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 1dfo_1_D DATA FIRST_RESID 2 DATA SEQUENCE LKREMNIADY DAELWQAMEQ EKVRQEEHIE LIASENYTSP RVMQAQGSQL DATA SEQUENCE TNKYAEGYPG KRYYGGCEYV DIVEQLAIDR AKELFGADYA NVQPHSGSQA DATA SEQUENCE NFAVYTALLE PGDTVLGMNL AHGGHLTHGS PVNFSGKLYN IVPYGIDATG DATA SEQUENCE HIDYADLEKQ AKEHKPKMII GGFSAYSGVV DWAKMREIAD SIGAYLFVDM DATA SEQUENCE AHVAGLVAAG VYPNPVPHAH VVTTTTHKTL AGPRGGLILA KGGSEELYKK DATA SEQUENCE LNSAVFPGGQ GGPLMHVIAG KAVALKEAME PEFKTYQQQV AKNAKAMVEV DATA SEQUENCE FLERGYKVVS GGTDNHLFLV DLVDKNLTGK EADAALGRAN ITVNKNSVPN DATA SEQUENCE DPKSPFVTSG IRVGTPAITR RGFKEAEAKE LAGWMCDVLD SINDEAVIER DATA SEQUENCE IKGKVLDICA RYPVYA 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.837 176.870 -0.054 0.000 1.165 2 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 2 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 3 K N 0.929 121.294 120.400 -0.058 0.000 2.205 3 K HA 0.809 5.129 4.320 0.000 0.000 0.279 3 K C 1.027 177.593 176.600 -0.058 0.000 1.027 3 K CA 0.188 56.443 56.287 -0.052 0.000 0.932 3 K CB 0.543 33.014 32.500 -0.048 0.000 1.032 3 K HN 0.694 nan 8.250 nan 0.000 0.466 4 R N 1.113 121.583 120.500 -0.050 0.000 2.357 4 R HA -0.055 4.285 4.340 0.000 0.000 0.202 4 R C 1.440 177.708 176.300 -0.054 0.000 1.047 4 R CA 1.874 57.943 56.100 -0.051 0.000 1.034 4 R CB -1.082 29.193 30.300 -0.042 0.000 0.875 4 R HN 0.937 nan 8.270 nan 0.000 0.473 5 E N -0.684 119.482 120.200 -0.057 0.000 2.463 5 E HA 0.142 4.493 4.350 0.000 0.000 0.193 5 E C 0.001 176.556 176.600 -0.075 0.000 1.041 5 E CA -0.404 55.960 56.400 -0.060 0.000 0.879 5 E CB -0.014 29.655 29.700 -0.052 0.000 0.997 5 E HN 0.510 nan 8.360 nan 0.000 0.478 6 M N 2.107 121.656 119.600 -0.085 0.000 2.227 6 M HA 0.222 4.702 4.480 0.000 0.000 0.349 6 M C 0.229 176.462 176.300 -0.111 0.000 1.443 6 M CA 0.416 55.651 55.300 -0.108 0.000 1.110 6 M CB 0.642 33.160 32.600 -0.137 0.000 1.773 6 M HN 0.292 nan 8.290 nan 0.000 0.463 7 N N 2.815 121.443 118.700 -0.120 0.000 2.457 7 N HA 0.601 5.341 4.740 0.000 0.000 0.290 7 N C 0.445 175.879 175.510 -0.127 0.000 1.232 7 N CA -0.826 52.133 53.050 -0.152 0.000 0.852 7 N CB 1.023 39.371 38.487 -0.232 0.000 1.313 7 N HN 0.738 nan 8.380 nan 0.000 0.522 8 I N 0.054 120.536 120.570 -0.146 0.000 2.584 8 I HA -0.008 4.162 4.170 0.000 0.000 0.255 8 I C 2.894 178.927 176.117 -0.141 0.000 1.145 8 I CA 1.225 62.520 61.300 -0.008 0.000 1.462 8 I CB -0.169 37.942 38.000 0.184 0.000 1.102 8 I HN 0.762 nan 8.210 nan 0.000 0.433 9 A N 1.904 124.335 122.820 -0.649 0.000 1.873 9 A HA -0.298 4.022 4.320 0.000 0.000 0.218 9 A C 1.879 179.249 177.584 -0.356 0.000 1.193 9 A CA 2.611 54.097 52.037 -0.918 0.000 0.629 9 A CB -0.745 17.408 19.000 -1.412 0.000 0.826 9 A HN 0.599 nan 8.150 nan 0.000 0.447 10 D N -3.299 116.963 120.400 -0.230 0.000 2.348 10 D HA -0.040 4.600 4.640 0.000 0.000 0.211 10 D C 1.429 177.720 176.300 -0.016 0.000 0.998 10 D CA 0.794 54.732 54.000 -0.103 0.000 0.873 10 D CB -0.369 40.381 40.800 -0.084 0.000 0.925 10 D HN 0.543 nan 8.370 nan 0.000 0.524 11 Y N 0.458 120.695 120.300 -0.105 0.000 2.353 11 Y HA 0.185 4.735 4.550 0.000 0.000 0.294 11 Y C 0.031 175.916 175.900 -0.026 0.000 1.135 11 Y CA 0.530 58.595 58.100 -0.058 0.000 1.176 11 Y CB 0.638 39.063 38.460 -0.057 0.000 1.124 11 Y HN -0.182 nan 8.280 nan 0.000 0.537 12 D N 0.238 120.637 120.400 -0.001 0.000 2.502 12 D HA 0.323 4.963 4.640 0.000 0.000 0.301 12 D C 0.886 177.227 176.300 0.068 0.000 1.202 12 D CA 0.399 54.385 54.000 -0.023 0.000 0.878 12 D CB 0.794 41.671 40.800 0.128 0.000 1.062 12 D HN 0.369 nan 8.370 nan 0.000 0.499 13 A N 1.956 124.792 122.820 0.028 0.000 1.917 13 A HA -0.215 4.105 4.320 0.000 0.000 0.219 13 A C 1.945 179.607 177.584 0.131 0.000 1.182 13 A CA 1.562 53.659 52.037 0.100 0.000 0.633 13 A CB -0.283 18.744 19.000 0.045 0.000 0.819 13 A HN 0.546 nan 8.150 nan 0.000 0.448 14 E N -0.924 119.316 120.200 0.066 0.000 2.058 14 E HA -0.211 4.139 4.350 0.000 0.000 0.194 14 E C 1.906 178.548 176.600 0.071 0.000 0.997 14 E CA 1.414 57.845 56.400 0.053 0.000 0.801 14 E CB -0.182 29.531 29.700 0.021 0.000 0.746 14 E HN 0.507 nan 8.360 nan 0.000 0.450 15 L N 0.476 121.757 121.223 0.098 0.000 2.056 15 L HA -0.126 4.214 4.340 0.000 0.000 0.207 15 L C 1.991 178.946 176.870 0.141 0.000 1.078 15 L CA 1.716 56.619 54.840 0.105 0.000 0.749 15 L CB -0.731 41.403 42.059 0.126 0.000 0.901 15 L HN 0.391 nan 8.230 nan 0.000 0.433 16 W N 0.384 121.687 121.300 0.004 0.000 2.342 16 W HA -0.281 4.380 4.660 0.000 0.000 0.297 16 W C 2.315 178.832 176.519 -0.004 0.000 1.213 16 W CA 1.870 59.216 57.345 0.002 0.000 1.251 16 W CB -0.064 29.399 29.460 0.006 0.000 1.136 16 W HN 0.444 nan 8.180 nan 0.000 0.526 17 Q N 0.318 120.146 119.800 0.047 0.000 2.079 17 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 17 Q C 2.423 178.349 176.000 -0.124 0.000 0.974 17 Q CA 1.967 57.735 55.803 -0.058 0.000 0.840 17 Q CB -0.383 28.368 28.738 0.023 0.000 0.898 17 Q HN 0.192 nan 8.270 nan 0.000 0.430 18 A N 0.559 123.331 122.820 -0.080 0.000 1.902 18 A HA -0.187 4.133 4.320 0.000 0.000 0.217 18 A C 2.038 179.537 177.584 -0.141 0.000 1.181 18 A CA 1.524 53.511 52.037 -0.083 0.000 0.623 18 A CB -0.497 18.479 19.000 -0.041 0.000 0.818 18 A HN 0.440 nan 8.150 nan 0.000 0.443 19 M N -0.910 118.571 119.600 -0.198 0.000 2.117 19 M HA -0.129 4.351 4.480 0.000 0.000 0.262 19 M C 2.034 178.111 176.300 -0.372 0.000 1.065 19 M CA 1.290 56.428 55.300 -0.270 0.000 1.114 19 M CB -0.331 32.082 32.600 -0.311 0.000 1.361 19 M HN 0.309 nan 8.290 nan 0.000 0.408 20 E N 0.495 120.384 120.200 -0.519 0.000 2.110 20 E HA -0.188 4.162 4.350 0.000 0.000 0.193 20 E C 1.960 178.411 176.600 -0.249 0.000 0.988 20 E CA 1.246 57.369 56.400 -0.460 0.000 0.804 20 E CB -0.321 29.076 29.700 -0.505 0.000 0.745 20 E HN 0.639 nan 8.360 nan 0.000 0.458 21 Q N 0.212 119.896 119.800 -0.194 0.000 2.167 21 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 21 Q C 2.049 177.972 176.000 -0.129 0.000 0.970 21 Q CA 1.241 56.966 55.803 -0.130 0.000 0.855 21 Q CB -0.063 28.617 28.738 -0.097 0.000 0.911 21 Q HN 0.089 nan 8.270 nan 0.000 0.438 22 E N 1.645 121.764 120.200 -0.136 0.000 2.106 22 E HA -0.173 4.177 4.350 0.000 0.000 0.192 22 E C 1.724 178.260 176.600 -0.105 0.000 0.984 22 E CA 1.252 57.584 56.400 -0.114 0.000 0.806 22 E CB 0.011 29.653 29.700 -0.097 0.000 0.750 22 E HN 0.176 nan 8.360 nan 0.000 0.458 23 K N -0.362 119.958 120.400 -0.133 0.000 2.057 23 K HA -0.087 4.233 4.320 0.000 0.000 0.207 23 K C 1.896 178.451 176.600 -0.075 0.000 1.049 23 K CA 1.465 57.684 56.287 -0.114 0.000 0.931 23 K CB -0.009 32.388 32.500 -0.171 0.000 0.714 23 K HN 0.084 nan 8.250 nan 0.000 0.440 24 V N 1.265 121.126 119.914 -0.088 0.000 2.453 24 V HA -0.152 3.968 4.120 0.000 0.000 0.247 24 V C 2.494 178.547 176.094 -0.068 0.000 1.048 24 V CA 1.646 63.910 62.300 -0.060 0.000 1.049 24 V CB -0.544 31.244 31.823 -0.058 0.000 0.672 24 V HN 0.384 nan 8.190 nan 0.000 0.457 25 R N 0.104 120.528 120.500 -0.127 0.000 2.105 25 R HA -0.213 4.128 4.340 0.000 0.000 0.239 25 R C 2.258 178.453 176.300 -0.175 0.000 1.135 25 R CA 1.814 57.757 56.100 -0.262 0.000 0.967 25 R CB -0.185 29.908 30.300 -0.346 0.000 0.861 25 R HN 0.577 nan 8.270 nan 0.000 0.442 26 Q N -0.533 119.235 119.800 -0.055 0.000 2.291 26 Q HA -0.118 4.222 4.340 0.000 0.000 0.205 26 Q C 1.542 177.563 176.000 0.036 0.000 0.970 26 Q CA 0.950 56.785 55.803 0.054 0.000 0.876 26 Q CB 0.251 29.054 28.738 0.109 0.000 0.935 26 Q HN 0.334 nan 8.270 nan 0.000 0.455 27 E N 0.534 120.742 120.200 0.014 0.000 2.102 27 E HA -0.069 4.281 4.350 0.000 0.000 0.190 27 E C 1.208 177.857 176.600 0.082 0.000 0.971 27 E CA 0.735 57.150 56.400 0.025 0.000 0.821 27 E CB 0.241 29.953 29.700 0.021 0.000 0.777 27 E HN 0.437 nan 8.360 nan 0.000 0.460 28 E N -0.101 120.157 120.200 0.097 0.000 2.489 28 E HA 0.042 4.392 4.350 0.000 0.000 0.193 28 E C 0.202 176.997 176.600 0.325 0.000 1.057 28 E CA 0.158 56.664 56.400 0.176 0.000 0.866 28 E CB 0.211 30.004 29.700 0.156 0.000 0.916 28 E HN 0.317 nan 8.360 nan 0.000 0.500 29 H N 0.387 119.502 119.070 0.075 0.000 2.492 29 H HA 0.281 4.837 4.556 0.000 0.000 0.345 29 H C -0.286 175.098 175.328 0.094 0.000 1.136 29 H CA -1.057 55.040 56.048 0.081 0.000 1.202 29 H CB 1.769 31.573 29.762 0.070 0.000 1.524 29 H HN -0.065 nan 8.280 nan 0.000 0.506 30 I N 3.253 123.922 120.570 0.164 0.000 2.322 30 I HA 0.017 4.187 4.170 0.000 0.000 0.292 30 I C 0.290 176.451 176.117 0.073 0.000 1.060 30 I CA -0.157 61.199 61.300 0.093 0.000 1.309 30 I CB 0.657 38.718 38.000 0.101 0.000 1.415 30 I HN 0.481 nan 8.210 nan 0.000 0.492 31 E N 7.425 127.665 120.200 0.066 0.000 2.130 31 E HA 0.264 4.614 4.350 0.000 0.000 0.284 31 E C 0.283 176.853 176.600 -0.050 0.000 1.018 31 E CA -0.242 56.174 56.400 0.026 0.000 0.817 31 E CB 2.016 31.722 29.700 0.009 0.000 1.078 31 E HN 0.512 nan 8.360 nan 0.000 0.396 32 L N 3.620 124.815 121.223 -0.046 0.000 3.014 32 L HA 0.335 4.675 4.340 0.000 0.000 0.263 32 L C 0.458 177.272 176.870 -0.094 0.000 1.207 32 L CA -0.137 54.654 54.840 -0.081 0.000 1.017 32 L CB 0.362 42.376 42.059 -0.076 0.000 1.360 32 L HN 0.377 nan 8.230 nan 0.000 0.560 33 I N 1.034 121.566 120.570 -0.064 0.000 2.494 33 I HA -0.003 4.167 4.170 0.000 0.000 0.289 33 I C 1.683 177.786 176.117 -0.023 0.000 1.106 33 I CA -0.039 61.235 61.300 -0.043 0.000 1.369 33 I CB 1.441 39.431 38.000 -0.017 0.000 1.410 33 I HN 0.195 nan 8.210 nan 0.000 0.523 34 A N 4.702 127.520 122.820 -0.003 0.000 1.997 34 A HA -0.212 4.108 4.320 0.000 0.000 0.221 34 A C 2.184 179.875 177.584 0.178 0.000 1.172 34 A CA 2.258 54.356 52.037 0.101 0.000 0.645 34 A CB -0.489 18.558 19.000 0.078 0.000 0.813 34 A HN 0.791 nan 8.150 nan 0.000 0.454 35 S N -0.995 114.771 115.700 0.111 0.000 2.575 35 S HA 0.199 4.670 4.470 0.000 0.000 0.215 35 S C 0.355 174.924 174.600 -0.052 0.000 0.966 35 S CA -0.234 57.936 58.200 -0.050 0.000 0.911 35 S CB 0.029 63.225 63.200 -0.005 0.000 0.780 35 S HN 0.640 nan 8.310 nan 0.000 0.514 36 E N 0.910 121.087 120.200 -0.038 0.000 2.232 36 E HA 0.563 4.913 4.350 0.000 0.000 0.264 36 E C -0.515 175.996 176.600 -0.149 0.000 0.973 36 E CA -0.865 55.494 56.400 -0.068 0.000 0.849 36 E CB 0.875 30.527 29.700 -0.081 0.000 1.198 36 E HN 0.152 nan 8.360 nan 0.000 0.407 37 N N -0.403 118.174 118.700 -0.206 0.000 3.449 37 N HA 0.237 4.977 4.740 0.000 0.000 0.312 37 N C -1.995 173.292 175.510 -0.371 0.000 1.557 37 N CA -0.469 52.401 53.050 -0.300 0.000 0.864 37 N CB 0.926 39.371 38.487 -0.070 0.000 1.799 37 N HN 0.286 nan 8.380 nan 0.000 0.554 38 Y N 0.278 120.605 120.300 0.044 0.000 2.363 38 Y HA 0.318 4.868 4.550 0.000 0.000 0.325 38 Y C 0.648 176.595 175.900 0.079 0.000 0.984 38 Y CA -0.539 57.596 58.100 0.058 0.000 1.248 38 Y CB 1.299 39.706 38.460 -0.088 0.000 1.116 38 Y HN 0.260 nan 8.280 nan 0.000 0.470 39 T N 2.185 116.904 114.554 0.276 0.000 2.899 39 T HA 0.303 4.653 4.350 0.000 0.000 0.295 39 T C 0.511 175.359 174.700 0.246 0.000 1.033 39 T CA -0.415 61.804 62.100 0.198 0.000 1.084 39 T CB 0.324 69.279 68.868 0.144 0.000 0.979 39 T HN 0.755 nan 8.240 nan 0.000 0.532 40 S N 4.008 119.806 115.700 0.163 0.000 2.593 40 S HA 0.256 4.727 4.470 0.000 0.000 0.269 40 S C -1.806 172.892 174.600 0.162 0.000 1.334 40 S CA -1.011 57.291 58.200 0.170 0.000 1.015 40 S CB 0.664 63.918 63.200 0.089 0.000 0.912 40 S HN 0.529 nan 8.310 nan 0.000 0.541 41 P HA -0.038 nan 4.420 nan 0.000 0.222 41 P C 1.350 178.676 177.300 0.044 0.000 1.147 41 P CA 0.944 64.091 63.100 0.077 0.000 0.790 41 P CB 0.063 31.811 31.700 0.079 0.000 0.780 42 R N -0.753 119.776 120.500 0.049 0.000 2.075 42 R HA -0.051 4.289 4.340 0.000 0.000 0.232 42 R C 2.016 178.330 176.300 0.024 0.000 1.126 42 R CA 1.202 57.319 56.100 0.028 0.000 0.963 42 R CB -1.279 29.035 30.300 0.022 0.000 0.858 42 R HN 0.143 nan 8.270 nan 0.000 0.435 43 V N 1.524 121.458 119.914 0.034 0.000 2.358 43 V HA -0.235 3.885 4.120 0.000 0.000 0.246 43 V C 2.372 178.480 176.094 0.023 0.000 1.047 43 V CA 1.715 64.032 62.300 0.028 0.000 1.035 43 V CB -0.373 31.474 31.823 0.041 0.000 0.658 43 V HN 0.305 nan 8.190 nan 0.000 0.452 44 M N -0.705 118.909 119.600 0.024 0.000 2.159 44 M HA -0.234 4.246 4.480 0.000 0.000 0.263 44 M C 2.344 178.650 176.300 0.009 0.000 1.063 44 M CA 1.754 57.059 55.300 0.007 0.000 1.110 44 M CB -0.477 32.110 32.600 -0.023 0.000 1.374 44 M HN 0.377 nan 8.290 nan 0.000 0.411 45 Q N 0.503 120.308 119.800 0.009 0.000 2.084 45 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 45 Q C 2.085 178.094 176.000 0.016 0.000 0.978 45 Q CA 1.834 57.642 55.803 0.008 0.000 0.844 45 Q CB -0.039 28.703 28.738 0.007 0.000 0.898 45 Q HN 0.543 nan 8.270 nan 0.000 0.426 46 A N 0.596 123.428 122.820 0.019 0.000 1.902 46 A HA -0.218 4.102 4.320 0.000 0.000 0.217 46 A C 1.903 179.521 177.584 0.057 0.000 1.181 46 A CA 1.522 53.576 52.037 0.028 0.000 0.623 46 A CB -0.544 18.466 19.000 0.018 0.000 0.818 46 A HN 0.501 nan 8.150 nan 0.000 0.443 47 Q N -0.996 118.836 119.800 0.053 0.000 2.291 47 Q HA -0.080 4.260 4.340 0.000 0.000 0.205 47 Q C 1.570 177.655 176.000 0.141 0.000 0.970 47 Q CA 0.889 56.755 55.803 0.104 0.000 0.876 47 Q CB -0.217 28.547 28.738 0.044 0.000 0.935 47 Q HN 0.660 nan 8.270 nan 0.000 0.455 48 G N 0.577 109.414 108.800 0.062 0.000 3.434 48 G HA2 0.073 4.033 3.960 0.000 0.000 0.258 48 G HA3 0.073 4.033 3.960 0.000 0.000 0.258 48 G C 0.259 175.158 174.900 -0.002 0.000 1.128 48 G CA -0.025 45.090 45.100 0.026 0.000 0.792 48 G HN 0.247 nan 8.290 nan 0.000 0.539 49 S N -1.049 114.657 115.700 0.009 0.000 2.686 49 S HA 0.246 4.716 4.470 0.000 0.000 0.270 49 S C 0.960 175.525 174.600 -0.057 0.000 1.194 49 S CA -0.508 57.683 58.200 -0.015 0.000 0.990 49 S CB 1.240 64.444 63.200 0.006 0.000 1.029 49 S HN 0.200 nan 8.310 nan 0.000 0.560 50 Q N -0.157 119.610 119.800 -0.056 0.000 2.482 50 Q HA 0.206 4.546 4.340 0.000 0.000 0.209 50 Q C 1.326 177.277 176.000 -0.082 0.000 0.961 50 Q CA 0.182 55.938 55.803 -0.077 0.000 0.945 50 Q CB -0.546 28.158 28.738 -0.056 0.000 1.012 50 Q HN 0.608 nan 8.270 nan 0.000 0.515 51 L N -0.094 121.098 121.223 -0.052 0.000 2.456 51 L HA -0.121 4.219 4.340 0.000 0.000 0.224 51 L C 2.291 179.106 176.870 -0.091 0.000 1.148 51 L CA 0.892 55.717 54.840 -0.026 0.000 0.825 51 L CB -0.531 41.554 42.059 0.044 0.000 0.937 51 L HN 0.231 nan 8.230 nan 0.000 0.450 52 T N -0.323 114.068 114.554 -0.272 0.000 3.007 52 T HA -0.074 4.276 4.350 0.000 0.000 0.270 52 T C 1.556 176.083 174.700 -0.288 0.000 1.107 52 T CA 1.002 62.784 62.100 -0.530 