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 1qs0_1_A DATA FIRST_RESID 2 DATA SEQUENCE NEYAPLRLHV PEPTGRPGCQ TDFSYLRLND AGQARKPPVD VDAADTADLS DATA SEQUENCE YSLVRVLDEQ GDAQGPWAED IDPQILRQGX RAXLKTRIFD SRXVVAQRQK DATA SEQUENCE KXSFYXQSLG EEAIGSGQAL ALNRTDXCFP TYRQQSILXA RDVSLVEXIC DATA SEQUENCE QLLSNERDPL KGRQLPIXYS VREAGFFTIS GNLATQFVQA VGWAXASAIK DATA SEQUENCE GDTKIASAWI GDGATAESDF HTALTFAHVY RAPVILNVVN NQWAISTFQA DATA SEQUENCE IAGGESTTFA GRGVGCGIAS LRVDGNDFVA VYAASRWAAE RARRGLGPSL DATA SEQUENCE IEWVTYRAGP HSTSDDPSKY RPADDWSHFP LGDPIARLKQ HLIKIGHWSE DATA SEQUENCE EEHQATTAEF EAAVIAAQKE AEQYGTLANG HIPSAASXFE DVYKEXPDHL DATA SEQUENCE RRQRQEL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.495 175.510 -0.025 0.000 1.280 2 N CA 0.000 53.055 53.050 0.008 0.000 0.885 2 N CB 0.000 38.490 38.487 0.006 0.000 1.341 3 E N 0.759 120.928 120.200 -0.051 0.000 2.077 3 E HA 0.002 4.352 4.350 0.000 0.000 0.193 3 E C -0.144 176.248 176.600 -0.346 0.000 0.989 3 E CA 1.224 57.493 56.400 -0.218 0.000 0.800 3 E CB -0.048 29.477 29.700 -0.293 0.000 0.746 3 E HN 0.374 nan 8.360 nan 0.000 0.452 4 Y N -0.272 120.027 120.300 -0.002 0.000 2.331 4 Y HA 0.462 5.012 4.550 0.000 0.000 0.338 4 Y C 0.362 176.261 175.900 -0.001 0.000 0.992 4 Y CA -0.820 57.279 58.100 -0.002 0.000 1.121 4 Y CB 1.485 39.944 38.460 -0.002 0.000 1.184 4 Y HN -0.133 nan 8.280 nan 0.000 0.469 5 A N 4.812 127.710 122.820 0.130 0.000 2.386 5 A HA 0.462 4.782 4.320 0.000 0.000 0.248 5 A C -2.282 175.354 177.584 0.086 0.000 1.082 5 A CA -1.402 50.682 52.037 0.078 0.000 0.789 5 A CB -0.426 18.603 19.000 0.049 0.000 1.025 5 A HN 0.587 nan 8.150 nan 0.000 0.490 6 P HA 0.116 nan 4.420 nan 0.000 0.262 6 P C -0.423 176.900 177.300 0.039 0.000 1.182 6 P CA -0.169 62.957 63.100 0.044 0.000 0.761 6 P CB 0.139 31.858 31.700 0.032 0.000 0.795 7 L N 3.941 125.182 121.223 0.030 0.000 2.473 7 L HA 0.277 4.617 4.340 0.000 0.000 0.268 7 L C 0.985 177.870 176.870 0.024 0.000 1.215 7 L CA 0.297 55.151 54.840 0.023 0.000 0.823 7 L CB 0.029 42.093 42.059 0.008 0.000 1.099 7 L HN 0.552 nan 8.230 nan 0.000 0.483 8 R N 1.453 121.970 120.500 0.028 0.000 2.725 8 R HA 0.669 5.009 4.340 0.000 0.000 0.277 8 R C -1.223 175.106 176.300 0.048 0.000 0.987 8 R CA -0.848 55.273 56.100 0.035 0.000 0.901 8 R CB 0.818 31.142 30.300 0.041 0.000 1.207 8 R HN 0.253 nan 8.270 nan 0.000 0.463 9 L N 1.648 122.898 121.223 0.046 0.000 2.380 9 L HA 0.364 4.704 4.340 0.000 0.000 0.273 9 L C -0.782 176.145 176.870 0.095 0.000 1.138 9 L CA 0.004 54.877 54.840 0.056 0.000 0.832 9 L CB 0.512 42.587 42.059 0.027 0.000 1.124 9 L HN 0.813 nan 8.230 nan 0.000 0.454 10 H N 3.724 122.792 119.070 -0.003 0.000 2.541 10 H HA 0.600 5.156 4.556 0.000 0.000 0.316 10 H C -1.405 173.920 175.328 -0.005 0.000 1.043 10 H CA -0.590 55.456 56.048 -0.003 0.000 1.232 10 H CB 1.068 30.827 29.762 -0.004 0.000 1.406 10 H HN 0.378 nan 8.280 nan 0.000 0.469 11 V N 8.223 127.888 119.914 -0.414 0.000 2.349 11 V HA 0.291 4.411 4.120 0.000 0.000 0.284 11 V C -2.086 173.751 176.094 -0.428 0.000 1.014 11 V CA -1.695 60.413 62.300 -0.321 0.000 0.826 11 V CB 0.975 32.710 31.823 -0.148 0.000 1.009 11 V HN 0.832 nan 8.190 nan 0.000 0.431 12 P HA 0.259 nan 4.420 nan 0.000 0.266 12 P C -0.363 176.878 177.300 -0.099 0.000 1.195 12 P CA 0.146 63.107 63.100 -0.231 0.000 0.768 12 P CB 0.667 32.303 31.700 -0.107 0.000 0.838 13 E N 2.679 122.847 120.200 -0.053 0.000 2.317 13 E HA 0.363 4.713 4.350 0.000 0.000 0.270 13 E C -2.334 174.217 176.600 -0.081 0.000 0.885 13 E CA -1.970 54.408 56.400 -0.036 0.000 0.760 13 E CB 1.603 31.275 29.700 -0.046 0.000 1.227 13 E HN 0.413 nan 8.360 nan 0.000 0.434 14 P HA 0.003 nan 4.420 nan 0.000 0.274 14 P C 0.692 177.794 177.300 -0.330 0.000 1.231 14 P CA -0.137 62.614 63.100 -0.582 0.000 0.790 14 P CB 0.893 32.241 31.700 -0.586 0.000 0.951 15 T N -1.536 112.793 114.554 -0.374 0.000 2.867 15 T HA 0.050 4.400 4.350 0.000 0.000 0.268 15 T C 1.111 175.725 174.700 -0.143 0.000 1.057 15 T CA 0.773 62.761 62.100 -0.187 0.000 1.136 15 T CB -0.748 68.036 68.868 -0.141 0.000 0.874 15 T HN 0.590 nan 8.240 nan 0.000 0.466 16 G N 1.161 109.864 108.800 -0.163 0.000 2.478 16 G HA2 0.636 4.596 3.960 0.000 