.000 0.813 249 A HN 0.334 nan 8.150 nan 0.000 0.471 250 L N -0.751 120.359 121.223 -0.189 0.000 2.017 250 L HA -0.154 4.166 4.340 -0.033 0.000 0.208 250 L C 2.455 179.305 176.870 -0.033 0.000 1.073 250 L CA 1.185 55.966 54.840 -0.097 0.000 0.745 250 L CB -0.709 41.302 42.059 -0.080 0.000 0.894 250 L HN 0.229 nan 8.230 nan 0.000 0.432 251 V N 0.150 120.055 119.914 -0.015 0.000 2.343 251 V HA -0.282 3.818 4.120 -0.033 0.000 0.247 251 V C 2.747 178.899 176.094 0.097 0.000 1.051 251 V CA 1.827 64.155 62.300 0.047 0.000 1.036 251 V CB -0.921 30.951 31.823 0.082 0.000 0.654 251 V HN 0.478 nan 8.190 nan 0.000 0.451 252 A N -0.093 122.795 122.820 0.113 0.000 1.898 252 A HA -0.170 4.130 4.320 -0.033 0.000 0.216 252 A C 2.147 179.792 177.584 0.102 0.000 1.181 252 A CA 1.897 54.015 52.037 0.135 0.000 0.620 252 A CB -0.581 18.524 19.000 0.175 0.000 0.819 252 A HN 0.452 nan 8.150 nan 0.000 0.442 253 L N -0.250 121.013 121.223 0.067 0.000 2.127 253 L HA -0.130 4.190 4.340 -0.033 0.000 0.211 253 L C 2.148 179.047 176.870 0.049 0.000 1.089 253 L CA 2.704 57.574 54.840 0.050 0.000 0.757 253 L CB -0.493 41.572 42.059 0.011 0.000 0.899 253 L HN 0.367 nan 8.230 nan 0.000 0.434 254 K N -0.901 119.527 120.400 0.048 0.000 2.076 254 K HA -0.041 4.259 4.320 -0.033 0.000 0.204 254 K C 1.890 178.529 176.600 0.065 0.000 1.051 254 K CA 1.856 58.170 56.287 0.045 0.000 0.949 254 K CB -0.472 32.047 32.500 0.031 0.000 0.726 254 K HN 0.525 nan 8.250 nan 0.000 0.443 255 T N -1.804 112.806 114.554 0.093 0.000 3.037 255 T HA 0.274 4.605 4.350 -0.033 0.000 0.252 255 T C 0.880 175.664 174.700 0.141 0.000 1.073 255 T CA -0.143 62.033 62.100 0.125 0.000 1.091 255 T CB -0.160 68.811 68.868 0.170 0.000 0.935 255 T HN 0.035 nan 8.240 nan 0.000 0.488 256 I N 3.275 123.917 120.570 0.119 0.000 2.347 256 I HA 0.204 4.354 4.170 -0.033 0.000 0.294 256 I C -1.542 174.630 176.117 0.092 0.000 1.090 256 I CA -2.264 59.100 61.300 0.106 0.000 1.314 256 I CB 1.488 39.550 38.000 0.103 0.000 1.423 256 I HN -0.022 nan 8.210 nan 0.000 0.503 257 P HA -0.168 nan 4.420 nan 0.000 0.216 257 P C 0.505 177.849 177.300 0.074 0.000 1.157 257 P CA 1.570 64.714 63.100 0.074 0.000 0.880 257 P CB 0.137 31.877 31.700 0.067 0.000 0.791 258 R N -1.006 119.544 120.500 0.084 0.000 3.179 258 R HA 0.475 4.795 4.340 -0.033 0.000 0.317 258 R C 0.193 176.569 176.300 0.128 0.000 1.331 258 R CA -0.477 55.682 56.100 0.099 0.000 1.184 258 R CB 0.222 30.580 30.300 0.097 0.000 1.408 258 R HN 0.139 nan 8.270 nan 0.000 0.598 259 A N 0.865 123.748 122.820 0.105 0.000 2.272 259 A HA 0.427 4.728 4.320 -0.033 0.000 0.275 259 A C -0.184 177.453 177.584 0.088 0.000 1.096 259 A CA -0.143 51.954 52.037 0.099 0.000 0.822 259 A CB 0.719 19.771 19.000 0.087 0.000 1.088 259 A HN 0.336 nan 8.150 nan 0.000 0.495 260 Q N -1.154 118.681 119.800 0.058 0.000 2.391 260 Q HA 0.538 4.859 4.340 -0.033 0.000 0.279 260 Q C -1.979 174.039 176.000 0.030 0.000 1.028 260 Q CA -0.676 55.153 55.803 0.043 0.000 0.836 260 Q CB 2.453 31.218 28.738 0.044 0.000 1.414 260 Q HN 0.632 nan 8.270 nan 0.000 0.397 261 L N 1.190 122.434 121.223 0.035 0.000 2.385 261 L HA 0.569 4.889 4.340 -0.033 0.000 0.273 261 L C -1.709 175.185 176.870 0.039 0.000 0.990 261 L CA -0.197 54.674 54.840 0.053 0.000 0.821 261 L CB 1.746 43.821 42.059 0.027 0.000 1.279 261 L HN 0.731 nan 8.230 nan 0.000 0.412 262 H N 2.957 122.012 119.070 -0.025 0.000 2.529 262 H HA 0.800 5.338 4.556 -0.031 0.000 0.348 262 H C -1.586 173.660 175.328 -0.137 0.000 1.079 262 H CA -0.581 55.388 56.048 -0.133 0.000 1.198 262 H CB 1.837 31.490 29.762 -0.181 0.000 1.521 262 H HN 0.465 nan 8.280 nan 0.000 0.514 263 V N 5.936 125.605 119.914 -0.407 0.000 2.487 263 V HA 0.291 4.391 4.120 -0.033 0.000 0.298 263 V C -0.896 175.011 176.094 -0.312 0.000 1.028 263 V CA -0.675 61.519 62.300 -0.176 0.000 0.860 263 V CB 1.133 32.882 31.823 -0.122 0.000 0.991 263 V HN 0.606 nan 8.190 nan 0.000 0.427 264 F N 2.454 122.473 119.950 0.116 0.000 2.415 264 F HA 0.695 5.203 4.527 -0.031 0.000 0.348 264 F C 1.071 176.862 175.800 -0.014 0.000 1.119 264 F CA -0.332 57.710 58.000 0.069 0.000 1.069 264 F CB 1.578 40.633 39.000 0.091 0.000 1.124 264 F HN 0.589 nan 8.300 nan 0.000 0.472 265 G N 1.095 109.951 108.800 0.094 0.000 2.507 265 G HA2 0.371 4.311 3.960 -0.033 0.000 0.271 265 G HA3 0.371 4.311 3.960 -0.033 0.000 0.271 265 G C -0.330 174.483 174.900 -0.146 0.000 1.189 265 G CA -0.461 44.614 45.100 -0.041 0.000 0.859 265 G HN 0.794 nan 8.290 nan 0.000 0.542 266 Q N -2.170 117.368 119.800 -0.436 0.000 2.475 266 Q HA -0.209 4.112 4.340 -0.033 0.000 0.280 266 Q C -0.140 175.525 176.000 -0.560 0.000 1.234 266 Q CA 0.723 55.917 55.803 -1.015 0.000 0.873 266 Q CB -1.890 26.498 28.738 -0.583 0.000 1.256 266 Q HN 0.588 nan 8.270 nan 0.000 0.475 267 C N -1.384 117.762 119.300 -0.257 0.000 2.608 267 C HA 0.814 5.255 4.460 -0.033 0.000 0.325 267 C C 1.183 176.213 174.990 0.067 0.000 1.147 267 C CA 0.141 59.150 59.018 -0.015 0.000 1.359 267 C CB 1.226 28.996 27.740 0.051 0.000 1.912 267 C HN 0.581 nan 8.230 nan 0.000 0.466 268 G N 2.032 110.892 108.800 0.101 0.000 2.975 268 G HA2 0.198 4.139 3.960 -0.033 0.000 0.159 268 G HA3 0.198 4.139 3.960 -0.033 0.000 0.159 268 G C 0.615 175.591 174.900 0.128 0.000 1.525 268 G CA 0.457 45.620 45.100 0.104 0.000 1.075 268 G HN 0.904 nan 8.290 nan 0.000 0.574 269 H N -1.361 117.682 119.070 -0.045 0.000 2.512 269 H HA 0.095 4.637 4.556 -0.025 0.000 0.279 269 H C 0.051 175.455 175.328 0.127 0.000 0.999 269 H CA -0.081 55.957 56.048 -0.016 0.000 1.283 269 H CB 0.104 29.824 29.762 -0.071 0.000 1.421 269 H HN 0.246 nan 8.280 nan 0.000 0.554 270 W N 1.475 122.657 121.300 -0.196 0.000 2.175 270 W HA 0.279 4.946 4.660 0.011 0.000 0.350 270 W C 0.863 177.230 176.519 -0.253 0.000 0.877 270 W CA -0.916 56.260 57.345 -0.281 0.000 1.544 270 W CB -0.137 29.195 29.460 -0.213 0.000 1.585 270 W HN -0.081 nan 8.180 nan 0.000 0.347 271 V N 2.225 122.068 119.914 -0.118 0.000 2.295 271 V HA -0.320 3.781 4.120 -0.033 0.000 0.246 271 V C 2.755 178.650 176.094 -0.331 0.000 1.049 271 V CA 2.371 64.546 62.300 -0.207 0.000 1.024 271 V CB -0.473 31.231 31.823 -0.199 0.000 0.648 271 V HN 0.471 nan 8.190 nan 0.000 0.447 272 Q N -0.020 119.435 119.800 -0.576 0.000 2.443 272 Q HA -0.142 4.178 4.340 -0.033 0.000 0.213 272 Q C 1.802 177.721 176.000 -0.135 0.000 0.982 272 Q CA 1.847 57.284 55.803 -0.610 0.000 0.894 272 Q CB -0.441 27.878 28.738 -0.700 0.000 0.947 272 Q HN 0.513 nan 8.270 nan 0.000 0.480 273 V N 0.552 120.429 119.914 -0.062 0.000 2.806 273 V HA -0.029 4.071 4.120 -0.033 0.000 0.239 273 V C 1.846 178.065 176.094 0.208 0.000 1.113 273 V CA 1.049 63.412 62.300 0.105 0.000 1.137 273 V CB 0.090 32.005 31.823 0.153 0.000 0.865 273 V HN 0.233 nan 8.190 nan 0.000 0.482 274 E N 0.284 120.543 120.200 0.099 0.000 2.285 274 E HA -0.013 4.317 4.350 -0.033 0.000 0.194 274 E C 0.366 176.903 176.600 -0.105 0.000 0.997 274 E CA 0.562 56.989 56.400 0.045 0.000 0.845 274 E CB 0.250 29.970 29.700 0.033 0.000 0.782 274 E HN 0.265 nan 8.360 nan 0.000 0.491 275 K N 0.541 120.817 120.400 -0.206 0.000 3.253 275 K HA 0.112 4.413 4.320 -0.033 0.000 0.174 275 K C 0.368 176.788 176.600 -0.299 0.000 1.071 275 K CA -0.205 55.827 56.287 -0.424 0.000 0.836 275 K CB 0.137 32.154 32.500 -0.805 0.000 0.922 275 K HN 0.097 nan 8.250 nan 0.000 0.565 276 F N -0.774 119.139 119.950 -0.062 0.000 2.102 276 F HA -0.114 4.393 4.527 -0.033 0.000 0.298 276 F C 1.625 177.464 175.800 0.067 0.000 1.105 276 F CA 0.866 58.888 58.000 0.037 0.000 1.239 276 F CB -0.296 38.715 39.000 0.019 0.000 0.991 276 F HN 0.058 nan 8.300 nan 0.000 0.474 277 D N 0.878 121.110 120.400 -0.281 0.000 2.087 277 D HA -0.174 4.446 4.640 -0.033 0.000 0.192 277 D C 2.004 178.278 176.300 -0.044 0.000 0.993 277 D CA 1.931 55.890 54.000 -0.069 0.000 0.828 277 D CB -0.183 40.488 40.800 -0.216 0.000 0.968 277 D HN 0.392 nan 8.370 nan 0.000 0.448 278 E N -0.112 120.019 120.200 -0.114 0.000 2.085 278 E HA -0.151 4.180 4.350 -0.033 0.000 0.194 278 E C 1.860 178.480 176.600 0.032 0.000 0.994 278 E CA 0.602 56.987 56.400 -0.024 0.000 0.801 278 E CB -0.533 29.165 29.700 -0.003 0.000 0.743 278 E HN 0.352 nan 8.360 nan 0.000 0.453 279 F N 1.792 121.668 119.950 -0.122 0.000 2.134 279 F HA -0.190 4.297 4.527 -0.066 0.000 0.299 279 F C 1.591 177.384 175.800 -0.012 0.000 1.097 279 F CA 1.359 59.330 58.000 -0.048 0.000 1.264 279 F CB -0.233 38.726 39.000 -0.068 0.000 1.001 279 F HN -0.069 nan 8.300 nan 0.000 0.479 280 N N 1.230 119.811 118.700 -0.199 0.000 2.013 280 N HA -0.191 4.529 4.740 -0.033 0.000 0.195 280 N C 1.815 177.185 175.510 -0.234 0.000 1.051 280 N CA 1.966 54.854 53.050 -0.270 0.000 0.851 