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 1atr_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGPAVGIDL GTTYSCVGVF QHGKVEIIAN DQGNRTTPSY VAFTDTERLI DATA SEQUENCE GDAAKNQVAM NPTNTVFDAK RLIGRRFDDA VVQSDMKHWP FMVVNDAGRP DATA SEQUENCE KVQVEYKGET KSFYPEEVSS MVLTKMKEIA EAYLGKTVTN AVVTVPAYFN DATA SEQUENCE DSQRQATKDA GTIAGLNVLR IINEPTAAAI AYGLDKKVGA ERNVLIFDLG DATA SEQUENCE GGVFDVSILT IEDGIFEVKS TAGDTHLGGE DFDNRMVNHF IAEFKRKHKK DATA SEQUENCE DISENKRAVR RLRTACERAK RTLSSSTQAS IEIDSLYEGI DFYTSITRAR DATA SEQUENCE FEELNADLFR GTLDPVEKAL RDAKLDKSQI HDIVLVGGST RIPKIQKLLQ DATA SEQUENCE DFFNGKELNK SINPDEAVAY GAAVQAAILS GDK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 K N 0.206 120.604 120.400 -0.004 0.000 2.557 3 K HA 0.467 4.786 4.320 -0.001 0.000 0.246 3 K C 0.340 176.937 176.600 -0.005 0.000 1.206 3 K CA 0.671 56.954 56.287 -0.006 0.000 0.820 3 K CB -0.240 32.254 32.500 -0.010 0.000 1.588 3 K HN 0.742 nan 8.250 nan 0.000 0.409 4 G N 4.525 113.321 108.800 -0.006 0.000 2.186 4 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.229 4 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.229 4 G C -2.443 172.457 174.900 -0.000 0.000 0.553 4 G CA -0.275 44.823 45.100 -0.003 0.000 1.032 4 G HN 0.194 nan 8.290 nan 0.000 0.354 5 P HA 0.383 nan 4.420 nan 0.000 0.266 5 P C 0.440 177.746 177.300 0.010 0.000 1.195 5 P CA 0.594 63.699 63.100 0.007 0.000 0.768 5 P CB 0.727 32.432 31.700 0.009 0.000 0.838 6 A N 2.809 125.635 122.820 0.010 0.000 2.354 6 A HA 0.517 4.837 4.320 -0.001 0.000 0.269 6 A C 0.178 177.765 177.584 0.006 0.000 1.109 6 A CA -0.276 51.762 52.037 0.003 0.000 0.800 6 A CB 0.053 19.049 19.000 -0.006 0.000 1.045 6 A HN 0.455 nan 8.150 nan 0.000 0.489 7 V N -0.314 119.599 119.914 -0.001 0.000 3.019 7 V HA 0.960 5.079 4.120 -0.001 0.000 0.317 7 V C 0.309 176.395 176.094 -0.014 0.000 1.094 7 V CA -0.249 62.048 62.300 -0.005 0.000 1.000 7 V CB 1.568 33.388 31.823 -0.004 0.000 1.060 7 V HN 1.307 nan 8.190 nan 0.000 0.443 8 G N 1.724 110.511 108.800 -0.021 0.000 2.417 8 G HA2 0.732 4.692 3.960 -0.001 0.000 0.320 8 G HA3 0.732 4.692 3.960 -0.001 0.000 0.320 8 G C -1.030 173.857 174.900 -0.022 0.000 1.204 8 G CA -0.694 44.392 45.100 -0.024 0.000 0.923 8 G HN 0.801 nan 8.290 nan 0.000 0.466 9 I N 1.642 122.201 120.570 -0.020 0.000 2.466 9 I HA 0.235 4.404 4.170 -0.001 0.000 0.289 9 I C -1.233 174.875 176.117 -0.016 0.000 1.026 9 I CA -0.871 60.420 61.300 -0.014 0.000 1.078 9 I CB 2.538 40.532 38.000 -0.010 0.000 1.249 9 I HN 0.366 nan 8.210 nan 0.000 0.429 10 D N 7.316 127.712 120.400 -0.007 0.000 2.428 10 D HA 0.210 4.849 4.640 -0.001 0.000 0.221 10 D C -0.654 175.649 176.300 0.006 0.000 1.123 10 D CA -0.154 53.842 54.000 -0.007 0.000 0.869 10 D CB 1.041 41.845 40.800 0.006 0.000 1.032 10 D HN 0.435 nan 8.370 nan 0.000 0.506 11 L N 4.629 125.849 121.223 -0.006 0.000 2.375 11 L HA 0.445 4.784 4.340 -0.001 0.000 0.276 11 L C 0.685 177.565 176.870 0.017 0.000 1.162 11 L CA -0.493 54.353 54.840 0.010 0.000 0.991 11 L CB -0.031 42.032 42.059 0.008 0.000 1.315 11 L HN 0.456 nan 8.230 nan 0.000 0.431 12 G N 1.355 110.182 108.800 0.045 0.000 2.537 12 G HA2 0.183 4.142 3.960 -0.001 0.000 0.273 12 G HA3 0.183 4.142 3.960 -0.001 0.000 0.273 12 G C 0.804 175.755 174.900 0.084 0.000 1.189 12 G CA -0.253 44.887 45.100 0.066 0.000 0.881 12 G HN 0.553 nan 8.290 nan 0.000 0.535 13 T N -0.128 114.486 114.554 0.100 0.000 2.746 13 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 13 T C 2.487 177.267 174.700 0.135 0.000 1.039 13 T CA 2.299 64.476 62.100 0.128 0.000 1.142 13 T CB -0.191 68.761 68.868 0.140 0.000 0.866 13 T HN 0.744 nan 8.240 nan 0.000 0.444 14 T N -2.581 112.051 114.554 0.130 0.000 2.964 14 T HA 0.304 4.654 4.350 -0.001 0.000 0.250 14 T C -0.045 174.549 174.700 -0.176 0.000 0.982 14 T CA -0.368 61.764 62.100 0.054 0.000 0.959 14 T CB 0.157 69.083 68.868 0.097 0.000 1.141 14 T HN 0.285 nan 8.240 nan 0.000 0.494 15 Y N 0.749 121.098 120.300 0.083 0.000 2.534 15 Y HA 0.704 5.254 4.550 -0.001 0.000 0.345 15 Y C -0.282 175.640 175.900 0.036 0.000 1.031 15 Y CA -1.021 57.109 58.100 0.050 0.000 1.022 15 Y CB 2.635 41.112 38.460 0.027 0.000 1.292 15 Y HN 0.011 nan 8.280 nan 0.000 0.459 16 S N 0.829 116.638 115.700 0.183 0.000 2.600 16 S HA 0.742 5.211 4.470 -0.001 0.000 0.300 16 S C -1.475 173.175 174.600 0.084 0.000 1.087 16 S CA -0.663 57.598 58.200 0.100 0.000 0.965 16 S CB 2.021 65.255 63.200 0.057 0.000 1.089 16 S HN 0.736 nan 8.310 nan 0.000 0.496 17 C N 1.856 121.184 119.300 0.046 0.000 2.880 17 C HA 0.846 5.306 4.460 -0.001 0.000 0.320 17 C C -1.063 173.928 174.990 0.002 0.000 1.176 17 C CA -0.284 58.748 59.018 0.023 0.000 1.390 17 C CB 0.788 28.540 27.740 0.021 0.000 1.846 17 C HN 0.746 nan 8.230 nan 0.000 0.478 18 V N 4.866 124.770 119.914 -0.016 0.000 2.638 18 V HA 0.976 5.096 4.120 -0.001 0.000 0.306 18 V C 0.007 176.064 176.094 -0.062 0.000 1.052 18 V CA 0.829 63.111 62.300 -0.030 0.000 0.885 18 V CB 1.728 33.538 31.823 -0.022 0.000 0.999 18 V HN 1.365 nan 8.190 nan 0.000 0.424 19 G N 4.408 113.166 108.800 -0.069 0.000 2.660 19 G HA2 0.723 4.682 3.960 -0.001 0.000 0.294 19 G HA3 0.723 4.682 3.960 -0.001 0.000 0.294 19 G C -1.403 173.443 174.900 -0.092 0.000 1.369 19 G CA -0.299 44.733 45.100 -0.113 0.000 0.912 19 G HN 1.295 nan 8.290 nan 0.000 0.479 20 V N -1.040 118.809 119.914 -0.109 0.000 2.823 20 V HA 0.755 4.875 4.120 -0.001 0.000 0.312 20 V C -0.989 175.078 176.094 -0.045 0.000 1.072 20 V CA -1.210 61.063 62.300 -0.044 0.000 0.937 20 V CB 1.825 33.639 31.823 -0.015 0.000 1.013 20 V HN 0.702 nan 8.190 nan 0.000 0.430 21 F N 2.454 122.329 119.950 -0.125 0.000 2.415 21 F HA 0.742 5.269 4.527 -0.001 0.000 0.348 21 F C -0.051 175.692 175.800 -0.096 0.000 1.119 21 F CA 0.139 58.065 58.000 -0.124 0.000 1.069 21 F CB 1.313 40.252 39.000 -0.102 0.000 1.124 21 F HN 0.745 nan 8.300 nan 0.000 0.472 22 Q N 4.665 124.156 119.800 -0.515 0.000 2.313 22 Q HA 0.245 4.584 4.340 -0.001 0.000 0.255 22 Q C -1.078 174.676 176.000 -0.409 0.000 0.944 22 Q CA -0.672 54.909 55.803 -0.369 0.000 0.881 22 Q CB 0.893 29.486 28.738 -0.243 0.000 1.375 22 Q HN 0.903 nan 8.270 nan 0.000 0.422 23 H N 2.391 121.313 119.070 -0.246 0.000 2.819 23 H HA -0.241 4.315 4.556 -0.000 0.000 0.323 23 H C 0.940 176.092 175.328 -0.293 0.000 1.243 23 H CA 0.796 56.734 56.048 -0.183 0.000 1.163 23 H CB -1.029 28.661 29.762 -0.120 0.000 1.493 23 H HN 1.133 nan 8.280 nan 0.000 0.434 24 G N 0.076 108.682 108.800 -0.323 0.000 2.322 24 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.264 24 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.264 24 G C 0.348 174.919 174.900 -0.548 0.000 0.992 24 G CA 1.184 46.120 45.100 -0.275 0.000 0.624 24 G HN 0.740 nan 8.290 nan 0.000 0.543 25 K N -0.192 119.810 120.400 -0.663 0.000 2.267 25 K HA 0.786 5.106 4.320 -0.001 0.000 0.246 25 K C -0.679 175.575 176.600 -0.576 0.000 0.954 25 K CA -1.089 54.930 56.287 -0.447 0.000 0.824 25 K CB 3.050 35.431 32.500 -0.197 0.000 1.167 25 K HN 0.079 nan 8.250 nan 0.000 0.431 26 V N 1.376 121.042 119.914 -0.413 0.000 2.481 26 V HA 0.236 4.356 4.120 -0.001 0.000 0.286 26 V C -0.331 175.541 176.094 -0.371 0.000 1.042 26 V CA -0.492 61.533 62.300 -0.459 0.000 0.928 26 V CB 1.131 32.406 31.823 -0.914 0.000 0.986 26 V HN 0.904 nan 8.190 nan 0.000 0.462 27 E N 4.116 124.138 120.200 -0.296 0.000 2.191 27 E HA 0.427 4.776 4.350 -0.001 0.000 0.263 27 E C -1.269 175.172 176.600 -0.265 0.000 0.881 27 E CA -0.734 55.513 56.400 -0.255 0.000 0.757 27 E CB 1.297 30.848 29.700 -0.249 0.000 1.147 27 E HN 0.481 nan 8.360 nan 0.000 0.414 28 I N 6.040 126.482 120.570 -0.214 0.000 2.337 28 I HA 0.202 4.372 4.170 -0.001 0.000 0.291 28 I C 0.304 176.290 176.117 -0.219 0.000 1.046 28 I CA -0.386 60.813 61.300 -0.169 0.000 1.324 28 I CB 0.484 38.433 38.000 -0.084 0.000 1.409 28 I HN 0.589 nan 8.210 nan 0.000 0.494 29 I N 5.739 126.168 120.570 -0.236 0.000 2.452 29 I HA 0.231 4.400 4.170 -0.001 0.000 0.287 29 I C 0.894 176.926 176.117 -0.141 0.000 1.079 29 I CA -0.150 60.985 61.300 -0.276 0.000 1.387 29 I CB 0.768 38.626 38.000 -0.237 0.000 1.404 29 I HN 0.614 nan 8.210 nan 0.000 0.522 30 A N 5.809 128.555 122.820 -0.122 0.000 2.316 30 A HA 0.425 4.745 4.320 -0.001 0.000 0.284 30 A C 0.105 177.679 177.584 -0.017 0.000 1.115 30 A CA -0.686 51.319 52.037 -0.052 0.000 0.812 30 A CB 0.365 19.341 19.000 -0.039 0.000 1.064 30 A HN 0.841 nan 8.150 nan 0.000 0.489 31 N N 0.370 119.067 118.700 -0.004 0.000 2.366 31 N HA 0.125 4.865 4.740 -0.001 0.000 0.277 31 N C 0.064 175.582 175.510 0.014 0.000 1.275 31 N CA 0.215 53.270 53.050 0.009 0.000 0.964 31 N CB -0.102 38.390 38.487 0.008 0.000 1.167 31 N HN 0.590 nan 8.380 nan 0.000 0.568 32 D N -1.380 119.028 120.400 0.014 0.000 2.221 32 D HA -0.203 4.437 4.640 -0.001 0.000 0.204 32 D C 1.047 177.352 176.300 0.009 0.000 0.982 32 D CA 1.351 55.359 54.000 0.013 0.000 0.857 32 D CB -0.241 40.564 40.800 0.009 0.000 0.934 32 D HN 0.576 nan 8.370 nan 0.000 0.475 33 Q N -0.375 119.429 119.800 0.006 0.000 2.403 33 Q HA 0.158 4.497 4.340 -0.001 0.000 0.203 33 Q C 1.171 177.172 176.000 0.002 0.000 0.932 33 Q CA 0.573 56.377 55.803 0.003 0.000 0.945 33 Q CB 0.766 29.505 28.738 0.000 0.000 1.045 33 Q HN 0.508 nan 8.270 nan 0.000 0.511 34 G N 1.831 110.633 108.800 0.003 0.000 2.141 34 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.242 34 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.242 34 G C -0.150 174.746 174.900 -0.007 0.000 0.982 34 G CA -0.182 44.918 45.100 -0.000 0.000 0.662 34 G HN 0.231 nan 8.290 nan 0.000 0.527 35 N N -0.301 118.397 118.700 -0.004 0.000 2.473 35 N HA 0.470 5.210 4.740 -0.001 0.000 0.291 35 N C 1.179 176.681 175.510 -0.012 0.000 1.083 35 N CA -0.537 52.509 53.050 -0.008 0.000 0.951 35 N CB 1.048 39.540 38.487 0.008 0.000 1.164 35 N HN 0.260 nan 8.380 nan 0.000 0.480 36 R N -0.475 120.010 120.500 -0.025 0.000 2.299 36 R HA 0.045 4.385 4.340 -0.001 0.000 0.197 36 R C 0.214 176.504 176.300 -0.018 0.000 0.971 36 R CA 0.534 56.614 56.100 -0.032 0.000 1.030 36 R CB 0.112 30.387 30.300 -0.041 0.000 0.932 36 R HN 0.667 nan 8.270 nan 0.000 0.477 37 T N -2.453 112.101 114.554 0.001 0.000 2.933 37 T HA 0.378 4.727 4.350 -0.001 0.000 0.305 37 T C -0.338 174.444 174.700 0.136 0.000 1.092 37 T CA -0.886 61.245 62.100 0.053 0.000 1.008 37 T CB 2.342 71.214 68.868 0.006 0.000 1.102 37 T HN -0.001 nan 8.240 nan 0.000 0.469 38 T N 0.359 115.014 114.554 0.168 0.000 2.863 38 T HA 0.695 5.045 4.350 -0.001 0.000 0.285 38 T C -3.083 171.691 174.700 0.123 0.000 1.009 38 T CA -2.348 59.835 62.100 0.140 0.000 0.989 38 T CB 1.235 70.134 68.868 0.051 0.000 1.004 38 T HN 0.409 nan 8.240 nan 0.000 0.455 39 P HA 0.150 nan 4.420 nan 0.000 0.265 39 P C -0.138 177.124 177.300 -0.064 0.000 1.187 39 P CA -0.097 62.805 63.100 -0.329 0.000 0.766 39 P CB 0.341 31.773 31.700 -0.447 0.000 0.820 40 S N 1.844 117.553 115.700 0.015 0.000 3.697 40 S HA 0.213 4.682 4.470 -0.001 0.000 0.207 40 S C -0.562 174.145 174.600 0.177 0.000 1.459 40 S CA 0.084 58.334 58.200 0.082 0.000 1.122 40 S CB -1.162 62.073 63.200 0.058 0.000 1.311 40 S HN 0.294 nan 8.310 nan 0.000 0.487 41 Y N 0.217 120.450 120.300 -0.112 0.000 2.429 41 Y HA 0.584 5.134 4.550 -0.001 0.000 0.342 41 Y C -0.070 175.733 175.900 -0.161 0.000 1.004 41 Y CA -1.264 56.780 58.100 -0.092 0.000 1.075 41 Y CB 1.515 39.927 38.460 -0.081 0.000 1.214 41 Y HN -0.023 nan 8.280 nan 0.000 0.455 42 V N 2.752 122.585 119.914 -0.134 0.000 2.577 42 V HA 0.852 4.971 4.120 -0.001 0.000 0.303 42 V C -0.567 175.278 176.094 -0.415 0.000 1.042 42 V CA -0.984 61.113 62.300 -0.339 0.000 0.872 42 V CB 1.431 32.978 31.823 -0.459 0.000 0.998 42 V HN 0.860 nan 8.190 nan 0.000 0.423 43 A N 4.398 126.936 122.820 -0.471 0.000 2.355 43 A HA 0.976 5.296 4.320 -0.001 0.000 0.324 43 A C -1.338 175.896 177.584 -0.584 0.000 1.117 43 A CA -0.403 51.429 52.037 -0.341 0.000 0.785 43 A CB 1.135 20.078 19.000 -0.095 0.000 1.254 43 A HN 0.628 nan 8.150 nan 0.000 0.453 44 F N 0.985 120.919 119.950 -0.027 0.000 2.493 44 F HA 0.603 5.129 4.527 -0.002 0.000 0.329 44 F C 0.952 176.842 175.800 0.151 0.000 1.126 44 F CA -0.068 57.951 58.000 0.031 0.000 0.937 44 F CB 2.645 41.653 39.000 0.014 0.000 1.146 44 F HN 0.758 nan 8.300 nan 0.000 0.442 45 T N -2.477 112.307 114.554 0.383 0.000 2.718 45 T HA 0.338 4.688 4.350 -0.001 0.000 0.267 45 T C 0.514 175.356 174.700 0.237 0.000 0.957 45 T CA -0.650 61.605 62.100 0.257 0.000 1.025 45 T CB 1.364 70.325 68.868 0.155 0.000 1.355 45 T HN 0.324 nan 8.240 nan 0.000 0.572 46 D N 0.925 121.392 120.400 0.112 0.000 2.117 46 D HA -0.018 4.622 4.640 -0.001 0.000 0.198 46 D C 2.254 178.543 176.300 -0.019 0.000 0.982 46 D CA 2.197 56.210 54.000 0.022 0.000 0.828 46 D CB -0.496 40.313 40.800 0.015 0.000 0.967 46 D HN 0.813 nan 8.370 nan 0.000 0.464 47 T N -1.751 112.830 114.554 0.045 0.000 3.031 47 T HA 0.046 4.396 4.350 -0.001 0.000 0.254 47 T C 0.926 175.703 174.700 0.129 0.000 1.060 47 T CA 0.073 62.200 62.100 0.045 0.000 1.135 47 T CB 0.516 69.409 68.868 0.041 0.000 0.896 47 T HN 0.314 nan 8.240 nan 0.000 0.472 48 E N 0.300 120.634 120.200 0.224 0.000 2.460 48 E HA 0.467 4.816 4.350 -0.001 0.000 0.277 48 E C -1.412 175.358 176.600 0.283 0.000 1.010 48 E CA -1.249 55.318 56.400 0.278 0.000 0.838 48 E CB 1.692 31.464 29.700 0.119 0.000 1.448 48 E HN 0.063 nan 8.360 nan 0.000 0.462 49 R N 1.376 121.915 120.500 0.066 0.000 2.288 49 R HA 0.429 4.769 4.340 -0.001 0.000 0.326 49 R C -0.981 175.184 176.300 -0.224 0.000 0.959 49 R CA -0.472 55.480 56.100 -0.248 0.000 0.834 49 R CB 0.632 30.741 30.300 -0.318 