0.000 0.317 16 G HA3 0.636 4.596 3.960 0.000 0.000 0.317 16 G C -0.735 174.163 174.900 -0.003 0.000 1.259 16 G CA -0.849 44.200 45.100 -0.084 0.000 0.933 16 G HN 0.078 nan 8.290 nan 0.000 0.478 17 R N 1.573 122.073 120.500 0.000 0.000 2.919 17 R HA 0.491 4.831 4.340 0.000 0.000 0.260 17 R C -2.734 173.567 176.300 0.002 0.000 1.067 17 R CA -2.392 53.727 56.100 0.031 0.000 1.003 17 R CB 1.326 31.644 30.300 0.029 0.000 1.192 17 R HN 0.273 nan 8.270 nan 0.000 0.488 18 P HA -0.005 nan 4.420 nan 0.000 0.260 18 P C 0.412 177.699 177.300 -0.021 0.000 1.172 18 P CA 1.302 64.385 63.100 -0.029 0.000 0.760 18 P CB 0.205 31.881 31.700 -0.040 0.000 0.773 19 G N 1.084 109.870 108.800 -0.023 0.000 2.131 19 G HA2 -0.194 3.766 3.960 0.000 0.000 0.223 19 G HA3 -0.194 3.766 3.960 0.000 0.000 0.223 19 G C 0.101 174.988 174.900 -0.021 0.000 0.990 19 G CA -0.208 44.881 45.100 -0.018 0.000 0.671 19 G HN 0.669 nan 8.290 nan 0.000 0.521 20 C N -1.218 118.064 119.300 -0.030 0.000 3.336 20 C HA 0.865 5.325 4.460 0.000 0.000 0.352 20 C C -0.083 174.867 174.990 -0.067 0.000 1.567 20 C CA -0.713 58.281 59.018 -0.040 0.000 1.328 20 C CB 2.007 29.725 27.740 -0.036 0.000 1.922 20 C HN 0.619 nan 8.230 nan 0.000 0.439 21 Q N 0.511 120.259 119.800 -0.087 0.000 2.321 21 Q HA 0.437 4.777 4.340 0.000 0.000 0.270 21 Q C -1.086 174.818 176.000 -0.159 0.000 1.032 21 Q CA 0.024 55.738 55.803 -0.147 0.000 0.784 21 Q CB 1.680 30.323 28.738 -0.159 0.000 1.264 21 Q HN 0.795 nan 8.270 nan 0.000 0.448 22 T N 3.021 117.438 114.554 -0.228 0.000 2.888 22 T HA 0.011 4.361 4.350 0.000 0.000 0.301 22 T C -0.511 173.972 174.700 -0.362 0.000 1.001 22 T CA 0.167 62.055 62.100 -0.354 0.000 1.147 22 T CB 0.325 68.821 68.868 -0.619 0.000 0.931 22 T HN 0.495 nan 8.240 nan 0.000 0.541 23 D N 2.132 122.405 120.400 -0.212 0.000 2.456 23 D HA 0.193 4.833 4.640 0.000 0.000 0.219 23 D C -0.004 176.319 176.300 0.038 0.000 1.126 23 D CA -0.549 53.423 54.000 -0.047 0.000 0.890 23 D CB -0.172 40.636 40.800 0.014 0.000 1.025 23 D HN 0.463 nan 8.370 nan 0.000 0.511 24 F N 1.888 121.932 119.950 0.157 0.000 2.733 24 F HA 0.000 4.527 4.527 0.000 0.000 0.301 24 F C 2.097 177.835 175.800 -0.104 0.000 1.240 24 F CA -0.129 57.905 58.000 0.057 0.000 1.432 24 F CB -0.078 38.950 39.000 0.046 0.000 1.089 24 F HN 0.322 nan 8.300 nan 0.000 0.533 25 S N -0.599 115.197 115.700 0.160 0.000 2.402 25 S HA -0.239 4.231 4.470 0.000 0.000 0.229 25 S C 1.860 176.511 174.600 0.086 0.000 1.021 25 S CA 1.112 59.372 58.200 0.100 0.000 0.974 25 S CB -0.565 62.704 63.200 0.115 0.000 0.800 25 S HN 0.732 nan 8.310 nan 0.000 0.484 26 Y N 1.866 122.270 120.300 0.174 0.000 2.365 26 Y HA 0.055 4.605 4.550 0.000 0.000 0.287 26 Y C 0.479 176.477 175.900 0.163 0.000 1.162 26 Y CA 0.054 58.258 58.100 0.172 0.000 1.260 26 Y CB -1.145 37.457 38.460 0.237 0.000 0.976 26 Y HN 0.064 nan 8.280 nan 0.000 0.548 27 L N 2.899 123.880 121.223 -0.403 0.000 2.418 27 L HA 0.145 4.485 4.340 0.000 0.000 0.274 27 L C 0.550 177.376 176.870 -0.072 0.000 1.135 27 L CA 0.224 54.924 54.840 -0.232 0.000 0.870 27 L CB 0.442 42.333 42.059 -0.280 0.000 1.154 27 L HN 0.157 nan 8.230 nan 0.000 0.462 28 R N 4.715 125.200 120.500 -0.025 0.000 3.701 28 R HA 0.297 4.637 4.340 0.000 0.000 0.210 28 R C -0.503 175.779 176.300 -0.029 0.000 1.598 28 R CA -0.220 55.875 56.100 -0.007 0.000 1.427 28 R CB -0.189 30.116 30.300 0.008 0.000 1.339 28 R HN 0.538 nan 8.270 nan 0.000 0.720 29 L N 1.225 122.420 121.223 -0.047 0.000 2.439 29 L HA 0.246 4.587 4.340 0.000 0.000 0.261 29 L C 0.233 177.079 176.870 -0.040 0.000 1.153 29 L CA -0.326 54.478 54.840 -0.060 0.000 0.808 29 L CB 0.699 42.700 42.059 -0.097 0.000 1.126 29 L HN 0.373 nan 8.230 nan 0.000 0.460 30 N N -0.629 118.045 118.700 -0.043 0.000 2.284 30 N HA 0.307 5.047 4.740 0.000 0.000 0.289 30 N C -1.533 173.958 175.510 -0.032 0.000 1.179 30 N CA -0.709 52.324 53.050 -0.028 0.000 0.774 30 N CB 1.620 40.094 38.487 -0.022 0.000 1.548 30 N HN 0.429 nan 8.380 nan 0.000 0.473 31 D N 0.321 120.710 120.400 -0.018 0.000 2.344 31 D HA 0.413 5.053 4.640 0.000 0.000 0.244 31 D C 0.028 176.324 176.300 -0.007 0.000 1.134 31 D CA -0.225 53.766 54.000 -0.015 0.000 0.930 31 D CB 0.538 41.334 