0.000 1.118 52 T CB -0.131 68.235 68.868 -0.837 0.000 0.889 52 T HN 0.330 nan 8.240 nan 0.000 0.506 53 N N 0.874 119.462 118.700 -0.187 0.000 2.463 53 N HA 0.058 4.798 4.740 0.000 0.000 0.181 53 N C 0.411 175.852 175.510 -0.115 0.000 1.078 53 N CA 0.410 53.380 53.050 -0.133 0.000 0.902 53 N CB 0.113 38.547 38.487 -0.088 0.000 0.970 53 N HN 0.225 nan 8.380 nan 0.000 0.451 54 K N 0.809 121.136 120.400 -0.122 0.000 2.227 54 K HA 0.163 4.483 4.320 0.000 0.000 0.280 54 K C -1.043 175.429 176.600 -0.212 0.000 1.041 54 K CA -0.530 55.689 56.287 -0.112 0.000 0.905 54 K CB 0.348 32.812 32.500 -0.059 0.000 1.068 54 K HN -0.042 nan 8.250 nan 0.000 0.470 55 Y N 0.804 120.922 120.300 -0.303 0.000 2.327 55 Y HA 0.332 4.882 4.550 0.000 0.000 0.336 55 Y C 0.323 175.908 175.900 -0.525 0.000 1.035 55 Y CA -0.207 57.570 58.100 -0.539 0.000 1.165 55 Y CB 1.494 39.359 38.460 -0.990 0.000 1.181 55 Y HN 0.623 nan 8.280 nan 0.000 0.494 56 A N 4.680 127.396 122.820 -0.174 0.000 3.234 56 A HA 0.289 4.610 4.320 0.000 0.000 0.247 56 A C -0.377 177.179 177.584 -0.047 0.000 0.938 56 A CA -0.632 51.381 52.037 -0.039 0.000 1.039 56 A CB -0.257 18.705 19.000 -0.063 0.000 1.197 56 A HN 0.770 nan 8.150 nan 0.000 0.498 57 E N 0.301 120.548 120.200 0.078 0.000 2.415 57 E HA 0.428 4.778 4.350 0.000 0.000 0.262 57 E C 0.931 177.405 176.600 -0.210 0.000 1.038 57 E CA 1.042 57.231 56.400 -0.352 0.000 0.921 57 E CB 0.754 30.263 29.700 -0.318 0.000 0.950 57 E HN 1.090 nan 8.360 nan 0.000 0.438 58 G N 1.108 109.562 108.800 -0.578 0.000 2.472 58 G HA2 -0.206 3.754 3.960 0.000 0.000 0.205 58 G HA3 -0.206 3.754 3.960 0.000 0.000 0.205 58 G C -1.502 173.108 174.900 -0.482 0.000 1.270 58 G CA -0.760 44.310 45.100 -0.050 0.000 0.974 58 G HN 0.428 nan 8.290 nan 0.000 0.542 59 Y N 0.769 121.145 120.300 0.127 0.000 2.602 59 Y HA 0.615 5.165 4.550 0.000 0.000 0.342 59 Y C -1.758 174.170 175.900 0.046 0.000 1.029 59 Y CA -1.582 56.563 58.100 0.074 0.000 1.080 59 Y CB 2.132 40.647 38.460 0.092 0.000 1.284 59 Y HN 0.475 nan 8.280 nan 0.000 0.485 60 P HA -0.040 nan 4.420 nan 0.000 0.257 60 P C 0.727 178.075 177.300 0.080 0.000 1.162 60 P CA 2.073 65.227 63.100 0.089 0.000 0.762 60 P CB 0.288 32.033 31.700 0.074 0.000 0.753 61 G N 1.585 110.411 108.800 0.042 0.000 2.253 61 G HA2 -0.257 3.703 3.960 0.000 0.000 0.251 61 G HA3 -0.257 3.703 3.960 0.000 0.000 0.251 61 G C 0.419 175.334 174.900 0.025 0.000 0.998 61 G CA 0.431 45.547 45.100 0.026 0.000 0.621 61 G HN 0.914 nan 8.290 nan 0.000 0.524 62 K N 0.689 121.121 120.400 0.054 0.000 2.954 62 K HA 0.707 5.027 4.320 0.000 0.000 0.171 62 K C 0.444 177.058 176.600 0.024 0.000 1.079 62 K CA -0.403 55.903 56.287 0.032 0.000 0.908 62 K CB 0.286 32.839 32.500 0.088 0.000 1.142 62 K HN 0.437 nan 8.250 nan 0.000 0.613 63 R N -0.544 119.948 120.500 -0.015 0.000 2.608 63 R HA 0.479 4.820 4.340 0.000 0.000 0.255 63 R C -0.225 176.016 176.300 -0.098 0.000 1.086 63 R CA -0.649 55.471 56.100 0.033 0.000 1.125 63 R CB 0.392 30.741 30.300 0.081 0.000 1.193 63 R HN 0.498 nan 8.270 nan 0.000 0.553 64 Y N -0.799 119.516 120.300 0.026 0.000 2.467 64 Y HA 0.254 4.804 4.550 0.000 0.000 0.250 64 Y C -0.436 175.192 175.900 -0.453 0.000 1.155 64 Y CA 0.006 57.999 58.100 -0.177 0.000 1.249 64 Y CB 0.478 38.806 38.460 -0.220 0.000 1.146 64 Y HN 0.378 nan 8.280 nan 0.000 0.524 65 Y N -1.149 119.201 120.300 0.084 0.000 2.553 65 Y HA 0.640 5.190 4.550 0.000 0.000 0.347 65 Y C 0.676 176.584 175.900 0.015 0.000 1.019 65 Y CA -1.955 56.174 58.100 0.049 0.000 1.032 65 Y CB 0.999 39.498 38.460 0.065 0.000 1.284 65 Y HN -0.120 nan 8.280 nan 0.000 0.466 66 G N -0.454 108.441 108.800 0.159 0.000 2.528 66 G HA2 0.432 4.392 3.960 0.000 0.000 0.289 66 G HA3 0.432 4.392 3.960 0.000 0.000 0.289 66 G C 0.641 175.586 174.900 0.076 0.000 1.192 66 G CA -0.296 44.851 45.100 0.077 0.000 0.921 66 G HN 1.473 nan 8.290 nan 0.000 0.512 67 G N -2.109 106.705 108.800 0.023 0.000 2.176 67 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 67 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 67 G C 0.640 175.532 174.900 -0.013 0.000 1.024 67 G CA 0.405 45.508 45.100 0.005 0.000 0.755 67 G HN 0.968 nan 8.290 nan 0.000 0.507 68 C N 0.066 119.346 119.300 -0.033 0.000 2.688 68 C HA 0.366 4.826 4.460 0.000 0.000 0.297 68 C C 2.087 177.007 174.990 -0.116 0.000 1.308 68 C CA 0.139 59.134 59.018 -0.037 0.000 1.726 68 C CB -0.398 27.346 27.740 0.008 0.000 1.982 68 C HN 0.639 nan 8.230 nan 0.000 0.604 69 E N 0.847 120.886 120.200 -0.268 0.000 2.085 69 E HA -0.182 4.168 4.350 0.000 0.000 0.194 69 E C 1.141 177.492 176.600 -0.415 0.000 0.994 69 E CA 1.706 57.852 56.400 -0.422 0.000 0.801 69 E CB -0.252 29.026 29.700 -0.703 0.000 0.743 69 E HN 0.715 nan 8.360 nan 0.000 0.453 70 Y N -0.417 119.887 120.300 0.007 0.000 2.347 70 Y HA 0.001 4.551 4.550 0.000 0.000 0.294 70 Y C 2.288 178.188 175.900 0.001 0.000 1.117 70 Y CA 0.597 58.699 58.100 0.003 0.000 1.184 70 Y CB -0.743 37.717 38.460 -0.000 0.000 1.047 70 Y HN 0.012 nan 8.280 nan 0.000 0.546 71 V N -2.328 117.649 119.914 0.104 0.000 2.809 71 V HA -0.140 3.980 4.120 0.000 0.000 0.256 71 V C 1.461 177.574 176.094 0.031 0.000 1.080 71 V CA 1.866 64.201 62.300 0.058 0.000 1.102 71 V CB -0.437 31.403 31.823 0.027 0.000 0.705 71 V HN 0.114 nan 8.190 nan 0.000 0.475 72 D N 1.015 121.424 120.400 0.014 0.000 2.117 72 D HA -0.032 4.608 4.640 0.000 0.000 0.198 72 D C 2.041 178.355 176.300 0.024 0.000 0.982 72 D CA 1.653 55.659 54.000 0.010 0.000 0.828 72 D CB -0.215 40.578 40.800 -0.012 0.000 0.967 72 D HN 0.504 nan 8.370 nan 0.000 0.464 73 I N 0.054 120.647 120.570 0.039 0.000 2.226 73 I HA -0.220 3.950 4.170 0.000 0.000 0.245 73 I C 2.293 178.434 176.117 0.040 0.000 1.100 73 I CA 0.513 61.842 61.300 0.048 0.000 1.374 73 I CB -0.134 37.916 38.000 0.084 0.000 1.057 73 I HN -0.090 nan 8.210 nan 0.000 0.413 74 V N 0.782 120.723 119.914 0.045 0.000 2.295 74 V HA -0.322 3.798 4.120 0.000 0.000 0.246 74 V C 2.496 178.599 176.094 0.017 0.000 1.049 74 V CA 2.293 64.611 62.300 0.030 0.000 1.024 74 V CB -0.661 31.182 31.823 0.033 0.000 0.648 74 V HN 0.494 nan 8.190 nan 0.000 0.447 75 E N -0.345 119.865 120.200 0.016 0.000 2.106 75 E HA -0.303 4.047 4.350 0.000 0.000 0.192 75 E C 2.239 178.846 176.600 0.011 0.000 0.984 75 E CA 1.342 57.748 56.400 0.011 0.000 0.806 75 E CB -0.053 29.655 29.700 0.013 0.000 0.750 75 E HN 0.549 nan 8.360 nan 0.000 0.458 76 Q N 0.584 120.394 119.800 0.016 0.000 2.124 76 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 76 Q C 2.081 178.082 176.000 0.000 0.000 0.977 76 Q CA 1.245 57.055 55.803 0.011 0.000 0.850 76 Q CB -0.184 28.563 28.738 0.016 0.000 0.901 76 Q HN 0.382 nan 8.270 nan 0.000 0.429 77 L N -0.578 120.647 121.223 0.003 0.000 2.017 77 L HA -0.186 4.154 4.340 0.000 0.000 0.208 77 L C 2.313 179.176 176.870 -0.012 0.000 1.073 77 L CA 1.166 56.004 54.840 -0.003 0.000 0.745 77 L CB -0.740 41.319 42.059 0.000 0.000 0.894 77 L HN 0.313 nan 8.230 nan 0.000 0.432 78 A N 0.203 123.017 122.820 -0.010 0.000 1.902 78 A HA -0.196 4.124 4.320 0.000 0.000 0.217 78 A C 2.186 179.756 177.584 -0.022 0.000 1.181 78 A CA 1.552 53.580 52.037 -0.015 0.000 0.623 78 A CB -0.647 18.346 19.000 -0.011 0.000 0.818 78 A HN 0.352 nan 8.150 nan 0.000 0.443 79 I N -0.120 120.432 120.570 -0.030 0.000 2.179 79 I HA -0.245 3.926 4.170 0.000 0.000 0.242 79 I C 1.899 177.985 176.117 -0.052 0.000 1.088 79 I CA 1.597 62.861 61.300 -0.059 0.000 1.357 79 I CB -0.476 37.483 38.000 -0.067 0.000 1.051 79 I HN 0.265 nan 8.210 nan 0.000 0.409 80 D N 0.704 121.083 120.400 -0.034 0.000 2.117 80 D HA -0.134 4.506 4.640 0.000 0.000 0.197 80 D C 2.317 178.602 176.300 -0.026 0.000 0.987 80 D CA 1.089 55.073 54.000 -0.027 0.000 0.829 80 D CB -0.251 40.539 40.800 -0.017 0.000 0.961 80 D HN 0.340 nan 8.370 nan 0.000 0.460 81 R N 0.717 121.200 120.500 -0.028 0.000 2.115 81 R HA 0.092 4.432 4.340 0.000 0.000 0.226 81 R C 2.193 178.474 176.300 -0.033 0.000 1.100 81 R CA 0.908 56.984 56.100 -0.040 0.000 0.980 81 R CB -0.251 30.021 30.300 -0.047 0.000 0.875 81 R HN 0.089 nan 8.270 nan 0.000 0.445 82 A N 2.064 124.886 122.820 0.003 0.000 1.898 82 A HA -0.143 4.177 4.320 0.000 0.000 0.216 82 A C 1.995 179.649 177.584 0.117 0.000 1.181 82 A CA 1.176 53.266 52.037 0.088 0.000 0.620 82 A CB -0.187 18.851 19.000 0.063 0.000 0.819 82 A HN 0.176 nan 8.150 nan 0.000 0.442 83 K N -0.594 119.825 120.400 0.032 0.000 2.057 83 K HA -0.166 4.154 4.320 0.000 0.000 0.206 83 K C 2.118 178.735 176.600 0.028 0.000 1.050 83 K CA 1.501 57.806 56.287 0.030 0.000 0.935 83 K CB -0.143 32.350 32.500 -0.012 0.000 0.715 83 K HN 0.700 nan 8.250 nan 0.000 0.439 84 E N 1.017 121.211 120.200 -0.011 0.000 2.106 84 E HA -0.179 4.171 4.350 0.000 0.000 0.192 84 E C 2.025 178.577 176.600 -0.080 0.000 0.984 84 E CA 0.545 56.925 56.400 -0.033 0.000 0.806 84 E CB 0.075 29.751 29.700 -0.041 0.000 0.750 84 E HN 0.076 nan 8.360 nan 0.000 0.458 85 L N -0.219 120.909 121.223 -0.159 0.000 2.093 85 L HA -0.068 4.272 4.340 0.000 0.000 0.208 85 L C 1.289 177.860 176.870 -0.498 0.000 1.085 85 L CA 1.641 56.255 54.840 -0.377 0.000 0.755 85 L CB -0.147 41.563 42.059 -0.582 0.000 0.904 85 L HN 0.145 nan 8.230 nan 0.000 0.435 86 F N -0.420 119.527 119.950 -0.006 0.000 2.678 86 F HA 0.445 4.972 4.527 0.000 0.000 0.305 86 F C 1.680 177.481 175.800 0.002 0.000 1.090 86 F CA 0.165 58.167 58.000 0.003 0.000 1.272 86 F CB -0.209 38.785 39.000 -0.009 0.000 1.060 86 F HN 0.080 nan 8.300 nan 0.000 0.576 87 G N 1.226 110.095 108.800 0.116 0.000 2.225 87 G HA2 -0.036 3.924 3.960 0.000 0.000 0.264 87 G HA3 -0.036 3.924 3.960 0.000 0.000 0.264 87 G C 0.102 175.049 174.900 0.079 0.000 1.060 87 G CA 0.046 45.192 45.100 0.077 0.000 0.833 87 G HN 0.658 nan 8.290 nan 0.000 0.498 88 A N -0.547 122.326 122.820 0.088 0.000 2.299 88 A HA 0.781 5.101 4.320 0.000 0.000 0.332 88 A C 0.825 178.439 177.584 0.049 0.000 1.131 88 A CA 0.332 52.408 52.037 0.067 0.000 0.844 88 A CB 0.911 19.946 19.000 0.057 0.000 1.251 88 A HN 0.673 nan 8.150 nan 0.000 0.486 89 D N -1.796 118.643 120.400 0.065 0.000 2.433 89 D HA 0.189 4.829 4.640 0.000 0.000 0.211 89 D C -0.434 175.884 176.300 0.031 0.000 1.114 89 D CA 0.217 54.261 54.000 0.073 0.000 0.837 89 D CB 0.020 40.903 40.800 0.138 0.000 0.984 89 D HN 0.359 nan 8.370 nan 0.000 0.505 90 Y N 0.709 120.872 120.300 -0.228 0.000 2.470 90 Y HA 0.629 5.179 4.550 0.000 0.000 0.341 90 Y C -1.909 173.827 175.900 -0.273 0.000 1.021 90 Y CA -1.198 56.639 58.100 -0.439 0.000 1.025 90 Y CB 1.858 39.623 38.460 -1.159 0.000 1.266 90 Y HN 0.081 nan 8.280 nan 0.000 0.448 91 A N 5.022 127.147 122.820 -1.159 0.000 2.517 91 A HA 0.522 4.842 4.320 0.000 0.000 0.297 91 A C -2.103 174.983 177.584 -0.830 0.000 1.050 91 A CA -0.835 50.735 52.037 -0.778 0.000 0.694 91 A CB 1.558 20.364 19.000 -0.322 0.000 1.277 91 A HN 0.686 nan 8.150 nan 0.000 0.400 92 N N 1.786 120.191 118.700 -0.492 0.000 2.448 92 N HA 0.365 5.105 4.740 0.000 0.000 0.279 92 N C 0.092 175.559 175.510 -0.072 0.000 1.025 92 N CA 0.005 52.931 53.050 -0.207 0.000 0.898 92 N CB 2.052 40.516 38.487 -0.038 0.000 1.303 92 N HN 0.927 nan 8.380 nan 0.000 0.495 93 V N 1.290 121.187 119.914 -0.027 0.000 3.542 93 V HA 0.227 4.347 4.120 0.000 0.000 0.296 93 V C 1.287 177.378 176.094 -0.004 0.000 1.364 93 V CA 0.351 62.642 62.300 -0.015 0.000 1.118 93 V CB -0.016 31.797 31.823 -0.018 0.000 0.972 93 V HN 0.543 nan 8.190 nan 0.000 0.430 94 Q N 0.594 120.400 119.800 0.010 0.000 2.331 94 Q HA 0.168 4.508 4.340 0.000 0.000 0.203 94 Q C -1.547 174.392 176.000 -0.102 0.000 0.944 94 Q CA -0.363 55.416 55.803 -0.040 0.000 0.892 94 Q CB -0.822 27.887 28.738 -0.048 0.000 0.983 94 Q HN 0.549 nan 8.270 nan 0.000 0.482 95 P HA -0.121 nan 4.420 nan 0.000 0.262 95 P C -0.119 177.159 177.300 -0.037 0.000 1.182 95 P CA 0.629 63.685 63.100 -0.072 0.000 0.761 95 P CB 0.418 32.134 31.700 0.026 0.000 0.795 96 H N 0.554 119.642 119.070 0.030 0.000 2.491 96 H HA 0.014 4.570 4.556 0.000 0.000 0.290 96 H C 1.068 176.405 175.328 0.014 0.000 1.050 96 H CA 1.170 57.219 56.048 0.000 0.000 1.309 96 H CB 0.078 29.834 29.762 -0.009 0.000 1.392 96 H HN 0.501 nan 8.280 nan 0.000 0.554 97 S N -2.684 113.112 115.700 0.160 0.000 2.703 97 S HA 0.409 4.880 4.470 0.000 0.000 0.273 97 S C 1.331 176.026 174.600 0.158 0.000 1.178 97 S CA -0.379 57.912 58.200 0.152 0.000 0.838 97 S CB 1.072 64.357 63.200 0.142 0.000 1.178 97 S HN 0.095 nan 8.310 nan 0.000 0.494 98 G N 0.965 109.867 108.800 0.170 0.000 2.408 98 G HA2 -0.016 3.945 3.960 0.000 0.000 0.217 98 G HA3 -0.016 3.945 3.960 0.000 0.000 0.217 98 G C 1.251 176.274 174.900 0.205 0.000 1.150 98 G CA 1.090 46.269 45.100 0.131 0.000 0.776 98 G HN 0.736 nan 8.290 nan 0.000 0.542 99 S N 0.387 116.233 115.700 0.244 0.000 2.382 99 S HA -0.112 4.358 4.470 0.000 0.000 0.228 99 S C 2.392 177.218 174.600 0.376 0.000 1.027 99 S CA 1.408 59.833 58.200 0.375 0.000 0.991 99 S CB -0.177 63.239 63.200 0.360 0.000 0.823 99 S HN 0.299 nan 8.310 nan 0.000 0.469 100 Q N 1.108 121.051 119.800 0.239 0.000 2.123 100 Q HA 0.227 4.567 4.340 0.000 0.000 0.199 100 Q C 2.295 178.429 176.000 0.225 0.000 0.966 100 Q CA 1.262 57.175 55.803 0.184 0.000 0.845 100 Q CB -0.675 28.127 28.738 0.106 0.000 0.907 100 Q HN 0.537 nan 8.270 nan 0.000 0.439 101 A N 0.750 123.692 122.820 0.203 0.000 1.877 101 A HA -0.212 4.109 4.320 0.000 0.000 0.216 101 A C 1.789 179.512 177.584 0.231 0.000 1.186 101 A CA 1.733 53.876 52.037 0.176 0.000 0.620 101 A CB -0.577 18.511 19.000 0.145 0.000 0.822 101 A HN 0.333 nan 8.150 nan 0.000 0.443 102 N N -0.916 118.007 118.700 0.371 0.000 2.142 102 N HA -0.123 4.617 4.740 0.000 0.000 0.186 102 N C 1.375 177.228 175.510 0.572 0.000 1.023 102 N CA 1.407 54.771 53.050 0.523 0.000 0.852 102 N CB -0.666 38.274 38.487 0.756 0.000 0.998 102 N HN 0.531 nan 8.380 nan 0.000 0.424 103 F N 1.658 121.833 119.950 0.376 0.000 2.161 103 F HA -0.127 4.400 4.527 0.000 0.000 0.300 103 F C 2.116 177.966 175.800 0.083 0.000 1.089 103 F CA 1.286 59.341 58.000 0.091 0.000 1.282 103 F CB -0.284 38.480 39.000 -0.393 0.000 1.010 103 F HN 0.046 nan 8.300 nan 0.000 0.485 104 A N -0.301 122.593 122.820 0.124 0.000 1.902 104 A HA -0.113 4.207 4.320 0.000 0.000 0.217 104 A C 2.305 179.810 177.584 -0.132 0.000 1.181 104 A CA 1.875 53.911 52.037 -0.002 0.000 0.623 104 A CB -1.334 17.713 19.000 0.078 0.000 0.818 104 A HN 0.265 nan 8.150 nan 0.000 0.443 105 V N -1.447 118.360 119.914 -0.178 0.000 2.295 105 V HA -0.288 3.832 4.120 0.000 0.000 0.246 105 V C 2.338 178.180 176.094 -0.421 0.000 1.049 105 