0.000 1.157 49 R HN 0.471 nan 8.270 nan 0.000 0.470 50 L N 6.163 127.226 121.223 -0.266 0.000 2.309 50 L HA 0.559 4.898 4.340 -0.001 0.000 0.282 50 L C -0.235 176.498 176.870 -0.228 0.000 1.036 50 L CA -0.741 53.993 54.840 -0.178 0.000 0.806 50 L CB 1.661 43.657 42.059 -0.105 0.000 1.220 50 L HN 0.534 nan 8.230 nan 0.000 0.429 51 I N 1.411 121.888 120.570 -0.154 0.000 2.647 51 I HA 0.653 4.823 4.170 -0.001 0.000 0.295 51 I C 0.721 176.793 176.117 -0.075 0.000 1.078 51 I CA -0.366 60.852 61.300 -0.137 0.000 1.048 51 I CB 1.924 39.839 38.000 -0.141 0.000 1.239 51 I HN 0.812 nan 8.210 nan 0.000 0.421 52 G N 4.361 113.132 108.800 -0.048 0.000 2.523 52 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.271 52 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.271 52 G C 0.492 175.356 174.900 -0.060 0.000 1.146 52 G CA 0.440 45.518 45.100 -0.037 0.000 0.961 52 G HN 0.588 nan 8.290 nan 0.000 0.549 53 D N 0.959 121.329 120.400 -0.051 0.000 2.117 53 D HA 0.033 4.673 4.640 -0.001 0.000 0.197 53 D C 2.858 179.123 176.300 -0.058 0.000 0.987 53 D CA 2.140 56.105 54.000 -0.059 0.000 0.829 53 D CB -0.676 40.108 40.800 -0.028 0.000 0.961 53 D HN 0.768 nan 8.370 nan 0.000 0.460 54 A N 1.154 123.949 122.820 -0.042 0.000 1.940 54 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 54 A C 2.308 179.871 177.584 -0.034 0.000 1.176 54 A CA 2.188 54.204 52.037 -0.034 0.000 0.631 54 A CB -0.511 18.470 19.000 -0.032 0.000 0.814 54 A HN 0.255 nan 8.150 nan 0.000 0.446 55 A N -0.489 122.307 122.820 -0.041 0.000 1.872 55 A HA -0.098 4.221 4.320 -0.001 0.000 0.214 55 A C 2.151 179.749 177.584 0.023 0.000 1.187 55 A CA 1.757 53.787 52.037 -0.012 0.000 0.614 55 A CB -0.424 18.572 19.000 -0.008 0.000 0.826 55 A HN 0.480 nan 8.150 nan 0.000 0.442 56 K N -0.266 120.085 120.400 -0.082 0.000 2.097 56 K HA -0.128 4.192 4.320 -0.001 0.000 0.205 56 K C 0.873 177.399 176.600 -0.124 0.000 1.050 56 K CA 1.271 57.409 56.287 -0.249 0.000 0.938 56 K CB -0.174 31.961 32.500 -0.609 0.000 0.718 56 K HN 0.362 nan 8.250 nan 0.000 0.442 57 N N 1.456 120.108 118.700 -0.080 0.000 2.609 57 N HA -0.128 4.612 4.740 -0.001 0.000 0.190 57 N C 0.640 176.147 175.510 -0.004 0.000 1.157 57 N CA 0.800 53.826 53.050 -0.040 0.000 0.918 57 N CB 0.321 38.789 38.487 -0.031 0.000 0.978 57 N HN 0.462 nan 8.380 nan 0.000 0.448 58 Q N -2.076 117.734 119.800 0.017 0.000 2.103 58 Q HA 0.232 4.572 4.340 -0.001 0.000 0.219 58 Q C 1.090 177.135 176.000 0.076 0.000 0.784 58 Q CA -0.133 55.696 55.803 0.042 0.000 1.014 58 Q CB -0.350 28.412 28.738 0.040 0.000 1.183 58 Q HN -0.061 nan 8.270 nan 0.000 0.469 59 V N 0.649 120.620 119.914 0.096 0.000 2.469 59 V HA -0.201 3.919 4.120 -0.001 0.000 0.251 59 V C 2.038 178.214 176.094 0.137 0.000 1.064 59 V CA 2.244 64.638 62.300 0.158 0.000 1.066 59 V CB -0.493 31.459 31.823 0.215 0.000 0.667 59 V HN 0.583 nan 8.190 nan 0.000 0.461 60 A N -1.135 121.742 122.820 0.095 0.000 2.067 60 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 60 A C 2.156 179.790 177.584 0.083 0.000 1.158 60 A CA 2.028 54.116 52.037 0.085 0.000 0.661 60 A CB -0.343 18.693 19.000 0.061 0.000 0.801 60 A HN 0.586 nan 8.150 nan 0.000 0.452 61 M N -1.803 117.846 119.600 0.082 0.000 2.447 61 M HA 0.088 4.568 4.480 -0.001 0.000 0.266 61 M C 0.581 176.936 176.300 0.092 0.000 1.120 61 M CA 0.559 55.905 55.300 0.076 0.000 1.166 61 M CB 0.291 32.930 32.600 0.064 0.000 1.349 61 M HN 0.269 nan 8.290 nan 0.000 0.463 62 N N 0.243 119.009 118.700 0.110 0.000 2.806 62 N HA 0.205 4.944 4.740 -0.001 0.000 0.315 62 N C -2.232 173.377 175.510 0.165 0.000 1.738 62 N CA -1.904 51.223 53.050 0.129 0.000 0.993 62 N CB 0.417 38.978 38.487 0.124 0.000 1.324 62 N HN -0.082 nan 8.380 nan 0.000 0.493 63 P HA -0.128 nan 4.420 nan 0.000 0.216 63 P C 1.135 178.576 177.300 0.235 0.000 1.153 63 P CA 1.703 64.931 63.100 0.213 0.000 0.858 63 P CB 0.110 31.913 31.700 0.172 0.000 0.789 64 T N -4.617 110.049 114.554 0.187 0.000 3.023 64 T HA 0.030 4.380 4.350 -0.001 0.000 0.266 64 T C 1.291 176.112 174.700 0.201 0.000 1.093 64 T CA 0.826 63.039 62.100 0.188 0.000 1.129 64 T CB -0.593 68.358 68.868 0.137 0.000 0.899 64 T HN 0.037 nan 8.240 nan 0.000 0.491 65 N N 0.907 119.722 118.700 0.192 0.000 2.187 65 N HA 0.110 4.849 4.740 -0.001 0.000 0.212 65 N C -0.520 175.110 175.510 0.200 0.000 1.152 65 N CA 0.091 53.266 53.050 0.208 0.000 0.872 65 N CB 0.986 39.608 38.487 0.225 0.000 1.025 65 N HN 0.333 nan 8.380 nan 0.000 0.514 66 T N 1.493 116.146 114.554 0.166 0.000 2.753 66 T HA 0.356 4.705 4.350 -0.001 0.000 0.297 66 T C 0.332 175.004 174.700 -0.046 0.000 0.981 66 T CA -0.327 61.840 62.100 0.112 0.000 0.956 66 T CB 1.873 70.882 68.868 0.234 0.000 0.936 66 T HN -0.256 nan 8.240 nan 0.000 0.463 67 V N 5.806 125.533 119.914 -0.312 0.000 2.539 67 V HA 0.771 4.891 4.120 -0.001 0.000 0.292 67 V C -0.239 175.436 176.094 -0.699 0.000 1.045 67 V CA -0.621 61.166 62.300 -0.855 0.000 0.945 67 V CB 0.394 31.767 31.823 -0.750 0.000 0.993 67 V HN 0.866 nan 8.190 nan 0.000 0.464 68 F N 0.183 119.643 119.950 -0.817 0.000 2.789 68 F HA 0.688 5.214 4.527 -0.001 0.000 0.319 68 F C -0.009 175.558 175.800 -0.389 0.000 1.168 68 F CA -1.434 56.158 58.000 -0.681 0.000 0.934 68 F CB 0.758 39.086 39.000 -1.120 0.000 1.375 68 F HN 0.394 nan 8.300 nan 0.000 0.480 69 D N -0.277 120.213 120.400 0.151 0.000 2.983 69 D HA -0.197 4.443 4.640 -0.001 0.000 0.225 69 D C 1.343 177.645 176.300 0.003 0.000 1.174 69 D CA 1.104 55.230 54.000 0.209 0.000 0.831 69 D CB -1.146 39.977 40.800 0.538 0.000 1.104 69 D HN 0.954 nan 8.370 nan 0.000 0.421 70 A N 0.065 122.817 122.820 -0.113 0.000 2.024 70 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 70 A C 2.047 179.649 177.584 0.030 0.000 1.164 70 A CA 2.010 53.979 52.037 -0.114 0.000 0.643 70 A CB -0.263 18.657 19.000 -0.134 0.000 0.806 70 A HN 0.335 nan 8.150 nan 0.000 0.451 71 K N -0.333 120.128 120.400 0.101 0.000 2.280 71 K HA -0.094 4.225 4.320 -0.001 0.000 0.202 71 K C 2.006 178.755 176.600 0.249 0.000 1.047 71 K CA 1.032 57.436 56.287 0.194 0.000 0.942 71 K CB -0.103 32.519 32.500 0.203 0.000 0.739 71 K HN 0.481 nan 8.250 nan 0.000 0.457 72 R N -0.343 120.309 120.500 0.252 0.000 2.193 72 R HA -0.017 4.322 4.340 -0.001 0.000 0.213 72 R C 1.592 178.048 176.300 0.259 0.000 1.055 72 R CA 0.377 56.664 56.100 0.311 0.000 0.995 72 R CB 0.100 30.691 30.300 0.485 0.000 0.893 72 R HN 0.125 nan 8.270 nan 0.000 0.459 73 L N 0.697 122.031 121.223 0.184 0.000 2.221 73 L HA 0.174 4.514 4.340 -0.001 0.000 0.202 73 L C 1.169 178.075 176.870 0.060 0.000 1.074 73 L CA 0.295 55.214 54.840 0.132 0.000 0.795 73 L CB -0.458 41.642 42.059 0.069 0.000 0.960 73 L HN 0.079 nan 8.230 nan 0.000 0.458 74 I N 0.791 121.383 120.570 0.036 0.000 3.089 74 I HA -0.054 4.116 4.170 -0.001 0.000 0.321 74 I C 1.420 177.478 176.117 -0.098 0.000 1.222 74 I CA 1.383 62.679 61.300 -0.007 0.000 1.452 74 I CB 0.195 38.209 38.000 0.025 0.000 1.321 74 I HN 0.624 nan 8.210 nan 0.000 0.539 75 G N 5.460 114.211 108.800 -0.082 0.000 2.189 75 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.267 75 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.267 75 G C 0.477 175.324 174.900 -0.089 0.000 0.975 75 G CA 0.408 45.438 45.100 -0.117 0.000 0.644 75 G HN 0.654 nan 8.290 nan 0.000 0.537 76 R N -0.475 120.000 120.500 -0.042 0.000 2.700 76 R HA 0.763 5.103 4.340 -0.001 0.000 0.253 76 R C 0.750 177.071 176.300 0.034 0.000 1.091 76 R CA -0.831 55.264 56.100 -0.009 0.000 1.104 76 R CB 0.723 31.028 30.300 0.009 0.000 1.202 76 R HN 0.254 nan 8.270 nan 0.000 0.532 77 R N 0.259 120.786 120.500 0.045 0.000 2.674 77 R HA 0.190 4.530 4.340 -0.001 0.000 0.266 77 R C 0.604 176.976 176.300 0.120 0.000 1.016 77 R CA -0.508 55.646 56.100 0.089 0.000 1.062 77 R CB 0.627 30.971 30.300 0.073 0.000 1.142 77 R HN 0.516 nan 8.270 nan 0.000 0.517 78 F N 2.100 122.079 119.950 0.047 0.000 2.146 78 F HA -0.149 4.377 4.527 -0.001 0.000 0.298 78 F C 1.651 177.474 175.800 0.038 0.000 1.096 78 F CA 1.717 59.749 58.000 0.053 0.000 1.275 78 F CB 0.150 39.180 39.000 0.050 0.000 1.008 78 F HN 0.591 nan 8.300 nan 0.000 0.480 79 D N -0.634 119.877 120.400 0.185 0.000 2.338 79 D HA -0.123 4.517 4.640 -0.001 0.000 0.239 79 D C -0.134 176.168 176.300 0.004 0.000 1.095 79 D CA 0.176 54.233 54.000 0.094 0.000 0.888 79 D CB -0.936 39.940 40.800 0.126 0.000 0.899 79 D HN 0.314 nan 8.370 nan 0.000 0.525 80 D N 0.696 121.077 120.400 -0.032 0.000 2.317 80 D HA 0.200 4.840 4.640 -0.001 0.000 0.252 80 D C 1.181 177.440 176.300 -0.068 0.000 1.174 80 D CA -0.190 53.790 54.000 -0.033 0.000 0.866 80 D CB 1.750 42.540 40.800 -0.017 0.000 1.127 80 D HN 0.051 nan 8.370 nan 0.000 0.467 81 A N 3.865 126.656 122.820 -0.048 0.000 1.958 81 A HA -0.195 4.125 4.320 -0.001 0.000 0.221 81 A C 2.237 179.778 177.584 -0.071 0.000 1.178 81 A CA 1.454 53.456 52.037 -0.060 0.000 0.642 81 A CB -0.478 18.500 19.000 -0.037 0.000 0.816 81 A HN 0.561 nan 8.150 nan 0.000 0.453 82 V N -0.514 119.376 119.914 -0.041 0.000 2.255 82 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 82 V C 2.553 178.608 176.094 -0.065 0.000 1.051 82 V CA 2.075 64.363 62.300 -0.021 0.000 1.018 82 V CB -1.048 30.792 31.823 0.028 0.000 0.641 82 V HN 0.386 nan 8.190 nan 0.000 0.445 83 V N -0.331 119.544 119.914 -0.064 0.000 2.282 83 V HA -0.304 3.816 4.120 -0.001 0.000 0.249 83 V C 2.665 178.623 176.094 -0.226 0.000 1.057 83 V CA 1.991 64.238 62.300 -0.088 0.000 1.032 83 V CB -0.771 30.985 31.823 -0.112 0.000 0.645 83 V HN 0.537 nan 8.190 nan 0.000 0.447 84 Q N -0.144 119.505 119.800 -0.252 0.000 2.096 84 Q HA -0.167 4.173 4.340 -0.001 0.000 0.204 84 Q C 2.515 178.350 176.000 -0.275 0.000 0.982 84 Q CA 2.127 57.769 55.803 -0.268 0.000 0.850 84 Q CB -0.636 27.982 28.738 -0.200 0.000 0.901 84 Q HN 0.672 nan 8.270 nan 0.000 0.422 85 S N 1.310 116.856 115.700 -0.257 0.000 2.338 85 S HA -0.117 4.353 4.470 -0.001 0.000 0.218 85 S C 1.503 175.764 174.600 -0.565 0.000 1.032 85 S CA 1.238 59.257 58.200 -0.302 0.000 0.999 85 S CB -0.246 62.838 63.200 -0.194 0.000 0.905 85 S HN 0.350 nan 8.310 nan 0.000 0.439 86 D N 1.429 121.457 120.400 -0.619 0.000 2.104 86 D HA -0.137 4.503 4.640 -0.001 0.000 0.194 86 D C 1.839 177.151 176.300 -1.646 0.000 0.994 86 D CA 0.902 54.217 54.000 -1.141 0.000 0.830 86 D CB -0.469 39.751 40.800 -0.967 0.000 0.959 86 D HN 0.251 nan 8.370 nan 0.000 0.452 87 M N 0.582 119.573 119.600 -1.015 0.000 2.128 87 M HA -0.268 4.211 4.480 -0.001 0.000 0.253 87 M C 1.785 177.800 176.300 -0.475 0.000 1.079 87 M CA 1.646 56.655 55.300 -0.485 0.000 1.082 87 M CB 0.019 32.486 32.600 -0.221 0.000 1.335 87 M HN -0.093 nan 8.290 nan 0.000 0.401 88 K N -0.692 119.374 120.400 -0.557 0.000 2.286 88 K HA -0.194 4.125 4.320 -0.001 0.000 0.203 88 K C 1.204 177.616 176.600 -0.314 0.000 1.045 88 K CA 1.484 57.542 56.287 -0.382 0.000 0.935 88 K CB -0.480 31.824 32.500 -0.326 0.000 0.737 88 K HN 0.754 nan 8.250 nan 0.000 0.460 89 H N -2.889 116.003 119.070 -0.298 0.000 2.784 89 H HA 0.121 4.677 4.556 -0.001 0.000 0.273 89 H C -0.237 175.021 175.328 -0.118 0.000 1.112 89 H CA -0.684 55.242 56.048 -0.203 0.000 1.162 89 H CB 0.025 29.672 29.762 -0.192 0.000 1.586 89 H HN -0.009 nan 8.280 nan 0.000 0.548 90 W N 3.743 124.931 121.300 -0.187 0.000 2.365 90 W HA 0.244 4.904 4.660 -0.000 0.000 0.316 90 W C -1.659 174.563 176.519 -0.496 0.000 1.164 90 W CA -2.654 54.384 57.345 -0.513 0.000 1.204 90 W CB 1.216 29.961 29.460 -1.192 0.000 1.213 90 W HN 0.094 nan 8.180 nan 0.000 0.539 91 P HA -0.074 nan 4.420 nan 0.000 0.237 91 P C -0.103 177.210 177.300 0.023 0.000 1.178 91 P CA 0.719 63.838 63.100 0.032 0.000 0.766 91 P CB 0.023 31.846 31.700 0.204 0.000 0.876 92 F N -1.674 118.300 119.950 0.039 0.000 2.497 92 F HA 0.653 5.180 4.527 -0.000 0.000 0.331 92 F C 0.328 176.138 175.800 0.018 0.000 1.060 92 F CA -2.134 55.856 58.000 -0.017 0.000 0.989 92 F CB 0.368 39.286 39.000 -0.137 0.000 1.245 92 F HN -0.397 nan 8.300 nan 0.000 0.486 93 M N 2.060 121.806 119.600 0.243 0.000 2.277 93 M HA 0.550 5.030 4.480 -0.001 0.000 0.350 93 M C -1.236 175.198 176.300 0.223 0.000 1.180 93 M CA -0.839 54.564 55.300 0.172 0.000 1.103 93 M CB 1.889 34.557 32.600 0.113 0.000 1.577 93 M HN 0.491 nan 8.290 nan 0.000 0.459 94 V N 4.264 124.310 119.914 0.220 0.000 2.487 94 V HA 0.556 4.675 4.120 -0.001 0.000 0.298 94 V C -0.208 176.078 176.094 0.320 0.000 1.028 94 V CA -0.772 61.686 62.300 0.264 0.000 0.860 94 V CB 1.676 33.686 31.823 0.311 0.000 0.991 94 V HN 0.738 nan 8.190 nan 0.000 0.427 95 V N 1.529 121.576 119.914 0.222 0.000 3.166 95 V HA 0.726 4.846 4.120 -0.001 0.000 0.317 95 V C -0.365 175.657 176.094 -0.120 0.000 1.136 95 V CA -0.908 61.426 62.300 0.058 0.000 1.035 95 V CB 2.245 34.040 31.823 -0.045 0.000 1.110 95 V HN 0.718 nan 8.190 nan 0.000 0.450 96 N N 1.680 120.035 118.700 -0.575 0.000 2.501 96 N HA 0.275 5.015 4.740 -0.001 0.000 0.245 96 N C -1.463 173.879 175.510 -0.280 0.000 0.974 96 N CA -0.097 52.538 53.050 -0.693 0.000 0.941 96 N CB 1.116 38.815 38.487 -1.315 0.000 1.122 96 N HN 0.912 nan 8.380 nan 0.000 0.507 97 D N 3.260 123.600 120.400 -0.099 0.000 2.485 97 D HA 0.359 4.998 4.640 -0.001 0.000 0.229 97 D C -0.030 176.284 176.300 0.025 0.000 1.101 97 D CA -0.258 53.722 54.000 -0.033 0.000 0.906 97 D CB 0.112 40.913 40.800 0.002 0.000 1.019 97 D HN 0.654 nan 8.370 nan 0.000 0.516 98 A N 2.916 125.724 122.820 -0.019 0.000 2.791 98 A HA -0.001 4.319 4.320 -0.001 0.000 0.292 98 A C 1.558 179.156 177.584 0.022 0.000 1.487 98 A CA 1.602 53.640 52.037 0.001 0.000 0.760 98 A CB -1.908 17.104 19.000 0.019 0.000 1.031 98 A HN 1.521 nan 