40.800 -0.006 0.000 1.175 31 D HN 0.576 nan 8.370 nan 0.000 0.437 32 A N 0.776 123.593 122.820 -0.004 0.000 2.561 32 A HA 0.418 4.738 4.320 0.000 0.000 0.234 32 A C 1.657 179.260 177.584 0.032 0.000 1.055 32 A CA 0.476 52.518 52.037 0.008 0.000 0.756 32 A CB -0.592 18.413 19.000 0.009 0.000 0.986 32 A HN 0.940 nan 8.150 nan 0.000 0.505 33 G N 0.662 109.498 108.800 0.060 0.000 2.302 33 G HA2 -0.424 3.536 3.960 0.000 0.000 0.263 33 G HA3 -0.424 3.536 3.960 0.000 0.000 0.263 33 G C 1.146 176.095 174.900 0.081 0.000 0.995 33 G CA 1.240 46.393 45.100 0.090 0.000 0.622 33 G HN 1.057 nan 8.290 nan 0.000 0.538 34 Q N 0.575 120.407 119.800 0.054 0.000 2.124 34 Q HA 0.323 4.663 4.340 0.000 0.000 0.202 34 Q C 1.744 177.779 176.000 0.059 0.000 0.977 34 Q CA 1.333 57.162 55.803 0.044 0.000 0.850 34 Q CB -0.207 28.545 28.738 0.023 0.000 0.901 34 Q HN 1.103 nan 8.270 nan 0.000 0.429 35 A N 1.402 124.269 122.820 0.078 0.000 2.363 35 A HA 0.316 4.636 4.320 0.000 0.000 0.270 35 A C -0.229 177.481 177.584 0.210 0.000 1.121 35 A CA -0.549 51.553 52.037 0.107 0.000 0.800 35 A CB 0.253 19.288 19.000 0.058 0.000 1.052 35 A HN 0.523 nan 8.150 nan 0.000 0.493 36 R N 1.673 122.261 120.500 0.147 0.000 2.637 36 R HA 0.450 4.790 4.340 0.000 0.000 0.269 36 R C -0.267 176.084 176.300 0.085 0.000 1.089 36 R CA -0.525 55.622 56.100 0.079 0.000 1.177 36 R CB 0.616 30.922 30.300 0.010 0.000 1.091 36 R HN 0.552 nan 8.270 nan 0.000 0.540 37 K N 2.269 122.488 120.400 -0.302 0.000 2.404 37 K HA 0.336 4.656 4.320 0.000 0.000 0.257 37 K C -2.318 174.029 176.600 -0.422 0.000 1.026 37 K CA -2.147 53.644 56.287 -0.826 0.000 0.951 37 K CB 1.206 32.783 32.500 -1.538 0.000 1.203 37 K HN 0.491 nan 8.250 nan 0.000 0.446 38 P HA 0.246 nan 4.420 nan 0.000 0.273 38 P C -2.686 174.726 177.300 0.187 0.000 1.250 38 P CA -1.326 61.763 63.100 -0.018 0.000 0.793 38 P CB -0.024 31.702 31.700 0.043 0.000 1.011 39 P HA -0.000 nan 4.420 nan 0.000 0.274 39 P C 0.839 178.341 177.300 0.337 0.000 1.237 39 P CA -0.283 62.941 63.100 0.205 0.000 0.793 39 P CB 0.309 32.066 31.700 0.094 0.000 0.977 40 V N -1.255 118.709 119.914 0.083 0.000 3.241 40 V HA -0.122 3.998 4.120 0.000 0.000 0.269 40 V C 0.774 176.747 176.094 -0.202 0.000 1.151 40 V CA 1.902 63.986 62.300 -0.359 0.000 1.158 40 V CB -1.583 29.890 31.823 -0.583 0.000 0.764 40 V HN 0.536 nan 8.190 nan 0.000 0.508 41 D N -0.449 119.932 120.400 -0.033 0.000 2.395 41 D HA 0.160 4.800 4.640 0.000 0.000 0.213 41 D C 0.704 177.029 176.300 0.043 0.000 1.110 41 D CA -0.107 53.881 54.000 -0.020 0.000 0.835 41 D CB 0.199 40.986 40.800 -0.021 0.000 0.965 41 D HN 0.336 nan 8.370 nan 0.000 0.505 42 V N 0.854 120.840 119.914 0.120 0.000 3.083 42 V HA -0.011 4.109 4.120 0.000 0.000 0.303 42 V C -0.015 176.141 176.094 0.103 0.000 1.151 42 V CA 0.313 62.694 62.300 0.135 0.000 1.275 42 V CB 0.537 32.493 31.823 0.221 0.000 0.950 42 V HN 0.177 nan 8.190 nan 0.000 0.506 43 D N 4.353 124.797 120.400 0.074 0.000 2.304 43 D HA 0.413 5.053 4.640 0.000 0.000 0.247 43 D C 0.850 177.188 176.300 0.063 0.000 1.089 43 D CA 0.501 54.534 54.000 0.055 0.000 0.910 43 D CB 1.709 42.530 40.800 0.035 0.000 1.199 43 D HN 0.716 nan 8.370 nan 0.000 0.426 44 A N 2.291 125.141 122.820 0.050 0.000 1.884 44 A HA -0.230 4.090 4.320 0.000 0.000 0.219 44 A C 2.035 179.634 177.584 0.026 0.000 1.197 44 A CA 2.567 54.627 52.037 0.039 0.000 0.637 44 A CB -0.834 18.166 19.000 -0.001 0.000 0.827 44 A HN 0.637 nan 8.150 nan 0.000 0.450 45 A N -0.449 122.378 122.820 0.012 0.000 1.978 45 A HA -0.183 4.137 4.320 0.000 0.000 0.220 45 A C 1.528 179.121 177.584 0.014 0.000 1.170 45 A CA 1.841 53.881 52.037 0.006 0.000 0.636 45 A CB -0.555 18.445 19.000 -0.001 0.000 0.810 45 A HN 0.480 nan 8.150 nan 0.000 0.448 46 D N -1.317 119.098 120.400 0.026 0.000 2.363 46 D HA 0.002 4.643 4.640 0.000 0.000 0.226 46 D C 1.226 177.546 176.300 0.033 0.000 1.020 46 D CA 1.010 55.026 54.000 0.028 0.000 0.892 46 D CB -0.022 40.799 40.800 0.035 0.000 0.900 46 D HN 0.358 nan 8.370 nan 0.000 0.531 47 T N -0.739 113.838 114.554 0.038 0.000 3.069 47 T HA 0.275 4.625 4.350 0.000 0.000 0.252 47 T C 1.728 176.449 174.700 0.034 0.000 1.053 47 T CA 0.499 62.620 62.100 0.035 0.000 0.964 