V CA 2.018 64.062 62.300 -0.426 0.000 1.024 105 V CB -1.091 30.190 31.823 -0.903 0.000 0.648 105 V HN 0.650 nan 8.190 nan 0.000 0.447 106 Y N 1.539 121.607 120.300 -0.387 0.000 2.097 106 Y HA -0.294 4.256 4.550 0.000 0.000 0.282 106 Y C 2.993 178.696 175.900 -0.328 0.000 1.152 106 Y CA 2.315 60.190 58.100 -0.376 0.000 1.136 106 Y CB -1.002 37.318 38.460 -0.232 0.000 0.975 106 Y HN 0.448 nan 8.280 nan 0.000 0.498 107 T N -2.646 111.792 114.554 -0.193 0.000 3.007 107 T HA -0.045 4.305 4.350 0.000 0.000 0.270 107 T C 1.891 176.502 174.700 -0.147 0.000 1.107 107 T CA 0.826 62.808 62.100 -0.197 0.000 1.118 107 T CB -0.468 68.158 68.868 -0.403 0.000 0.889 107 T HN 0.305 nan 8.240 nan 0.000 0.506 108 A N 1.141 123.850 122.820 -0.185 0.000 1.935 108 A HA 0.430 4.751 4.320 0.000 0.000 0.214 108 A C 2.227 179.689 177.584 -0.203 0.000 1.178 108 A CA 0.576 52.509 52.037 -0.173 0.000 0.640 108 A CB -0.366 18.521 19.000 -0.188 0.000 0.825 108 A HN 0.529 nan 8.150 nan 0.000 0.447 109 L N -1.082 119.973 121.223 -0.280 0.000 2.515 109 L HA 0.314 4.654 4.340 0.000 0.000 0.223 109 L C 0.228 177.015 176.870 -0.137 0.000 1.079 109 L CA 0.003 54.645 54.840 -0.329 0.000 0.857 109 L CB -0.047 41.615 42.059 -0.662 0.000 1.050 109 L HN 0.189 nan 8.230 nan 0.000 0.476 110 L N -1.178 119.984 121.223 -0.101 0.000 2.271 110 L HA 0.519 4.859 4.340 0.000 0.000 0.265 110 L C -0.370 176.572 176.870 0.120 0.000 1.013 110 L CA -0.856 53.992 54.840 0.013 0.000 0.820 110 L CB 1.521 43.538 42.059 -0.070 0.000 1.352 110 L HN -0.168 nan 8.230 nan 0.000 0.443 111 E N 0.522 120.834 120.200 0.187 0.000 2.212 111 E HA 0.397 4.747 4.350 0.000 0.000 0.268 111 E C -2.473 174.286 176.600 0.265 0.000 0.902 111 E CA -2.115 54.390 56.400 0.175 0.000 0.779 111 E CB 1.848 31.610 29.700 0.104 0.000 1.172 111 E HN 0.187 nan 8.360 nan 0.000 0.409 112 P HA 0.007 nan 4.420 nan 0.000 0.261 112 P C 0.691 178.017 177.300 0.043 0.000 1.173 112 P CA 1.212 64.291 63.100 -0.035 0.000 0.760 112 P CB 0.396 32.042 31.700 -0.091 0.000 0.783 113 G N 1.856 110.686 108.800 0.049 0.000 2.213 113 G HA2 -0.190 3.770 3.960 0.000 0.000 0.236 113 G HA3 -0.190 3.770 3.960 0.000 0.000 0.236 113 G C 0.073 175.080 174.900 0.178 0.000 0.991 113 G CA -0.300 44.858 45.100 0.096 0.000 0.629 113 G HN 0.495 nan 8.290 nan 0.000 0.517 114 D N 1.375 121.939 120.400 0.273 0.000 2.378 114 D HA 0.446 5.086 4.640 0.000 0.000 0.238 114 D C 0.768 177.192 176.300 0.208 0.000 1.180 114 D CA 0.794 54.921 54.000 0.212 0.000 0.895 114 D CB 0.617 41.532 40.800 0.191 0.000 1.192 114 D HN 0.119 nan 8.370 nan 0.000 0.438 115 T N 0.842 115.480 114.554 0.139 0.000 2.817 115 T HA 0.431 4.781 4.350 0.000 0.000 0.293 115 T C -0.056 174.709 174.700 0.107 0.000 0.964 115 T CA -0.523 61.650 62.100 0.120 0.000 1.085 115 T CB 0.819 69.747 68.868 0.100 0.000 0.921 115 T HN -0.016 nan 8.240 nan 0.000 0.502 116 V N 4.135 124.116 119.914 0.111 0.000 2.656 116 V HA 0.475 4.595 4.120 0.000 0.000 0.307 116 V C -0.762 175.390 176.094 0.096 0.000 1.051 116 V CA -0.986 61.374 62.300 0.101 0.000 0.893 116 V CB 2.035 33.935 31.823 0.130 0.000 0.999 116 V HN 0.646 nan 8.190 nan 0.000 0.426 117 L N 4.291 125.580 121.223 0.111 0.000 2.276 117 L HA 0.903 5.243 4.340 0.000 0.000 0.286 117 L C 0.275 177.271 176.870 0.210 0.000 1.024 117 L CA 0.422 55.355 54.840 0.156 0.000 0.826 117 L CB 0.656 42.813 42.059 0.165 0.000 1.211 117 L HN 0.786 nan 8.230 nan 0.000 0.422 118 G N 4.184 113.050 108.800 0.109 0.000 2.574 118 G HA2 0.430 4.390 3.960 0.000 0.000 0.299 118 G HA3 0.430 4.390 3.960 0.000 0.000 0.299 118 G C -1.168 173.405 174.900 -0.545 0.000 1.298 118 G CA -0.889 44.172 45.100 -0.065 0.000 0.952 118 G HN 0.590 nan 8.290 nan 0.000 0.477 119 M N 2.428 121.521 119.600 -0.845 0.000 2.227 119 M HA 0.122 4.602 4.480 0.000 0.000 0.349 119 M C 0.703 176.774 176.300 -0.382 0.000 1.443 119 M CA -0.584 54.110 55.300 -1.010 0.000 1.110 119 M CB 0.283 32.511 32.600 -0.621 0.000 1.773 119 M HN 0.654 nan 8.290 nan 0.000 0.463 120 N N 4.224 122.710 118.700 -0.357 0.000 2.407 120 N HA -0.079 4.661 4.740 0.000 0.000 0.250 120 N C 0.637 176.102 175.510 -0.074 0.000 1.236 120 N CA 0.145 53.080 53.050 -0.191 0.000 0.879 120 N CB 0.749 39.080 38.487 -0.259 0.000 1.088 120 N HN 0.956 nan 8.380 nan 0.000 0.450 121 L N 4.736 125.933 121.223 -0.042 0.000 1.970 121 L HA -0.220 4.121 4.340 0.000 0.000 0.212 121 L C 2.399 179.289 176.870 0.034 0.000 1.071 121 L CA 2.267 57.099 54.840 -0.013 0.000 0.751 121 L CB -0.600 41.435 42.059 -0.041 0.000 0.889 121 L HN 0.802 nan 8.230 nan 0.000 0.432 122 A N -1.482 121.376 122.820 0.063 0.000 1.948 122 A HA -0.286 4.034 4.320 0.000 0.000 0.220 122 A C 2.000 179.661 177.584 0.129 0.000 1.177 122 A CA 1.919 54.015 52.037 0.099 0.000 0.636 122 A CB -1.123 17.959 19.000 0.137 0.000 0.815 122 A HN 0.730 nan 8.150 nan 0.000 0.449 123 H N -1.894 117.155 119.070 -0.036 0.000 2.547 123 H HA 0.220 4.776 4.556 0.000 0.000 0.266 123 H C 1.554 176.868 175.328 -0.025 0.000 0.988 123 H CA 0.343 56.369 56.048 -0.036 0.000 1.147 123 H CB 0.226 29.953 29.762 -0.059 0.000 1.365 123 H HN 0.680 nan 8.280 nan 0.000 0.589 124 G N 0.215 109.073 108.800 0.097 0.000 2.260 124 G HA2 -0.195 3.765 3.960 0.000 0.000 0.179 124 G HA3 -0.195 3.765 3.960 0.000 0.000 0.179 124 G C 0.676 175.670 174.900 0.156 0.000 1.002 124 G CA -0.262 44.902 45.100 0.106 0.000 0.677 124 G HN 0.581 nan 8.290 nan 0.000 0.486 125 G N -0.398 108.466 108.800 0.107 0.000 2.539 125 G HA2 0.502 4.462 3.960 0.000 0.000 0.258 125 G HA3 0.502 4.462 3.960 0.000 0.000 0.258 125 G C -0.160 174.789 174.900 0.082 0.000 1.202 125 G CA 0.084 45.284 45.100 0.167 0.000 0.851 125 G HN 0.473 nan 8.290 nan 0.000 0.556 126 H N 0.859 119.817 119.070 -0.188 0.000 2.505 126 H HA 0.176 4.732 4.556 0.000 0.000 0.355 126 H C 1.338 176.489 175.328 -0.295 0.000 1.179 126 H CA -0.694 55.121 56.048 -0.388 0.000 1.343 126 H CB 1.221 30.539 29.762 -0.739 0.000 1.501 126 H HN 0.293 nan 8.280 nan 0.000 0.569 127 L N 1.594 122.169 121.223 -1.080 0.000 2.021 127 L HA -0.233 4.107 4.340 0.000 0.000 0.215 127 L C 2.509 179.116 176.870 -0.439 0.000 1.074 127 L CA 2.175 56.618 54.840 -0.663 0.000 0.760 127 L CB -0.562 41.112 42.059 -0.641 0.000 0.889 127 L HN 0.744 nan 8.230 nan 0.000 0.433 128 T N -5.013 109.330 114.554 -0.352 0.000 3.227 128 T HA -0.109 4.241 4.350 0.000 0.000 0.257 128 T C 0.991 175.842 174.700 0.252 0.000 1.162 128 T CA 0.507 62.568 62.100 -0.064 0.000 1.051 128 T CB -0.658 68.389 68.868 0.298 0.000 0.953 128 T HN 0.496 nan 8.240 nan 0.000 0.535 129 H N 0.054 119.180 119.070 0.095 0.000 2.505 129 H HA 0.459 5.015 4.556 0.000 0.000 0.289 129 H C 1.612 176.974 175.328 0.057 0.000 1.052 129 H CA -0.325 55.799 56.048 0.127 0.000 1.156 129 H CB 0.335 30.131 29.762 0.057 0.000 1.507 129 H HN 0.558 nan 8.280 nan 0.000 0.548 130 G N 0.596 109.460 108.800 0.107 0.000 2.370 130 G HA2 -0.259 3.701 3.960 0.000 0.000 0.174 130 G HA3 -0.259 3.701 3.960 0.000 0.000 0.174 130 G C 0.234 175.115 174.900 -0.032 0.000 1.002 130 G CA -0.067 45.060 45.100 0.045 0.000 0.730 130 G HN 0.304 nan 8.290 nan 0.000 0.497 131 S N 1.929 117.578 115.700 -0.085 0.000 2.552 131 S HA 0.368 4.839 4.470 0.000 0.000 0.289 131 S C 0.025 174.575 174.600 -0.082 0.000 1.304 131 S CA 0.090 58.234 58.200 -0.093 0.000 1.063 131 S CB 1.189 64.311 63.200 -0.132 0.000 0.848 131 S HN 0.204 nan 8.310 nan 0.000 0.499 132 P HA -0.031 nan 4.420 nan 0.000 0.230 132 P C 1.055 178.331 177.300 -0.040 0.000 1.158 132 P CA 0.823 63.899 63.100 -0.039 0.000 0.769 132 P CB -0.252 31.433 31.700 -0.026 0.000 0.807 133 V N -4.116 115.767 119.914 -0.051 0.000 3.647 133 V HA 0.266 4.386 4.120 0.000 0.000 0.279 133 V C 0.773 176.837 176.094 -0.050 0.000 1.314 133 V CA -0.322 61.953 62.300 -0.041 0.000 1.125 133 V CB -0.987 30.815 31.823 -0.035 0.000 0.907 133 V HN 0.026 nan 8.190 nan 0.000 0.434 134 N N 0.418 119.061 118.700 -0.095 0.000 2.432 134 N HA 0.254 4.994 4.740 0.000 0.000 0.292 134 N C 0.929 176.352 175.510 -0.145 0.000 1.193 134 N CA -0.102 52.858 53.050 -0.150 0.000 0.878 134 N CB 2.167 40.476 38.487 -0.298 0.000 1.252 134 N HN 0.165 nan 8.380 nan 0.000 0.520 135 F N 1.337 121.293 119.950 0.011 0.000 2.202 135 F HA -0.117 4.410 4.527 0.000 0.000 0.301 135 F C 2.357 178.154 175.800 -0.005 0.000 1.082 135 F CA 1.275 59.288 58.000 0.021 0.000 1.313 135 F CB -1.098 37.961 39.000 0.099 0.000 1.024 135 F HN 0.438 nan 8.300 nan 0.000 0.495 136 S N 0.568 115.829 115.700 -0.731 0.000 2.359 136 S HA -0.084 4.386 4.470 0.000 0.000 0.224 136 S C 2.287 176.873 174.600 -0.024 0.000 1.035 136 S CA 1.066 59.021 58.200 -0.408 0.000 1.018 136 S CB -1.677 61.181 63.200 -0.570 0.000 0.876 136 S HN 0.553 nan 8.310 nan 0.000 0.448 137 G N 1.193 109.943 108.800 -0.083 0.000 2.511 137 G HA2 0.038 3.998 3.960 0.000 0.000 0.217 137 G HA3 0.038 3.998 3.960 0.000 0.000 0.217 137 G C 1.531 176.428 174.900 -0.006 0.000 1.133 137 G CA 0.294 45.387 45.100 -0.012 0.000 0.792 137 G HN 0.551 nan 8.290 nan 0.000 0.539 138 K N -0.330 120.057 120.400 -0.022 0.000 2.137 138 K HA 0.234 4.554 4.320 0.000 0.000 0.202 138 K C 2.178 178.731 176.600 -0.078 0.000 1.052 138 K CA 0.373 56.645 56.287 -0.026 0.000 0.961 138 K CB -0.065 32.435 32.500 -0.000 0.000 0.741 138 K HN 0.245 nan 8.250 nan 0.000 0.452 139 L N -0.259 120.864 121.223 -0.167 0.000 2.416 139 L HA 0.079 4.419 4.340 0.000 0.000 0.216 139 L C 0.169 176.622 176.870 -0.695 0.000 1.098 139 L CA 0.218 54.778 54.840 -0.466 0.000 0.840 139 L CB 0.114 41.760 42.059 -0.688 0.000 0.981 139 L HN 0.039 nan 8.230 nan 0.000 0.462 140 Y N -1.560 118.775 120.300 0.059 0.000 2.598 140 Y HA 0.316 4.866 4.550 0.000 0.000 0.340 140 Y C 0.069 176.005 175.900 0.061 0.000 1.038 140 Y CA -1.669 56.480 58.100 0.082 0.000 1.100 140 Y CB 0.728 39.278 38.460 0.149 0.000 1.281 140 Y HN -0.233 nan 8.280 nan 0.000 0.488 141 N N 1.643 120.484 118.700 0.236 0.000 2.469 141 N HA 0.239 4.979 4.740 0.000 0.000 0.239 141 N C -1.504 174.078 175.510 0.119 0.000 1.053 141 N CA -0.073 53.056 53.050 0.130 0.000 0.937 141 N CB 0.042 38.591 38.487 0.103 0.000 1.163 141 N HN 0.411 nan 8.380 nan 0.000 0.509 142 I N 3.758 124.380 120.570 0.088 0.000 2.342 142 I HA 0.232 4.402 4.170 0.000 0.000 0.291 142 I C -0.127 175.980 176.117 -0.018 0.000 1.010 142 I CA -0.775 60.561 61.300 0.059 0.000 1.308 142 I CB 1.020 39.056 38.000 0.061 0.000 1.400 142 I HN 0.160 nan 8.210 nan 0.000 0.488 143 V N 9.091 128.978 119.914 -0.044 0.000 2.357 143 V HA 0.368 4.488 4.120 0.000 0.000 0.284 143 V C -2.007 174.057 176.094 -0.050 0.000 1.018 143 V CA -1.381 60.838 62.300 -0.136 0.000 0.841 143 V CB 1.797 33.445 31.823 -0.292 0.000 0.991 143 V HN 0.622 nan 8.190 nan 0.000 0.437 144 P HA 0.464 nan 4.420 nan 0.000 0.281 144 P C -1.767 175.531 177.300 -0.005 0.000 1.264 144 P CA -0.371 62.679 63.100 -0.083 0.000 0.824 144 P CB 1.461 33.086 31.700 -0.125 0.000 1.092 145 Y N -2.105 118.130 120.300 -0.108 0.000 2.513 145 Y HA 0.767 5.317 4.550 0.000 0.000 0.340 145 Y C -0.358 175.438 175.900 -0.173 0.000 1.055 145 Y CA -0.932 57.094 58.100 -0.123 0.000 1.020 145 Y CB 0.862 39.269 38.460 -0.090 0.000 1.301 145 Y HN 0.621 nan 8.280 nan 0.000 0.453 146 G N 2.457 111.263 108.800 0.010 0.000 3.264 146 G HA2 0.669 4.629 3.960 0.000 0.000 0.168 146 G HA3 0.669 4.629 3.960 0.000 0.000 0.168 146 G C -0.886 174.141 174.900 0.211 0.000 1.145 146 G CA -0.669 44.420 45.100 -0.019 0.000 0.855 146 G HN 1.102 nan 8.290 nan 0.000 0.629 147 I N -2.101 118.712 120.570 0.405 0.000 3.067 147 I HA 0.551 4.721 4.170 0.000 0.000 0.312 147 I C -0.927 175.267 176.117 0.129 0.000 1.073 147 I CA -1.002 60.389 61.300 0.151 0.000 1.016 147 I CB 2.048 40.087 38.000 0.066 0.000 1.227 147 I HN 0.201 nan 8.210 nan 0.000 0.456 148 D N 1.625 122.078 120.400 0.089 0.000 2.312 148 D HA 0.140 4.780 4.640 0.000 0.000 0.244 148 D C 1.005 177.343 176.300 0.063 0.000 1.328 148 D CA 0.318 54.367 54.000 0.083 0.000 0.965 148 D CB 0.784 41.647 40.800 0.104 0.000 1.140 148 D HN 0.735 nan 8.370 nan 0.000 0.523 149 A N -0.533 122.321 122.820 0.056 0.000 2.123 149 A HA -0.062 4.258 4.320 0.000 0.000 0.214 149 A C 1.778 179.390 177.584 0.046 0.000 1.152 149 A CA 1.376 53.435 52.037 0.036 0.000 0.728 149 A CB -0.478 18.541 19.000 0.031 0.000 0.814 149 A HN 0.592 nan 8.150 nan 0.000 0.464 150 T N -4.527 110.080 114.554 0.088 0.000 3.081 150 T HA 0.366 4.717 4.350 0.000 0.000 0.255 150 T C 1.370 176.188 174.700 0.198 0.000 1.113 150 T CA 1.114 63.303 62.100 0.147 0.000 1.082 150 T CB -0.024 68.951 68.868 0.179 0.000 0.939 150 T HN 1.582 nan 8.240 nan 0.000 0.506 151 G N 0.909 109.764 108.800 0.092 0.000 2.132 151 G HA2 -0.157 3.803 3.960 0.000 0.000 0.228 151 G HA3 -0.157 3.803 3.960 0.000 0.000 0.228 151 G C -0.288 174.474 174.900 -0.231 0.000 1.000 151 G CA -0.001 45.053 45.100 -0.076 0.000 0.693 151 G HN 0.795 nan 8.290 nan 0.000 0.515 152 H N -1.181 117.958 119.070 0.116 0.000 2.834 152 H HA 0.665 5.221 4.556 0.000 0.000 0.369 152 H C 0.615 175.958 175.328 0.026 0.000 1.174 152 H CA -0.943 55.210 56.048 0.174 0.000 1.165 152 H CB 1.075 30.916 29.762 0.132 0.000 1.820 152 H HN 0.181 nan 8.280 nan 0.000 0.558 153 I N 1.304 121.880 120.570 0.010 0.000 2.533 153 I HA -0.026 4.144 4.170 0.000 0.000 0.284 153 I C 0.056 175.963 176.117 -0.349 0.000 1.109 153 I CA 0.292 61.412 61.300 -0.299 0.000 1.412 153 I CB 0.235 37.857 38.000 -0.630 0.000 1.396 153 I HN 0.555 nan 8.210 nan 0.000 0.543 154 D N 6.097 126.339 120.400 -0.263 0.000 2.456 154 D HA 0.130 4.770 4.640 0.000 0.000 0.219 154 D C 0.519 176.679 176.300 -0.234 0.000 1.126 154 D CA -0.219 53.693 54.000 -0.148 0.000 0.890 154 D CB 0.402 41.176 40.800 -0.043 0.000 1.025 154 D HN 0.309 nan 8.370 nan 0.000 0.511 155 Y N 2.372 122.637 120.300 -0.058 0.000 2.483 155 Y HA -0.062 4.488 4.550 0.000 0.000 0.291 155 Y C 2.291 178.153 175.900 -0.064 0.000 1.143 155 Y CA 0.873 58.923 58.100 -0.083 0.000 1.289 155 Y CB -0.206 38.210 38.460 -0.074 0.000 0.983 155 Y HN 0.537 nan 8.280 nan 0.000 0.556 156 A N -0.104 122.760 122.820 0.074 0.000 1.898 156 A HA -0.177 4.143 4.320 0.000 0.000 0.214 156 A C 1.821 179.409 177.584 0.006 0.000 1.183 156 A CA 1.745 53.805 52.037 0.039 0.000 0.622 156 A CB -0.691 18.329 19.000 0.034 0.000 0.824 156 A HN 0.422 nan 8.150 nan 0.000 0.444 157 D N -0.773 119.618 120.400 -0.015 0.000 2.149 157 D HA -0.119 4.521 4.640 0.000 0.000 0.201 157 D C 1.757 178.034 176.300 -0.039 0.000 0.972 157 D CA 0.981 54.970 54.000 -0.018 0.000 0.835 157 D CB -0.115 40.675 40.800 -0.017 