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 1u08_1_A DATA FIRST_RESID 5 DATA SEQUENCE PLIPQSKLPQ LGTTIFTQMS ALAQQHQAIN LSQGFPDFDG PRYLQERLAH DATA SEQUENCE HVAQGANQYA PMTGVQALRE AIAQKTERLY GYQPDADSDI TVTAGATEAL DATA SEQUENCE YAAITALVRN GDEVICFDPS YDSYAPAIAL SGGIVKRMAL QPPHFRVDWQ DATA SEQUENCE EFAALLSERT RLVILNTPHN PSATVWQQAD FAALWQAIAG HEIFVISDEV DATA SEQUENCE YEHINFSQQG HASVLAHPQL RERAVAVSSF GKTYHMTGWK VGYCVAPAPI DATA SEQUENCE SAEIRKVHQY LTFSVNTPAQ LALADMLRAE PEHYLALPDF YRQKRDILVN DATA SEQUENCE ALNESRLEIL PCEGTYFLLV DYSAVSTLDD VEFCQWLTQE HGVAAIPLSV DATA SEQUENCE FCADPFPHKL IRLCFAKKES TLLAAAERLR QL 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.302 177.300 0.003 0.000 1.155 5 P CA 0.000 63.102 63.100 0.003 0.000 0.800 5 P CB 0.000 31.702 31.700 0.003 0.000 0.726 6 L N 2.990 124.215 121.223 0.003 0.000 2.615 6 L HA 0.148 4.478 4.340 -0.016 0.000 0.271 6 L C -0.181 176.692 176.870 0.004 0.000 1.183 6 L CA 0.390 55.232 54.840 0.003 0.000 0.933 6 L CB 0.141 42.202 42.059 0.003 0.000 1.199 6 L HN 0.337 nan 8.230 nan 0.000 0.487 7 I N 6.053 126.626 120.570 0.004 0.000 2.389 7 I HA 0.341 4.501 4.170 -0.016 0.000 0.288 7 I C -1.702 174.419 176.117 0.006 0.000 0.999 7 I CA -1.517 59.786 61.300 0.005 0.000 1.129 7 I CB 1.257 39.260 38.000 0.005 0.000 1.288 7 I HN 0.407 nan 8.210 nan 0.000 0.444 8 P HA 0.236 nan 4.420 nan 0.000 0.275 8 P C -0.832 176.473 177.300 0.009 0.000 1.227 8 P CA -0.555 62.549 63.100 0.008 0.000 0.781 8 P CB 0.513 32.218 31.700 0.009 0.000 0.906 9 Q N 1.420 121.226 119.800 0.009 0.000 2.286 9 Q HA 0.277 4.608 4.340 -0.016 0.000 0.257 9 Q C -0.061 175.946 176.000 0.012 0.000 0.941 9 Q CA 0.018 55.827 55.803 0.010 0.000 0.912 9 Q CB 0.505 29.249 28.738 0.010 0.000 1.192 9 Q HN 0.408 nan 8.270 nan 0.000 0.410 10 S N 3.166 118.874 115.700 0.013 0.000 2.548 10 S HA 0.156 4.616 4.470 -0.016 0.000 0.277 10 S C 0.296 174.907 174.600 0.018 0.000 1.315 10 S CA -0.323 57.887 58.200 0.016 0.000 1.050 10 S CB 0.466 63.675 63.200 0.015 0.000 0.918 10 S HN 0.742 nan 8.310 nan 0.000 0.497 11 K N 3.532 123.946 120.400 0.023 0.000 2.487 11 K HA 0.226 4.536 4.320 -0.016 0.000 0.192 11 K C -0.240 176.377 176.600 0.028 0.000 1.027 11 K CA 0.487 56.790 56.287 0.027 0.000 1.054 11 K CB -0.033 32.487 32.500 0.033 0.000 0.824 11 K HN 0.533 nan 8.250 nan 0.000 0.510 12 L N 0.374 121.613 121.223 0.026 0.000 2.669 12 L HA 0.235 4.565 4.340 -0.016 0.000 0.273 12 L C -2.421 174.460 176.870 0.019 0.000 1.441 12 L CA -1.210 53.645 54.840 0.025 0.000 0.745 12 L CB 1.514 43.591 42.059 0.031 0.000 1.044 12 L HN -0.292 nan 8.230 nan 0.000 0.523 13 P HA -0.087 nan 4.420 nan 0.000 0.301 13 P C -0.212 177.096 177.300 0.013 0.000 1.560 13 P CA 0.806 63.914 63.100 0.014 0.000 0.784 13 P CB -0.190 31.518 31.700 0.013 0.000 1.715 14 Q N 0.167 119.975 119.800 0.015 0.000 2.842 14 Q HA 0.175 4.506 4.340 -0.016 0.000 0.323 14 Q C 0.413 176.419 176.000 0.010 0.000 1.111 14 Q CA -0.865 54.946 55.803 0.013 0.000 1.047 14 Q CB 0.442 29.190 28.738 0.016 0.000 1.280 14 Q HN -0.054 nan 8.270 nan 0.000 0.475 15 L N 0.232 121.460 121.223 0.009 0.000 4.539 15 L HA -0.319 4.012 4.340 -0.016 0.000 0.434 15 L C 1.066 177.939 176.870 0.005 0.000 0.967 15 L CA 1.983 56.827 54.840 0.007 0.000 0.860 15 L CB -2.825 39.237 42.059 0.006 0.000 1.382 15 L HN 0.830 nan 8.230 nan 0.000 1.038 16 G N -0.274 108.528 108.800 0.003 0.000 3.397 16 G HA2 -0.231 3.719 3.960 -0.016 0.000 0.314 16 G HA3 -0.231 3.719 3.960 -0.016 0.000 0.314 16 G C 0.499 175.400 174.900 0.003 0.000 0.367 16 G CA 0.497 45.597 45.100 0.001 0.000 1.260 16 G HN 0.445 nan 8.290 nan 0.000 0.466 17 T N 0.937 115.493 114.554 0.003 0.000 2.932 17 T HA 0.454 4.795 4.350 -0.016 0.000 0.312 17 T C 1.559 176.288 174.700 0.047 0.000 1.071 17 T CA 0.771 62.882 62.100 0.018 0.000 1.128 17 T CB 0.952 69.837 68.868 0.030 0.000 0.984 17 T HN 1.534 nan 8.240 nan 0.000 0.549 18 T N -2.012 112.570 114.554 0.047 0.000 3.594 18 T HA 0.247 4.587 4.350 -0.016 0.000 0.315 18 T C 1.382 176.108 174.700 0.044 0.000 0.912 18 T CA -0.412 61.726 62.100 0.063 0.000 0.985 18 T CB -0.672 68.218 68.868 0.037 0.000 1.201 18 T HN 0.444 nan 8.240 nan 0.000 0.569 19 I N 0.379 120.943 120.570 -0.009 0.000 2.286 19 I HA -0.023 4.138 4.170 -0.016 0.000 0.248 19 I C 1.796 177.786 176.117 -0.211 0.000 1.115 19 I CA 1.636 62.834 61.300 -0.170 0.000 1.392 19 I CB -0.333 37.446 38.000 -0.369 0.000 1.065 19 I HN 0.206 nan 8.210 nan 0.000 0.418 20 F N 0.556 120.487 119.950 -0.032 0.000 2.163 20 F HA -0.176 4.342 4.527 -0.015 0.000 0.297 20 F C 2.926 178.748 175.800 0.037 0.000 1.094 20 F CA 1.647 59.653 58.000 0.009 0.000 1.290 20 F CB -1.325 37.695 39.000 0.033 0.000 1.017 20 F HN 0.114 nan 8.300 nan 0.000 0.483 21 T N -2.303 112.384 114.554 0.221 0.000 2.951 21 T HA -0.182 4.159 4.350 -0.016 0.000 0.268 21 T C 1.887 176.641 174.700 0.091 0.000 1.073 21 T CA 1.012 63.200 62.100 0.147 0.000 1.134 21 T CB -0.323 68.615 68.868 0.117 0.000 0.884 21 T HN 0.232 nan 8.240 nan 0.000 0.479 22 Q N 0.305 120.141 119.800 0.059 0.000 2.123 22 Q HA -0.007 4.323 4.340 -0.016 0.000 0.199 22 Q C 2.225 178.237 176.000 0.021 0.000 0.966 22 Q CA 1.255 57.076 55.803 0.030 0.000 0.845 22 Q CB -0.336 28.406 28.738 0.005 0.000 0.907 22 Q HN 0.534 nan 8.270 nan 0.000 0.439 23 M N 0.259 119.861 119.600 0.004 0.000 2.132 23 M HA -0.059 4.412 4.480 -0.016 0.000 0.263 23 M C 2.039 178.356 176.300 0.029 0.000 1.065 23 M CA 1.588 56.885 55.300 -0.006 0.000 1.122 23 M CB -0.382 32.193 32.600 -0.041 0.000 1.365 23 M HN 0.018 nan 8.290 nan 0.000 0.411 24 S N 0.250 115.986 115.700 0.060 0.000 2.383 24 S HA -0.016 4.445 4.470 -0.016 0.000 0.227 24 S C 2.001 176.641 174.600 0.067 0.000 1.026 24 S CA 1.130 59.374 58.200 0.073 0.000 0.981 24 S CB -0.642 62.625 63.200 0.110 0.000 0.818 24 S HN 0.666 nan 8.310 nan 0.000 0.472 25 A N 1.027 123.885 122.820 0.064 0.000 1.930 25 A HA 0.039 4.350 4.320 -0.016 0.000 0.217 25 A C 2.071 179.695 177.584 0.066 0.000 1.175 25 A CA 1.033 53.105 52.037 0.058 0.000 0.627 25 A CB -0.522 18.509 19.000 0.051 0.000 0.815 25 A HN 0.425 nan 8.150 nan 0.000 0.443 26 L N -0.454 120.812 121.223 0.071 0.000 2.109 26 L HA 0.058 4.388 4.340 -0.016 0.000 0.207 26 L C 2.598 179.556 176.870 0.147 0.000 1.086 26 L CA 1.897 56.805 54.840 0.113 0.000 0.760 26 L CB -0.609 41.476 42.059 0.043 0.000 0.910 26 L HN 0.311 nan 8.230 nan 0.000 0.437 27 A N -0.192 122.674 122.820 0.076 0.000 1.902 27 A HA -0.257 4.053 4.320 -0.016 0.000 0.217 27 A C 2.129 179.756 177.584 0.072 0.000 1.181 27 A CA 1.735 53.809 52.037 0.063 0.000 0.623 27 A CB -0.670 18.352 19.000 0.038 0.000 0.818 27 A HN 0.692 nan 8.150 nan 0.000 0.443 28 Q N -0.299 119.537 119.800 0.060 0.000 2.172 28 Q HA -0.146 4.185 4.340 -0.016 0.000 0.200 28 Q C 1.951 177.959 176.000 0.013 0.000 0.964 28 Q CA 1.904 57.730 55.803 0.038 0.000 0.855 28 Q CB -0.679 28.081 28.738 0.036 0.000 0.918 28 Q HN 0.732 nan 8.270 nan 0.000 0.444 29 Q N -0.376 119.433 119.800 0.014 0.000 2.124 29 Q HA -0.184 4.146 4.340 -0.016 0.000 0.202 29 Q C 0.565 176.407 176.000 -0.263 0.000 0.977 29 Q CA 1.568 57.307 55.803 -0.106 0.000 0.850 29 Q CB 0.067 28.754 28.738 -0.085 0.000 0.901 29 Q HN 0.733 nan 8.270 nan 0.000 0.429 30 H N -0.312 118.741 119.070 -0.027 0.000 2.528 30 H HA 0.201 4.747 4.556 -0.016 0.000 0.282 30 H C -0.470 174.835 175.328 -0.038 0.000 1.097 30 H CA -0.170 55.853 56.048 -0.041 0.000 1.121 30 H CB 0.731 30.456 29.762 -0.063 0.000 1.590 30 H HN 0.111 nan 8.280 nan 0.000 0.553 31 Q N -0.197 119.632 119.800 0.047 0.000 2.439 31 Q HA -0.173 4.158 4.340 -0.016 0.000 0.325 31 Q C -0.203 175.814 176.000 0.030 0.000 1.372 31 Q CA 0.823 56.643 55.803 0.028 0.000 0.909 31 Q CB -1.753 26.990 28.738 0.009 0.000 1.167 31 Q HN 0.611 nan 8.270 nan 0.000 0.418 32 A N 0.497 123.337 122.820 0.034 0.000 2.282 32 A HA 0.652 4.962 4.320 -0.016 0.000 0.319 32 A C 0.456 178.047 177.584 0.012 0.000 1.121 32 A CA -0.674 51.370 52.037 0.011 0.000 0.836 32 A CB 0.745 19.740 19.000 -0.008 0.000 1.146 32 A HN 0.296 nan 8.150 nan 0.000 0.494 33 I N 1.890 122.464 120.570 0.007 0.000 2.505 33 I HA -0.000 4.160 4.170 -0.016 0.000 0.287 33 I C 0.628 176.754 176.117 0.014 0.000 1.104 33 I CA 0.322 61.631 61.300 0.015 0.000 1.387 33 I CB -0.549 37.461 38.000 0.017 0.000 1.404 33 I HN 0.751 nan 8.210 nan 0.000 0.528 34 N N 5.912 124.620 118.700 0.014 0.000 2.508 34 N HA 0.132 4.862 4.740 -0.016 0.000 0.253 34 N C 0.395 175.905 175.510 -0.001 0.000 1.145 34 N CA -0.449 52.605 53.050 0.007 0.000 0.973 34 N CB 0.461 38.950 38.487 0.003 0.000 1.305 34 N HN 0.416 nan 8.380 nan 0.000 0.506 35 L N 2.477 123.715 121.223 0.024 0.000 2.700 35 L HA 0.124 4.455 4.340 -0.016 0.000 0.234 35 L C 1.891 178.808 176.870 0.077 0.000 1.156 35 L CA 0.370 55.240 54.840 0.050 0.000 0.946 35 L CB 0.046 42.156 42.059 0.086 0.000 1.216 35 L HN 0.573 nan 8.230 nan 0.000 0.493 36 S N -2.373 113.361 115.700 0.057 0.000 2.458 36 S HA 0.051 4.512 4.470 -0.016 0.000 0.223 36 S C 0.912 175.597 174.600 0.140 0.000 1.019 36 S CA -0.176 58.085 58.200 0.101 0.000 0.937 36 S CB -0.222 63.016 63.200 0.062 0.000 0.788 36 S HN 0.428 nan 8.310 nan 0.000 0.511 37 Q N 1.293 121.082 119.800 -0.018 0.000 2.297 37 Q HA 0.404 4.734 4.340 -0.016 0.000 0.267 37 Q C 0.483 176.359 176.000 -0.207 0.000 1.006 37 Q CA 0.054 55.718 55.803 -0.231 0.000 0.896 37 Q CB 0.791 29.081 28.738 -0.747 0.000 1.186 37 Q HN 0.544 nan 8.270 nan 0.000 0.392 38 G N 3.611 112.471 108.800 0.100 0.000 3.530 38 G HA2 0.327 4.277 3.960 -0.016 0.000 0.269 38 G HA3 0.327 4.277 3.960 -0.016 0.000 0.269 38 G C -0.537 174.600 174.900 0.395 0.000 1.314 38 G CA -0.033 45.346 45.100 0.466 0.000 1.441 38 G HN 0.514 nan 8.290 nan 0.000 0.595 39 F N -3.239 116.767 119.950 0.094 0.000 2.654 39 F HA 0.680 5.197 4.527 -0.017 0.000 0.308 39 F C -3.093 172.572 175.800 -0.225 0.000 1.108 39 F CA -3.543 54.444 58.000 -0.021 0.000 0.957 39 F CB 0.433 39.468 39.000 0.057 0.000 1.309 39 F HN -0.209 nan 8.300 nan 0.000 0.446 40 P HA 0.097 nan 4.420 nan 0.000 0.269 40 P C -0.273 176.875 177.300 -0.254 0.000 1.211 40 P CA 0.286 63.059 63.100 -0.546 0.000 0.781 40 P CB 0.518 31.632 31.700 -0.977 0.000 0.877 41 D N 0.381 120.586 120.400 -0.325 0.000 2.571 41 D HA 0.107 4.738 4.640 -0.016 0.000 0.239 41 D C -0.376 175.957 176.300 0.055 0.000 1.267 41 D CA -0.213 53.767 54.000 -0.032 0.000 0.823 41 D CB -0.534 40.281 40.800 0.025 0.000 1.056 41 D HN 0.288 nan 8.370 nan 0.000 0.494 42 F N -0.918 119.084 119.950 0.087 0.000 2.620 42 F HA 0.720 5.237 4.527 -0.018 0.000 0.320 42 F C -0.283 175.568 175.800 0.085 0.000 1.069 42 F CA -1.498 56.542 58.000 0.066 0.000 0.953 42 F CB 0.759 39.779 39.000 0.033 0.000 1.322 42 F HN -0.349 nan 8.300 nan 0.000 0.479 43 D N -0.150 120.452 120.400 0.337 0.000 2.388 43 D HA 0.529 5.160 4.640 -0.016 0.000 0.254 43 D C 0.275 176.760 176.300 0.309 0.000 1.111 43 D CA -0.057 54.081 54.000 0.230 0.000 0.993 43 D CB 1.781 42.680 40.800 0.164 0.000 1.118 43 D HN 0.931 nan 8.370 nan 0.000 0.502 44 G N -0.081 108.834 108.800 0.191 0.000 2.563 44 G HA2 0.411 4.362 3.960 -0.016 0.000 0.283 44 G HA3 0.411 4.362 3.960 -0.016 0.000 0.283 44 G C -2.345 172.645 174.900 0.149 0.000 1.309 44 G CA -0.949 44.273 45.100 0.203 0.000 1.022 44 G HN 0.384 nan 8.290 nan 0.000 0.501 45 P HA 0.190 nan 4.420 nan 0.000 0.264 45 P C 0.544 177.866 177.300 0.036 0.000 1.193 45 P CA -0.251 62.894 63.100 0.075 0.000 0.763 45 P CB 0.996 32.682 31.700 -0.024 0.000 0.810 46 R N 3.191 123.738 120.500 0.079 0.000 2.081 46 R HA -0.189 4.141 4.340 -0.016 0.000 0.235 46 R C 1.937 178.282 176.300 0.076 0.000 1.131 46 R CA 1.633 57.779 56.100 0.076 0.000 0.960 46 R CB -1.331 29.018 30.300 0.083 0.000 0.856 46 R HN 0.538 nan 8.270 nan 0.000 0.436 47 Y N -0.051 120.231 120.300 -0.029 0.000 2.256 47 Y HA -0.203 4.337 4.550 -0.017 0.000 0.288 47 Y C 1.813 177.679 175.900 -0.057 0.000 1.155 47 Y CA 1.575 59.647 58.100 -0.047 0.000 1.203 47 Y CB -0.035 38.387 38.460 -0.063 0.000 0.980 47 Y HN 0.097 nan 8.280 nan 0.000 0.530 48 L N -0.069 121.086 121.223 -0.115 0.000 2.056 48 L HA -0.246 4.084 4.340 -0.016 0.000 0.207 48 L C 2.268 179.135 176.870 -0.006 0.000 1.078 48 L CA 1.681 56.405 54.840 -0.193 0.000 0.749 48 L CB -0.373 41.486 42.059 -0.333 0.000 0.901 48 L HN 0.390 nan 8.230 nan 0.000 0.433 49 Q N -0.396 119.439 119.800 0.058 0.000 2.084 49 Q HA -0.253 4.078 4.340 -0.016 0.000 0.202 49 Q C 1.898 177.947 176.000 0.081 0.000 0.978 49 Q CA 1.695 57.625 55.803 0.212 0.000 0.844 49 Q CB -0.126 28.715 28.738 0.171 0.000 0.898 49 Q HN 0.606 nan 8.270 nan 0.000 0.426 50 E N 0.473 120.655 120.200 -0.030 0.000 2.031 50 E HA -0.158 4.182 4.350 -0.016 0.000 0.193 50 E C 2.105 178.631 176.600 -0.123 0.000 0.994 50 E CA 0.710 57.063 56.400 -0.078 0.000 0.800 50 E CB 0.009 29.639 29.700 -0.116 0.000 0.752 50 E HN 0.150 nan 8.360 nan 0.000 0.447 51 R N 0.606 120.949 120.500 -0.262 0.000 2.120 51 R HA -0.120 4.210 4.340 -0.016 0.000 0.234 51 R C 2.393 178.703 176.300 0.017 0.000 1.123 51 R CA 0.601 56.572 56.100 -0.215 0.000 0.975 51 R CB -0.865 29.222 30.300 -0.355 0.000 0.866 51 R HN 0.214 nan 8.270 nan 0.000 0.446 52 L N 0.777 122.023 121.223 0.039 0.000 1.976 52 L HA -0.080 4.250 4.340 -0.016 0.000 0.209 52 L C 2.222 179.089 176.870 -0.004 0.000 1.071 