8.150 nan 0.000 0.503 99 G N -1.965 106.846 108.800 0.018 0.000 2.268 99 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.240 99 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.240 99 G C 0.262 175.244 174.900 0.137 0.000 1.010 99 G CA 0.570 45.714 45.100 0.073 0.000 0.618 99 G HN 1.211 nan 8.290 nan 0.000 0.516 100 R N 1.844 122.425 120.500 0.136 0.000 2.357 100 R HA 0.393 4.733 4.340 -0.001 0.000 0.296 100 R C -2.363 174.101 176.300 0.273 0.000 1.052 100 R CA -1.486 54.732 56.100 0.196 0.000 0.988 100 R CB 1.347 31.777 30.300 0.216 0.000 1.025 100 R HN 0.264 nan 8.270 nan 0.000 0.469 101 P HA 0.184 nan 4.420 nan 0.000 0.274 101 P C -0.949 176.513 177.300 0.270 0.000 1.231 101 P CA -0.242 63.088 63.100 0.383 0.000 0.790 101 P CB 1.108 32.983 31.700 0.292 0.000 0.951 102 K N 0.988 121.504 120.400 0.194 0.000 2.542 102 K HA 0.391 4.711 4.320 -0.001 0.000 0.259 102 K C -1.454 175.170 176.600 0.039 0.000 0.932 102 K CA -0.807 55.507 56.287 0.044 0.000 0.820 102 K CB 2.059 34.481 32.500 -0.131 0.000 1.345 102 K HN 0.106 nan 8.250 nan 0.000 0.432 103 V N 3.339 123.251 119.914 -0.003 0.000 2.465 103 V HA 0.277 4.396 4.120 -0.001 0.000 0.279 103 V C -0.218 175.866 176.094 -0.015 0.000 1.045 103 V CA -0.449 61.850 62.300 -0.001 0.000 0.938 103 V CB 1.317 33.066 31.823 -0.124 0.000 0.986 103 V HN 0.713 nan 8.190 nan 0.000 0.467 104 Q N 3.429 123.237 119.800 0.014 0.000 2.348 104 Q HA 0.682 5.021 4.340 -0.001 0.000 0.265 104 Q C -1.540 174.457 176.000 -0.005 0.000 0.998 104 Q CA -0.274 55.514 55.803 -0.025 0.000 0.831 104 Q CB 1.883 30.613 28.738 -0.014 0.000 1.251 104 Q HN 0.640 nan 8.270 nan 0.000 0.456 105 V N 2.749 122.626 119.914 -0.061 0.000 3.040 105 V HA 0.354 4.473 4.120 -0.001 0.000 0.312 105 V C -0.834 175.231 176.094 -0.049 0.000 1.115 105 V CA -0.887 61.384 62.300 -0.048 0.000 0.998 105 V CB 2.115 33.855 31.823 -0.139 0.000 1.042 105 V HN 0.765 nan 8.190 nan 0.000 0.433 106 E N 2.072 122.293 120.200 0.035 0.000 2.115 106 E HA 0.335 4.685 4.350 -0.001 0.000 0.282 106 E C -2.101 174.600 176.600 0.169 0.000 0.987 106 E CA -0.412 56.027 56.400 0.065 0.000 0.797 106 E CB 1.088 30.829 29.700 0.067 0.000 1.086 106 E HN 0.593 nan 8.360 nan 0.000 0.397 107 Y N 4.282 124.577 120.300 -0.008 0.000 2.338 107 Y HA 0.224 4.774 4.550 -0.001 0.000 0.333 107 Y C -0.477 175.454 175.900 0.052 0.000 0.968 107 Y CA -1.215 56.925 58.100 0.067 0.000 1.123 107 Y CB 0.903 39.404 38.460 0.067 0.000 1.165 107 Y HN 0.640 nan 8.280 nan 0.000 0.452 108 K N 4.984 125.200 120.400 -0.306 0.000 3.148 108 K HA -0.238 4.081 4.320 -0.001 0.000 0.267 108 K C 0.988 177.496 176.600 -0.154 0.000 0.996 108 K CA 0.921 57.002 56.287 -0.343 0.000 0.737 108 K CB -1.567 30.567 32.500 -0.610 0.000 1.308 108 K HN 1.353 nan 8.250 nan 0.000 0.470 109 G N -0.586 108.176 108.800 -0.064 0.000 2.412 109 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.252 109 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.252 109 G C 0.043 174.925 174.900 -0.030 0.000 1.038 109 G CA 0.788 45.867 45.100 -0.036 0.000 0.628 109 G HN 0.391 nan 8.290 nan 0.000 0.531 110 E N 1.238 121.412 120.200 -0.044 0.000 2.277 110 E HA 0.493 4.842 4.350 -0.001 0.000 0.274 110 E C -0.027 176.558 176.600 -0.024 0.000 1.022 110 E CA -0.112 56.266 56.400 -0.036 0.000 0.853 110 E CB 1.052 30.724 29.700 -0.047 0.000 1.086 110 E HN 0.166 nan 8.360 nan 0.000 0.397 111 T N 3.456 117.986 114.554 -0.042 0.000 2.737 111 T HA 0.279 4.628 4.350 -0.001 0.000 0.296 111 T C 0.090 174.723 174.700 -0.112 0.000 0.922 111 T CA -0.149 61.916 62.100 -0.058 0.000 1.079 111 T CB 0.328 69.163 68.868 -0.056 0.000 0.892 111 T HN 0.109 nan 8.240 nan 0.000 0.514 112 K N 1.865 122.171 120.400 -0.157 0.000 2.385 112 K HA 0.676 4.995 4.320 -0.001 0.000 0.248 112 K C -0.512 175.844 176.600 -0.407 0.000 0.955 112 K CA -0.785 55.310 56.287 -0.321 0.000 0.816 112 K CB 1.903 34.183 32.500 -0.366 0.000 1.250 112 K HN 0.630 nan 8.250 nan 0.000 0.434 113 S N 1.058 116.409 115.700 -0.582 0.000 2.548 113 S HA 0.768 5.237 4.470 -0.001 0.000 0.286 113 S C -1.118 173.044 174.600 -0.731 0.000 1.098 113 S CA -0.808 57.112 58.200 -0.468 0.000 0.930 113 S CB 0.651 63.658 63.200 -0.322 0.000 1.070 113 S HN 0.340 nan 8.310 nan 0.000 0.480 114 F N 0.437 120.210 119.950 -0.295 0.000 2.576 114 F HA 0.544 5.070 4.527 -0.002 0.000 0.313 114 F C -0.619 175.038 175.800 -0.238 0.000 1.078 114 F CA -1.056 56.792 58.000 -0.254 0.000 0.921 114 F CB 1.104 40.009 39.000 -0.159 0.000 1.232 114 F HN 0.563 nan 8.300 nan 0.000 0.459 115 Y N 2.165 122.545 120.300 0.133 0.000 2.326 115 Y HA 0.220 4.770 4.550 0.001 0.000 0.333 115 Y C -1.424 174.505 175.900 0.047 0.000 1.240 115 Y CA -1.677 56.461 58.100 0.065 0.000 1.365 115 Y CB 0.212 38.698 38.460 0.043 0.000 1.289 115 Y HN 0.356 nan 8.280 nan 0.000 0.548 116 P HA -0.196 nan 4.420 nan 0.000 0.216 116 P C 0.812 178.150 177.300 0.063 0.000 1.150 116 P CA 1.887 65.030 63.100 0.071 0.000 0.843 116 P CB 0.345 32.082 31.700 0.061 0.000 0.787 117 E N -0.194 120.064 120.200 0.096 0.000 2.118 117 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 117 E C 1.874 178.516 176.600 0.069 0.000 0.992 117 E CA 1.201 57.640 56.400 0.065 0.000 0.804 117 E CB -0.738 28.991 29.700 0.049 0.000 0.741 117 E HN 0.467 nan 8.360 nan 0.000 0.458 118 E N 0.155 120.428 120.200 0.122 0.000 2.152 118 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 118 E C 2.082 178.679 176.600 -0.005 0.000 0.983 118 E CA 1.076 57.541 56.400 0.109 0.000 0.818 118 E CB 0.050 29.901 29.700 0.251 0.000 0.758 118 E HN 0.110 nan 8.360 nan 0.000 0.467 119 V N 1.062 120.950 119.914 -0.043 0.000 2.307 119 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 119 V C 2.303 178.335 176.094 -0.103 0.000 1.045 119 V CA 1.802 64.019 62.300 -0.139 0.000 1.024 119 V CB -0.512 31.209 31.823 -0.171 0.000 0.651 119 V HN 0.173 nan 8.190 nan 0.000 0.449 120 S N 1.040 116.708 115.700 -0.052 0.000 2.383 120 S HA -0.201 4.268 4.470 -0.001 0.000 0.229 120 S C 2.234 176.819 174.600 -0.026 0.000 1.030 120 S CA 1.737 59.919 58.200 -0.029 0.000 1.002 120 S CB -0.419 62.784 63.200 0.005 0.000 0.829 120 S HN 0.836 nan 8.310 nan 0.000 0.467 121 S N 1.408 117.098 115.700 -0.017 0.000 2.419 121 S HA -0.041 4.428 4.470 -0.001 0.000 0.233 121 S C 1.791 176.371 174.600 -0.034 0.000 1.016 121 S CA 0.958 59.151 58.200 -0.012 0.000 0.974 121 S CB -0.481 62.723 63.200 0.007 0.000 0.786 121 S HN 0.394 nan 8.310 nan 0.000 0.492 122 M N 1.018 120.578 119.600 -0.067 0.000 2.099 122 M HA -0.045 4.435 4.480 -0.001 0.000 0.262 122 M C 2.264 178.515 176.300 -0.082 0.000 1.067 122 M CA 1.395 56.636 55.300 -0.098 0.000 1.124 122 M CB -0.591 31.904 32.600 -0.175 0.000 1.353 122 M HN 0.236 nan 8.290 nan 0.000 0.410 123 V N 0.733 120.602 119.914 -0.074 0.000 2.295 123 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 123 V C 2.257 178.334 176.094 -0.028 0.000 1.049 123 V CA 1.636 63.907 62.300 -0.049 0.000 1.024 123 V CB -0.759 31.043 31.823 -0.035 0.000 0.648 123 V HN 0.477 nan 8.190 nan 0.000 0.447 124 L N -0.227 120.983 121.223 -0.022 0.000 2.131 124 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 124 L C 2.573 179.436 176.870 -0.013 0.000 1.092 124 L CA 1.778 56.611 54.840 -0.011 0.000 0.759 124 L CB -1.006 41.050 42.059 -0.006 0.000 0.903 124 L HN 0.375 nan 8.230 nan 0.000 0.435 125 T N -0.901 113.641 114.554 -0.020 0.000 2.821 125 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 125 T C 1.937 176.627 174.700 -0.017 0.000 1.046 125 T CA 1.158 63.247 62.100 -0.017 0.000 1.139 125 T CB -0.039 68.815 68.868 -0.024 0.000 0.871 125 T HN 0.058 nan 8.240 nan 0.000 0.454 126 K N 1.048 121.434 120.400 -0.025 0.000 2.057 126 K HA 0.049 4.368 4.320 -0.001 0.000 0.206 126 K C 2.096 178.692 176.600 -0.008 0.000 1.050 126 K CA 1.187 57.462 56.287 -0.020 0.000 0.935 126 K CB -0.354 32.128 32.500 -0.029 0.000 0.715 126 K HN 0.137 nan 8.250 nan 0.000 0.439 127 M N 0.804 120.400 119.600 -0.006 0.000 2.099 127 M HA -0.091 4.389 4.480 -0.001 0.000 0.262 127 M C 2.094 178.396 176.300 0.003 0.000 1.067 127 M CA 1.648 56.948 55.300 -0.000 0.000 1.124 127 M CB -1.050 31.549 32.600 -0.000 0.000 1.353 127 M HN 0.176 nan 8.290 nan 0.000 0.410 128 K N 0.402 120.803 120.400 0.002 0.000 2.063 128 K HA -0.222 4.098 4.320 -0.001 0.000 0.208 128 K C 1.984 178.590 176.600 0.011 0.000 1.048 128 K CA 1.754 58.045 56.287 0.006 0.000 0.928 128 K CB -0.075 32.426 32.500 0.002 0.000 0.713 128 K HN 0.379 nan 8.250 nan 0.000 0.442 129 E N 0.550 120.754 120.200 0.007 0.000 2.031 129 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 129 E C 2.058 178.670 176.600 0.020 0.000 0.994 129 E CA 1.540 57.946 56.400 0.009 0.000 0.800 129 E CB -0.099 29.601 29.700 0.001 0.000 0.752 129 E HN 0.359 nan 8.360 nan 0.000 0.447 130 I N 0.911 121.493 120.570 0.020 0.000 2.208 130 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 130 I C 2.552 178.705 176.117 0.061 0.000 1.097 130 I CA 1.087 62.407 61.300 0.033 0.000 1.363 130 I CB -0.332 37.678 38.000 0.017 0.000 1.051 130 I HN 0.206 nan 8.210 nan 0.000 0.413 131 A N 0.474 123.322 122.820 0.048 0.000 1.858 131 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 131 A C 2.231 179.876 177.584 0.101 0.000 1.190 131 A CA 1.791 53.872 52.037 0.073 0.000 0.617 131 A CB -0.654 18.369 19.000 0.039 0.000 0.827 131 A HN 0.443 nan 8.150 nan 0.000 0.443 132 E N -0.301 119.932 120.200 0.055 0.000 2.085 132 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 132 E C 2.301 178.919 176.600 0.030 0.000 0.994 132 E CA 0.955 57.375 56.400 0.034 0.000 0.801 132 E CB -0.321 29.390 29.700 0.017 0.000 0.743 132 E HN 0.619 nan 8.360 nan 0.000 0.453 133 A N 0.731 123.577 122.820 0.043 0.000 1.940 133 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 133 A C 1.988 179.594 177.584 0.036 0.000 1.176 133 A CA 1.430 53.487 52.037 0.034 0.000 0.631 133 A CB -0.590 18.436 19.000 0.043 0.000 0.814 133 A HN 0.397 nan 8.150 nan 0.000 0.446 134 Y N 0.168 120.459 120.300 -0.016 0.000 2.153 134 Y HA 0.018 4.567 4.550 -0.001 0.000 0.289 134 Y C 1.936 177.823 175.900 -0.021 0.000 1.119 134 Y CA 1.580 59.668 58.100 -0.019 0.000 1.116 134 Y CB -0.345 38.101 38.460 -0.023 0.000 1.004 134 Y HN 0.154 nan 8.280 nan 0.000 0.501 135 L N -0.012 121.184 121.223 -0.045 0.000 2.191 135 L HA -0.075 4.265 4.340 -0.001 0.000 0.212 135 L C 1.863 178.649 176.870 -0.140 0.000 1.103 135 L CA 1.242 56.019 54.840 -0.105 0.000 0.769 135 L CB -1.149 40.929 42.059 0.032 0.000 0.908 135 L HN 0.641 nan 8.230 nan 0.000 0.438 136 G N 0.476 109.213 108.800 -0.105 0.000 2.179 136 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.257 136 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.257 136 G C 0.139 175.008 174.900 -0.051 0.000 1.010 136 G CA 0.485 45.536 45.100 -0.083 0.000 0.736 136 G HN 0.429 nan 8.290 nan 0.000 0.513 137 K N -0.681 119.698 120.400 -0.035 0.000 2.509 137 K HA 0.554 4.873 4.320 -0.001 0.000 0.266 137 K C -0.406 176.189 176.600 -0.008 0.000 0.987 137 K CA -0.811 55.463 56.287 -0.021 0.000 0.868 137 K CB 1.210 33.696 32.500 -0.022 0.000 1.421 137 K HN 0.047 nan 8.250 nan 0.000 0.444 138 T N 1.145 115.695 114.554 -0.006 0.000 2.884 138 T HA 0.217 4.566 4.350 -0.001 0.000 0.298 138 T C 0.002 174.703 174.700 0.002 0.000 0.998 138 T CA -0.478 61.622 62.100 -0.001 0.000 1.124 138 T CB 0.696 69.563 68.868 -0.002 0.000 0.931 138 T HN 0.197 nan 8.240 nan 0.000 0.531 139 V N 3.716 123.633 119.914 0.005 0.000 2.384 139 V HA 0.347 4.467 4.120 -0.001 0.000 0.287 139 V C 0.640 176.736 176.094 0.004 0.000 1.020 139 V CA -0.407 61.897 62.300 0.006 0.000 0.850 139 V CB 1.502 33.332 31.823 0.011 0.000 0.987 139 V HN 1.071 nan 8.190 nan 0.000 0.436 140 T N 2.749 117.304 114.554 0.002 0.000 3.238 140 T HA 0.132 4.481 4.350 -0.001 0.000 0.242 140 T C 0.652 175.352 174.700 -0.001 0.000 0.980 140 T CA -0.090 62.011 62.100 0.001 0.000 1.235 140 T CB 0.027 68.895 68.868 0.000 0.000 1.069 140 T HN 0.568 nan 8.240 nan 0.000 0.407 141 N N 1.942 120.641 118.700 -0.002 0.000 2.492 141 N HA 0.555 5.295 4.740 -0.001 0.000 0.262 141 N C -0.650 174.856 175.510 -0.006 0.000 1.202 141 N CA 0.098 53.145 53.050 -0.005 0.000 0.926 141 N CB 0.523 39.006 38.487 -0.006 0.000 1.078 141 N HN 0.587 nan 8.380 nan 0.000 0.454 142 A N 0.803 123.618 122.820 -0.009 0.000 2.612 142 A HA 0.654 4.974 4.320 -0.001 0.000 0.293 142 A C -1.482 176.092 177.584 -0.017 0.000 1.075 142 A CA -0.632 51.398 52.037 -0.011 0.000 0.680 142 A CB 1.166 20.161 19.000 -0.008 0.000 1.279 142 A HN 0.346 nan 8.150 nan 0.000 0.411 143 V N 1.300 121.201 119.914 -0.022 0.000 2.444 143 V HA 0.577 4.696 4.120 -0.001 0.000 0.294 143 V C -0.492 175.584 176.094 -0.029 0.000 1.022 143 V CA -0.471 61.811 62.300 -0.029 0.000 0.850 143 V CB 1.476 33.276 31.823 -0.039 0.000 0.992 143 V HN 0.756 nan 8.190 nan 0.000 0.426 144 V N 3.749 123.646 119.914 -0.029 0.000 2.715 144 V HA 0.642 4.762 4.120 -0.001 0.000 0.310 144 V C 0.360 176.425 176.094 -0.048 0.000 1.054 144 V CA -0.530 61.752 62.300 -0.030 0.000 0.928 144 V CB 2.464 34.278 31.823 -0.015 0.000 1.007 144 V HN 0.984 nan 8.190 nan 0.000 0.437 145 T N 0.972 115.488 114.554 -0.062 0.000 2.943 145 T HA 0.824 5.174 4.350 -0.001 0.000 0.284 145 T C -0.661 173.951 174.700 -0.147 0.000 1.015 145 T CA -0.762 61.278 62.100 -0.100 0.000 1.042 145 T CB 1.952 70.760 68.868 -0.099 0.000 1.055 145 T HN 0.469 nan 8.240 nan 0.000 0.500 146 V N 2.239 122.019 119.914 -0.224 0.000 3.048 146 V HA 0.481 4.600 4.120 -0.001 0.000 0.303 146 V C -2.663 173.091 176.094 -0.567 0.000 1.214 146 V CA -2.396 59.657 62.300 -0.411 