47 T CB 0.167 69.065 68.868 0.050 0.000 1.005 47 T HN 0.083 nan 8.240 nan 0.000 0.532 48 A N 1.890 124.728 122.820 0.030 0.000 1.859 48 A HA -0.165 4.155 4.320 0.000 0.000 0.217 48 A C 2.057 179.675 177.584 0.057 0.000 1.198 48 A CA 2.163 54.221 52.037 0.035 0.000 0.629 48 A CB -0.693 18.305 19.000 -0.004 0.000 0.830 48 A HN 0.534 nan 8.150 nan 0.000 0.446 49 D N -0.028 120.390 120.400 0.031 0.000 2.123 49 D HA -0.140 4.500 4.640 0.000 0.000 0.196 49 D C 1.955 178.292 176.300 0.062 0.000 0.992 49 D CA 1.251 55.275 54.000 0.040 0.000 0.833 49 D CB -0.391 40.421 40.800 0.019 0.000 0.954 49 D HN 0.472 nan 8.370 nan 0.000 0.455 50 L N 1.306 122.551 121.223 0.035 0.000 2.131 50 L HA -0.152 4.188 4.340 0.000 0.000 0.210 50 L C 2.614 179.484 176.870 -0.000 0.000 1.092 50 L CA 1.143 55.985 54.840 0.003 0.000 0.759 50 L CB -0.439 41.602 42.059 -0.030 0.000 0.903 50 L HN 0.067 nan 8.230 nan 0.000 0.435 51 S N -1.431 114.301 115.700 0.053 0.000 2.474 51 S HA -0.177 4.293 4.470 0.000 0.000 0.235 51 S C 1.245 175.857 174.600 0.019 0.000 0.997 51 S CA 0.786 59.016 58.200 0.049 0.000 0.949 51 S CB -0.360 62.918 63.200 0.131 0.000 0.766 51 S HN 0.427 nan 8.310 nan 0.000 0.517 52 Y N 2.285 122.560 120.300 -0.042 0.000 2.696 52 Y HA 0.433 4.983 4.550 0.000 0.000 0.260 52 Y C 1.191 177.071 175.900 -0.034 0.000 1.165 52 Y CA -0.548 57.531 58.100 -0.036 0.000 1.189 52 Y CB 0.276 38.718 38.460 -0.030 0.000 1.180 52 Y HN 0.517 nan 8.280 nan 0.000 0.538 53 S N -0.732 114.984 115.700 0.028 0.000 3.137 53 S HA 0.782 5.252 4.470 0.000 0.000 0.292 53 S C -1.342 173.225 174.600 -0.056 0.000 1.041 53 S CA -0.720 57.479 58.200 -0.002 0.000 0.956 53 S CB 1.834 65.037 63.200 0.005 0.000 1.360 53 S HN 0.006 nan 8.310 nan 0.000 0.690 54 L N 0.903 122.085 121.223 -0.068 0.000 2.562 54 L HA 0.621 4.962 4.340 0.000 0.000 0.266 54 L C -1.668 175.118 176.870 -0.140 0.000 0.949 54 L CA -0.456 54.322 54.840 -0.103 0.000 0.879 54 L CB 1.971 43.985 42.059 -0.075 0.000 1.278 54 L HN 0.612 nan 8.230 nan 0.000 0.404 55 V N 5.649 125.416 119.914 -0.245 0.000 2.408 55 V HA 0.587 4.707 4.120 0.000 0.000 0.267 55 V C 0.043 175.969 176.094 -0.281 0.000 1.047 55 V CA -0.236 61.829 62.300 -0.392 0.000 0.937 55 V CB 1.046 32.379 31.823 -0.817 0.000 0.999 55 V HN 0.791 nan 8.190 nan 0.000 0.472 56 R N 3.775 124.169 120.500 -0.177 0.000 2.548 56 R HA 0.557 4.897 4.340 0.000 0.000 0.280 56 R C -0.753 175.530 176.300 -0.028 0.000 1.061 56 R CA -0.504 55.543 56.100 -0.087 0.000 0.915 56 R CB 2.288 32.555 30.300 -0.055 0.000 1.210 56 R HN 0.394 nan 8.270 nan 0.000 0.442 57 V N 4.022 123.931 119.914 -0.009 0.000 2.484 57 V HA 0.151 4.271 4.120 0.000 0.000 0.236 57 V C 0.850 176.935 176.094 -0.014 0.000 1.062 57 V CA 0.306 62.619 62.300 0.022 0.000 1.081 57 V CB -0.094 31.752 31.823 0.038 0.000 0.751 57 V HN 0.603 nan 8.190 nan 0.000 0.484 58 L N 3.258 124.450 121.223 -0.051 0.000 2.477 58 L HA 0.180 4.521 4.340 0.000 0.000 0.272 58 L C 0.228 177.088 176.870 -0.018 0.000 1.157 58 L CA -0.296 54.504 54.840 -0.066 0.000 0.889 58 L CB -0.173 41.838 42.059 -0.081 0.000 1.158 58 L HN 0.508 nan 8.230 nan 0.000 0.473 59 D N 2.146 122.546 120.400 -0.000 0.000 2.469 59 D HA 0.041 4.681 4.640 0.000 0.000 0.278 59 D C 0.816 177.118 176.300 0.005 0.000 1.231 59 D CA -0.485 53.517 54.000 0.004 0.000 1.075 59 D CB 0.562 41.370 40.800 0.013 0.000 1.121 59 D HN 0.301 nan 8.370 nan 0.000 0.571 60 E N -0.880 119.319 120.200 -0.002 0.000 2.160 60 E HA -0.180 4.170 4.350 0.000 0.000 0.195 60 E C 1.711 178.314 176.600 0.006 0.000 0.991 60 E CA 1.301 57.697 56.400 -0.007 0.000 0.810 60 E CB -0.199 29.493 29.700 -0.014 0.000 0.742 60 E HN 0.457 nan 8.360 nan 0.000 0.466 61 Q N -1.025 118.786 119.800 0.020 0.000 2.403 61 Q HA 0.205 4.545 4.340 0.000 0.000 0.203 61 Q C 1.028 177.062 176.000 0.057 0.000 0.932 61 Q CA 0.714 56.535 55.803 0.031 0.000 0.945 61 Q CB 0.654 29.411 28.738 0.032 0.000 1.045 61 Q HN 0.373 nan 8.270 nan 0.000 0.511 62 G N -0.055 108.787 108.800 0.069 0.000 2.141 62 G HA2 -0.192 3.768 3.960 0.000 0.000 0.242 62 G HA3 -0.192 3.768 3.960 0.000 0.000 0.242 62 G C -0.573 174.454 174.900 0.211 0.000 0.982 62 G CA -0.072 45.104 45.100 0.127 0.000 