52 L CA 2.256 57.112 54.840 0.026 0.000 0.746 52 L CB -0.894 41.127 42.059 -0.065 0.000 0.890 52 L HN 0.153 nan 8.230 nan 0.000 0.432 53 A N -1.276 121.535 122.820 -0.015 0.000 1.948 53 A HA -0.320 3.990 4.320 -0.016 0.000 0.220 53 A C 2.410 179.969 177.584 -0.042 0.000 1.177 53 A CA 1.913 53.932 52.037 -0.030 0.000 0.636 53 A CB -1.256 17.735 19.000 -0.014 0.000 0.815 53 A HN 0.808 nan 8.150 nan 0.000 0.449 54 H N -1.097 117.879 119.070 -0.157 0.000 2.293 54 H HA -0.180 4.366 4.556 -0.016 0.000 0.300 54 H C 1.935 177.101 175.328 -0.269 0.000 1.082 54 H CA 2.018 57.922 56.048 -0.241 0.000 1.308 54 H CB -0.302 29.244 29.762 -0.360 0.000 1.375 54 H HN 0.630 nan 8.280 nan 0.000 0.495 55 H N -0.152 118.849 119.070 -0.114 0.000 2.423 55 H HA -0.065 4.481 4.556 -0.017 0.000 0.297 55 H C 2.701 177.930 175.328 -0.166 0.000 1.075 55 H CA 1.136 57.085 56.048 -0.165 0.000 1.342 55 H CB -0.016 29.711 29.762 -0.059 0.000 1.395 55 H HN 0.218 nan 8.280 nan 0.000 0.530 56 V N 1.083 120.972 119.914 -0.041 0.000 2.358 56 V HA -0.213 3.897 4.120 -0.016 0.000 0.246 56 V C 2.766 178.801 176.094 -0.099 0.000 1.047 56 V CA 1.511 63.769 62.300 -0.069 0.000 1.035 56 V CB -0.889 30.889 31.823 -0.076 0.000 0.658 56 V HN 0.447 nan 8.190 nan 0.000 0.452 57 A N -1.175 121.564 122.820 -0.136 0.000 1.969 57 A HA -0.209 4.102 4.320 -0.016 0.000 0.218 57 A C 2.079 179.564 177.584 -0.166 0.000 1.169 57 A CA 1.254 53.207 52.037 -0.140 0.000 0.635 57 A CB -0.381 18.535 19.000 -0.141 0.000 0.810 57 A HN 0.596 nan 8.150 nan 0.000 0.445 58 Q N -1.384 118.271 119.800 -0.241 0.000 2.482 58 Q HA 0.170 4.500 4.340 -0.016 0.000 0.209 58 Q C 1.010 176.945 176.000 -0.108 0.000 0.961 58 Q CA 0.394 56.074 55.803 -0.206 0.000 0.945 58 Q CB -0.034 28.526 28.738 -0.298 0.000 1.012 58 Q HN 0.885 nan 8.270 nan 0.000 0.515 59 G N 0.614 109.361 108.800 -0.090 0.000 2.136 59 G HA2 -0.312 3.638 3.960 -0.016 0.000 0.242 59 G HA3 -0.312 3.638 3.960 -0.016 0.000 0.242 59 G C 0.316 175.188 174.900 -0.047 0.000 0.989 59 G CA 0.129 45.191 45.100 -0.063 0.000 0.682 59 G HN 0.436 nan 8.290 nan 0.000 0.522 60 A N 0.243 123.043 122.820 -0.034 0.000 3.077 60 A HA 0.553 4.863 4.320 -0.016 0.000 0.255 60 A C 1.134 178.694 177.584 -0.039 0.000 1.728 60 A CA 0.300 52.324 52.037 -0.021 0.000 1.383 60 A CB -0.319 18.687 19.000 0.010 0.000 1.097 60 A HN 0.357 nan 8.150 nan 0.000 0.634 61 N N -0.046 118.621 118.700 -0.054 0.000 2.200 61 N HA 0.056 4.787 4.740 -0.016 0.000 0.224 61 N C -0.220 175.231 175.510 -0.099 0.000 1.179 61 N CA 0.032 53.038 53.050 -0.073 0.000 0.877 61 N CB 0.615 39.053 38.487 -0.081 0.000 1.072 61 N HN 0.505 nan 8.380 nan 0.000 0.519 62 Q N 0.078 119.827 119.800 -0.084 0.000 2.180 62 Q HA 0.277 4.607 4.340 -0.016 0.000 0.241 62 Q C -0.194 175.782 176.000 -0.040 0.000 0.970 62 Q CA -0.698 55.028 55.803 -0.128 0.000 0.919 62 Q CB 0.438 29.129 28.738 -0.078 0.000 1.222 62 Q HN 0.106 nan 8.270 nan 0.000 0.482 63 Y N 0.403 120.726 120.300 0.039 0.000 3.032 63 Y HA 0.004 4.544 4.550 -0.017 0.000 0.344 63 Y C 0.838 176.786 175.900 0.079 0.000 1.273 63 Y CA 0.428 58.584 58.100 0.093 0.000 1.588 63 Y CB -0.349 38.205 38.460 0.157 0.000 1.209 63 Y HN 0.535 nan 8.280 nan 0.000 0.597 64 A N 5.804 128.775 122.820 0.252 0.000 2.246 64 A HA 0.655 4.965 4.320 -0.016 0.000 0.291 64 A C -2.340 175.294 177.584 0.082 0.000 1.103 64 A CA -1.834 50.271 52.037 0.113 0.000 0.844 64 A CB -0.043 18.990 19.000 0.055 0.000 1.136 64 A HN 0.537 nan 8.150 nan 0.000 0.500 65 P HA 0.016 nan 4.420 nan 0.000 0.272 65 P C 1.140 178.329 177.300 -0.185 0.000 1.223 65 P CA -0.447 62.627 63.100 -0.043 0.000 0.784 65 P CB 0.315 31.995 31.700 -0.033 0.000 0.923 66 M N 2.323 121.707 119.600 -0.358 0.000 2.106 66 M HA -0.142 4.329 4.480 -0.016 0.000 0.259 66 M C 1.255 177.432 176.300 -0.205 0.000 1.068 66 M CA 2.821 57.754 55.300 -0.610 0.000 1.100 66 M CB -1.287 30.925 32.600 -0.647 0.000 1.351 66 M HN 0.419 nan 8.290 nan 0.000 0.404 67 T N -1.952 112.527 114.554 -0.125 0.000 3.148 67 T HA 0.429 4.769 4.350 -0.016 0.000 0.253 67 T C 0.949 175.604 174.700 -0.076 0.000 1.134 67 T CA 0.515 62.570 62.100 -0.074 0.000 1.051 67 T CB -0.488 68.345 68.868 -0.058 0.000 0.959 67 T HN 0.720 nan 8.240 nan 0.000 0.525 68 G N 0.351 109.111 108.800 -0.067 0.000 2.539 68 G HA2 0.100 4.051 3.960 -0.016 0.000 0.686 68 G HA3 0.100 4.051 3.960 -0.016 0.000 0.686 68 G C -0.845 174.029 174.900 -0.043 0.000 1.258 68 G CA -0.721 44.352 45.100 -0.045 0.000 0.846 68 G HN 0.442 nan 8.290 nan 0.000 0.647 69 V N 1.906 121.796 119.914 -0.040 0.000 2.617 69 V HA 0.093 4.203 4.120 -0.016 0.000 0.304 69 V C 2.011 178.074 176.094 -0.052 0.000 1.040 69 V CA 1.493 63.764 62.300 -0.048 0.000 1.149 69 V CB 1.395 33.175 31.823 -0.071 0.000 0.914 69 V HN 1.027 nan 8.190 nan 0.000 0.487 70 Q N 5.551 125.325 119.800 -0.043 0.000 2.112 70 Q HA -0.227 4.104 4.340 -0.016 0.000 0.206 70 Q C 2.081 178.052 176.000 -0.047 0.000 0.987 70 Q CA 2.568 58.347 55.803 -0.040 0.000 0.858 70 Q CB -0.398 28.323 28.738 -0.029 0.000 0.905 70 Q HN 0.934 nan 8.270 nan 0.000 0.420 71 A N -0.328 122.461 122.820 -0.051 0.000 1.969 71 A HA -0.106 4.204 4.320 -0.016 0.000 0.218 71 A C 1.945 179.489 177.584 -0.067 0.000 1.169 71 A CA 1.382 53.387 52.037 -0.053 0.000 0.635 71 A CB -0.655 18.312 19.000 -0.054 0.000 0.810 71 A HN 0.472 nan 8.150 nan 0.000 0.445 72 L N -0.388 120.787 121.223 -0.080 0.000 2.109 72 L HA 0.014 4.344 4.340 -0.016 0.000 0.207 72 L C 2.294 179.109 176.870 -0.092 0.000 1.086 72 L CA 1.647 56.432 54.840 -0.091 0.000 0.760 72 L CB -0.613 41.393 42.059 -0.089 0.000 0.910 72 L HN 0.314 nan 8.230 nan 0.000 0.437 73 R N -0.426 120.021 120.500 -0.087 0.000 2.092 73 R HA -0.119 4.212 4.340 -0.016 0.000 0.231 73 R C 2.084 178.325 176.300 -0.099 0.000 1.119 73 R CA 1.626 57.664 56.100 -0.103 0.000 0.970 73 R CB -0.175 30.079 30.300 -0.076 0.000 0.864 73 R HN 0.538 nan 8.270 nan 0.000 0.440 74 E N 0.225 120.381 120.200 -0.073 0.000 2.072 74 E HA -0.099 4.241 4.350 -0.016 0.000 0.190 74 E C 2.008 178.570 176.600 -0.064 0.000 0.982 74 E CA 0.912 57.274 56.400 -0.063 0.000 0.803 74 E CB -0.038 29.636 29.700 -0.044 0.000 0.755 74 E HN 0.315 nan 8.360 nan 0.000 0.453 75 A N 1.240 124.024 122.820 -0.060 0.000 1.933 75 A HA -0.162 4.149 4.320 -0.016 0.000 0.218 75 A C 2.143 179.693 177.584 -0.056 0.000 1.175 75 A CA 1.025 53.037 52.037 -0.042 0.000 0.628 75 A CB -0.523 18.457 19.000 -0.035 0.000 0.814 75 A HN 0.134 nan 8.150 nan 0.000 0.444 76 I N -0.531 119.973 120.570 -0.110 0.000 2.353 76 I HA -0.215 3.945 4.170 -0.016 0.000 0.248 76 I C 2.941 178.966 176.117 -0.154 0.000 1.119 76 I CA 0.846 62.035 61.300 -0.185 0.000 1.417 76 I CB -0.286 37.455 38.000 -0.433 0.000 1.078 76 I HN 0.352 nan 8.210 nan 0.000 0.421 77 A N 1.167 123.905 122.820 -0.137 0.000 1.877 77 A HA -0.255 4.055 4.320 -0.016 0.000 0.216 77 A C 2.288 179.796 177.584 -0.127 0.000 1.186 77 A CA 1.825 53.779 52.037 -0.137 0.000 0.620 77 A CB -0.746 18.189 19.000 -0.109 0.000 0.822 77 A HN 0.606 nan 8.150 nan 0.000 0.443 78 Q N -0.501 119.248 119.800 -0.086 0.000 2.230 78 Q HA -0.111 4.219 4.340 -0.016 0.000 0.202 78 Q C 1.964 177.929 176.000 -0.057 0.000 0.963 78 Q CA 1.418 57.183 55.803 -0.063 0.000 0.866 78 Q CB -0.346 28.372 28.738 -0.034 0.000 0.931 78 Q HN 0.707 nan 8.270 nan 0.000 0.452 79 K N 1.123 121.489 120.400 -0.058 0.000 2.062 79 K HA -0.080 4.230 4.320 -0.016 0.000 0.205 79 K C 1.853 178.373 176.600 -0.134 0.000 1.051 79 K CA 1.593 57.848 56.287 -0.055 0.000 0.941 79 K CB 0.046 32.509 32.500 -0.061 0.000 0.719 79 K HN 0.141 nan 8.250 nan 0.000 0.440 80 T N 1.543 116.009 114.554 -0.146 0.000 2.746 80 T HA -0.141 4.199 4.350 -0.016 0.000 0.267 80 T C 1.633 176.213 174.700 -0.200 0.000 1.039 80 T CA 1.186 63.182 62.100 -0.173 0.000 1.142 80 T CB -0.162 68.607 68.868 -0.165 0.000 0.866 80 T HN 0.318 nan 8.240 nan 0.000 0.444 81 E N 1.459 121.550 120.200 -0.181 0.000 2.077 81 E HA -0.139 4.201 4.350 -0.016 0.000 0.193 81 E C 2.355 178.912 176.600 -0.072 0.000 0.989 81 E CA 1.156 57.483 56.400 -0.122 0.000 0.800 81 E CB -0.053 29.587 29.700 -0.101 0.000 0.746 81 E HN 0.455 nan 8.360 nan 0.000 0.452 82 R N -0.191 120.264 120.500 -0.076 0.000 2.092 82 R HA -0.012 4.318 4.340 -0.016 0.000 0.231 82 R C 2.684 178.939 176.300 -0.075 0.000 1.119 82 R CA 0.827 56.901 56.100 -0.042 0.000 0.970 82 R CB -0.157 30.142 30.300 -0.002 0.000 0.864 82 R HN 0.196 nan 8.270 nan 0.000 0.440 83 L N -0.956 120.138 121.223 -0.216 0.000 2.034 83 L HA -0.115 4.215 4.340 -0.016 0.000 0.203 83 L C 1.570 178.234 176.870 -0.344 0.000 1.074 83 L CA 1.427 56.019 54.840 -0.412 0.000 0.748 83 L CB -0.181 41.308 42.059 -0.951 0.000 0.905 83 L HN 0.217 nan 8.230 nan 0.000 0.439 84 Y N -1.138 119.213 120.300 0.086 0.000 2.458 84 Y HA 0.307 4.860 4.550 0.005 0.000 0.256 84 Y C 1.521 177.480 175.900 0.099 0.000 1.159 84 Y CA 0.113 58.269 58.100 0.094 0.000 1.261 84 Y CB 0.558 39.089 38.460 0.118 0.000 1.119 84 Y HN 0.298 nan 8.280 nan 0.000 0.524 85 G N 0.797 109.686 108.800 0.150 0.000 2.137 85 G HA2 -0.335 3.616 3.960 -0.016 0.000 0.237 85 G HA3 -0.335 3.616 3.960 -0.016 0.000 0.237 85 G C -0.507 174.505 174.900 0.187 0.000 1.002 85 G CA 0.294 45.471 45.100 0.128 0.000 0.702 85 G HN 0.534 nan 8.290 nan 0.000 0.515 86 Y N -1.264 119.062 120.300 0.044 0.000 2.479 86 Y HA 0.732 5.286 4.550 0.008 0.000 0.338 86 Y C -0.772 175.144 175.900 0.027 0.000 1.055 86 Y CA -1.441 56.675 58.100 0.026 0.000 1.023 86 Y CB 1.295 39.768 38.460 0.021 0.000 1.287 86 Y HN 0.188 nan 8.280 nan 0.000 0.447 87 Q N 7.015 126.714 119.800 -0.169 0.000 2.400 87 Q HA 0.533 4.863 4.340 -0.016 0.000 0.255 87 Q C -2.664 173.176 176.000 -0.266 0.000 1.008 87 Q CA -2.109 53.521 55.803 -0.289 0.000 0.841 87 Q CB 1.300 29.975 28.738 -0.104 0.000 1.220 87 Q HN 0.567 nan 8.270 nan 0.000 0.474 88 P HA 0.030 nan 4.420 nan 0.000 0.274 88 P C -1.016 176.252 177.300 -0.053 0.000 1.246 88 P CA -0.406 62.613 63.100 -0.136 0.000 0.795 88 P CB 0.598 32.197 31.700 -0.167 0.000 1.006 89 D N 0.581 120.988 120.400 0.012 0.000 2.312 89 D HA 0.126 4.756 4.640 -0.016 0.000 0.252 89 D C 0.956 177.245 176.300 -0.018 0.000 1.150 89 D CA -0.116 53.884 54.000 0.000 0.000 0.870 89 D CB 1.358 42.170 40.800 0.019 0.000 1.153 89 D HN 0.304 nan 8.370 nan 0.000 0.457 90 A N 4.567 127.367 122.820 -0.033 0.000 1.933 90 A HA -0.185 4.126 4.320 -0.016 0.000 0.218 90 A C 1.641 179.205 177.584 -0.033 0.000 1.175 90 A CA 1.279 53.290 52.037 -0.043 0.000 0.628 90 A CB -0.005 18.967 19.000 -0.046 0.000 0.814 90 A HN 0.640 nan 8.150 nan 0.000 0.444 91 D N -0.520 119.868 120.400 -0.020 0.000 2.183 91 D HA -0.067 4.564 4.640 -0.016 0.000 0.205 91 D C 2.256 178.550 176.300 -0.010 0.000 0.962 91 D CA 1.747 55.738 54.000 -0.016 0.000 0.849 91 D CB -0.111 40.683 40.800 -0.010 0.000 0.978 91 D HN 0.607 nan 8.370 nan 0.000 0.488 92 S N -0.432 115.268 115.700 -0.001 0.000 2.505 92 S HA 0.031 4.491 4.470 -0.016 0.000 0.216 92 S C 1.063 175.672 174.600 0.015 0.000 1.018 92 S CA -0.066 58.139 58.200 0.008 0.000 0.911 92 S CB 0.460 63.669 63.200 0.016 0.000 0.818 92 S HN -0.098 nan 8.310 nan 0.000 0.497 93 D N 1.209 121.620 120.400 0.018 0.000 2.392 93 D HA 0.361 4.992 4.640 -0.016 0.000 0.206 93 D C 0.210 176.529 176.300 0.030 0.000 1.046 93 D CA 0.206 54.228 54.000 0.035 0.000 0.865 93 D CB 0.496 41.334 40.800 0.063 0.000 0.969 93 D HN 0.436 nan 8.370 nan 0.000 0.509 94 I N 0.677 121.249 120.570 0.004 0.000 2.441 94 I HA 0.257 4.417 4.170 -0.016 0.000 0.295 94 I C -0.397 175.712 176.117 -0.014 0.000 0.994 94 I CA -0.222 61.078 61.300 -0.000 0.000 1.144 94 I CB 2.114 40.079 38.000 -0.059 0.000 1.314 94 I HN -0.370 nan 8.210 nan 0.000 0.445 95 T N 4.967 119.524 114.554 0.006 0.000 2.949 95 T HA 0.330 4.670 4.350 -0.016 0.000 0.300 95 T C -0.280 174.390 174.700 -0.050 0.000 0.988 95 T CA -0.448 61.618 62.100 -0.056 0.000 0.993 95 T CB 1.577 70.388 68.868 -0.094 0.000 0.984 95 T HN 0.144 nan 8.240 nan 0.000 0.442 96 V N 4.566 124.436 119.914 -0.073 0.000 2.614 96 V HA 0.577 4.687 4.120 -0.016 0.000 0.291 96 V C 0.905 176.900 176.094 -0.165 0.000 1.049 96 V CA -0.295 62.001 62.300 -0.007 0.000 1.038 96 V CB 0.967 32.812 31.823 0.038 0.000 0.980 96 V HN 1.089 nan 8.190 nan 0.000 0.481 97 T N 1.311 115.828 114.554 -0.062 0.000 2.901 97 T HA 0.704 5.044 4.350 -0.016 0.000 0.293 97 T C -0.058 174.675 174.700 0.054 0.000 1.084 97 T CA -0.368 61.680 62.100 -0.087 0.000 1.008 97 T CB 1.935 70.748 68.868 -0.091 0.000 1.170 97 T HN 0.884 nan 8.240 nan 0.000 0.509 98 A N 1.055 123.929 122.820 0.089 0.000 3.048 98 A HA 0.647 4.958 4.320 -0.016 0.000 0.264 98 A C 1.206 178.843 177.584 0.089 0.000 1.796 98 A CA 0.245 52.343 52.037 0.101 0.000 1.445 98 A CB -1.777 17.282 19.000 0.099 0.000 1.074 98 A HN 2.157 nan 8.150 nan 0.000 0.621 99 G N -0.920 107.935 108.800 0.091 0.000 2.629 99 G HA2 0.288 4.238 3.960 -0.016 0.000 0.686 99 G HA3 0.288 4.238 3.960 -0.016 0.000 0.686 99 G C 0.695 175.603 174.900 0.013 0.000 1.232 99 G CA -0.345 44.793 45.100 0.063 0.000 0.803 99 G HN 1.562 nan 8.290 nan 0.000 0.638 100 A N 0.087 122.881 122.820 -0.042 0.000 2.019 100 A HA 0.125 4.436 4.320 -0.016 0.000 0.219 100 A C 2.603 180.191 177.584 0.008 0.000 1.164 100 A CA 2.935 54.919 52.037 -0.088 0.000 0.644 100 A CB -0.765 18.130 19.000 -0.175 0.000 0.805 100 A HN 1.585 nan 8.150 nan 0.000 0.449 101 T N -0.431 114.159 114.554 0.059 0.000 2.720 101 T HA -0.180 4.160 4.350 -0.016 0.000 0.268 101 T C 1.844 176.632 174.700 0.147 0.000 1.037 101 T CA 1.558 63.737 62.100 0.132 0.000 1.144 101 T CB -0.202 68.742 68.868 0.127 0.000 0.864 101 T HN 0.688 nan 8.240 nan 0.000 0.444 102 E N 0.636 120.901 120.200 0.109 0.000 2.152 102 E HA -0.029 4.312 4.350 -0.016 0.000 0.192 102 E C 2.376 179.059 176.600 0.139 0.000 0.983 102 E CA 0.744 57.224 56.400 0.133 0.000 0.818 102 E CB -0.117 29.647 29.700 0.107 0.000 0.758 102 E HN 0.477 nan 8.360 nan 0.000 0.467 103 A N 0.982 123.842 122.820 0.066 0.000 1.930 103 A HA -0.107 4.204 4.320 -0.016 0.000 0.217 103 A C 2.160 179.777 177.584 0.056 0.000 1.175 103 A CA 0.797 52.848 52.037 0.023 0.000 0.627 103 A CB -0.430 18.538 19.000 -0.054 0.000 0.815 103 A HN 0.256 nan 8.150 nan 0.000 0.443 104 L N -2.455 118.827 121.223 0.098 0.000 2.072 104 L HA -0.128 4.202 4.340 -0.016 0.000 0.205 104 L C 2.553 179.510 176.870 0.145 0.000 1.079 104 L CA 1.568 56.485 54.840 0.127 0.000 0.752 104 L CB -0.580 41.614 42.059 0.224 0.000 0.906 104 L HN 0.585 nan 8.230 nan 0.000 0.436 105 Y N 0.583 120.936 120.300 0.088 0.000 2.200 105 Y HA -0.265 4.275 4.550 -0.017 0.000 0.290 105 Y C 2.484 178.422 175.900 0.064 0.000 1.137 105 Y CA 1.431 59.580 58.100 0.082 0.000 1.163 105 Y CB -0.094 38.414 38.460 0.080 0.000 0.988 105 Y HN 0.107 nan 8.280 nan 0.000 0.518 106 A N 0.493 123.480 122.820 0.277 0.000 1.877 106 A HA -0.125 4.185 4.320 -0.016 0.000 0.216 106 A C 2.389 179.997 177.584 0.040 0.000 1.186 106 A CA 1.851 54.002 52.037 0.190 0.000 0.620 106 A CB -1.517 17.595 19.000 0.187 0.000 0.822 106 A HN 0.596 nan 8.150 nan 0.000 0.443 107 A N -0.121 122.707 122.820 0.013 0.000 1.902 107 A HA -0.078 4.233 4.320 -0.016 0.000 0.217 107 A C 2.132 179.670 177.584 -0.076 0.000 1.181 107 A CA 1.551 53.565 52.037 -0.039 0.000 0.623 107 A CB -0.605 18.373 19.000 -0.036 0.000 0.818 107 A HN 0.497 nan 8.150 nan 0.000 0.443 108 I N -0.593 119.925 120.570 -0.086 0.000 2.315 108 I HA -0.191 3.970 4.170 -0.016 0.000 0.248 108 I C 2.392 178.410 176.117 -0.166 0.000 1.117 108 I CA 1.679 62.909 61.300 -0.118 0.000 1.404 108 I CB -0.483 37.445 38.000 -0.120 0.000 1.071 108 I HN 0.241 nan 8.210 nan 0.000 0.419 109 T N 0.538 114.948 114.554 -0.240 0.000 2.951 109 T HA -0.012 4.328 4.350 -0.016 0.000 0.268 109 T C 1.915 176.562 174.700 -0.088 0.000 1.073 109 T CA 1.196 63.169 62.100 -0.212 0.000 1.134 109 T CB -0.079 68.635 68.868 -0.258 0.000 0.884 109 T HN 0.443 nan 8.240 nan 0.000 0.479 110 A N 0.576 123.353 122.820 -0.071 0.000 2.067 110 A HA 0.268 4.578 4.320 -0.016 0.000 0.217 110 A C 2.004 179.527 177.584 -0.102 0.000 1.156 110 A CA 0.739 52.741 52.037 -0.059 0.000 0.683 110 A CB -0.302 18.668 19.000 -0.051 0.000 0.808 110 A HN 0.477 nan 8.150 nan 0.000 0.455 111 L N -0.846 120.300 121.223 -0.128 0.000 2.609 111 L HA 0.168 4.499 4.340 -0.016 0.000 0.230 111 L C -0.263 176.573 176.870 -0.057 0.000 1.087 111 L CA -0.033 54.715 54.840 -0.154 0.000 0.874 111 L CB 0.614 42.529 42.059 -0.240 0.000 1.114 111 L HN 0.016 nan 8.230 nan 0.000 0.488 112 V N 1.400 121.285 119.914 -0.048 0.000 2.364 112 V HA 0.269 4.380 4.120 -0.016 0.000 0.272 112 V C 0.011 176.097 176.094 -0.014 0.000 1.036 112 V CA -0.509 61.779 62.300 -0.019 0.000 0.880 112 V CB 0.996 32.801 31.823 -0.031 0.000 0.991 112 V HN 0.202 nan 8.190 nan 0.000 0.460 113 R N 3.057 123.560 120.500 0.005 0.000 2.691 113 R HA 0.423 4.754 4.340 -0.016 0.000 0.259 113 R C 0.309 176.613 176.300 0.007 0.000 1.048 113 R CA -0.847 55.257 56.100 0.007 0.000 1.086 113 R CB 0.344 30.654 30.300 0.016 0.000 1.166 113 R HN 0.600 nan 8.270 nan 0.000 0.526 114 N N 0.746 119.450 118.700 0.007 0.000 2.356 114 N HA 0.022 4.752 4.740 -0.016 0.000 0.252 114 N C 0.939 176.454 175.510 0.008 0.000 1.241 114 N CA 1.714 54.768 53.050 0.007 0.000 0.861 114 N CB 0.862 39.353 38.487 0.007 0.000 1.075 114 N HN 0.802 nan 8.380 nan 0.000 0.461 115 G N 1.756 110.560 108.800 0.007 0.000 2.304 115 G HA2 -0.269 3.681 3.960 -0.016 0.000 0.252 115 G HA3 -0.269 3.681 3.960 -0.016 0.000 0.252 115 G C -0.005 174.900 174.900 0.007 0.000 1.014 115 G CA 0.154 45.258 45.100 0.006 0.000 0.619 115 G HN 0.609 nan 8.290 nan 0.000 0.525 116 D N 1.878 122.285 120.400 0.012 0.000 2.449 116 D HA 0.365 4.996 4.640 -0.016 0.000 0.236 116 D C 0.723 177.030 176.300 0.011 0.000 1.149 116 D CA 0.634 54.645 54.000 0.018 0.000 0.878 116 D CB 0.465 41.283 40.800 0.029 0.000 1.198 116 D HN 0.589 nan 8.370 nan 0.000 0.446 117 E N 0.306 120.512 120.200 0.010 0.000 2.179 117 E HA 0.444 4.785 4.350 -0.016 0.000 0.275 117 E C -0.809 175.792 176.600 0.001 0.000 0.945 117 E CA -0.836 55.562 56.400 -0.002 0.000 0.792 117 E CB 2.017 31.706 29.700 -0.017 0.000 1.125 117 E HN 0.056 nan 8.360 nan 0.000 0.397 118 V N 4.520 124.431 119.914 -0.005 0.000 2.487 118 V HA 0.338 4.448 4.120 -0.016 0.000 0.298 118 V C -0.090 175.983 176.094 -0.035 0.000 1.028 118 V CA -0.679 61.620 62.300 -0.003 0.000 0.860 118 V CB 1.407 33.234 31.823 0.007 0.000 0.991 118 V HN 0.615 nan 8.190 nan 0.000 0.427 119 I N 4.096 124.635 120.570 -0.052 0.000 2.371 119 I HA 0.382 4.542 4.170 -0.016 0.000 0.290 119 I C -0.080 175.923 176.117 -0.191 0.000 1.028 119 I CA 0.216 61.434 61.300 -0.136 0.000 1.345 119 I CB 0.847 38.763 38.000 -0.141 0.000 1.407 119 I HN 0.580 nan 8.210 nan 0.000 0.501 120 C N 5.638 124.789 119.300 -0.248 0.000 2.848 120 C HA 0.605 5.055 4.460 -0.016 0.000 0.317 120 C C -0.543 174.242 174.990 -0.342 0.000 1.260 120 C CA -0.705 58.209 59.018 -0.175 0.000 1.656 120 C CB 1.655 29.431 27.740 0.060 0.000 2.174 120 C HN 0.487 nan 8.230 nan 0.000 0.479 121 F N 1.363 121.411 119.950 0.163 0.000 2.449 121 F HA 0.375 4.893 4.527 -0.016 0.000 0.342 121 F C 0.167 176.081 175.800 0.191 0.000 1.127 121 F CA -0.366 57.720 58.000 0.144 0.000 0.975 121 F CB 0.824 39.872 39.000 0.079 0.000 1.146 121 F HN 0.417 nan 8.300 nan 0.000 0.444 122 D N 4.235 124.834 120.400 0.331 0.000 2.225 122 D HA 0.351 4.981 4.640 -0.016 0.000 0.249 122 D C -2.477 174.026 176.300 0.337 0.000 1.052 122 D CA -1.837 52.343 54.000 0.300 0.000 0.909 122 D CB 1.368 42.309 40.800 0.235 0.000 1.186 122 D HN 0.122 nan 8.370 nan 0.000 0.431 123 P HA 0.121 nan 4.420 nan 0.000 0.268 123 P C -0.844 176.625 177.300 0.282 0.000 1.205 123 P CA -0.061 63.126 63.100 0.146 0.000 0.771 123 P CB 0.765 32.392 31.700 -0.121 0.000 0.858 124 S N 2.102 117.973 115.700 0.285 0.000 2.599 124 S HA 0.433 4.894 4.470 -0.016 0.000 0.287 124 S C -1.377 173.397 174.600 0.290 0.000 1.105 124 S CA -0.650 57.761 58.200 0.353 0.000 0.899 124 S CB 0.315 63.747 63.200 0.386 0.000 1.100 124 S HN 0.276 nan 8.310 nan 0.000 0.482 125 Y N 3.159 123.474 120.300 0.024 0.000 2.620 125 Y HA 0.118 4.659 4.550 -0.014 0.000 0.330 125 Y C 1.552 177.294 175.900 -0.263 0.000 1.186 125 Y CA -0.164 57.846 58.100 -0.150 0.000 1.467 125 Y CB 0.593 38.822 38.460 -0.385 0.000 1.262 125 Y HN 0.844 nan 8.280 nan 0.000 0.550 126 D N 1.196 121.272 120.400 -0.541 0.000 2.378 126 D HA -0.168 4.462 4.640 -0.016 0.000 0.222 126 D C 1.496 177.541 176.300 -0.425 0.000 0.980 126 D CA 1.161 54.921 54.000 -0.399 0.000 0.907 126 D CB -0.444 40.178 40.800 -0.296 0.000 0.899 126 D HN 0.459 nan 8.370 nan 0.000 0.527 127 S N -1.004 114.305 115.700 -0.652 0.000 2.496 127 S HA -0.084 4.376 4.470 -0.016 0.000 0.224 127 S C 1.619 176.212 174.600 -0.012 0.000 0.996 127 S CA -0.211 57.824 58.200 -0.274 0.000 0.927 127 S CB -0.632 62.477 63.200 -0.152 0.000 0.774 127 S HN 0.144 nan 8.310 nan 0.000 0.524 128 Y N 2.551 122.905 120.300 0.090 0.000 2.133 128 Y HA 0.196 4.736 4.550 -0.016 0.000 0.287 128 Y C 3.059 178.991 175.900 0.053 0.000 1.134 128 Y CA -0.056 58.101 58.100 0.094 0.000 1.133 128 Y CB -1.569 36.965 38.460 0.123 0.000 0.987 128 Y HN 0.361 nan 8.280 nan 0.000 0.502 129 A N 0.801 123.738 122.820 0.195 0.000 1.869 129 A HA -0.201 4.109 4.320 -0.016 0.000 0.218 129 A C 0.148 177.778 177.584 0.077 0.000 1.203 129 A CA 2.285 54.391 52.037 0.115 0.000 0.638 129 A CB -1.985 17.063 19.000 0.081 0.000 0.831 129 A HN 0.334 nan 8.150 nan 0.000 0.450 130 P HA -0.086 nan 4.420 nan 0.000 0.216 130 P C 1.676 179.024 177.300 0.079 0.000 1.150 130 P CA 1.816 64.954 63.100 0.063 0.000 0.837 130 P CB -0.101 31.632 31.700 0.055 0.000 0.786 131 A N -0.822 122.049 122.820 0.086 0.000 1.930 131 A HA -0.156 4.154 4.320 -0.016 0.000 0.217 131 A C 2.168 179.712 177.584 -0.066 0.000 1.175 131 A CA 1.291 53.328 52.037 0.000 0.000 0.627 131 A CB -1.531 17.452 19.000 -0.029 0.000 0.815 131 A HN 0.105 nan 8.150 nan 0.000 0.443 132 I N -0.245 120.323 120.570 -0.004 0.000 2.179 132 I HA -0.274 3.887 4.170 -0.016 0.000 0.242 132 I C 2.998 179.113 176.117 -0.003 0.000 1.088 132 I CA 1.037 62.331 61.300 -0.009 0.000 1.357 132 I CB -0.369 37.646 38.000 0.025 0.000 1.051 132 I HN 0.353 nan 8.210 nan 0.000 0.409 133 A N 0.990 123.822 122.820 0.019 0.000 1.908 133 A HA -0.194 4.116 4.320 -0.016 0.000 0.218 133 A C 2.285 179.882 177.584 0.021 0.000 1.181 133 A CA 1.520 53.570 52.037 0.022 0.000 0.627 133 A CB -0.994 18.025 19.000 0.032 0.000 0.818 133 A HN 0.409 nan 8.150 nan 0.000 0.445 134 L N -0.508 120.732 121.223 0.030 0.000 2.187 134 L HA -0.130 4.201 4.340 -0.016 0.000 0.213 134 L C 2.158 179.039 176.870 0.019 0.000 1.100 134 L CA 1.268 56.135 54.840 0.045 0.000 0.765 134 L CB -0.187 41.934 42.059 0.104 0.000 0.904 134 L HN 0.290 nan 8.230 nan 0.000 0.437 135 S N -0.773 114.917 115.700 -0.017 0.000 2.575 135 S HA 0.192 4.653 4.470 -0.016 0.000 0.215 135 S C 1.325 175.921 174.600 -0.007 0.000 0.966 135 S CA 0.590 58.776 58.200 -0.023 0.000 0.911 135 S CB 0.432 63.596 63.200 -0.060 0.000 0.780 135 S HN 0.631 nan 8.310 nan 0.000 0.514 136 G N 1.383 110.185 108.800 0.002 0.000 2.147 136 G HA2 -0.186 3.764 3.960 -0.016 0.000 0.244 136 G HA3 -0.186 3.764 3.960 -0.016 0.000 0.244 136 G C 0.286 175.189 174.900 0.004 0.000 1.005 136 G CA -0.100 45.004 45.100 0.006 0.000 0.713 136 G HN 0.764 nan 8.290 nan 0.000 0.515 137 G N -0.915 107.886 108.800 0.001 0.000 2.504 137 G HA2 0.603 4.554 3.960 -0.016 0.000 0.288 137 G HA3 0.603 4.554 3.960 -0.016 0.000 0.288 137 G C -0.047 174.857 174.900 0.007 0.000 1.182 137 G CA -0.749 44.353 45.100 0.003 0.000 0.894 137 G HN 0.363 nan 8.290 nan 0.000 0.521 138 I N 1.132 121.706 120.570 0.005 0.000 2.354 138 I HA 0.202 4.362 4.170 -0.016 0.000 0.292 138 I C 0.152 176.270 176.117 0.002 0.000 0.989 138 I CA -0.767 60.535 61.300 0.004 0.000 1.188 138 I CB 1.281 39.281 38.000 -0.001 0.000 1.342 138 I HN 0.002 nan 8.210 nan 0.000 0.457 139 V N 7.488 127.407 119.914 0.008 0.000 2.461 139 V HA 0.259 4.369 4.120 -0.016 0.000 0.275 139 V C 0.414 176.503 176.094 -0.008 0.000 1.047 139 V CA -0.558 61.746 62.300 0.008 0.000 0.955 139 V CB 0.759 32.600 31.823 0.030 0.000 0.988 139 V HN 0.513 nan 8.190 nan 0.000 0.471 140 K N 5.793 126.173 120.400 -0.033 0.000 2.449 140 K HA 0.492 4.802 4.320 -0.016 0.000 0.257 140 K C -0.315 176.237 176.600 -0.080 0.000 0.989 140 K CA -0.384 55.870 56.287 -0.056 0.000 0.916 140 K CB 1.733 34.183 32.500 -0.084 0.000 1.136 140 K HN 0.586 nan 8.250 nan 0.000 0.439 141 R N 2.367 122.840 120.500 -0.045 0.000 2.428 141 R HA 0.464 4.794 4.340 -0.016 0.000 0.294 141 R C 0.228 176.504 176.300 -0.039 0.000 1.000 141 R CA -0.591 55.485 56.100 -0.039 0.000 0.960 141 R CB 1.126 31.446 30.300 0.033 0.000 1.076 141 R HN 0.304 nan 8.270 nan 0.000 0.475 142 M N 1.633 121.196 119.600 -0.061 0.000 2.336 142 M HA 0.335 4.805 4.480 -0.016 0.000 0.342 142 M C -0.307 176.078 176.300 0.142 0.000 1.128 142 M CA -0.672 54.641 55.300 0.021 0.000 1.016 142 M CB 2.031 34.638 32.600 0.011 0.000 1.665 142 M HN 0.644 nan 8.290 nan 0.000 0.445 143 A N 5.274 128.188 122.820 0.157 0.000 2.444 143 A HA 0.574 4.884 4.320 -0.016 0.000 0.332 143 A C -0.096 177.634 177.584 0.243 0.000 1.430 143 A CA -0.578 51.596 52.037 0.227 0.000 0.975 143 A CB -0.096 19.029 19.000 0.209 0.000 1.147 143 A HN 0.903 nan 8.150 nan 0.000 0.524 144 L N 2.100 123.512 121.223 0.314 0.000 2.490 144 L HA 0.091 4.422 4.340 -0.016 0.000 0.274 144 L C 0.234 177.274 176.870 0.283 0.000 1.201 144 L CA -0.048 54.968 54.840 0.294 0.000 0.869 144 L CB 0.379 42.672 42.059 0.390 0.000 1.123 144 L HN 0.605 nan 8.230 nan 0.000 0.484 145 Q N 4.285 124.075 119.800 -0.017 0.000 2.274 145 Q HA 0.464 4.795 4.340 -0.016 0.000 0.260 145 Q C -2.258 173.209 176.000 -0.889 0.000 0.974 145 Q CA -2.013 53.617 55.803 -0.287 0.000 0.876 145 Q CB 1.783 30.413 28.738 -0.181 0.000 1.297 145 Q HN 0.335 nan 8.270 nan 0.000 0.446 146 P HA 0.145 nan 4.420 nan 0.000 0.274 146 P C -1.904 174.977 177.300 -0.699 0.000 1.246 146 P CA -0.942 61.366 63.100 -1.321 0.000 0.795 146 P CB 0.662 31.815 31.700 -0.912 0.000 1.006 147 P HA 0.001 nan 4.420 nan 0.000 0.230 147 P C 0.835 177.877 177.300 -0.430 0.000 1.168 147 P CA 1.302 64.089 63.100 -0.522 0.000 0.793 147 P CB 0.026 31.423 31.700 -0.506 0.000 0.851 148 H N -2.005 116.949 119.070 -0.193 0.000 2.575 148 H HA 0.253 4.800 4.556 -0.016 0.000 0.267 148 H C -0.081 175.304 175.328 0.094 0.000 0.966 148 H CA -0.339 55.704 56.048 -0.008 0.000 1.165 148 H CB -0.426 29.311 29.762 -0.042 0.000 1.433 148 H HN -0.156 nan 8.280 nan 0.000 