0.000 0.984 146 V CB 2.781 34.465 31.823 -0.232 0.000 1.054 146 V HN 0.787 nan 8.190 nan 0.000 0.430 147 P HA 0.122 nan 4.420 nan 0.000 0.266 147 P C 0.371 177.220 177.300 -0.752 0.000 1.195 147 P CA 0.420 62.940 63.100 -0.966 0.000 0.768 147 P CB 0.767 31.522 31.700 -1.575 0.000 0.838 148 A N 3.361 125.893 122.820 -0.480 0.000 2.024 148 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 148 A C 1.435 178.962 177.584 -0.095 0.000 1.164 148 A CA 1.705 53.620 52.037 -0.202 0.000 0.643 148 A CB -1.609 17.356 19.000 -0.059 0.000 0.806 148 A HN 0.754 nan 8.150 nan 0.000 0.451 149 Y N -4.199 116.132 120.300 0.051 0.000 2.490 149 Y HA 0.477 5.027 4.550 -0.000 0.000 0.281 149 Y C 0.206 176.253 175.900 0.245 0.000 1.174 149 Y CA -1.643 56.527 58.100 0.117 0.000 1.295 149 Y CB -0.646 37.870 38.460 0.094 0.000 1.062 149 Y HN 0.072 nan 8.280 nan 0.000 0.522 150 F N 4.387 124.237 119.950 -0.166 0.000 2.543 150 F HA 0.091 4.617 4.527 -0.002 0.000 0.375 150 F C 0.714 176.510 175.800 -0.007 0.000 1.075 150 F CA -1.240 56.722 58.000 -0.063 0.000 1.225 150 F CB -0.195 38.729 39.000 -0.126 0.000 1.099 150 F HN 0.303 nan 8.300 nan 0.000 0.561 151 N N 1.832 120.587 118.700 0.091 0.000 2.364 151 N HA 0.047 4.787 4.740 -0.001 0.000 0.264 151 N C 0.613 176.132 175.510 0.014 0.000 1.263 151 N CA -0.332 52.744 53.050 0.044 0.000 0.959 151 N CB 0.285 38.780 38.487 0.014 0.000 1.204 151 N HN 0.379 nan 8.380 nan 0.000 0.550 152 D N -0.550 119.855 120.400 0.008 0.000 2.133 152 D HA -0.147 4.493 4.640 -0.001 0.000 0.195 152 D C 1.559 177.847 176.300 -0.021 0.000 0.997 152 D CA 1.511 55.512 54.000 0.001 0.000 0.840 152 D CB -0.501 40.299 40.800 -0.000 0.000 0.947 152 D HN 0.549 nan 8.370 nan 0.000 0.452 153 S N 0.838 116.512 115.700 -0.044 0.000 2.348 153 S HA -0.177 4.293 4.470 -0.001 0.000 0.221 153 S C 1.999 176.539 174.600 -0.100 0.000 1.033 153 S CA 0.978 59.139 58.200 -0.066 0.000 1.010 153 S CB -0.305 62.853 63.200 -0.070 0.000 0.891 153 S HN 0.368 nan 8.310 nan 0.000 0.442 154 Q N 0.607 120.294 119.800 -0.187 0.000 2.124 154 Q HA -0.061 4.278 4.340 -0.001 0.000 0.202 154 Q C 2.390 178.333 176.000 -0.095 0.000 0.977 154 Q CA 1.077 56.675 55.803 -0.342 0.000 0.850 154 Q CB -0.178 27.981 28.738 -0.965 0.000 0.901 154 Q HN 0.453 nan 8.270 nan 0.000 0.429 155 R N 0.355 120.863 120.500 0.013 0.000 2.073 155 R HA -0.122 4.217 4.340 -0.001 0.000 0.229 155 R C 2.299 178.625 176.300 0.043 0.000 1.120 155 R CA 1.182 57.341 56.100 0.097 0.000 0.967 155 R CB -0.175 30.176 30.300 0.084 0.000 0.862 155 R HN 0.301 nan 8.270 nan 0.000 0.436 156 Q N 0.598 120.401 119.800 0.006 0.000 2.079 156 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 156 Q C 2.082 178.077 176.000 -0.008 0.000 0.974 156 Q CA 1.544 57.344 55.803 -0.005 0.000 0.840 156 Q CB -0.067 28.660 28.738 -0.019 0.000 0.898 156 Q HN 0.369 nan 8.270 nan 0.000 0.430 157 A N -0.129 122.679 122.820 -0.020 0.000 1.978 157 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 157 A C 2.132 179.723 177.584 0.013 0.000 1.170 157 A CA 1.989 54.015 52.037 -0.019 0.000 0.636 157 A CB -0.795 18.180 19.000 -0.041 0.000 0.810 157 A HN 0.466 nan 8.150 nan 0.000 0.448 158 T N -0.860 113.719 114.554 0.042 0.000 2.896 158 T HA -0.057 4.293 4.350 -0.001 0.000 0.263 158 T C 1.961 176.682 174.700 0.035 0.000 1.050 158 T CA 1.376 63.514 62.100 0.064 0.000 1.140 158 T CB -0.078 68.861 68.868 0.118 0.000 0.877 158 T HN 0.577 nan 8.240 nan 0.000 0.457 159 K N 0.910 121.325 120.400 0.025 0.000 2.025 159 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 159 K C 1.760 178.365 176.600 0.008 0.000 1.049 159 K CA 1.539 57.833 56.287 0.012 0.000 0.933 159 K CB -0.111 32.393 32.500 0.007 0.000 0.714 159 K HN 0.137 nan 8.250 nan 0.000 0.438 160 D N 0.563 120.965 120.400 0.004 0.000 2.104 160 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 160 D C 1.758 178.063 176.300 0.009 0.000 0.994 160 D CA 1.503 55.503 54.000 0.000 0.000 0.830 160 D CB -0.309 40.484 40.800 -0.012 0.000 0.959 160 D HN 0.352 nan 8.370 nan 0.000 0.452 161 A N 0.600 123.429 122.820 0.015 0.000 1.978 161 A HA -0.054 4.265 4.320 -0.001 0.000 0.220 161 A C 2.339 179.931 177.584 0.014 0.000 1.170 161 A CA 2.144 54.192 52.037 0.019 0.000 0.636 161 A CB -0.951 18.063 19.000 0.023 0.000 0.810 161 A HN 0.323 nan 8.150 nan 0.000 0.448 162 G N -1.210 107.597 108.800 0.011 0.000 2.394 162 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.214 162 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.214 162 G C 1.575 176.479 174.900 0.007 0.000 1.176 162 G CA 1.509 46.613 45.100 0.007 0.000 0.786 162 G HN 0.413 nan 8.290 nan 0.000 0.533 163 T N 1.721 116.279 114.554 0.007 0.000 2.684 163 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 163 T C 2.374 177.080 174.700 0.011 0.000 1.036 163 T CA 1.225 63.330 62.100 0.007 0.000 1.148 163 T CB -0.239 68.632 68.868 0.005 0.000 0.863 163 T HN 0.236 nan 8.240 nan 0.000 0.436 164 I N 1.383 121.962 120.570 0.016 0.000 2.264 164 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 164 I C 2.612 178.741 176.117 0.019 0.000 1.111 164 I CA 1.200 62.514 61.300 0.023 0.000 1.382 164 I CB -0.399 37.621 38.000 0.034 0.000 1.060 164 I HN 0.194 nan 8.210 nan 0.000 0.418 165 A N 0.389 123.216 122.820 0.012 0.000 2.259 165 A HA 0.306 4.625 4.320 -0.001 0.000 0.208 165 A C 1.741 179.329 177.584 0.006 0.000 1.201 165 A CA 0.702 52.744 52.037 0.007 0.000 0.824 165 A CB -0.767 18.234 19.000 0.001 0.000 0.838 165 A HN 0.608 nan 8.150 nan 0.000 0.485 166 G N -1.626 107.178 108.800 0.008 0.000 2.160 166 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.244 166 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.244 166 G C -0.271 174.631 174.900 0.004 0.000 1.022 166 G CA 0.280 45.383 45.100 0.007 0.000 0.741 166 G HN 0.376 nan 8.290 nan 0.000 0.508 167 L N 0.914 122.139 121.223 0.003 0.000 2.307 167 L HA 0.440 4.780 4.340 -0.001 0.000 0.284 167 L C 0.493 177.363 176.870 0.000 0.000 1.023 167 L CA -1.207 53.634 54.840 0.001 0.000 0.810 167 L CB 1.585 43.644 42.059 0.000 0.000 1.231 167 L HN 0.350 nan 8.230 nan 0.000 0.423 168 N N 3.643 122.342 118.700 -0.001 0.000 2.482 168 N HA 0.125 4.865 4.740 -0.001 0.000 0.242 168 N C -1.009 174.498 175.510 -0.005 0.000 1.100 168 N CA -0.450 52.599 53.050 -0.002 0.000 0.946 168 N CB 0.783 39.269 38.487 -0.003 0.000 1.227 168 N HN 0.329 nan 8.380 nan 0.000 0.508 169 V N 5.492 125.403 119.914 -0.005 0.000 2.397 169 V HA -0.009 4.111 4.120 -0.001 0.000 0.262 169 V C 1.504 177.592 176.094 -0.010 0.000 1.047 169 V CA -0.315 61.981 62.300 -0.007 0.000 1.003 169 V CB 0.680 32.500 31.823 -0.005 0.000 1.037 169 V HN 0.689 nan 8.190 nan 0.000 0.480 170 L N 3.974 125.189 121.223 -0.014 0.000 2.056 170 L HA 0.073 4.413 4.340 -0.001 0.000 0.207 170 L C 1.154 178.012 176.870 -0.019 0.000 1.078 170 L CA 1.492 56.322 54.840 -0.016 0.000 0.749 170 L CB -0.678 41.369 42.059 -0.020 0.000 0.901 170 L HN 0.711 nan 8.230 nan 0.000 0.433 171 R N -1.867 118.620 120.500 -0.023 0.000 2.664 171 R HA 0.500 4.840 4.340 -0.001 0.000 0.266 171 R C -1.796 174.486 176.300 -0.030 0.000 1.046 171 R CA -0.362 55.722 56.100 -0.026 0.000 0.885 171 R CB 0.970 31.250 30.300 -0.034 0.000 1.254 171 R HN -0.056 nan 8.270 nan 0.000 0.465 172 I N 5.876 126.429 120.570 -0.030 0.000 2.359 172 I HA 0.428 4.598 4.170 -0.001 0.000 0.284 172 I C 0.047 176.131 176.117 -0.054 0.000 1.018 172 I CA -0.691 60.589 61.300 -0.034 0.000 1.173 172 I CB 0.975 38.968 38.000 -0.012 0.000 1.326 172 I HN 0.527 nan 8.210 nan 0.000 0.462 173 I N 3.327 123.851 120.570 -0.078 0.000 2.750 173 I HA 0.571 4.740 4.170 -0.001 0.000 0.308 173 I C -0.246 175.790 176.117 -0.135 0.000 1.016 173 I CA -0.870 60.364 61.300 -0.109 0.000 1.098 173 I CB 1.443 39.365 38.000 -0.130 0.000 1.279 173 I HN 0.323 nan 8.210 nan 0.000 0.454 174 N N 3.267 121.871 118.700 -0.159 0.000 2.479 174 N HA 0.055 4.794 4.740 -0.001 0.000 0.257 174 N C 0.543 175.946 175.510 -0.178 0.000 1.232 174 N CA -0.016 52.926 53.050 -0.179 0.000 0.920 174 N CB 1.120 39.510 38.487 -0.161 0.000 1.105 174 N HN 0.703 nan 8.380 nan 0.000 0.444 175 E N 1.808 121.897 120.200 -0.185 0.000 2.051 175 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 175 E C -0.775 175.767 176.600 -0.098 0.000 0.991 175 E CA 1.164 57.480 56.400 -0.140 0.000 0.799 175 E CB -0.617 28.992 29.700 -0.151 0.000 0.748 175 E HN 0.583 nan 8.360 nan 0.000 0.449 176 P HA -0.160 nan 4.420 nan 0.000 0.215 176 P C 1.248 178.518 177.300 -0.050 0.000 1.153 176 P CA 1.509 64.591 63.100 -0.030 0.000 0.853 176 P CB -0.090 31.605 31.700 -0.008 0.000 0.788 177 T N 0.103 114.554 114.554 -0.171 0.000 2.788 177 T HA -0.070 4.279 4.350 -0.001 0.000 0.268 177 T C 2.056 176.563 174.700 -0.322 0.000 1.044 177 T CA 1.670 63.509 62.100 -0.435 0.000 1.139 177 T CB -0.701 67.783 68.868 -0.640 0.000 0.867 177 T HN 0.113 nan 8.240 nan 0.000 0.454 178 A N 1.249 123.958 122.820 -0.186 0.000 1.930 178 A HA 0.265 4.585 4.320 -0.001 0.000 0.217 178 A C 2.618 180.183 177.584 -0.031 0.000 1.175 178 A CA 1.583 53.557 52.037 -0.104 0.000 0.627 178 A CB -0.950 18.002 19.000 -0.080 0.000 0.815 178 A HN 0.490 nan 8.150 nan 0.000 0.443 179 A N -0.092 122.725 122.820 -0.005 0.000 1.933 179 A HA 0.190 4.509 4.320 -0.001 0.000 0.218 179 A C 2.458 180.117 177.584 0.126 0.000 1.175 179 A CA 1.942 54.008 52.037 0.049 0.000 0.628 179 A CB -0.870 18.179 19.000 0.083 0.000 0.814 179 A HN 0.949 nan 8.150 nan 0.000 0.444 180 A N 0.119 123.028 122.820 0.150 0.000 1.873 180 A HA -0.053 4.266 4.320 -0.001 0.000 0.215 180 A C 2.082 179.803 177.584 0.228 0.000 1.186 180 A CA 1.431 53.618 52.037 0.251 0.000 0.616 180 A CB -0.624 18.632 19.000 0.426 0.000 0.823 180 A HN 0.472 nan 8.150 nan 0.000 0.442 181 I N -0.020 120.648 120.570 0.164 0.000 2.335 181 I HA -0.319 3.851 4.170 -0.001 0.000 0.251 181 I C 2.909 179.080 176.117 0.091 0.000 1.129 181 I CA 0.981 62.360 61.300 0.132 0.000 1.402 181 I CB -0.341 37.687 38.000 0.045 0.000 1.069 181 I HN 0.385 nan 8.210 nan 0.000 0.424 182 A N 0.145 122.978 122.820 0.022 0.000 1.933 182 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 182 A C 1.897 179.286 177.584 -0.325 0.000 1.175 182 A CA 1.605 53.551 52.037 -0.150 0.000 0.628 182 A CB -0.783 17.994 19.000 -0.371 0.000 0.814 182 A HN 0.455 nan 8.150 nan 0.000 0.444 183 Y N -0.797 119.472 120.300 -0.053 0.000 2.466 183 Y HA 0.345 4.895 4.550 -0.000 0.000 0.272 183 Y C 1.783 177.687 175.900 0.007 0.000 1.169 183 Y CA 0.027 58.097 58.100 -0.051 0.000 1.285 183 Y CB -0.127 38.306 38.460 -0.045 0.000 1.078 183 Y HN 0.455 nan 8.280 nan 0.000 0.523 184 G N 0.494 109.387 108.800 0.156 0.000 2.160 184 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.251 184 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.251 184 G C 0.674 175.643 174.900 0.114 0.000 1.008 184 G CA 0.437 45.614 45.100 0.128 0.000 0.724 184 G HN 0.435 nan 8.290 nan 0.000 0.514 185 L N 0.576 121.881 121.223 0.136 0.000 2.675 185 L HA 0.156 4.496 4.340 -0.001 0.000 0.239 185 L C 1.918 178.796 176.870 0.014 0.000 1.151 185 L CA 0.878 55.761 54.840 0.072 0.000 0.905 185 L CB -0.195 41.911 42.059 0.078 0.000 1.057 185 L HN 0.453 nan 8.230 nan 0.000 0.435 186 D N -0.798 119.651 120.400 0.081 0.000 2.360 186 D HA -0.034 4.605 4.640 -0.001 0.000 0.210 186 D C 0.550 176.854 176.300 0.006 0.000 1.047 186 D CA -0.151 53.875 54.000 0.043 0.000 0.854 186 D CB 0.220 41.188 40.800 0.280 0.000 0.936 186 D HN 0.169 nan 8.370 nan 0.000 0.514 187 K N 1.388 121.799 120.400 0.017 0.000 2.401 187 K HA 0.117 4.436 4.320 -0.001 0.000 0.278 187 K C 0.223 176.814 176.600 -0.016 0.000 1.018 187 K CA -0.024 56.269 56.287 0.011 0.000 0.981 187 K CB 1.045 33.559 32.500 0.023 0.000 0.933 187 K HN -0.014 nan 8.250 nan 0.000 0.477 188 K N 1.867 122.259 120.400 -0.013 0.000 2.379 188 K HA 0.029 4.349 4.320 -0.001 0.000 0.284 188 K C 0.634 177.225 176.600 -0.015 0.000 1.044 188 K CA -0.159 56.114 56.287 -0.023 0.000 0.974 188 K CB 0.604 33.095 32.500 -0.015 0.000 0.962 188 K HN 0.396 nan 8.250 nan 0.000 0.474 189 V N -0.583 119.318 119.914 -0.021 0.000 3.159 189 V HA 0.301 4.421 4.120 -0.001 0.000 0.333 189 V C 0.786 176.875 176.094 -0.007 0.000 1.424 189 V CA 0.019 62.313 62.300 -0.009 0.000 1.125 189 V CB 0.044 31.864 31.823 -0.004 0.000 1.075 189 V HN 0.983 nan 8.190 nan 0.000 0.482 190 G N 0.174 108.966 108.800 -0.012 0.000 2.258 190 G HA2 0.105 4.065 3.960 -0.001 0.000 0.274 190 G HA3 0.105 4.065 3.960 -0.001 0.000 0.274 190 G C 0.231 175.127 174.900 -0.007 0.000 1.021 190 G CA 0.670 45.764 45.100 -0.009 0.000 0.798 190 G HN 1.977 nan 8.290 nan 0.000 0.507 191 A N -1.185 121.627 122.820 -0.013 0.000 2.606 191 A HA 0.788 5.107 4.320 -0.001 0.000 0.293 191 A C -0.348 177.217 177.584 -0.032 0.000 1.082 191 A CA -0.039 51.995 52.037 -0.004 0.000 0.685 191 A CB 1.242 20.257 19.000 0.024 0.000 1.284 191 A HN 0.531 nan 8.150 nan 0.000 0.408 192 E N 0.720 120.903 120.200 -0.028 0.000 2.229 192 E HA 0.439 4.789 4.350 -0.001 0.000 0.283 192 E C -0.241 176.257 176.600 -0.171 0.000 1.030 192 E CA -0.404 55.946 56.400 -0.083 0.000 0.836 192 E CB 0.664 30.334 29.700 -0.050 0.000 1.068 192 E HN 0.583 nan 8.360 nan 0.000 0.401 193 R N 3.617 123.934 120.500 -0.305 0.000 2.599 193 R HA 0.332 4.671 4.340 -0.001 0.000 0.295 193 R C -1.290 174.667 176.300 -0.572 0.000 0.963 193 R CA -0.560 55.161 56.100 -0.631 0.000 0.883 193 R CB 1.034 31.126 30.300 -0.346 0.000 1.171 193 R HN 0.435 nan 8.270 nan 0.000 0.450 194 N N 2.100 120.324 118.700 -0.793 0.000 2.400 194 N HA 0.393 5.133 4.740 -0.001 0.000 0.288 194 N C -1.444 173.978 