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 3opw_1_A DATA FIRST_RESID 6 DATA SEQUENCE APSEIVGGVP VFKPTYEQFE DFYAYCKAIN KYGMKSGVVK VIPPKEWKDK DATA SEQUENCE LDLPYSAETL QKIKIKSPIQ QHISGNKGLF MVQNVEKNKT YNIIQWKDLS DATA SEQUENCE KDYVPPEDXX XXXXXXXXXX XXXXXXXXXX XXSSFNIDDF EQFRTEYTID DATA SEQUENCE LSDFQNTERL KFLEEYYWKT LNFTTPMYGA DTPGSIFPEG LNVWNVAKLP DATA SEQUENCE XXXXXXXXXX XXXXDSYLYA GLWKASFSWH LEDQDLYSIN YIHFGAPKQW DATA SEQUENCE YSIPQEDRFK FYKFMQEQFP EEAKNCPEFL RHKMFLASPK LLQENGIRCN DATA SEQUENCE EIVHHEGEFM ITYPYGYHAG FNYGYNLAES VNFALE 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.763 177.584 0.299 0.000 1.274 6 A CA 0.000 52.181 52.037 0.240 0.000 0.836 6 A CB 0.000 19.186 19.000 0.310 0.000 0.831 7 P HA 0.584 nan 4.420 nan 0.000 0.284 7 P C -0.408 176.825 177.300 -0.111 0.000 1.258 7 P CA -0.252 62.916 63.100 0.113 0.000 0.824 7 P CB 1.464 33.197 31.700 0.054 0.000 1.038 8 S N 1.657 117.028 115.700 -0.549 0.000 2.523 8 S HA 0.088 4.559 4.470 0.002 0.000 0.275 8 S C 1.220 175.443 174.600 -0.629 0.000 1.281 8 S CA -0.583 56.857 58.200 -1.266 0.000 1.050 8 S CB 0.792 63.314 63.200 -1.131 0.000 0.937 8 S HN 0.417 nan 8.310 nan 0.000 0.492 9 E N 2.303 122.152 120.200 -0.585 0.000 2.016 9 E HA 0.044 4.395 4.350 0.002 0.000 0.190 9 E C 0.848 177.317 176.600 -0.218 0.000 0.985 9 E CA 1.203 57.436 56.400 -0.279 0.000 0.802 9 E CB -0.057 29.528 29.700 -0.191 0.000 0.762 9 E HN 0.643 nan 8.360 nan 0.000 0.448 10 I N -1.201 119.228 120.570 -0.234 0.000 3.567 10 I HA 0.388 4.559 4.170 0.002 0.000 0.302 10 I C -0.833 175.201 176.117 -0.140 0.000 1.158 10 I CA -1.520 59.695 61.300 -0.143 0.000 1.027 10 I CB 2.207 40.155 38.000 -0.087 0.000 1.363 10 I HN -0.229 nan 8.210 nan 0.000 0.480 11 V N -1.657 118.217 119.914 -0.068 0.000 2.789 11 V HA 0.684 4.805 4.120 0.002 0.000 0.300 11 V C -0.342 175.757 176.094 0.009 0.000 1.184 11 V CA -0.391 61.890 62.300 -0.031 0.000 0.930 11 V CB 1.116 32.930 31.823 -0.016 0.000 1.041 11 V HN 0.954 nan 8.190 nan 0.000 0.430 12 G N 0.999 109.818 108.800 0.032 0.000 4.291 12 G HA2 0.594 4.556 3.960 0.002 0.000 0.304 12 G HA3 0.594 4.556 3.960 0.002 0.000 0.304 12 G C 1.134 176.086 174.900 0.086 0.000 1.264 12 G CA 0.166 45.303 45.100 0.062 0.000 1.039 12 G HN 2.264 nan 8.290 nan 0.000 0.578 13 G N -0.860 107.986 108.800 0.076 0.000 2.304 13 G HA2 -0.274 3.687 3.960 0.002 0.000 0.252 13 G HA3 -0.274 3.687 3.960 0.002 0.000 0.252 13 G C 0.298 175.254 174.900 0.092 0.000 1.014 13 G CA 0.478 45.633 45.100 0.092 0.000 0.619 13 G HN 0.967 nan 8.290 nan 0.000 0.525 14 V N 2.380 122.343 119.914 0.082 0.000 2.495 14 V HA 0.555 4.677 4.120 0.002 0.000 0.298 14 V C -2.068 174.052 176.094 0.043 0.000 1.031 14 V CA -1.788 60.557 62.300 0.075 0.000 0.871 14 V CB 2.029 33.898 31.823 0.076 0.000 0.988 14 V HN 0.085 nan 8.190 nan 0.000 0.432 15 P HA 0.138 nan 4.420 nan 0.000 0.265 15 P C -0.885 176.416 177.300 0.002 0.000 1.193 15 P CA 0.155 63.252 63.100 -0.004 0.000 0.765 15 P CB 0.501 32.301 31.700 0.166 0.000 0.823 16 V N 5.049 124.847 119.914 -0.193 0.000 2.407 16 V HA 0.398 4.519 4.120 0.002 0.000 0.291 16 V C -0.410 175.521 176.094 -0.272 0.000 1.018 16 V CA -0.323 61.916 62.300 -0.101 0.000 0.842 16 V CB 0.666 32.442 31.823 -0.078 0.000 0.996 16 V HN 0.333 nan 8.190 nan 0.000 0.426 17 F N 3.332 123.279 119.950 -0.005 0.000 2.458 17 F HA 0.555 5.084 4.527 0.002 0.000 0.336 17 F C 0.669 176.496 175.800 0.045 0.000 1.114 17 F CA -0.733 57.286 58.000 0.031 0.000 0.987 17 F CB 1.976 41.032 39.000 0.095 0.000 1.130 17 F HN 0.308 nan 8.300 nan 0.000 0.458 18 K N 4.513 125.002 120.400 0.148 0.000 2.682 18 K HA 0.278 4.599 4.320 0.002 0.000 0.189 18 K C -2.651 173.976 176.600 0.044 0.000 1.062 18 K CA -1.616 54.700 56.287 0.049 0.000 0.997 18 K CB 0.485 32.979 32.500 -0.010 0.000 1.405 18 K HN 0.256 nan 8.250 nan 0.000 0.588 19 P HA -0.008 nan 4.420 nan 0.000 0.274 19 P C -0.092 177.145 177.300 -0.105 0.000 1.231 19 P CA -0.142 62.955 63.100 -0.006 0.000 0.790 19 P CB 0.821 32.409 31.700 -0.186 0.000 0.951 20 T N -1.292 113.240 114.554 -0.038 0.000 2.909 20 T HA 0.113 4.464 4.350 0.002 0.000 0.289 20 T C 1.159 175.907 174.700 0.081 0.000 1.005 20 T CA -0.534 61.561 62.100 -0.009 0.000 1.084 20 T CB 0.466 69.352 68.868 0.029 0.000 0.975 20 T HN 0.453 nan 8.240 nan 0.000 0.509 21 Y N 1.347 121.612 120.300 -0.058 0.000 2.228 21 Y HA -0.286 4.265 4.550 0.002 0.000 0.285 21 Y C 2.283 178.239 175.900 0.094 0.000 1.178 21 Y CA 1.355 59.487 58.100 0.053 0.000 1.202 21 Y CB 0.079 38.577 38.460 0.064 0.000 0.974 21 Y HN 0.732 nan 8.280 nan 0.000 0.527 22 E N 0.510 120.785 120.200 0.126 0.000 2.021 22 E HA -0.317 4.035 4.350 0.002 0.000 0.200 22 E C 2.031 178.651 176.600 0.034 0.000 1.015 22 E CA 2.159 58.570 56.400 0.018 0.000 0.824 22 E CB -0.834 28.878 29.700 0.020 0.000 0.762 22 E HN 0.772 nan 8.360 nan 0.000 0.454 23 Q N -0.204 119.618 119.800 0.036 0.000 2.137 23 Q HA -0.048 4.293 4.340 0.002 0.000 0.198 23 Q C 2.221 178.162 176.000 -0.098 0.000 0.960 23 Q CA 0.898 56.697 55.803 -0.006 0.000 0.847 23 Q CB -0.638 28.104 28.738 0.007 0.000 0.915 23 Q HN 0.192 nan 8.270 nan 0.000 0.448 24 F N 2.517 122.304 119.950 -0.271 0.000 2.307 24 F HA -0.188 4.340 4.527 0.002 0.000 0.301 24 F C 2.061 177.976 175.800 0.192 0.000 1.076 24 F CA 1.614 59.461 58.000 -0.255 0.000 1.383 24 F CB 0.043 38.843 39.000 -0.333 0.000 1.055 24 F HN 0.097 nan 8.300 nan 0.000 0.526 25 E N 0.727 121.064 120.200 0.229 0.000 2.049 25 E HA -0.222 4.129 4.350 0.002 0.000 0.198 25 E C 0.479 177.126 176.600 0.078 0.000 1.007 25 E CA 1.340 57.858 56.400 0.197 0.000 0.809 25 E CB -0.565 29.153 29.700 0.031 0.000 0.749 25 E HN 0.228 nan 8.360 nan 0.000 0.450 26 D N -0.556 119.857 120.400 0.022 0.000 2.352 26 D HA -0.030 4.611 4.640 0.002 0.000 0.245 26 D C 0.436 176.675 176.300 -0.101 0.000 1.224 26 D CA -0.133 53.853 54.000 -0.023 0.000 0.879 26 D CB 0.132 40.931 40.800 -0.001 0.000 1.057 26 D HN 0.054 nan 8.370 nan 0.000 0.491 27 F N 4.577 124.232 119.950 -0.491 0.000 2.128 27 F HA -0.154 4.374 4.527 0.002 0.000 0.295 27 F C 1.162 176.565 175.800 -0.662 0.000 1.100 27 F CA 1.295 58.722 58.000 -0.955 0.000 1.260 27 F CB -0.263 37.776 39.000 -1.602 0.000 1.009 27 F HN 0.409 nan 8.300 nan 0.000 0.476 28 Y N 0.271 120.215 120.300 -0.594 0.000 2.163 28 Y HA -0.070 4.482 4.550 0.002 0.000 0.288 28 Y C 2.671 178.337 175.900 -0.390 0.000 1.136 28 Y CA 1.625 59.388 58.100 -0.562 0.000 1.147 28 Y CB -1.098 37.174 38.460 -0.314 0.000 0.987 28 Y HN 0.145 nan 8.280 nan 0.000 0.509 29 A N -1.173 121.599 122.820 -0.079 0.000 1.969 29 A HA -0.219 4.102 4.320 0.002 0.000 0.218 29 A C 1.957 179.515 177.584 -0.043 0.000 1.169 29 A CA 1.422 53.429 52.037 -0.050 0.000 0.635 29 A CB -1.074 17.922 19.000 -0.007 0.000 0.810 29 A HN 0.584 nan 8.150 nan 0.000 0.445 30 Y N -0.119 120.046 120.300 -0.225 0.000 2.184 30 Y HA -0.186 4.365 4.550 0.002 0.000 0.290 30 Y C 2.566 178.302 175.900 -0.272 0.000 1.129 30 Y CA 1.117 59.102 58.100 -0.191 0.000 1.144 30 Y CB -0.783 37.602 38.460 -0.126 0.000 0.995 30 Y HN 0.371 nan 8.280 nan 0.000 0.513 31 C N 0.370 119.362 119.300 -0.512 0.000 2.425 31 C HA -0.116 4.345 4.460 0.002 0.000 0.277 31 C C 2.574 177.341 174.990 -0.372 0.000 1.280 31 C CA 1.553 60.220 59.018 -0.585 0.000 1.744 31 C CB -0.969 26.231 27.740 -0.900 0.000 1.989 31 C HN 0.470 nan 8.230 nan 0.000 0.491 32 K N 1.633 121.858 120.400 -0.291 0.000 2.365 32 K HA 0.103 4.425 4.320 0.002 0.000 0.199 32 K C 1.428 177.958 176.600 -0.117 0.000 1.045 32 K CA 1.309 57.498 56.287 -0.162 0.000 0.962 32 K CB -0.248 32.185 32.500 -0.112 0.000 0.759 32 K HN 0.373 nan 8.250 nan 0.000 0.469 33 A N 0.176 122.905 122.820 -0.152 0.000 2.345 33 A HA 0.298 4.620 4.320 0.002 0.000 0.225 33 A C 0.908 178.416 177.584 -0.127 0.000 1.243 33 A CA -0.033 51.945 52.037 -0.098 0.000 0.875 33 A CB -0.148 18.826 19.000 -0.044 0.000 0.929 33 A HN 0.391 nan 8.150 nan 0.000 0.502 34 I N -1.088 119.368 120.570 -0.189 0.000 2.954 34 I HA 0.122 4.293 4.170 0.002 0.000 0.318 34 I C 0.166 176.249 176.117 -0.056 0.000 1.497 34 I CA 0.131 61.326 61.300 -0.175 0.000 0.835 34 I CB -0.214 37.395 38.000 -0.653 0.000 1.721 34 I HN 0.330 nan 8.210 nan 0.000 0.633 35 N N 1.954 120.663 118.700 0.015 0.000 2.392 35 N HA -0.041 4.701 4.740 0.002 0.000 0.177 35 N C 1.463 176.994 175.510 0.034 0.000 1.066 35 N CA 0.534 53.680 53.050 0.160 0.000 0.895 35 N CB 0.331 38.926 38.487 0.180 0.000 0.988 35 N HN 0.545 nan 8.380 nan 0.000 0.457 36 K N -0.596 119.773 120.400 -0.051 0.000 2.283 36 K HA -0.126 4.196 4.320 0.002 0.000 0.202 36 K C 1.008 177.446 176.600 -0.270 0.000 1.048 36 K CA 0.928 57.111 56.287 -0.172 0.000 0.948 36 K CB -0.312 32.037 32.500 -0.252 0.000 0.742 36 K HN 0.219 nan 8.250 nan 0.000 0.458 37 Y N 1.527 121.752 120.300 -0.124 0.000 2.301 37 Y HA 0.109 4.660 4.550 0.002 0.000 0.295 37 Y C 2.831 178.540 175.900 -0.319 0.000 1.119 37 Y CA 1.075 59.104 58.100 -0.119 0.000 1.162 37 Y CB -0.426 38.054 38.460 0.034 0.000 1.046 37 Y HN 0.184 nan 8.280 nan 0.000 0.538 38 G N -0.513 107.925 108.800 -0.604 0.000 2.534 38 G HA2 -0.137 3.824 3.960 0.002 0.000 0.217 38 G HA3 -0.137 3.824 3.960 0.002 0.000 0.217 38 G C 1.371 175.793 174.900 -0.797 0.000 1.128 38 G CA 0.577 44.741 45.100 -1.561 0.000 0.784 38 G HN 0.143 nan 8.290 nan 0.000 0.542 39 M N -0.046 119.338 119.600 -0.359 0.000 2.561 39 M HA 0.255 4.736 4.480 0.002 0.000 0.238 39 M C 1.747 178.009 176.300 -0.064 0.000 1.131 39 M CA 0.379 55.621 55.300 -0.097 0.000 1.046 39 M CB 0.057 32.653 32.600 -0.008 0.000 1.532 39 M HN 0.220 nan 8.290 nan 0.000 0.497 40 K N 0.143 120.491 120.400 -0.087 0.000 2.214 40 K HA 0.106 4.428 4.320 0.002 0.000 0.210 40 K C 0.934 177.536 176.600 0.002 0.000 1.036 40 K CA 0.431 56.701 56.287 -0.028 0.000 0.958 40 K CB 0.102 32.589 32.500 -0.022 0.000 0.973 40 K HN 0.269 nan 8.250 nan 0.000 0.466 41 S N 0.135 115.834 115.700 -0.002 0.000 2.586 41 S HA 0.247 4.718 4.470 0.002 0.000 0.274 41 S C 1.269 175.888 174.600 0.032 0.000 1.281 41 S CA -0.450 57.774 58.200 0.039 0.000 1.035 41 S CB 1.511 64.749 63.200 0.063 0.000 0.962 41 S HN 0.338 nan 8.310 nan 0.000 0.512 42 G N 1.551 110.413 