0.544 149 F N 1.096 121.066 119.950 0.034 0.000 3.019 149 F HA -0.297 4.220 4.527 -0.016 0.000 0.259 149 F C 0.246 175.981 175.800 -0.108 0.000 0.976 149 F CA 0.225 58.222 58.000 -0.006 0.000 0.876 149 F CB -1.754 37.271 39.000 0.042 0.000 0.784 149 F HN 0.191 nan 8.300 nan 0.000 0.786 150 R N -0.252 120.229 120.500 -0.032 0.000 2.441 150 R HA 0.516 4.846 4.340 -0.016 0.000 0.284 150 R C -0.019 176.114 176.300 -0.278 0.000 1.070 150 R CA -0.910 55.080 56.100 -0.184 0.000 1.047 150 R CB 1.045 31.260 30.300 -0.142 0.000 1.016 150 R HN 0.018 nan 8.270 nan 0.000 0.477 151 V N 2.635 122.237 119.914 -0.520 0.000 2.585 151 V HA -0.070 4.041 4.120 -0.016 0.000 0.296 151 V C 0.521 176.213 176.094 -0.670 0.000 1.035 151 V CA 0.308 62.188 62.300 -0.701 0.000 1.084 151 V CB 0.750 31.786 31.823 -1.311 0.000 0.953 151 V HN 0.681 nan 8.190 nan 0.000 0.483 152 D N 4.240 124.383 120.400 -0.428 0.000 2.441 152 D HA 0.092 4.723 4.640 -0.016 0.000 0.221 152 D C 0.576 176.731 176.300 -0.241 0.000 1.156 152 D CA -0.330 53.528 54.000 -0.238 0.000 0.896 152 D CB 0.513 41.262 40.800 -0.085 0.000 1.028 152 D HN 0.603 nan 8.370 nan 0.000 0.509 153 W N 2.222 123.539 121.300 0.028 0.000 2.424 153 W HA -0.119 4.531 4.660 -0.017 0.000 0.264 153 W C 2.413 179.015 176.519 0.139 0.000 1.229 153 W CA 0.137 57.529 57.345 0.078 0.000 1.208 153 W CB 0.113 29.568 29.460 -0.009 0.000 1.127 153 W HN 0.511 nan 8.180 nan 0.000 0.588 154 Q N 0.664 120.601 119.800 0.228 0.000 2.096 154 Q HA -0.200 4.130 4.340 -0.016 0.000 0.197 154 Q C 2.191 178.268 176.000 0.130 0.000 0.964 154 Q CA 1.388 57.289 55.803 0.164 0.000 0.838 154 Q CB -0.239 28.559 28.738 0.100 0.000 0.906 154 Q HN 0.360 nan 8.270 nan 0.000 0.444 155 E N -0.437 119.821 120.200 0.095 0.000 2.110 155 E HA -0.206 4.134 4.350 -0.016 0.000 0.193 155 E C 1.684 178.338 176.600 0.090 0.000 0.988 155 E CA 0.964 57.402 56.400 0.064 0.000 0.804 155 E CB -0.151 29.572 29.700 0.038 0.000 0.745 155 E HN 0.379 nan 8.360 nan 0.000 0.458 156 F N 1.179 121.123 119.950 -0.011 0.000 2.075 156 F HA -0.117 4.401 4.527 -0.015 0.000 0.297 156 F C 2.179 178.023 175.800 0.075 0.000 1.113 156 F CA 1.712 59.724 58.000 0.019 0.000 1.218 156 F CB -0.637 38.389 39.000 0.044 0.000 0.984 156 F HN 0.068 nan 8.300 nan 0.000 0.472 157 A N 0.385 123.347 122.820 0.237 0.000 1.986 157 A HA -0.152 4.159 4.320 -0.016 0.000 0.220 157 A C 2.360 179.931 177.584 -0.021 0.000 1.171 157 A CA 1.947 54.044 52.037 0.100 0.000 0.640 157 A CB -1.595 17.505 19.000 0.168 0.000 0.811 157 A HN 0.542 nan 8.150 nan 0.000 0.451 158 A N -0.533 122.282 122.820 -0.007 0.000 1.969 158 A HA 0.052 4.363 4.320 -0.016 0.000 0.218 158 A C 2.074 179.612 177.584 -0.077 0.000 1.169 158 A CA 1.307 53.328 52.037 -0.026 0.000 0.635 158 A CB -0.466 18.531 19.000 -0.005 0.000 0.810 158 A HN 0.478 nan 8.150 nan 0.000 0.445 159 L N -0.280 120.855 121.223 -0.147 0.000 2.291 159 L HA 0.034 4.364 4.340 -0.016 0.000 0.214 159 L C 0.588 177.332 176.870 -0.210 0.000 1.120 159 L CA -0.118 54.609 54.840 -0.187 0.000 0.799 159 L CB -0.498 41.409 42.059 -0.253 0.000 0.925 159 L HN 0.303 nan 8.230 nan 0.000 0.446 160 L N -0.122 120.950 121.223 -0.252 0.000 2.483 160 L HA 0.045 4.376 4.340 -0.016 0.000 0.275 160 L C 0.581 177.421 176.870 -0.050 0.000 1.220 160 L CA 0.338 55.078 54.840 -0.166 0.000 0.833 160 L CB 0.630 42.611 42.059 -0.130 0.000 1.102 160 L HN 0.254 nan 8.230 nan 0.000 0.490 161 S N -0.178 115.519 115.700 -0.004 0.000 2.661 161 S HA 0.253 4.713 4.470 -0.016 0.000 0.268 161 S C 0.079 174.672 174.600 -0.012 0.000 1.162 161 S CA -0.873 57.321 58.200 -0.010 0.000 0.817 161 S CB 1.322 64.505 63.200 -0.028 0.000 1.141 161 S HN 0.521 nan 8.310 nan 0.000 0.477 162 E N 0.361 120.534 120.200 -0.044 0.000 2.478 162 E HA 0.092 4.432 4.350 -0.016 0.000 0.198 162 E C 1.254 177.836 176.600 -0.031 0.000 1.046 162 E CA 0.515 56.877 56.400 -0.064 0.000 0.870 162 E CB -0.190 29.469 29.700 -0.068 0.000 0.818 162 E HN 0.527 nan 8.360 nan 0.000 0.527 163 R N -0.334 120.157 120.500 -0.016 0.000 2.362 163 R HA 0.123 4.453 4.340 -0.016 0.000 0.227 163 R C 0.332 176.636 176.300 0.008 0.000 0.905 163 R CA 0.059 56.157 56.100 -0.003 0.000 1.067 163 R CB 0.535 30.831 30.300 -0.007 0.000 1.078 163 R HN -0.143 nan 8.270 nan 0.000 0.516 164 T N 0.972 115.531 114.554 0.008 0.000 2.784 164 T HA 0.047 4.387 4.350 -0.016 0.000 0.291 164 T C 0.879 175.606 174.700 0.046 0.000 0.942 164 T CA 0.333 62.441 62.100 0.013 0.000 1.161 164 T CB 1.069 69.934 68.868 -0.005 0.000 0.885 164 T HN 0.133 nan 8.240 nan 0.000 0.534 165 R N 2.532 123.070 120.500 0.064 0.000 2.369 165 R HA 0.448 4.778 4.340 -0.016 0.000 0.210 165 R C -0.412 175.990 176.300 0.170 0.000 0.881 165 R CA 0.176 56.348 56.100 0.119 0.000 1.031 165 R CB 0.278 30.651 30.300 0.121 0.000 1.184 165 R HN 0.481 nan 8.270 nan 0.000 0.581 166 L N -0.390 120.904 121.223 0.120 0.000 2.556 166 L HA 0.566 4.897 4.340 -0.016 0.000 0.257 166 L C -1.885 175.048 176.870 0.105 0.000 0.955 166 L CA -0.917 54.004 54.840 0.136 0.000 0.850 166 L CB 2.432 44.557 42.059 0.110 0.000 1.398 166 L HN -0.196 nan 8.230 nan 0.000 0.412 167 V N 5.225 125.222 119.914 0.139 0.000 2.444 167 V HA 0.540 4.650 4.120 -0.016 0.000 0.294 167 V C -0.274 175.881 176.094 0.101 0.000 1.022 167 V CA -0.318 62.084 62.300 0.170 0.000 0.850 167 V CB 1.620 33.637 31.823 0.323 0.000 0.992 167 V HN 0.598 nan 8.190 nan 0.000 0.426 168 I N 6.785 127.385 120.570 0.049 0.000 2.355 168 I HA 0.491 4.651 4.170 -0.016 0.000 0.288 168 I C -0.641 175.499 176.117 0.038 0.000 0.999 168 I CA -0.561 60.687 61.300 -0.086 0.000 1.163 168 I CB 1.452 39.266 38.000 -0.309 0.000 1.316 168 I HN 0.518 nan 8.210 nan 0.000 0.454 169 L N 4.348 125.530 121.223 -0.069 0.000 2.354 169 L HA 0.635 4.966 4.340 -0.016 0.000 0.269 169 L C -0.667 176.083 176.870 -0.200 0.000 1.005 169 L CA -0.513 54.237 54.840 -0.151 0.000 0.819 169 L CB 1.691 43.350 42.059 -0.665 0.000 1.311 169 L HN 0.488 nan 8.230 nan 0.000 0.423 170 N N 0.646 119.299 118.700 -0.078 0.000 2.483 170 N HA 0.503 5.233 4.740 -0.016 0.000 0.267 170 N C -1.506 174.045 175.510 0.069 0.000 0.998 170 N CA -0.119 52.982 53.050 0.084 0.000 0.918 170 N CB 1.325 40.047 38.487 0.392 0.000 1.215 170 N HN 0.897 nan 8.380 nan 0.000 0.500 171 T N 3.478 118.049 114.554 0.027 0.000 3.071 171 T HA 0.402 4.742 4.350 -0.016 0.000 0.311 171 T C -2.910 171.916 174.700 0.210 0.000 1.042 171 T CA -1.309 60.866 62.100 0.124 0.000 1.028 171 T CB 1.521 70.416 68.868 0.045 0.000 1.068 171 T HN 0.275 nan 8.240 nan 0.000 0.451 172 P HA 0.091 nan 4.420 nan 0.000 0.268 172 P C -0.772 176.631 177.300 0.170 0.000 1.208 172 P CA -0.084 63.106 63.100 0.150 0.000 0.777 172 P CB 0.197 31.914 31.700 0.028 0.000 0.875 173 H N 3.038 122.127 119.070 0.031 0.000 2.668 173 H HA 0.175 4.721 4.556 -0.017 0.000 0.303 173 H C -0.253 175.018 175.328 -0.094 0.000 1.074 173 H CA -0.473 55.575 56.048 -0.000 0.000 1.406 173 H CB 0.374 30.134 29.762 -0.002 0.000 1.442 173 H HN 0.251 nan 8.280 nan 0.000 0.482 174 N N 6.747 125.199 118.700 -0.413 0.000 2.419 174 N HA 0.132 4.863 4.740 -0.016 0.000 0.277 174 N C -2.172 172.779 175.510 -0.933 0.000 1.006 174 N CA -2.400 50.327 53.050 -0.539 0.000 0.923 174 N CB 1.782 40.170 38.487 -0.165 0.000 1.140 174 N HN 0.394 nan 8.380 nan 0.000 0.488 175 P HA 0.071 nan 4.420 nan 0.000 0.267 175 P C 0.511 177.354 177.300 -0.761 0.000 1.289 175 P CA 0.213 62.664 63.100 -1.082 0.000 0.866 175 P CB 0.257 30.988 31.700 -1.616 0.000 1.309 176 S N 0.362 115.584 115.700 -0.797 0.000 2.481 176 S HA 0.153 4.613 4.470 -0.016 0.000 0.231 176 S C 1.511 175.943 174.600 -0.280 0.000 0.996 176 S CA 0.752 58.560 58.200 -0.654 0.000 0.942 176 S CB -1.138 61.473 63.200 -0.981 0.000 0.768 176 S HN 0.222 nan 8.310 nan 0.000 0.520 177 A N 0.285 123.006 122.820 -0.166 0.000 2.899 177 A HA -0.149 4.161 4.320 -0.016 0.000 0.257 177 A C 0.761 178.399 177.584 0.090 0.000 1.335 177 A CA 1.172 53.217 52.037 0.013 0.000 0.924 177 A CB -2.958 16.112 19.000 0.117 0.000 1.105 177 A HN 1.348 nan 8.150 nan 0.000 0.765 178 T N -2.200 112.411 114.554 0.095 0.000 2.936 178 T HA 0.840 5.180 4.350 -0.016 0.000 0.282 178 T C 0.240 175.034 174.700 0.156 0.000 1.003 178 T CA -0.139 62.047 62.100 0.144 0.000 1.005 178 T CB 2.011 70.975 68.868 0.160 0.000 1.097 178 T HN 1.909 nan 8.240 nan 0.000 0.532 179 V N -2.694 117.299 119.914 0.132 0.000 3.130 179 V HA 0.771 4.881 4.120 -0.016 0.000 0.310 179 V C -1.701 174.468 176.094 0.125 0.000 1.158 179 V CA -1.618 60.785 62.300 0.172 0.000 1.029 179 V CB 1.480 33.395 31.823 0.153 0.000 1.057 179 V HN 0.969 nan 8.190 nan 0.000 0.436 180 W N 1.490 122.696 121.300 -0.157 0.000 2.351 180 W HA 0.678 5.329 4.660 -0.016 0.000 0.311 180 W C 0.380 176.771 176.519 -0.214 0.000 1.168 180 W CA 0.096 57.251 57.345 -0.318 0.000 1.200 180 W CB 1.246 30.295 29.460 -0.686 0.000 1.221 180 W HN 0.615 nan 8.180 nan 0.000 0.519 181 Q N 1.113 120.895 119.800 -0.030 0.000 2.169 181 Q HA 0.112 4.443 4.340 -0.016 0.000 0.234 181 Q C 1.257 177.324 176.000 0.111 0.000 0.980 181 Q CA -0.512 55.312 55.803 0.035 0.000 0.941 181 Q CB 0.875 29.608 28.738 -0.008 0.000 1.199 181 Q HN 0.578 nan 8.270 nan 0.000 0.496 182 Q N 0.263 120.151 119.800 0.147 0.000 2.096 182 Q HA -0.186 4.145 4.340 -0.016 0.000 0.204 182 Q C 1.528 177.633 176.000 0.175 0.000 0.982 182 Q CA 1.822 57.749 55.803 0.205 0.000 0.850 182 Q CB -0.008 28.801 28.738 0.119 0.000 0.901 182 Q HN 0.718 nan 8.270 nan 0.000 0.422 183 A N 0.569 123.432 122.820 0.071 0.000 2.066 183 A HA -0.165 4.145 4.320 -0.016 0.000 0.218 183 A C 1.470 179.035 177.584 -0.033 0.000 1.157 183 A CA 1.430 53.478 52.037 0.018 0.000 0.670 183 A CB -0.195 18.794 19.000 -0.019 0.000 0.804 183 A HN 0.370 nan 8.150 nan 0.000 0.453 184 D N -0.778 119.591 120.400 -0.051 0.000 2.149 184 D HA -0.069 4.562 4.640 -0.016 0.000 0.201 184 D C 1.456 177.772 176.300 0.026 0.000 0.972 184 D CA 0.985 54.905 54.000 -0.135 0.000 0.835 184 D CB -0.315 40.236 40.800 -0.415 0.000 0.966 184 D HN 0.579 nan 8.370 nan 0.000 0.476 185 F N 1.421 121.504 119.950 0.222 0.000 2.325 185 F HA -0.007 4.513 4.527 -0.011 0.000 0.299 185 F C 2.510 178.298 175.800 -0.021 0.000 1.090 185 F CA 0.457 58.544 58.000 0.145 0.000 1.392 185 F CB 0.032 39.082 39.000 0.083 0.000 1.053 185 F HN -0.091 nan 8.300 nan 0.000 0.521 186 A N 0.085 123.019 122.820 0.190 0.000 1.898 186 A HA -0.048 4.262 4.320 -0.016 0.000 0.216 186 A C 2.352 179.902 177.584 -0.057 0.000 1.181 186 A CA 1.499 53.626 52.037 0.149 0.000 0.620 186 A CB -1.089 17.981 19.000 0.116 0.000 0.819 186 A HN 0.287 nan 8.150 nan 0.000 0.442 187 A N -0.433 122.199 122.820 -0.313 0.000 1.898 187 A HA -0.003 4.307 4.320 -0.016 0.000 0.216 187 A C 2.112 179.131 177.584 -0.941 0.000 1.181 187 A CA 1.655 53.209 52.037 -0.806 0.000 0.620 187 A CB -0.613 17.529 19.000 -1.430 0.000 0.819 187 A HN 0.668 nan 8.150 nan 0.000 0.442 188 L N -0.730 120.122 121.223 -0.619 0.000 2.046 188 L HA -0.155 4.176 4.340 -0.016 0.000 0.208 188 L C 2.279 179.111 176.870 -0.063 0.000 1.077 188 L CA 2.181 56.879 54.840 -0.235 0.000 0.747 188 L CB -0.707 41.505 42.059 0.255 0.000 0.896 188 L HN 0.703 nan 8.230 nan 0.000 0.432 189 W N 0.298 121.462 121.300 -0.227 0.000 2.355 189 W HA -0.244 4.410 4.660 -0.010 0.000 0.309 189 W C 2.178 178.620 176.519 -0.128 0.000 1.206 189 W CA 1.701 58.932 57.345 -0.190 0.000 1.284 189 W CB -0.166 29.135 29.460 -0.266 0.000 1.145 189 W HN 0.338 nan 8.180 nan 0.000 0.502 190 Q N 0.277 119.927 119.800 -0.251 0.000 2.135 190 Q HA -0.185 4.145 4.340 -0.016 0.000 0.204 190 Q C 2.478 178.284 176.000 -0.322 0.000 0.981 190 Q CA 1.887 57.492 55.803 -0.331 0.000 0.856 190 Q CB -0.575 28.037 28.738 -0.210 0.000 0.902 190 Q HN 0.312 nan 8.270 nan 0.000 0.425 191 A N 1.267 123.939 122.820 -0.247 0.000 1.968 191 A HA -0.098 4.213 4.320 -0.016 0.000 0.217 191 A C 1.966 179.476 177.584 -0.123 0.000 1.169 191 A CA 1.244 53.243 52.037 -0.064 0.000 0.638 191 A CB -0.420 18.707 19.000 0.212 0.000 0.812 191 A HN 0.532 nan 8.150 nan 0.000 0.446 192 I N -4.955 115.504 120.570 -0.185 0.000 4.139 192 I HA 0.449 4.609 4.170 -0.016 0.000 0.335 192 I C 1.913 177.771 176.117 -0.431 0.000 1.327 192 I CA 0.666 61.809 61.300 -0.262 0.000 1.112 192 I CB -0.013 37.978 38.000 -0.015 0.000 1.058 192 I HN 0.086 nan 8.210 nan 0.000 0.396 193 A N 2.222 124.604 122.820 -0.730 0.000 1.971 193 A HA -0.176 4.135 4.320 -0.016 0.000 0.222 193 A C 2.176 179.476 177.584 -0.473 0.000 1.182 193 A CA 2.233 53.630 52.037 -1.066 0.000 0.649 193 A CB -1.390 16.775 19.000 -1.392 0.000 0.818 193 A HN 0.612 nan 8.150 nan 0.000 0.458 194 G N -2.230 106.427 108.800 -0.238 0.000 3.088 194 G HA2 0.340 4.291 3.960 -0.016 0.000 0.217 194 G HA3 0.340 4.291 3.960 -0.016 0.000 0.217 194 G C 0.378 175.425 174.900 0.245 0.000 1.159 194 G CA -0.137 44.978 45.100 0.026 0.000 0.760 194 G HN 0.747 nan 8.290 nan 0.000 0.550 195 H N -0.241 118.745 119.070 -0.140 0.000 2.710 195 H HA 0.312 4.858 4.556 -0.016 0.000 0.361 195 H C -0.419 174.831 175.328 -0.130 0.000 1.175 195 H CA -1.021 54.964 56.048 -0.106 0.000 1.206 195 H CB 1.646 31.358 29.762 -0.082 0.000 1.750 195 H HN -0.035 nan 8.280 nan 0.000 0.553 196 E N 2.194 122.394 120.200 0.000 0.000 2.346 196 E HA 0.134 4.474 4.350 -0.016 0.000 0.317 196 E C -0.325 176.174 