175.510 -0.147 0.000 1.024 194 N CA -0.742 52.137 53.050 -0.285 0.000 0.894 194 N CB 2.478 40.908 38.487 -0.095 0.000 1.173 194 N HN 0.186 nan 8.380 nan 0.000 0.487 195 V N 2.332 122.207 119.914 -0.065 0.000 2.680 195 V HA 0.413 4.533 4.120 -0.001 0.000 0.309 195 V C -0.540 175.566 176.094 0.019 0.000 1.052 195 V CA -0.890 61.399 62.300 -0.019 0.000 0.908 195 V CB 1.947 33.774 31.823 0.006 0.000 1.001 195 V HN 0.527 nan 8.190 nan 0.000 0.431 196 L N 5.428 126.652 121.223 0.002 0.000 2.298 196 L HA 0.606 4.945 4.340 -0.001 0.000 0.284 196 L C -0.901 176.008 176.870 0.065 0.000 1.013 196 L CA -0.348 54.517 54.840 0.041 0.000 0.824 196 L CB 0.863 42.934 42.059 0.019 0.000 1.221 196 L HN 0.458 nan 8.230 nan 0.000 0.418 197 I N 5.489 126.120 120.570 0.100 0.000 2.304 197 I HA 0.193 4.362 4.170 -0.001 0.000 0.291 197 I C -0.601 175.626 176.117 0.183 0.000 1.018 197 I CA -0.092 61.282 61.300 0.123 0.000 1.260 197 I CB 0.913 38.966 38.000 0.088 0.000 1.390 197 I HN 0.550 nan 8.210 nan 0.000 0.475 198 F N 6.456 126.446 119.950 0.066 0.000 2.347 198 F HA 0.378 4.905 4.527 -0.000 0.000 0.366 198 F C -0.288 175.608 175.800 0.160 0.000 1.107 198 F CA -0.522 57.556 58.000 0.131 0.000 1.058 198 F CB 0.665 39.753 39.000 0.147 0.000 1.236 198 F HN 0.368 nan 8.300 nan 0.000 0.456 199 D N 6.437 126.808 120.400 -0.047 0.000 2.440 199 D HA 0.295 4.934 4.640 -0.001 0.000 0.239 199 D C -1.723 174.608 176.300 0.051 0.000 1.084 199 D CA -0.269 53.743 54.000 0.022 0.000 0.843 199 D CB 1.418 42.229 40.800 0.019 0.000 1.097 199 D HN 0.509 nan 8.370 nan 0.000 0.531 200 L N 4.613 125.878 121.223 0.070 0.000 2.401 200 L HA 0.689 5.029 4.340 -0.001 0.000 0.263 200 L C 0.306 177.233 176.870 0.094 0.000 1.004 200 L CA -0.275 54.617 54.840 0.086 0.000 0.881 200 L CB 1.225 43.271 42.059 -0.021 0.000 1.219 200 L HN 0.425 nan 8.230 nan 0.000 0.441 201 G N 1.949 110.803 108.800 0.089 0.000 2.882 201 G HA2 0.405 4.364 3.960 -0.001 0.000 0.164 201 G HA3 0.405 4.364 3.960 -0.001 0.000 0.164 201 G C 0.756 175.703 174.900 0.079 0.000 1.429 201 G CA 0.020 45.174 45.100 0.090 0.000 1.059 201 G HN 0.634 nan 8.290 nan 0.000 0.581 202 G N -1.066 107.807 108.800 0.121 0.000 2.408 202 G HA2 0.299 4.258 3.960 -0.001 0.000 0.217 202 G HA3 0.299 4.258 3.960 -0.001 0.000 0.217 202 G C 1.069 175.996 174.900 0.044 0.000 1.150 202 G CA 1.543 46.714 45.100 0.118 0.000 0.776 202 G HN 1.356 nan 8.290 nan 0.000 0.542 203 G N -1.270 107.563 108.800 0.055 0.000 4.399 203 G HA2 0.425 4.385 3.960 -0.001 0.000 0.268 203 G HA3 0.425 4.385 3.960 -0.001 0.000 0.268 203 G C -0.763 174.151 174.900 0.022 0.000 1.038 203 G CA 0.122 45.240 45.100 0.030 0.000 0.811 203 G HN 0.290 nan 8.290 nan 0.000 0.408 204 V N 0.922 120.866 119.914 0.049 0.000 2.841 204 V HA 0.653 4.772 4.120 -0.001 0.000 0.310 204 V C -1.635 174.543 176.094 0.140 0.000 1.090 204 V CA -0.979 61.359 62.300 0.064 0.000 0.930 204 V CB 2.245 34.112 31.823 0.073 0.000 1.014 204 V HN 0.154 nan 8.190 nan 0.000 0.425 205 F N 3.706 123.619 119.950 -0.062 0.000 2.445 205 F HA 0.697 5.223 4.527 -0.001 0.000 0.348 205 F C -0.684 175.060 175.800 -0.094 0.000 1.125 205 F CA -1.114 56.824 58.000 -0.104 0.000 0.983 205 F CB 1.047 39.986 39.000 -0.102 0.000 1.198 205 F HN 0.489 nan 8.300 nan 0.000 0.436 206 D N 4.946 125.156 120.400 -0.318 0.000 2.498 206 D HA 0.548 5.187 4.640 -0.001 0.000 0.247 206 D C -1.107 174.909 176.300 -0.473 0.000 1.070 206 D CA -0.184 53.600 54.000 -0.360 0.000 0.842 206 D CB 3.005 43.777 40.800 -0.046 0.000 1.361 206 D HN 0.241 nan 8.370 nan 0.000 0.484 207 V N 1.717 121.384 119.914 -0.411 0.000 2.525 207 V HA 0.468 4.587 4.120 -0.001 0.000 0.299 207 V C -0.475 175.576 176.094 -0.072 0.000 1.034 207 V CA -0.579 61.584 62.300 -0.228 0.000 0.863 207 V CB 1.709 33.383 31.823 -0.250 0.000 0.999 207 V HN 0.690 nan 8.190 nan 0.000 0.423 208 S N 5.186 120.891 115.700 0.007 0.000 2.538 208 S HA 0.774 5.243 4.470 -0.001 0.000 0.288 208 S C -0.948 173.692 174.600 0.066 0.000 1.108 208 S CA -0.735 57.489 58.200 0.039 0.000 0.971 208 S CB 1.926 65.153 63.200 0.045 0.000 1.041 208 S HN 0.472 nan 8.310 nan 0.000 0.483 209 I N 3.245 123.857 120.570 0.069 0.000 2.328 209 I HA 0.321 4.491 4.170 -0.001 0.000 0.287 209 I C -0.579 175.578 176.117 0.067 0.000 1.012 209 I CA -0.591 60.754 61.300 0.074 0.000 1.195 209 I CB 0.855 38.904 38.000 0.082 0.000 1.350 209 I HN 0.467 nan 8.210 nan 0.000 0.464 210 L N 5.691 126.955 121.223 0.069 0.000 2.360 210 L HA 0.572 4.911 4.340 -0.001 0.000 0.271 210 L C -0.075 176.799 176.870 0.006 0.000 1.057 210 L CA -0.478 54.410 54.840 0.081 0.000 0.803 210 L CB 1.691 43.853 42.059 0.172 0.000 1.207 210 L HN 0.460 nan 8.230 nan 0.000 0.445 211 T N 3.183 117.727 114.554 -0.016 0.000 2.847 211 T HA 0.566 4.915 4.350 -0.001 0.000 0.291 211 T C -0.307 174.295 174.700 -0.163 0.000 0.998 211 T CA -0.263 61.781 62.100 -0.094 0.000 0.967 211 T CB 0.915 69.750 68.868 -0.056 0.000 0.954 211 T HN 0.267 nan 8.240 nan 0.000 0.441 212 I N 2.919 123.319 120.570 -0.283 0.000 2.355 212 I HA 0.498 4.668 4.170 -0.001 0.000 0.288 212 I C 0.189 176.141 176.117 -0.275 0.000 0.999 212 I CA -0.616 60.426 61.300 -0.429 0.000 1.163 212 I CB 1.473 39.052 38.000 -0.702 0.000 1.316 212 I HN 0.500 nan 8.210 nan 0.000 0.454 213 E N 6.169 126.248 120.200 -0.202 0.000 2.272 213 E HA 0.124 4.474 4.350 -0.001 0.000 0.269 213 E C -0.374 176.165 176.600 -0.101 0.000 0.877 213 E CA -0.491 55.833 56.400 -0.127 0.000 0.755 213 E CB 1.279 30.930 29.700 -0.082 0.000 1.192 213 E HN 0.767 nan 8.360 nan 0.000 0.422 214 D N 3.262 123.617 120.400 -0.076 0.000 2.845 214 D HA -0.287 4.353 4.640 -0.001 0.000 0.229 214 D C 0.651 176.922 176.300 -0.047 0.000 1.170 214 D CA 1.773 55.743 54.000 -0.050 0.000 0.717 214 D CB -1.538 39.244 40.800 -0.029 0.000 1.073 214 D HN 0.915 nan 8.370 nan 0.000 0.424 215 G N -0.465 108.284 108.800 -0.084 0.000 2.213 215 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.226 215 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.226 215 G C 0.485 175.368 174.900 -0.027 0.000 0.992 215 G CA 0.268 45.334 45.100 -0.056 0.000 0.632 215 G HN 1.210 nan 8.290 nan 0.000 0.511 216 I N -1.273 119.269 120.570 -0.046 0.000 2.359 216 I HA 0.805 4.975 4.170 -0.001 0.000 0.294 216 I C 0.007 176.117 176.117 -0.012 0.000 0.987 216 I CA -1.374 59.952 61.300 0.043 0.000 1.225 216 I CB 0.787 38.812 38.000 0.042 0.000 1.366 216 I HN -0.150 nan 8.210 nan 0.000 0.466 217 F N 3.899 123.842 119.950 -0.010 0.000 2.382 217 F HA 0.488 5.015 4.527 -0.000 0.000 0.331 217 F C 0.562 176.358 175.800 -0.008 0.000 1.121 217 F CA -0.181 57.813 58.000 -0.011 0.000 1.183 217 F CB 0.938 39.933 39.000 -0.010 0.000 1.207 217 F HN 0.605 nan 8.300 nan 0.000 0.555 218 E N 1.242 121.539 120.200 0.162 0.000 2.294 218 E HA 0.372 4.721 4.350 -0.001 0.000 0.272 218 E C -1.921 174.735 176.600 0.093 0.000 0.896 218 E CA -0.508 55.949 56.400 0.096 0.000 0.802 218 E CB 1.632 31.357 29.700 0.042 0.000 1.267 218 E HN 0.377 nan 8.360 nan 0.000 0.406 219 V N 5.780 125.746 119.914 0.087 0.000 2.397 219 V HA 0.042 4.162 4.120 -0.001 0.000 0.262 219 V C 1.150 177.279 176.094 0.060 0.000 1.047 219 V CA 0.007 62.353 62.300 0.077 0.000 1.003 219 V CB 0.777 32.641 31.823 0.069 0.000 1.037 219 V HN 0.694 nan 8.190 nan 0.000 0.480 220 K N 3.085 123.517 120.400 0.055 0.000 2.062 220 K HA 0.027 4.347 4.320 -0.001 0.000 0.205 220 K C 0.808 177.436 176.600 0.048 0.000 1.051 220 K CA 1.056 57.371 56.287 0.046 0.000 0.941 220 K CB 0.154 32.680 32.500 0.044 0.000 0.719 220 K HN 0.905 nan 8.250 nan 0.000 0.440 221 S N -2.078 113.652 115.700 0.052 0.000 2.587 221 S HA 0.594 5.064 4.470 -0.001 0.000 0.269 221 S C -0.951 173.675 174.600 0.044 0.000 1.154 221 S CA -0.762 57.465 58.200 0.046 0.000 0.824 221 S CB 1.730 64.957 63.200 0.045 0.000 1.118 221 S HN 0.120 nan 8.310 nan 0.000 0.462 222 T N -1.731 112.840 114.554 0.028 0.000 2.894 222 T HA 0.965 5.314 4.350 -0.001 0.000 0.309 222 T C -0.404 174.274 174.700 -0.037 0.000 1.208 222 T CA -0.362 61.744 62.100 0.011 0.000 1.016 222 T CB 1.086 69.985 68.868 0.053 0.000 1.192 222 T HN 2.166 nan 8.240 nan 0.000 0.491 223 A N -0.170 122.591 122.820 -0.099 0.000 2.511 223 A HA 1.053 5.372 4.320 -0.001 0.000 0.293 223 A C 0.023 177.437 177.584 -0.283 0.000 1.098 223 A CA -0.102 51.848 52.037 -0.145 0.000 0.643 223 A CB 0.874 19.817 19.000 -0.095 0.000 1.302 223 A HN 2.468 nan 8.150 nan 0.000 0.446 224 G N -0.791 107.832 108.800 -0.295 0.000 2.332 224 G HA2 0.506 4.465 3.960 -0.001 0.000 0.265 224 G HA3 0.506 4.465 3.960 -0.001 0.000 0.265 224 G C -2.242 172.573 174.900 -0.142 0.000 1.329 224 G CA 0.348 45.164 45.100 -0.474 0.000 0.949 224 G HN 1.518 nan 8.290 nan 0.000 0.476 225 D N -0.838 119.550 120.400 -0.021 0.000 2.890 225 D HA 0.524 5.164 4.640 -0.001 0.000 0.233 225 D C 1.469 177.799 176.300 0.050 0.000 1.306 225 D CA 0.498 54.548 54.000 0.084 0.000 0.929 225 D CB 1.468 42.395 40.800 0.212 0.000 1.512 225 D HN 0.713 nan 8.370 nan 0.000 0.568 226 T N 0.145 114.690 114.554 -0.014 0.000 3.007 226 T HA -0.094 4.255 4.350 -0.001 0.000 0.270 226 T C 0.773 175.283 174.700 -0.317 0.000 1.107 226 T CA 1.010 63.032 62.100 -0.130 0.000 1.118 226 T CB -0.177 68.610 68.868 -0.136 0.000 0.889 226 T HN 0.479 nan 8.240 nan 0.000 0.506 227 H N 0.196 119.294 119.070 0.046 0.000 2.591 227 H HA 0.450 5.005 4.556 -0.001 0.000 0.241 227 H C -0.778 174.551 175.328 0.002 0.000 1.292 227 H CA -0.526 55.535 56.048 0.021 0.000 1.022 227 H CB 0.396 30.154 29.762 -0.006 0.000 1.875 227 H HN 0.221 nan 8.280 nan 0.000 0.570 228 L N 0.998 122.263 121.223 0.071 0.000 2.406 228 L HA 0.683 5.023 4.340 -0.001 0.000 0.272 228 L C -0.469 176.361 176.870 -0.066 0.000 0.980 228 L CA -0.109 54.736 54.840 0.008 0.000 0.831 228 L CB 1.548 43.651 42.059 0.072 0.000 1.253 228 L HN 0.520 nan 8.230 nan 0.000 0.406 229 G N 2.044 110.697 108.800 -0.245 0.000 2.554 229 G HA2 0.379 4.339 3.960 -0.001 0.000 0.306 229 G HA3 0.379 4.339 3.960 -0.001 0.000 0.306 229 G C 0.390 174.916 174.900 -0.624 0.000 1.320 229 G CA 0.020 44.950 45.100 -0.283 0.000 0.800 229 G HN 0.671 nan 8.290 nan 0.000 0.481 230 G N -0.531 108.058 108.800 -0.351 0.000 2.450 230 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.220 230 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.220 230 G C 1.206 175.997 174.900 -0.182 0.000 1.130 230 G CA 1.618 46.563 45.100 -0.259 0.000 0.760 230 G HN 0.671 nan 8.290 nan 0.000 0.557 231 E N 0.561 120.687 120.200 -0.124 0.000 2.153 231 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 231 E C 2.006 178.563 176.600 -0.070 0.000 0.988 231 E CA 1.206 57.580 56.400 -0.043 0.000 0.811 231 E CB -0.111 29.578 29.700 -0.017 0.000 0.746 231 E HN 0.476 nan 8.360 nan 0.000 0.466 232 D N -0.020 120.255 120.400 -0.209 0.000 2.178 232 D HA -0.133 4.506 4.640 -0.001 0.000 0.202 232 D C 1.394 177.691 176.300 -0.006 0.000 0.974 232 D CA 0.846 54.755 54.000 -0.152 0.000 0.841 232 D CB -0.073 40.590 40.800 -0.228 0.000 0.953 232 D HN 0.120 nan 8.370 nan 0.000 0.478 233 F N 1.292 121.293 119.950 0.084 0.000 2.206 233 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 233 F C 2.025 177.920 175.800 0.158 0.000 1.090 233 F CA 0.513 58.572 58.000 0.099 0.000 1.323 233 F CB -0.847 38.312 39.000 0.266 0.000 1.028 233 F HN -0.091 nan 8.300 nan 0.000 0.492 234 D N 0.251 120.836 120.400 0.308 0.000 2.117 234 D HA -0.163 4.477 4.640 -0.001 0.000 0.197 234 D C 1.897 178.312 176.300 0.192 0.000 0.987 234 D CA 1.109 55.260 54.000 0.252 0.000 0.829 234 D CB -0.499 40.404 40.800 0.171 0.000 0.961 234 D HN 0.209 nan 8.370 nan 0.000 0.460 235 N N 0.977 119.753 118.700 0.127 0.000 2.104 235 N HA -0.127 4.613 4.740 -0.001 0.000 0.190 235 N C 1.805 177.369 175.510 0.090 0.000 1.024 235 N CA 0.669 53.773 53.050 0.091 0.000 0.853 235 N CB -0.185 38.328 38.487 0.044 0.000 1.008 235 N HN 0.188 nan 8.380 nan 0.000 0.424 236 R N 0.749 121.298 120.500 0.080 0.000 2.091 236 R HA 0.003 4.343 4.340 -0.001 0.000 0.238 236 R C 2.216 178.548 176.300 0.052 0.000 1.136 236 R CA 0.871 56.989 56.100 0.030 0.000 0.959 236 R CB -0.553 29.724 30.300 -0.039 0.000 0.856 236 R HN 0.403 nan 8.270 nan 0.000 0.437 237 M N 0.004 119.677 119.600 0.121 0.000 2.175 237 M HA -0.135 4.344 4.480 -0.001 0.000 0.264 237 M C 2.352 178.783 176.300 0.218 0.000 1.063 237 M CA 1.288 56.681 55.300 0.156 0.000 1.119 237 M CB -0.299 32.498 32.600 0.329 0.000 1.377 237 M HN -0.114 nan 8.290 nan 0.000 0.415 238 V N 1.136 121.194 119.914 0.239 0.000 2.233 238 V HA -0.298 3.821 4.120 -0.001 0.000 0.247 238 V C 1.929 178.125 176.094 0.169 0.000 1.050 238 V CA 2.119 64.564 62.300 0.242 0.000 1.010 238 V CB -1.022 30.895 31.823 0.157 0.000 0.637 238 V HN 0.456 nan 8.190 nan 0.000 0.444 239 N N -0.158 118.604 118.700 0.103 0.000 2.091 239 N HA -0.243 4.497 4.740 -0.001 0.000 0.193 239 N C 1.771 177.319 175.510 0.062 0.000 1.021 239 N CA 2.043 55.131 53.050 0.063 0.000 0.862 239 N CB -0.714 37.797 38.487 0.040 0.000 1.018 239 N HN 0.760 nan 8.380 nan 0.000 0.429 240 H N -0.367 118.669 119.070 -0.056 0.000 2.319 240 H HA -0.051 4.505 4.556 -0.001 0.000 0.299 240 H C 1.482 176.754 175.328 -0.094 0.000 1.092 240 H CA 1.665 57.620 56.048 -0.155 0.000 1.302 240 H CB -0.430 29.128 29.762 -0.341 0.000 1.373 240 H HN 0.136 nan 8.280 nan 0.000 0.497 241 F N -0.266 119.705 119.950 0.035 0.000 2.325 241 F HA 0.030 4.556 4.527 -0.001 0.000 0.299 241 F C 2.448 178.281 175.800 0.054 0.000 1.090 241 F CA 0.566 58.635 58.000 0.115 0.000 1.392 241 F CB -0.406 38.816 39.000 0.371 0.000 1.053 241 F HN 0.212 nan 8.300 nan 0.000 0.521 242 