108.800 0.103 0.000 2.469 42 G HA2 0.038 3.999 3.960 0.002 0.000 0.219 42 G HA3 0.038 3.999 3.960 0.002 0.000 0.219 42 G C 0.592 175.591 174.900 0.166 0.000 1.150 42 G CA 1.358 46.547 45.100 0.148 0.000 0.763 42 G HN 1.580 nan 8.290 nan 0.000 0.561 43 V N -4.046 115.954 119.914 0.144 0.000 3.160 43 V HA 0.833 4.954 4.120 0.002 0.000 0.310 43 V C -1.034 175.120 176.094 0.101 0.000 1.181 43 V CA -1.240 61.147 62.300 0.145 0.000 1.047 43 V CB 2.145 33.984 31.823 0.026 0.000 1.068 43 V HN 0.065 nan 8.190 nan 0.000 0.441 44 V N 0.946 120.945 119.914 0.142 0.000 2.733 44 V HA 0.524 4.645 4.120 0.002 0.000 0.306 44 V C -0.358 175.788 176.094 0.085 0.000 1.084 44 V CA -0.701 61.689 62.300 0.149 0.000 0.905 44 V CB 1.775 33.736 31.823 0.229 0.000 1.010 44 V HN 1.089 nan 8.190 nan 0.000 0.424 45 K N 2.689 123.132 120.400 0.072 0.000 2.143 45 K HA 0.744 5.066 4.320 0.002 0.000 0.272 45 K C -1.424 175.287 176.600 0.184 0.000 1.001 45 K CA -0.373 55.930 56.287 0.028 0.000 0.915 45 K CB 1.681 34.165 32.500 -0.027 0.000 1.047 45 K HN 0.487 nan 8.250 nan 0.000 0.458 46 V N 5.872 125.904 119.914 0.197 0.000 2.462 46 V HA 0.251 4.372 4.120 0.002 0.000 0.288 46 V C -0.759 175.458 176.094 0.205 0.000 1.020 46 V CA -0.884 61.569 62.300 0.255 0.000 0.857 46 V CB 1.142 33.144 31.823 0.298 0.000 1.013 46 V HN 0.662 nan 8.190 nan 0.000 0.431 47 I N 8.575 129.216 120.570 0.120 0.000 2.396 47 I HA 0.332 4.504 4.170 0.002 0.000 0.289 47 I C -1.834 174.186 176.117 -0.162 0.000 1.056 47 I CA -1.749 59.580 61.300 0.049 0.000 1.365 47 I CB 0.885 38.897 38.000 0.020 0.000 1.407 47 I HN 0.390 nan 8.210 nan 0.000 0.509 48 P HA 0.236 nan 4.420 nan 0.000 0.275 48 P C -2.645 174.292 177.300 -0.605 0.000 1.228 48 P CA -1.506 61.020 63.100 -0.957 0.000 0.786 48 P CB 0.049 31.223 31.700 -0.877 0.000 0.927 49 P HA 0.081 nan 4.420 nan 0.000 0.274 49 P C 0.938 178.128 177.300 -0.183 0.000 1.246 49 P CA -0.296 62.578 63.100 -0.377 0.000 0.795 49 P CB 0.923 32.402 31.700 -0.369 0.000 1.006 50 K N 1.406 121.746 120.400 -0.099 0.000 2.032 50 K HA -0.151 4.171 4.320 0.002 0.000 0.209 50 K C 1.610 178.174 176.600 -0.061 0.000 1.048 50 K CA 1.676 57.933 56.287 -0.051 0.000 0.927 50 K CB -0.446 32.034 32.500 -0.033 0.000 0.712 50 K HN 0.532 nan 8.250 nan 0.000 0.441 51 E N -0.153 120.011 120.200 -0.059 0.000 2.510 51 E HA -0.196 4.155 4.350 0.002 0.000 0.202 51 E C 1.781 178.260 176.600 -0.201 0.000 1.072 51 E CA 0.591 56.965 56.400 -0.042 0.000 0.883 51 E CB -0.552 29.222 29.700 0.123 0.000 0.818 51 E HN 0.556 nan 8.360 nan 0.000 0.548 52 W N 2.127 123.133 121.300 -0.491 0.000 2.644 52 W HA 0.101 4.762 4.660 0.002 0.000 0.279 52 W C 1.126 177.510 176.519 -0.226 0.000 1.164 52 W CA 0.216 57.242 57.345 -0.532 0.000 1.457 52 W CB 0.013 29.052 29.460 -0.703 0.000 1.087 52 W HN -0.157 nan 8.180 nan 0.000 0.573 53 K N 1.084 121.334 120.400 -0.251 0.000 2.280 53 K HA -0.144 4.177 4.320 0.002 0.000 0.202 53 K C 1.224 177.676 176.600 -0.246 0.000 1.047 53 K CA 1.394 57.534 56.287 -0.245 0.000 0.942 53 K CB -0.554 31.953 32.500 0.011 0.000 0.739 53 K HN 0.227 nan 8.250 nan 0.000 0.457 54 D N 0.827 121.103 120.400 -0.206 0.000 2.224 54 D HA -0.080 4.562 4.640 0.002 0.000 0.205 54 D C 1.465 177.655 176.300 -0.183 0.000 0.965 54 D CA 0.641 54.553 54.000 -0.148 0.000 0.852 54 D CB 0.166 40.913 40.800 -0.087 0.000 0.947 54 D HN 0.068 nan 8.370 nan 0.000 0.494 55 K N 0.331 120.561 120.400 -0.283 0.000 2.442 55 K HA -0.032 4.290 4.320 0.002 0.000 0.198 55 K C 0.662 177.105 176.600 -0.262 0.000 1.042 55 K CA 0.083 56.212 56.287 -0.264 0.000 0.958 55 K CB -0.115 32.178 32.500 -0.345 0.000 0.766 55 K HN 0.146 nan 8.250 nan 0.000 0.474 56 L N 1.613 122.661 121.223 -0.291 0.000 2.439 56 L HA 0.082 4.423 4.340 0.002 0.000 0.261 56 L C 0.104 176.881 176.870 -0.155 0.000 1.153 56 L CA 0.357 55.080 54.840 -0.196 0.000 0.808 56 L CB 0.507 42.466 42.059 -0.167 0.000 1.126 56 L HN -0.071 nan 8.230 nan 0.000 0.460 57 D N 2.964 123.272 120.400 -0.153 0.000 2.477 57 D HA 0.378 5.019 4.640 0.002 0.000 0.239 57 D C -0.851 175.264 176.300 -0.307 0.000 1.102 57 D CA -0.226 53.673 54.000 -0.168 0.000 0.901 57 D CB 0.826 41.563 40.800 -0.104 0.000 1.026 57 D HN 0.031 nan 8.370 nan 0.000 0.515 58 L N 2.579 123.633 121.223 -0.280 0.000 2.329 58 L HA 0.542 4.883 4.340 0.002 0.000 0.279 58 L C -1.787 174.980 176.870 -0.170 0.000 1.014 58 L CA -1.857 52.779 54.840 -0.341 0.000 0.814 58 L CB 0.467 42.374 42.059 -0.253 0.000 1.257 58 L HN 0.038 nan 8.230 nan 0.000 0.424 59 P HA 0.340 nan 4.420 nan 0.000 0.274 59 P C -0.903 176.205 177.300 -0.319 0.000 1.246 59 P CA -0.351 62.627 63.100 -0.202 0.000 0.795 59 P CB 0.274 32.001 31.700 0.046 0.000 1.006 60 Y N -0.639 119.492 120.300 -0.281 0.000 2.480 60 Y HA 0.153 4.704 4.550 0.002 0.000 0.338 60 Y C 1.663 177.471 175.900 -0.152 0.000 1.220 60 Y CA -0.307 57.655 58.100 -0.229 0.000 1.430 60 Y CB -0.120 38.151 38.460 -0.315 0.000 1.311 60 Y HN 0.295 nan 8.280 nan 0.000 0.575 61 S N 0.970 116.695 115.700 0.043 0.000 2.576 61 S HA 0.227 4.699 4.470 0.002 0.000 0.272 61 S C 1.280 175.894 174.600 0.023 0.000 1.352 61 S CA -0.478 57.734 58.200 0.020 0.000 1.021 61 S CB 1.069 64.271 63.200 0.003 0.000 0.887 61 S HN 0.895 nan 8.310 nan 0.000 0.542 62 A N 1.222 124.066 122.820 0.041 0.000 1.940 62 A HA -0.136 4.186 4.320 0.002 0.000 0.219 62 A C 2.136 179.681 177.584 -0.066 0.000 1.176 62 A CA 1.778 53.857 52.037 0.070 0.000 0.631 62 A CB -0.987 18.082 19.000 0.116 0.000 0.814 62 A HN 0.961 nan 8.150 nan 0.000 0.446 63 E N -1.039 119.113 120.200 -0.081 0.000 2.072 63 E HA -0.111 4.240 4.350 0.002 0.000 0.191 63 E C 2.087 178.572 176.600 -0.191 0.000 0.985 63 E CA 1.455 57.766 56.400 -0.149 0.000 0.801 63 E CB -0.328 29.319 29.700 -0.087 0.000 0.750 63 E HN 0.596 nan 8.360 nan 0.000 0.452 64 T N 1.852 116.331 114.554 -0.125 0.000 2.699 64 T HA -0.161 4.190 4.350 0.002 0.000 0.268 64 T C 1.946 176.518 174.700 -0.213 0.000 1.036 64 T CA 0.973 62.990 62.100 -0.138 0.000 1.147 64 T CB -0.187 68.645 68.868 -0.060 0.000 0.862 64 T HN 0.094 nan 8.240 nan 0.000 0.446 65 L N 0.531 121.637 121.223 -0.195 0.000 2.072 65 L HA -0.065 4.276 4.340 0.002 0.000 0.205 65 L C 2.892 179.489 176.870 -0.455 0.000 1.079 65 L CA 1.244 55.983 54.840 -0.168 0.000 0.752 65 L CB -0.575 41.555 42.059 0.118 0.000 0.906 65 L HN 0.287 nan 8.230 nan 0.000 0.436 66 Q N 0.928 120.176 119.800 -0.919 0.000 2.170 66 Q HA -0.232 4.110 4.340 0.002 0.000 0.203 66 Q C 2.460 178.108 176.000 -0.587 0.000 0.976 66 Q CA 2.152 57.103 55.803 -1.420 0.000 0.858 66 Q CB 0.059 28.093 28.738 -1.174 0.000 0.907 66 Q HN 0.466 nan 8.270 nan 0.000 0.433 67 K N 0.759 120.937 120.400 -0.371 0.000 2.147 67 K HA -0.032 4.290 4.320 0.002 0.000 0.205 67 K C 0.940 177.432 176.600 -0.181 0.000 1.049 67 K CA 1.233 57.385 56.287 -0.225 0.000 0.936 67 K CB -0.987 31.406 32.500 -0.180 0.000 0.722 67 K HN 0.361 nan 8.250 nan 0.000 0.446 68 I N 1.979 122.437 120.570 -0.186 0.000 2.828 68 I HA 0.191 4.363 4.170 0.002 0.000 0.292 68 I C 0.613 176.681 176.117 -0.082 0.000 1.206 68 I CA 0.492 61.716 61.300 -0.128 0.000 1.420 68 I CB 0.373 38.318 38.000 -0.092 0.000 1.368 68 I HN 0.460 nan 8.210 nan 0.000 0.556 69 K N 7.400 127.755 120.400 -0.075 0.000 2.613 69 K HA 0.459 4.781 4.320 0.002 0.000 0.248 69 K C -0.791 175.787 176.600 -0.036 0.000 0.959 69 K CA -0.630 55.637 56.287 -0.034 0.000 0.855 69 K CB 1.168 33.648 32.500 -0.033 0.000 1.143 69 K HN 0.453 nan 8.250 nan 0.000 0.437 70 I N 3.725 124.295 120.570 -0.001 0.000 2.357 70 I HA 0.116 4.288 4.170 0.002 0.000 0.300 70 I C 0.702 176.861 176.117 0.071 0.000 1.159 70 I CA -0.295 60.992 61.300 -0.022 0.000 1.339 70 I CB 0.248 38.224 38.000 -0.040 0.000 1.458 70 I HN 0.634 nan 8.210 nan 0.000 0.577 71 K N 5.379 125.793 120.400 0.023 0.000 2.297 71 K HA 0.119 4.440 4.320 0.002 0.000 0.286 71 K C 0.004 176.643 176.600 0.065 0.000 1.053 71 K CA 0.125 56.439 56.287 0.044 0.000 0.940 71 K CB 0.680 33.190 32.500 0.016 0.000 1.019 71 K HN 0.544 nan 8.250 nan 0.000 0.475 72 S N 3.564 119.321 115.700 0.096 0.000 3.312 72 S HA -0.108 4.364 4.470 0.002 0.000 0.423 72 S C -2.505 172.173 174.600 0.131 0.000 0.840 72 S CA -0.053 58.210 58.200 0.105 0.000 1.357 72 S CB -1.062 62.175 63.200 0.062 0.000 0.969 72 S HN 0.614 nan 8.310 nan 0.000 0.641 73 P HA 0.498 nan 4.420 nan 0.000 0.272 73 P C -0.057 177.350 177.300 0.180 0.000 1.223 73 P CA -0.516 62.735 63.100 0.252 0.000 0.784 73 P CB 0.588 32.537 31.700 0.415 0.000 0.923 74 I N 1.231 121.899 120.570 0.163 0.000 2.436 74 I HA 0.243 4.415 4.170 0.002 0.000 0.289 74 I C -0.575 175.575 176.117 0.054 0.000 1.010 74 I CA -0.422 60.929 61.300 0.085 0.000 1.098 74 I CB 1.322 39.350 38.000 0.046 0.000 1.266 74 I HN 0.222 nan 8.210 nan 0.000 0.434 75 Q N 5.903 125.690 119.800 -0.022 0.000 2.230 75 Q HA 0.479 4.821 4.340 0.002 0.000 0.253 75 Q C -1.247 174.603 176.000 -0.249 0.000 0.919 75 Q CA -0.707 55.026 55.803 -0.116 0.000 0.908 75 Q CB 1.781 30.447 28.738 -0.120 0.000 1.245 75 Q HN 0.546 nan 8.270 nan 0.000 0.437 76 Q N 1.944 121.593 119.800 -0.252 0.000 2.333 76 Q HA 0.307 4.649 4.340 0.002 0.000 0.265 76 Q C -1.183 174.650 176.000 -0.278 0.000 0.989 76 Q CA -0.599 55.053 55.803 -0.252 0.000 0.842 76 Q CB 1.424 30.080 28.738 -0.136 0.000 1.262 76 Q HN 0.464 nan 8.270 nan 0.000 0.451 77 H N 3.270 122.323 119.070 -0.029 0.000 2.640 77 H HA 0.322 4.879 4.556 0.002 0.000 0.297 77 H C -0.547 174.757 175.328 -0.039 0.000 1.073 77 H CA -0.449 55.583 56.048 -0.026 0.000 1.305 77 H CB 0.157 29.914 29.762 -0.007 0.000 1.404 77 H HN 0.424 nan 8.280 nan 0.000 0.459 78 I N 1.961 122.557 120.570 0.043 0.000 2.493 78 I HA 0.364 4.536 4.170 0.002 0.000 0.298 78 I C 0.276 176.431 176.117 0.064 0.000 0.998 78 I CA -0.562 60.744 61.300 0.009 0.000 1.137 78 I CB 1.891 39.815 38.000 -0.126 0.000 1.310 78 I HN 0.450 nan 8.210 nan 0.000 0.445 79 S N 2.473 118.261 115.700 0.146 0.000 2.536 79 S HA 0.995 5.466 4.470 0.002 0.000 0.271 79 S C -0.529 174.219 174.600 0.247 0.000 1.134 79 S CA -0.580 57.724 58.200 0.172 0.000 0.897 79 S CB 1.823 65.084 63.200 0.103 0.000 1.094 79 S HN 1.449 nan 8.310 nan 0.000 0.473 80 G N 1.485 110.402 108.800 