0.000 0.966 157 D HN 0.213 nan 8.370 nan 0.000 0.476 158 L N 0.995 122.157 121.223 -0.102 0.000 2.042 158 L HA -0.111 4.230 4.340 0.000 0.000 0.210 158 L C 2.079 178.907 176.870 -0.068 0.000 1.076 158 L CA 1.878 56.619 54.840 -0.166 0.000 0.749 158 L CB -0.683 41.182 42.059 -0.323 0.000 0.893 158 L HN 0.118 nan 8.230 nan 0.000 0.432 159 E N -0.783 119.402 120.200 -0.025 0.000 2.110 159 E HA -0.251 4.100 4.350 0.000 0.000 0.193 159 E C 2.151 178.755 176.600 0.006 0.000 0.988 159 E CA 1.151 57.552 56.400 0.002 0.000 0.804 159 E CB 0.020 29.729 29.700 0.016 0.000 0.745 159 E HN 0.493 nan 8.360 nan 0.000 0.458 160 K N 0.130 120.533 120.400 0.004 0.000 2.026 160 K HA -0.189 4.131 4.320 0.000 0.000 0.208 160 K C 2.372 178.983 176.600 0.018 0.000 1.048 160 K CA 1.657 57.947 56.287 0.005 0.000 0.929 160 K CB -0.099 32.405 32.500 0.006 0.000 0.713 160 K HN 0.201 nan 8.250 nan 0.000 0.439 161 Q N -0.021 119.810 119.800 0.052 0.000 2.084 161 Q HA -0.155 4.186 4.340 0.000 0.000 0.202 161 Q C 2.171 178.261 176.000 0.150 0.000 0.978 161 Q CA 1.468 57.360 55.803 0.149 0.000 0.844 161 Q CB -0.181 28.657 28.738 0.166 0.000 0.898 161 Q HN 0.337 nan 8.270 nan 0.000 0.426 162 A N 1.529 124.396 122.820 0.078 0.000 1.877 162 A HA -0.227 4.094 4.320 0.000 0.000 0.216 162 A C 1.928 179.541 177.584 0.049 0.000 1.186 162 A CA 1.637 53.715 52.037 0.068 0.000 0.620 162 A CB -0.332 18.689 19.000 0.035 0.000 0.822 162 A HN 0.179 nan 8.150 nan 0.000 0.443 163 K N -0.859 119.553 120.400 0.020 0.000 2.148 163 K HA -0.112 4.208 4.320 0.000 0.000 0.204 163 K C 2.074 178.657 176.600 -0.028 0.000 1.050 163 K CA 1.376 57.662 56.287 -0.001 0.000 0.942 163 K CB -0.034 32.462 32.500 -0.007 0.000 0.724 163 K HN 0.689 nan 8.250 nan 0.000 0.446 164 E N -0.182 119.980 120.200 -0.064 0.000 2.086 164 E HA -0.106 4.244 4.350 0.000 0.000 0.190 164 E C 1.557 178.007 176.600 -0.251 0.000 0.975 164 E CA 0.701 56.991 56.400 -0.184 0.000 0.813 164 E CB 0.292 29.818 29.700 -0.290 0.000 0.768 164 E HN 0.375 nan 8.360 nan 0.000 0.457 165 H N -0.139 118.943 119.070 0.020 0.000 2.563 165 H HA 0.111 4.667 4.556 0.000 0.000 0.264 165 H C 0.419 175.763 175.328 0.026 0.000 0.957 165 H CA 0.401 56.465 56.048 0.027 0.000 1.173 165 H CB 0.576 30.360 29.762 0.037 0.000 1.420 165 H HN -0.029 nan 8.280 nan 0.000 0.551 166 K N 1.541 122.004 120.400 0.106 0.000 3.451 166 K HA -0.103 4.217 4.320 0.000 0.000 0.273 166 K C -2.581 174.065 176.600 0.077 0.000 0.944 166 K CA -0.030 56.296 56.287 0.066 0.000 0.734 166 K CB -0.951 31.572 32.500 0.037 0.000 1.437 166 K HN 0.404 nan 8.250 nan 0.000 0.454 167 P HA 0.038 nan 4.420 nan 0.000 0.269 167 P C 0.619 177.951 177.300 0.052 0.000 1.215 167 P CA 0.408 63.557 63.100 0.083 0.000 0.780 167 P CB 0.650 32.405 31.700 0.092 0.000 0.898 168 K N 1.631 122.063 120.400 0.054 0.000 2.365 168 K HA 0.129 4.449 4.320 0.000 0.000 0.197 168 K C 1.224 177.863 176.600 0.065 0.000 1.042 168 K CA 0.956 57.265 56.287 0.036 0.000 0.987 168 K CB -0.043 32.493 32.500 0.060 0.000 0.779 168 K HN 0.706 nan 8.250 nan 0.000 0.484 169 M N -0.150 119.496 119.600 0.077 0.000 2.413 169 M HA 0.566 5.046 4.480 0.000 0.000 0.287 169 M C -2.103 174.256 176.300 0.097 0.000 1.186 169 M CA -0.795 54.566 55.300 0.102 0.000 0.927 169 M CB 2.024 34.651 32.600 0.044 0.000 1.715 169 M HN 0.044 nan 8.290 nan 0.000 0.478 170 I N 5.258 125.904 120.570 0.127 0.000 2.406 170 I HA 0.436 4.606 4.170 0.000 0.000 0.290 170 I C -0.824 175.367 176.117 0.124 0.000 0.999 170 I CA -0.717 60.661 61.300 0.129 0.000 1.124 170 I CB 1.932 40.003 38.000 0.118 0.000 1.289 170 I HN 0.648 nan 8.210 nan 0.000 0.441 171 I N 5.223 125.848 120.570 0.092 0.000 2.353 171 I HA 0.467 4.637 4.170 0.000 0.000 0.293 171 I C 0.617 176.727 176.117 -0.012 0.000 0.992 171 I CA -0.295 60.953 61.300 -0.087 0.000 1.268 171 I CB 1.542 39.391 38.000 -0.252 0.000 1.387 171 I HN 0.603 nan 8.210 nan 0.000 0.478 172 G N 3.421 112.173 108.800 -0.079 0.000 2.452 172 G HA2 0.774 4.734 3.960 0.000 0.000 0.324 172 G HA3 0.774 4.734 3.960 0.000 0.000 0.324 172 G C -0.441 174.475 174.900 0.028 0.000 1.214 172 G CA -0.618 44.594 45.100 0.187 0.000 0.947 172 G HN 1.002 nan 8.290 nan 0.000 0.478 173 G N -0.262 108.685 108.800 0.245 0.000 2.339 173 G HA2 0.579 4.540 3.960 0.000 0.000 0.381 173 G HA3 0.579 4.540 3.960 0.000 0.000 0.381 173 G C -1.005 174.029 174.900 0.223 0.000 1.400 173 G CA -0.151 44.985 45.100 0.060 0.000 1.002 173 G HN 1.906 nan 8.290 nan 0.000 0.633 174 F N -2.805 117.326 119.950 0.302 0.000 2.807 174 F HA 0.844 5.371 4.527 0.000 0.000 0.316 174 F C 0.445 176.316 175.800 0.119 0.000 1.162 174 F CA -0.404 57.738 58.000 0.236 0.000 0.910 174 F CB 0.974 40.091 39.000 0.196 0.000 1.314 174 F HN 0.467 nan 8.300 nan 0.000 0.454 175 S N -0.431 115.429 115.700 0.267 0.000 2.554 175 S HA 0.578 5.048 4.470 0.000 0.000 0.227 175 S C 0.538 175.032 174.600 -0.177 0.000 1.050 175 S CA 0.491 58.670 58.200 -0.035 0.000 0.927 175 S CB 0.850 64.127 63.200 0.127 0.000 0.859 175 S HN 1.007 nan 8.310 nan 0.000 0.494 176 A N 0.940 123.799 122.820 0.067 0.000 3.292 176 A HA 0.546 4.866 4.320 0.000 0.000 0.231 176 A C -0.970 176.607 177.584 -0.012 0.000 0.952 176 A CA -0.261 51.756 52.037 -0.033 0.000 1.044 176 A CB 0.092 19.066 19.000 -0.043 0.000 1.236 176 A HN 0.321 nan 8.150 nan 0.000 0.525 177 Y N 0.925 121.055 120.300 -0.283 0.000 2.376 177 Y HA 0.480 5.030 4.550 0.000 0.000 0.340 177 Y C 0.967 176.501 175.900 -0.610 0.000 0.965 177 Y CA -0.624 57.156 58.100 -0.534 0.000 1.078 177 Y CB 2.175 40.148 38.460 -0.812 0.000 1.193 177 Y HN 0.269 nan 8.280 nan 0.000 0.452 178 S N 2.107 117.282 115.700 -0.876 0.000 2.556 178 S HA 0.355 4.825 4.470 0.000 0.000 0.216 178 S C 0.749 174.929 174.600 -0.701 0.000 0.970 178 S CA 0.132 57.957 58.200 -0.624 0.000 0.912 178 S CB -0.203 62.786 63.200 -0.351 0.000 0.790 178 S HN 0.832 nan 8.310 nan 0.000 0.504 179 G N 0.775 108.735 108.800 -1.400 0.000 2.532 179 G HA2 0.560 4.521 3.960 0.000 0.000 0.291 179 G HA3 0.560 4.521 3.960 0.000 0.000 0.291 179 G C -0.991 173.803 174.900 -0.177 0.000 1.349 179 G CA -0.655 44.002 45.100 -0.738 0.000 1.038 179 G HN 0.262 nan 8.290 nan 0.000 0.518 180 V N 0.181 120.087 119.914 -0.013 0.000 2.370 180 V HA 0.321 4.441 4.120 0.000 0.000 0.283 180 V C 0.081 176.158 176.094 -0.029 0.000 1.023 180 V CA -0.561 61.679 62.300 -0.100 0.000 0.857 180 V CB 1.307 32.953 31.823 -0.294 0.000 0.985 180 V HN 0.425 nan 8.190 nan 0.000 0.443 181 V N 3.650 123.469 119.914 -0.158 0.000 2.546 181 V HA 0.238 4.358 4.120 0.000 0.000 0.284 181 V C 0.383 176.062 176.094 -0.692 0.000 1.050 181 V CA -0.453 61.644 62.300 -0.339 0.000 0.981 181 V CB 1.658 33.106 31.823 -0.624 0.000 0.990 181 V HN 0.861 nan 8.190 nan 0.000 0.474 182 D N 3.601 123.798 120.400 -0.338 0.000 2.483 182 D HA 0.102 4.742 4.640 0.000 0.000 0.220 182 D C 0.769 176.926 176.300 -0.238 0.000 1.173 182 D CA -0.160 53.583 54.000 -0.428 0.000 0.964 182 D CB 0.284 40.712 40.800 -0.621 0.000 1.046 182 D HN 0.586 nan 8.370 nan 0.000 0.517 183 W N 2.867 124.135 121.300 -0.053 0.000 2.335 183 W HA -0.242 4.419 4.660 0.000 0.000 0.311 183 W C 2.435 178.835 176.519 -0.199 0.000 1.213 183 W CA 0.598 57.915 57.345 -0.047 0.000 1.274 183 W CB -0.296 29.188 29.460 0.039 0.000 1.148 183 W HN 0.466 nan 8.180 nan 0.000 0.498 184 A N 0.715 123.354 122.820 -0.301 0.000 1.940 184 A HA -0.263 4.058 4.320 0.000 0.000 0.219 184 A C 1.887 179.399 177.584 -0.120 0.000 1.176 184 A CA 2.216 54.039 52.037 -0.356 0.000 0.631 184 A CB -0.751 17.968 19.000 -0.469 0.000 0.814 184 A HN 0.183 nan 8.150 nan 0.000 0.446 185 K N -0.210 120.094 120.400 -0.160 0.000 2.057 185 K HA 0.011 4.331 4.320 0.000 0.000 0.206 185 K C 1.897 178.490 176.600 -0.012 0.000 1.050 185 K CA 1.836 58.034 56.287 -0.148 0.000 0.935 185 K CB -0.442 31.828 32.500 -0.383 0.000 0.715 185 K HN 0.510 nan 8.250 nan 0.000 0.439 186 M N -0.136 119.507 119.600 0.073 0.000 2.175 186 M HA -0.106 4.374 4.480 0.000 0.000 0.264 186 M C 2.129 178.506 176.300 0.127 0.000 1.063 186 M CA 1.412 56.802 55.300 0.150 0.000 1.119 186 M CB -0.175 32.573 32.600 0.246 0.000 1.377 186 M HN 0.017 nan 8.290 nan 0.000 0.415 187 R N 1.059 121.632 120.500 0.121 0.000 2.081 187 R HA -0.102 4.238 4.340 0.000 0.000 0.235 187 R C 1.620 177.970 176.300 0.083 0.000 1.131 187 R CA 1.746 57.914 56.100 0.112 0.000 0.960 187 R CB -0.524 29.843 30.300 0.113 0.000 0.856 187 R HN 0.405 nan 8.270 nan 0.000 0.436 188 E N -0.136 120.095 120.200 0.053 0.000 2.038 188 E HA -0.190 4.160 4.350 0.000 0.000 0.195 188 E C 2.012 178.637 176.600 0.041 0.000 1.000 188 E CA 1.832 58.253 56.400 0.035 0.000 0.803 188 E CB -0.222 29.483 29.700 0.009 0.000 0.750 188 E HN 0.357 nan 8.360 nan 0.000 0.448 189 I N 0.948 121.545 120.570 0.046 0.000 2.208 189 I HA -0.304 3.866 4.170 0.000 0.000 0.245 189 I C 2.581 178.729 176.117 0.051 0.000 1.097 189 I CA 1.041 62.367 61.300 0.044 0.000 1.363 189 I CB -0.420 37.608 38.000 0.047 0.000 1.051 189 I HN 0.108 nan 8.210 nan 0.000 0.413 190 A N 0.617 123.484 122.820 0.078 0.000 1.877 190 A HA -0.241 4.079 4.320 0.000 0.000 0.216 190 A C 1.964 179.590 177.584 0.070 0.000 1.186 190 A CA 2.116 54.208 52.037 0.092 0.000 0.620 190 A CB -0.624 18.476 19.000 0.166 0.000 0.822 190 A HN 0.339 nan 8.150 nan 0.000 0.443 191 D N 0.067 120.515 120.400 0.079 0.000 2.144 191 D HA -0.136 4.504 4.640 0.000 0.000 0.199 191 D C 2.428 178.743 176.300 0.024 0.000 0.984 191 D CA 1.739 55.772 54.000 0.056 0.000 0.834 191 D CB -0.396 40.437 40.800 0.056 0.000 0.955 191 D HN 0.583 nan 8.370 nan 0.000 0.465 192 S N 0.540 116.253 115.700 0.023 0.000 2.419 192 S HA -0.162 4.308 4.470 0.000 0.000 0.235 192 S C 1.876 176.478 174.600 0.003 0.000 1.019 192 S CA 0.998 59.205 58.200 0.011 0.000 0.982 192 S CB -0.606 62.602 63.200 0.012 0.000 0.789 192 S HN 0.563 nan 8.310 nan 0.000 0.490 193 I N -3.790 116.781 120.570 0.001 0.000 4.081 193 I HA 0.601 4.771 4.170 0.000 0.000 0.333 193 I C 1.133 177.229 176.117 -0.035 0.000 1.413 193 I CA -0.097 61.197 61.300 -0.010 0.000 1.110 193 I CB -0.117 37.883 38.000 0.001 0.000 1.082 193 I HN 0.281 nan 8.210 nan 0.000 0.402 194 G N 2.045 110.818 108.800 -0.044 0.000 2.198 194 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 194 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 194 G C 0.295 175.082 174.900 -0.189 0.000 1.025 194 G CA 0.244 45.283 45.100 -0.102 0.000 0.769 194 G HN 0.939 nan 8.290 nan 0.000 0.507 195 A N -0.946 121.797 122.820 -0.129 0.000 2.264 195 A HA 0.811 5.132 4.320 0.000 0.000 0.304 195 A C -0.124 177.332 177.584 -0.212 0.000 1.100 195 A CA -0.671 51.270 52.037 -0.160 0.000 0.839 195 A CB 0.725 19.713 19.000 -0.020 0.000 1.121 195 A HN 0.547 nan 8.150 nan 0.000 0.496 196 Y N -0.380 119.838 120.300 -0.137 0.000 2.299 196 Y HA 0.423 4.973 4.550 0.000 0.000 0.326 196 Y C 0.138 176.090 175.900 0.087 0.000 1.164 196 Y CA -0.185 57.764 58.100 -0.253 0.000 1.234 196 Y CB 1.277 39.588 38.460 -0.248 0.000 1.219 196 Y HN 0.490 nan 8.280 nan 0.000 0.497 197 L N 5.833 127.419 121.223 0.605 0.000 2.262 197 L HA 0.439 4.779 4.340 0.000 0.000 0.288 197 L C -1.534 175.559 176.870 0.370 0.000 1.035 197 L CA -0.607 54.473 54.840 0.401 0.000 0.820 197 L CB -0.006 42.241 42.059 0.313 0.000 1.204 197 L HN 0.424 nan 8.230 nan 0.000 0.424 198 F N 6.590 126.579 119.950 0.064 0.000 2.411 198 F HA 0.656 5.183 4.527 0.000 0.000 0.352 198 F C -1.130 174.625 175.800 -0.076 0.000 1.123 198 F CA -1.114 56.860 58.000 -0.043 0.000 1.044 198 F CB 1.279 40.191 39.000 -0.147 0.000 1.135 198 F HN 0.167 nan 8.300 nan 0.000 0.461 199 V N 5.952 125.734 119.914 -0.221 0.000 2.417 199 V HA 0.250 4.370 4.120 0.000 0.000 0.291 199 V C -0.806 174.942 176.094 -0.578 0.000 1.024 199 V CA -0.725 61.271 62.300 -0.506 0.000 0.861 199 V CB 1.535 33.016 31.823 -0.570 0.000 0.985 199 V HN 0.657 nan 8.190 nan 0.000 0.436 200 D N 5.675 125.687 120.400 -0.646 0.000 2.443 200 D HA 0.298 4.938 4.640 0.000 0.000 0.221 200 D C 0.579 176.705 176.300 -0.289 0.000 1.097 200 D CA -0.490 53.283 54.000 -0.377 0.000 0.865 200 D CB 1.336 42.002 40.800 -0.222 0.000 1.034 200 D HN 0.609 nan 8.370 nan 0.000 0.511 201 M N 1.946 121.378 119.600 -0.281 0.000 2.549 201 M HA 0.413 4.893 4.480 0.000 0.000 0.273 201 M C 1.291 177.454 176.300 -0.228 0.000 1.213 201 M CA -0.465 54.673 55.300 -0.269 0.000 0.976 201 M CB 0.840 33.281 32.600 -0.265 0.000 1.457 201 M HN 0.136 nan 8.290 nan 0.000 0.485 202 A N 1.054 123.753 122.820 -0.203 0.000 1.909 202 A HA -0.269 4.051 4.320 0.000 0.000 0.221 202 A C 1.789 179.230 177.584 -0.238 0.000 1.223 202 A CA 2.583 54.494 52.037 -0.211 0.000 0.658 202 A CB -1.316 17.561 19.000 -0.206 0.000 0.831 202 A HN 0.759 nan 8.150 nan 0.000 0.462 203 H N -1.166 117.766 119.070 -0.230 0.000 2.389 203 H HA -0.006 4.550 4.556 0.000 0.000 0.299 203 H C 1.894 177.064 175.328 -0.264 0.000 1.081 203 H CA 1.985 57.942 56.048 -0.153 0.000 1.345 203 H CB 0.057 29.865 29.762 0.077 0.000 1.393 203 H HN 0.438 nan 8.280 nan 0.000 0.520 204 V N -2.579 117.251 119.914 -0.139 0.000 3.647 204 V HA 0.393 4.513 4.120 0.000 0.000 0.279 204 V C 2.094 178.135 176.094 -0.089 0.000 1.314 204 V CA 0.544 62.719 62.300 -0.207 0.000 1.125 204 V CB -0.209 31.338 31.823 -0.459 0.000 0.907 204 V HN 0.381 nan 8.190 nan 0.000 0.434 205 A N 2.139 124.922 122.820 -0.062 0.000 1.903 205 A HA -0.099 4.221 4.320 0.000 0.000 0.219 205 A C 2.347 180.091 177.584 0.267 0.000 1.191 205 A CA 2.478 54.568 52.037 0.089 0.000 0.638 205 A CB -1.416 17.591 19.000 0.012 0.000 0.823 205 A HN 0.748 nan 8.150 nan 0.000 0.451 206 G N -0.385 108.515 108.800 0.167 0.000 2.418 206 G HA2 -0.166 3.795 3.960 0.000 0.000 0.217 206 G HA3 -0.166 3.795 3.960 0.000 0.000 0.217 206 G C 1.552 176.559 174.900 0.179 0.000 1.158 206 G CA 1.057 46.319 45.100 0.270 0.000 0.771 206 G HN 0.460 nan 8.290 nan 0.000 0.545 207 L N 0.196 121.458 121.223 0.065 0.000 2.046 207 L HA -0.073 4.267 4.340 0.000 0.000 0.208 207 L C 2.980 179.982 176.870 0.220 0.000 1.077 207 L CA 0.441 55.338 54.840 0.094 0.000 0.747 207 L CB -0.618 41.501 42.059 0.099 0.000 0.896 207 L HN 0.083 nan 8.230 nan 0.000 0.432 208 V N 0.337 120.419 119.914 0.281 0.000 2.343 208 V HA -0.281 3.839 4.120 0.000 0.000 0.247 208 V C 2.809 179.085 176.094 0.303 0.000 1.051 208 V CA 1.802 64.318 62.300 0.360 0.000 1.036 208 V CB -0.860 31.206 31.823 0.405 0.000 0.654 208 V HN 0.478 nan 8.190 nan 0.000 0.451 209 A N -0.079 122.919 122.820 0.297 0.000 1.940 209 A HA -0.092 4.228 4.320 0.000 0.000 0.219 209 A C 2.235 179.904 