I N -0.393 120.264 120.570 0.145 0.000 2.252 242 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 242 I C 2.573 178.715 176.117 0.041 0.000 1.102 242 I CA 1.238 62.550 61.300 0.020 0.000 1.385 242 I CB -0.558 37.433 38.000 -0.015 0.000 1.064 242 I HN 0.078 nan 8.210 nan 0.000 0.414 243 A N -0.231 122.602 122.820 0.022 0.000 1.969 243 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 243 A C 2.302 179.898 177.584 0.021 0.000 1.169 243 A CA 1.477 53.519 52.037 0.009 0.000 0.635 243 A CB -0.505 18.488 19.000 -0.012 0.000 0.810 243 A HN 0.421 nan 8.150 nan 0.000 0.445 244 E N -1.241 118.978 120.200 0.032 0.000 2.047 244 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 244 E C 1.775 178.475 176.600 0.167 0.000 0.987 244 E CA 1.181 57.641 56.400 0.101 0.000 0.799 244 E CB -0.213 29.618 29.700 0.217 0.000 0.752 244 E HN 0.632 nan 8.360 nan 0.000 0.449 245 F N 1.855 121.813 119.950 0.013 0.000 2.134 245 F HA -0.164 4.362 4.527 -0.000 0.000 0.299 245 F C 2.474 178.256 175.800 -0.030 0.000 1.097 245 F CA 1.781 59.729 58.000 -0.087 0.000 1.264 245 F CB -0.054 38.669 39.000 -0.462 0.000 1.001 245 F HN -0.129 nan 8.300 nan 0.000 0.479 246 K N 0.204 120.700 120.400 0.161 0.000 2.103 246 K HA -0.247 4.073 4.320 -0.001 0.000 0.207 246 K C 2.437 179.036 176.600 -0.001 0.000 1.048 246 K CA 1.575 57.911 56.287 0.081 0.000 0.930 246 K CB -0.231 32.300 32.500 0.051 0.000 0.716 246 K HN 0.247 nan 8.250 nan 0.000 0.444 247 R N 0.677 121.163 120.500 -0.023 0.000 2.062 247 R HA -0.082 4.257 4.340 -0.001 0.000 0.226 247 R C 2.120 178.350 176.300 -0.117 0.000 1.125 247 R CA 1.604 57.675 56.100 -0.048 0.000 0.966 247 R CB -0.030 30.253 30.300 -0.028 0.000 0.861 247 R HN 0.028 nan 8.270 nan 0.000 0.433 248 K N -1.169 119.102 120.400 -0.215 0.000 2.432 248 K HA -0.077 4.243 4.320 -0.001 0.000 0.196 248 K C 0.391 176.597 176.600 -0.656 0.000 1.038 248 K CA 1.184 57.224 56.287 -0.410 0.000 0.986 248 K CB 0.227 32.447 32.500 -0.466 0.000 0.782 248 K HN 0.407 nan 8.250 nan 0.000 0.485 249 H N -1.524 117.384 119.070 -0.270 0.000 3.398 249 H HA 0.277 4.833 4.556 -0.001 0.000 0.260 249 H C -0.355 174.894 175.328 -0.131 0.000 1.189 249 H CA -0.272 55.601 56.048 -0.292 0.000 1.145 249 H CB 0.895 30.259 29.762 -0.664 0.000 1.599 249 H HN -0.012 nan 8.280 nan 0.000 0.615 250 K N 0.766 121.163 120.400 -0.005 0.000 3.274 250 K HA -0.197 4.123 4.320 -0.001 0.000 0.300 250 K C -0.793 175.853 176.600 0.077 0.000 1.230 250 K CA 0.886 57.192 56.287 0.030 0.000 0.884 250 K CB -0.756 31.759 32.500 0.026 0.000 1.242 250 K HN 0.330 nan 8.250 nan 0.000 0.467 251 K N 1.328 121.805 120.400 0.129 0.000 2.450 251 K HA 0.172 4.491 4.320 -0.001 0.000 0.257 251 K C -0.917 175.743 176.600 0.101 0.000 0.953 251 K CA -0.766 55.625 56.287 0.173 0.000 0.844 251 K CB 1.734 34.440 32.500 0.344 0.000 1.103 251 K HN 0.036 nan 8.250 nan 0.000 0.429 252 D N 3.127 123.520 120.400 -0.011 0.000 2.348 252 D HA 0.061 4.701 4.640 -0.001 0.000 0.253 252 D C 0.877 176.965 176.300 -0.354 0.000 1.161 252 D CA -0.385 53.553 54.000 -0.104 0.000 0.876 252 D CB 0.641 41.406 40.800 -0.058 0.000 1.160 252 D HN 0.598 nan 8.370 nan 0.000 0.459 253 I N 0.467 120.758 120.570 -0.465 0.000 3.928 253 I HA 0.155 4.325 4.170 -0.001 0.000 0.335 253 I C 1.209 177.117 176.117 -0.347 0.000 1.325 253 I CA -0.461 60.409 61.300 -0.718 0.000 1.107 253 I CB 0.321 37.801 38.000 -0.868 0.000 1.014 253 I HN 0.139 nan 8.210 nan 0.000 0.400 254 S N 1.923 117.500 115.700 -0.205 0.000 2.359 254 S HA -0.256 4.214 4.470 -0.001 0.000 0.223 254 S C 1.965 176.524 174.600 -0.068 0.000 1.039 254 S CA 2.177 60.314 58.200 -0.105 0.000 1.042 254 S CB -0.452 62.710 63.200 -0.063 0.000 0.915 254 S HN 0.738 nan 8.310 nan 0.000 0.439 255 E N 2.222 122.389 120.200 -0.055 0.000 2.086 255 E HA -0.248 4.102 4.350 -0.001 0.000 0.200 255 E C 0.698 177.313 176.600 0.026 0.000 1.012 255 E CA 1.075 57.475 56.400 0.000 0.000 0.812 255 E CB -0.558 29.160 29.700 0.030 0.000 0.743 255 E HN 0.341 nan 8.360 nan 0.000 0.453 256 N N 1.406 120.126 118.700 0.033 0.000 2.406 256 N HA -0.021 4.719 4.740 -0.001 0.000 0.269 256 N C 0.453 175.984 175.510 0.035 0.000 1.210 256 N CA 0.144 53.240 53.050 0.078 0.000 0.966 256 N CB 0.502 39.106 38.487 0.196 0.000 1.293 256 N HN 0.159 nan 8.380 nan 0.000 0.491 257 K N 2.056 122.482 120.400 0.042 0.000 2.211 257 K HA -0.209 4.110 4.320 -0.001 0.000 0.204 257 K C 1.768 178.396 176.600 0.045 0.000 1.047 257 K CA 1.334 57.647 56.287 0.042 0.000 0.935 257 K CB 0.169 32.702 32.500 0.055 0.000 0.728 257 K HN 0.502 nan 8.250 nan 0.000 0.452 258 R N 0.463 120.992 120.500 0.048 0.000 2.161 258 R HA 0.105 4.444 4.340 -0.001 0.000 0.213 258 R C 1.968 178.288 176.300 0.034 0.000 1.055 258 R CA 1.222 57.350 56.100 0.046 0.000 0.996 258 R CB -0.374 29.955 30.300 0.048 0.000 0.901 258 R HN 0.043 nan 8.270 nan 0.000 0.456 259 A N 1.057 123.893 122.820 0.026 0.000 1.873 259 A HA 0.007 4.326 4.320 -0.001 0.000 0.215 259 A C 2.307 179.870 177.584 -0.035 0.000 1.186 259 A CA 1.474 53.506 52.037 -0.008 0.000 0.616 259 A CB -0.728 18.261 19.000 -0.019 0.000 0.823 259 A HN 0.147 nan 8.150 nan 0.000 0.442 260 V N 0.306 120.200 119.914 -0.034 0.000 2.255 260 V HA -0.306 3.814 4.120 -0.001 0.000 0.247 260 V C 2.667 178.772 176.094 0.019 0.000 1.051 260 V CA 2.397 64.685 62.300 -0.020 0.000 1.018 260 V CB -0.839 30.978 31.823 -0.011 0.000 0.641 260 V HN 0.525 nan 8.190 nan 0.000 0.445 261 R N -0.585 119.934 120.500 0.031 0.000 2.115 261 R HA -0.067 4.273 4.340 -0.001 0.000 0.230 261 R C 2.498 178.822 176.300 0.040 0.000 1.111 261 R CA 0.997 57.123 56.100 0.044 0.000 0.976 261 R CB -0.292 30.041 30.300 0.055 0.000 0.870 261 R HN 0.474 nan 8.270 nan 0.000 0.445 262 R N 0.366 120.886 120.500 0.033 0.000 2.115 262 R HA -0.086 4.254 4.340 -0.001 0.000 0.226 262 R C 2.215 178.540 176.300 0.042 0.000 1.100 262 R CA 0.784 56.904 56.100 0.034 0.000 0.980 262 R CB -0.295 30.024 30.300 0.032 0.000 0.875 262 R HN 0.126 nan 8.270 nan 0.000 0.445 263 L N 1.106 122.356 121.223 0.044 0.000 2.027 263 L HA -0.119 4.221 4.340 -0.001 0.000 0.206 263 L C 2.470 179.400 176.870 0.099 0.000 1.074 263 L CA 1.682 56.567 54.840 0.075 0.000 0.745 263 L CB -0.435 41.668 42.059 0.073 0.000 0.898 263 L HN -0.075 nan 8.230 nan 0.000 0.433 264 R N -1.063 119.492 120.500 0.091 0.000 2.103 264 R HA -0.177 4.162 4.340 -0.001 0.000 0.242 264 R C 2.030 178.380 176.300 0.082 0.000 1.142 264 R CA 2.226 58.387 56.100 0.100 0.000 0.960 264 R CB -0.646 29.700 30.300 0.077 0.000 0.858 264 R HN 0.435 nan 8.270 nan 0.000 0.439 265 T N 0.166 114.752 114.554 0.054 0.000 2.746 265 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 265 T C 1.778 176.500 174.700 0.037 0.000 1.039 265 T CA 1.361 63.482 62.100 0.035 0.000 1.142 265 T CB -0.354 68.524 68.868 0.018 0.000 0.866 265 T HN 0.491 nan 8.240 nan 0.000 0.444 266 A N 0.477 123.321 122.820 0.039 0.000 1.930 266 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 266 A C 2.679 180.290 177.584 0.043 0.000 1.175 266 A CA 1.352 53.400 52.037 0.018 0.000 0.627 266 A CB -1.228 17.768 19.000 -0.006 0.000 0.815 266 A HN 0.630 nan 8.150 nan 0.000 0.443 267 C N -0.797 118.567 119.300 0.106 0.000 2.440 267 C HA -0.061 4.399 4.460 -0.001 0.000 0.278 267 C C 2.659 177.728 174.990 0.132 0.000 1.295 267 C CA 1.108 60.234 59.018 0.181 0.000 1.738 267 C CB -0.904 27.005 27.740 0.281 0.000 1.987 267 C HN 0.684 nan 8.230 nan 0.000 0.492 268 E N 1.034 121.297 120.200 0.105 0.000 2.110 268 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 268 E C 2.375 178.998 176.600 0.039 0.000 0.988 268 E CA 1.052 57.504 56.400 0.087 0.000 0.804 268 E CB -0.320 29.428 29.700 0.080 0.000 0.745 268 E HN 0.577 nan 8.360 nan 0.000 0.458 269 R N -0.192 120.321 120.500 0.022 0.000 2.073 269 R HA -0.047 4.293 4.340 -0.001 0.000 0.229 269 R C 2.328 178.610 176.300 -0.030 0.000 1.120 269 R CA 1.124 57.219 56.100 -0.008 0.000 0.967 269 R CB -0.192 30.101 30.300 -0.012 0.000 0.862 269 R HN 0.132 nan 8.270 nan 0.000 0.436 270 A N 1.395 124.202 122.820 -0.022 0.000 1.902 270 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 270 A C 2.054 179.568 177.584 -0.116 0.000 1.181 270 A CA 1.623 53.635 52.037 -0.043 0.000 0.623 270 A CB -0.488 18.518 19.000 0.011 0.000 0.818 270 A HN 0.337 nan 8.150 nan 0.000 0.443 271 K N -0.314 120.005 120.400 -0.135 0.000 2.074 271 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 271 K C 2.243 178.695 176.600 -0.248 0.000 1.048 271 K CA 1.627 57.719 56.287 -0.325 0.000 0.926 271 K CB -0.190 32.231 32.500 -0.132 0.000 0.713 271 K HN 0.484 nan 8.250 nan 0.000 0.444 272 R N -0.411 120.018 120.500 -0.117 0.000 2.092 272 R HA -0.059 4.280 4.340 -0.001 0.000 0.231 272 R C 2.320 178.564 176.300 -0.093 0.000 1.119 272 R CA 1.752 57.800 56.100 -0.086 0.000 0.970 272 R CB -0.383 29.883 30.300 -0.056 0.000 0.864 272 R HN 0.236 nan 8.270 nan 0.000 0.440 273 T N 1.506 116.004 114.554 -0.093 0.000 2.788 273 T HA -0.079 4.271 4.350 -0.001 0.000 0.268 273 T C 1.511 176.157 174.700 -0.091 0.000 1.044 273 T CA 0.794 62.847 62.100 -0.078 0.000 1.139 273 T CB -0.089 68.739 68.868 -0.067 0.000 0.867 273 T HN -0.007 nan 8.240 nan 0.000 0.454 274 L N 1.315 122.452 121.223 -0.144 0.000 2.549 274 L HA 0.116 4.456 4.340 -0.001 0.000 0.229 274 L C 2.210 179.010 176.870 -0.115 0.000 1.158 274 L CA 1.109 55.855 54.840 -0.158 0.000 0.842 274 L CB -0.835 41.031 42.059 -0.323 0.000 0.952 274 L HN 0.134 nan 8.230 nan 0.000 0.452 275 S N -2.207 113.432 115.700 -0.101 0.000 2.593 275 S HA 0.081 4.551 4.470 -0.001 0.000 0.217 275 S C 1.723 176.298 174.600 -0.042 0.000 0.966 275 S CA 0.583 58.746 58.200 -0.062 0.000 0.914 275 S CB 0.269 63.437 63.200 -0.053 0.000 0.776 275 S HN 0.413 nan 8.310 nan 0.000 0.523 276 S N -0.145 115.529 115.700 -0.043 0.000 2.769 276 S HA 0.288 4.758 4.470 -0.001 0.000 0.258 276 S C 0.566 175.150 174.600 -0.026 0.000 1.080 276 S CA -0.367 57.815 58.200 -0.031 0.000 0.943 276 S CB 0.666 63.847 63.200 -0.030 0.000 0.893 276 S HN 0.255 nan 8.310 nan 0.000 0.490 277 S N 1.240 116.921 115.700 -0.032 0.000 2.739 277 S HA 0.443 4.912 4.470 -0.001 0.000 0.306 277 S C 0.930 175.519 174.600 -0.018 0.000 1.115 277 S CA -0.388 57.798 58.200 -0.024 0.000 0.985 277 S CB 1.563 64.748 63.200 -0.027 0.000 1.133 277 S HN 0.459 nan 8.310 nan 0.000 0.541 278 T N -1.660 112.889 114.554 -0.007 0.000 3.023 278 T HA 0.287 4.636 4.350 -0.001 0.000 0.253 278 T C 0.191 174.899 174.700 0.013 0.000 1.038 278 T CA -0.033 62.071 62.100 0.006 0.000 0.962 278 T CB 0.134 69.008 68.868 0.011 0.000 1.018 278 T HN 0.345 nan 8.240 nan 0.000 0.521 279 Q N 0.254 120.056 119.800 0.004 0.000 2.379 279 Q HA 0.741 5.081 4.340 -0.001 0.000 0.278 279 Q C -1.946 174.051 176.000 -0.004 0.000 1.068 279 Q CA -0.601 55.209 55.803 0.011 0.000 0.816 279 Q CB 2.769 31.514 28.738 0.011 0.000 1.387 279 Q HN 0.417 nan 8.270 nan 0.000 0.413 280 A N 1.432 124.254 122.820 0.003 0.000 2.486 280 A HA 0.749 5.069 4.320 -0.001 0.000 0.300 280 A C -0.968 176.601 177.584 -0.025 0.000 1.048 280 A CA -0.471 51.555 52.037 -0.019 0.000 0.696 280 A CB 1.711 20.694 19.000 -0.028 0.000 1.278 280 A HN 0.553 nan 8.150 nan 0.000 0.405 281 S N 1.255 116.917 115.700 -0.064 0.000 2.585 281 S HA 0.602 5.072 4.470 -0.001 0.000 0.277 281 S C -0.282 174.225 174.600 -0.155 0.000 1.241 281 S CA -0.347 57.786 58.200 -0.112 0.000 1.041 281 S CB 0.585 63.703 63.200 -0.136 0.000 0.987 281 S HN 0.487 nan 8.310 nan 0.000 0.512 282 I N 2.857 123.286 120.570 -0.236 0.000 2.437 282 I HA 0.299 4.468 4.170 -0.001 0.000 0.279 282 I C 0.057 175.972 176.117 -0.338 0.000 1.028 282 I CA -0.080 61.041 61.300 -0.299 0.000 1.142 282 I CB 1.152 38.844 38.000 -0.514 0.000 1.266 282 I HN 0.710 nan 8.210 nan 0.000 0.461 283 E N 8.190 128.209 120.200 -0.302 0.000 2.114 283 E HA 0.511 4.860 4.350 -0.001 0.000 0.266 283 E C -1.315 175.226 176.600 -0.098 0.000 0.896 283 E CA -0.422 55.726 56.400 -0.420 0.000 0.750 283 E CB 1.244 30.621 29.700 -0.538 0.000 1.121 283 E HN 0.519 nan 8.360 nan 0.000 0.413 284 I N 4.324 124.981 120.570 0.146 0.000 2.476 284 I HA 0.200 4.370 4.170 -0.001 0.000 0.281 284 I C -0.574 175.732 176.117 0.314 0.000 1.040 284 I CA -0.908 60.518 61.300 0.210 0.000 1.094 284 I CB 1.531 39.654 38.000 0.204 0.000 1.219 284 I HN 0.341 nan 8.210 nan 0.000 0.450 285 D N 4.964 125.510 120.400 0.243 0.000 2.390 285 D HA 0.094 4.734 4.640 -0.001 0.000 0.249 285 D C 0.414 176.786 176.300 0.119 0.000 1.144 285 D CA 0.457 54.569 54.000 0.186 0.000 0.880 285 D CB 1.214 42.097 40.800 0.139 0.000 1.182 285 D HN 0.547 nan 8.370 nan 0.000 0.451 286 S N 1.130 116.885 115.700 0.091 0.000 3.484 286 S HA -0.178 4.292 4.470 -0.001 0.000 0.384 286 S C 1.137 175.779 174.600 0.070 0.000 0.932 286 S CA -0.163 58.074 58.200 0.062 0.000 1.293 286 S CB -0.733 62.486 63.200 0.032 0.000 0.919 286 S HN 0.524 nan 8.310 nan 0.000 0.540 287 L N 0.219 121.502 121.223 0.100 0.000 2.044 287 L HA 0.139 4.478 4.340 -0.001 0.000 0.205 287 L C 0.620 177.508 176.870 0.031 0.000 1.075 287 L CA 2.032 56.894 54.840 0.037 0.000 0.747 287 L CB -0.039 42.014 42.059 -0.010 0.000 0.903 287 L HN 0.701 nan 8.230 nan 0.000 0.435 288 Y N 1.054 121.277 120.300 -0.129 0.000 2.346 288 Y HA 0.327 4.876 4.550 -0.001 0.000 0.332 288 Y C 0.512 176.411 175.900 -0.002 0.000 0.985 288 Y CA -1.187 56.848 58.100 -0.108 0.000 1.112 288 Y CB 0.850 39.187 38.460 -0.205 0.000 1.170 288 Y HN 0.415 nan 8.280 nan 0.000 0.447 289 E N 2.515 122.500 120.200 -0.357 0.000 3.229 289 E HA -0.297 4.052 4.350 -0.001 0.000 0.354 289 E C 0.491 177.031 176.600 -0.101 0.000 