0.194 0.000 2.368 80 G HA2 0.276 4.237 3.960 0.002 0.000 0.301 80 G HA3 0.276 4.237 3.960 0.002 0.000 0.301 80 G C -0.199 174.589 174.900 -0.188 0.000 1.640 80 G CA -0.338 44.734 45.100 -0.046 0.000 0.941 80 G HN 0.751 nan 8.290 nan 0.000 0.695 81 N N 0.393 118.960 118.700 -0.222 0.000 2.000 81 N HA -0.067 4.675 4.740 0.002 0.000 0.197 81 N C 0.648 176.031 175.510 -0.212 0.000 1.076 81 N CA 2.060 55.014 53.050 -0.161 0.000 0.869 81 N CB 0.021 38.426 38.487 -0.136 0.000 1.068 81 N HN 0.698 nan 8.380 nan 0.000 0.426 82 K N -2.188 118.013 120.400 -0.332 0.000 2.561 82 K HA 0.390 4.711 4.320 0.002 0.000 0.254 82 K C -0.328 176.099 176.600 -0.289 0.000 0.942 82 K CA 0.015 56.166 56.287 -0.226 0.000 0.818 82 K CB 0.969 33.441 32.500 -0.047 0.000 1.306 82 K HN 0.453 nan 8.250 nan 0.000 0.435 83 G N 2.833 111.510 108.800 -0.205 0.000 2.812 83 G HA2 -0.225 3.737 3.960 0.002 0.000 0.219 83 G HA3 -0.225 3.737 3.960 0.002 0.000 0.219 83 G C -0.696 174.127 174.900 -0.128 0.000 1.275 83 G CA 0.013 45.022 45.100 -0.152 0.000 0.769 83 G HN 0.363 nan 8.290 nan 0.000 0.527 84 L N 1.262 122.267 121.223 -0.363 0.000 2.289 84 L HA 0.828 5.169 4.340 0.002 0.000 0.285 84 L C -0.368 176.178 176.870 -0.540 0.000 1.049 84 L CA -0.146 54.598 54.840 -0.160 0.000 0.804 84 L CB 0.548 42.568 42.059 -0.065 0.000 1.195 84 L HN 0.286 nan 8.230 nan 0.000 0.428 85 F N 2.960 123.115 119.950 0.342 0.000 2.631 85 F HA 0.590 5.118 4.527 0.002 0.000 0.308 85 F C 0.036 175.967 175.800 0.217 0.000 1.097 85 F CA -0.906 57.233 58.000 0.232 0.000 0.952 85 F CB 1.753 40.839 39.000 0.142 0.000 1.307 85 F HN 0.347 nan 8.300 nan 0.000 0.450 86 M N 2.486 122.249 119.600 0.273 0.000 2.259 86 M HA 0.791 5.272 4.480 0.002 0.000 0.304 86 M C -1.582 174.711 176.300 -0.012 0.000 1.019 86 M CA -0.986 54.328 55.300 0.024 0.000 0.922 86 M CB 2.067 34.591 32.600 -0.127 0.000 1.600 86 M HN 0.431 nan 8.290 nan 0.000 0.433 87 V N 3.205 123.067 119.914 -0.086 0.000 2.481 87 V HA 0.423 4.545 4.120 0.002 0.000 0.286 87 V C -0.556 175.483 176.094 -0.093 0.000 1.042 87 V CA -0.028 62.231 62.300 -0.069 0.000 0.928 87 V CB 1.726 33.503 31.823 -0.077 0.000 0.986 87 V HN 0.981 nan 8.190 nan 0.000 0.462 88 Q N 5.005 124.785 119.800 -0.034 0.000 2.788 88 Q HA 0.353 4.694 4.340 0.002 0.000 0.278 88 Q C -0.470 175.513 176.000 -0.030 0.000 1.126 88 Q CA -0.316 55.479 55.803 -0.013 0.000 1.017 88 Q CB 0.352 29.129 28.738 0.065 0.000 1.219 88 Q HN 0.848 nan 8.270 nan 0.000 0.503 89 N N 0.751 119.406 118.700 -0.075 0.000 2.138 89 N HA -0.098 4.644 4.740 0.002 0.000 0.271 89 N C 0.092 175.564 175.510 -0.062 0.000 1.272 89 N CA 0.472 53.469 53.050 -0.089 0.000 0.819 89 N CB 1.006 39.449 38.487 -0.075 0.000 1.052 89 N HN 0.181 nan 8.380 nan 0.000 0.479 90 V N 1.558 121.414 119.914 -0.096 0.000 3.336 90 V HA 0.180 4.302 4.120 0.002 0.000 0.314 90 V C 0.202 176.305 176.094 0.014 0.000 1.088 90 V CA -0.543 61.740 62.300 -0.028 0.000 1.033 90 V CB 1.777 33.561 31.823 -0.066 0.000 1.181 90 V HN 0.545 nan 8.190 nan 0.000 0.449 91 E N 1.676 121.904 120.200 0.047 0.000 2.191 91 E HA 0.457 4.808 4.350 0.002 0.000 0.278 91 E C -1.090 175.560 176.600 0.084 0.000 0.972 91 E CA -0.762 55.673 56.400 0.058 0.000 0.804 91 E CB 1.603 31.334 29.700 0.052 0.000 1.110 91 E HN 0.266 nan 8.360 nan 0.000 0.394 92 K N 2.060 122.522 120.400 0.103 0.000 2.527 92 K HA 0.233 4.554 4.320 0.002 0.000 0.240 92 K C 0.478 177.152 176.600 0.123 0.000 0.989 92 K CA -0.319 56.054 56.287 0.145 0.000 0.985 92 K CB 0.263 32.896 32.500 0.221 0.000 1.221 92 K HN 0.340 nan 8.250 nan 0.000 0.458 93 N N 1.516 120.270 118.700 0.090 0.000 2.381 93 N HA -0.070 4.671 4.740 0.002 0.000 0.182 93 N C -0.265 175.272 175.510 0.045 0.000 1.025 93 N CA 1.170 54.256 53.050 0.060 0.000 0.888 93 N CB 0.289 38.803 38.487 0.045 0.000 0.965 93 N HN 0.361 nan 8.380 nan 0.000 0.438 94 K N -0.505 119.924 120.400 0.047 0.000 2.149 94 K HA 0.173 4.494 4.320 0.002 0.000 0.245 94 K C -0.068 176.496 176.600 -0.061 0.000 1.024 94 K CA 0.165 56.420 56.287 -0.053 0.000 0.899 94 K CB 0.801 33.226 32.500 -0.125 0.000 1.038 94 K HN 0.111 nan 8.250 nan 0.000 0.496 95 T N -1.434 112.984 114.554 -0.226 0.000 2.909 95 T HA 0.520 4.872 4.350 0.002 0.000 0.299 95 T C -1.267 173.276 174.700 -0.261 0.000 1.073 95 T CA -0.913 61.130 62.100 -0.095 0.000 0.999 95 T CB 0.530 69.395 68.868 -0.004 0.000 1.098 95 T HN 0.379 nan 8.240 nan 0.000 0.477 96 Y N 1.337 121.722 120.300 0.142 0.000 2.570 96 Y HA 0.643 5.195 4.550 0.002 0.000 0.345 96 Y C 0.338 176.295 175.900 0.094 0.000 1.014 96 Y CA -1.165 57.034 58.100 0.165 0.000 1.063 96 Y CB 1.726 40.387 38.460 0.336 0.000 1.272 96 Y HN 0.976 nan 8.280 nan 0.000 0.477 97 N N -0.157 118.661 118.700 0.196 0.000 2.483 97 N HA 0.257 4.998 4.740 0.002 0.000 0.285 97 N C 0.362 175.938 175.510 0.110 0.000 1.210 97 N CA -0.653 52.451 53.050 0.090 0.000 0.931 97 N CB 0.770 39.260 38.487 0.006 0.000 1.220 97 N HN 0.616 nan 8.380 nan 0.000 0.542 98 I N 0.416 121.046 120.570 0.100 0.000 2.194 98 I HA -0.186 3.985 4.170 0.002 0.000 0.246 98 I C 1.623 177.731 176.117 -0.015 0.000 1.093 98 I CA 1.327 62.732 61.300 0.175 0.000 1.355 98 I CB -0.421 37.732 38.000 0.254 0.000 1.046 98 I HN 0.679 nan 8.210 nan 0.000 0.413 99 I N -0.255 120.013 120.570 -0.503 0.000 2.286 99 I HA -0.337 3.834 4.170 0.002 0.000 0.248 99 I C 2.371 178.314 176.117 -0.290 0.000 1.115 99 I CA 1.407 62.185 61.300 -0.869 0.000 1.392 99 I CB -0.644 36.695 38.000 -1.101 0.000 1.065 99 I HN 0.354 nan 8.210 nan 0.000 0.418 100 Q N -0.362 119.355 119.800 -0.139 0.000 2.167 100 Q HA -0.198 4.143 4.340 0.002 0.000 0.202 100 Q C 2.129 178.241 176.000 0.187 0.000 0.970 100 Q CA 1.384 57.249 55.803 0.104 0.000 0.855 100 Q CB -0.204 28.688 28.738 0.257 0.000 0.911 100 Q HN 0.644 nan 8.270 nan 0.000 0.438 101 W N 1.954 123.282 121.300 0.048 0.000 2.407 101 W HA -0.149 4.512 4.660 0.002 0.000 0.305 101 W C 1.969 178.504 176.519 0.028 0.000 1.196 101 W CA 1.427 58.809 57.345 0.061 0.000 1.311 101 W CB 0.083 29.645 29.460 0.169 0.000 1.135 101 W HN 0.033 nan 8.180 nan 0.000 0.514 102 K N 1.310 121.801 120.400 0.152 0.000 2.152 102 K HA -0.257 4.064 4.320 0.002 0.000 0.206 102 K C 1.495 177.970 176.600 -0.208 0.000 1.048 102 K CA 2.412 58.491 56.287 -0.347 0.000 0.933 102 K CB -0.837 31.675 32.500 0.020 0.000 0.721 102 K HN 0.101 nan 8.250 nan 0.000 0.447 103 D N -0.987 119.373 120.400 -0.066 0.000 2.162 103 D HA -0.093 4.548 4.640 0.002 0.000 0.203 103 D C 1.713 177.964 176.300 -0.080 0.000 0.967 103 D CA 0.619 54.595 54.000 -0.040 0.000 0.840 103 D CB -0.020 40.792 40.800 0.021 0.000 0.972 103 D HN 0.199 nan 8.370 nan 0.000 0.482 104 L N 0.614 121.752 121.223 -0.142 0.000 2.191 104 L HA -0.073 4.268 4.340 0.002 0.000 0.212 104 L C 1.969 178.741 176.870 -0.164 0.000 1.103 104 L CA 1.867 56.581 54.840 -0.210 0.000 0.769 104 L CB -0.841 40.932 42.059 -0.477 0.000 0.908 104 L HN 0.139 nan 8.230 nan 0.000 0.438 105 S N -1.760 113.819 115.700 -0.201 0.000 2.595 105 S HA -0.133 4.339 4.470 0.002 0.000 0.235 105 S C 1.682 176.293 174.600 0.020 0.000 0.974 105 S CA 0.621 58.793 58.200 -0.047 0.000 0.942 105 S CB -0.635 62.544 63.200 -0.036 0.000 0.766 105 S HN 0.570 nan 8.310 nan 0.000 0.536 106 K N 0.650 121.028 120.400 -0.036 0.000 2.459 106 K HA 0.083 4.405 4.320 0.002 0.000 0.193 106 K C 0.727 177.297 176.600 -0.050 0.000 1.030 106 K CA 0.737 57.006 56.287 -0.029 0.000 1.026 106 K CB 0.056 32.534 32.500 -0.037 0.000 0.809 106 K HN 0.387 nan 8.250 nan 0.000 0.504 107 D N -0.045 120.293 120.400 -0.104 0.000 2.259 107 D HA -0.041 4.600 4.640 0.002 0.000 0.216 107 D C 0.188 176.333 176.300 -0.259 0.000 0.961 107 D CA 0.866 54.718 54.000 -0.248 0.000 0.878 107 D CB 0.079 40.603 40.800 -0.459 0.000 1.009 107 D HN 0.147 nan 8.370 nan 0.000 0.490 108 Y N 1.517 121.827 120.300 0.018 0.000 2.735 108 Y HA 0.293 4.844 4.550 0.002 0.000 0.354 108 Y C 0.081 176.126 175.900 0.242 0.000 1.288 108 Y CA -0.436 57.739 58.100 0.125 0.000 1.836 108 Y CB 0.040 38.535 38.460 0.059 0.000 1.920 108 Y HN -0.342 nan 8.280 nan 0.000 0.438 109 V N 3.467 123.534 119.914 0.256 0.000 2.472 109 V HA 0.358 4.480 4.120 0.002 0.000 0.290 109 V C -1.981 174.111 176.094 -0.003 0.000 1.037 109 V CA -2.336 60.037 62.300 0.121 0.000 0.908 109 V CB 1.610 33.451 31.823 0.031 0.000 0.985 109 V HN 0.326 nan 8.190 nan 0.000 0.454 110 P HA 0.333 nan 4.420 nan 0.000 0.274 110 P C -2.540 174.529 177.300 -0.385 0.000 1.231 110 P CA -1.117 61.449 63.100 -0.889 0.000 0.790 110 P CB -0.122 30.891 31.700 -1.145 0.000 0.951 111 P HA 0.144 nan 4.420 nan 0.000 0.272 111 P C -0.164 177.081 177.300 -0.093 0.000 1.254 111 P CA 0.114 63.091 63.100 -0.205 0.000 0.795 111 P CB 0.551 32.031 31.700 -0.367 0.000 1.022 112 E N -0.109 120.065 120.200 -0.044 0.000 2.412 112 E HA 0.468 4.819 4.350 0.002 0.000 0.255 112 E C -0.799 175.702 176.600 -0.166 0.000 0.933 112 E CA -0.389 55.952 56.400 -0.098 0.000 0.823 112 E CB 1.455 31.099 29.700 -0.093 0.000 1.352 112 E HN 0.624 nan 8.360 nan 0.000 0.406 139 S N 0.438 115.955 115.700 -0.305 0.000 2.610 139 S HA 0.801 5.273 4.470 0.002 0.000 0.273 139 S C -1.215 173.162 174.600 -0.371 0.000 1.274 139 S CA -0.305 57.772 58.200 -0.204 0.000 1.023 139 S CB 0.020 63.174 63.200 -0.075 0.000 0.962 139 S HN 0.368 nan 8.310 nan 0.000 0.523 140 F N 3.126 123.082 119.950 0.011 0.000 2.480 140 F HA 0.479 5.007 4.527 0.002 0.000 0.329 140 F C 0.791 176.628 175.800 0.062 0.000 1.091 140 F CA -0.782 57.216 58.000 -0.004 0.000 0.972 140 F CB 1.499 40.476 39.000 -0.039 0.000 1.150 140 F HN 0.521 nan 8.300 nan 0.000 0.467 141 N N 2.042 120.881 118.700 0.232 0.000 2.432 141 N HA 0.382 5.123 4.740 0.002 0.000 0.292 141 N C 0.984 176.667 175.510 0.287 0.000 1.193 141 N CA -0.425 52.744 53.050 0.197 0.000 0.878 141 N CB 1.595 40.146 38.487 0.106 0.000 1.252 141 N HN 0.624 nan 8.380 nan 0.000 0.520 142 I N 0.715 121.430 120.570 0.243 0.000 2.700 142 I HA -0.200 3.971 4.170 0.002 0.000 0.261 142 I C 0.710 176.975 176.117 0.247 0.000 1.219 142 I CA 0.911 62.371 61.300 0.266 0.000 1.463 142 I CB -0.165 37.919 38.000 0.140 0.000 1.092 142 I HN 0.453 nan 8.210 nan 0.000 0.452 143 D N 0.924 121.429 120.400 