177.584 0.141 0.000 1.176 209 A CA 2.010 54.100 52.037 0.088 0.000 0.631 209 A CB -0.570 18.459 19.000 0.049 0.000 0.814 209 A HN 0.608 nan 8.150 nan 0.000 0.446 210 A N -2.194 120.749 122.820 0.205 0.000 2.251 210 A HA 0.421 4.741 4.320 0.000 0.000 0.209 210 A C 1.803 179.457 177.584 0.117 0.000 1.187 210 A CA 1.172 53.304 52.037 0.157 0.000 0.823 210 A CB -0.781 18.267 19.000 0.080 0.000 0.846 210 A HN 1.881 nan 8.150 nan 0.000 0.486 211 G N -1.854 107.030 108.800 0.140 0.000 2.159 211 G HA2 -0.258 3.702 3.960 0.000 0.000 0.256 211 G HA3 -0.258 3.702 3.960 0.000 0.000 0.256 211 G C 0.785 175.764 174.900 0.132 0.000 0.977 211 G CA 0.451 45.630 45.100 0.132 0.000 0.652 211 G HN 0.690 nan 8.290 nan 0.000 0.531 212 V N -0.981 119.020 119.914 0.145 0.000 3.306 212 V HA 0.333 4.453 4.120 0.000 0.000 0.264 212 V C 0.619 176.851 176.094 0.230 0.000 1.149 212 V CA 1.501 63.885 62.300 0.140 0.000 1.143 212 V CB -0.286 31.595 31.823 0.096 0.000 0.767 212 V HN 0.514 nan 8.190 nan 0.000 0.476 213 Y N -0.230 120.152 120.300 0.137 0.000 2.504 213 Y HA 0.519 5.069 4.550 0.000 0.000 0.344 213 Y C -2.778 173.269 175.900 0.245 0.000 1.023 213 Y CA -2.989 55.223 58.100 0.186 0.000 1.020 213 Y CB 2.111 40.708 38.460 0.228 0.000 1.282 213 Y HN -0.030 nan 8.280 nan 0.000 0.454 214 P HA -0.054 nan 4.420 nan 0.000 0.260 214 P C -0.922 176.775 177.300 0.661 0.000 1.172 214 P CA 0.463 63.753 63.100 0.318 0.000 0.760 214 P CB 0.379 32.135 31.700 0.093 0.000 0.773 215 N N 5.172 124.156 118.700 0.474 0.000 2.430 215 N HA 0.087 4.827 4.740 0.000 0.000 0.265 215 N C -1.502 174.169 175.510 0.268 0.000 1.100 215 N CA -2.190 51.074 53.050 0.357 0.000 0.961 215 N CB 0.575 39.215 38.487 0.255 0.000 1.075 215 N HN 0.242 nan 8.380 nan 0.000 0.478 216 P HA -0.024 nan 4.420 nan 0.000 0.235 216 P C 1.299 178.474 177.300 -0.209 0.000 1.177 216 P CA 0.239 63.012 63.100 -0.544 0.000 0.785 216 P CB 0.575 31.370 31.700 -1.508 0.000 0.885 217 V N 3.047 122.881 119.914 -0.132 0.000 2.278 217 V HA -0.156 3.965 4.120 0.000 0.000 0.251 217 V C -0.032 176.002 176.094 -0.100 0.000 1.062 217 V CA 2.745 64.993 62.300 -0.087 0.000 1.038 217 V CB -2.599 29.218 31.823 -0.010 0.000 0.646 217 V HN 0.267 nan 8.190 nan 0.000 0.447 218 P HA -0.062 nan 4.420 nan 0.000 0.245 218 P C 0.784 177.816 177.300 -0.446 0.000 1.212 218 P CA 1.317 64.234 63.100 -0.305 0.000 0.774 218 P CB -0.001 31.484 31.700 -0.359 0.000 0.999 219 H N -1.059 118.006 119.070 -0.008 0.000 2.788 219 H HA 0.374 4.930 4.556 0.000 0.000 0.262 219 H C 1.027 176.313 175.328 -0.071 0.000 0.968 219 H CA -0.016 56.030 56.048 -0.004 0.000 1.218 219 H CB 0.308 30.130 29.762 0.101 0.000 1.443 219 H HN 0.072 nan 8.280 nan 0.000 0.478 220 A N 0.615 123.439 122.820 0.006 0.000 2.279 220 A HA 0.296 4.616 4.320 0.000 0.000 0.303 220 A C 0.340 177.889 177.584 -0.058 0.000 1.108 220 A CA -0.346 51.682 52.037 -0.015 0.000 0.830 220 A CB 0.592 19.580 19.000 -0.020 0.000 1.106 220 A HN 0.303 nan 8.150 nan 0.000 0.493 221 H N -0.565 118.570 119.070 0.108 0.000 2.415 221 H HA 0.252 4.808 4.556 0.000 0.000 0.297 221 H C -0.129 175.237 175.328 0.063 0.000 1.048 221 H CA 1.624 57.736 56.048 0.107 0.000 1.365 221 H CB 0.200 30.071 29.762 0.182 0.000 1.421 221 H HN 0.269 nan 8.280 nan 0.000 0.533 222 V N 0.501 120.524 119.914 0.181 0.000 2.888 222 V HA 0.403 4.523 4.120 0.000 0.000 0.309 222 V C -0.880 175.314 176.094 0.168 0.000 1.114 222 V CA -0.978 61.384 62.300 0.103 0.000 0.940 222 V CB 2.857 34.657 31.823 -0.038 0.000 1.021 222 V HN -0.143 nan 8.190 nan 0.000 0.426 223 V N 2.228 122.202 119.914 0.101 0.000 2.789 223 V HA 0.840 4.960 4.120 0.000 0.000 0.311 223 V C -0.051 176.087 176.094 0.073 0.000 1.073 223 V CA -0.335 61.996 62.300 0.053 0.000 0.921 223 V CB 2.477 34.228 31.823 -0.120 0.000 1.009 223 V HN 1.111 nan 8.190 nan 0.000 0.426 224 T N -0.379 114.242 114.554 0.111 0.000 2.916 224 T HA 0.873 5.224 4.350 0.000 0.000 0.292 224 T C -0.553 174.114 174.700 -0.055 0.000 1.064 224 T CA -0.744 61.406 62.100 0.084 0.000 1.011 224 T CB 2.201 71.228 68.868 0.265 0.000 1.152 224 T HN 0.876 nan 8.240 nan 0.000 0.510 225 T N 0.407 114.916 114.554 -0.075 0.000 2.786 225 T HA 0.635 4.986 4.350 0.000 0.000 0.316 225 T C -0.763 173.882 174.700 -0.092 0.000 1.503 225 T CA -0.248 61.771 62.100 -0.136 0.000 1.019 225 T CB 1.416 70.141 68.868 -0.239 0.000 1.415 225 T HN 1.246 nan 8.240 nan 0.000 0.496 226 T N -0.299 114.170 114.554 -0.141 0.000 2.912 226 T HA 0.544 4.894 4.350 0.000 0.000 0.280 226 T C 1.197 175.829 174.700 -0.114 0.000 0.989 226 T CA 0.103 62.129 62.100 -0.125 0.000 0.995 226 T CB 1.148 69.799 68.868 -0.362 0.000 1.077 226 T HN 0.776 nan 8.240 nan 0.000 0.531 227 T N -2.351 112.209 114.554 0.011 0.000 3.054 227 T HA 0.096 4.446 4.350 0.000 0.000 0.255 227 T C 1.111 175.852 174.700 0.067 0.000 1.035 227 T CA -0.060 62.066 62.100 0.043 0.000 0.941 227 T CB -0.439 68.475 68.868 0.077 0.000 1.026 227 T HN 0.919 nan 8.240 nan 0.000 0.533 228 H N -0.203 118.855 119.070 -0.020 0.000 2.652 228 H HA 0.486 5.042 4.556 0.000 0.000 0.274 228 H C 0.748 176.047 175.328 -0.048 0.000 1.021 228 H CA -0.540 55.495 56.048 -0.021 0.000 1.187 228 H CB 0.333 30.082 29.762 -0.023 0.000 1.505 228 H HN 0.257 nan 8.280 nan 0.000 0.530 229 K N 1.065 121.281 120.400 -0.307 0.000 3.860 229 K HA 0.062 4.382 4.320 0.000 0.000 0.165 229 K C 1.900 178.413 176.600 -0.145 0.000 1.146 229 K CA 0.777 56.897 56.287 -0.278 0.000 1.673 229 K CB -0.220 31.989 32.500 -0.484 0.000 2.306 229 K HN 0.148 nan 8.250 nan 0.000 0.504 230 T N 0.341 114.775 114.554 -0.200 0.000 3.007 230 T HA -0.068 4.282 4.350 0.000 0.000 0.270 230 T C 1.707 176.478 174.700 0.118 0.000 1.107 230 T CA 0.668 62.703 62.100 -0.109 0.000 1.118 230 T CB -0.049 68.652 68.868 -0.278 0.000 0.889 230 T HN 0.050 nan 8.240 nan 0.000 0.506 231 L N 1.077 122.372 121.223 0.121 0.000 2.478 231 L HA 0.498 4.838 4.340 0.000 0.000 0.223 231 L C 1.868 178.893 176.870 0.258 0.000 1.140 231 L CA 0.505 55.499 54.840 0.258 0.000 0.842 231 L CB -1.248 40.901 42.059 0.149 0.000 0.953 231 L HN 0.559 nan 8.230 nan 0.000 0.452 232 A N -1.445 121.489 122.820 0.190 0.000 2.798 232 A HA -0.132 4.188 4.320 0.000 0.000 0.282 232 A C 1.122 178.779 177.584 0.123 0.000 1.464 232 A CA 0.859 52.995 52.037 0.165 0.000 0.844 232 A CB -2.403 16.736 19.000 0.231 0.000 1.006 232 A HN 0.561 nan 8.150 nan 0.000 0.577 233 G N -0.901 107.961 108.800 0.103 0.000 2.857 233 G HA2 0.737 4.697 3.960 0.000 0.000 0.217 233 G HA3 0.737 4.697 3.960 0.000 0.000 0.217 233 G C -2.338 172.620 174.900 0.097 0.000 1.357 233 G CA -0.667 44.481 45.100 0.080 0.000 1.033 233 G HN 0.411 nan 8.290 nan 0.000 0.571 234 P HA 0.219 nan 4.420 nan 0.000 0.274 234 P C -0.735 176.600 177.300 0.059 0.000 1.246 234 P CA -0.382 62.741 63.100 0.039 0.000 0.795 234 P CB 1.001 32.700 31.700 -0.002 0.000 1.006 235 R N 0.623 121.085 120.500 -0.064 0.000 2.370 235 R HA 0.580 4.920 4.340 0.000 0.000 0.309 235 R C 0.761 177.020 176.300 -0.069 0.000 1.059 235 R CA 0.126 56.059 56.100 -0.278 0.000 0.981 235 R CB -0.106 29.907 30.300 -0.479 0.000 0.972 235 R HN 0.777 nan 8.270 nan 0.000 0.437 236 G N 0.748 109.627 108.800 0.132 0.000 2.356 236 G HA2 0.440 4.400 3.960 0.000 0.000 0.294 236 G HA3 0.440 4.400 3.960 0.000 0.000 0.294 236 G C -1.277 173.713 174.900 0.149 0.000 1.423 236 G CA -0.501 44.663 45.100 0.107 0.000 0.806 236 G HN 0.652 nan 8.290 nan 0.000 0.527 237 G N -1.614 107.244 108.800 0.097 0.000 2.597 237 G HA2 0.838 4.798 3.960 0.000 0.000 0.317 237 G HA3 0.838 4.798 3.960 0.000 0.000 0.317 237 G C -1.645 173.277 174.900 0.037 0.000 1.230 237 G CA -0.706 44.439 45.100 0.075 0.000 0.996 237 G HN 1.369 nan 8.290 nan 0.000 0.490 238 L N -0.602 120.632 121.223 0.018 0.000 2.545 238 L HA 0.620 4.960 4.340 0.000 0.000 0.258 238 L C -1.274 175.586 176.870 -0.016 0.000 0.942 238 L CA -0.503 54.330 54.840 -0.012 0.000 0.855 238 L CB 2.068 44.106 42.059 -0.035 0.000 1.374 238 L HN 0.493 nan 8.230 nan 0.000 0.411 239 I N 4.972 125.530 120.570 -0.020 0.000 2.474 239 I HA 0.577 4.747 4.170 0.000 0.000 0.294 239 I C -0.962 175.141 176.117 -0.024 0.000 1.005 239 I CA -0.600 60.710 61.300 0.017 0.000 1.113 239 I CB 1.789 39.847 38.000 0.098 0.000 1.289 239 I HN 0.419 nan 8.210 nan 0.000 0.436 240 L N 5.311 126.535 121.223 0.001 0.000 2.371 240 L HA 0.970 5.310 4.340 0.000 0.000 0.262 240 L C -0.534 176.385 176.870 0.082 0.000 1.006 240 L CA -0.578 54.259 54.840 -0.005 0.000 0.818 240 L CB 2.175 44.170 42.059 -0.107 0.000 1.354 240 L HN 0.731 nan 8.230 nan 0.000 0.415 241 A N 1.921 124.807 122.820 0.110 0.000 2.608 241 A HA 0.789 5.109 4.320 0.000 0.000 0.292 241 A C -1.716 175.941 177.584 0.120 0.000 1.066 241 A CA -0.630 51.474 52.037 0.111 0.000 0.676 241 A CB 2.292 21.361 19.000 0.115 0.000 1.277 241 A HN 0.607 nan 8.150 nan 0.000 0.413 242 K N -0.027 120.463 120.400 0.150 0.000 2.525 242 K HA 0.532 4.852 4.320 0.000 0.000 0.254 242 K C 0.539 177.230 176.600 0.152 0.000 0.934 242 K CA 0.214 56.590 56.287 0.147 0.000 0.802 242 K CB 1.647 34.185 32.500 0.063 0.000 1.295 242 K HN 2.369 nan 8.250 nan 0.000 0.433 243 G N 1.728 110.623 108.800 0.158 0.000 2.168 243 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 243 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 243 G C 0.287 175.210 174.900 0.040 0.000 0.997 243 G CA 0.278 45.427 45.100 0.082 0.000 0.708 243 G HN 0.864 nan 8.290 nan 0.000 0.520 244 G N -0.357 108.475 108.800 0.053 0.000 2.547 244 G HA2 0.712 4.672 3.960 0.000 0.000 0.291 244 G HA3 0.712 4.672 3.960 0.000 0.000 0.291 244 G C 0.577 175.130 174.900 -0.577 0.000 1.211 244 G CA 0.687 45.650 45.100 -0.228 0.000 0.950 244 G HN 1.484 nan 8.290 nan 0.000 0.504 245 S N -1.094 114.289 115.700 -0.528 0.000 2.632 245 S HA 0.215 4.685 4.470 0.000 0.000 0.267 245 S C 1.065 175.272 174.600 -0.655 0.000 1.276 245 S CA -0.086 57.849 58.200 -0.442 0.000 0.998 245 S CB 1.939 64.998 63.200 -0.235 0.000 0.953 245 S HN 0.732 nan 8.310 nan 0.000 0.547 246 E N 0.941 120.923 120.200 -0.363 0.000 2.085 246 E HA -0.179 4.172 4.350 0.000 0.000 0.194 246 E C 2.458 178.946 176.600 -0.187 0.000 0.994 246 E CA 1.560 57.824 56.400 -0.226 0.000 0.801 246 E CB -0.513 29.130 29.700 -0.094 0.000 0.743 246 E HN 0.900 nan 8.360 nan 0.000 0.453 247 E N 0.857 120.953 120.200 -0.173 0.000 2.051 247 E HA -0.207 4.143 4.350 0.000 0.000 0.192 247 E C 1.864 178.380 176.600 -0.140 0.000 0.991 247 E CA 1.384 57.712 56.400 -0.119 0.000 0.799 247 E CB -0.988 28.657 29.700 -0.092 0.000 0.748 247 E HN 0.246 nan 8.360 nan 0.000 0.449 248 L N -0.295 120.799 121.223 -0.215 0.000 2.042 248 L HA -0.128 4.212 4.340 0.000 0.000 0.210 248 L C 2.433 179.221 176.870 -0.138 0.000 1.076 248 L CA 1.951 56.675 54.840 -0.194 0.000 0.749 248 L CB -0.662 41.261 42.059 -0.226 0.000 0.893 248 L HN 0.440 nan 8.230 nan 0.000 0.432 249 Y N 0.570 120.671 120.300 -0.331 0.000 2.293 249 Y HA -0.103 4.447 4.550 0.000 0.000 0.291 249 Y C 2.774 178.494 175.900 -0.299 0.000 1.137 249 Y CA 1.342 59.120 58.100 -0.537 0.000 1.202 249 Y CB -1.598 36.582 38.460 -0.465 0.000 0.990 249 Y HN 0.332 nan 8.280 nan 0.000 0.537 250 K N 1.080 121.470 120.400 -0.017 0.000 2.057 250 K HA -0.158 4.162 4.320 0.000 0.000 0.206 250 K C 2.011 178.593 176.600 -0.029 0.000 1.050 250 K CA 1.691 57.968 56.287 -0.017 0.000 0.935 250 K CB -0.784 31.707 32.500 -0.014 0.000 0.715 250 K HN 0.390 nan 8.250 nan 0.000 0.439 251 K N 0.057 120.423 120.400 -0.056 0.000 2.063 251 K HA 0.014 4.334 4.320 0.000 0.000 0.208 251 K C 2.291 178.856 176.600 -0.059 0.000 1.048 251 K CA 1.483 57.733 56.287 -0.062 0.000 0.928 251 K CB -0.385 32.059 32.500 -0.094 0.000 0.713 251 K HN 0.299 nan 8.250 nan 0.000 0.442 252 L N 1.166 122.336 121.223 -0.088 0.000 2.046 252 L HA -0.220 4.120 4.340 0.000 0.000 0.208 252 L C 2.053 178.956 176.870 0.056 0.000 1.077 252 L CA 1.017 55.824 54.840 -0.055 0.000 0.747 252 L CB -0.529 41.451 42.059 -0.131 0.000 0.896 252 L HN 0.221 nan 8.230 nan 0.000 0.432 253 N N -0.412 118.320 118.700 0.053 0.000 2.120 253 N HA -0.143 4.597 4.740 0.000 0.000 0.188 253 N C 2.040 177.680 175.510 0.215 0.000 1.024 253 N CA 1.496 54.586 53.050 0.068 0.000 0.852 253 N CB -0.234 38.103 38.487 -0.250 0.000 1.003 253 N HN 0.153 nan 8.380 nan 0.000 0.424 254 S N 0.507 116.277 115.700 0.118 0.000 2.383 254 S HA 0.016 4.486 4.470 0.000 0.000 0.227 254 S C 2.028 176.665 174.600 0.063 0.000 1.026 254 S CA 0.891 59.149 58.200 0.098 0.000 0.981 254 S CB -0.198 63.022 63.200 0.034 0.000 0.818 254 S HN 0.489 nan 8.310 nan 0.000 0.472 255 A N 1.000 123.848 122.820 0.046 0.000 1.933 255 A HA -0.033 4.287 4.320 0.000 0.000 0.218 255 A C 2.283 179.923 177.584 0.094 0.000 1.175 255 A CA 1.341 53.394 52.037 0.027 0.000 0.628 255 A CB -0.709 18.274 19.000 -0.030 0.000 0.814 255 A HN 0.351 nan 8.150 nan 0.000 0.444 256 V N -2.370 117.637 119.914 0.155 0.000 2.283 256 V HA 0.058 4.178 4.120 0.000 0.000 0.243 256 V C 0.826 177.067 176.094 0.245 0.000 1.039 256 V CA 1.711 64.129 62.300 0.197 0.000 1.016 256 V CB -0.473 31.495 31.823 0.243 0.000 0.650 256 V HN 0.548 nan 8.190 nan 0.000 0.449 257 F N 1.257 121.292 119.950 0.142 0.000 2.588 257 F HA 0.552 5.079 4.527 0.000 0.000 0.314 257 F C -2.505 173.371 175.800 0.126 0.000 1.134 257 F CA -2.081 55.971 58.000 0.087 0.000 0.961 257 F CB 2.201 41.203 39.000 0.003 0.000 1.239 257 F HN -0.127 nan 8.300 nan 0.000 0.448 258 P HA 0.162 nan 4.420 nan 0.000 0.255 258 P C 0.950 178.033 177.300 -0.361 0.000 1.301 258 P CA 0.602 63.017 63.100 -1.142 0.000 0.817 258 P CB 0.312 31.347 31.700 -1.109 0.000 1.259 259 G N 1.329 110.035 108.800 -0.156 0.000 2.511 259 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 259 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 259 G C 1.455 176.399 174.900 0.075 0.000 1.218 259 G CA 1.021 46.108 45.100 -0.022 0.000 0.788 259 G HN 0.403 nan 8.290 nan 0.000 0.560 260 G N -1.447 107.437 108.800 0.140 0.000 3.228 260 G HA2 0.457 4.417 3.960 0.000 0.000 0.245 260 G HA3 0.457 4.417 3.960 0.000 0.000 0.245 260 G C 0.517 175.468 174.900 0.084 0.000 1.051 260 G CA -0.077 45.128 45.100 0.174 0.000 0.809 260 G HN 0.461 nan 8.290 nan 0.000 0.531 261 Q N -1.265 118.613 119.800 0.129 0.000 2.544 261 Q HA 0.589 4.929 4.340 0.000 0.000 0.291 261 Q C 0.220 176.407 176.000 0.312 0.000 1.068 261 Q CA -0.690 55.207 55.803 0.157 0.000 0.785 261 Q CB 2.172 30.918 28.738 0.013 0.000 1.481 261 Q HN 0.128 nan 8.270 nan 0.000 0.430 262 G N -0.330 108.653 108.800 0.306 0.000 3.441 262 G HA2 0.500 4.460 3.960 