176.600 -0.167 0.000 1.404 196 E CA 0.123 56.443 56.400 -0.132 0.000 1.534 196 E CB -0.493 29.156 29.700 -0.084 0.000 1.309 196 E HN 0.340 nan 8.360 nan 0.000 0.499 197 I N 1.549 122.024 120.570 -0.158 0.000 2.355 197 I HA 0.257 4.417 4.170 -0.016 0.000 0.288 197 I C 0.092 176.135 176.117 -0.124 0.000 0.999 197 I CA -0.759 60.499 61.300 -0.070 0.000 1.163 197 I CB 0.546 38.567 38.000 0.035 0.000 1.316 197 I HN -0.015 nan 8.210 nan 0.000 0.454 198 F N 5.328 125.323 119.950 0.075 0.000 2.370 198 F HA 0.513 5.029 4.527 -0.018 0.000 0.319 198 F C 0.381 176.220 175.800 0.064 0.000 1.129 198 F CA -0.460 57.579 58.000 0.065 0.000 1.109 198 F CB 1.275 40.300 39.000 0.041 0.000 1.262 198 F HN 0.018 nan 8.300 nan 0.000 0.534 199 V N 3.111 123.181 119.914 0.259 0.000 2.656 199 V HA 0.447 4.557 4.120 -0.016 0.000 0.307 199 V C -0.460 175.678 176.094 0.072 0.000 1.051 199 V CA -0.827 61.558 62.300 0.142 0.000 0.893 199 V CB 2.136 34.024 31.823 0.108 0.000 0.999 199 V HN 0.486 nan 8.190 nan 0.000 0.426 200 I N 2.917 123.494 120.570 0.011 0.000 2.410 200 I HA 0.368 4.529 4.170 -0.016 0.000 0.286 200 I C -0.147 175.910 176.117 -0.101 0.000 1.009 200 I CA -0.133 61.138 61.300 -0.050 0.000 1.111 200 I CB 1.962 39.917 38.000 -0.075 0.000 1.262 200 I HN 0.582 nan 8.210 nan 0.000 0.443 201 S N 5.033 120.669 115.700 -0.107 0.000 2.461 201 S HA 0.166 4.627 4.470 -0.016 0.000 0.322 201 S C -0.396 174.128 174.600 -0.126 0.000 1.063 201 S CA -0.630 57.490 58.200 -0.134 0.000 1.120 201 S CB 0.361 63.487 63.200 -0.123 0.000 0.968 201 S HN 0.525 nan 8.310 nan 0.000 0.467 202 D N 4.156 124.486 120.400 -0.117 0.000 2.383 202 D HA 0.095 4.726 4.640 -0.016 0.000 0.245 202 D C 0.137 176.385 176.300 -0.087 0.000 1.263 202 D CA 0.090 54.043 54.000 -0.078 0.000 0.936 202 D CB 0.447 41.274 40.800 0.046 0.000 1.053 202 D HN 0.638 nan 8.370 nan 0.000 0.507 203 E N 2.589 122.696 120.200 -0.154 0.000 2.651 203 E HA 0.032 4.373 4.350 -0.016 0.000 0.213 203 E C 1.816 178.216 176.600 -0.333 0.000 1.028 203 E CA -0.125 56.170 56.400 -0.175 0.000 1.183 203 E CB 0.720 30.340 29.700 -0.132 0.000 1.188 203 E HN 0.420 nan 8.360 nan 0.000 0.444 204 V N -1.720 117.962 119.914 -0.385 0.000 2.469 204 V HA -0.256 3.855 4.120 -0.016 0.000 0.251 204 V C 1.200 176.888 176.094 -0.677 0.000 1.064 204 V CA 1.382 63.336 62.300 -0.576 0.000 1.066 204 V CB -0.775 30.628 31.823 -0.701 0.000 0.667 204 V HN 0.318 nan 8.190 nan 0.000 0.461 205 Y N 2.190 122.288 120.300 -0.337 0.000 2.645 205 Y HA 0.283 4.823 4.550 -0.016 0.000 0.307 205 Y C 2.195 177.840 175.900 -0.425 0.000 1.151 205 Y CA -0.076 57.799 58.100 -0.375 0.000 1.291 205 Y CB -0.785 37.448 38.460 -0.378 0.000 1.135 205 Y HN 0.530 nan 8.280 nan 0.000 0.523 206 E N -0.745 119.138 120.200 -0.528 0.000 2.209 206 E HA -0.249 4.092 4.350 -0.016 0.000 0.196 206 E C 0.330 176.530 176.600 -0.665 0.000 0.993 206 E CA 1.746 57.549 56.400 -0.995 0.000 0.819 206 E CB -0.433 28.597 29.700 -1.115 0.000 0.745 206 E HN 0.640 nan 8.360 nan 0.000 0.477 207 H N 0.007 118.968 119.070 -0.183 0.000 2.517 207 H HA 0.333 4.876 4.556 -0.022 0.000 0.282 207 H C 0.181 175.517 175.328 0.013 0.000 1.023 207 H CA -0.080 55.951 56.048 -0.028 0.000 1.169 207 H CB 0.327 30.104 29.762 0.025 0.000 1.454 207 H HN 0.126 nan 8.280 nan 0.000 0.556 208 I N 0.808 121.356 120.570 -0.036 0.000 2.998 208 I HA 0.102 4.262 4.170 -0.016 0.000 0.338 208 I C -0.379 175.453 176.117 -0.475 0.000 1.413 208 I CA -0.294 60.896 61.300 -0.183 0.000 0.880 208 I CB 0.289 38.140 38.000 -0.248 0.000 2.051 208 I HN 0.168 nan 8.210 nan 0.000 0.561 209 N N 0.970 119.489 118.700 -0.303 0.000 2.417 209 N HA 0.369 5.099 4.740 -0.016 0.000 0.274 209 N C 0.104 175.483 175.510 -0.218 0.000 0.987 209 N CA -0.530 52.375 53.050 -0.241 0.000 0.912 209 N CB 0.940 39.470 38.487 0.071 0.000 1.177 209 N HN 0.076 nan 8.380 nan 0.000 0.490 210 F N 0.893 120.941 119.950 0.163 0.000 2.773 210 F HA 0.275 4.794 4.527 -0.014 0.000 0.304 210 F C 1.084 176.956 175.800 0.121 0.000 1.129 210 F CA -0.357 57.729 58.000 0.144 0.000 1.378 210 F CB -0.358 38.719 39.000 0.128 0.000 1.095 210 F HN 0.285 nan 8.300 nan 0.000 0.565 211 S N 0.480 116.312 115.700 0.220 0.000 2.584 211 S HA -0.045 4.416 4.470 -0.016 0.000 0.270 211 S C 1.530 176.223 174.600 0.155 0.000 1.346 211 S CA -0.384 57.919 58.200 0.171 0.000 1.018 211 S CB 1.126 64.408 63.200 0.136 0.000 0.899 211 S HN 0.470 nan 8.310 nan 0.000 0.542 212 Q N 0.815 120.689 119.800 0.123 0.000 2.137 212 Q HA -0.161 4.170 4.340 -0.016 0.000 0.198 212 Q C 1.326 177.386 176.000 0.100 0.000 0.960 212 Q CA 1.232 57.098 55.803 0.104 0.000 0.847 212 Q CB -0.078 28.708 28.738 0.080 0.000 0.915 212 Q HN 0.681 nan 8.270 nan 0.000 0.448 213 Q N -0.124 119.734 119.800 0.097 0.000 2.230 213 Q HA 0.222 4.552 4.340 -0.016 0.000 0.202 213 Q C 0.851 176.923 176.000 0.120 0.000 0.963 213 Q CA 0.826 56.686 55.803 0.094 0.000 0.866 213 Q CB 0.102 28.889 28.738 0.082 0.000 0.931 213 Q HN 0.481 nan 8.270 nan 0.000 0.452 214 G N -0.046 108.837 108.800 0.138 0.000 2.631 214 G HA2 -0.255 3.696 3.960 -0.016 0.000 0.504 214 G HA3 -0.255 3.696 3.960 -0.016 0.000 0.504 214 G C -1.170 173.846 174.900 0.194 0.000 1.306 214 G CA -0.428 44.778 45.100 0.176 0.000 0.897 214 G HN 0.470 nan 8.290 nan 0.000 0.520 215 H N 0.601 119.757 119.070 0.145 0.000 2.975 215 H HA 0.569 5.113 4.556 -0.020 0.000 0.303 215 H C 0.741 176.149 175.328 0.134 0.000 1.023 215 H CA 1.013 57.138 56.048 0.128 0.000 1.473 215 H CB 0.579 30.410 29.762 0.115 0.000 1.498 215 H HN 1.166 nan 8.280 nan 0.000 0.549 216 A N 4.755 127.332 122.820 -0.406 0.000 2.276 216 A HA 0.418 4.728 4.320 -0.016 0.000 0.300 216 A C -0.029 177.188 177.584 -0.612 0.000 1.235 216 A CA -0.292 51.592 52.037 -0.256 0.000 0.867 216 A CB 0.402 19.465 19.000 0.105 0.000 1.137 216 A HN 0.687 nan 8.150 nan 0.000 0.527 217 S N 1.757 117.041 115.700 -0.694 0.000 2.593 217 S HA 0.337 4.797 4.470 -0.016 0.000 0.297 217 S C 1.021 175.037 174.600 -0.973 0.000 1.112 217 S CA -0.109 57.603 58.200 -0.813 0.000 1.043 217 S CB 1.598 64.070 63.200 -1.214 0.000 1.054 217 S HN 1.256 nan 8.310 nan 0.000 0.516 218 V N 5.363 124.673 119.914 -1.008 0.000 2.594 218 V HA -0.036 4.075 4.120 -0.016 0.000 0.253 218 V C 1.696 177.454 176.094 -0.561 0.000 1.069 218 V CA 1.816 63.494 62.300 -1.038 0.000 1.082 218 V CB -0.686 30.789 31.823 -0.580 0.000 0.680 218 V HN 0.856 nan 8.190 nan 0.000 0.469 219 L N 0.059 121.034 121.223 -0.414 0.000 2.465 219 L HA 0.024 4.354 4.340 -0.016 0.000 0.224 219 L C 2.441 179.200 176.870 -0.185 0.000 1.145 219 L CA 1.051 55.777 54.840 -0.190 0.000 0.834 219 L CB -0.629 41.517 42.059 0.145 0.000 0.944 219 L HN 0.427 nan 8.230 nan 0.000 0.451 220 A N -2.146 120.520 122.820 -0.257 0.000 2.218 220 A HA -0.061 4.249 4.320 -0.016 0.000 0.209 220 A C 0.924 178.395 177.584 -0.188 0.000 1.168 220 A CA 0.119 52.073 52.037 -0.137 0.000 0.804 220 A CB -0.337 18.599 19.000 -0.108 0.000 0.834 220 A HN 0.295 nan 8.150 nan 0.000 0.482 221 H N 0.437 119.299 119.070 -0.347 0.000 2.640 221 H HA 0.269 4.816 4.556 -0.016 0.000 0.297 221 H C -2.078 173.022 175.328 -0.381 0.000 1.073 221 H CA -1.956 53.894 56.048 -0.330 0.000 1.305 221 H CB 1.420 30.979 29.762 -0.338 0.000 1.404 221 H HN 0.029 nan 8.280 nan 0.000 0.459 222 P HA -0.201 nan 4.420 nan 0.000 0.216 222 P C 0.952 178.038 177.300 -0.357 0.000 1.154 222 P CA 1.593 64.465 63.100 -0.380 0.000 0.865 222 P CB 0.523 31.999 31.700 -0.374 0.000 0.789 223 Q N -1.459 118.089 119.800 -0.421 0.000 2.134 223 Q HA 0.069 4.399 4.340 -0.016 0.000 0.195 223 Q C 2.234 177.881 176.000 -0.587 0.000 0.958 223 Q CA 0.779 56.156 55.803 -0.711 0.000 0.840 223 Q CB -0.794 26.952 28.738 -1.654 0.000 0.918 223 Q HN 0.168 nan 8.270 nan 0.000 0.467 224 L N 0.744 121.723 121.223 -0.406 0.000 2.127 224 L HA -0.212 4.119 4.340 -0.016 0.000 0.211 224 L C 2.607 179.392 176.870 -0.141 0.000 1.089 224 L CA 1.206 55.918 54.840 -0.212 0.000 0.757 224 L CB -0.379 41.505 42.059 -0.291 0.000 0.899 224 L HN 0.254 nan 8.230 nan 0.000 0.434 225 R N 1.325 121.706 120.500 -0.200 0.000 2.096 225 R HA -0.233 4.097 4.340 -0.016 0.000 0.240 225 R C 1.725 177.949 176.300 -0.128 0.000 1.139 225 R CA 2.176 58.147 56.100 -0.216 0.000 0.952 225 R CB -0.330 29.745 30.300 -0.376 0.000 0.854 225 R HN 0.591 nan 8.270 nan 0.000 0.436 226 E N 0.492 120.623 120.200 -0.116 0.000 2.485 226 E HA -0.125 4.215 4.350 -0.016 0.000 0.194 226 E C 0.710 177.344 176.600 0.056 0.000 1.098 226 E CA 0.465 56.845 56.400 -0.032 0.000 0.878 226 E CB 0.002 29.677 29.700 -0.042 0.000 0.939 226 E HN 0.559 nan 8.360 nan 0.000 0.503 227 R N -0.643 119.904 120.500 0.079 0.000 2.518 227 R HA 0.484 4.815 4.340 -0.016 0.000 0.419 227 R C -0.289 176.155 176.300 0.240 0.000 0.902 227 R CA -0.080 56.136 56.100 0.192 0.000 1.146 227 R CB 0.708 31.071 30.300 0.105 0.000 1.652 227 R HN 0.072 nan 8.270 nan 0.000 0.555 228 A N 0.510 123.403 122.820 0.122 0.000 2.435 228 A HA 0.790 5.101 4.320 -0.016 0.000 0.296 228 A C -1.066 176.543 177.584 0.041 0.000 1.147 228 A CA -0.780 51.306 52.037 0.081 0.000 0.775 228 A CB 2.224 21.222 19.000 -0.003 0.000 1.340 228 A HN 0.034 nan 8.150 nan 0.000 0.427 229 V N 0.710 120.631 119.914 0.011 0.000 2.483 229 V HA 0.641 4.751 4.120 -0.016 0.000 0.297 229 V C 0.226 176.290 176.094 -0.050 0.000 1.027 229 V CA -0.323 61.968 62.300 -0.014 0.000 0.855 229 V CB 1.226 33.034 31.823 -0.026 0.000 0.995 229 V HN 1.268 nan 8.190 nan 0.000 0.424 230 A N 4.944 127.734 122.820 -0.051 0.000 2.292 230 A HA 0.831 5.141 4.320 -0.016 0.000 0.319 230 A C -0.589 176.907 177.584 -0.146 0.000 1.206 230 A CA -0.462 51.518 52.037 -0.095 0.000 0.835 230 A CB 1.178 20.136 19.000 -0.070 0.000 1.164 230 A HN 0.669 nan 8.150 nan 0.000 0.505 231 V N 2.558 122.351 119.914 -0.202 0.000 2.459 231 V HA 0.561 4.672 4.120 -0.016 0.000 0.295 231 V C 0.213 176.040 176.094 -0.446 0.000 1.029 231 V CA -0.220 61.905 62.300 -0.291 0.000 0.874 231 V CB 1.591 33.301 31.823 -0.189 0.000 0.985 231 V HN 0.951 nan 8.190 nan 0.000 0.438 232 S N 2.417 117.667 115.700 -0.749 0.000 2.600 232 S HA 0.718 5.178 4.470 -0.016 0.000 0.300 232 S C -0.453 173.686 174.600 -0.769 0.000 1.087 232 S CA -0.639 57.026 58.200 -0.892 0.000 0.965 232 S CB 1.932 64.255 63.200 -1.461 0.000 1.089 232 S HN 0.765 nan 8.310 nan 0.000 0.496 233 S N 0.658 115.998 115.700 -0.601 0.000 2.733 233 S HA 0.507 4.967 4.470 -0.016 0.000 0.294 233 S C -0.250 174.192 174.600 -0.264 0.000 1.149 233 S CA -0.612 57.354 58.200 -0.391 0.000 1.034 233 S CB 0.037 63.051 63.200 -0.310 0.000 1.015 233 S HN 0.482 nan 8.310 nan 0.000 0.486 234 F N 3.348 123.326 119.950 0.047 0.000 2.325 234 F HA 0.189 4.701 4.527 -0.025 0.000 0.299 234 F C 2.497 178.357 175.800 0.101 0.000 1.090 234 F CA 1.171 59.264 58.000 0.155 0.000 1.392 234 F CB -0.684 38.491 39.000 0.293 0.000 1.053 234 F HN 0.738 nan 8.300 nan 0.000 0.521 235 G N -0.020 108.914 108.800 0.224 0.000 2.432 235 G HA2 -0.192 3.759 3.960 -0.016 0.000 0.219 235 G HA3 -0.192 3.759 3.960 -0.016 0.000 0.219 235 G C 1.907 176.849 174.900 0.071 0.000 1.135 235 G CA 0.621 45.801 45.100 0.134 0.000 0.767 235 G HN 0.117 nan 8.290 nan 0.000 0.550 236 K N 0.300 120.693 120.400 -0.011 0.000 2.076 236 K HA 0.015 4.326 4.320 -0.016 0.000 0.204 236 K C 2.650 179.249 176.600 -0.002 0.000 1.051 236 K CA 1.202 57.467 56.287 -0.037 0.000 0.949 236 K CB -0.999 31.300 32.500 -0.336 0.000 0.726 236 K HN 0.220 nan 8.250 nan 0.000 0.443 237 T N 0.436 114.921 114.554 -0.114 0.000 2.821 237 T HA -0.088 4.252 4.350 -0.016 0.000 0.267 237 T C 1.145 175.538 174.700 -0.512 0.000 1.046 237 T CA 1.134 63.082 62.100 -0.253 0.000 1.139 237 T CB -0.196 68.436 68.868 -0.394 0.000 0.871 237 T HN 0.223 nan 8.240 nan 0.000 0.454 238 Y N 0.959 121.171 120.300 -0.147 0.000 2.625 238 Y HA 0.211 4.748 4.550 -0.022 0.000 0.285 238 Y C 0.503 176.194 175.900 -0.348 0.000 1.168 238 Y CA -0.748 57.125 58.100 -0.377 0.000 1.250 238 Y CB -0.430 37.825 38.460 -0.342 0.000 1.130 238 Y HN 0.284 nan 8.280 nan 0.000 0.526 239 H N -1.627 117.573 119.070 0.216 0.000 2.921 239 H HA -0.225 4.323 4.556 -0.014 0.000 0.281 239 H C -0.269 175.059 175.328 0.000 0.000 1.165 239 H CA 1.157 57.298 56.048 0.156 0.000 1.151 239 H CB -2.048 27.881 29.762 0.279 0.000 1.311 239 H HN 0.501 nan 8.280 nan 0.000 0.361 240 M N 0.860 120.452 119.600 -0.014 0.000 1.986 240 M HA 0.127 4.597 4.480 -0.016 0.000 0.247 240 M C 1.350 177.630 176.300 -0.033 0.000 0.851 240 M CA 0.121 55.331 55.300 -0.151 0.000 0.785 240 M CB 1.102 33.310 32.600 -0.654 0.000 1.554 240 M HN 0.162 nan 8.290 nan 0.000 0.361 241 T N -2.649 111.927 114.554 0.036 0.000 2.929 241 T HA -0.081 4.259 4.350 -0.016 0.000 0.271 241 T C 1.674 176.420 174.700 0.077 0.000 1.085 241 T CA 1.596 63.733 62.100 0.060 0.000 1.125 241 T CB -0.223 68.669 68.868 0.040 0.000 0.874 241 T HN 0.754 nan 8.240 nan 0.000 0.494 242 G N -0.702 108.161 108.800 0.104 0.000 2.848 242 G HA2 0.070 4.020 3.960 -0.016 0.000 0.208 242 G HA3 0.070 4.020 3.960 -0.016 0.000 0.208 242 G C 0.825 175.912 174.900 0.311 0.000 1.152 242 G CA -0.293 44.900 45.100 0.155 0.000 0.789 242 G HN 0.512 nan 8.290 nan 0.000 0.531 243 W N 0.304 121.621 121.300 0.028 0.000 2.770 243 W HA 0.290 4.939 4.660 -0.018 0.000 0.256 243 W C 0.740 177.293 176.519 0.055 0.000 