0.175 0.000 2.194 143 D HA -0.130 4.511 4.640 0.002 0.000 0.204 143 D C 1.696 178.077 176.300 0.135 0.000 0.964 143 D CA 0.887 54.968 54.000 0.134 0.000 0.846 143 D CB -0.182 40.672 40.800 0.089 0.000 0.962 143 D HN 0.237 nan 8.370 nan 0.000 0.490 144 D N -0.224 120.243 120.400 0.111 0.000 2.149 144 D HA -0.148 4.493 4.640 0.002 0.000 0.198 144 D C 1.614 177.891 176.300 -0.037 0.000 0.990 144 D CA 0.789 54.797 54.000 0.013 0.000 0.839 144 D CB -0.323 40.463 40.800 -0.024 0.000 0.948 144 D HN 0.263 nan 8.370 nan 0.000 0.460 145 F N 0.529 120.555 119.950 0.126 0.000 2.187 145 F HA -0.009 4.520 4.527 0.002 0.000 0.295 145 F C 2.385 178.287 175.800 0.170 0.000 1.091 145 F CA 0.584 58.666 58.000 0.138 0.000 1.308 145 F CB -0.328 38.710 39.000 0.064 0.000 1.030 145 F HN -0.152 nan 8.300 nan 0.000 0.487 146 E N 0.348 120.725 120.200 0.294 0.000 2.160 146 E HA -0.224 4.127 4.350 0.002 0.000 0.195 146 E C 2.118 178.816 176.600 0.163 0.000 0.991 146 E CA 1.165 57.679 56.400 0.190 0.000 0.810 146 E CB -0.322 29.460 29.700 0.137 0.000 0.742 146 E HN 0.211 nan 8.360 nan 0.000 0.466 147 Q N -0.475 119.425 119.800 0.167 0.000 2.049 147 Q HA -0.100 4.241 4.340 0.002 0.000 0.198 147 Q C 1.891 177.998 176.000 0.179 0.000 0.971 147 Q CA 1.268 57.155 55.803 0.140 0.000 0.833 147 Q CB -0.607 28.205 28.738 0.123 0.000 0.896 147 Q HN 0.479 nan 8.270 nan 0.000 0.434 148 F N 1.426 121.420 119.950 0.073 0.000 2.641 148 F HA -0.054 4.474 4.527 0.002 0.000 0.298 148 F C 1.651 177.554 175.800 0.171 0.000 1.146 148 F CA 0.514 58.571 58.000 0.095 0.000 1.464 148 F CB 0.228 39.267 39.000 0.064 0.000 1.101 148 F HN 0.034 nan 8.300 nan 0.000 0.585 149 R N -0.454 120.137 120.500 0.152 0.000 2.357 149 R HA -0.057 4.285 4.340 0.002 0.000 0.202 149 R C 1.449 177.817 176.300 0.113 0.000 1.047 149 R CA 1.389 57.575 56.100 0.142 0.000 1.034 149 R CB -0.732 29.637 30.300 0.115 0.000 0.875 149 R HN 0.385 nan 8.270 nan 0.000 0.473 150 T N -4.278 110.259 114.554 -0.028 0.000 3.040 150 T HA 0.193 4.544 4.350 0.002 0.000 0.266 150 T C 1.063 175.630 174.700 -0.222 0.000 1.005 150 T CA -0.227 61.819 62.100 -0.090 0.000 0.906 150 T CB 0.566 69.403 68.868 -0.050 0.000 1.082 150 T HN -0.059 nan 8.240 nan 0.000 0.531 151 E N 0.324 120.284 120.200 -0.400 0.000 2.601 151 E HA 0.271 4.622 4.350 0.002 0.000 0.219 151 E C 0.892 177.031 176.600 -0.769 0.000 0.964 151 E CA -0.352 55.748 56.400 -0.500 0.000 1.050 151 E CB 0.068 29.558 29.700 -0.351 0.000 1.068 151 E HN 0.748 nan 8.360 nan 0.000 0.496 152 Y N -0.412 119.305 120.300 -0.973 0.000 2.439 152 Y HA 0.052 4.604 4.550 0.002 0.000 0.292 152 Y C 1.054 176.865 175.900 -0.150 0.000 1.130 152 Y CA 0.841 58.536 58.100 -0.675 0.000 1.254 152 Y CB -0.882 37.274 38.460 -0.507 0.000 1.000 152 Y HN -0.138 nan 8.280 nan 0.000 0.554 153 T N -0.640 113.431 114.554 -0.805 0.000 2.810 153 T HA 0.489 4.840 4.350 0.002 0.000 0.277 153 T C -0.412 174.276 174.700 -0.019 0.000 0.973 153 T CA -0.665 61.188 62.100 -0.412 0.000 0.949 153 T CB 1.945 70.476 68.868 -0.563 0.000 1.075 153 T HN 0.323 nan 8.240 nan 0.000 0.537 154 I N -0.246 120.387 120.570 0.106 0.000 2.894 154 I HA 0.317 4.488 4.170 0.002 0.000 0.302 154 I C -1.280 174.903 176.117 0.110 0.000 1.188 154 I CA -1.049 60.341 61.300 0.149 0.000 1.014 154 I CB 2.451 40.646 38.000 0.326 0.000 1.242 154 I HN 0.763 nan 8.210 nan 0.000 0.430 155 D N 5.103 125.540 120.400 0.062 0.000 2.412 155 D HA 0.111 4.752 4.640 0.002 0.000 0.257 155 D C 0.567 176.897 176.300 0.049 0.000 1.217 155 D CA 0.676 54.686 54.000 0.016 0.000 0.897 155 D CB 0.686 41.461 40.800 -0.042 0.000 1.132 155 D HN 0.382 nan 8.370 nan 0.000 0.493 156 L N 2.649 123.921 121.223 0.082 0.000 2.590 156 L HA 0.001 4.342 4.340 0.002 0.000 0.227 156 L C 2.265 179.176 176.870 0.069 0.000 1.099 156 L CA 0.148 55.102 54.840 0.191 0.000 0.872 156 L CB -0.175 42.016 42.059 0.220 0.000 1.088 156 L HN 0.409 nan 8.230 nan 0.000 0.479 157 S N -0.884 114.806 115.700 -0.016 0.000 2.462 157 S HA -0.248 4.223 4.470 0.002 0.000 0.243 157 S C 1.464 175.998 174.600 -0.110 0.000 1.003 157 S CA 1.601 59.774 58.200 -0.045 0.000 0.970 157 S CB -0.318 62.850 63.200 -0.054 0.000 0.762 157 S HN 0.403 nan 8.310 nan 0.000 0.510 158 D N 1.159 121.411 120.400 -0.248 0.000 2.097 158 D HA -0.015 4.626 4.640 0.002 0.000 0.197 158 D C 0.878 176.947 176.300 -0.387 0.000 0.984 158 D CA 0.961 54.708 54.000 -0.422 0.000 0.826 158 D CB -0.297 40.061 40.800 -0.738 0.000 0.973 158 D HN 0.524 nan 8.370 nan 0.000 0.460 159 F N 0.079 120.017 119.950 -0.019 0.000 2.769 159 F HA 0.215 4.743 4.527 0.002 0.000 0.304 159 F C 1.889 177.705 175.800 0.027 0.000 1.158 159 F CA 0.007 57.988 58.000 -0.032 0.000 1.398 159 F CB -0.177 38.779 39.000 -0.073 0.000 1.094 159 F HN -0.099 nan 8.300 nan 0.000 0.553 160 Q N 0.326 120.193 119.800 0.112 0.000 2.432 160 Q HA 0.006 4.348 4.340 0.002 0.000 0.205 160 Q C 0.584 176.611 176.000 0.046 0.000 0.945 160 Q CA 0.290 56.136 55.803 0.072 0.000 0.924 160 Q CB -0.115 28.634 28.738 0.019 0.000 1.016 160 Q HN 0.106 nan 8.270 nan 0.000 0.503 161 N N -0.615 118.107 118.700 0.037 0.000 2.444 161 N HA 0.041 4.783 4.740 0.002 0.000 0.271 161 N C 0.135 175.685 175.510 0.066 0.000 1.069 161 N CA 0.284 53.353 53.050 0.033 0.000 0.965 161 N CB 1.377 39.867 38.487 0.004 0.000 1.092 161 N HN -0.019 nan 8.380 nan 0.000 0.476 162 T N 3.085 117.680 114.554 0.069 0.000 2.737 162 T HA -0.102 4.249 4.350 0.002 0.000 0.265 162 T C 1.247 176.018 174.700 0.119 0.000 1.038 162 T CA 1.279 63.435 62.100 0.093 0.000 1.144 162 T CB 0.007 68.925 68.868 0.084 0.000 0.866 162 T HN 0.612 nan 8.240 nan 0.000 0.434 163 E N 0.562 120.825 120.200 0.105 0.000 2.204 163 E HA -0.142 4.209 4.350 0.002 0.000 0.195 163 E C 2.370 179.069 176.600 0.166 0.000 0.990 163 E CA 0.651 57.129 56.400 0.130 0.000 0.821 163 E CB -0.066 29.687 29.700 0.088 0.000 0.750 163 E HN 0.166 nan 8.360 nan 0.000 0.477 164 R N 1.420 121.994 120.500 0.123 0.000 2.062 164 R HA -0.104 4.237 4.340 0.002 0.000 0.231 164 R C 2.041 178.495 176.300 0.257 0.000 1.136 164 R CA 1.347 57.532 56.100 0.141 0.000 0.948 164 R CB -0.676 29.653 30.300 0.048 0.000 0.845 164 R HN 0.142 nan 8.270 nan 0.000 0.430 165 L N 0.582 121.924 121.223 0.197 0.000 2.046 165 L HA -0.169 4.173 4.340 0.002 0.000 0.208 165 L C 2.398 179.481 176.870 0.355 0.000 1.077 165 L CA 1.362 56.319 54.840 0.195 0.000 0.747 165 L CB -0.498 41.568 42.059 0.012 0.000 0.896 165 L HN 0.149 nan 8.230 nan 0.000 0.432 166 K N -0.293 120.294 120.400 0.311 0.000 2.113 166 K HA -0.222 4.099 4.320 0.002 0.000 0.208 166 K C 2.031 178.870 176.600 0.398 0.000 1.047 166 K CA 1.608 58.099 56.287 0.340 0.000 0.928 166 K CB -0.617 32.045 32.500 0.271 0.000 0.716 166 K HN 0.192 nan 8.250 nan 0.000 0.446 167 F N 1.821 121.922 119.950 0.252 0.000 2.075 167 F HA -0.198 4.330 4.527 0.002 0.000 0.297 167 F C 1.990 177.997 175.800 0.345 0.000 1.113 167 F CA 1.134 59.286 58.000 0.254 0.000 1.218 167 F CB -0.291 38.810 39.000 0.168 0.000 0.984 167 F HN -0.154 nan 8.300 nan 0.000 0.472 168 L N 0.773 122.219 121.223 0.373 0.000 2.013 168 L HA -0.267 4.074 4.340 0.002 0.000 0.212 168 L C 2.486 179.656 176.870 0.500 0.000 1.073 168 L CA 2.333 57.405 54.840 0.387 0.000 0.753 168 L CB -1.657 40.757 42.059 0.590 0.000 0.890 168 L HN 0.386 nan 8.230 nan 0.000 0.432 169 E N -0.022 120.528 120.200 0.583 0.000 2.085 169 E HA -0.278 4.074 4.350 0.002 0.000 0.194 169 E C 2.071 178.944 176.600 0.456 0.000 0.994 169 E CA 1.561 58.299 56.400 0.563 0.000 0.801 169 E CB 0.066 30.181 29.700 0.691 0.000 0.743 169 E HN 0.505 nan 8.360 nan 0.000 0.453 170 E N -0.840 119.585 120.200 0.374 0.000 2.107 170 E HA -0.198 4.153 4.350 0.002 0.000 0.191 170 E C 1.868 178.582 176.600 0.189 0.000 0.982 170 E CA 0.781 57.364 56.400 0.305 0.000 0.809 170 E CB -0.170 29.666 29.700 0.225 0.000 0.756 170 E HN 0.384 nan 8.360 nan 0.000 0.459 171 Y N -0.302 119.966 120.300 -0.054 0.000 2.242 171 Y HA -0.277 4.274 4.550 0.002 0.000 0.291 171 Y C 2.050 177.936 175.900 -0.024 0.000 1.137 171 Y CA 1.897 59.943 58.100 -0.090 0.000 1.181 171 Y CB -0.291 38.029 38.460 -0.233 0.000 0.989 171 Y HN 0.198 nan 8.280 nan 0.000 0.527 172 Y N -0.882 119.418 120.300 0.001 0.000 2.128 172 Y HA -0.330 4.221 4.550 0.002 0.000 0.284 172 Y C 1.738 177.277 175.900 -0.603 0.000 1.154 172 Y CA 2.072 59.877 58.100 -0.491 0.000 1.149 172 Y CB -0.925 36.881 38.460 -1.091 0.000 0.976 172 Y HN 0.202 nan 8.280 nan 0.000 0.505 173 W N 0.683 121.837 121.300 -0.244 0.000 2.436 173 W HA -0.086 4.575 4.660 0.002 0.000 0.284 173 W C 2.284 178.633 176.519 -0.283 0.000 1.225 173 W CA 0.599 57.770 57.345 -0.291 0.000 1.271 173 W CB -0.010 29.461 29.460 0.019 0.000 1.114 173 W HN -0.162 nan 8.180 nan 0.000 0.559 174 K N -0.177 120.204 120.400 -0.032 0.000 2.097 174 K HA -0.038 4.284 4.320 0.002 0.000 0.205 174 K C 1.032 177.449 176.600 -0.306 0.000 1.050 174 K CA 1.470 57.691 56.287 -0.110 0.000 0.938 174 K CB -0.878 31.553 32.500 -0.113 0.000 0.718 174 K HN 0.158 nan 8.250 nan 0.000 0.442 175 T N -0.695 113.562 114.554 -0.494 0.000 3.327 175 T HA 0.273 4.624 4.350 0.002 0.000 0.373 175 T C 0.514 174.810 174.700 -0.673 0.000 1.589 175 T CA -0.599 61.150 62.100 -0.584 0.000 1.497 175 T CB 0.329 69.004 68.868 -0.323 0.000 1.032 175 T HN -0.163 nan 8.240 nan 0.000 0.640 176 L N 2.798 123.506 121.223 -0.858 0.000 2.425 176 L HA 0.333 4.674 4.340 0.002 0.000 0.215 176 L C 1.070 177.548 176.870 -0.653 0.000 1.065 176 L CA 1.042 55.316 54.840 -0.944 0.000 0.842 176 L CB -0.297 40.919 42.059 -1.405 0.000 1.033 176 L HN 0.671 nan 8.230 nan 0.000 0.474 177 N N -1.929 116.389 118.700 -0.637 0.000 2.268 177 N HA -0.023 4.719 4.740 0.002 0.000 0.204 177 N C 0.582 176.015 175.510 -0.128 0.000 1.124 177 N CA 0.136 52.988 53.050 -0.329 0.000 0.838 177 N CB -0.214 38.166 38.487 -0.179 0.000 0.994 177 N HN 0.041 nan 8.380 nan 0.000 0.489 178 F N 0.026 119.920 119.950 -0.093 0.000 2.695 178 F HA 0.398 4.926 4.527 0.002 0.000 0.303 178 F C 0.250 176.033 175.800 -0.028 0.000 1.091 178 F CA -0.498 57.472 58.000 -0.049 0.000 1.300 178 F CB -0.173 38.795 39.000 -0.054 0.000 1.071 178 F HN -0.170 nan 8.300 nan 0.000 0.578 179 T N -0.962 