0.000 0.000 0.195 262 G HA3 0.500 4.460 3.960 0.000 0.000 0.195 262 G C -0.182 174.846 174.900 0.213 0.000 1.633 262 G CA -0.068 45.250 45.100 0.363 0.000 0.895 262 G HN 0.563 nan 8.290 nan 0.000 0.654 263 G N 1.316 110.245 108.800 0.215 0.000 2.442 263 G HA2 0.522 4.482 3.960 0.000 0.000 0.249 263 G HA3 0.522 4.482 3.960 0.000 0.000 0.249 263 G C -2.151 172.731 174.900 -0.030 0.000 1.263 263 G CA -0.485 44.616 45.100 0.001 0.000 0.846 263 G HN 0.413 nan 8.290 nan 0.000 0.555 264 P HA 0.247 nan 4.420 nan 0.000 0.278 264 P C -0.359 176.935 177.300 -0.009 0.000 1.258 264 P CA -0.549 62.546 63.100 -0.008 0.000 0.811 264 P CB 1.491 33.122 31.700 -0.115 0.000 1.063 265 L N 2.361 123.609 121.223 0.041 0.000 2.328 265 L HA 0.181 4.521 4.340 0.000 0.000 0.280 265 L C 1.858 178.697 176.870 -0.052 0.000 1.111 265 L CA -0.575 54.249 54.840 -0.027 0.000 0.909 265 L CB 0.096 42.049 42.059 -0.176 0.000 1.277 265 L HN 0.220 nan 8.230 nan 0.000 0.433 266 M N 0.746 120.376 119.600 0.050 0.000 2.202 266 M HA -0.176 4.304 4.480 0.000 0.000 0.262 266 M C 2.176 178.517 176.300 0.069 0.000 1.063 266 M CA 1.831 57.153 55.300 0.037 0.000 1.097 266 M CB -1.128 31.486 32.600 0.023 0.000 1.382 266 M HN 0.693 nan 8.290 nan 0.000 0.413 267 H N -1.897 117.142 119.070 -0.051 0.000 2.423 267 H HA 0.036 4.592 4.556 0.000 0.000 0.297 267 H C 1.959 177.271 175.328 -0.027 0.000 1.075 267 H CA 0.959 56.984 56.048 -0.039 0.000 1.342 267 H CB -0.689 29.044 29.762 -0.047 0.000 1.395 267 H HN 0.132 nan 8.280 nan 0.000 0.530 268 V N 1.305 120.945 119.914 -0.456 0.000 2.453 268 V HA -0.164 3.957 4.120 0.000 0.000 0.247 268 V C 2.467 178.486 176.094 -0.125 0.000 1.048 268 V CA 1.451 63.571 62.300 -0.300 0.000 1.049 268 V CB -0.377 31.239 31.823 -0.346 0.000 0.672 268 V HN 0.431 nan 8.190 nan 0.000 0.457 269 I N 0.655 121.167 120.570 -0.096 0.000 2.361 269 I HA -0.215 3.955 4.170 0.000 0.000 0.251 269 I C 2.620 178.722 176.117 -0.024 0.000 1.133 269 I CA 1.329 62.603 61.300 -0.043 0.000 1.413 269 I CB -0.499 37.482 38.000 -0.032 0.000 1.073 269 I HN 0.296 nan 8.210 nan 0.000 0.424 270 A N 0.905 123.716 122.820 -0.015 0.000 1.930 270 A HA -0.098 4.222 4.320 0.000 0.000 0.217 270 A C 2.435 180.016 177.584 -0.006 0.000 1.175 270 A CA 1.760 53.797 52.037 -0.000 0.000 0.627 270 A CB -1.259 17.752 19.000 0.018 0.000 0.815 270 A HN 0.448 nan 8.150 nan 0.000 0.443 271 G N -0.183 108.609 108.800 -0.015 0.000 2.402 271 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 271 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 271 G C 1.652 176.547 174.900 -0.009 0.000 1.162 271 G CA 1.031 46.124 45.100 -0.011 0.000 0.777 271 G HN 0.581 nan 8.290 nan 0.000 0.539 272 K N 0.644 121.036 120.400 -0.013 0.000 2.097 272 K HA 0.040 4.361 4.320 0.000 0.000 0.206 272 K C 2.933 179.526 176.600 -0.012 0.000 1.049 272 K CA 0.953 57.237 56.287 -0.005 0.000 0.933 272 K CB -0.212 32.286 32.500 -0.002 0.000 0.717 272 K HN 0.267 nan 8.250 nan 0.000 0.442 273 A N 1.051 123.862 122.820 -0.014 0.000 1.877 273 A HA -0.147 4.173 4.320 0.000 0.000 0.216 273 A C 2.330 179.897 177.584 -0.028 0.000 1.186 273 A CA 1.660 53.686 52.037 -0.019 0.000 0.620 273 A CB -0.808 18.185 19.000 -0.012 0.000 0.822 273 A HN 0.173 nan 8.150 nan 0.000 0.443 274 V N -0.414 119.486 119.914 -0.023 0.000 2.548 274 V HA -0.049 4.071 4.120 0.000 0.000 0.249 274 V C 2.708 178.774 176.094 -0.046 0.000 1.055 274 V CA 1.995 64.278 62.300 -0.028 0.000 1.065 274 V CB -0.580 31.235 31.823 -0.014 0.000 0.681 274 V HN 0.593 nan 8.190 nan 0.000 0.462 275 A N -0.244 122.552 122.820 -0.041 0.000 1.930 275 A HA -0.092 4.228 4.320 0.000 0.000 0.217 275 A C 2.111 179.619 177.584 -0.127 0.000 1.175 275 A CA 1.869 53.869 52.037 -0.060 0.000 0.627 275 A CB -0.527 18.461 19.000 -0.021 0.000 0.815 275 A HN 0.561 nan 8.150 nan 0.000 0.443 276 L N -0.769 120.395 121.223 -0.100 0.000 2.201 276 L HA -0.150 4.190 4.340 0.000 0.000 0.212 276 L C 2.579 179.343 176.870 -0.177 0.000 1.105 276 L CA 1.699 56.457 54.840 -0.136 0.000 0.775 276 L CB -0.338 41.678 42.059 -0.072 0.000 0.913 276 L HN 0.472 nan 8.230 nan 0.000 0.440 277 K N 0.546 120.869 120.400 -0.130 0.000 2.103 277 K HA -0.148 4.172 4.320 0.000 0.000 0.204 277 K C 1.837 178.347 176.600 -0.150 0.000 1.052 277 K CA 1.080 57.296 56.287 -0.118 0.000 0.945 277 K CB 0.129 32.586 32.500 -0.072 0.000 0.722 277 K HN 0.324 nan 8.250 nan 0.000 0.443 278 E N 0.058 120.158 120.200 -0.166 0.000 2.150 278 E HA -0.145 4.205 4.350 0.000 0.000 0.193 278 E C 1.738 178.115 176.600 -0.372 0.000 0.985 278 E CA 0.873 57.168 56.400 -0.176 0.000 0.814 278 E CB -0.033 29.594 29.700 -0.122 0.000 0.752 278 E HN 0.387 nan 8.360 nan 0.000 0.466 279 A N 0.560 122.993 122.820 -0.645 0.000 2.168 279 A HA -0.060 4.260 4.320 0.000 0.000 0.215 279 A C 1.927 179.144 177.584 -0.612 0.000 1.152 279 A CA 0.774 52.017 52.037 -1.325 0.000 0.716 279 A CB -0.295 18.040 19.000 -1.107 0.000 0.794 279 A HN 0.146 nan 8.150 nan 0.000 0.465 280 M N -0.220 119.196 119.600 -0.306 0.000 2.509 280 M HA 0.066 4.546 4.480 0.000 0.000 0.250 280 M C -0.103 176.175 176.300 -0.037 0.000 1.132 280 M CA 0.175 55.391 55.300 -0.139 0.000 1.080 280 M CB 0.151 32.679 32.600 -0.120 0.000 1.408 280 M HN 0.158 nan 8.290 nan 0.000 0.484 281 E N 0.908 121.097 120.200 -0.018 0.000 2.415 281 E HA -0.007 4.343 4.350 0.000 0.000 0.262 281 E C -1.767 174.907 176.600 0.122 0.000 1.038 281 E CA -1.229 55.203 56.400 0.053 0.000 0.921 281 E CB 0.052 29.791 29.700 0.065 0.000 0.950 281 E HN 0.022 nan 8.360 nan 0.000 0.438 282 P HA -0.125 nan 4.420 nan 0.000 0.217 282 P C 0.615 177.992 177.300 0.129 0.000 1.150 282 P CA 1.157 64.316 63.100 0.100 0.000 0.832 282 P CB 0.352 32.092 31.700 0.066 0.000 0.787 283 E N -1.529 118.750 120.200 0.132 0.000 2.204 283 E HA -0.167 4.183 4.350 0.000 0.000 0.195 283 E C 1.614 178.339 176.600 0.208 0.000 0.990 283 E CA 0.787 57.271 56.400 0.140 0.000 0.821 283 E CB -1.118 28.649 29.700 0.112 0.000 0.750 283 E HN 0.263 nan 8.360 nan 0.000 0.477 284 F N 1.470 121.475 119.950 0.093 0.000 2.186 284 F HA -0.097 4.430 4.527 0.000 0.000 0.299 284 F C 2.055 177.962 175.800 0.179 0.000 1.090 284 F CA 1.367 59.459 58.000 0.154 0.000 1.307 284 F CB 0.097 39.153 39.000 0.092 0.000 1.019 284 F HN -0.143 nan 8.300 nan 0.000 0.489 285 K N -0.320 120.202 120.400 0.202 0.000 2.057 285 K HA -0.171 4.149 4.320 0.000 0.000 0.206 285 K C 2.143 178.752 176.600 0.016 0.000 1.050 285 K CA 1.905 58.244 56.287 0.087 0.000 0.935 285 K CB -0.424 32.143 32.500 0.111 0.000 0.715 285 K HN 0.421 nan 8.250 nan 0.000 0.439 286 T N -1.524 113.063 114.554 0.056 0.000 2.867 286 T HA -0.192 4.158 4.350 0.000 0.000 0.268 286 T C 1.878 176.594 174.700 0.027 0.000 1.057 286 T CA 0.977 63.102 62.100 0.041 0.000 1.136 286 T CB -0.524 68.383 68.868 0.065 0.000 0.874 286 T HN 0.375 nan 8.240 nan 0.000 0.466 287 Y N 2.283 122.527 120.300 -0.093 0.000 2.145 287 Y HA -0.061 4.489 4.550 0.000 0.000 0.286 287 Y C 2.561 178.353 175.900 -0.181 0.000 1.145 287 Y CA 1.478 59.496 58.100 -0.137 0.000 1.148 287 Y CB -0.600 37.741 38.460 -0.198 0.000 0.981 287 Y HN 0.093 nan 8.280 nan 0.000 0.507 288 Q N 0.579 120.025 119.800 -0.591 0.000 2.170 288 Q HA -0.205 4.135 4.340 0.000 0.000 0.203 288 Q C 2.175 177.992 176.000 -0.304 0.000 0.976 288 Q CA 1.823 57.276 55.803 -0.585 0.000 0.858 288 Q CB -0.412 28.093 28.738 -0.388 0.000 0.907 288 Q HN 0.708 nan 8.270 nan 0.000 0.433 289 Q N -0.149 119.545 119.800 -0.177 0.000 2.079 289 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 289 Q C 2.140 178.089 176.000 -0.086 0.000 0.974 289 Q CA 0.866 56.617 55.803 -0.085 0.000 0.840 289 Q CB 0.040 28.756 28.738 -0.036 0.000 0.898 289 Q HN 0.280 nan 8.270 nan 0.000 0.430 290 Q N 0.050 119.789 119.800 -0.102 0.000 2.124 290 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 290 Q C 2.235 178.180 176.000 -0.092 0.000 0.977 290 Q CA 0.965 56.731 55.803 -0.061 0.000 0.850 290 Q CB -0.186 28.546 28.738 -0.011 0.000 0.901 290 Q HN 0.254 nan 8.270 nan 0.000 0.429 291 V N 0.966 120.750 119.914 -0.217 0.000 2.287 291 V HA -0.305 3.815 4.120 0.000 0.000 0.248 291 V C 2.381 178.437 176.094 -0.063 0.000 1.053 291 V CA 1.997 64.181 62.300 -0.193 0.000 1.027 291 V CB -1.068 30.533 31.823 -0.370 0.000 0.646 291 V HN 0.357 nan 8.190 nan 0.000 0.447 292 A N 0.002 122.790 122.820 -0.053 0.000 1.898 292 A HA -0.190 4.131 4.320 0.000 0.000 0.216 292 A C 2.467 180.057 177.584 0.010 0.000 1.181 292 A CA 2.581 54.625 52.037 0.012 0.000 0.620 292 A CB -0.745 18.270 19.000 0.025 0.000 0.819 292 A HN 0.535 nan 8.150 nan 0.000 0.442 293 K N 0.160 120.556 120.400 -0.006 0.000 2.057 293 K HA -0.193 4.127 4.320 0.000 0.000 0.207 293 K C 1.773 178.378 176.600 0.008 0.000 1.049 293 K CA 1.947 58.234 56.287 -0.001 0.000 0.931 293 K CB -1.161 31.336 32.500 -0.005 0.000 0.714 293 K HN 0.572 nan 8.250 nan 0.000 0.440 294 N N 0.421 119.130 118.700 0.016 0.000 2.166 294 N HA -0.037 4.703 4.740 0.000 0.000 0.186 294 N C 2.083 177.633 175.510 0.067 0.000 1.019 294 N CA 1.537 54.611 53.050 0.040 0.000 0.856 294 N CB -0.388 38.130 38.487 0.052 0.000 0.993 294 N HN 0.541 nan 8.380 nan 0.000 0.426 295 A N 1.280 124.145 122.820 0.075 0.000 1.902 295 A HA -0.119 4.201 4.320 0.000 0.000 0.217 295 A C 2.155 179.773 177.584 0.057 0.000 1.181 295 A CA 1.293 53.412 52.037 0.136 0.000 0.623 295 A CB -0.302 18.778 19.000 0.132 0.000 0.818 295 A HN 0.226 nan 8.150 nan 0.000 0.443 296 K N -0.354 120.050 120.400 0.006 0.000 2.057 296 K HA -0.022 4.298 4.320 0.000 0.000 0.206 296 K C 2.322 178.889 176.600 -0.055 0.000 1.050 296 K CA 1.031 57.290 56.287 -0.046 0.000 0.935 296 K CB -0.320 32.161 32.500 -0.031 0.000 0.715 296 K HN 0.427 nan 8.250 nan 0.000 0.439 297 A N 1.327 124.135 122.820 -0.020 0.000 1.908 297 A HA -0.188 4.132 4.320 0.000 0.000 0.218 297 A C 2.115 179.691 177.584 -0.014 0.000 1.181 297 A CA 1.609 53.634 52.037 -0.020 0.000 0.627 297 A CB -0.471 18.523 19.000 -0.009 0.000 0.818 297 A HN 0.202 nan 8.150 nan 0.000 0.445 298 M N -0.868 118.748 119.600 0.027 0.000 2.175 298 M HA -0.101 4.379 4.480 0.000 0.000 0.264 298 M C 2.069 178.370 176.300 0.002 0.000 1.063 298 M CA 1.109 56.473 55.300 0.107 0.000 1.119 298 M CB -0.366 32.417 32.600 0.305 0.000 1.377 298 M HN 0.258 nan 8.290 nan 0.000 0.415 299 V N 0.584 120.315 119.914 -0.305 0.000 2.343 299 V HA -0.255 3.865 4.120 0.000 0.000 0.247 299 V C 2.021 178.022 176.094 -0.155 0.000 1.051 299 V CA 1.866 63.875 62.300 -0.484 0.000 1.036 299 V CB -0.769 30.736 31.823 -0.529 0.000 0.654 299 V HN 0.478 nan 8.190 nan 0.000 0.451 300 E N -0.007 120.133 120.200 -0.099 0.000 2.049 300 E HA -0.229 4.121 4.350 0.000 0.000 0.198 300 E C 2.250 178.836 176.600 -0.024 0.000 1.007 300 E CA 1.942 58.310 56.400 -0.053 0.000 0.809 300 E CB -0.341 29.330 29.700 -0.049 0.000 0.749 300 E HN 0.454 nan 8.360 nan 0.000 0.450 301 V N 0.687 120.586 119.914 -0.026 0.000 2.287 301 V HA -0.272 3.848 4.120 0.000 0.000 0.248 301 V C 2.035 178.094 176.094 -0.059 0.000 1.053 301 V CA 1.886 64.148 62.300 -0.064 0.000 1.027 301 V CB -0.627 31.121 31.823 -0.125 0.000 0.646 301 V HN 0.211 nan 8.190 nan 0.000 0.447 302 F N -0.337 119.569 119.950 -0.072 0.000 2.161 302 F HA -0.177 4.350 4.527 0.000 0.000 0.300 302 F C 2.159 177.999 175.800 0.067 0.000 1.089 302 F CA 1.613 59.606 58.000 -0.012 0.000 1.282 302 F CB -0.421 38.526 39.000 -0.089 0.000 1.010 302 F HN 0.058 nan 8.300 nan 0.000 0.485 303 L N -0.612 120.706 121.223 0.158 0.000 2.056 303 L HA -0.184 4.156 4.340 0.000 0.000 0.207 303 L C 2.314 179.219 176.870 0.060 0.000 1.078 303 L CA 1.376 56.270 54.840 0.089 0.000 0.749 303 L CB -0.673 41.397 42.059 0.019 0.000 0.901 303 L HN 0.132 nan 8.230 nan 0.000 0.433 304 E N -0.126 120.092 120.200 0.031 0.000 2.110 304 E HA -0.179 4.172 4.350 0.000 0.000 0.193 304 E C 1.990 178.603 176.600 0.022 0.000 0.988 304 E CA 0.722 57.128 56.400 0.010 0.000 0.804 304 E CB 0.048 29.742 29.700 -0.011 0.000 0.745 304 E HN 0.281 nan 8.360 nan 0.000 0.458 305 R N -0.315 120.216 120.500 0.051 0.000 2.323 305 R HA 0.011 4.351 4.340 0.000 0.000 0.198 305 R C 1.022 177.377 176.300 0.091 0.000 0.988 305 R CA 0.777 56.931 56.100 0.090 0.000 1.041 305 R CB 0.056 30.421 30.300 0.107 0.000 0.926 305 R HN 0.333 nan 8.270 nan 0.000 0.476 306 G N 0.455 109.286 108.800 0.052 0.000 2.142 306 G HA2 -0.287 3.674 3.960 0.000 0.000 0.225 306 G HA3 -0.287 3.674 3.960 0.000 0.000 0.225 306 G C -0.473 174.321 174.900 -0.176 0.000 1.015 306 G CA -0.180 44.876 45.100 -0.073 0.000 0.716 306 G HN 0.300 nan 8.290 nan 0.000 0.508 307 Y N -0.246 120.103 120.300 0.080 0.000 2.387 307 Y HA 0.564 5.114 4.550 0.000 0.000 0.330 307 Y C 0.783 176.736 175.900 0.089 0.000 1.133 307 Y CA -0.819 57.357 58.100 0.128 0.000 1.152 307 Y CB 1.309 39.944 38.460 0.293 0.000 1.215 307 Y HN 0.079 nan 8.280 nan 0.000 0.466 308 K N 2.477 122.993 120.400 0.193 0.000 2.316 308 K HA 0.411 4.731 4.320 0.000 0.000 0.289 308 K C -1.490 175.160 176.600 0.082 0.000 1.070 308 K CA -0.200 56.145 56.287 0.097 0.000 0.928 308 K CB 0.282 32.814 32.500 0.052 0.000 1.039 308 K HN 0.499 nan 8.250 nan 0.000 0.480 309 V N 5.867 125.798 119.914 0.028 0.000 2.328 309 V HA 0.101 4.221 4.120 0.000 0.000 0.278 309 V C 0.027 176.096 176.094 -0.042 0.000 1.021 309 V CA -0.980 61.305 62.300 -0.026 0.000 0.838 309 V CB 1.340 33.089 31.823 -0.124 0.000 0.999 309 V HN 0.559 nan 8.190 nan 0.000 0.447 310 V N 5.115 125.004 119.914 -0.042 0.000 2.644 310 V HA 0.019 4.139 4.120 0.000 0.000 0.305 310 V C 1.323 177.345 176.094 -0.121 0.000 1.053 310 V CA 1.395 63.650 62.300 -0.075 0.000 1.186 310 V CB 0.501 32.273 31.823 -0.085 0.000 0.895 310 V HN 1.229 nan 8.190 nan 0.000 0.490 311 S N 2.593 118.212 115.700 -0.134 0.000 2.857 311 S HA -0.236 4.234 4.470 0.000 0.000 0.268 311 S C 1.478 176.043 174.600 -0.059 0.000 1.297 311 S CA 1.372 59.449 58.200 -0.206 0.000 1.280 311 S CB -1.610 61.333 63.200 -0.429 0.000 1.562 311 S HN 2.388 nan 8.310 nan 0.000 0.661 312 G N 0.195 108.964 108.800 -0.051 0.000 2.196 312 G HA2 0.110 4.070 3.960 0.000 0.000 0.268 312 G HA3 0.110 4.070 3.960 0.000 0.000 0.268 312 G C 0.820 175.681 174.900 -0.063 0.000 0.975 312 G CA 1.066 46.147 45.100 -0.033 0.000 0.648 312 G HN 1.985 nan 8.290 nan 0.000 0.538 313 G N -2.916 105.824 108.800 -0.100 0.000 2.335 313 G HA2 0.711 4.671 3.960 0.000 0.000 0.291 313 G HA3 0.711 4.671 3.960 0.000 0.000 0.291 313 G C -0.867 173.951 174.900 -0.137 0.000 1.261 313 G CA 0.755 45.780 45.100 -0.125 0.000 0.871 313 G HN 1.490 nan 8.290 nan 0.000 