1.291 243 W CA -0.456 56.913 57.345 0.041 0.000 1.396 243 W CB 0.339 29.833 29.460 0.056 0.000 1.114 243 W HN -0.043 nan 8.180 nan 0.000 0.637 244 K N 0.504 121.067 120.400 0.271 0.000 4.040 244 K HA -0.165 4.146 4.320 -0.016 0.000 0.279 244 K C -0.997 175.722 176.600 0.198 0.000 0.890 244 K CA 0.593 56.988 56.287 0.180 0.000 0.782 244 K CB -1.789 30.781 32.500 0.117 0.000 1.613 244 K HN -0.022 nan 8.250 nan 0.000 0.440 245 V N 0.266 120.340 119.914 0.267 0.000 2.524 245 V HA 0.694 4.804 4.120 -0.016 0.000 0.297 245 V C 0.824 177.129 176.094 0.352 0.000 1.035 245 V CA -0.219 62.277 62.300 0.326 0.000 0.867 245 V CB 2.170 34.241 31.823 0.414 0.000 1.004 245 V HN 0.614 nan 8.190 nan 0.000 0.426 246 G N 3.330 112.246 108.800 0.193 0.000 3.086 246 G HA2 0.915 4.865 3.960 -0.016 0.000 0.282 246 G HA3 0.915 4.865 3.960 -0.016 0.000 0.282 246 G C -1.463 173.478 174.900 0.067 0.000 1.343 246 G CA -0.559 44.523 45.100 -0.030 0.000 0.895 246 G HN 1.085 nan 8.290 nan 0.000 0.557 247 Y N -2.776 117.409 120.300 -0.191 0.000 2.774 247 Y HA 0.554 5.097 4.550 -0.012 0.000 0.346 247 Y C -0.652 175.163 175.900 -0.142 0.000 1.222 247 Y CA -2.045 55.967 58.100 -0.146 0.000 1.088 247 Y CB 0.370 38.759 38.460 -0.117 0.000 1.354 247 Y HN 1.122 nan 8.280 nan 0.000 0.455 248 C N 0.422 119.774 119.300 0.086 0.000 2.712 248 C HA 0.942 5.393 4.460 -0.016 0.000 0.308 248 C C -0.997 174.069 174.990 0.127 0.000 1.201 248 C CA -1.073 57.953 59.018 0.013 0.000 1.554 248 C CB 0.946 28.663 27.740 -0.038 0.000 2.117 248 C HN 0.843 nan 8.230 nan 0.000 0.480 249 V N 2.332 122.308 119.914 0.103 0.000 2.417 249 V HA 0.897 5.007 4.120 -0.016 0.000 0.291 249 V C 0.460 176.606 176.094 0.087 0.000 1.024 249 V CA 0.392 62.767 62.300 0.124 0.000 0.861 249 V CB 0.960 32.886 31.823 0.172 0.000 0.985 249 V HN 1.535 nan 8.190 nan 0.000 0.436 250 A N 6.268 129.138 122.820 0.083 0.000 2.601 250 A HA 0.907 5.218 4.320 -0.016 0.000 0.291 250 A C -3.265 174.363 177.584 0.073 0.000 1.075 250 A CA -1.517 50.559 52.037 0.067 0.000 0.671 250 A CB 1.863 20.882 19.000 0.031 0.000 1.277 250 A HN 0.571 nan 8.150 nan 0.000 0.417 251 P HA 0.276 nan 4.420 nan 0.000 0.267 251 P C 1.099 178.431 177.300 0.054 0.000 1.200 251 P CA 0.832 63.972 63.100 0.067 0.000 0.772 251 P CB 0.792 32.534 31.700 0.070 0.000 0.855 252 A N 5.525 128.375 122.820 0.050 0.000 1.915 252 A HA -0.203 4.107 4.320 -0.016 0.000 0.220 252 A C -0.457 177.147 177.584 0.033 0.000 1.198 252 A CA 2.258 54.317 52.037 0.038 0.000 0.647 252 A CB -2.587 16.434 19.000 0.036 0.000 0.825 252 A HN 0.521 nan 8.150 nan 0.000 0.456 253 P HA -0.080 nan 4.420 nan 0.000 0.217 253 P C 1.324 178.635 177.300 0.017 0.000 1.150 253 P CA 0.942 64.066 63.100 0.040 0.000 0.832 253 P CB -0.076 31.664 31.700 0.066 0.000 0.787 254 I N -1.526 119.051 120.570 0.013 0.000 2.406 254 I HA -0.143 4.017 4.170 -0.016 0.000 0.249 254 I C 2.121 178.215 176.117 -0.038 0.000 1.122 254 I CA 1.146 62.416 61.300 -0.049 0.000 1.431 254 I CB -0.564 37.409 38.000 -0.045 0.000 1.087 254 I HN -0.104 nan 8.210 nan 0.000 0.424 255 S N 0.894 116.591 115.700 -0.005 0.000 2.382 255 S HA -0.132 4.328 4.470 -0.016 0.000 0.228 255 S C 2.284 176.885 174.600 0.000 0.000 1.027 255 S CA 1.272 59.471 58.200 -0.001 0.000 0.991 255 S CB -0.275 62.932 63.200 0.012 0.000 0.823 255 S HN 0.519 nan 8.310 nan 0.000 0.469 256 A N 1.626 124.449 122.820 0.005 0.000 1.940 256 A HA -0.152 4.158 4.320 -0.016 0.000 0.219 256 A C 2.044 179.635 177.584 0.012 0.000 1.176 256 A CA 1.400 53.444 52.037 0.011 0.000 0.631 256 A CB -0.352 18.657 19.000 0.016 0.000 0.814 256 A HN 0.347 nan 8.150 nan 0.000 0.446 257 E N -0.316 119.882 120.200 -0.004 0.000 2.170 257 E HA 0.002 4.343 4.350 -0.016 0.000 0.191 257 E C 1.966 178.570 176.600 0.006 0.000 0.981 257 E CA 0.578 56.975 56.400 -0.005 0.000 0.830 257 E CB -0.363 29.309 29.700 -0.046 0.000 0.775 257 E HN 0.729 nan 8.360 nan 0.000 0.470 258 I N 0.935 121.502 120.570 -0.005 0.000 2.226 258 I HA -0.269 3.891 4.170 -0.016 0.000 0.245 258 I C 2.465 178.621 176.117 0.064 0.000 1.100 258 I CA 1.120 62.430 61.300 0.017 0.000 1.374 258 I CB -0.178 37.820 38.000 -0.004 0.000 1.057 258 I HN -0.002 nan 8.210 nan 0.000 0.413 259 R N 0.802 121.331 120.500 0.048 0.000 2.096 259 R HA -0.152 4.179 4.340 -0.016 0.000 0.235 259 R C 2.236 178.560 176.300 0.040 0.000 1.127 259 R CA 1.155 57.295 56.100 0.067 0.000 0.968 259 R CB -0.236 30.079 30.300 0.026 0.000 0.861 259 R HN 0.349 nan 8.270 nan 0.000 0.440 260 K N 0.126 120.558 120.400 0.052 0.000 2.147 260 K HA -0.091 4.219 4.320 -0.016 0.000 0.205 260 K C 1.969 178.663 176.600 0.157 0.000 1.049 260 K CA 1.173 57.516 56.287 0.093 0.000 0.936 260 K CB 0.095 32.669 32.500 0.123 0.000 0.722 260 K HN 0.035 nan 8.250 nan 0.000 0.446 261 V N 0.164 120.163 119.914 0.143 0.000 2.331 261 V HA -0.193 3.917 4.120 -0.016 0.000 0.242 261 V C 2.194 178.381 176.094 0.154 0.000 1.034 261 V CA 1.876 64.291 62.300 0.192 0.000 1.027 261 V CB -0.610 31.317 31.823 0.172 0.000 0.667 261 V HN 0.357 nan 8.190 nan 0.000 0.457 262 H N 1.226 120.323 119.070 0.044 0.000 2.357 262 H HA -0.293 4.254 4.556 -0.014 0.000 0.296 262 H C 2.264 177.547 175.328 -0.075 0.000 1.108 262 H CA 2.521 58.570 56.048 0.002 0.000 1.273 262 H CB -0.323 29.421 29.762 -0.030 0.000 1.367 262 H HN 0.562 nan 8.280 nan 0.000 0.498 263 Q N -0.889 118.602 119.800 -0.516 0.000 2.234 263 Q HA -0.195 4.136 4.340 -0.016 0.000 0.206 263 Q C 0.778 176.416 176.000 -0.604 0.000 0.980 263 Q CA 1.718 57.103 55.803 -0.697 0.000 0.869 263 Q CB -0.150 28.176 28.738 -0.686 0.000 0.912 263 Q HN 0.682 nan 8.270 nan 0.000 0.436 264 Y N -1.228 119.048 120.300 -0.040 0.000 2.467 264 Y HA 0.173 4.714 4.550 -0.015 0.000 0.250 264 Y C 1.149 177.043 175.900 -0.011 0.000 1.155 264 Y CA -0.323 57.776 58.100 -0.001 0.000 1.249 264 Y CB 0.481 38.950 38.460 0.015 0.000 1.146 264 Y HN 0.098 nan 8.280 nan 0.000 0.524 265 L N -0.351 120.896 121.223 0.041 0.000 2.071 265 L HA -0.026 4.304 4.340 -0.016 0.000 0.201 265 L C 2.145 179.016 176.870 0.003 0.000 1.076 265 L CA 2.358 57.215 54.840 0.029 0.000 0.755 265 L CB -0.483 41.610 42.059 0.056 0.000 0.915 265 L HN 0.316 nan 8.230 nan 0.000 0.445 266 T N -6.787 107.739 114.554 -0.047 0.000 2.993 266 T HA 0.130 4.470 4.350 -0.016 0.000 0.260 266 T C 1.068 175.777 174.700 0.015 0.000 0.939 266 T CA 0.407 62.515 62.100 0.013 0.000 0.886 266 T CB 0.086 69.005 68.868 0.085 0.000 1.209 266 T HN 0.086 nan 8.240 nan 0.000 0.518 267 F N 2.532 122.226 119.950 -0.426 0.000 2.551 267 F HA -0.340 4.179 4.527 -0.013 0.000 0.704 267 F C 0.198 175.816 175.800 -0.303 0.000 0.486 267 F CA 2.000 59.719 58.000 -0.468 0.000 0.741 267 F CB -1.441 37.357 39.000 -0.336 0.000 1.617 267 F HN 0.736 nan 8.300 nan 0.000 0.268 268 S N 0.244 115.902 115.700 -0.071 0.000 2.661 268 S HA 0.838 5.298 4.470 -0.016 0.000 0.285 268 S C -0.843 173.848 174.600 0.152 0.000 1.138 268 S CA -0.193 58.007 58.200 -0.000 0.000 0.855 268 S CB 2.476 65.750 63.200 0.123 0.000 1.136 268 S HN 0.717 nan 8.310 nan 0.000 0.484 269 V N 1.997 121.988 119.914 0.127 0.000 2.815 269 V HA 0.478 4.589 4.120 -0.016 0.000 0.314 269 V C 0.368 176.508 176.094 0.077 0.000 1.064 269 V CA -1.185 61.182 62.300 0.112 0.000 0.952 269 V CB 1.700 33.583 31.823 0.101 0.000 1.020 269 V HN 1.059 nan 8.190 nan 0.000 0.439 270 N N 2.011 120.739 118.700 0.047 0.000 1.939 270 N HA -0.128 4.602 4.740 -0.016 0.000 0.301 270 N C 1.178 176.674 175.510 -0.023 0.000 1.353 270 N CA 0.954 54.000 53.050 -0.006 0.000 0.851 270 N CB 0.824 39.279 38.487 -0.054 0.000 1.153 270 N HN 0.845 nan 8.380 nan 0.000 0.496 271 T N 4.745 119.286 114.554 -0.022 0.000 2.674 271 T HA -0.063 4.277 4.350 -0.016 0.000 0.265 271 T C -0.845 173.799 174.700 -0.094 0.000 1.039 271 T CA 1.364 63.439 62.100 -0.041 0.000 1.150 271 T CB -0.615 68.239 68.868 -0.023 0.000 0.864 271 T HN 0.604 nan 8.240 nan 0.000 0.427 272 P HA 0.038 nan 4.420 nan 0.000 0.218 272 P C 1.380 178.606 177.300 -0.123 0.000 1.149 272 P CA 1.168 64.211 63.100 -0.095 0.000 0.817 272 P CB -0.137 31.526 31.700 -0.062 0.000 0.785 273 A N 0.449 123.181 122.820 -0.147 0.000 1.898 273 A HA -0.202 4.108 4.320 -0.016 0.000 0.216 273 A C 2.411 179.949 177.584 -0.077 0.000 1.181 273 A CA 1.382 53.336 52.037 -0.138 0.000 0.620 273 A CB -1.330 17.573 19.000 -0.161 0.000 0.819 273 A HN 0.167 nan 8.150 nan 0.000 0.442 274 Q N -0.497 119.247 119.800 -0.093 0.000 2.084 274 Q HA -0.120 4.210 4.340 -0.016 0.000 0.202 274 Q C 2.084 177.973 176.000 -0.186 0.000 0.978 274 Q CA 1.486 57.221 55.803 -0.114 0.000 0.844 274 Q CB -0.329 28.364 28.738 -0.075 0.000 0.898 274 Q HN 0.682 nan 8.270 nan 0.000 0.426 275 L N -0.005 121.061 121.223 -0.262 0.000 2.093 275 L HA -0.150 4.180 4.340 -0.016 0.000 0.208 275 L C 2.511 179.206 176.870 -0.291 0.000 1.085 275 L CA 0.863 55.443 54.840 -0.432 0.000 0.755 275 L CB -0.555 40.922 42.059 -0.971 0.000 0.904 275 L HN 0.191 nan 8.230 nan 0.000 0.435 276 A N 0.225 122.963 122.820 -0.137 0.000 1.877 276 A HA -0.173 4.137 4.320 -0.016 0.000 0.216 276 A C 2.257 179.771 177.584 -0.117 0.000 1.186 276 A CA 1.479 53.519 52.037 0.004 0.000 0.620 276 A CB -0.732 18.317 19.000 0.082 0.000 0.822 276 A HN 0.339 nan 8.150 nan 0.000 0.443 277 L N -0.771 120.336 121.223 -0.194 0.000 2.046 277 L HA -0.204 4.126 4.340 -0.016 0.000 0.208 277 L C 3.105 179.779 176.870 -0.327 0.000 1.077 277 L CA 1.072 55.675 54.840 -0.395 0.000 0.747 277 L CB -0.525 41.149 42.059 -0.641 0.000 0.896 277 L HN 0.443 nan 8.230 nan 0.000 0.432 278 A N -0.161 122.520 122.820 -0.230 0.000 1.908 278 A HA -0.240 4.070 4.320 -0.016 0.000 0.218 278 A C 1.920 179.469 177.584 -0.059 0.000 1.181 278 A CA 2.034 53.989 52.037 -0.138 0.000 0.627 278 A CB -0.516 18.414 19.000 -0.116 0.000 0.818 278 A HN 0.370 nan 8.150 nan 0.000 0.445 279 D N -0.894 119.489 120.400 -0.028 0.000 2.097 279 D HA -0.157 4.473 4.640 -0.016 0.000 0.195 279 D C 1.824 178.211 176.300 0.144 0.000 0.989 279 D CA 1.757 55.802 54.000 0.075 0.000 0.827 279 D CB -0.423 40.426 40.800 0.082 0.000 0.966 279 D HN 0.396 nan 8.370 nan 0.000 0.456 280 M N 0.358 119.990 119.600 0.053 0.000 2.149 280 M HA -0.095 4.375 4.480 -0.016 0.000 0.261 280 M C 1.906 178.219 176.300 0.021 0.000 1.064 280 M CA 1.195 56.512 55.300 0.029 0.000 1.102 280 M CB -0.355 32.041 32.600 -0.341 0.000 1.369 280 M HN -0.035 nan 8.290 nan 0.000 0.408 281 L N -1.051 120.183 121.223 0.019 0.000 2.027 281 L HA -0.215 4.115 4.340 -0.016 0.000 0.206 281 L C 2.583 179.524 176.870 0.118 0.000 1.074 281 L CA 1.427 56.353 54.840 0.144 0.000 0.745 281 L CB -0.543 41.577 42.059 0.101 0.000 0.898 281 L HN 0.275 nan 8.230 nan 0.000 0.433 282 R N -0.421 120.115 120.500 0.059 0.000 2.066 282 R HA -0.091 4.239 4.340 -0.016 0.000 0.232 282 R C 2.411 178.716 176.300 0.009 0.000 1.131 282 R CA 1.307 57.429 56.100 0.037 0.000 0.955 282 R CB -0.447 29.868 30.300 0.025 0.000 0.851 282 R HN 0.336 nan 8.270 nan 0.000 0.432 283 A N 1.044 123.862 122.820 -0.004 0.000 1.873 283 A HA -0.115 4.195 4.320 -0.016 0.000 0.215 283 A C 0.759 178.252 177.584 -0.152 0.000 1.186 283 A CA 1.154 53.124 52.037 -0.110 0.000 0.616 283 A CB 0.036 18.895 19.000 -0.236 0.000 0.823 283 A HN 0.261 nan 8.150 nan 0.000 0.442 284 E N -0.958 119.176 120.200 -0.110 0.000 3.568 284 E HA 0.218 4.558 4.350 -0.016 0.000 0.213 284 E C -2.241 174.322 176.600 -0.062 0.000 1.197 284 E CA -1.616 54.724 56.400 -0.100 0.000 1.126 284 E CB 1.185 30.819 29.700 -0.109 0.000 1.285 284 E HN 0.282 nan 8.360 nan 0.000 0.418 285 P HA -0.164 nan 4.420 nan 0.000 0.222 285 P C 0.447 177.281 177.300 -0.776 0.000 1.147 285 P CA 0.950 63.845 63.100 -0.342 0.000 0.790 285 P CB 0.321 31.935 31.700 -0.143 0.000 0.780 286 E N -1.961 118.012 120.200 -0.379 0.000 2.338 286 E HA -0.196 4.145 4.350 -0.016 0.000 0.197 286 E C 1.906 178.338 176.600 -0.281 0.000 1.007 286 E CA 0.593 56.802 56.400 -0.318 0.000 0.849 286 E CB -1.061 28.538 29.700 -0.169 0.000 0.774 286 E HN 0.431 nan 8.360 nan 0.000 0.506 287 H N 0.280 119.176 119.070 -0.289 0.000 2.352 287 H HA -0.187 4.358 4.556 -0.019 0.000 0.299 287 H C 1.520 176.765 175.328 -0.139 0.000 1.097 287 H CA 1.947 57.915 56.048 -0.133 0.000 1.311 287 H CB 0.063 29.862 29.762 0.062 0.000 1.377 287 H HN 0.485 nan 8.280 nan 0.000 0.504 288 Y N -0.984 119.292 120.300 -0.039 0.000 2.490 288 Y HA 0.156 4.685 4.550 -0.035 0.000 0.285 288 Y C 2.537 178.363 175.900 -0.123 0.000 1.117 288 Y CA 0.043 57.989 58.100 -0.257 0.000 1.262 288 Y CB -0.717 37.235 38.460 -0.847 0.000 1.043 288 Y HN -0.034 nan 8.280 nan 0.000 0.553 289 L N 0.539 121.627 121.223 -0.225 0.000 2.217 289 L HA 0.009 4.340 4.340 -0.016 0.000 0.211 289 L C 2.356 179.235 176.870 0.014 0.000 1.107 289 L CA 1.037 55.849 54.840 -0.046 0.000 0.783 289 L CB -0.385 41.580 42.059 -0.157 0.000 0.919 289 L HN 0.435 nan 8.230 nan 0.000 0.442 290 A N -1.000 121.795 122.820 -0.041 0.000 2.308 290 A HA 0.168 4.478 4.320 -0.016 0.000 0.217 290 A C 2.078 179.718 177.584 0.094 0.000 1.216 290 A CA -0.114 51.931 52.037 0.012 0.000 0.864 290 A CB -0.109 18.861 19.000 -0.050 0.000 0.902 290 A HN 0.260 nan 8.150 nan 0.000 0.499 291 L N -0.182 121.110 121.223 0.115 0.000 2.046 291 L HA -0.115 4.215 4.340 -0.016 0.000 0.208 291 L C -0.591 176.565 176.870 0.477 0.000 1.077 291 L CA 1.556 56.569 