0.662 62 G HN 0.268 nan 8.290 nan 0.000 0.527 63 D N 0.710 121.192 120.400 0.137 0.000 2.210 63 D HA 0.585 5.225 4.640 0.000 0.000 0.249 63 D C 0.654 177.002 176.300 0.080 0.000 1.062 63 D CA 0.565 54.660 54.000 0.158 0.000 0.891 63 D CB 1.597 42.459 40.800 0.103 0.000 1.186 63 D HN 0.550 nan 8.370 nan 0.000 0.432 64 A N 2.839 125.717 122.820 0.096 0.000 2.362 64 A HA 0.290 4.610 4.320 0.000 0.000 0.276 64 A C 0.025 177.647 177.584 0.063 0.000 1.153 64 A CA -0.387 51.664 52.037 0.023 0.000 0.813 64 A CB 0.474 19.509 19.000 0.058 0.000 1.081 64 A HN 0.334 nan 8.150 nan 0.000 0.507 65 Q N 0.873 120.706 119.800 0.054 0.000 2.399 65 Q HA 0.683 5.023 4.340 0.000 0.000 0.276 65 Q C 0.344 176.396 176.000 0.088 0.000 1.098 65 Q CA 0.315 56.157 55.803 0.064 0.000 0.827 65 Q CB 1.807 30.575 28.738 0.050 0.000 1.386 65 Q HN 1.911 nan 8.270 nan 0.000 0.443 66 G N 1.897 110.746 108.800 0.082 0.000 2.828 66 G HA2 -0.185 3.775 3.960 0.000 0.000 0.463 66 G HA3 -0.185 3.775 3.960 0.000 0.000 0.463 66 G C -1.737 173.215 174.900 0.087 0.000 1.394 66 G CA -0.248 44.910 45.100 0.095 0.000 0.862 66 G HN 0.491 nan 8.290 nan 0.000 0.540 67 P HA -0.075 nan 4.420 nan 0.000 0.220 67 P C 1.283 178.513 177.300 -0.117 0.000 1.148 67 P CA 1.996 65.045 63.100 -0.085 0.000 0.803 67 P CB -0.041 31.537 31.700 -0.203 0.000 0.782 68 W N 0.416 121.721 121.300 0.008 0.000 2.937 68 W HA 0.238 4.898 4.660 0.000 0.000 0.245 68 W C 2.398 178.950 176.519 0.055 0.000 1.306 68 W CA 0.571 57.928 57.345 0.020 0.000 1.470 68 W CB -0.792 28.664 29.460 -0.006 0.000 1.132 68 W HN -0.020 nan 8.180 nan 0.000 0.675 69 A N -0.042 122.910 122.820 0.219 0.000 2.119 69 A HA -0.022 4.298 4.320 0.000 0.000 0.216 69 A C 0.908 178.582 177.584 0.150 0.000 1.152 69 A CA 0.257 52.398 52.037 0.172 0.000 0.708 69 A CB -0.428 18.650 19.000 0.129 0.000 0.805 69 A HN 0.226 nan 8.150 nan 0.000 0.460 70 E N 0.809 121.076 120.200 0.113 0.000 2.436 70 E HA 0.038 4.389 4.350 0.000 0.000 0.262 70 E C -0.336 176.339 176.600 0.125 0.000 1.063 70 E CA 0.082 56.537 56.400 0.092 0.000 0.944 70 E CB 0.209 29.934 29.700 0.042 0.000 0.950 70 E HN 0.346 nan 8.360 nan 0.000 0.444 71 D N 1.969 122.435 120.400 0.111 0.000 3.091 71 D HA -0.198 4.442 4.640 0.000 0.000 0.215 71 D C -1.229 175.177 176.300 0.176 0.000 1.214 71 D CA 0.579 54.654 54.000 0.125 0.000 0.870 71 D CB -0.397 40.473 40.800 0.116 0.000 0.874 71 D HN 0.232 nan 8.370 nan 0.000 0.393 72 I N 2.833 123.495 120.570 0.154 0.000 2.521 72 I HA 0.124 4.294 4.170 0.000 0.000 0.277 72 I C 0.204 176.360 176.117 0.067 0.000 1.054 72 I CA -0.832 60.560 61.300 0.154 0.000 1.117 72 I CB 1.251 39.361 38.000 0.182 0.000 1.217 72 I HN 0.131 nan 8.210 nan 0.000 0.469 73 D N 8.760 129.171 120.400 0.018 0.000 2.358 73 D HA 0.195 4.835 4.640 0.000 0.000 0.258 73 D C -1.602 174.640 176.300 -0.097 0.000 1.223 73 D CA -1.382 52.597 54.000 -0.036 0.000 0.886 73 D CB 1.603 42.391 40.800 -0.021 0.000 1.120 73 D HN 0.173 nan 8.370 nan 0.000 0.482 74 P HA -0.191 nan 4.420 nan 0.000 0.218 74 P C 1.125 178.324 177.300 -0.170 0.000 1.146 74 P CA 0.987 63.935 63.100 -0.253 0.000 0.813 74 P CB 0.197 31.450 31.700 -0.746 0.000 0.778 75 Q N -0.962 118.760 119.800 -0.131 0.000 2.167 75 Q HA -0.070 4.271 4.340 0.000 0.000 0.202 75 Q C 2.176 178.135 176.000 -0.069 0.000 0.970 75 Q CA 1.146 56.909 55.803 -0.067 0.000 0.855 75 Q CB -0.663 28.053 28.738 -0.036 0.000 0.911 75 Q HN 0.397 nan 8.270 nan 0.000 0.438 76 I N 0.176 120.682 120.570 -0.106 0.000 2.439 76 I HA -0.216 3.954 4.170 0.000 0.000 0.251 76 I C 2.064 178.105 176.117 -0.127 0.000 1.139 76 I CA 0.595 61.813 61.300 -0.138 0.000 1.438 76 I CB -0.157 37.648 38.000 -0.326 0.000 1.085 76 I HN 0.126 nan 8.210 nan 0.000 0.427 77 L N 0.133 121.275 121.223 -0.135 0.000 2.072 77 L HA -0.139 4.201 4.340 0.000 0.000 0.205 77 L C 2.688 179.368 176.870 -0.317 0.000 1.079 77 L CA 1.251 55.969 54.840 -0.203 0.000 0.752 77 L CB -0.621 41.384 42.059 -0.089 0.000 0.906 77 L HN 0.158 nan 8.230 nan 0.000 0.436 78 R N -0.063 120.328 120.500 -0.182 0.000 2.096 78 R HA -0.165 4.175 4.340 0.000 0.000 0.235 78 R C 2.323 178.534 176.300 -0.148 0.000 1.127 78 R CA 1.262 57.273 56.100 -0.149 0.000 0.968 78 R CB -0.252 30.088 30.300 0.066 0.000 0.861 78 R HN 0.458 nan 8.270 nan 0.000 0.440 79 Q N -0.001 119.737 119.800 -0.103 0.000 2.167 79 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 79 Q C 1.153 177.069 176.000 -0.141 0.000 0.970 79 Q CA 0.829 56.596 55.803 -0.061 0.000 0.855 79 Q CB -0.077 28.653 28.738 -0.015 0.000 0.911 79 Q HN 0.326 nan 8.270 nan 0.000 0.438 86 K N 0.673 120.680 120.400 -0.655 0.000 2.097 86 K HA -0.117 4.203 4.320 0.000 0.000 0.206 86 K C 1.583 177.965 176.600 -0.363 0.000 1.049 86 K CA 2.113 57.847 56.287 -0.923 0.000 0.933 86 K CB 0.093 31.787 32.500 -1.342 0.000 0.717 86 K HN 0.222 nan 8.250 nan 0.000 0.442 87 T N 0.407 114.810 114.554 -0.253 0.000 2.737 87 T HA -0.115 4.235 4.350 0.000 0.000 0.265 87 T C 1.821 176.527 174.700 0.010 0.000 1.038 87 T CA 1.318 63.354 62.100 -0.106 0.000 1.144 87 T CB -0.151 68.656 68.868 -0.101 0.000 0.866 87 T HN 0.327 nan 8.240 nan 0.000 0.434 88 R N 0.484 120.978 120.500 -0.010 0.000 2.092 88 R HA 0.058 4.398 4.340 0.000 0.000 0.231 88 R C 2.320 178.647 176.300 0.045 0.000 1.119 88 R CA 1.119 57.240 56.100 0.035 0.000 0.970 88 R CB -0.319 30.010 30.300 0.049 0.000 0.864 88 R HN 0.381 nan 8.270 nan 0.000 0.440 89 I N -0.054 120.536 120.570 0.033 0.000 2.286 89 I HA -0.230 3.940 4.170 0.000 0.000 0.245 89 I C 2.021 178.168 176.117 0.049 0.000 1.104 89 I CA 0.907 62.236 61.300 0.048 0.000 1.397 89 I CB -0.261 37.785 38.000 0.077 0.000 1.072 89 I HN 0.174 nan 8.210 nan 0.000 0.417 90 F N 2.113 122.009 119.950 -0.091 0.000 2.186 90 F HA -0.241 4.286 4.527 0.000 0.000 0.299 90 F C 2.045 177.764 175.800 -0.135 0.000 1.090 90 F CA 1.704 59.640 58.000 -0.107 0.000 1.307 90 F CB -0.234 38.700 39.000 -0.110 0.000 1.019 90 F HN 0.057 nan 8.300 nan 0.000 0.489 91 D N -0.235 120.214 120.400 0.082 0.000 2.092 91 D HA -0.162 4.478 4.640 0.000 0.000 0.193 91 D C 2.516 178.729 176.300 -0.145 0.000 0.994 91 D CA 1.725 55.751 54.000 0.044 0.000 0.828 91 D CB -0.540 40.359 40.800 0.164 0.000 0.963 91 D HN 0.229 nan 8.370 nan 0.000 0.450 92 S N 0.605 116.252 115.700 -0.089 0.000 2.351 92 S HA -0.102 4.368 4.470 0.000 0.000 0.220 92 S C 1.204 175.690 174.600 -0.191 0.000 1.035 92 S CA 0.738 58.881 58.200 -0.097 0.000 1.031 92 S CB -0.017 63.160 63.200 -0.038 0.000 0.928 92 S HN 0.176 nan 8.310 nan 0.000 0.433 96 V N 1.370 121.185 119.914 -0.165 0.000 2.287 96 V HA -0.255 3.865 4.120 0.000 0.000 0.248 96 V C 2.732 178.755 176.094 -0.119 0.000 1.053 96 V CA 2.862 65.091 62.300 -0.119 0.000 1.027 96 V CB -0.729 31.026 31.823 -0.113 0.000 0.646 96 V HN 0.632 nan 8.190 nan 0.000 0.447 97 A N -1.262 121.459 122.820 -0.166 0.000 2.125 97 A HA -0.227 4.093 4.320 0.000 0.000 0.219 97 A C 2.195 179.715 177.584 -0.106 0.000 1.156 97 A CA 1.590 53.543 52.037 -0.140 0.000 0.671 97 A CB -0.386 18.503 19.000 -0.185 0.000 0.794 97 A HN 0.522 nan 8.150 nan 0.000 0.459 98 Q N 0.125 119.857 119.800 -0.114 0.000 2.096 98 Q HA -0.067 4.273 4.340 0.000 0.000 0.197 98 Q C 2.197 178.177 176.000 -0.032 0.000 0.964 98 Q CA 1.191 56.959 55.803 -0.059 0.000 0.838 98 Q CB -0.150 28.556 28.738 -0.053 0.000 0.906 98 Q HN 0.744 nan 8.270 nan 0.000 0.444 99 R N 0.136 120.610 120.500 -0.043 0.000 2.066 99 R HA -0.076 4.264 4.340 0.000 0.000 0.232 99 R C 1.877 178.163 176.300 -0.024 0.000 1.131 99 R CA 1.246 57.330 56.100 -0.027 0.000 0.955 99 R CB -0.148 30.133 30.300 -0.032 0.000 0.851 99 R HN 0.344 nan 8.270 nan 0.000 0.432 100 Q N 1.277 121.057 119.800 -0.034 0.000 2.362 100 Q HA 0.002 4.342 4.340 0.000 0.000 0.215 100 Q C -0.297 175.691 176.000 -0.020 0.000 0.944 100 Q CA 0.220 56.006 55.803 -0.028 0.000 0.964 100 Q CB 0.035 28.751 28.738 -0.036 0.000 0.998 100 Q HN 0.194 nan 8.270 nan 0.000 0.488 101 K N 0.210 120.602 120.400 -0.014 0.000 2.905 101 K HA -0.250 4.070 4.320 0.000 0.000 0.256 101 K C -0.291 176.307 176.600 -0.003 0.000 1.008 101 K CA 0.998 57.283 56.287 -0.003 0.000 0.752 101 K CB -1.024 31.478 32.500 0.002 0.000 1.216 101 K HN 0.348 nan 8.250 nan 0.000 0.479 105 F N 1.414 121.368 119.950 0.007 0.000 2.672 105 F HA 0.698 5.226 4.527 0.000 0.000 0.311 105 F C -1.758 174.079 175.800 0.062 0.000 1.113 105 F CA -0.581 57.421 58.000 0.003 0.000 0.996 105 F CB 1.135 