113.644 114.554 0.087 0.000 2.883 179 T HA 0.414 4.765 4.350 0.002 0.000 0.301 179 T C -0.050 174.674 174.700 0.040 0.000 1.158 179 T CA -0.763 61.377 62.100 0.066 0.000 1.007 179 T CB 2.182 71.071 68.868 0.035 0.000 1.186 179 T HN -0.029 nan 8.240 nan 0.000 0.499 180 T N 0.375 114.986 114.554 0.095 0.000 3.336 180 T HA 0.504 4.855 4.350 0.002 0.000 0.384 180 T C -2.772 171.959 174.700 0.052 0.000 1.704 180 T CA -1.954 60.194 62.100 0.080 0.000 1.334 180 T CB -0.164 68.809 68.868 0.176 0.000 1.131 180 T HN 0.137 nan 8.240 nan 0.000 0.684 181 P HA 0.136 nan 4.420 nan 0.000 0.269 181 P C -0.453 176.720 177.300 -0.211 0.000 1.211 181 P CA -0.297 62.705 63.100 -0.164 0.000 0.781 181 P CB 0.409 31.975 31.700 -0.222 0.000 0.877 182 M N 2.839 122.183 119.600 -0.428 0.000 2.204 182 M HA 0.370 4.851 4.480 0.002 0.000 0.293 182 M C -1.754 174.501 176.300 -0.074 0.000 0.994 182 M CA -0.799 54.346 55.300 -0.259 0.000 0.925 182 M CB 1.091 33.473 32.600 -0.364 0.000 1.577 182 M HN 0.223 nan 8.290 nan 0.000 0.439 183 Y N 1.928 122.244 120.300 0.027 0.000 2.453 183 Y HA 0.654 5.206 4.550 0.002 0.000 0.326 183 Y C 0.719 176.736 175.900 0.195 0.000 1.186 183 Y CA -0.187 57.987 58.100 0.123 0.000 1.200 183 Y CB 2.060 40.550 38.460 0.050 0.000 1.247 183 Y HN 0.747 nan 8.280 nan 0.000 0.482 184 G N 2.925 111.953 108.800 0.380 0.000 3.860 184 G HA2 0.470 4.431 3.960 0.002 0.000 0.269 184 G HA3 0.470 4.431 3.960 0.002 0.000 0.269 184 G C -0.200 174.788 174.900 0.147 0.000 1.112 184 G CA -0.036 45.029 45.100 -0.058 0.000 1.674 184 G HN 0.893 nan 8.290 nan 0.000 0.628 185 A N 1.421 124.343 122.820 0.170 0.000 2.632 185 A HA 0.049 4.370 4.320 0.002 0.000 0.229 185 A C 0.717 178.264 177.584 -0.061 0.000 1.047 185 A CA 0.131 52.182 52.037 0.024 0.000 0.754 185 A CB 0.213 19.205 19.000 -0.014 0.000 0.969 185 A HN 0.606 nan 8.150 nan 0.000 0.509 186 D N 0.651 120.946 120.400 -0.176 0.000 2.795 186 D HA 0.041 4.682 4.640 0.002 0.000 0.221 186 D C -0.097 176.182 176.300 -0.035 0.000 1.108 186 D CA 1.471 55.309 54.000 -0.272 0.000 0.832 186 D CB 0.129 40.708 40.800 -0.369 0.000 1.183 186 D HN 0.505 nan 8.370 nan 0.000 0.503 187 T N 2.864 117.432 114.554 0.025 0.000 3.237 187 T HA 0.290 4.642 4.350 0.002 0.000 0.319 187 T C -2.573 172.076 174.700 -0.085 0.000 1.037 187 T CA -1.069 61.042 62.100 0.019 0.000 1.048 187 T CB 2.239 71.072 68.868 -0.059 0.000 1.081 187 T HN 0.042 nan 8.240 nan 0.000 0.455 188 P HA 0.417 nan 4.420 nan 0.000 0.264 188 P C 0.444 177.578 177.300 -0.276 0.000 1.179 188 P CA 0.923 63.721 63.100 -0.503 0.000 0.763 188 P CB 0.400 31.869 31.700 -0.387 0.000 0.806 189 G N -0.078 108.567 108.800 -0.258 0.000 2.369 189 G HA2 0.400 4.362 3.960 0.002 0.000 0.295 189 G HA3 0.400 4.362 3.960 0.002 0.000 0.295 189 G C -1.410 173.435 174.900 -0.091 0.000 1.298 189 G CA -0.002 45.007 45.100 -0.151 0.000 0.940 189 G HN 0.662 nan 8.290 nan 0.000 0.536 190 S N -1.793 113.868 115.700 -0.065 0.000 2.578 190 S HA 0.611 5.083 4.470 0.002 0.000 0.272 190 S C 0.197 174.738 174.600 -0.097 0.000 1.145 190 S CA 0.147 58.345 58.200 -0.003 0.000 0.835 190 S CB 1.186 64.461 63.200 0.125 0.000 1.104 190 S HN 1.897 nan 8.310 nan 0.000 0.458 191 I N -0.420 120.015 120.570 -0.225 0.000 4.154 191 I HA 0.545 4.717 4.170 0.002 0.000 0.334 191 I C -0.674 175.340 176.117 -0.172 0.000 1.371 191 I CA -0.348 60.757 61.300 -0.325 0.000 1.110 191 I CB -0.018 37.578 38.000 -0.673 0.000 1.085 191 I HN 0.312 nan 8.210 nan 0.000 0.398 192 F N 3.939 123.918 119.950 0.048 0.000 2.518 192 F HA 0.357 4.885 4.527 0.002 0.000 0.359 192 F C -1.723 174.113 175.800 0.060 0.000 1.118 192 F CA -1.696 56.379 58.000 0.124 0.000 1.287 192 F CB -0.242 38.861 39.000 0.172 0.000 1.132 192 F HN -0.134 nan 8.300 nan 0.000 0.587 193 P HA -0.088 nan 4.420 nan 0.000 0.260 193 P C 0.469 177.834 177.300 0.107 0.000 1.172 193 P CA 0.432 63.603 63.100 0.119 0.000 0.760 193 P CB 0.555 32.296 31.700 0.069 0.000 0.773 194 E N 3.472 123.712 120.200 0.067 0.000 2.058 194 E HA -0.151 4.200 4.350 0.002 0.000 0.194 194 E C 2.078 178.704 176.600 0.043 0.000 0.997 194 E CA 2.110 58.540 56.400 0.050 0.000 0.801 194 E CB -0.903 28.813 29.700 0.026 0.000 0.746 194 E HN 0.603 nan 8.360 nan 0.000 0.450 195 G N -0.096 108.725 108.800 0.035 0.000 2.882 195 G HA2 -0.050 3.911 3.960 0.002 0.000 0.206 195 G HA3 -0.050 3.911 3.960 0.002 0.000 0.206 195 G C 0.199 175.123 174.900 0.040 0.000 1.155 195 G CA -0.195 44.923 45.100 0.030 0.000 0.800 195 G HN 0.247 nan 8.290 nan 0.000 0.524 196 L N 0.472 121.727 121.223 0.054 0.000 2.260 196 L HA 0.410 4.752 4.340 0.002 0.000 0.289 196 L C 0.502 177.413 176.870 0.069 0.000 1.057 196 L CA -0.553 54.327 54.840 0.066 0.000 0.811 196 L CB 0.904 43.007 42.059 0.072 0.000 1.184 196 L HN -0.102 nan 8.230 nan 0.000 0.429 197 N N 2.897 121.648 118.700 0.084 0.000 2.332 197 N HA 0.098 4.839 4.740 0.002 0.000 0.190 197 N C -0.271 175.287 175.510 0.081 0.000 1.117 197 N CA 0.168 53.252 53.050 0.057 0.000 0.883 197 N CB 0.725 39.239 38.487 0.045 0.000 1.089 197 N HN 0.308 nan 8.380 nan 0.000 0.480 198 V N 2.105 122.144 119.914 0.208 0.000 2.508 198 V HA -0.014 4.107 4.120 0.002 0.000 0.281 198 V C 0.137 176.472 176.094 0.402 0.000 1.041 198 V CA -0.200 62.296 62.300 0.327 0.000 1.016 198 V CB -0.166 32.000 31.823 0.571 0.000 0.984 198 V HN 0.474 nan 8.190 nan 0.000 0.478 199 W N 3.108 124.245 121.300 -0.271 0.000 4.973 199 W HA -0.232 4.430 4.660 0.002 0.000 0.350 199 W C 0.990 177.204 176.519 -0.508 0.000 1.280 199 W CA 0.683 57.632 57.345 -0.659 0.000 0.854 199 W CB -1.256 27.505 29.460 -1.165 0.000 2.367 199 W HN 0.735 nan 8.180 nan 0.000 1.511 200 N N 0.770 119.339 118.700 -0.218 0.000 2.410 200 N HA 0.158 4.899 4.740 0.002 0.000 0.281 200 N C 0.974 176.256 175.510 -0.379 0.000 1.241 200 N CA 0.671 53.557 53.050 -0.274 0.000 0.998 200 N CB 0.552 38.969 38.487 -0.117 0.000 1.376 200 N HN 0.008 nan 8.380 nan 0.000 0.490 201 V N 2.708 122.337 119.914 -0.474 0.000 2.546 201 V HA -0.294 3.828 4.120 0.002 0.000 0.254 201 V C 2.144 178.189 176.094 -0.082 0.000 1.076 201 V CA 2.151 64.296 62.300 -0.258 0.000 1.087 201 V CB -0.981 30.848 31.823 0.010 0.000 0.674 201 V HN 0.722 nan 8.190 nan 0.000 0.470 202 A N -0.198 122.610 122.820 -0.020 0.000 1.897 202 A HA 0.172 4.493 4.320 0.002 0.000 0.215 202 A C 1.580 179.156 177.584 -0.013 0.000 1.181 202 A CA 1.699 53.766 52.037 0.050 0.000 0.620 202 A CB -0.264 18.811 19.000 0.126 0.000 0.821 202 A HN 0.604 nan 8.150 nan 0.000 0.443 203 K N 0.195 120.562 120.400 -0.056 0.000 2.616 203 K HA 0.689 5.010 4.320 0.002 0.000 0.241 203 K C -1.044 175.493 176.600 -0.105 0.000 0.961 203 K CA -0.355 55.898 56.287 -0.056 0.000 0.942 203 K CB 0.303 32.787 32.500 -0.027 0.000 1.153 203 K HN 0.327 nan 8.250 nan 0.000 0.452 204 L N 3.063 124.219 121.223 -0.112 0.000 2.317 204 L HA 0.576 4.917 4.340 0.002 0.000 0.281 204 L C -1.661 175.221 176.870 0.020 0.000 1.024 204 L CA -1.944 52.820 54.840 -0.127 0.000 0.810 204 L CB 1.766 43.659 42.059 -0.275 0.000 1.240 204 L HN 0.618 nan 8.230 nan 0.000 0.427 221 S N 0.068 115.725 115.700 -0.072 0.000 2.584 221 S HA 0.637 5.108 4.470 0.002 0.000 0.273 221 S C -0.372 174.105 174.600 -0.204 0.000 1.311 221 S CA -0.240 57.970 58.200 0.018 0.000 1.034 221 S CB 1.273 64.533 63.200 0.099 0.000 0.939 221 S HN 0.033 nan 8.310 nan 0.000 0.513 222 Y N 0.048 120.333 120.300 -0.025 0.000 2.570 222 Y HA 0.655 5.206 4.550 0.002 0.000 0.345 222 Y C -0.653 175.120 175.900 -0.212 0.000 1.014 222 Y CA -1.280 56.724 58.100 -0.159 0.000 1.063 222 Y CB 1.451 39.747 38.460 -0.273 0.000 1.272 222 Y HN 0.506 nan 8.280 nan 0.000 0.477 223 L N 2.632 123.775 121.223 -0.133 0.000 2.325 223 L HA 0.447 4.789 4.340 0.002 0.000 0.281 223 L C -1.229 175.483 176.870 -0.264 0.000 1.004 223 L CA -0.798 53.951 54.840 -0.152 0.000 0.823 223 L CB 0.576 42.560 42.059 -0.125 0.000 1.236 223 L HN 0.465 nan 8.230 nan 0.000 0.415 224 Y N 1.416 121.717 120.300 0.002 0.000 2.320 224 Y HA 0.658 5.209 4.550 0.002 0.000 0.324 224 Y C 0.511 176.319 175.900 -0.154 0.000 1.190 224 Y CA -0.866 57.255 58.100 0.036 0.000 1.215 224 Y CB 1.393 39.976 38.460 0.205 0.000 1.221 224 Y HN 0.606 nan 8.280 nan 0.000 0.486 225 A N 2.255 125.008 122.820 -0.113 0.000 2.394 225 A HA 0.597 4.918 4.320 0.002 0.000 0.333 225 A C 0.416 177.859 177.584 -0.235 0.000 1.397 225 A CA -0.423 51.315 52.037 -0.499 0.000 0.884 225 A CB -0.549 17.579 19.000 -1.454 0.000 1.147 225 A HN 0.917 nan 8.150 nan 0.000 0.505 226 G N 0.614 109.303 108.800 -0.186 0.000 2.491 226 G HA2 0.485 4.447 3.960 0.002 0.000 0.242 226 G HA3 0.485 4.447 3.960 0.002 0.000 0.242 226 G C -0.813 174.151 174.900 0.107 0.000 1.266 226 G CA 0.080 45.051 45.100 -0.214 0.000 0.844 226 G HN 0.674 nan 8.290 nan 0.000 0.571 227 L N 1.409 122.601 121.223 -0.051 0.000 2.526 227 L HA 0.316 4.657 4.340 0.002 0.000 0.263 227 L C -0.310 176.562 176.870 0.004 0.000 0.943 227 L CA -1.126 53.719 54.840 0.008 0.000 0.859 227 L CB 1.818 43.744 42.059 -0.221 0.000 1.313 227 L HN 0.814 nan 8.230 nan 0.000 0.406 228 W N 6.546 127.844 121.300 -0.004 0.000 2.550 228 W HA -0.074 4.588 4.660 0.003 0.000 0.339 228 W C 0.548 177.068 176.519 0.002 0.000 1.174 228 W CA 1.135 58.502 57.345 0.037 0.000 1.243 228 W CB 0.405 29.939 29.460 0.123 0.000 1.172 228 W HN 0.855 nan 8.180 nan 0.000 0.566 229 K N 1.583 121.508 120.400 -0.792 0.000 3.573 229 K HA -0.204 4.117 4.320 0.002 0.000 0.280 229 K C 0.413 176.764 176.600 -0.416 0.000 1.257 229 K CA 0.985 56.709 56.287 -0.939 0.000 0.990 229 K CB -1.760 30.028 32.500 -1.187 0.000 1.297 229 K HN 0.565 nan 8.250 nan 0.000 0.488 230 A N 1.913 124.552 122.820 -0.302 0.000 2.548 230 A HA 0.336 4.657 4.320 0.002 0.000 0.247 230 A C 0.230 177.784 177.584 -0.051 0.000 1.067 230 A CA 0.688 52.621 52.037 -0.172 0.000 0.757 230 A CB 0.244 19.046 19.000 -0.329 0.000 0.996 230 A HN 0.207 nan 8.150 nan 0.000 0.504 231 S N 1.095 116.813 115.700 0.030 0.000 2.536 231 S HA 0.725 5.196 4.470 0.002 0.000 0.298 231 S C -0.690 173.906 174.600 -0.008 0.000 1.083 231 S CA -0.465 57.681 58.200 -0.091 0.000 0.995 231 S CB 1.179 64.305 63.200 -0.122 0.000 1.058 231 S HN 0.691 nan 8.310 nan 0.000 