1.487 289 E CA 1.356 57.591 56.400 -0.274 0.000 1.617 289 E CB -1.309 28.205 29.700 -0.309 0.000 1.768 289 E HN 0.872 nan 8.360 nan 0.000 0.497 290 G N 0.730 109.489 108.800 -0.067 0.000 3.502 290 G HA2 0.425 4.384 3.960 -0.001 0.000 0.267 290 G HA3 0.425 4.384 3.960 -0.001 0.000 0.267 290 G C 0.176 175.066 174.900 -0.017 0.000 1.090 290 G CA -0.253 44.827 45.100 -0.033 0.000 0.795 290 G HN 0.188 nan 8.290 nan 0.000 0.535 291 I N 1.843 122.421 120.570 0.013 0.000 2.396 291 I HA 0.169 4.339 4.170 -0.001 0.000 0.289 291 I C -0.620 175.555 176.117 0.097 0.000 1.056 291 I CA -0.666 60.639 61.300 0.008 0.000 1.365 291 I CB 1.041 39.035 38.000 -0.010 0.000 1.407 291 I HN -0.084 nan 8.210 nan 0.000 0.509 292 D N 6.081 126.498 120.400 0.028 0.000 2.304 292 D HA 0.148 4.788 4.640 -0.001 0.000 0.250 292 D C -0.634 175.821 176.300 0.258 0.000 1.107 292 D CA 0.032 54.067 54.000 0.057 0.000 0.885 292 D CB 1.602 42.250 40.800 -0.254 0.000 1.192 292 D HN 0.214 nan 8.370 nan 0.000 0.436 293 F N 3.894 123.995 119.950 0.253 0.000 2.293 293 F HA 0.215 4.741 4.527 -0.001 0.000 0.370 293 F C -1.365 174.707 175.800 0.453 0.000 1.090 293 F CA -0.970 57.251 58.000 0.367 0.000 1.133 293 F CB -0.037 39.167 39.000 0.340 0.000 1.360 293 F HN 0.112 nan 8.300 nan 0.000 0.489 294 Y N 3.712 123.968 120.300 -0.074 0.000 2.342 294 Y HA 0.565 5.115 4.550 -0.001 0.000 0.338 294 Y C 0.522 176.234 175.900 -0.313 0.000 0.965 294 Y CA -1.102 56.881 58.100 -0.196 0.000 1.159 294 Y CB 1.114 39.542 38.460 -0.054 0.000 1.157 294 Y HN 0.598 nan 8.280 nan 0.000 0.486 295 T N -1.414 112.955 114.554 -0.308 0.000 2.645 295 T HA 0.850 5.200 4.350 -0.001 0.000 0.300 295 T C -0.515 174.084 174.700 -0.167 0.000 1.210 295 T CA -0.942 61.011 62.100 -0.245 0.000 1.034 295 T CB 1.801 70.452 68.868 -0.363 0.000 1.537 295 T HN 0.438 nan 8.240 nan 0.000 0.492 296 S N -0.632 115.056 115.700 -0.020 0.000 2.625 296 S HA 0.823 5.293 4.470 -0.001 0.000 0.271 296 S C -1.466 173.252 174.600 0.197 0.000 1.161 296 S CA -0.939 57.286 58.200 0.041 0.000 0.820 296 S CB 1.702 64.914 63.200 0.020 0.000 1.137 296 S HN 1.200 nan 8.310 nan 0.000 0.470 297 I N 1.336 122.020 120.570 0.190 0.000 2.802 297 I HA 0.624 4.793 4.170 -0.001 0.000 0.298 297 I C -0.718 175.475 176.117 0.127 0.000 1.176 297 I CA -0.470 60.965 61.300 0.225 0.000 1.025 297 I CB 2.398 40.614 38.000 0.359 0.000 1.243 297 I HN 1.091 nan 8.210 nan 0.000 0.424 298 T N 2.327 116.944 114.554 0.105 0.000 2.934 298 T HA 0.371 4.720 4.350 -0.001 0.000 0.283 298 T C 0.941 175.704 174.700 0.105 0.000 1.005 298 T CA -0.601 61.546 62.100 0.078 0.000 1.041 298 T CB 1.842 70.745 68.868 0.058 0.000 1.042 298 T HN 0.800 nan 8.240 nan 0.000 0.505 299 R N 0.739 121.295 120.500 0.092 0.000 2.096 299 R HA -0.077 4.263 4.340 -0.001 0.000 0.235 299 R C 2.390 178.788 176.300 0.164 0.000 1.127 299 R CA 1.482 57.669 56.100 0.145 0.000 0.968 299 R CB -0.951 29.404 30.300 0.091 0.000 0.861 299 R HN 0.839 nan 8.270 nan 0.000 0.440 300 A N 1.245 124.118 122.820 0.088 0.000 1.883 300 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 300 A C 2.220 179.816 177.584 0.021 0.000 1.186 300 A CA 1.210 53.277 52.037 0.049 0.000 0.624 300 A CB -0.562 18.454 19.000 0.028 0.000 0.822 300 A HN 0.204 nan 8.150 nan 0.000 0.444 301 R N -1.450 119.061 120.500 0.018 0.000 2.075 301 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 301 R C 1.929 178.179 176.300 -0.084 0.000 1.126 301 R CA 1.567 57.631 56.100 -0.060 0.000 0.963 301 R CB -0.891 29.364 30.300 -0.074 0.000 0.858 301 R HN 0.581 nan 8.270 nan 0.000 0.435 302 F N 2.099 121.989 119.950 -0.100 0.000 2.126 302 F HA -0.175 4.351 4.527 -0.001 0.000 0.299 302 F C 1.837 177.584 175.800 -0.089 0.000 1.096 302 F CA 1.735 59.685 58.000 -0.083 0.000 1.255 302 F CB -0.097 38.906 39.000 0.005 0.000 0.997 302 F HN 0.076 nan 8.300 nan 0.000 0.479 303 E N -0.337 119.799 120.200 -0.107 0.000 2.150 303 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 303 E C 2.006 178.429 176.600 -0.294 0.000 0.985 303 E CA 1.178 57.493 56.400 -0.142 0.000 0.814 303 E CB -0.203 29.544 29.700 0.079 0.000 0.752 303 E HN 0.447 nan 8.360 nan 0.000 0.466 304 E N 1.172 121.238 120.200 -0.223 0.000 2.077 304 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 304 E C 1.898 178.315 176.600 -0.306 0.000 0.989 304 E CA 0.944 57.214 56.400 -0.216 0.000 0.800 304 E CB -0.143 29.462 29.700 -0.160 0.000 0.746 304 E HN 0.193 nan 8.360 nan 0.000 0.452 305 L N -0.028 120.964 121.223 -0.385 0.000 2.131 305 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 305 L C 1.022 177.604 176.870 -0.479 0.000 1.092 305 L CA 1.421 56.023 54.840 -0.396 0.000 0.759 305 L CB -0.294 41.527 42.059 -0.397 0.000 0.903 305 L HN 0.153 nan 8.230 nan 0.000 0.435 306 N N -0.936 117.298 118.700 -0.776 0.000 2.234 306 N HA 0.219 4.959 4.740 -0.001 0.000 0.227 306 N C 1.438 176.334 175.510 -1.024 0.000 1.151 306 N CA 0.458 52.891 53.050 -1.029 0.000 0.865 306 N CB 0.543 37.971 38.487 -1.765 0.000 1.066 306 N HN 0.118 nan 8.380 nan 0.000 0.515 307 A N 2.115 124.574 122.820 -0.602 0.000 1.870 307 A HA -0.329 3.991 4.320 -0.001 0.000 0.219 307 A C 1.946 179.400 177.584 -0.217 0.000 1.224 307 A CA 2.343 54.183 52.037 -0.329 0.000 0.650 307 A CB -0.771 18.112 19.000 -0.195 0.000 0.836 307 A HN 0.542 nan 8.150 nan 0.000 0.454 308 D N -0.461 119.830 120.400 -0.182 0.000 2.149 308 D HA -0.161 4.479 4.640 -0.001 0.000 0.198 308 D C 1.781 178.038 176.300 -0.071 0.000 0.990 308 D CA 1.522 55.464 54.000 -0.097 0.000 0.839 308 D CB -0.590 40.162 40.800 -0.080 0.000 0.948 308 D HN 0.292 nan 8.370 nan 0.000 0.460 309 L N -0.060 121.082 121.223 -0.136 0.000 1.994 309 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 309 L C 2.553 179.482 176.870 0.098 0.000 1.071 309 L CA 1.213 56.041 54.840 -0.020 0.000 0.745 309 L CB -1.110 40.948 42.059 -0.001 0.000 0.892 309 L HN -0.060 nan 8.230 nan 0.000 0.431 310 F N -0.115 119.755 119.950 -0.134 0.000 2.095 310 F HA -0.189 4.338 4.527 -0.001 0.000 0.298 310 F C 2.781 178.538 175.800 -0.072 0.000 1.104 310 F CA 1.282 59.189 58.000 -0.154 0.000 1.232 310 F CB -1.146 37.718 39.000 -0.226 0.000 0.987 310 F HN 0.109 nan 8.300 nan 0.000 0.475 311 R N 0.267 120.849 120.500 0.137 0.000 2.091 311 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 311 R C 2.449 178.786 176.300 0.061 0.000 1.136 311 R CA 1.468 57.612 56.100 0.074 0.000 0.959 311 R CB -0.929 29.393 30.300 0.037 0.000 0.856 311 R HN 0.346 nan 8.270 nan 0.000 0.437 312 G N -1.072 107.763 108.800 0.059 0.000 2.498 312 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.219 312 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.219 312 G C 1.221 176.178 174.900 0.096 0.000 1.119 312 G CA 1.049 46.188 45.100 0.065 0.000 0.766 312 G HN 0.324 nan 8.290 nan 0.000 0.552 313 T N 0.982 115.587 114.554 0.084 0.000 2.803 313 T HA -0.057 4.292 4.350 -0.001 0.000 0.269 313 T C 2.338 177.196 174.700 0.264 0.000 1.052 313 T CA 0.767 62.926 62.100 0.098 0.000 1.136 313 T CB -0.158 68.741 68.868 0.051 0.000 0.864 313 T HN 0.255 nan 8.240 nan 0.000 0.467 314 L N 0.428 121.706 121.223 0.092 0.000 2.217 314 L HA -0.043 4.296 4.340 -0.001 0.000 0.211 314 L C 2.448 179.266 176.870 -0.087 0.000 1.107 314 L CA 0.832 55.613 54.840 -0.098 0.000 0.783 314 L CB -0.486 41.425 42.059 -0.247 0.000 0.919 314 L HN 0.196 nan 8.230 nan 0.000 0.442 315 D N 0.635 121.050 120.400 0.025 0.000 2.106 315 D HA -0.162 4.477 4.640 -0.001 0.000 0.191 315 D C -0.373 175.957 176.300 0.050 0.000 0.997 315 D CA 1.604 55.626 54.000 0.037 0.000 0.834 315 D CB -1.300 39.537 40.800 0.061 0.000 0.956 315 D HN 0.281 nan 8.370 nan 0.000 0.448 316 P HA -0.073 nan 4.420 nan 0.000 0.220 316 P C 1.781 179.100 177.300 0.032 0.000 1.148 316 P CA 0.537 63.669 63.100 0.053 0.000 0.803 316 P CB 0.145 31.870 31.700 0.042 0.000 0.782 317 V N -0.003 119.951 119.914 0.066 0.000 2.270 317 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 317 V C 2.320 178.436 176.094 0.037 0.000 1.043 317 V CA 1.752 64.090 62.300 0.062 0.000 1.014 317 V CB -1.053 30.758 31.823 -0.020 0.000 0.645 317 V HN 0.157 nan 8.190 nan 0.000 0.447 318 E N 0.113 120.295 120.200 -0.030 0.000 2.058 318 E HA -0.315 4.035 4.350 -0.001 0.000 0.194 318 E C 2.308 178.955 176.600 0.078 0.000 0.997 318 E CA 1.771 58.215 56.400 0.073 0.000 0.801 318 E CB -0.183 29.559 29.700 0.071 0.000 0.746 318 E HN 0.527 nan 8.360 nan 0.000 0.450 319 K N 0.641 121.070 120.400 0.049 0.000 2.063 319 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 319 K C 2.109 178.737 176.600 0.047 0.000 1.048 319 K CA 1.275 57.587 56.287 0.042 0.000 0.928 319 K CB -0.138 32.377 32.500 0.024 0.000 0.713 319 K HN 0.083 nan 8.250 nan 0.000 0.442 320 A N 1.441 124.292 122.820 0.052 0.000 1.865 320 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 320 A C 2.045 179.682 177.584 0.090 0.000 1.191 320 A CA 1.364 53.438 52.037 0.062 0.000 0.623 320 A CB -0.668 18.375 19.000 0.072 0.000 0.826 320 A HN 0.291 nan 8.150 nan 0.000 0.444 321 L N -0.371 120.927 121.223 0.124 0.000 1.989 321 L HA -0.170 4.170 4.340 -0.001 0.000 0.211 321 L C 2.573 179.500 176.870 0.095 0.000 1.071 321 L CA 2.250 57.172 54.840 0.137 0.000 0.749 321 L CB -1.437 40.726 42.059 0.172 0.000 0.890 321 L HN 0.523 nan 8.230 nan 0.000 0.431 322 R N -0.233 120.315 120.500 0.081 0.000 2.083 322 R HA -0.198 4.142 4.340 -0.001 0.000 0.237 322 R C 1.875 178.205 176.300 0.050 0.000 1.137 322 R CA 1.936 58.072 56.100 0.060 0.000 0.951 322 R CB -0.077 30.254 30.300 0.052 0.000 0.851 322 R HN 0.358 nan 8.270 nan 0.000 0.434 323 D N -0.170 120.258 120.400 0.047 0.000 2.178 323 D HA -0.099 4.541 4.640 -0.001 0.000 0.202 323 D C 1.548 177.873 176.300 0.043 0.000 0.974 323 D CA 1.390 55.414 54.000 0.039 0.000 0.841 323 D CB -0.137 40.683 40.800 0.033 0.000 0.953 323 D HN 0.382 nan 8.370 nan 0.000 0.478 324 A N 0.255 123.107 122.820 0.053 0.000 2.067 324 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 324 A C 0.685 178.300 177.584 0.051 0.000 1.156 324 A CA 0.534 52.603 52.037 0.054 0.000 0.683 324 A CB -0.194 18.846 19.000 0.067 0.000 0.808 324 A HN 0.202 nan 8.150 nan 0.000 0.455 325 K N -1.414 119.017 120.400 0.052 0.000 3.203 325 K HA -0.119 4.201 4.320 -0.001 0.000 0.270 325 K C -1.054 175.579 176.600 0.054 0.000 1.132 325 K CA 0.602 56.917 56.287 0.047 0.000 0.794 325 K CB -2.118 30.405 32.500 0.037 0.000 1.270 325 K HN 0.507 nan 8.250 nan 0.000 0.491 326 L N -0.569 120.696 121.223 0.069 0.000 2.327 326 L HA 0.514 4.853 4.340 -0.001 0.000 0.258 326 L C 0.135 177.054 176.870 0.083 0.000 1.024 326 L CA -1.098 53.791 54.840 0.082 0.000 0.825 326 L CB 1.782 43.905 42.059 0.107 0.000 1.386 326 L HN 0.091 nan 8.230 nan 0.000 0.417 327 D N 0.060 120.506 120.400 0.077 0.000 2.326 327 D HA 0.222 4.862 4.640 -0.001 0.000 0.248 327 D C 0.372 176.724 176.300 0.086 0.000 1.001 327 D CA -0.473 53.559 54.000 0.053 0.000 0.961 327 D CB 2.094 42.908 40.800 0.023 0.000 1.183 327 D HN 0.465 nan 8.370 nan 0.000 0.502 328 K N -0.113 120.302 120.400 0.024 0.000 2.113 328 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 328 K C 1.965 178.673 176.600 0.180 0.000 1.047 328 K CA 1.665 57.990 56.287 0.063 0.000 0.928 328 K CB -0.138 32.199 32.500 -0.272 0.000 0.716 328 K HN 0.381 nan 8.250 nan 0.000 0.446 329 S N 1.160 116.901 115.700 0.068 0.000 2.447 329 S HA -0.156 4.313 4.470 -0.001 0.000 0.233 329 S C 1.824 176.454 174.600 0.049 0.000 1.006 329 S CA 0.794 59.023 58.200 0.049 0.000 0.957 329 S CB -0.170 63.030 63.200 -0.000 0.000 0.773 329 S HN 0.318 nan 8.310 nan 0.000 0.507 330 Q N 0.674 120.527 119.800 0.088 0.000 2.435 330 Q HA 0.213 4.553 4.340 -0.001 0.000 0.207 330 Q C 0.370 176.508 176.000 0.230 0.000 0.956 330 Q CA 0.227 56.097 55.803 0.113 0.000 0.917 330 Q CB -0.367 28.442 28.738 0.118 0.000 0.997 330 Q HN 0.854 nan 8.270 nan 0.000 0.497 331 I N -2.068 118.640 120.570 0.229 0.000 2.352 331 I HA 0.059 4.228 4.170 -0.001 0.000 0.290 331 I C 0.673 176.922 176.117 0.219 0.000 1.036 331 I CA 0.033 61.485 61.300 0.252 0.000 1.336 331 I CB 0.735 38.840 38.000 0.176 0.000 1.407 331 I HN 0.027 nan 8.210 nan 0.000 0.497 332 H N 3.689 122.743 119.070 -0.028 0.000 2.384 332 H HA 0.198 4.754 4.556 -0.000 0.000 0.300 332 H C -0.349 174.930 175.328 -0.082 0.000 1.057 332 H CA 0.435 56.456 56.048 -0.045 0.000 1.370 332 H CB 0.280 30.020 29.762 -0.038 0.000 1.417 332 H HN 0.652 nan 8.280 nan 0.000 0.527 333 D N 0.285 120.704 120.400 0.031 0.000 2.738 333 D HA 0.390 5.030 4.640 -0.001 0.000 0.237 333 D C -0.879 175.340 176.300 -0.136 0.000 1.123 333 D CA -0.426 53.532 54.000 -0.071 0.000 0.856 333 D CB 2.622 43.385 40.800 -0.062 0.000 1.552 333 D HN 0.054 nan 8.370 nan 0.000 0.480 334 I N 2.014 122.464 120.570 -0.199 0.000 2.390 334 I HA 0.310 4.480 4.170 -0.001 0.000 0.283 334 I C -0.853 175.159 176.117 -0.174 0.000 1.016 334 I CA -0.899 60.265 61.300 -0.226 0.000 1.151 334 I CB 1.447 39.230 38.000 -0.361 0.000 1.293 334 I HN 0.036 nan 8.210 nan 0.000 0.458 335 V N 7.153 127.014 119.914 -0.088 0.000 2.394 335 V HA 0.376 4.496 4.120 -0.001 0.000 0.282 335 V C 0.240 176.377 176.094 0.071 0.000 1.031 335 V CA -0.584 61.683 62.300 -0.054 0.000 0.881 335 V CB 1.821 33.668 31.823 0.040 0.000 0.982 335 V HN 0.492 nan 8.190 nan 0.000 0.451 336 L N 5.727 126.998 121.223 0.079 0.000 2.290 336 L HA 0.594 4.934 4.340 -0.001 0.000 0.284 336 L C -0.532 176.450 176.870 0.186 0.000 1.078 336 L CA -0.316 54.623 54.840 0.165 0.000 0.815 336 L CB 1.454 43.580 42.059 0.111 0.000 1.162 336 L HN 0.398 nan 8.230 nan 0.000 0.435 337 V N 1.367 121.402 119.914 0.201 