40.107 39.000 -0.046 0.000 1.286 105 F HN 0.252 nan 8.300 nan 0.000 0.441 109 S N -0.456 115.215 115.700 -0.047 0.000 2.941 109 S HA 0.250 4.721 4.470 0.000 0.000 0.251 109 S C -0.292 174.253 174.600 -0.092 0.000 1.029 109 S CA -0.370 57.788 58.200 -0.069 0.000 1.062 109 S CB 0.215 63.385 63.200 -0.050 0.000 0.977 109 S HN 0.449 nan 8.310 nan 0.000 0.552 110 L N 3.127 124.279 121.223 -0.120 0.000 2.640 110 L HA 0.398 4.738 4.340 0.000 0.000 0.280 110 L C 1.359 178.035 176.870 -0.324 0.000 1.229 110 L CA 2.386 57.111 54.840 -0.190 0.000 0.919 110 L CB -0.448 41.468 42.059 -0.239 0.000 1.168 110 L HN 0.734 nan 8.230 nan 0.000 0.496 111 G N 2.896 111.557 108.800 -0.231 0.000 2.199 111 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 111 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 111 G C 0.750 175.645 174.900 -0.008 0.000 0.982 111 G CA 0.517 45.526 45.100 -0.153 0.000 0.632 111 G HN 0.663 nan 8.290 nan 0.000 0.529 112 E N -0.131 120.043 120.200 -0.044 0.000 2.562 112 E HA 0.255 4.605 4.350 0.000 0.000 0.214 112 E C 1.561 178.139 176.600 -0.037 0.000 0.979 112 E CA 0.175 56.559 56.400 -0.028 0.000 1.002 112 E CB 0.231 29.895 29.700 -0.061 0.000 1.048 112 E HN 0.496 nan 8.360 nan 0.000 0.488 113 E N 1.208 121.401 120.200 -0.011 0.000 2.219 113 E HA -0.220 4.130 4.350 0.000 0.000 0.198 113 E C 1.878 178.488 176.600 0.016 0.000 0.998 113 E CA 1.330 57.721 56.400 -0.014 0.000 0.818 113 E CB -0.143 29.559 29.700 0.004 0.000 0.741 113 E HN 0.286 nan 8.360 nan 0.000 0.477 114 A N 0.437 123.297 122.820 0.067 0.000 1.930 114 A HA -0.070 4.250 4.320 0.000 0.000 0.215 114 A C 2.131 179.672 177.584 -0.071 0.000 1.176 114 A CA 0.788 52.922 52.037 0.162 0.000 0.632 114 A CB -0.417 18.721 19.000 0.230 0.000 0.819 114 A HN 0.176 nan 8.150 nan 0.000 0.445 115 I N -0.169 120.273 120.570 -0.213 0.000 2.099 115 I HA -0.216 3.954 4.170 0.000 0.000 0.239 115 I C 2.720 178.607 176.117 -0.384 0.000 1.066 115 I CA 1.458 62.470 61.300 -0.480 0.000 1.324 115 I CB -0.819 36.886 38.000 -0.493 0.000 1.037 115 I HN 0.358 nan 8.210 nan 0.000 0.401 116 G N 0.407 108.983 108.800 -0.373 0.000 2.403 116 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 116 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 116 G C 1.813 176.608 174.900 -0.174 0.000 1.154 116 G CA 0.964 45.798 45.100 -0.444 0.000 0.784 116 G HN 0.511 nan 8.290 nan 0.000 0.538 117 S N 0.667 116.320 115.700 -0.079 0.000 2.368 117 S HA 0.066 4.536 4.470 0.000 0.000 0.224 117 S C 2.469 177.152 174.600 0.140 0.000 1.029 117 S CA 1.439 59.674 58.200 0.057 0.000 0.988 117 S CB -0.784 62.494 63.200 0.130 0.000 0.838 117 S HN 0.388 nan 8.310 nan 0.000 0.462 118 G N 1.387 110.185 108.800 -0.003 0.000 2.421 118 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 118 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 118 G C 1.505 176.388 174.900 -0.030 0.000 1.171 118 G CA 0.925 45.845 45.100 -0.301 0.000 0.775 118 G HN 0.628 nan 8.290 nan 0.000 0.543 119 Q N 0.211 120.013 119.800 0.004 0.000 2.119 119 Q HA 0.096 4.436 4.340 0.000 0.000 0.201 119 Q C 2.728 178.833 176.000 0.174 0.000 0.972 119 Q CA 1.601 57.493 55.803 0.148 0.000 0.847 119 Q CB -0.366 28.583 28.738 0.352 0.000 0.903 119 Q HN 0.376 nan 8.270 nan 0.000 0.433 120 A N 0.890 123.800 122.820 0.150 0.000 1.892 120 A HA -0.187 4.133 4.320 0.000 0.000 0.218 120 A C 2.018 179.690 177.584 0.147 0.000 1.188 120 A CA 1.518 53.635 52.037 0.132 0.000 0.631 120 A CB -0.862 18.184 19.000 0.077 0.000 0.822 120 A HN 0.497 nan 8.150 nan 0.000 0.447 121 L N -1.204 120.132 121.223 0.188 0.000 2.362 121 L HA -0.101 4.239 4.340 0.000 0.000 0.219 121 L C 2.620 179.688 176.870 0.330 0.000 1.134 121 L CA 0.725 55.714 54.840 0.247 0.000 0.807 121 L CB -0.340 41.897 42.059 0.297 0.000 0.927 121 L HN 0.464 nan 8.230 nan 0.000 0.447 122 A N -0.743 122.228 122.820 0.251 0.000 2.238 122 A HA 0.307 4.627 4.320 0.000 0.000 0.210 122 A C 0.979 178.611 177.584 0.081 0.000 1.179 122 A CA 0.046 52.142 52.037 0.100 0.000 0.827 122 A CB 0.118 19.013 19.000 -0.174 0.000 0.856 122 A HN 0.223 nan 8.150 nan 0.000 0.488 123 L N -1.065 120.226 121.223 0.113 0.000 2.347 123 L HA 0.387 4.727 4.340 0.000 0.000 0.268 123 