0.488 232 F N 0.617 120.519 119.950 -0.079 0.000 2.375 232 F HA 0.686 5.214 4.527 0.002 0.000 0.361 232 F C 0.623 176.350 175.800 -0.121 0.000 1.117 232 F CA -1.039 56.864 58.000 -0.161 0.000 1.037 232 F CB 0.192 39.044 39.000 -0.247 0.000 1.192 232 F HN 0.552 nan 8.300 nan 0.000 0.452 233 S N 1.676 117.399 115.700 0.037 0.000 2.650 233 S HA 0.210 4.682 4.470 0.002 0.000 0.251 233 S C -0.528 174.187 174.600 0.192 0.000 1.325 233 S CA -0.682 57.564 58.200 0.076 0.000 0.967 233 S CB 0.254 63.539 63.200 0.142 0.000 1.000 233 S HN 0.662 nan 8.310 nan 0.000 0.584 234 W N 2.222 123.738 121.300 0.359 0.000 2.266 234 W HA 0.475 5.136 4.660 0.002 0.000 0.317 234 W C 0.864 177.608 176.519 0.376 0.000 1.310 234 W CA 0.465 58.018 57.345 0.346 0.000 1.207 234 W CB 0.309 30.018 29.460 0.415 0.000 1.199 234 W HN 0.816 nan 8.180 nan 0.000 0.544 235 H N 0.912 120.179 119.070 0.328 0.000 2.935 235 H HA 0.508 5.066 4.556 0.002 0.000 0.297 235 H C -2.057 173.277 175.328 0.011 0.000 1.423 235 H CA -1.304 54.867 56.048 0.206 0.000 1.161 235 H CB 0.399 30.197 29.762 0.061 0.000 1.841 235 H HN 0.416 nan 8.280 nan 0.000 0.506 236 L N 1.752 122.959 121.223 -0.027 0.000 2.385 236 L HA 0.259 4.600 4.340 0.002 0.000 0.273 236 L C 0.011 176.847 176.870 -0.056 0.000 0.990 236 L CA -1.068 53.630 54.840 -0.237 0.000 0.821 236 L CB 2.110 43.897 42.059 -0.454 0.000 1.279 236 L HN 0.521 nan 8.230 nan 0.000 0.412 237 E N 2.467 122.666 120.200 -0.002 0.000 2.604 237 E HA -0.075 4.276 4.350 0.002 0.000 0.267 237 E C -0.617 175.952 176.600 -0.052 0.000 0.970 237 E CA 0.427 56.847 56.400 0.034 0.000 0.956 237 E CB 0.369 30.059 29.700 -0.017 0.000 0.939 237 E HN 0.410 nan 8.360 nan 0.000 0.465 238 D N 1.996 122.385 120.400 -0.019 0.000 2.449 238 D HA 0.014 4.656 4.640 0.002 0.000 0.236 238 D C 1.272 177.527 176.300 -0.075 0.000 1.149 238 D CA 1.366 55.343 54.000 -0.039 0.000 0.878 238 D CB 0.415 41.202 40.800 -0.021 0.000 1.198 238 D HN 0.547 nan 8.370 nan 0.000 0.446 239 Q N 1.203 120.958 119.800 -0.076 0.000 2.348 239 Q HA -0.256 4.086 4.340 0.002 0.000 0.221 239 Q C 0.383 176.281 176.000 -0.170 0.000 0.735 239 Q CA 1.647 57.399 55.803 -0.086 0.000 1.351 239 Q CB -2.412 26.294 28.738 -0.053 0.000 1.640 239 Q HN 0.751 nan 8.270 nan 0.000 0.667 240 D N -1.231 119.018 120.400 -0.250 0.000 2.737 240 D HA -0.157 4.484 4.640 0.002 0.000 0.238 240 D C 0.333 176.368 176.300 -0.442 0.000 1.157 240 D CA 1.445 55.171 54.000 -0.457 0.000 0.694 240 D CB -1.443 38.886 40.800 -0.785 0.000 1.021 240 D HN 0.886 nan 8.370 nan 0.000 0.420 241 L N -0.895 120.132 121.223 -0.327 0.000 2.578 241 L HA 0.476 4.817 4.340 0.002 0.000 0.259 241 L C 1.053 177.626 176.870 -0.496 0.000 1.082 241 L CA -1.073 53.572 54.840 -0.324 0.000 0.843 241 L CB 0.320 42.282 42.059 -0.162 0.000 1.535 241 L HN -0.096 nan 8.230 nan 0.000 0.510 242 Y N -0.446 119.484 120.300 -0.616 0.000 2.418 242 Y HA 0.504 5.056 4.550 0.002 0.000 0.327 242 Y C 0.451 175.938 175.900 -0.688 0.000 1.309 242 Y CA -0.486 57.094 58.100 -0.867 0.000 1.423 242 Y CB 1.241 38.710 38.460 -1.652 0.000 1.423 242 Y HN 0.517 nan 8.280 nan 0.000 0.532 243 S N -0.167 115.361 115.700 -0.287 0.000 2.556 243 S HA 0.604 5.075 4.470 0.002 0.000 0.280 243 S C -1.658 173.098 174.600 0.260 0.000 1.141 243 S CA -0.999 57.241 58.200 0.067 0.000 0.883 243 S CB 0.061 63.297 63.200 0.061 0.000 1.103 243 S HN 0.529 nan 8.310 nan 0.000 0.453 244 I N 2.217 123.030 120.570 0.404 0.000 2.377 244 I HA 0.549 4.721 4.170 0.002 0.000 0.293 244 I C -0.190 176.140 176.117 0.355 0.000 0.987 244 I CA -0.761 60.773 61.300 0.389 0.000 1.185 244 I CB 1.521 39.763 38.000 0.403 0.000 1.341 244 I HN 0.724 nan 8.210 nan 0.000 0.455 245 N N 4.595 123.478 118.700 0.304 0.000 2.443 245 N HA 0.357 5.098 4.740 0.002 0.000 0.269 245 N C -1.646 174.076 175.510 0.354 0.000 0.985 245 N CA -0.466 52.779 53.050 0.325 0.000 0.921 245 N CB 1.075 39.752 38.487 0.316 0.000 1.195 245 N HN 0.541 nan 8.380 nan 0.000 0.492 246 Y N 4.467 124.830 120.300 0.104 0.000 2.341 246 Y HA 0.527 5.078 4.550 0.002 0.000 0.338 246 Y C -0.803 174.937 175.900 -0.268 0.000 0.965 246 Y CA -0.983 56.988 58.100 -0.214 0.000 1.108 246 Y CB 0.849 39.008 38.460 -0.500 0.000 1.180 246 Y HN 0.452 nan 8.280 nan 0.000 0.458 247 I N 7.456 127.458 120.570 -0.948 0.000 2.281 247 I HA 0.074 4.245 4.170 0.002 0.000 0.293 247 I C 0.928 176.463 176.117 -0.970 0.000 1.085 247 I CA -0.219 60.588 61.300 -0.822 0.000 1.257 247 I CB 0.458 38.001 38.000 -0.761 0.000 1.430 247 I HN 0.808 nan 8.210 nan 0.000 0.489 248 H N 6.467 125.237 119.070 -0.501 0.000 2.321 248 H HA -0.073 4.485 4.556 0.002 0.000 0.300 248 H C 0.102 175.497 175.328 0.112 0.000 1.087 248 H CA 1.649 57.632 56.048 -0.110 0.000 1.319 248 H CB 0.116 29.882 29.762 0.006 0.000 1.379 248 H HN 0.604 nan 8.280 nan 0.000 0.501 249 F N -3.127 116.846 119.950 0.039 0.000 2.741 249 F HA 0.533 5.062 4.527 0.002 0.000 0.311 249 F C 0.223 175.974 175.800 -0.081 0.000 1.149 249 F CA -0.391 57.636 58.000 0.044 0.000 0.930 249 F CB 0.969 40.124 39.000 0.259 0.000 1.312 249 F HN 0.328 nan 8.300 nan 0.000 0.450 250 G N 0.322 109.224 108.800 0.171 0.000 2.466 250 G HA2 0.460 4.421 3.960 0.002 0.000 0.316 250 G HA3 0.460 4.421 3.960 0.002 0.000 0.316 250 G C -0.581 174.293 174.900 -0.042 0.000 1.270 250 G CA -0.104 45.022 45.100 0.044 0.000 0.982 250 G HN 2.051 nan 8.290 nan 0.000 0.506 251 A N 1.323 124.088 122.820 -0.091 0.000 2.448 251 A HA 0.673 4.994 4.320 0.002 0.000 0.239 251 A C -1.075 176.269 177.584 -0.401 0.000 1.080 251 A CA 0.345 52.152 52.037 -0.384 0.000 0.779 251 A CB -0.233 18.491 19.000 -0.461 0.000 1.026 251 A HN 0.853 nan 8.150 nan 0.000 0.499 252 P HA 0.294 nan 4.420 nan 0.000 0.276 252 P C -0.890 176.301 177.300 -0.183 0.000 1.261 252 P CA -0.275 62.534 63.100 -0.484 0.000 0.800 252 P CB 0.706 31.884 31.700 -0.870 0.000 1.066 253 K N 0.376 120.715 120.400 -0.100 0.000 2.156 253 K HA 0.378 4.699 4.320 0.002 0.000 0.250 253 K C -0.085 176.530 176.600 0.025 0.000 0.955 253 K CA -0.693 55.592 56.287 -0.003 0.000 0.855 253 K CB 1.083 33.688 32.500 0.175 0.000 1.101 253 K HN 0.308 nan 8.250 nan 0.000 0.434 254 Q N 1.578 121.092 119.800 -0.477 0.000 2.257 254 Q HA 0.278 4.619 4.340 0.002 0.000 0.255 254 Q C -1.891 173.692 176.000 -0.696 0.000 0.920 254 Q CA -0.224 55.194 55.803 -0.642 0.000 0.927 254 Q CB 0.747 28.539 28.738 -1.576 0.000 1.229 254 Q HN 0.391 nan 8.270 nan 0.000 0.433 255 W N 3.983 124.955 121.300 -0.547 0.000 2.702 255 W HA 0.505 5.167 4.660 0.003 0.000 0.331 255 W C -1.284 174.951 176.519 -0.473 0.000 1.049 255 W CA -0.319 56.804 57.345 -0.370 0.000 1.230 255 W CB 1.328 30.733 29.460 -0.091 0.000 1.408 255 W HN 0.508 nan 8.180 nan 0.000 0.492 256 Y N 1.722 122.146 120.300 0.208 0.000 2.425 256 Y HA 0.608 5.159 4.550 0.002 0.000 0.344 256 Y C 0.188 176.273 175.900 0.308 0.000 0.969 256 Y CA -1.556 56.687 58.100 0.238 0.000 1.052 256 Y CB 2.144 40.718 38.460 0.189 0.000 1.215 256 Y HN 0.280 nan 8.280 nan 0.000 0.451 257 S N 2.850 118.877 115.700 0.546 0.000 2.540 257 S HA 0.722 5.194 4.470 0.002 0.000 0.275 257 S C -1.449 173.384 174.600 0.387 0.000 1.123 257 S CA -0.847 57.644 58.200 0.485 0.000 0.907 257 S CB 1.345 64.761 63.200 0.360 0.000 1.081 257 S HN 0.401 nan 8.310 nan 0.000 0.476 258 I N 2.418 123.166 120.570 0.296 0.000 2.315 258 I HA 0.409 4.580 4.170 0.002 0.000 0.291 258 I C -2.474 173.704 176.117 0.102 0.000 1.006 258 I CA -2.622 58.739 61.300 0.100 0.000 1.265 258 I CB 0.428 38.319 38.000 -0.181 0.000 1.387 258 I HN 0.417 nan 8.210 nan 0.000 0.475 259 P HA 0.046 nan 4.420 nan 0.000 0.262 259 P C 0.477 177.818 177.300 0.069 0.000 1.182 259 P CA 0.068 63.216 63.100 0.079 0.000 0.761 259 P CB 0.562 32.307 31.700 0.075 0.000 0.795 260 Q N 2.097 121.929 119.800 0.055 0.000 2.217 260 Q HA -0.250 4.091 4.340 0.002 0.000 0.209 260 Q C 1.499 177.543 176.000 0.074 0.000 0.988 260 Q CA 1.942 57.773 55.803 0.047 0.000 0.878 260 Q CB -0.514 28.248 28.738 0.040 0.000 0.909 260 Q HN 0.538 nan 8.270 nan 0.000 0.424 261 E N 0.063 120.314 120.200 0.085 0.000 2.153 261 E HA -0.146 4.205 4.350 0.002 0.000 0.194 261 E C 0.722 177.421 176.600 0.164 0.000 0.988 261 E CA 1.340 57.810 56.400 0.117 0.000 0.811 261 E CB -0.017 29.732 29.700 0.081 0.000 0.746 261 E HN 0.366 nan 8.360 nan 0.000 0.466 262 D N -0.615 119.867 120.400 0.136 0.000 2.349 262 D HA 0.012 4.654 4.640 0.002 0.000 0.214 262 D C 1.273 177.689 176.300 0.193 0.000 1.063 262 D CA 0.064 54.158 54.000 0.157 0.000 0.847 262 D CB 0.001 40.867 40.800 0.110 0.000 0.933 262 D HN 0.232 nan 8.370 nan 0.000 0.513 263 R N -0.208 120.377 120.500 0.142 0.000 2.293 263 R HA -0.051 4.290 4.340 0.002 0.000 0.219 263 R C 0.891 177.228 176.300 0.061 0.000 1.091 263 R CA 0.941 57.113 56.100 0.120 0.000 1.004 263 R CB -0.495 29.782 30.300 -0.037 0.000 0.865 263 R HN 0.147 nan 8.270 nan 0.000 0.469 264 F N 1.116 121.218 119.950 0.253 0.000 2.437 264 F HA 0.246 4.774 4.527 0.002 0.000 0.288 264 F C 2.209 178.130 175.800 0.201 0.000 1.085 264 F CA 0.388 58.534 58.000 0.243 0.000 1.430 264 F CB 0.104 39.192 39.000 0.146 0.000 1.120 264 F HN -0.168 nan 8.300 nan 0.000 0.556 265 K N 0.115 120.713 120.400 0.331 0.000 2.032 265 K HA -0.214 4.107 4.320 0.002 0.000 0.209 265 K C 2.019 178.742 176.600 0.205 0.000 1.048 265 K CA 1.903 58.317 56.287 0.210 0.000 0.927 265 K CB -0.715 31.872 32.500 0.145 0.000 0.712 265 K HN 0.195 nan 8.250 nan 0.000 0.441 266 F N 1.179 121.162 119.950 0.054 0.000 2.126 266 F HA -0.293 4.235 4.527 0.002 0.000 0.299 266 F C 2.226 178.059 175.800 0.054 0.000 1.096 266 F CA 1.416 59.395 58.000 -0.035 0.000 1.255 266 F CB -0.448 38.450 39.000 -0.171 0.000 0.997 266 F HN 0.086 nan 8.300 nan 0.000 0.479 267 Y N 0.785 121.112 120.300 0.045 0.000 2.097 267 Y HA -0.300 4.251 4.550 0.002 0.000 0.282 267 Y C 2.507 178.364 175.900 -0.072 0.000 1.152 267 Y CA 1.152 59.215 58.100 -0.062 0.000 1.136 267 Y CB -0.155 38.329 38.460 0.040 0.000 0.975 267 Y HN -0.095 nan 8.280 nan 0.000 0.498 268 K N 0.424 120.864 120.400 0.067 0.000 2.032 268 K HA -0.241 4.080 4.320 0.002 0.000 0.209 268 K C 1.912 178.491 176.600 -0.035 0.000 1.048 268 K CA 1.629 57.886 56.287 -0.050 0.000 0.927 268 K CB -1.131 31.372 32.500 0.006 0.000 0.712 268 K HN 0.393 nan 8.250 nan 0.000 0.441 269 F N 1.336 121.198 119.950 -0.146 0.000 2.202 269 F HA -0.200 4.329 4.527 0.003 0.000 0.301 269 F C 1.974 177.631 175.800 -0.238 0.000 1.082 269 F CA 1.299 59.181 58.000 -0.197 0.000 1.313 269 F CB -0.010 38.852 39.000 -0.229 0.000 1.024 269 F HN -0.054 nan 8.300 nan 0.000 0.495 270 M N -0.292 119.171 119.600 -0.227 0.000 2.419 270 M HA -0.102 4.379 4.480 0.002 0.000 0.264 270 M C 1.890 178.169 176.300 -0.034 0.000 1.082 270 M CA 1.137 56.309 55.300 -0.213 0.000 1.119 270 M CB -0.913 31.558 32.600 -0.214 0.000 1.398 270 M HN 0.336 nan 8.290 nan 0.000 0.453 271 Q N -0.346 119.446 119.800 -0.014 0.000 2.245 271 Q HA -0.139 4.203 4.340 0.002 0.000 0.201 271 Q C 1.634 177.543 176.000 -0.152 0.000 0.955 271 Q CA 0.809 56.626 55.803 0.024 0.000 0.870 271 Q CB 0.146 28.858 28.738 -0.043 0.000 0.945 271 Q HN 0.384 nan 8.270 nan 0.000 0.461 272 E N 1.292 121.325 120.200 -0.279 0.000 1.995 272 E HA -0.159 4.192 4.350 0.002 0.000 0.207 272 E C 0.103 176.438 176.600 -0.442 0.000 1.016 272 E CA 1.059 57.241 56.400 -0.363 0.000 0.865 272 E CB -0.024 29.374 29.700 -0.504 0.000 0.797 272 E HN 0.142 nan 8.360 nan 0.000 0.491 273 Q N -0.646 118.747 119.800 -0.679 0.000 2.386 273 Q HA 0.144 4.485 4.340 0.002 0.000 0.282 273 Q C -0.652 174.872 176.000 -0.794 0.000 1.050 273 Q CA 0.583 55.841 55.803 -0.910 0.000 0.918 273 Q CB -0.006 27.942 28.738 -1.317 0.000 1.266 273 Q HN 0.282 nan 8.270 nan 0.000 0.423 274 F N -0.521 119.250 119.950 -0.298 0.000 2.985 274 F HA -0.182 4.346 4.527 0.002 0.000 0.303 274 F C -1.976 173.626 175.800 -0.330 0.000 0.976 274 F CA 0.078 57.889 58.000 -0.315 0.000 1.013 274 F CB -1.566 37.160 39.000 -0.457 0.000 1.060 274 F HN 0.573 nan 8.300 nan 0.000 0.780 275 P HA -0.094 nan 4.420 nan 0.000 0.223 275 P C 1.355 178.610 177.300 -0.076 0.000 1.151 275 P CA 1.472 64.503 63.100 -0.114 0.000 0.787 275 P CB 0.252 31.883 31.700 -0.115 0.000 0.788 276 E N 0.243 120.406 120.200 -0.062 0.000 2.118 276 E HA -0.207 4.144 4.350 0.002 0.000 0.195 276 E C 1.714 178.290 176.600 -0.039 0.000 0.992 276 E CA 1.323 57.702 56.400 -0.035 0.000 0.804 276 E CB -0.748 28.943 29.700 -0.015 0.000 0.741 276 E HN 0.365 nan 8.360 nan 0.000 0.458 277 E N 0.066 120.195 120.200 -0.119 0.000 2.299 277 E HA 0.079 4.430 4.350 0.002 0.000 0.193 277 E C 1.682 178.290 176.600 0.014 0.000 0.998 277 E CA 0.765 57.074 56.400 -0.151 0.000 0.851 277 E CB -0.075 29.314 29.700 -0.519 0.000 0.795 277 E HN 0.284 nan 8.360 nan 0.000 0.492 278 A N 1.002 123.827 122.820 0.008 0.000 2.225 278 A HA -0.164 4.158 4.320 0.002 0.000 0.215 278 A C 1.423 179.088 177.584 0.136 0.000 1.164 278 A CA 1.029 53.186 52.037 0.199 0.000 0.710 278 A CB -0.130 18.920 19.000 0.083 0.000 0.780 278 A HN -0.031 nan 8.150 nan 0.000 0.473 279 K N 0.870 121.324 120.400 0.091 0.000 2.139 279 K HA -0.005 4.316 4.320 0.002 0.000 0.217 279 K C 1.009 177.664 176.600 0.092 0.000 1.025 279 K CA 0.977 57.305 56.287 0.069 0.000 0.947 279 K CB -1.031 31.492 32.500 0.038 0.000 0.897 279 K HN 0.596 nan 8.250 nan 0.000 0.457 280 N N 0.919 119.672 118.700 0.089 0.000 2.471 280 N HA -0.038 4.704 4.740 0.002 0.000 0.205 280 N C -0.438 175.151 175.510 0.132 0.000 1.251 280 N CA 0.021 53.126 53.050 0.092 0.000 0.843 280 N CB -0.504 38.025 38.487 0.070 0.000 1.044 280 N HN -0.009 nan 8.380 nan 0.000 0.461 281 C N 1.435 120.851 119.300 0.194 0.000 2.446 281 C HA 0.402 4.864 4.460 0.002 0.000 0.329 281 C C -1.368 173.755 174.990 0.221 0.000 1.166 281 C CA -0.953 58.220 59.018 0.258 0.000 1.341 281 C CB 2.238 30.252 27.740 0.456 0.000 1.970 281 C HN 0.259 nan 8.230 nan 0.000 0.452 282 P HA 0.109 nan 4.420 nan 0.000 0.234 282 P C -0.161 177.180 177.300 0.067 0.000 1.175 282 P CA 1.173 64.336 63.100 0.106 0.000 0.801 282 P CB 0.639 32.394 31.700 0.091 0.000 0.891 283 E N 0.089 120.308 120.200 0.032 0.000 2.759 283 E HA 0.142 4.493 4.350 0.002 0.000 0.318 283 E C -0.424 176.191 176.600 0.025 0.000 1.093 283 E CA -0.326 56.040 56.400 -0.058 0.000 0.762 283 E CB 0.442 30.141 29.700 -0.002 0.000 1.543 283 E HN 0.150 nan 8.360 nan 0.000 0.381 284 F N -0.710 119.339 119.950 0.164 0.000 2.731 284 F HA 0.301 4.829 4.527 0.002 0.000 0.298 284 F C 1.278 177.262 175.800 0.306 0.000 1.106 284 F CA -0.315 57.809 58.000 0.207 0.000 1.329 284 F CB -0.204 38.916 39.000 0.200 0.000 1.100 284 F HN 0.159 nan 8.300 nan 0.000 0.592 285 L N 0.318 121.694 121.223 0.255 0.000 2.465 285 L HA 0.083 4.424 4.340 0.002 0.000 0.224 285 L C 1.380 178.453 176.870 0.339 0.000 1.145 285 L CA 0.909 55.972 54.840 0.373 0.000 0.834 285 L CB -0.350 41.788 42.059 0.133 0.000 0.944 285 L HN 0.156 nan 8.230 nan 0.000 0.451 286 R N -2.576 118.062 120.500 0.230 0.000 2.565 286 R HA 0.184 4.526 4.340 0.002 0.000 0.347 286 R C 1.471 177.851 176.300 0.133 0.000 1.010 286 R CA 0.478 56.679 56.100 0.168 0.000 1.126 286 R CB 0.060 30.428 30.300 0.113 0.000 1.331 286 R HN 0.381 nan 8.270 nan 0.000 0.552 287 H N 0.671 119.855 119.070 0.190 0.000 2.326 287 H HA 0.347 4.905 4.556 0.002 0.000 0.272 287 H C 0.476 175.860 175.328 0.094 0.000 0.949 287 H CA 0.248 56.385 56.048 0.148 0.000 1.175 287 H CB 0.453 30.335 29.762 0.200 0.000 1.462 287 H HN -0.090 nan 8.280 nan 0.000 0.514 288 K N 0.467 120.947 120.400 0.132 0.000 2.258 288 K HA 0.602 4.924 4.320 0.002 0.000 0.236 288 K C -0.683 175.679 176.600 -0.396 0.000 1.008 288 K CA -0.654 55.522 56.287 -0.186 0.000 0.869 288 K CB 1.856 34.144 32.500 -0.354 0.000 1.171 288 K HN 0.269 nan 8.250 nan 0.000 0.447 289 M N 2.287 121.520 119.600 -0.611 0.000 2.113 289 M HA 0.400 4.882 4.480 0.002 0.000 0.352 289 M C -1.155 174.744 176.300 -0.668 0.000 1.170 289 M CA -0.107 54.942 55.300 -0.418 0.000 1.053 289 M CB -0.281 32.182 32.600 -0.229 0.000 1.601 289 M HN 0.404 nan 8.290 nan 0.000 0.459 290 F N 3.536 123.565 119.950 0.131 0.000 2.547 290 F HA 0.629 5.157 4.527 0.002 0.000 0.316 290 F C -0.414 175.640 175.800 0.424 0.000 1.121 290 F CA -0.678 57.424 58.000 0.170 0.000 0.911 290 F CB 1.580 40.628 39.000 0.079 0.000 1.179 290 F HN 0.376 nan 8.300 nan 0.000 0.443 291 L N 3.176 124.774 121.223 0.624 0.000 2.329 291 L HA 0.912 5.253 4.340 0.002 0.000 0.279 291 L C -0.447 176.964 176.870 0.901 0.000 1.014 291 L CA -0.924 54.355 54.840 0.732 0.000 0.814 291 L CB 1.869 44.245 42.059 0.528 0.000 1.257 291 L HN 0.778 nan 8.230 nan 0.000 0.424 292 A N 1.608 125.083 122.820 1.092 0.000 2.408 292 A HA 0.612 4.933 4.320 0.002 0.000 0.295 292 A C -0.246 177.611 177.584 0.454 0.000 1.040 292 A CA -0.561 51.896 52.037 0.700 0.000 0.707 292 A CB 1.605 20.871 19.000 0.444 0.000 1.235 292 A HN 0.682 nan 8.150 nan 0.000 0.418 293 S N 2.990 118.527 115.700 -0.272 0.000 2.576 293 S HA 0.409 4.881 4.470 0.002 0.000 0.276 293 S C -1.869 172.486 174.600 -0.408 0.000 1.339 293 S CA -0.604 56.999 58.200 -0.995 0.000 1.039 293 S CB 0.710 62.993 63.200 -1.527 0.000 0.902 293 S HN 0.403 nan 8.310 nan 0.000 0.516 294 P HA -0.052 nan 4.420 nan 0.000 0.213 294 P C 1.111 178.319 177.300 -0.154 0.000 1.170 294 P CA 1.117 64.115 63.100 -0.170 0.000 0.893 294 P CB -0.045 31.586 31.700 -0.114 0.000 0.784 295 K N -0.653 119.638 120.400 -0.182 0.000 2.144 295 K HA -0.197 4.125 4.320 0.002 0.000 0.209 295 K C 1.923 178.438 176.600 -0.142 0.000 1.047 295 K CA 1.309 57.518 56.287 -0.130 0.000 0.927 295 K CB -1.440 30.981 32.500 -0.132 0.000 0.716 295 K HN 0.107 nan 8.250 nan 0.000 0.454 296 L N 0.339 121.444 121.223 -0.197 0.000 2.023 296 L HA -0.025 4.316 4.340 0.002 0.000 0.205 296 L C 1.744 178.479 176.870 -0.225 0.000 1.073 296 L CA 1.496 56.231 54.840 -0.174 0.000 0.745 296 L CB -0.545 41.418 42.059 -0.160 0.000 0.900 296 L HN 0.152 nan 8.230 nan 0.000 0.435 297 L N -0.422 120.650 121.223 -0.251 0.000 2.012 297 L HA -0.243 4.098 4.340 0.002 0.000 0.210 297 L C 2.801 179.534 176.870 -0.230 0.000 1.073 297 L CA 1.306 55.947 54.840 -0.332 0.000 0.748 297 L CB -0.930 41.007 42.059 -0.202 0.000 0.891 297 L HN 0.396 nan 8.230 nan 0.000 0.431 298 Q N 0.878 120.601 119.800 -0.129 0.000 2.062 298 Q HA -0.247 4.094 4.340 0.002 0.000 0.209 298 Q C 1.306 177.253 176.000 -0.089 0.000 0.996 298 Q CA 1.925 57.683 55.803 -0.075 0.000 0.859 298 Q CB -0.636 28.081 28.738 -0.036 0.000 0.920 298 Q HN 0.713 nan 8.270 nan 0.000 0.415 299 E N 0.434 120.572 120.200 -0.103 0.000 2.545 299 E HA 0.078 4.429 4.350 0.002 0.000 0.271 299 E C 0.152 176.681 176.600 -0.118 0.000 1.508 299 E CA -0.029 56.319 56.400 -0.086 0.000 1.774 299 E CB -0.098 29.563 29.700 -0.065 0.000 1.460 299 E HN 0.170 nan 8.360 nan 0.000 0.449 300 N N 0.105 118.708 118.700 -0.163 0.000 2.127 300 N HA 0.065 4.806 4.740 0.002 0.000 0.229 300 N C 0.487 175.905 175.510 -0.153 0.000 1.374 300 N CA 0.514 53.444 53.050 -0.199 0.000 0.763 300 N CB 1.446 39.645 38.487 -0.479 0.000 1.269 300 N HN 0.470 nan 8.380 nan 0.000 0.516 301 G N 1.518 110.259 108.800 -0.098 0.000 2.162 301 G HA2 -0.260 3.701 3.960 0.002 0.000 0.260 301 G HA3 -0.260 3.701 3.960 0.002 0.000 0.260 301 G C 0.017 174.888 174.900 -0.048 0.000 0.976 301 G CA 0.183 45.252 45.100 -0.052 0.000 0.655 301 G HN 0.335 nan 8.290 nan 0.000 0.533 302 I N 1.230 121.743 120.570 -0.095 0.000 2.359 302 I HA 0.371 4.543 4.170 0.002 0.000 0.284 302 I C 0.767 176.867 176.117 -0.027 0.000 1.018 302 I CA -1.026 60.239 61.300 -0.058 0.000 1.173 302 I CB 0.954 38.884 38.000 -0.117 0.000 1.326 302 I HN 0.006 nan 8.210 nan 0.000 0.462 303 R N 3.835 124.345 120.500 0.017 0.000 2.623 303 R HA 0.266 4.608 4.340 0.002 0.000 0.271 303 R C -0.475 175.867 176.300 0.070 0.000 1.043 303 R CA 0.076 56.202 56.100 0.043 0.000 1.083 303 R CB 0.674 31.009 30.300 0.057 0.000 0.974 303 R HN 0.614 nan 8.270 nan 0.000 0.436 304 C N 3.761 123.124 119.300 0.106 0.000 2.505 304 C HA 0.366 4.828 4.460 0.002 0.000 0.342 304 C C -1.086 174.047 174.990 0.239 0.000 1.121 304 C CA -1.018 58.112 59.018 0.188 0.000 1.306 304 C CB 0.450 28.307 27.740 0.196 0.000 1.897 304 C HN 0.800 nan 8.230 nan 0.000 0.446 305 N N 3.874 122.737 118.700 0.272 0.000 2.525 305 N HA 0.428 5.169 4.740 0.002 0.000 0.271 305 N C -0.477 175.255 175.510 0.370 0.000 1.194 305 