0.000 2.876 337 V HA 0.905 5.024 4.120 -0.001 0.000 0.312 337 V C 0.174 176.346 176.094 0.130 0.000 1.085 337 V CA -0.637 61.748 62.300 0.142 0.000 0.945 337 V CB 1.668 33.558 31.823 0.112 0.000 1.017 337 V HN 0.982 nan 8.190 nan 0.000 0.428 338 G N 2.162 111.017 108.800 0.092 0.000 2.895 338 G HA2 0.214 4.173 3.960 -0.001 0.000 0.686 338 G HA3 0.214 4.173 3.960 -0.001 0.000 0.686 338 G C 0.678 175.621 174.900 0.073 0.000 1.108 338 G CA -0.078 45.070 45.100 0.081 0.000 0.761 338 G HN 1.490 nan 8.290 nan 0.000 0.611 339 G N 0.253 109.075 108.800 0.038 0.000 2.475 339 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.220 339 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.220 339 G C 1.998 176.933 174.900 0.058 0.000 1.125 339 G CA 2.007 47.112 45.100 0.009 0.000 0.755 339 G HN 1.364 nan 8.290 nan 0.000 0.565 340 S N 0.207 115.972 115.700 0.109 0.000 2.481 340 S HA -0.075 4.394 4.470 -0.001 0.000 0.231 340 S C 2.440 177.132 174.600 0.154 0.000 0.996 340 S CA 1.427 59.735 58.200 0.180 0.000 0.942 340 S CB -0.233 63.126 63.200 0.264 0.000 0.768 340 S HN 0.704 nan 8.310 nan 0.000 0.520 341 T N -0.116 114.527 114.554 0.148 0.000 3.215 341 T HA 0.135 4.484 4.350 -0.001 0.000 0.254 341 T C 1.266 176.007 174.700 0.068 0.000 1.149 341 T CA 0.193 62.386 62.100 0.155 0.000 1.042 341 T CB -0.235 68.776 68.868 0.237 0.000 0.966 341 T HN 0.276 nan 8.240 nan 0.000 0.534 342 R N 0.191 120.719 120.500 0.047 0.000 2.297 342 R HA 0.330 4.670 4.340 -0.001 0.000 0.197 342 R C 0.328 176.620 176.300 -0.012 0.000 0.943 342 R CA 0.061 56.169 56.100 0.013 0.000 1.038 342 R CB -0.101 30.203 30.300 0.006 0.000 0.957 342 R HN 0.465 nan 8.270 nan 0.000 0.484 343 I N 2.547 123.101 120.570 -0.026 0.000 2.517 343 I HA 0.023 4.192 4.170 -0.001 0.000 0.285 343 I C -1.510 174.538 176.117 -0.115 0.000 1.106 343 I CA -1.813 59.442 61.300 -0.075 0.000 1.402 343 I CB 1.117 39.024 38.000 -0.156 0.000 1.399 343 I HN -0.213 nan 8.210 nan 0.000 0.535 344 P HA -0.238 nan 4.420 nan 0.000 0.215 344 P C 1.535 178.775 177.300 -0.101 0.000 1.163 344 P CA 1.276 64.337 63.100 -0.066 0.000 0.894 344 P CB 0.198 31.880 31.700 -0.030 0.000 0.791 345 K N -0.189 120.129 120.400 -0.136 0.000 2.103 345 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 345 K C 1.929 178.385 176.600 -0.239 0.000 1.048 345 K CA 1.401 57.592 56.287 -0.160 0.000 0.930 345 K CB -1.012 31.404 32.500 -0.140 0.000 0.716 345 K HN 0.079 nan 8.250 nan 0.000 0.444 346 I N 0.266 120.611 120.570 -0.374 0.000 2.439 346 I HA -0.247 3.922 4.170 -0.001 0.000 0.251 346 I C 2.222 178.229 176.117 -0.183 0.000 1.139 346 I CA 1.073 62.193 61.300 -0.301 0.000 1.438 346 I CB -0.247 37.572 38.000 -0.302 0.000 1.085 346 I HN 0.301 nan 8.210 nan 0.000 0.427 347 Q N 0.726 120.438 119.800 -0.146 0.000 2.119 347 Q HA -0.230 4.109 4.340 -0.001 0.000 0.201 347 Q C 2.214 178.162 176.000 -0.087 0.000 0.972 347 Q CA 1.339 57.074 55.803 -0.113 0.000 0.847 347 Q CB -0.080 28.612 28.738 -0.077 0.000 0.903 347 Q HN 0.399 nan 8.270 nan 0.000 0.433 348 K N 0.713 121.070 120.400 -0.072 0.000 2.002 348 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 348 K C 2.019 178.607 176.600 -0.020 0.000 1.048 348 K CA 0.936 57.200 56.287 -0.038 0.000 0.930 348 K CB -0.125 32.356 32.500 -0.032 0.000 0.714 348 K HN 0.062 nan 8.250 nan 0.000 0.438 349 L N 1.587 122.789 121.223 -0.034 0.000 2.081 349 L HA -0.161 4.179 4.340 -0.001 0.000 0.212 349 L C 2.098 178.985 176.870 0.028 0.000 1.080 349 L CA 1.448 56.286 54.840 -0.002 0.000 0.754 349 L CB -0.391 41.656 42.059 -0.021 0.000 0.893 349 L HN 0.325 nan 8.230 nan 0.000 0.433 350 L N -1.658 119.545 121.223 -0.034 0.000 2.095 350 L HA -0.196 4.144 4.340 -0.001 0.000 0.204 350 L C 2.482 179.463 176.870 0.184 0.000 1.080 350 L CA 1.167 56.009 54.840 0.002 0.000 0.759 350 L CB -0.074 41.821 42.059 -0.272 0.000 0.914 350 L HN 0.410 nan 8.230 nan 0.000 0.439 351 Q N -0.169 119.680 119.800 0.082 0.000 2.046 351 Q HA -0.242 4.098 4.340 -0.001 0.000 0.200 351 Q C 1.676 177.747 176.000 0.118 0.000 0.975 351 Q CA 2.044 57.906 55.803 0.098 0.000 0.836 351 Q CB 0.168 28.920 28.738 0.024 0.000 0.896 351 Q HN 0.425 nan 8.270 nan 0.000 0.428 352 D N -0.219 120.231 120.400 0.083 0.000 2.123 352 D HA -0.185 4.454 4.640 -0.001 0.000 0.196 352 D C 1.444 177.778 176.300 0.057 0.000 0.992 352 D CA 0.912 54.946 54.000 0.057 0.000 0.833 352 D CB -0.330 40.499 40.800 0.049 0.000 0.954 352 D HN 0.244 nan 8.370 nan 0.000 0.455 353 F N 0.049 119.978 119.950 -0.036 0.000 2.171 353 F HA -0.106 4.421 4.527 -0.001 0.000 0.300 353 F C 1.358 177.009 175.800 -0.247 0.000 1.090 353 F CA 1.001 58.918 58.000 -0.138 0.000 1.293 353 F CB -0.172 38.733 39.000 -0.157 0.000 1.013 353 F HN -0.170 nan 8.300 nan 0.000 0.486 354 F N 1.676 121.636 119.950 0.018 0.000 2.777 354 F HA 0.203 4.730 4.527 -0.001 0.000 0.291 354 F C 0.534 176.282 175.800 -0.086 0.000 1.187 354 F CA -0.175 57.789 58.000 -0.059 0.000 1.406 354 F CB -1.562 37.462 39.000 0.040 0.000 0.982 354 F HN -0.012 nan 8.300 nan 0.000 0.509 355 N N 0.695 119.370 118.700 -0.041 0.000 2.702 355 N HA -0.250 4.489 4.740 -0.001 0.000 0.255 355 N C 1.222 176.736 175.510 0.007 0.000 0.983 355 N CA 0.447 53.474 53.050 -0.039 0.000 0.768 355 N CB -1.036 37.403 38.487 -0.080 0.000 0.918 355 N HN 0.661 nan 8.380 nan 0.000 0.540 356 G N -0.813 108.006 108.800 0.032 0.000 2.195 356 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.246 356 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.246 356 G C 0.160 175.074 174.900 0.023 0.000 0.984 356 G CA 0.383 45.496 45.100 0.021 0.000 0.633 356 G HN 0.598 nan 8.290 nan 0.000 0.525 357 K N 1.718 122.148 120.400 0.051 0.000 2.527 357 K HA 0.187 4.506 4.320 -0.001 0.000 0.278 357 K C 1.053 177.641 176.600 -0.020 0.000 0.981 357 K CA 0.385 56.682 56.287 0.017 0.000 1.009 357 K CB 0.264 32.783 32.500 0.031 0.000 0.895 357 K HN 0.513 nan 8.250 nan 0.000 0.493 358 E N 4.728 124.900 120.200 -0.047 0.000 2.338 358 E HA 0.027 4.377 4.350 -0.001 0.000 0.272 358 E C -0.883 175.655 176.600 -0.103 0.000 1.029 358 E CA -0.520 55.842 56.400 -0.064 0.000 0.872 358 E CB 0.730 30.394 29.700 -0.059 0.000 1.015 358 E HN 0.228 nan 8.360 nan 0.000 0.417 359 L N 3.636 124.796 121.223 -0.104 0.000 2.305 359 L HA 0.212 4.551 4.340 -0.001 0.000 0.281 359 L C 0.536 177.307 176.870 -0.166 0.000 1.085 359 L CA -0.435 54.323 54.840 -0.136 0.000 0.813 359 L CB 0.649 42.643 42.059 -0.109 0.000 1.157 359 L HN 0.538 nan 8.230 nan 0.000 0.436 360 N N 4.798 123.348 118.700 -0.249 0.000 2.420 360 N HA 0.148 4.888 4.740 -0.001 0.000 0.262 360 N C 0.209 175.542 175.510 -0.295 0.000 1.144 360 N CA 0.103 52.895 53.050 -0.430 0.000 0.952 360 N CB 0.781 38.811 38.487 -0.760 0.000 1.081 360 N HN 0.576 nan 8.380 nan 0.000 0.480 361 K N -0.660 119.661 120.400 -0.132 0.000 2.887 361 K HA 0.073 4.393 4.320 -0.001 0.000 0.165 361 K C 0.323 176.984 176.600 0.102 0.000 1.121 361 K CA -0.298 56.016 56.287 0.045 0.000 1.128 361 K CB -0.490 32.013 32.500 0.005 0.000 0.763 361 K HN 0.259 nan 8.250 nan 0.000 0.422 362 S N 0.358 116.155 115.700 0.161 0.000 2.461 362 S HA 0.149 4.619 4.470 -0.001 0.000 0.228 362 S C 0.922 175.570 174.600 0.079 0.000 1.005 362 S CA -0.011 58.256 58.200 0.113 0.000 0.942 362 S CB -0.452 62.817 63.200 0.115 0.000 0.776 362 S HN 0.352 nan 8.310 nan 0.000 0.514 363 I N 3.032 123.654 120.570 0.087 0.000 2.331 363 I HA 0.212 4.381 4.170 -0.001 0.000 0.292 363 I C -0.351 175.765 176.117 -0.002 0.000 0.998 363 I CA -0.764 60.484 61.300 -0.088 0.000 1.267 363 I CB 0.628 38.341 38.000 -0.477 0.000 1.386 363 I HN 0.027 nan 8.210 nan 0.000 0.476 364 N N 8.364 127.066 118.700 0.003 0.000 2.301 364 N HA -0.061 4.679 4.740 -0.001 0.000 0.267 364 N C -1.655 173.868 175.510 0.021 0.000 1.304 364 N CA -0.586 52.473 53.050 0.015 0.000 0.851 364 N CB 0.651 39.140 38.487 0.004 0.000 1.070 364 N HN 0.357 nan 8.380 nan 0.000 0.483 365 P HA -0.147 nan 4.420 nan 0.000 0.217 365 P C 0.491 177.818 177.300 0.044 0.000 1.148 365 P CA 1.198 64.337 63.100 0.066 0.000 0.828 365 P CB 0.205 31.956 31.700 0.084 0.000 0.783 366 D N -1.037 119.373 120.400 0.017 0.000 2.355 366 D HA -0.094 4.545 4.640 -0.001 0.000 0.218 366 D C 1.157 177.460 176.300 0.006 0.000 1.004 366 D CA 0.718 54.718 54.000 0.000 0.000 0.880 366 D CB -0.783 39.985 40.800 -0.053 0.000 0.911 366 D HN 0.278 nan 8.370 nan 0.000 0.528 367 E N -0.211 119.997 120.200 0.014 0.000 2.511 367 E HA 0.331 4.680 4.350 -0.001 0.000 0.209 367 E C 1.745 178.379 176.600 0.057 0.000 0.986 367 E CA 0.196 56.615 56.400 0.033 0.000 0.974 367 E CB 0.547 30.270 29.700 0.040 0.000 1.030 367 E HN 0.254 nan 8.360 nan 0.000 0.490 368 A N 1.266 124.095 122.820 0.016 0.000 1.883 368 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 368 A C 2.413 180.006 177.584 0.015 0.000 1.186 368 A CA 1.367 53.384 52.037 -0.033 0.000 0.624 368 A CB -0.706 18.278 19.000 -0.027 0.000 0.822 368 A HN 0.115 nan 8.150 nan 0.000 0.444 369 V N -0.144 119.783 119.914 0.022 0.000 2.295 369 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 369 V C 3.049 179.156 176.094 0.022 0.000 1.049 369 V CA 1.982 64.288 62.300 0.010 0.000 1.024 369 V CB -1.393 30.425 31.823 -0.007 0.000 0.648 369 V HN 0.625 nan 8.190 nan 0.000 0.447 370 A N -0.941 121.899 122.820 0.033 0.000 1.902 370 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 370 A C 2.175 179.785 177.584 0.045 0.000 1.181 370 A CA 2.057 54.107 52.037 0.023 0.000 0.623 370 A CB -0.810 18.198 19.000 0.014 0.000 0.818 370 A HN 0.592 nan 8.150 nan 0.000 0.443 371 Y N 0.785 121.052 120.300 -0.055 0.000 2.097 371 Y HA -0.154 4.396 4.550 -0.001 0.000 0.282 371 Y C 2.552 178.425 175.900 -0.046 0.000 1.152 371 Y CA 1.607 59.673 58.100 -0.057 0.000 1.136 371 Y CB -0.845 37.553 38.460 -0.103 0.000 0.975 371 Y HN 0.237 nan 8.280 nan 0.000 0.498 372 G N -0.863 108.062 108.800 0.209 0.000 2.408 372 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 372 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 372 G C 1.811 176.728 174.900 0.028 0.000 1.150 372 G CA 0.845 46.011 45.100 0.110 0.000 0.776 372 G HN 0.594 nan 8.290 nan 0.000 0.542 373 A N 1.151 123.974 122.820 0.004 0.000 1.930 373 A HA 0.316 4.636 4.320 -0.001 0.000 0.217 373 A C 2.789 180.355 177.584 -0.030 0.000 1.175 373 A CA 2.069 54.089 52.037 -0.028 0.000 0.627 373 A CB -0.681 18.301 19.000 -0.030 0.000 0.815 373 A HN 0.698 nan 8.150 nan 0.000 0.443 374 A N -0.431 122.375 122.820 -0.023 0.000 1.902 374 A HA 0.006 4.326 4.320 -0.001 0.000 0.217 374 A C 2.225 179.798 177.584 -0.020 0.000 1.181 374 A CA 1.774 53.798 52.037 -0.021 0.000 0.623 374 A CB -0.942 18.028 19.000 -0.050 0.000 0.818 374 A HN 0.378 nan 8.150 nan 0.000 0.443 375 V N -0.286 119.611 119.914 -0.030 0.000 2.255 375 V HA -0.303 3.816 4.120 -0.001 0.000 0.247 375 V C 2.735 178.706 176.094 -0.205 0.000 1.051 375 V CA 2.392 64.603 62.300 -0.149 0.000 1.018 375 V CB -0.850 30.951 31.823 -0.037 0.000 0.641 375 V HN 0.651 nan 8.190 nan 0.000 0.445 376 Q N 0.075 119.809 119.800 -0.110 0.000 2.170 376 Q HA -0.131 4.209 4.340 -0.001 0.000 0.203 376 Q C 2.127 178.068 176.000 -0.098 0.000 0.976 376 Q CA 1.930 57.672 55.803 -0.101 0.000 0.858 376 Q CB -0.603 28.088 28.738 -0.079 0.000 0.907 376 Q HN 0.642 nan 8.270 nan 0.000 0.433 377 A N 0.058 122.830 122.820 -0.081 0.000 1.877 377 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 377 A C 2.275 179.816 177.584 -0.072 0.000 1.186 377 A CA 1.861 53.863 52.037 -0.059 0.000 0.620 377 A CB -1.211 17.768 19.000 -0.034 0.000 0.822 377 A HN 0.480 nan 8.150 nan 0.000 0.443 378 A N -0.096 122.659 122.820 -0.109 0.000 1.940 378 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 378 A C 2.131 179.622 177.584 -0.155 0.000 1.176 378 A CA 1.596 53.553 52.037 -0.133 0.000 0.631 378 A CB -0.639 18.191 19.000 -0.284 0.000 0.814 378 A HN 0.523 nan 8.150 nan 0.000 0.446 379 I N -0.850 119.605 120.570 -0.191 0.000 2.113 379 I HA -0.230 3.939 4.170 -0.001 0.000 0.238 379 I C 2.175 178.244 176.117 -0.080 0.000 1.070 379 I CA 0.912 62.128 61.300 -0.139 0.000 1.332 379 I CB -0.389 37.534 38.000 -0.129 0.000 1.044 379 I HN 0.200 nan 8.210 nan 0.000 0.402 380 L N 0.381 121.562 121.223 -0.069 0.000 2.127 380 L HA -0.196 4.144 4.340 -0.001 0.000 0.211 380 L C 2.555 179.404 176.870 -0.035 0.000 1.089 380 L CA 1.705 56.518 54.840 -0.045 0.000 0.757 380 L CB -1.162 40.872 42.059 -0.042 0.000 0.899 380 L HN 0.154 nan 8.230 nan 0.000 0.434 381 S N -0.983 114.695 115.700 -0.037 0.000 2.461 381 S HA 0.210 4.680 4.470 -0.001 0.000 0.228 381 S C 1.320 175.909 174.600 -0.019 0.000 1.005 381 S CA 0.676 58.862 58.200 -0.023 0.000 0.942 381 S CB -0.044 63.146 63.200 -0.016 0.000 0.776 381 S HN 0.602 nan 8.310 nan 0.000 0.514 382 G N 1.972 110.755 108.800 -0.028 0.000 2.325 382 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.248 382 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.248 382 G C -0.321 174.575 174.900 -0.007 0.000 1.108 382 G CA 0.069 45.158 45.100 -0.019 0.000 0.881 382 G HN 0.496 nan 8.290 nan 0.000 0.494 383 D N -0.614 119.779 120.400 -0.011 0.000 2.594 383 D HA 0.160 4.800 4.640 -0.001 0.000 0.256 383 D C 0.695 177.020 176.300 0.042 0.000 1.393 383 D CA 0.131 54.148 54.000 0.028 0.000 0.797 383 D CB 0.990 41.820 40.800 0.049 0.000 1.110 383 D HN 0.476 nan 8.370 nan 0.000 0.495 384 K N 0.000 120.376 120.400 -0.040 0.000 2.780 384 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 384 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 384 K CB 0.000 32.219 32.500 -0.469 0.000 1.064 384 K HN 0.000 nan 8.250 nan 0.000 0.543