54.840 0.290 0.000 0.747 291 L CB -1.126 41.126 42.059 0.322 0.000 0.896 291 L HN 0.235 nan 8.230 nan 0.000 0.432 292 P HA -0.150 nan 4.420 nan 0.000 0.214 292 P C 0.945 178.549 177.300 0.506 0.000 1.163 292 P CA 1.335 64.694 63.100 0.431 0.000 0.883 292 P CB 0.018 31.897 31.700 0.299 0.000 0.788 293 D N -1.642 118.955 120.400 0.329 0.000 2.178 293 D HA -0.164 4.467 4.640 -0.016 0.000 0.201 293 D C 1.679 178.107 176.300 0.214 0.000 0.980 293 D CA 0.888 55.028 54.000 0.234 0.000 0.842 293 D CB -0.824 40.066 40.800 0.150 0.000 0.948 293 D HN 0.124 nan 8.370 nan 0.000 0.472 294 F N 0.028 120.035 119.950 0.094 0.000 2.134 294 F HA -0.207 4.312 4.527 -0.015 0.000 0.299 294 F C 1.911 177.694 175.800 -0.028 0.000 1.097 294 F CA 1.353 59.328 58.000 -0.042 0.000 1.264 294 F CB -0.369 38.541 39.000 -0.150 0.000 1.001 294 F HN -0.033 nan 8.300 nan 0.000 0.479 295 Y N -0.573 119.895 120.300 0.279 0.000 2.448 295 Y HA 0.070 4.609 4.550 -0.018 0.000 0.289 295 Y C 2.622 178.663 175.900 0.234 0.000 1.114 295 Y CA 0.615 58.921 58.100 0.343 0.000 1.235 295 Y CB -0.283 38.616 38.460 0.733 0.000 1.045 295 Y HN -0.103 nan 8.280 nan 0.000 0.554 296 R N 0.480 121.145 120.500 0.276 0.000 2.096 296 R HA -0.209 4.121 4.340 -0.016 0.000 0.235 296 R C 2.324 178.491 176.300 -0.221 0.000 1.127 296 R CA 1.374 57.346 56.100 -0.213 0.000 0.968 296 R CB -0.131 30.113 30.300 -0.094 0.000 0.861 296 R HN 0.315 nan 8.270 nan 0.000 0.440 297 Q N 1.085 120.801 119.800 -0.141 0.000 2.119 297 Q HA -0.172 4.158 4.340 -0.016 0.000 0.201 297 Q C 1.452 177.328 176.000 -0.207 0.000 0.972 297 Q CA 1.672 57.370 55.803 -0.175 0.000 0.847 297 Q CB 0.108 28.739 28.738 -0.178 0.000 0.903 297 Q HN 0.317 nan 8.270 nan 0.000 0.433 298 K N -0.010 120.269 120.400 -0.201 0.000 2.062 298 K HA -0.087 4.223 4.320 -0.016 0.000 0.205 298 K C 2.337 178.770 176.600 -0.278 0.000 1.051 298 K CA 0.856 57.069 56.287 -0.125 0.000 0.941 298 K CB -0.170 32.374 32.500 0.073 0.000 0.719 298 K HN 0.102 nan 8.250 nan 0.000 0.440 299 R N 1.473 121.598 120.500 -0.626 0.000 2.080 299 R HA -0.182 4.149 4.340 -0.016 0.000 0.236 299 R C 1.234 177.182 176.300 -0.587 0.000 1.137 299 R CA 2.090 57.463 56.100 -1.211 0.000 0.943 299 R CB -0.198 29.329 30.300 -1.289 0.000 0.846 299 R HN 0.108 nan 8.270 nan 0.000 0.431 300 D N 0.525 120.682 120.400 -0.405 0.000 2.265 300 D HA -0.138 4.492 4.640 -0.016 0.000 0.208 300 D C 1.888 178.077 176.300 -0.185 0.000 0.977 300 D CA 0.958 54.803 54.000 -0.258 0.000 0.871 300 D CB -0.119 40.560 40.800 -0.203 0.000 0.925 300 D HN 0.387 nan 8.370 nan 0.000 0.485 301 I N 0.035 120.498 120.570 -0.177 0.000 2.226 301 I HA -0.252 3.908 4.170 -0.016 0.000 0.245 301 I C 1.974 178.035 176.117 -0.094 0.000 1.100 301 I CA 0.580 61.812 61.300 -0.113 0.000 1.374 301 I CB 0.021 37.967 38.000 -0.090 0.000 1.057 301 I HN 0.018 nan 8.210 nan 0.000 0.413 302 L N -0.161 120.990 121.223 -0.119 0.000 2.131 302 L HA -0.089 4.242 4.340 -0.016 0.000 0.206 302 L C 2.379 179.204 176.870 -0.075 0.000 1.087 302 L CA 1.380 56.176 54.840 -0.074 0.000 0.767 302 L CB -0.731 41.294 42.059 -0.057 0.000 0.917 302 L HN 0.006 nan 8.230 nan 0.000 0.441 303 V N 0.002 119.842 119.914 -0.124 0.000 2.343 303 V HA -0.259 3.852 4.120 -0.016 0.000 0.247 303 V C 2.267 178.322 176.094 -0.065 0.000 1.051 303 V CA 1.589 63.831 62.300 -0.097 0.000 1.036 303 V CB -0.597 31.145 31.823 -0.135 0.000 0.654 303 V HN 0.488 nan 8.190 nan 0.000 0.451 304 N N 0.335 118.992 118.700 -0.071 0.000 2.216 304 N HA -0.045 4.685 4.740 -0.016 0.000 0.183 304 N C 1.944 177.434 175.510 -0.034 0.000 1.017 304 N CA 1.485 54.505 53.050 -0.050 0.000 0.861 304 N CB -0.426 38.029 38.487 -0.054 0.000 0.986 304 N HN 0.465 nan 8.380 nan 0.000 0.428 305 A N 1.617 124.418 122.820 -0.033 0.000 1.873 305 A HA -0.081 4.229 4.320 -0.016 0.000 0.218 305 A C 2.069 179.648 177.584 -0.008 0.000 1.193 305 A CA 1.103 53.129 52.037 -0.019 0.000 0.629 305 A CB -0.852 18.139 19.000 -0.015 0.000 0.826 305 A HN 0.249 nan 8.150 nan 0.000 0.447 306 L N 0.446 121.666 121.223 -0.004 0.000 2.627 306 L HA -0.002 4.328 4.340 -0.016 0.000 0.233 306 L C 1.786 178.660 176.870 0.006 0.000 1.144 306 L CA 0.126 54.972 54.840 0.010 0.000 0.892 306 L CB -0.535 41.539 42.059 0.025 0.000 1.039 306 L HN 0.449 nan 8.230 nan 0.000 0.442 307 N N 0.505 119.202 118.700 -0.004 0.000 2.521 307 N HA -0.116 4.615 4.740 -0.016 0.000 0.188 307 N C 1.162 176.671 175.510 -0.001 0.000 1.146 307 N CA 0.867 53.914 53.050 -0.006 0.000 0.893 307 N CB 0.457 38.935 38.487 -0.015 0.000 0.975 307 N HN 0.424 nan 8.380 nan 0.000 0.451 308 E N -1.054 119.148 120.200 0.002 0.000 2.603 308 E HA 0.053 4.394 4.350 -0.016 0.000 0.224 308 E C -0.090 176.517 176.600 0.011 0.000 0.896 308 E CA -0.111 56.292 56.400 0.005 0.000 1.224 308 E CB 0.694 30.395 29.700 0.002 0.000 1.206 308 E HN 0.059 nan 8.360 nan 0.000 0.576 309 S N 0.361 116.070 115.700 0.014 0.000 2.617 309 S HA 0.154 4.614 4.470 -0.016 0.000 0.259 309 S C 1.089 175.707 174.600 0.030 0.000 1.301 309 S CA -0.214 57.999 58.200 0.022 0.000 0.984 309 S CB 0.815 64.029 63.200 0.024 0.000 0.954 309 S HN 0.096 nan 8.310 nan 0.000 0.572 310 R N 0.354 120.879 120.500 0.043 0.000 2.300 310 R HA 0.256 4.586 4.340 -0.016 0.000 0.199 310 R C -0.029 176.301 176.300 0.051 0.000 0.920 310 R CA -0.014 56.112 56.100 0.044 0.000 1.046 310 R CB -0.311 30.020 30.300 0.052 0.000 0.984 310 R HN 0.487 nan 8.270 nan 0.000 0.493 311 L N 1.754 123.018 121.223 0.069 0.000 2.439 311 L HA 0.074 4.404 4.340 -0.016 0.000 0.269 311 L C 0.612 177.512 176.870 0.050 0.000 1.179 311 L CA 0.216 55.106 54.840 0.084 0.000 0.828 311 L CB 0.400 42.532 42.059 0.122 0.000 1.106 311 L HN -0.040 nan 8.230 nan 0.000 0.467 312 E N 2.476 122.698 120.200 0.037 0.000 2.235 312 E HA 0.572 4.912 4.350 -0.016 0.000 0.265 312 E C -0.776 175.843 176.600 0.032 0.000 0.940 312 E CA -0.682 55.729 56.400 0.018 0.000 0.819 312 E CB 2.625 32.320 29.700 -0.008 0.000 1.206 312 E HN 0.222 nan 8.360 nan 0.000 0.409 313 I N 1.865 122.450 120.570 0.024 0.000 2.569 313 I HA 0.378 4.538 4.170 -0.016 0.000 0.296 313 I C 0.209 176.346 176.117 0.033 0.000 1.028 313 I CA -0.707 60.615 61.300 0.038 0.000 1.082 313 I CB 1.053 39.069 38.000 0.026 0.000 1.264 313 I HN 0.277 nan 8.210 nan 0.000 0.429 314 L N 4.753 126.011 121.223 0.058 0.000 2.375 314 L HA 0.466 4.796 4.340 -0.016 0.000 0.268 314 L C -2.161 174.762 176.870 0.088 0.000 1.058 314 L CA -1.798 53.079 54.840 0.062 0.000 0.803 314 L CB 0.818 42.939 42.059 0.103 0.000 1.212 314 L HN 0.259 nan 8.230 nan 0.000 0.451 315 P HA -0.048 nan 4.420 nan 0.000 0.262 315 P C -0.721 176.677 177.300 0.162 0.000 1.199 315 P CA -0.140 63.040 63.100 0.133 0.000 0.763 315 P CB 0.187 32.002 31.700 0.191 0.000 0.790 316 C N 4.887 124.273 119.300 0.144 0.000 2.200 316 C HA 0.219 4.670 4.460 -0.016 0.000 0.328 316 C C 1.358 176.547 174.990 0.332 0.000 1.148 316 C CA -0.178 58.972 59.018 0.221 0.000 1.624 316 C CB -1.267 26.592 27.740 0.199 0.000 2.167 316 C HN 0.655 nan 8.230 nan 0.000 0.484 317 E N 3.450 123.849 120.200 0.332 0.000 2.400 317 E HA 0.318 4.658 4.350 -0.016 0.000 0.195 317 E C 1.011 177.809 176.600 0.329 0.000 1.012 317 E CA 0.312 56.928 56.400 0.359 0.000 0.875 317 E CB 0.497 30.325 29.700 0.212 0.000 0.859 317 E HN 0.833 nan 8.360 nan 0.000 0.498 318 G N 0.887 109.825 108.800 0.229 0.000 2.608 318 G HA2 0.432 4.382 3.960 -0.016 0.000 0.291 318 G HA3 0.432 4.382 3.960 -0.016 0.000 0.291 318 G C -0.598 174.240 174.900 -0.102 0.000 1.425 318 G CA -0.137 44.898 45.100 -0.109 0.000 0.787 318 G HN 0.198 nan 8.290 nan 0.000 0.484 319 T N -3.188 111.139 114.554 -0.378 0.000 0.541 319 T HA -0.243 4.098 4.350 -0.016 0.000 0.774 319 T C 0.295 174.637 174.700 -0.597 0.000 0.992 319 T CA 1.180 62.818 62.100 -0.771 0.000 4.077 319 T CB -1.363 67.016 68.868 -0.815 0.000 2.303 319 T HN 2.164 nan 8.240 nan 0.000 0.398 320 Y N -0.006 119.624 120.300 -1.117 0.000 2.746 320 Y HA 0.697 5.238 4.550 -0.016 0.000 0.312 320 Y C -0.020 174.833 175.900 -1.745 0.000 1.117 320 Y CA -1.712 55.432 58.100 -1.594 0.000 1.324 320 Y CB -0.082 37.447 38.460 -1.552 0.000 1.173 320 Y HN 0.457 nan 8.280 nan 0.000 0.529 321 F N 1.851 121.576 119.950 -0.375 0.000 2.523 321 F HA 0.691 5.209 4.527 -0.016 0.000 0.329 321 F C -0.619 175.328 175.800 0.246 0.000 1.061 321 F CA -1.877 56.068 58.000 -0.093 0.000 0.967 321 F CB 1.933 40.827 39.000 -0.178 0.000 1.218 321 F HN -0.021 nan 8.300 nan 0.000 0.480 322 L N 2.271 123.773 121.223 0.466 0.000 2.445 322 L HA 0.608 4.939 4.340 -0.016 0.000 0.262 322 L C -1.816 175.185 176.870 0.219 0.000 0.974 322 L CA -0.380 54.674 54.840 0.357 0.000 0.822 322 L CB 1.938 44.221 42.059 0.372 0.000 1.339 322 L HN 0.479 nan 8.230 nan 0.000 0.409 323 L N 5.102 126.420 121.223 0.159 0.000 2.295 323 L HA 0.669 4.999 4.340 -0.016 0.000 0.285 323 L C -0.879 176.075 176.870 0.139 0.000 1.035 323 L CA -0.893 54.027 54.840 0.135 0.000 0.806 323 L CB 1.785 43.919 42.059 0.125 0.000 1.214 323 L HN 0.361 nan 8.230 nan 0.000 0.426 324 V N 2.148 122.157 119.914 0.157 0.000 2.495 324 V HA 0.284 4.395 4.120 -0.016 0.000 0.298 324 V C -0.421 175.758 176.094 0.142 0.000 1.031 324 V CA -0.688 61.702 62.300 0.150 0.000 0.871 324 V CB 2.104 34.039 31.823 0.186 0.000 0.988 324 V HN 0.648 nan 8.190 nan 0.000 0.432 325 D N 3.534 123.973 120.400 0.065 0.000 2.280 325 D HA 0.217 4.847 4.640 -0.016 0.000 0.236 325 D C -0.217 176.047 176.300 -0.061 0.000 1.082 325 D CA -0.347 53.623 54.000 -0.049 0.000 0.834 325 D CB 1.628 42.381 40.800 -0.079 0.000 1.100 325 D HN 0.662 nan 8.370 nan 0.000 0.486 326 Y N 1.696 121.892 120.300 -0.173 0.000 2.607 326 Y HA 0.313 4.853 4.550 -0.016 0.000 0.266 326 Y C 1.553 177.314 175.900 -0.233 0.000 1.178 326 Y CA -0.632 57.309 58.100 -0.265 0.000 1.226 326 Y CB -0.124 37.895 38.460 -0.734 0.000 1.144 326 Y HN 0.125 nan 8.280 nan 0.000 0.528 327 S N 1.495 116.966 115.700 -0.381 0.000 2.372 327 S HA -0.323 4.137 4.470 -0.016 0.000 0.227 327 S C 2.210 176.754 174.600 -0.094 0.000 1.044 327 S CA 1.997 60.039 58.200 -0.264 0.000 1.050 327 S CB -0.593 62.480 63.200 -0.211 0.000 0.901 327 S HN 0.752 nan 8.310 nan 0.000 0.447 328 A N 0.151 122.945 122.820 -0.045 0.000 2.209 328 A HA 0.150 4.461 4.320 -0.016 0.000 0.212 328 A C 1.953 179.564 177.584 0.045 0.000 1.158 328 A CA 0.750 52.787 52.037 -0.001 0.000 0.742 328 A CB -0.255 18.748 19.000 0.005 0.000 0.790 328 A HN 0.373 nan 8.150 nan 0.000 0.472 329 V N -1.842 118.125 119.914 0.089 0.000 3.048 329 V HA 0.182 4.293 4.120 -0.016 0.000 0.241 329 V C 0.968 177.145 176.094 0.139 0.000 1.129 329 V CA 1.237 63.631 62.300 0.158 0.000 1.128 329 V CB 0.508 32.496 31.823 0.276 0.000 0.849 329 V HN 0.436 nan 8.190 nan 0.000 0.475 330 S N -0.807 114.980 115.700 0.145 0.000 2.579 330 S HA 0.399 4.860 4.470 -0.016 0.000 0.272 330 S C 0.581 175.235 174.600 0.089 0.000 1.141 330 S CA 0.292 58.537 58.200 0.075 0.000 0.843 330 S CB 2.108 65.366 63.200 0.096 0.000 1.122 330 S HN 0.404 nan 8.310 nan 0.000 0.468 331 T N 0.906 115.477 114.554 0.028 0.000 3.069 331 T HA 0.394 4.735 4.350 -0.016 0.000 0.252 331 T C 0.623 175.359 174.700 0.060 0.000 1.053 331 T CA -0.141 61.975 62.100 0.026 0.000 0.964 331 T CB -0.487 68.374 68.868 -0.012 0.000 1.005 331 T HN 0.419 nan 8.240 nan 0.000 0.532 332 L N 2.270 123.549 121.223 0.092 0.000 2.439 332 L HA 0.296 4.627 4.340 -0.016 0.000 0.269 332 L C 0.384 177.384 176.870 0.216 0.000 1.179 332 L CA -0.575 54.330 54.840 0.107 0.000 0.828 332 L CB 0.288 42.392 42.059 0.075 0.000 1.106 332 L HN 0.174 nan 8.230 nan 0.000 0.467 333 D N 1.079 121.579 120.400 0.166 0.000 2.360 333 D HA -0.054 4.577 4.640 -0.016 0.000 0.242 333 D C 0.737 177.213 176.300 0.293 0.000 1.184 333 D CA -0.182 53.939 54.000 0.202 0.000 0.930 333 D CB 0.811 41.687 40.800 0.127 0.000 1.161 333 D HN 0.579 nan 8.370 nan 0.000 0.447 334 D N -0.035 120.575 120.400 0.350 0.000 2.182 334 D HA -0.160 4.470 4.640 -0.016 0.000 0.201 334 D C 1.688 178.134 176.300 0.243 0.000 0.986 334 D CA 0.921 55.148 54.000 0.377 0.000 0.847 334 D CB -0.467 40.572 40.800 0.399 0.000 0.942 334 D HN 0.164 nan 8.370 nan 0.000 0.467 335 V N 1.492 121.504 119.914 0.164 0.000 2.307 335 V HA -0.202 3.909 4.120 -0.016 0.000 0.245 335 V C 2.554 178.699 176.094 0.085 0.000 1.045 335 V CA 2.038 64.394 62.300 0.093 0.000 1.024 335 V CB -0.495 31.360 31.823 0.054 0.000 0.651 335 V HN 0.219 nan 8.190 nan 0.000 0.449 336 E N -0.219 120.039 120.200 0.098 0.000 2.150 336 E HA -0.230 4.110 4.350 -0.016 0.000 0.193 336 E C 2.080 178.740 176.600 0.100 0.000 0.985 336 E CA 1.257 57.704 56.400 0.079 0.000 0.814 336 E CB -0.569 29.169 29.700 0.065 0.000 0.752 336 E HN 0.625 nan 8.360 nan 0.000 0.466 337 F N 1.766 121.695 119.950 -0.035 0.000 2.102 337 F HA -0.196 4.322 4.527 -0.016 0.000 0.298 337 F C 2.322 178.130 175.800 0.013 0.000 1.105 337 F CA 1.339 59.278 58.000 -0.101 0.000 1.239 337 F CB -0.215 38.454 39.000 -0.550 0.000 0.991 337 F HN -0.025 nan 8.300 nan 0.000 0.474 338 C N 0.621 119.939 119.300 0.029 0.000 2.422 338 C HA -0.163 4.287 4.460 -0.016 0.000 0.279 338 C C 2.756 177.684 174.990 -0.104 0.000 1.305 338 C CA 0.785 59.776 59.018 -0.045 0.000 1.757 338 C CB -1.066 26.700 27.740 0.044 0.000 1.962 338 C HN 0.537 nan 8.230 nan 0.000 0.499 339 Q N -0.830 118.939 119.800 -0.053 0.000 2.046 339 Q HA -0.212 4.118 4.340 -0.016 0.000 0.200 339 Q C 1.934 177.876 176.000 -0.097 0.000 0.975 339 Q CA 1.637 57.399 55.803 -0.067 0.000 0.836 339 Q CB -0.664 28.061 28.738 -0.021 0.000 0.896 339 Q HN 0.912 nan 8.270 nan 0.000 0.428 340 W N 1.463 122.603 121.300 -0.267 0.000 2.338 340 W HA -0.214 4.436 4.660 -0.016 0.000 0.304 340 W C 1.967 178.279 176.519 -0.344 0.000 1.212 340 W CA 1.305 58.474 57.345 -0.292 0.000 1.264 340 W CB -0.437 28.850 29.460 -0.289 0.000 1.142 340 W HN 0.177 nan 8.180 nan 0.000 0.512 341 L N 0.492 121.448 121.223 -0.446 0.000 2.046 341 L HA -0.165 4.166 4.340 -0.016 0.000 0.208 341 L C 2.382 179.011 176.870 -0.402 0.000 1.077 341 L CA 2.705 57.202 54.840 -0.571 0.000 0.747 341 L CB -1.231 40.521 42.059 -0.512 0.000 0.896 341 L HN -0.074 nan 8.230 nan 0.000 0.432 342 T N -1.206 113.167 114.554 -0.301 0.000 2.777 342 T HA -0.220 4.120 4.350 -0.016 0.000 0.266 342 T C 1.757 176.266 174.700 -0.319 0.000 1.040 342 T CA 1.667 63.627 62.100 -0.234 0.000 1.141 342 T CB -0.112 68.654 68.868 -0.170 0.000 0.868 342 T HN 0.466 nan 8.240 nan 0.000 0.444 343 Q N -0.018 119.512 119.800 -0.450 0.000 2.137 343 Q HA -0.058 4.272 4.340 -0.016 0.000 0.198 343 Q C 1.895 177.609 176.000 -0.476 0.000 0.960 343 Q CA 0.888 56.341 55.803 -0.582 0.000 0.847 343 Q CB 0.237 28.623 28.738 -0.588 0.000 0.915 343 Q HN 0.336 nan 8.270 nan 0.000 0.448 344 E N -0.877 118.922 120.200 -0.668 0.000 2.364 344 E HA -0.008 4.333 4.350 -0.016 0.000 0.196 344 E C 0.865 176.910 176.600 -0.924 0.000 0.990 344 E CA 0.578 56.479 56.400 -0.832 0.000 0.886 344 E CB 0.526 29.458 29.700 -1.280 0.000 0.866 344 E HN 0.428 nan 8.360 nan 0.000 0.493 345 H N -0.879 117.868 119.070 -0.538 0.000 3.078 345 H HA 0.220 4.767 4.556 -0.016 0.000 0.263 345 H C 0.718 175.906 175.328 -0.232 0.000 1.177 345 H CA 0.500 56.330 56.048 -0.365 0.000 1.128 345 H CB 1.182 30.695 29.762 -0.416 0.000 1.623 345 H HN 0.184 nan 8.280 nan 0.000 0.592 346 G N 1.726 110.438 108.800 -0.147 0.000 2.283 346 G HA2 -0.260 3.691 3.960 -0.016 0.000 0.280 346 G HA3 -0.260 3.691 3.960 -0.016 0.000 0.280 346 G C -0.104 174.765 174.900 -0.052 0.000 1.029 346 G CA 0.686 45.736 45.100 -0.083 0.000 0.840 346 G HN 0.212 nan 8.290 nan 0.000 0.505 347 V N -0.122 119.750 119.914 -0.069 0.000 2.482 347 V HA 0.757 4.867 4.120 -0.016 0.000 0.295 347 V C 0.469 176.538 176.094 -0.041 0.000 1.026 347 V CA -0.595 61.685 62.300 -0.034 0.000 0.856 347 V CB 1.597 33.411 31.823 -0.015 0.000 1.001 347 V HN 1.096 nan 8.190 nan 0.000 0.424 348 A N 4.055 126.865 122.820 -0.016 0.000 2.328 348 A HA 0.920 5.230 4.320 -0.016 0.000 0.284 348 A C 0.272 177.872 177.584 0.026 0.000 1.160 348 A CA 0.300 52.331 52.037 -0.011 0.000 0.818 348 A CB 0.791 19.789 19.000 -0.002 0.000 1.087 348 A HN 1.421 nan 8.150 nan 0.000 0.504 349 A N 2.332 125.171 122.820 0.031 0.000 2.485 349 A HA 0.794 5.104 4.320 -0.016 0.000 0.292 349 A C -0.902 176.716 177.584 0.056 0.000 1.147 349 A CA -0.537 51.548 52.037 0.080 0.000 0.750 349 A CB 1.001 20.079 19.000 0.131 0.000 1.331 349 A HN 0.640 nan 8.150 nan 0.000 0.419 350 I N 1.952 122.572 120.570 0.083 0.000 2.406 350 I HA 0.360 4.520 4.170 -0.016 0.000 0.290 350 I C -2.369 173.812 176.117 0.108 0.000 0.999 350 I CA -2.267 59.050 61.300 0.027 0.000 1.124 350 I CB 1.547 39.570 38.000 0.039 0.000 1.289 350 I HN 0.388 nan 8.210 nan 0.000 0.441 351 P HA 0.027 nan 4.420 nan 0.000 0.271 351 P C 0.706 178.114 177.300 0.180 0.000 1.216 351 P CA -0.365 62.822 63.100 0.144 0.000 0.771 351 P CB 1.542 33.302 31.700 0.099 0.000 0.864 352 L N 4.100 125.454 121.223 0.220 0.000 2.201 352 L HA -0.156 4.175 4.340 -0.016 0.000 0.212 352 L C 2.464 179.373 176.870 0.064 0.000 1.105 352 L CA 2.124 57.069 54.840 0.174 0.000 0.775 352 L CB -1.222 40.862 42.059 0.041 0.000 0.913 352 L HN 0.433 nan 8.230 nan 0.000 0.440 353 S N -1.331 114.424 115.700 0.092 0.000 2.419 353 S HA -0.155 4.306 4.470 -0.016 0.000 0.233 353 S C 1.961 176.568 174.600 0.012 0.000 1.016 353 S CA 1.126 59.372 58.200 0.077 0.000 0.974 353 S CB -1.440 61.869 63.200 0.182 0.000 0.786 353 S HN 0.402 nan 8.310 nan 0.000 0.492 354 V N -2.083 117.791 119.914 -0.068 0.000 2.913 354 V HA 0.139 4.249 4.120 -0.016 0.000 0.260 354 V C 1.702 177.630 176.094 -0.278 0.000 1.098 354 V CA 1.044 63.211 62.300 -0.221 0.000 1.121 354 V CB -1.451 30.119 31.823 -0.421 0.000 0.714 354 V HN 0.414 nan 8.190 nan 0.000 0.487 355 F N 0.382 120.284 119.950 -0.081 0.000 2.797 355 F HA 0.369 4.887 4.527 -0.016 0.000 0.302 355 F C 1.114 176.880 175.800 -0.056 0.000 1.130 355 F CA -0.297 57.662 58.000 -0.068 0.000 1.387 355 F CB -0.267 38.663 39.000 -0.116 0.000 1.107 355 F HN 0.198 nan 8.300 nan 0.000 0.577 356 C N -0.012 119.335 119.300 0.078 0.000 2.379 356 C HA 0.666 5.116 4.460 -0.016 0.000 0.323 356 C C 1.712 176.755 174.990 0.090 0.000 1.262 356 C CA -0.885 58.187 59.018 0.088 0.000 1.581 356 C CB 0.770 28.556 27.740 0.076 0.000 2.221 356 C HN 0.471 nan 8.230 nan 0.000 0.497 357 A N 1.747 124.627 122.820 0.100 0.000 1.929 357 A HA 0.008 4.318 4.320 -0.016 0.000 0.216 357 A C 0.640 178.273 177.584 0.083 0.000 1.176 357 A CA 1.443 53.527 52.037 0.078 0.000 0.628 357 A CB -0.138 18.907 19.000 0.075 0.000 0.816 357 A HN 0.879 nan 8.150 nan 0.000 0.444 358 D N -0.757 119.710 120.400 0.112 0.000 2.326 358 D HA 0.477 5.107 4.640 -0.016 0.000 0.248 358 D C -2.690 173.699 176.300 0.150 0.000 1.001 358 D CA -1.687 52.380 54.000 0.110 0.000 0.961 358 D CB 0.077 40.940 40.800 0.105 0.000 1.183 358 D HN -0.102 nan 8.370 nan 0.000 0.502 359 P HA -0.018 nan 4.420 nan 0.000 0.263 359 P C -0.735 176.689 177.300 0.207 0.000 1.175 359 P CA 0.317 63.493 63.100 0.127 0.000 0.761 359 P CB 0.167 31.902 31.700 0.058 0.000 0.794 360 F N 5.703 125.678 119.950 0.042 0.000 2.434 360 F HA 0.383 4.901 4.527 -0.016 0.000 0.367 360 F C -2.121 173.639 175.800 -0.066 0.000 1.093 360 F CA -2.975 55.067 58.000 0.069 0.000 1.085 360 F CB 1.239 40.347 39.000 0.180 0.000 1.322 360 F HN 0.196 nan 8.300 nan 0.000 0.452 361 P HA 0.182 nan 4.420 nan 0.000 0.230 361 P C -1.218 175.484 177.300 -0.996 0.000 1.791 361 P CA 0.519 63.265 63.100 -0.590 0.000 1.020 361 P CB -0.197 31.194 31.700 -0.515 0.000 1.977 362 H N 0.095 119.020 119.070 -0.242 0.000 3.037 362 H HA 0.311 4.858 4.556 -0.016 0.000 0.355 362 H C -0.219 175.053 175.328 -0.094 0.000 1.263 362 H CA -0.793 55.114 56.048 -0.235 0.000 1.129 362 H CB 1.821 31.348 29.762 -0.392 0.000 1.861 362 H HN -0.001 nan 8.280 nan 0.000 0.546 363 K N 1.941 122.264 120.400 -0.129 0.000 2.457 363 K HA 0.298 4.608 4.320 -0.016 0.000 0.226 363 K C -0.890 175.478 176.600 -0.385 0.000 1.114 363 K CA -0.434 55.530 56.287 -0.538 0.000 1.089 363 K CB 0.189 31.948 32.500 -1.235 0.000 1.739 363 K HN 0.039 nan 8.250 nan 0.000 0.473 364 L N 2.750 124.053 121.223 0.135 0.000 2.365 364 L HA 0.608 4.938 4.340 -0.016 0.000 0.273 364 L C -0.286 176.786 176.870 0.336 0.000 1.000 364 L CA -1.016 53.971 54.840 0.245 0.000 0.819 364 L CB 1.548 43.809 42.059 0.336 0.000 1.284 364 L HN 0.350 nan 8.230 nan 0.000 0.418 365 I N -0.371 120.383 120.570 0.307 0.000 2.828 365 I HA 0.661 4.821 4.170 -0.016 0.000 0.302 365 I C -0.599 175.638 176.117 0.199 0.000 1.101 365 I CA -0.978 60.490 61.300 0.280 0.000 1.031 365 I CB 2.313 40.520 38.000 0.344 0.000 1.231 365 I HN 0.558 nan 8.210 nan 0.000 0.427 366 R N 5.094 125.689 120.500 0.158 0.000 2.294 366 R HA 0.701 5.032 4.340 -0.016 0.000 0.319 366 R C -1.677 174.724 176.300 0.169 0.000 0.984 366 R CA -0.607 55.558 56.100 0.108 0.000 0.861 366 R CB 1.294 31.571 30.300 -0.037 0.000 1.104 366 R HN 0.775 nan 8.270 nan 0.000 0.451 367 L N 3.422 124.777 121.223 0.220 0.000 2.334 367 L HA 0.513 4.844 4.340 -0.016 0.000 0.273 367 L C -0.468 176.604 176.870 0.336 0.000 1.013 367 L CA -1.097 53.891 54.840 0.246 0.000 0.816 367 L CB 2.044 44.241 42.059 0.230 0.000 1.278 367 L HN 0.663 nan 8.230 nan 0.000 0.431 368 C N 2.727 122.188 119.300 0.268 0.000 2.298 368 C HA 0.480 4.930 4.460 -0.016 0.000 0.323 368 C C 0.789 175.820 174.990 0.068 0.000 1.284 368 C CA -0.749 58.359 59.018 0.152 0.000 1.577 368 C CB -0.233 27.576 27.740 0.116 0.000 2.249 368 C HN 0.748 nan 8.230 nan 0.000 0.497 369 F N 3.390 123.363 119.950 0.037 0.000 2.639 369 F HA 0.495 5.012 4.527 -0.017 0.000 0.300 369 F C 1.019 176.863 175.800 0.074 0.000 1.109 369 F CA -0.239 57.792 58.000 0.052 0.000 1.335 369 F CB -0.595 38.452 39.000 0.078 0.000 1.014 369 F HN 0.556 nan 8.300 nan 0.000 0.537 370 A N 1.946 124.626 122.820 -0.234 0.000 3.063 370 A HA 0.419 4.730 4.320 -0.016 0.000 0.263 370 A C 0.147 177.781 177.584 0.084 0.000 1.736 370 A CA -0.255 51.731 52.037 -0.085 0.000 1.408 370 A CB -0.668 17.750 19.000 -0.971 0.000 1.108 370 A HN 0.247 nan 8.150 nan 0.000 0.621 371 K N 0.616 121.190 120.400 0.289 0.000 2.480 371 K HA 0.400 4.710 4.320 -0.016 0.000 0.258 371 K C -0.589 176.191 176.600 0.300 0.000 0.990 371 K CA -0.821 55.627 56.287 0.268 0.000 0.857 371 K CB 1.386 33.959 32.500 0.122 0.000 1.384 371 K HN 0.427 nan 8.250 nan 0.000 0.446 372 K N 1.154 121.717 120.400 0.271 0.000 2.336 372 K HA -0.065 4.246 4.320 -0.016 0.000 0.262 372 K C 1.226 177.850 176.600 0.041 0.000 0.992 372 K CA 0.262 56.624 56.287 0.125 0.000 0.927 372 K CB 0.462 33.037 32.500 0.125 0.000 0.956 372 K HN 0.623 nan 8.250 nan 0.000 0.495 373 E N 1.432 121.618 120.200 -0.023 0.000 2.097 373 E HA -0.251 4.089 4.350 -0.016 0.000 0.196 373 E C 1.661 178.259 176.600 -0.004 0.000 1.000 373 E CA 2.278 58.658 56.400 -0.033 0.000 0.804 373 E CB 0.018 29.685 29.700 -0.056 0.000 0.740 373 E HN 0.641 nan 8.360 nan 0.000 0.454 374 S N -1.025 114.680 115.700 0.009 0.000 2.399 374 S HA -0.171 4.290 4.470 -0.016 0.000 0.231 374 S C 2.082 176.697 174.600 0.025 0.000 1.022 374 S CA 1.559 59.769 58.200 0.016 0.000 0.983 374 S CB -0.757 62.456 63.200 0.021 0.000 0.803 374 S HN 0.287 nan 8.310 nan 0.000 0.480 375 T N 2.938 117.517 114.554 0.040 0.000 2.770 375 T HA 0.178 4.518 4.350 -0.016 0.000 0.263 375 T C 1.747 176.472 174.700 0.042 0.000 1.039 375 T CA 1.335 63.463 62.100 0.046 0.000 1.142 375 T CB -0.472 68.434 68.868 0.064 0.000 0.868 375 T HN 0.313 nan 8.240 nan 0.000 0.435 376 L N 0.443 121.692 121.223 0.044 0.000 2.093 376 L HA 0.014 4.344 4.340 -0.016 0.000 0.208 376 L C 2.439 179.320 176.870 0.018 0.000 1.085 376 L CA 0.944 55.809 54.840 0.040 0.000 0.755 376 L CB -0.581 41.501 42.059 0.038 0.000 0.904 376 L HN 0.244 nan 8.230 nan 0.000 0.435 377 L N -0.442 120.785 121.223 0.008 0.000 2.056 377 L HA -0.149 4.182 4.340 -0.016 0.000 0.207 377 L C 2.887 179.760 176.870 0.006 0.000 1.078 377 L CA 1.044 55.884 54.840 0.000 0.000 0.749 377 L CB -0.664 41.392 42.059 -0.005 0.000 0.901 377 L HN 0.229 nan 8.230 nan 0.000 0.433 378 A N 0.068 122.895 122.820 0.012 0.000 1.902 378 A HA -0.147 4.164 4.320 -0.016 0.000 0.217 378 A C 2.516 180.108 177.584 0.013 0.000 1.181 378 A CA 1.683 53.728 52.037 0.012 0.000 0.623 378 A CB -0.615 18.394 19.000 0.016 0.000 0.818 378 A HN 0.395 nan 8.150 nan 0.000 0.443 379 A N -0.099 122.732 122.820 0.019 0.000 1.898 379 A HA 0.194 4.505 4.320 -0.016 0.000 0.216 379 A C 2.518 180.112 177.584 0.016 0.000 1.181 379 A CA 1.989 54.039 52.037 0.022 0.000 0.620 379 A CB -1.077 17.945 19.000 0.037 0.000 0.819 379 A HN 1.072 nan 8.150 nan 0.000 0.442 380 A N -0.220 122.608 122.820 0.014 0.000 1.917 380 A HA -0.224 4.087 4.320 -0.016 0.000 0.219 380 A C 1.967 179.551 177.584 0.001 0.000 1.182 380 A CA 2.299 54.340 52.037 0.005 0.000 0.633 380 A CB -0.514 18.484 19.000 -0.003 0.000 0.819 380 A HN 0.537 nan 8.150 nan 0.000 0.448 381 E N -0.119 120.082 120.200 0.002 0.000 2.150 381 E HA -0.117 4.224 4.350 -0.016 0.000 0.193 381 E C 2.141 178.741 176.600 0.001 0.000 0.985 381 E CA 1.292 57.693 56.400 0.001 0.000 0.814 381 E CB -0.150 29.552 29.700 0.003 0.000 0.752 381 E HN 0.640 nan 8.360 nan 0.000 0.466 382 R N -0.547 119.953 120.500 0.000 0.000 2.100 382 R HA 0.110 4.441 4.340 -0.016 0.000 0.220 382 R C 2.371 178.648 176.300 -0.038 0.000 1.091 382 R CA 0.936 57.035 56.100 -0.003 0.000 0.986 382 R CB -0.222 30.080 30.300 0.003 0.000 0.888 382 R HN 0.212 nan 8.270 nan 0.000 0.444 383 L N 0.659 121.866 121.223 -0.028 0.000 2.353 383 L HA -0.093 4.237 4.340 -0.016 0.000 0.220 383 L C 2.381 179.229 176.870 -0.037 0.000 1.133 383 L CA 0.782 55.601 54.840 -0.034 0.000 0.798 383 L CB -0.325 41.741 42.059 0.011 0.000 0.922 383 L HN 0.088 nan 8.230 nan 0.000 0.445 384 R N 0.421 120.906 120.500 -0.024 0.000 2.096 384 R HA -0.146 4.185 4.340 -0.016 0.000 0.235 384 R C 1.928 178.216 176.300 -0.019 0.000 1.127 384 R CA 1.137 57.229 56.100 -0.013 0.000 0.968 384 R CB -0.417 29.881 30.300 -0.004 0.000 0.861 384 R HN 0.547 nan 8.270 nan 0.000 0.440 385 Q N 0.366 120.142 119.800 -0.040 0.000 2.515 385 Q HA 0.002 4.332 4.340 -0.016 0.000 0.212 385 Q C -0.017 175.942 176.000 -0.067 0.000 0.970 385 Q CA 0.336 56.122 55.803 -0.029 0.000 0.941 385 Q CB 0.060 28.810 28.738 0.021 0.000 0.998 385 Q HN 0.069 nan 8.270 nan 0.000 0.518 386 L N 0.000 121.163 121.223 -0.101 0.000 2.949 386 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 386 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 386 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 386 L HN 0.000 nan 8.230 nan 0.000 0.502