0.491 314 T N -0.987 113.500 114.554 -0.112 0.000 2.932 314 T HA 0.581 4.931 4.350 0.000 0.000 0.318 314 T C -1.400 173.269 174.700 -0.051 0.000 1.265 314 T CA -0.320 61.723 62.100 -0.095 0.000 1.036 314 T CB 1.948 70.795 68.868 -0.035 0.000 1.209 314 T HN 0.324 nan 8.240 nan 0.000 0.484 315 D N 2.097 122.476 120.400 -0.035 0.000 2.513 315 D HA 0.194 4.834 4.640 0.000 0.000 0.222 315 D C 0.205 176.597 176.300 0.152 0.000 1.210 315 D CA -0.028 53.991 54.000 0.031 0.000 0.825 315 D CB 0.678 41.477 40.800 -0.001 0.000 1.037 315 D HN 0.660 nan 8.370 nan 0.000 0.506 316 N N -0.702 118.079 118.700 0.136 0.000 3.600 316 N HA -0.010 4.730 4.740 0.000 0.000 0.351 316 N C 0.842 176.453 175.510 0.170 0.000 1.614 316 N CA -0.403 52.791 53.050 0.238 0.000 0.664 316 N CB -0.142 38.538 38.487 0.322 0.000 2.485 316 N HN -0.172 nan 8.380 nan 0.000 0.629 317 H N -0.921 118.183 119.070 0.056 0.000 2.548 317 H HA 0.359 4.915 4.556 0.000 0.000 0.265 317 H C 0.070 175.413 175.328 0.026 0.000 0.969 317 H CA -0.067 55.997 56.048 0.026 0.000 1.155 317 H CB -0.388 29.376 29.762 0.002 0.000 1.394 317 H HN 0.518 nan 8.280 nan 0.000 0.570 318 L N -1.477 119.468 121.223 -0.463 0.000 2.250 318 L HA 0.776 5.116 4.340 0.000 0.000 0.252 318 L C -1.163 175.618 176.870 -0.147 0.000 1.054 318 L CA -1.654 52.944 54.840 -0.404 0.000 0.856 318 L CB 1.813 43.524 42.059 -0.579 0.000 1.443 318 L HN -0.035 nan 8.230 nan 0.000 0.427 319 F N -1.809 117.979 119.950 -0.270 0.000 2.725 319 F HA 0.755 5.282 4.527 0.000 0.000 0.309 319 F C -2.141 173.508 175.800 -0.252 0.000 1.132 319 F CA -1.233 56.610 58.000 -0.262 0.000 0.957 319 F CB 0.824 39.674 39.000 -0.250 0.000 1.286 319 F HN 0.550 nan 8.300 nan 0.000 0.440 320 L N 2.980 124.203 121.223 -0.001 0.000 2.325 320 L HA 0.775 5.115 4.340 0.000 0.000 0.278 320 L C -0.825 176.054 176.870 0.015 0.000 1.023 320 L CA -1.399 53.399 54.840 -0.070 0.000 0.811 320 L CB 1.970 43.981 42.059 -0.080 0.000 1.249 320 L HN 0.627 nan 8.230 nan 0.000 0.431 321 V N 1.943 121.833 119.914 -0.040 0.000 2.334 321 V HA 0.171 4.292 4.120 0.000 0.000 0.281 321 V C -0.226 175.884 176.094 0.028 0.000 1.016 321 V CA -0.663 61.637 62.300 -0.001 0.000 0.832 321 V CB 1.414 33.196 31.823 -0.069 0.000 0.999 321 V HN 0.619 nan 8.190 nan 0.000 0.439 322 D N 4.363 124.791 120.400 0.045 0.000 2.339 322 D HA 0.158 4.798 4.640 0.000 0.000 0.256 322 D C 0.172 176.523 176.300 0.084 0.000 1.214 322 D CA -0.220 53.803 54.000 0.038 0.000 0.877 322 D CB 1.793 42.602 40.800 0.015 0.000 1.111 322 D HN 0.276 nan 8.370 nan 0.000 0.478 323 L N 4.803 126.072 121.223 0.076 0.000 2.728 323 L HA 0.062 4.402 4.340 0.000 0.000 0.238 323 L C 2.031 178.937 176.870 0.060 0.000 1.143 323 L CA 0.139 55.040 54.840 0.102 0.000 0.937 323 L CB 0.041 42.164 42.059 0.107 0.000 1.225 323 L HN 0.322 nan 8.230 nan 0.000 0.507 324 V N 0.814 120.750 119.914 0.036 0.000 2.282 324 V HA -0.315 3.805 4.120 0.000 0.000 0.249 324 V C 2.274 178.378 176.094 0.016 0.000 1.057 324 V CA 2.184 64.497 62.300 0.021 0.000 1.032 324 V CB -0.612 31.218 31.823 0.011 0.000 0.645 324 V HN 0.632 nan 8.190 nan 0.000 0.447 325 D N -0.423 119.983 120.400 0.010 0.000 2.310 325 D HA -0.179 4.461 4.640 0.000 0.000 0.212 325 D C 1.577 177.870 176.300 -0.012 0.000 0.965 325 D CA 0.766 54.763 54.000 -0.006 0.000 0.879 325 D CB -0.223 40.566 40.800 -0.019 0.000 0.921 325 D HN 0.339 nan 8.370 nan 0.000 0.510 326 K N 0.311 120.714 120.400 0.006 0.000 2.404 326 K HA 0.036 4.357 4.320 0.000 0.000 0.194 326 K C 0.157 176.773 176.600 0.026 0.000 1.023 326 K CA -0.244 56.049 56.287 0.009 0.000 1.094 326 K CB -0.081 32.451 32.500 0.053 0.000 0.841 326 K HN 0.063 nan 8.250 nan 0.000 0.523 327 N N 1.014 119.728 118.700 0.024 0.000 2.738 327 N HA -0.205 4.535 4.740 0.000 0.000 0.249 327 N C -0.907 174.623 175.510 0.032 0.000 1.047 327 N CA 0.757 53.821 53.050 0.023 0.000 0.707 327 N CB -1.384 37.113 38.487 0.016 0.000 0.937 327 N HN 0.241 nan 8.380 nan 0.000 0.545 328 L N -0.146 121.102 121.223 0.042 0.000 2.388 328 L HA 0.502 4.842 4.340 0.000 0.000 0.264 328 L C 0.774 177.665 176.870 0.034 0.000 0.998 328 L CA -0.765 54.102 54.840 0.045 0.000 0.817 328 L CB 2.182 44.282 42.059 0.069 0.000 1.338 328 L HN 0.124 nan 8.230 nan 0.000 0.414 329 T N -2.054 112.514 114.554 0.023 0.000 2.928 329 T HA 0.317 4.667 4.350 0.000 0.000 0.284 329 T C 1.173 175.872 174.700 -0.001 0.000 1.008 329 T CA -0.104 62.002 62.100 0.009 0.000 1.057 329 T CB 1.776 70.646 68.868 0.004 0.000 1.018 329 T HN 0.707 nan 8.240 nan 0.000 0.493 330 G N 0.635 109.425 108.800 -0.017 0.000 2.450 330 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 330 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 330 G C 1.329 176.196 174.900 -0.055 0.000 1.130 330 G CA 0.807 45.887 45.100 -0.034 0.000 0.760 330 G HN 0.830 nan 8.290 nan 0.000 0.557 331 K N 0.367 120.724 120.400 -0.072 0.000 2.057 331 K HA -0.095 4.225 4.320 0.000 0.000 0.207 331 K C 2.369 178.937 176.600 -0.053 0.000 1.049 331 K CA 1.467 57.695 56.287 -0.098 0.000 0.931 331 K CB -0.126 32.308 32.500 -0.111 0.000 0.714 331 K HN 0.432 nan 8.250 nan 0.000 0.440 332 E N -0.059 120.127 120.200 -0.023 0.000 2.028 332 E HA -0.163 4.187 4.350 0.000 0.000 0.191 332 E C 2.039 178.639 176.600 -0.000 0.000 0.988 332 E CA 0.995 57.392 56.400 -0.005 0.000 0.799 332 E CB -0.152 29.555 29.700 0.011 0.000 0.755 332 E HN 0.395 nan 8.360 nan 0.000 0.447 333 A N 1.975 124.798 122.820 0.006 0.000 1.892 333 A HA -0.290 4.030 4.320 0.000 0.000 0.218 333 A C 2.065 179.647 177.584 -0.003 0.000 1.188 333 A CA 1.973 54.019 52.037 0.014 0.000 0.631 333 A CB -0.688 18.326 19.000 0.024 0.000 0.822 333 A HN 0.316 nan 8.150 nan 0.000 0.447 334 D N 0.078 120.465 120.400 -0.023 0.000 2.104 334 D HA -0.141 4.499 4.640 0.000 0.000 0.194 334 D C 2.100 178.386 176.300 -0.024 0.000 0.994 334 D CA 1.733 55.713 54.000 -0.033 0.000 0.830 334 D CB -0.183 40.581 40.800 -0.060 0.000 0.959 334 D HN 0.339 nan 8.370 nan 0.000 0.452 335 A N 0.911 123.717 122.820 -0.023 0.000 1.930 335 A HA 0.055 4.375 4.320 0.000 0.000 0.217 335 A C 2.442 180.022 177.584 -0.007 0.000 1.175 335 A CA 2.167 54.196 52.037 -0.013 0.000 0.627 335 A CB -0.730 18.264 19.000 -0.010 0.000 0.815 335 A HN 0.361 nan 8.150 nan 0.000 0.443 336 A N -0.203 122.615 122.820 -0.003 0.000 1.873 336 A HA -0.007 4.313 4.320 0.000 0.000 0.215 336 A C 2.150 179.731 177.584 -0.005 0.000 1.186 336 A CA 1.429 53.467 52.037 0.001 0.000 0.616 336 A CB -0.607 18.400 19.000 0.012 0.000 0.823 336 A HN 0.453 nan 8.150 nan 0.000 0.442 337 L N -0.604 120.618 121.223 -0.003 0.000 2.083 337 L HA -0.117 4.223 4.340 0.000 0.000 0.209 337 L C 2.788 179.637 176.870 -0.036 0.000 1.083 337 L CA 0.971 55.808 54.840 -0.005 0.000 0.752 337 L CB -0.707 41.357 42.059 0.007 0.000 0.899 337 L HN 0.500 nan 8.230 nan 0.000 0.433 338 G N -0.380 108.397 108.800 -0.038 0.000 2.422 338 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 338 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 338 G C 1.729 176.579 174.900 -0.083 0.000 1.146 338 G CA 0.313 45.375 45.100 -0.063 0.000 0.769 338 G HN 0.281 nan 8.290 nan 0.000 0.547 339 R N 0.235 120.708 120.500 -0.045 0.000 2.237 339 R HA 0.119 4.459 4.340 0.000 0.000 0.219 339 R C 2.181 178.446 176.300 -0.058 0.000 1.080 339 R CA 0.713 56.790 56.100 -0.038 0.000 0.995 339 R CB -0.027 30.262 30.300 -0.018 0.000 0.875 339 R HN 0.336 nan 8.270 nan 0.000 0.462 340 A N 0.458 123.235 122.820 -0.071 0.000 2.460 340 A HA 0.130 4.450 4.320 0.000 0.000 0.258 340 A C -0.086 177.429 177.584 -0.115 0.000 1.300 340 A CA -0.334 51.657 52.037 -0.076 0.000 0.913 340 A CB 0.115 19.087 19.000 -0.047 0.000 1.031 340 A HN 0.323 nan 8.150 nan 0.000 0.512 341 N N -1.114 117.455 118.700 -0.218 0.000 2.741 341 N HA -0.141 4.599 4.740 0.000 0.000 0.250 341 N C -0.635 174.691 175.510 -0.307 0.000 1.115 341 N CA 1.106 53.883 53.050 -0.455 0.000 0.724 341 N CB -1.578 36.759 38.487 -0.250 0.000 1.090 341 N HN 0.608 nan 8.380 nan 0.000 0.558 342 I N 0.452 120.923 120.570 -0.165 0.000 2.359 342 I HA 0.167 4.337 4.170 0.000 0.000 0.284 342 I C 0.051 176.140 176.117 -0.047 0.000 1.018 342 I CA -0.343 60.932 61.300 -0.041 0.000 1.173 342 I CB 1.383 39.406 38.000 0.039 0.000 1.326 342 I HN -0.117 nan 8.210 nan 0.000 0.462 343 T N 6.471 121.016 114.554 -0.016 0.000 2.733 343 T HA 0.478 4.829 4.350 0.000 0.000 0.294 343 T C 0.259 174.960 174.700 0.002 0.000 0.956 343 T CA -0.415 61.696 62.100 0.018 0.000 0.987 343 T CB 1.141 70.074 68.868 0.108 0.000 0.920 343 T HN 0.450 nan 8.240 nan 0.000 0.470 344 V N 1.448 121.351 119.914 -0.017 0.000 3.271 344 V HA 0.794 4.914 4.120 0.000 0.000 0.305 344 V C -1.046 175.022 176.094 -0.043 0.000 1.303 344 V CA -1.272 61.001 62.300 -0.046 0.000 1.038 344 V CB 2.163 33.947 31.823 -0.066 0.000 1.197 344 V HN 0.884 nan 8.190 nan 0.000 0.478 345 N N -0.168 118.494 118.700 -0.063 0.000 2.287 345 N HA 0.308 5.048 4.740 0.000 0.000 0.289 345 N C -1.031 174.433 175.510 -0.076 0.000 1.066 345 N CA -0.772 52.242 53.050 -0.059 0.000 0.841 345 N CB 2.574 41.038 38.487 -0.037 0.000 1.599 345 N HN 0.987 nan 8.380 nan 0.000 0.476 346 K N 1.573 121.920 120.400 -0.088 0.000 2.469 346 K HA 0.100 4.420 4.320 0.000 0.000 0.274 346 K C -0.939 175.614 176.600 -0.078 0.000 0.983 346 K CA 0.025 56.256 56.287 -0.093 0.000 0.974 346 K CB 0.352 32.773 32.500 -0.133 0.000 0.913 346 K HN 0.672 nan 8.250 nan 0.000 0.493 347 N N 0.263 118.923 118.700 -0.067 0.000 2.367 347 N HA 0.129 4.869 4.740 0.000 0.000 0.278 347 N C -1.666 173.820 175.510 -0.040 0.000 1.117 347 N CA -0.480 52.539 53.050 -0.053 0.000 0.867 347 N CB 2.161 40.609 38.487 -0.066 0.000 1.649 347 N HN 0.638 nan 8.380 nan 0.000 0.479 348 S N 0.425 116.110 115.700 -0.024 0.000 2.573 348 S HA 0.373 4.843 4.470 0.000 0.000 0.277 348 S C -0.082 174.504 174.600 -0.024 0.000 1.346 348 S CA -0.556 57.636 58.200 -0.014 0.000 1.034 348 S CB 0.537 63.738 63.200 0.002 0.000 0.879 348 S HN 0.420 nan 8.310 nan 0.000 0.528 349 V N -0.995 118.903 119.914 -0.026 0.000 3.074 349 V HA 0.654 4.774 4.120 0.000 0.000 0.314 349 V C -3.107 172.943 176.094 -0.073 0.000 1.117 349 V CA -3.288 58.981 62.300 -0.051 0.000 1.014 349 V CB 1.015 32.810 31.823 -0.047 0.000 1.057 349 V HN 0.505 nan 8.190 nan 0.000 0.438 350 P HA 0.170 nan 4.420 nan 0.000 0.261 350 P C -0.198 177.013 177.300 -0.149 0.000 1.183 350 P CA 0.756 63.651 63.100 -0.341 0.000 0.761 350 P CB -0.092 31.267 31.700 -0.568 0.000 0.785 351 N N 0.025 118.710 118.700 -0.024 0.000 2.747 351 N HA -0.186 4.554 4.740 0.000 0.000 0.249 351 N C -0.223 175.295 175.510 0.014 0.000 1.107 351 N CA 0.823 53.892 53.050 0.031 0.000 0.707 351 N CB -1.546 36.950 38.487 0.015 0.000 1.054 351 N HN 0.544 nan 8.380 nan 0.000 0.555 352 D N 1.545 121.952 120.400 0.013 0.000 2.434 352 D HA 0.061 4.701 4.640 0.000 0.000 0.252 352 D C -0.647 175.664 176.300 0.018 0.000 1.185 352 D CA -0.960 53.046 54.000 0.010 0.000 0.886 352 D CB 0.899 41.705 40.800 0.009 0.000 1.148 352 D HN 0.195 nan 8.370 nan 0.000 0.483 353 P HA -0.002 nan 4.420 nan 0.000 0.241 353 P C 0.006 177.318 177.300 0.021 0.000 1.191 353 P CA 0.361 63.472 63.100 0.018 0.000 0.771 353 P CB 0.550 32.259 31.700 0.016 0.000 0.929 354 K N 0.507 120.919 120.400 0.021 0.000 2.185 354 K HA 0.359 4.679 4.320 0.000 0.000 0.240 354 K C 0.666 177.286 176.600 0.032 0.000 0.983 354 K CA -0.551 55.752 56.287 0.027 0.000 0.873 354 K CB 1.454 33.969 32.500 0.024 0.000 1.118 354 K HN 0.013 nan 8.250 nan 0.000 0.441 355 S N 0.105 115.832 115.700 0.046 0.000 2.614 355 S HA 0.201 4.671 4.470 0.000 0.000 0.265 355 S C -1.811 172.830 174.600 0.068 0.000 1.303 355 S CA -0.874 57.359 58.200 0.056 0.000 1.000 355 S CB 0.799 64.041 63.200 0.070 0.000 0.935 355 S HN 0.241 nan 8.310 nan 0.000 0.551 356 P HA -0.098 nan 4.420 nan 0.000 0.218 356 P C 0.824 178.189 177.300 0.108 0.000 1.146 356 P CA 1.013 64.156 63.100 0.071 0.000 0.813 356 P CB -0.050 31.689 31.700 0.065 0.000 0.778 357 F N -1.193 118.756 119.950 -0.002 0.000 2.615 357 F HA -0.028 4.499 4.527 0.000 0.000 0.297 357 F C 1.715 177.518 175.800 0.004 0.000 1.124 357 F CA 0.804 58.805 58.000 0.001 0.000 1.451 357 F CB 0.001 39.002 39.000 0.002 0.000 1.103 357 F HN -0.280 nan 8.300 nan 0.000 0.569 358 V N -0.917 119.023 119.914 0.043 0.000 2.599 358 V HA 0.071 4.192 4.120 0.000 0.000 0.237 358 V C 0.810 176.880 176.094 -0.040 0.000 1.081 358 V CA 1.046 63.337 62.300 -0.014 0.000 1.107 358 V CB -0.584 31.270 31.823 0.050 0.000 0.808 358 V HN 0.447 nan 8.190 nan 0.000 0.486 359 T N -0.775 113.774 114.554 -0.008 0.000 0.541 359 T HA -0.250 4.100 4.350 0.000 0.000 0.774 359 T C 0.117 174.812 174.700 -0.009 0.000 0.992 359 T CA 0.392 62.484 62.100 -0.013 0.000 4.077 359 T CB -1.412 67.436 68.868 -0.033 0.000 2.303 359 T HN 0.409 nan 8.240 nan 0.000 0.398 360 S N 1.231 116.928 115.700 -0.006 0.000 2.843 360 S HA 0.649 5.119 4.470 0.000 0.000 0.249 360 S C 0.574 175.177 174.600 0.004 0.000 1.047 360 S CA -0.099 58.103 58.200 0.003 0.000 1.042 360 S CB 0.652 63.856 63.200 0.008 0.000 0.936 360 S HN 1.318 nan 8.310 nan 0.000 0.531 361 G N 1.522 110.315 108.800 -0.011 0.000 2.600 361 G HA2 0.690 4.650 3.960 0.000 0.000 0.293 361 G HA3 0.690 4.650 3.960 0.000 0.000 0.293 361 G C -1.740 173.135 174.900 -0.042 0.000 1.408 361 G CA -0.775 44.315 45.100 -0.016 0.000 0.782 361 G HN 0.345 nan 8.290 nan 0.000 0.482 362 I N -2.380 118.151 120.570 -0.065 0.000 2.769 362 I HA 0.820 4.990 4.170 0.000 0.000 0.298 362 I C -0.696 175.317 176.117 -0.172 0.000 1.128 362 I CA -1.250 59.989 61.300 -0.103 0.000 1.031 362 I CB 2.634 40.578 38.000 -0.092 0.000 1.235 362 I HN 0.557 nan 8.210 nan 0.000 0.423 363 R N 3.857 124.241 120.500 -0.193 0.000 2.460 363 R HA 0.811 5.151 4.340 0.000 0.000 0.303 363 R C -1.718 174.350 176.300 -0.386 0.000 0.968 363 R CA -0.561 55.372 56.100 -0.279 0.000 0.889 363 R CB 1.990 32.178 30.300 -0.187 0.000 1.123 363 R HN 0.684 nan 8.270 nan 0.000 0.455 364 V N 2.814 122.318 119.914 -0.682 0.000 2.588 364 V HA 0.667 4.787 4.120 0.000 0.000 0.304 364 V C 0.116 175.813 176.094 -0.662 0.000 1.042 364 V CA -0.701 61.148 62.300 -0.752 0.000 0.877 364 V CB 1.879 32.979 31.823 -1.205 0.000 0.996 364 V HN 0.965 nan 8.190 nan 0.000 0.425 365 G N 1.053 109.652 108.800 -0.336 0.000 2.571 365 G HA2 0.555 4.516 3.960 0.000 0.000 0.304 365 G HA3 0.555 4.516 3.960 0.000 0.000 0.304 365 G C 0.320 175.170 174.900 -0.083 0.000 1.314 365 G CA 0.206 45.200 45.100 -0.177 0.000 0.975 365 G HN 0.761 nan 8.290 nan 0.000 0.485 366 T N -1.228 