280 N CB -0.626 37.853 38.487 -0.012 0.000 1.044 280 N HN 0.374 nan 8.380 nan 0.000 0.422 281 K N 0.440 120.770 120.400 -0.117 0.000 2.113 281 K HA -0.133 4.168 4.320 -0.033 0.000 0.208 281 K C 1.960 178.500 176.600 -0.100 0.000 1.047 281 K CA 0.782 57.016 56.287 -0.090 0.000 0.928 281 K CB -0.241 32.236 32.500 -0.038 0.000 0.716 281 K HN 0.029 nan 8.250 nan 0.000 0.446 282 L N 1.133 122.285 121.223 -0.119 0.000 2.056 282 L HA -0.122 4.198 4.340 -0.033 0.000 0.207 282 L C 1.973 178.778 176.870 -0.109 0.000 1.078 282 L CA 1.891 56.672 54.840 -0.098 0.000 0.749 282 L CB -0.664 41.334 42.059 -0.101 0.000 0.901 282 L HN 0.127 nan 8.230 nan 0.000 0.433 283 T N -0.376 114.012 114.554 -0.277 0.000 2.737 283 T HA -0.118 4.213 4.350 -0.033 0.000 0.265 283 T C 2.021 176.651 174.700 -0.116 0.000 1.038 283 T CA 1.783 63.716 62.100 -0.279 0.000 1.144 283 T CB -0.311 68.174 68.868 -0.638 0.000 0.866 283 T HN 0.273 nan 8.240 nan 0.000 0.434 284 I N 1.019 121.518 120.570 -0.119 0.000 2.208 284 I HA -0.182 3.968 4.170 -0.033 0.000 0.245 284 I C 2.784 178.933 176.117 0.053 0.000 1.097 284 I CA 1.366 62.667 61.300 0.003 0.000 1.363 284 I CB -0.302 37.577 38.000 -0.201 0.000 1.051 284 I HN 0.194 nan 8.210 nan 0.000 0.413 285 E N 0.989 121.197 120.200 0.014 0.000 2.107 285 E HA -0.238 4.093 4.350 -0.033 0.000 0.191 285 E C 1.984 178.636 176.600 0.088 0.000 0.982 285 E CA 1.278 57.703 56.400 0.041 0.000 0.809 285 E CB -0.365 29.354 29.700 0.032 0.000 0.756 285 E HN 0.403 nan 8.360 nan 0.000 0.459 286 F N 0.350 120.283 119.950 -0.029 0.000 2.234 286 F HA -0.009 4.495 4.527 -0.038 0.000 0.299 286 F C 1.629 177.428 175.800 -0.001 0.000 1.087 286 F CA 1.108 59.097 58.000 -0.017 0.000 1.340 286 F CB 0.074 39.053 39.000 -0.034 0.000 1.031 286 F HN 0.041 nan 8.300 nan 0.000 0.500 287 L N -0.846 120.397 121.223 0.034 0.000 2.341 287 L HA 0.192 4.513 4.340 -0.033 0.000 0.214 287 L C 1.554 178.478 176.870 0.090 0.000 1.115 287 L CA 0.894 55.731 54.840 -0.006 0.000 0.820 287 L CB -0.523 41.471 42.059 -0.109 0.000 0.944 287 L HN 0.358 nan 8.230 nan 0.000 0.452 288 G N -1.720 107.146 108.800 0.109 0.000 2.148 288 G HA2 -0.008 3.932 3.960 -0.033 0.000 0.120 288 G HA3 -0.008 3.932 3.960 -0.033 0.000 0.120 288 G C 0.818 175.747 174.900 0.048 0.000 1.034 288 G CA -0.206 44.928 45.100 0.058 0.000 0.710 288 G HN 0.393 nan 8.290 nan 0.000 0.495 289 G N -0.398 108.434 108.800 0.054 0.000 2.451 289 G HA2 0.205 4.146 3.960 -0.033 0.000 0.253 289 G HA3 0.205 4.146 3.960 -0.033 0.000 0.253 289 G C 2.149 176.945 174.900 -0.174 0.000 1.033 289 G CA 1.324 46.406 45.100 -0.030 0.000 0.633 289 G HN 2.736 nan 8.290 nan 0.000 0.537 290 G N 0.000 108.660 108.800 -0.234 0.000 5.446 290 G HA2 0.000 3.940 3.960 -0.033 0.000 0.244 290 G HA3 0.000 3.940 3.960 -0.033 0.000 0.244 290 G CA 0.000 44.826 45.100 -0.457 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925