N CA 0.187 53.398 53.050 0.267 0.000 0.964 305 N CB 1.022 39.640 38.487 0.218 0.000 1.126 305 N HN 0.853 nan 8.380 nan 0.000 0.452 306 E N 0.322 120.714 120.200 0.319 0.000 2.275 306 E HA 0.663 5.014 4.350 0.002 0.000 0.270 306 E C -1.230 175.495 176.600 0.208 0.000 0.882 306 E CA -0.813 55.790 56.400 0.338 0.000 0.758 306 E CB 1.948 31.932 29.700 0.474 0.000 1.195 306 E HN 0.340 nan 8.360 nan 0.000 0.419 307 I N 1.663 122.325 120.570 0.153 0.000 2.918 307 I HA 0.298 4.470 4.170 0.002 0.000 0.301 307 I C -1.838 174.353 176.117 0.123 0.000 1.312 307 I CA -0.914 60.462 61.300 0.125 0.000 1.007 307 I CB 2.567 40.619 38.000 0.085 0.000 1.281 307 I HN 0.524 nan 8.210 nan 0.000 0.440 308 V N 5.881 125.871 119.914 0.126 0.000 2.350 308 V HA 0.323 4.444 4.120 0.002 0.000 0.276 308 V C -0.102 176.081 176.094 0.149 0.000 1.028 308 V CA -0.501 61.858 62.300 0.099 0.000 0.860 308 V CB 0.904 32.748 31.823 0.035 0.000 0.990 308 V HN 0.698 nan 8.190 nan 0.000 0.453 309 H N 4.720 123.799 119.070 0.015 0.000 2.723 309 H HA 0.403 4.960 4.556 0.002 0.000 0.294 309 H C -0.416 174.832 175.328 -0.134 0.000 1.079 309 H CA -0.604 55.427 56.048 -0.029 0.000 1.411 309 H CB 0.439 30.206 29.762 0.007 0.000 1.439 309 H HN 0.768 nan 8.280 nan 0.000 0.474 310 H N 2.174 121.273 119.070 0.048 0.000 2.559 310 H HA 0.077 4.634 4.556 0.002 0.000 0.343 310 H C -0.272 174.912 175.328 -0.240 0.000 1.209 310 H CA -0.740 55.241 56.048 -0.111 0.000 1.287 310 H CB 0.880 30.621 29.762 -0.036 0.000 1.650 310 H HN 0.674 nan 8.280 nan 0.000 0.567 311 E N 0.523 120.681 120.200 -0.070 0.000 2.417 311 E HA 0.104 4.455 4.350 0.002 0.000 0.261 311 E C 0.417 176.946 176.600 -0.118 0.000 1.000 311 E CA 0.857 57.161 56.400 -0.159 0.000 0.919 311 E CB -0.061 29.621 29.700 -0.029 0.000 0.955 311 E HN 0.917 nan 8.360 nan 0.000 0.455 312 G N 3.690 112.298 108.800 -0.320 0.000 2.157 312 G HA2 -0.266 3.696 3.960 0.002 0.000 0.248 312 G HA3 -0.266 3.696 3.960 0.002 0.000 0.248 312 G C -0.097 174.886 174.900 0.140 0.000 0.979 312 G CA 0.349 45.422 45.100 -0.045 0.000 0.650 312 G HN 0.593 nan 8.290 nan 0.000 0.529 313 E N -0.991 119.192 120.200 -0.029 0.000 2.222 313 E HA 0.712 5.063 4.350 0.002 0.000 0.267 313 E C -0.852 175.898 176.600 0.251 0.000 0.963 313 E CA -0.901 55.623 56.400 0.207 0.000 0.837 313 E CB 1.168 31.019 29.700 0.251 0.000 1.183 313 E HN 0.106 nan 8.360 nan 0.000 0.403 314 F N 1.277 121.392 119.950 0.274 0.000 2.469 314 F HA 0.399 4.927 4.527 0.002 0.000 0.332 314 F C 0.090 175.798 175.800 -0.153 0.000 1.103 314 F CA -0.775 57.350 58.000 0.209 0.000 0.979 314 F CB 1.175 40.321 39.000 0.243 0.000 1.137 314 F HN 0.098 nan 8.300 nan 0.000 0.463 315 M N 4.794 124.285 119.600 -0.182 0.000 2.383 315 M HA 0.488 4.970 4.480 0.002 0.000 0.325 315 M C -0.857 175.354 176.300 -0.149 0.000 1.092 315 M CA -0.465 54.553 55.300 -0.470 0.000 0.961 315 M CB 2.066 33.903 32.600 -1.271 0.000 1.672 315 M HN 0.424 nan 8.290 nan 0.000 0.438 316 I N 2.591 123.117 120.570 -0.073 0.000 2.411 316 I HA 0.239 4.410 4.170 0.002 0.000 0.284 316 I C 0.379 176.490 176.117 -0.010 0.000 1.012 316 I CA -0.677 60.643 61.300 0.033 0.000 1.119 316 I CB 1.943 40.016 38.000 0.122 0.000 1.261 316 I HN 0.669 nan 8.210 nan 0.000 0.448 317 T N 2.532 117.020 114.554 -0.110 0.000 2.869 317 T HA 0.455 4.806 4.350 0.002 0.000 0.295 317 T C -0.596 174.002 174.700 -0.169 0.000 0.987 317 T CA -0.153 61.880 62.100 -0.111 0.000 1.109 317 T CB 0.691 69.379 68.868 -0.301 0.000 0.932 317 T HN 0.215 nan 8.240 nan 0.000 0.518 318 Y N 2.354 122.564 120.300 -0.150 0.000 2.496 318 Y HA 0.480 5.031 4.550 0.002 0.000 0.331 318 Y C -2.179 173.477 175.900 -0.408 0.000 1.140 318 Y CA -2.708 55.207 58.100 -0.308 0.000 1.166 318 Y CB 1.132 39.511 38.460 -0.134 0.000 1.249 318 Y HN 0.515 nan 8.280 nan 0.000 0.479 319 P HA -0.000 nan 4.420 nan 0.000 0.264 319 P C -1.193 175.919 177.300 -0.315 0.000 1.193 319 P CA 0.668 63.423 63.100 -0.575 0.000 0.763 319 P CB -0.031 31.301 31.700 -0.614 0.000 0.810 320 Y N 0.134 120.270 120.300 -0.274 0.000 4.490 320 Y HA -0.185 4.366 4.550 0.002 0.000 0.233 320 Y C 1.093 176.800 175.900 -0.322 0.000 1.101 320 Y CA 1.057 58.952 58.100 -0.341 0.000 2.010 320 Y CB -2.474 35.844 38.460 -0.237 0.000 1.622 320 Y HN 0.513 nan 8.280 nan 0.000 0.675 321 G N -0.105 108.606 108.800 -0.149 0.000 3.102 321 G HA2 0.460 4.421 3.960 0.002 0.000 0.345 321 G HA3 0.460 4.421 3.960 0.002 0.000 0.345 321 G C -0.531 174.389 174.900 0.032 0.000 1.200 321 G CA -0.564 44.526 45.100 -0.017 0.000 1.163 321 G HN 0.268 nan 8.290 nan 0.000 0.465 322 Y N 3.396 123.701 120.300 0.009 0.000 2.811 322 Y HA 0.076 4.627 4.550 0.002 0.000 0.334 322 Y C 1.507 177.552 175.900 0.242 0.000 1.247 322 Y CA 0.539 58.632 58.100 -0.010 0.000 1.526 322 Y CB 0.404 38.700 38.460 -0.273 0.000 1.284 322 Y HN 0.631 nan 8.280 nan 0.000 0.586 323 H N 0.762 120.014 119.070 0.303 0.000 2.961 323 H HA 0.924 5.481 4.556 0.002 0.000 0.371 323 H C -1.517 173.701 175.328 -0.183 0.000 1.190 323 H CA -1.176 54.952 56.048 0.134 0.000 1.138 323 H CB 1.584 31.465 29.762 0.199 0.000 1.816 323 H HN 0.696 nan 8.280 nan 0.000 0.551 324 A N 0.684 123.311 122.820 -0.323 0.000 2.586 324 A HA 0.833 5.154 4.320 0.002 0.000 0.290 324 A C -0.554 176.682 177.584 -0.581 0.000 1.086 324 A CA -0.187 51.547 52.037 -0.506 0.000 0.665 324 A CB 1.472 19.704 19.000 -1.279 0.000 1.279 324 A HN 1.474 nan 8.150 nan 0.000 0.423 325 G N -1.462 106.640 108.800 -1.162 0.000 2.399 325 G HA2 0.714 4.676 3.960 0.002 0.000 0.256 325 G HA3 0.714 4.676 3.960 0.002 0.000 0.256 325 G C -1.170 172.848 174.900 -1.470 0.000 1.236 325 G CA 0.417 44.759 45.100 -1.264 0.000 0.914 325 G HN 2.221 nan 8.290 nan 0.000 0.482 326 F N -1.350 117.805 119.950 -1.324 0.000 2.741 326 F HA 0.724 5.252 4.527 0.002 0.000 0.313 326 F C -1.007 174.394 175.800 -0.666 0.000 1.153 326 F CA -1.576 55.830 58.000 -0.991 0.000 0.931 326 F CB 0.972 39.256 39.000 -1.194 0.000 1.335 326 F HN 0.434 nan 8.300 nan 0.000 0.460 327 N N 0.334 118.874 118.700 -0.266 0.000 2.487 327 N HA 0.201 4.943 4.740 0.002 0.000 0.292 327 N C -0.834 174.658 175.510 -0.029 0.000 1.108 327 N CA -0.433 52.500 53.050 -0.195 0.000 0.956 327 N CB 1.543 39.934 38.487 -0.159 0.000 1.176 327 N HN 0.734 nan 8.380 nan 0.000 0.484 328 Y N 0.299 120.619 120.300 0.034 0.000 2.461 328 Y HA 0.253 4.804 4.550 0.002 0.000 0.277 328 Y C 1.510 177.528 175.900 0.197 0.000 1.182 328 Y CA 0.106 58.331 58.100 0.209 0.000 1.276 328 Y CB 0.287 38.595 38.460 -0.253 0.000 1.087 328 Y HN 0.793 nan 8.280 nan 0.000 0.519 329 G N -1.147 107.830 108.800 0.296 0.000 2.325 329 G HA2 -0.137 3.825 3.960 0.002 0.000 0.285 329 G HA3 -0.137 3.825 3.960 0.002 0.000 0.285 329 G C -1.629 173.405 174.900 0.224 0.000 1.303 329 G CA -1.276 44.013 45.100 0.316 0.000 0.970 329 G HN -0.109 nan 8.290 nan 0.000 0.490 330 Y N 3.271 123.677 120.300 0.177 0.000 2.916 330 Y HA 0.335 4.887 4.550 0.002 0.000 0.344 330 Y C 0.917 176.906 175.900 0.147 0.000 1.282 330 Y CA 0.916 59.143 58.100 0.212 0.000 1.604 330 Y CB -0.175 38.434 38.460 0.249 0.000 1.207 330 Y HN 0.871 nan 8.280 nan 0.000 0.561 331 N N 4.570 123.013 118.700 -0.429 0.000 3.127 331 N HA 0.366 5.107 4.740 0.002 0.000 0.239 331 N C -2.634 172.461 175.510 -0.691 0.000 1.407 331 N CA -1.016 51.663 53.050 -0.619 0.000 0.891 331 N CB 1.261 39.524 38.487 -0.373 0.000 1.447 331 N HN 0.538 nan 8.380 nan 0.000 0.507 332 L N 0.889 121.538 121.223 -0.956 0.000 2.349 332 L HA 0.837 5.178 4.340 0.002 0.000 0.278 332 L C -0.985 175.646 176.870 -0.399 0.000 0.996 332 L CA -0.269 54.139 54.840 -0.721 0.000 0.825 332 L CB 1.208 42.673 42.059 -0.990 0.000 1.243 332 L HN 0.900 nan 8.230 nan 0.000 0.412 333 A N 4.133 126.881 122.820 -0.119 0.000 2.380 333 A HA 0.819 5.140 4.320 0.002 0.000 0.315 333 A C -1.054 176.682 177.584 0.254 0.000 1.101 333 A CA -0.564 51.502 52.037 0.048 0.000 0.771 333 A CB 1.360 20.401 19.000 0.068 0.000 1.287 333 A HN 0.711 nan 8.150 nan 0.000 0.436 334 E N 0.402 120.786 120.200 0.306 0.000 2.256 334 E HA 0.609 4.961 4.350 0.002 0.000 0.268 334 E C -0.968 175.881 176.600 0.415 0.000 0.877 334 E CA -0.421 56.209 56.400 0.382 0.000 0.757 334 E CB 1.576 31.624 29.700 0.581 0.000 1.183 334 E HN 0.854 nan 8.360 nan 0.000 0.418 335 S N 2.086 118.021 115.700 0.392 0.000 2.541 335 S HA 0.734 5.205 4.470 0.002 0.000 0.271 335 S C -0.757 174.045 174.600 0.338 0.000 1.133 335 S CA -0.557 57.880 58.200 0.394 0.000 0.876 335 S CB 1.408 64.898 63.200 0.484 0.000 1.105 335 S HN 0.607 nan 8.310 nan 0.000 0.470 336 V N -0.490 119.606 119.914 0.303 0.000 3.130 336 V HA 0.710 4.832 4.120 0.002 0.000 0.310 336 V C -1.133 175.126 176.094 0.275 0.000 1.158 336 V CA -1.089 61.377 62.300 0.276 0.000 1.029 336 V CB 1.919 33.870 31.823 0.213 0.000 1.057 336 V HN 0.977 nan 8.190 nan 0.000 0.436 337 N N 1.581 120.418 118.700 0.228 0.000 2.392 337 N HA 0.698 5.440 4.740 0.002 0.000 0.283 337 N C -1.286 174.352 175.510 0.215 0.000 1.003 337 N CA -0.155 52.988 53.050 0.155 0.000 0.892 337 N CB 2.296 40.824 38.487 0.068 0.000 1.193 337 N HN 0.789 nan 8.380 nan 0.000 0.487 338 F N 0.096 120.091 119.950 0.076 0.000 2.764 338 F HA 0.938 5.466 4.527 0.002 0.000 0.347 338 F C -1.087 174.773 175.800 0.100 0.000 1.151 338 F CA -1.237 56.801 58.000 0.062 0.000 1.021 338 F CB 0.987 39.989 39.000 0.004 0.000 1.438 338 F HN 0.374 nan 8.300 nan 0.000 0.516 339 A N 0.517 123.500 122.820 0.273 0.000 2.539 339 A HA 0.722 5.043 4.320 0.002 0.000 0.296 339 A C -0.775 176.926 177.584 0.195 0.000 1.073 339 A CA -0.766 51.370 52.037 0.165 0.000 0.700 339 A CB 1.383 20.466 19.000 0.138 0.000 1.296 339 A HN 0.952 nan 8.150 nan 0.000 0.405 340 L N 0.349 121.592 121.223 0.034 0.000 2.388 340 L HA 0.281 4.623 4.340 0.002 0.000 0.209 340 L C 1.849 178.752 176.870 0.054 0.000 1.061 340 L CA 0.922 55.769 54.840 0.012 0.000 0.834 340 L CB -0.429 41.505 42.059 -0.209 0.000 1.029 340 L HN 0.982 nan 8.230 nan 0.000 0.473 341 E N 0.000 120.242 120.200 0.070 0.000 2.725 341 E HA 0.000 4.351 4.350 0.002 0.000 0.291 341 E CA 0.000 56.432 56.400 0.053 0.000 0.976 341 E CB 0.000 29.741 29.700 0.068 0.000 0.812 341 E HN 0.000 nan 8.360 nan 0.000 0.440