113.320 114.554 -0.009 0.000 3.069 366 T HA 0.240 4.591 4.350 0.000 0.000 0.252 366 T C -0.967 173.729 174.700 -0.007 0.000 1.053 366 T CA -0.203 61.895 62.100 -0.003 0.000 0.964 366 T CB 0.375 69.261 68.868 0.031 0.000 1.005 366 T HN 0.227 nan 8.240 nan 0.000 0.532 367 P HA -0.039 nan 4.420 nan 0.000 0.216 367 P C 1.858 179.187 177.300 0.047 0.000 1.153 367 P CA 1.638 64.751 63.100 0.021 0.000 0.858 367 P CB -0.233 31.473 31.700 0.012 0.000 0.789 368 A N -0.068 122.698 122.820 -0.089 0.000 1.855 368 A HA -0.170 4.150 4.320 0.000 0.000 0.215 368 A C 2.182 179.745 177.584 -0.034 0.000 1.191 368 A CA 1.866 53.775 52.037 -0.213 0.000 0.613 368 A CB -1.749 16.994 19.000 -0.428 0.000 0.829 368 A HN 0.304 nan 8.150 nan 0.000 0.442 369 I N -2.627 117.853 120.570 -0.150 0.000 2.361 369 I HA -0.143 4.027 4.170 0.000 0.000 0.251 369 I C 2.051 178.078 176.117 -0.149 0.000 1.133 369 I CA 2.056 63.119 61.300 -0.396 0.000 1.413 369 I CB -1.066 36.518 38.000 -0.694 0.000 1.073 369 I HN 0.126 nan 8.210 nan 0.000 0.424 370 T N 1.093 115.666 114.554 0.033 0.000 2.737 370 T HA -0.149 4.201 4.350 0.000 0.000 0.265 370 T C 1.968 176.850 174.700 0.303 0.000 1.038 370 T CA 1.807 64.008 62.100 0.169 0.000 1.144 370 T CB -0.351 68.584 68.868 0.112 0.000 0.866 370 T HN 0.417 nan 8.240 nan 0.000 0.434 371 R N 1.169 121.886 120.500 0.362 0.000 2.193 371 R HA 0.039 4.379 4.340 0.000 0.000 0.229 371 R C 2.335 178.701 176.300 0.110 0.000 1.110 371 R CA 1.112 57.301 56.100 0.148 0.000 0.988 371 R CB -0.110 30.225 30.300 0.059 0.000 0.871 371 R HN 0.233 nan 8.270 nan 0.000 0.458 372 R N -1.146 119.447 120.500 0.155 0.000 2.275 372 R HA 0.034 4.374 4.340 0.000 0.000 0.199 372 R C 0.603 177.055 176.300 0.253 0.000 0.989 372 R CA 1.028 57.206 56.100 0.129 0.000 1.016 372 R CB 0.340 30.684 30.300 0.073 0.000 0.918 372 R HN 0.450 nan 8.270 nan 0.000 0.473 373 G N -0.857 108.096 108.800 0.256 0.000 2.255 373 G HA2 -0.205 3.755 3.960 0.000 0.000 0.196 373 G HA3 -0.205 3.755 3.960 0.000 0.000 0.196 373 G C -0.135 174.892 174.900 0.212 0.000 0.998 373 G CA -0.404 44.893 45.100 0.328 0.000 0.656 373 G HN 0.123 nan 8.290 nan 0.000 0.490 374 F N 2.057 121.872 119.950 -0.225 0.000 2.553 374 F HA 0.562 5.089 4.527 0.001 0.000 0.356 374 F C 1.174 176.905 175.800 -0.115 0.000 1.142 374 F CA 0.252 58.072 58.000 -0.299 0.000 1.322 374 F CB 0.679 39.540 39.000 -0.231 0.000 1.126 374 F HN 0.055 nan 8.300 nan 0.000 0.599 375 K N 1.380 121.784 120.400 0.006 0.000 2.261 375 K HA 0.280 4.600 4.320 0.000 0.000 0.242 375 K C 0.870 177.462 176.600 -0.013 0.000 1.083 375 K CA -0.830 55.468 56.287 0.018 0.000 0.880 375 K CB 1.446 33.953 32.500 0.012 0.000 1.353 375 K HN 0.320 nan 8.250 nan 0.000 0.486 376 E N 0.781 120.975 120.200 -0.010 0.000 2.086 376 E HA -0.295 4.055 4.350 0.000 0.000 0.200 376 E C 1.735 178.298 176.600 -0.061 0.000 1.012 376 E CA 2.191 58.577 56.400 -0.023 0.000 0.812 376 E CB -0.296 29.392 29.700 -0.020 0.000 0.743 376 E HN 0.627 nan 8.360 nan 0.000 0.453 377 A N 0.936 123.709 122.820 -0.078 0.000 1.883 377 A HA -0.275 4.045 4.320 0.000 0.000 0.217 377 A C 2.026 179.498 177.584 -0.186 0.000 1.186 377 A CA 1.967 53.938 52.037 -0.110 0.000 0.624 377 A CB -0.547 18.400 19.000 -0.088 0.000 0.822 377 A HN 0.157 nan 8.150 nan 0.000 0.444 378 E N -0.046 119.998 120.200 -0.261 0.000 2.106 378 E HA 0.052 4.402 4.350 0.000 0.000 0.192 378 E C 2.202 178.624 176.600 -0.297 0.000 0.984 378 E CA 1.207 57.328 56.400 -0.466 0.000 0.806 378 E CB -0.485 28.628 29.700 -0.979 0.000 0.750 378 E HN 0.579 nan 8.360 nan 0.000 0.458 379 A N 1.128 123.895 122.820 -0.088 0.000 1.902 379 A HA -0.223 4.097 4.320 0.000 0.000 0.217 379 A C 1.924 179.471 177.584 -0.062 0.000 1.181 379 A CA 1.580 53.637 52.037 0.034 0.000 0.623 379 A CB -0.298 18.745 19.000 0.072 0.000 0.818 379 A HN 0.081 nan 8.150 nan 0.000 0.443 380 K N -0.696 119.637 120.400 -0.112 0.000 2.025 380 K HA -0.170 4.151 4.320 0.000 0.000 0.207 380 K C 2.148 178.597 176.600 -0.252 0.000 1.049 380 K CA 1.515 57.720 56.287 -0.136 0.000 0.933 380 K CB -0.145 32.287 32.500 -0.114 0.000 0.714 380 K HN 0.693 nan 8.250 nan 0.000 0.438 381 E N 1.007 120.989 120.200 -0.363 0.000 2.110 381 E HA -0.215 4.135 4.350 0.000 0.000 0.193 381 E C 2.013 177.988 176.600 -1.043 0.000 0.988 381 E CA 0.785 56.813 56.400 -0.621 0.000 0.804 381 E CB 0.026 29.353 29.700 -0.622 0.000 0.745 381 E HN 0.107 nan 8.360 nan 0.000 0.458 382 L N 0.795 121.545 121.223 -0.788 0.000 2.046 382 L HA -0.065 4.276 4.340 0.000 0.000 0.208 382 L C 2.263 178.995 176.870 -0.229 0.000 1.077 382 L CA 2.225 56.735 54.840 -0.550 0.000 0.747 382 L CB -0.827 41.182 42.059 -0.083 0.000 0.896 382 L HN 0.169 nan 8.230 nan 0.000 0.432 383 A N -0.418 122.311 122.820 -0.152 0.000 1.940 383 A HA -0.094 4.226 4.320 0.000 0.000 0.219 383 A C 2.339 179.729 177.584 -0.324 0.000 1.176 383 A CA 1.617 53.585 52.037 -0.116 0.000 0.631 383 A CB -1.621 17.361 19.000 -0.029 0.000 0.814 383 A HN 0.555 nan 8.150 nan 0.000 0.446 384 G N -1.133 107.489 108.800 -0.298 0.000 2.433 384 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 384 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 384 G C 1.335 176.210 174.900 -0.041 0.000 1.186 384 G CA 1.004 45.975 45.100 -0.214 0.000 0.779 384 G HN 0.588 nan 8.290 nan 0.000 0.543 385 W N 0.771 122.026 121.300 -0.075 0.000 2.342 385 W HA 0.034 4.694 4.660 -0.000 0.000 0.297 385 W C 2.749 179.226 176.519 -0.070 0.000 1.213 385 W CA 0.680 57.995 57.345 -0.049 0.000 1.251 385 W CB -1.089 28.365 29.460 -0.010 0.000 1.136 385 W HN 0.223 nan 8.180 nan 0.000 0.526 386 M N -0.682 118.992 119.600 0.123 0.000 2.086 386 M HA -0.221 4.259 4.480 0.000 0.000 0.261 386 M C 2.115 178.353 176.300 -0.103 0.000 1.067 386 M CA 1.739 57.060 55.300 0.036 0.000 1.116 386 M CB -0.963 31.689 32.600 0.087 0.000 1.348 386 M HN -0.133 nan 8.290 nan 0.000 0.407 387 C N 0.545 119.676 119.300 -0.281 0.000 2.435 387 C HA -0.118 4.342 4.460 0.000 0.000 0.279 387 C C 2.186 177.153 174.990 -0.039 0.000 1.321 387 C CA 0.607 59.448 59.018 -0.295 0.000 1.752 387 C CB -1.093 26.435 27.740 -0.353 0.000 1.959 387 C HN 0.536 nan 8.230 nan 0.000 0.500 388 D N 0.753 121.157 120.400 0.008 0.000 2.117 388 D HA -0.098 4.542 4.640 0.000 0.000 0.197 388 D C 2.188 178.517 176.300 0.048 0.000 0.987 388 D CA 1.077 55.108 54.000 0.052 0.000 0.829 388 D CB -0.409 40.439 40.800 0.081 0.000 0.961 388 D HN 0.295 nan 8.370 nan 0.000 0.460 389 V N 1.178 121.117 119.914 0.041 0.000 2.307 389 V HA -0.190 3.930 4.120 0.000 0.000 0.245 389 V C 2.664 178.787 176.094 0.048 0.000 1.045 389 V CA 1.066 63.388 62.300 0.036 0.000 1.024 389 V CB -0.466 31.377 31.823 0.033 0.000 0.651 389 V HN 0.183 nan 8.190 nan 0.000 0.449 390 L N -0.179 121.073 121.223 0.048 0.000 2.131 390 L HA -0.191 4.149 4.340 0.000 0.000 0.210 390 L C 2.339 179.310 176.870 0.168 0.000 1.092 390 L CA 1.424 56.324 54.840 0.101 0.000 0.759 390 L CB -0.762 41.333 42.059 0.060 0.000 0.903 390 L HN 0.359 nan 8.230 nan 0.000 0.435 391 D N -0.186 120.313 120.400 0.165 0.000 2.097 391 D HA -0.093 4.547 4.640 0.000 0.000 0.197 391 D C 1.122 177.471 176.300 0.081 0.000 0.984 391 D CA 1.198 55.282 54.000 0.140 0.000 0.826 391 D CB 0.052 40.920 40.800 0.113 0.000 0.973 391 D HN 0.165 nan 8.370 nan 0.000 0.460 392 S N 0.256 115.993 115.700 0.062 0.000 2.312 392 S HA 0.272 4.742 4.470 0.000 0.000 0.211 392 S C 1.246 175.868 174.600 0.036 0.000 1.315 392 S CA -0.338 57.887 58.200 0.041 0.000 1.267 392 S CB 0.373 63.590 63.200 0.029 0.000 1.072 392 S HN 0.153 nan 8.310 nan 0.000 0.490 393 I N 1.713 122.310 120.570 0.045 0.000 2.657 393 I HA -0.191 3.979 4.170 0.000 0.000 0.261 393 I C 1.187 177.319 176.117 0.025 0.000 1.212 393 I CA 1.250 62.572 61.300 0.038 0.000 1.453 393 I CB 0.046 38.074 38.000 0.046 0.000 1.092 393 I HN 0.473 nan 8.210 nan 0.000 0.452 394 N N -0.477 118.236 118.700 0.023 0.000 2.205 394 N HA -0.011 4.729 4.740 0.000 0.000 0.201 394 N C -0.178 175.339 175.510 0.012 0.000 1.128 394 N CA -0.164 52.896 53.050 0.016 0.000 0.867 394 N CB 0.408 38.905 38.487 0.016 0.000 0.996 394 N HN 0.127 nan 8.380 nan 0.000 0.503 395 D N 1.224 121.631 120.400 0.011 0.000 2.411 395 D HA 0.090 4.730 4.640 0.000 0.000 0.225 395 D C 1.059 177.360 176.300 0.001 0.000 1.156 395 D CA 0.119 54.123 54.000 0.006 0.000 0.874 395 D CB 0.937 41.742 40.800 0.008 0.000 1.034 395 D HN 0.347 nan 8.370 nan 0.000 0.502 396 E N 2.909 123.109 120.200 -0.001 0.000 2.160 396 E HA -0.175 4.175 4.350 0.000 0.000 0.195 396 E C 1.852 178.445 176.600 -0.012 0.000 0.991 396 E CA 1.495 57.891 56.400 -0.006 0.000 0.810 396 E CB -0.401 29.297 29.700 -0.004 0.000 0.742 396 E HN 0.609 nan 8.360 nan 0.000 0.466 397 A N 0.200 123.013 122.820 -0.011 0.000 1.969 397 A HA 0.087 4.408 4.320 0.000 0.000 0.218 397 A C 2.690 180.260 177.584 -0.023 0.000 1.169 397 A CA 1.564 53.591 52.037 -0.016 0.000 0.635 397 A CB -0.286 18.707 19.000 -0.012 0.000 0.810 397 A HN 0.439 nan 8.150 nan 0.000 0.445 398 V N 0.187 120.091 119.914 -0.018 0.000 2.323 398 V HA -0.226 3.894 4.120 0.000 0.000 0.244 398 V C 2.394 178.467 176.094 -0.036 0.000 1.041 398 V CA 1.857 64.145 62.300 -0.021 0.000 1.025 398 V CB -0.618 31.203 31.823 -0.004 0.000 0.656 398 V HN 0.569 nan 8.190 nan 0.000 0.451 399 I N -0.399 120.155 120.570 -0.028 0.000 2.226 399 I HA -0.193 3.977 4.170 0.000 0.000 0.245 399 I C 2.688 178.772 176.117 -0.055 0.000 1.100 399 I CA 1.330 62.609 61.300 -0.035 0.000 1.374 399 I CB -0.393 37.594 38.000 -0.021 0.000 1.057 399 I HN 0.333 nan 8.210 nan 0.000 0.413 400 E N 0.694 120.865 120.200 -0.048 0.000 2.077 400 E HA -0.253 4.097 4.350 0.000 0.000 0.193 400 E C 2.224 178.775 176.600 -0.081 0.000 0.989 400 E CA 1.125 57.492 56.400 -0.054 0.000 0.800 400 E CB -0.222 29.455 29.700 -0.039 0.000 0.746 400 E HN 0.420 nan 8.360 nan 0.000 0.452 401 R N 0.497 120.945 120.500 -0.087 0.000 2.096 401 R HA -0.101 4.239 4.340 0.000 0.000 0.235 401 R C 2.204 178.382 176.300 -0.204 0.000 1.127 401 R CA 1.017 57.045 56.100 -0.119 0.000 0.968 401 R CB -0.051 30.194 30.300 -0.092 0.000 0.861 401 R HN 0.071 nan 8.270 nan 0.000 0.440 402 I N 1.181 121.625 120.570 -0.209 0.000 2.406 402 I HA -0.166 4.004 4.170 0.000 0.000 0.249 402 I C 2.277 178.208 176.117 -0.310 0.000 1.122 402 I CA 1.158 62.257 61.300 -0.335 0.000 1.431 402 I CB -0.963 36.921 38.000 -0.193 0.000 1.087 402 I HN 0.293 nan 8.210 nan 0.000 0.424 403 K N 1.231 121.524 120.400 -0.179 0.000 2.097 403 K HA -0.154 4.166 4.320 0.000 0.000 0.206 403 K C 2.118 178.632 176.600 -0.142 0.000 1.049 403 K CA 1.614 57.822 56.287 -0.132 0.000 0.933 403 K CB -0.289 32.161 32.500 -0.083 0.000 0.717 403 K HN 0.329 nan 8.250 nan 0.000 0.442 404 G N 1.239 109.945 108.800 -0.156 0.000 2.422 404 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 404 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 404 G C 1.259 176.047 174.900 -0.187 0.000 1.146 404 G CA 0.680 45.699 45.100 -0.135 0.000 0.769 404 G HN 0.297 nan 8.290 nan 0.000 0.547 405 K N 0.033 120.219 120.400 -0.357 0.000 2.148 405 K HA 0.037 4.357 4.320 0.000 0.000 0.204 405 K C 2.529 178.874 176.600 -0.425 0.000 1.050 405 K CA 0.791 56.759 56.287 -0.531 0.000 0.942 405 K CB -0.141 31.666 32.500 -1.154 0.000 0.724 405 K HN 0.243 nan 8.250 nan 0.000 0.446 406 V N 2.008 121.725 119.914 -0.328 0.000 2.307 406 V HA -0.207 3.913 4.120 0.000 0.000 0.245 406 V C 2.261 178.400 176.094 0.075 0.000 1.045 406 V CA 1.442 63.734 62.300 -0.014 0.000 1.024 406 V CB -0.426 31.405 31.823 0.013 0.000 0.651 406 V HN 0.252 nan 8.190 nan 0.000 0.449 407 L N 0.205 121.438 121.223 0.017 0.000 2.079 407 L HA -0.226 4.114 4.340 0.000 0.000 0.210 407 L C 2.506 179.417 176.870 0.069 0.000 1.081 407 L CA 2.045 56.916 54.840 0.052 0.000 0.752 407 L CB -0.663 41.408 42.059 0.021 0.000 0.896 407 L HN 0.485 nan 8.230 nan 0.000 0.433 408 D N 0.548 120.973 120.400 0.042 0.000 2.097 408 D HA -0.207 4.433 4.640 0.000 0.000 0.197 408 D C 2.219 178.600 176.300 0.135 0.000 0.984 408 D CA 1.196 55.233 54.000 0.062 0.000 0.826 408 D CB 0.181 40.996 40.800 0.024 0.000 0.973 408 D HN 0.368 nan 8.370 nan 0.000 0.460 409 I N 0.237 120.935 120.570 0.214 0.000 2.546 409 I HA -0.209 3.961 4.170 0.000 0.000 0.255 409 I C 2.243 178.612 176.117 0.419 0.000 1.163 409 I CA 0.441 61.946 61.300 0.341 0.000 1.457 409 I CB 0.047 38.314 38.000 0.445 0.000 1.092 409 I HN 0.128 nan 8.210 nan 0.000 0.434 410 C N 0.746 120.244 119.300 0.329 0.000 2.435 410 C HA -0.015 4.445 4.460 0.000 0.000 0.279 410 C C 2.999 178.119 174.990 0.216 0.000 1.321 410 C CA 0.956 60.154 59.018 0.301 0.000 1.752 410 C CB -1.123 26.749 27.740 0.219 0.000 1.959 410 C HN 0.659 nan 8.230 nan 0.000 0.500 411 A N 0.112 123.023 122.820 0.152 0.000 2.014 411 A HA -0.111 4.210 4.320 0.000 0.000 0.218 411 A C 2.145 179.759 177.584 0.049 0.000 1.163 411 A CA 1.100 53.188 52.037 0.085 0.000 0.652 411 A CB -0.378 18.656 19.000 0.057 0.000 0.808 411 A HN 0.666 nan 8.150 nan 0.000 0.449 412 R N -2.357 118.181 120.500 0.062 0.000 2.240 412 R HA 0.070 4.410 4.340 0.000 0.000 0.203 412 R C -0.533 175.552 176.300 -0.357 0.000 1.011 412 R CA 0.560 56.582 56.100 -0.129 0.000 1.007 412 R CB 0.057 30.275 30.300 -0.137 0.000 0.911 412 R HN 0.572 nan 8.270 nan 0.000 0.468 413 Y N 1.041 121.414 120.300 0.121 0.000 2.562 413 Y HA 0.285 4.835 4.550 -0.000 0.000 0.363 413 Y C -2.217 173.729 175.900 0.077 0.000 0.991 413 Y CA -3.130 55.053 58.100 0.138 0.000 1.121 413 Y CB 0.686 39.330 38.460 0.306 0.000 1.159 413 Y HN -0.068 nan 8.280 nan 0.000 0.651 414 P HA 0.000 nan 4.420 nan 0.000 0.269 414 P C 0.812 178.073 177.300 -0.064 0.000 1.209 414 P CA 0.235 63.349 63.100 0.022 0.000 0.776 414 P CB 2.370 34.074 31.700 0.006 0.000 0.876 415 V N 1.670 121.471 119.914 -0.188 0.000 2.379 415 V HA -0.058 4.062 4.120 0.000 0.000 0.243 415 V C 0.447 176.181 176.094 -0.601 0.000 1.035 415 V CA 1.591 63.584 62.300 -0.512 0.000 1.035 415 V CB -0.984 30.343 31.823 -0.826 0.000 0.673 415 V HN 0.464 nan 8.190 nan 0.000 0.457 416 Y N -1.095 119.125 120.300 -0.133 0.000 2.425 416 Y HA 0.778 5.328 4.550 0.000 0.000 0.344 416 Y C 0.064 175.936 175.900 -0.047 0.000 0.969 416 Y CA -0.264 57.789 58.100 -0.078 0.000 1.052 416 Y CB 1.766 40.181 38.460 -0.075 0.000 1.215 416 Y HN 0.122 nan 8.280 nan 0.000 0.451 417 A N 0.000 122.894 122.820 0.123 0.000 2.254 417 A HA 0.000 4.320 4.320 0.000 0.000 0.244 417 A CA 0.000 52.079 52.037 0.070 0.000 0.836 417 A CB 0.000 19.020 19.000 0.033 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486