L C -0.160 176.768 176.870 0.097 0.000 1.019 123 L CA -1.001 53.896 54.840 0.095 0.000 0.806 123 L CB 1.080 43.201 42.059 0.104 0.000 1.339 123 L HN 0.178 nan 8.230 nan 0.000 0.463 124 N N -0.641 118.111 118.700 0.085 0.000 2.472 124 N HA 0.290 5.030 4.740 0.000 0.000 0.289 124 N C 0.356 175.911 175.510 0.076 0.000 1.156 124 N CA -0.751 52.347 53.050 0.081 0.000 0.940 124 N CB 1.836 40.370 38.487 0.079 0.000 1.200 124 N HN 0.431 nan 8.380 nan 0.000 0.511 125 R N 0.143 120.683 120.500 0.068 0.000 2.105 125 R HA -0.137 4.203 4.340 0.000 0.000 0.239 125 R C 1.495 177.833 176.300 0.063 0.000 1.135 125 R CA 1.928 58.063 56.100 0.058 0.000 0.967 125 R CB -0.369 29.960 30.300 0.048 0.000 0.861 125 R HN 0.767 nan 8.270 nan 0.000 0.442 126 T N -1.454 113.150 114.554 0.083 0.000 3.072 126 T HA -0.026 4.324 4.350 0.000 0.000 0.266 126 T C 0.468 175.252 174.700 0.141 0.000 1.127 126 T CA 0.318 62.489 62.100 0.119 0.000 1.107 126 T CB -0.140 68.807 68.868 0.133 0.000 0.910 126 T HN 0.098 nan 8.240 nan 0.000 0.513 130 F N 3.561 123.521 119.950 0.017 0.000 2.366 130 F HA 0.420 4.947 4.527 0.000 0.000 0.357 130 F C -1.810 174.090 175.800 0.167 0.000 1.107 130 F CA -1.825 56.192 58.000 0.028 0.000 1.208 130 F CB 1.022 39.989 39.000 -0.055 0.000 1.464 130 F HN 0.299 nan 8.300 nan 0.000 0.501 131 P HA 0.275 nan 4.420 nan 0.000 0.281 131 P C 0.080 177.330 177.300 -0.083 0.000 1.264 131 P CA -0.194 62.813 63.100 -0.155 0.000 0.824 131 P CB 2.037 33.353 31.700 -0.639 0.000 1.092 132 T N -1.018 113.469 114.554 -0.111 0.000 3.133 132 T HA 0.151 4.501 4.350 0.000 0.000 0.329 132 T C 1.231 175.803 174.700 -0.213 0.000 1.248 132 T CA 0.096 62.054 62.100 -0.237 0.000 0.933 132 T CB -0.638 67.942 68.868 -0.480 0.000 1.943 132 T HN 0.472 nan 8.240 nan 0.000 0.572 133 Y N -1.320 118.989 120.300 0.015 0.000 2.511 133 Y HA 0.493 5.043 4.550 0.000 0.000 0.279 133 Y C 2.046 177.926 175.900 -0.033 0.000 1.157 133 Y CA -0.539 57.562 58.100 0.002 0.000 1.300 133 Y CB -0.427 38.015 38.460 -0.029 0.000 1.052 133 Y HN 0.295 nan 8.280 nan 0.000 0.529 134 R N 0.455 120.943 120.500 -0.019 0.000 2.552 134 R HA 0.176 4.516 4.340 0.000 0.000 0.314 134 R C -0.108 176.133 176.300 -0.097 0.000 1.041 134 R CA 0.041 56.142 56.100 0.003 0.000 1.076 134 R CB 0.213 30.515 30.300 0.004 0.000 1.290 134 R HN 0.272 nan 8.270 nan 0.000 0.563 135 Q N 0.399 120.130 119.800 -0.115 0.000 2.302 135 Q HA 0.020 4.360 4.340 0.000 0.000 0.332 135 Q C 1.108 177.070 176.000 -0.064 0.000 0.913 135 Q CA -0.177 55.486 55.803 -0.234 0.000 1.098 135 Q CB 1.001 29.399 28.738 -0.567 0.000 1.236 135 Q HN 0.200 nan 8.270 nan 0.000 0.436 136 Q N -0.999 118.790 119.800 -0.019 0.000 2.291 136 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 136 Q C 1.330 177.221 176.000 -0.182 0.000 0.976 136 Q CA 1.725 57.473 55.803 -0.092 0.000 0.875 136 Q CB -0.370 28.353 28.738 -0.026 0.000 0.927 136 Q HN 0.408 nan 8.270 nan 0.000 0.450 137 S N 1.096 116.706 115.700 -0.150 0.000 2.420 137 S HA -0.145 4.325 4.470 0.000 0.000 0.237 137 S C 2.019 176.524 174.600 -0.158 0.000 1.023 137 S CA 1.144 59.250 58.200 -0.157 0.000 0.991 137 S CB -0.689 62.429 63.200 -0.137 0.000 0.792 137 S HN 0.420 nan 8.310 nan 0.000 0.488 138 I N 1.351 121.830 120.570 -0.151 0.000 2.202 138 I HA -0.033 4.137 4.170 0.000 0.000 0.242 138 I C 1.520 177.561 176.117 -0.127 0.000 1.091 138 I CA 0.579 61.824 61.300 -0.092 0.000 1.368 138 I CB -0.524 37.474 38.000 -0.002 0.000 1.058 138 I HN 0.252 nan 8.210 nan 0.000 0.410 142 R N 0.631 121.088 120.500 -0.071 0.000 2.426 142 R HA 0.193 4.533 4.340 0.000 0.000 0.263 142 R C -0.510 175.743 176.300 -0.079 0.000 0.961 142 R CA 0.309 56.377 56.100 -0.055 0.000 1.086 142 R CB -0.066 30.205 30.300 -0.049 0.000 1.186 142 R HN 0.401 nan 8.270 nan 0.000 0.537 143 D N 0.978 121.320 120.400 -0.096 0.000 2.802 143 D HA -0.147 4.493 4.640 0.000 0.000 0.229 143 D C -0.862 175.364 176.300 -0.123 0.000 1.203 143 D CA 0.453 54.395 54.000 -0.096 0.000 0.712 143 D CB -0.410 40.364 40.800 -0.043 0.000 0.973 143 D HN -0.087 nan 8.370 nan 0.000 0.407 144 V N 1.126 120.923 119.914 -0.194 0.000 2.686 144 V HA 0.277 4.397 4.120 0.000 0.000 0.295 144 V C 1.031 176.998 176.094 -0.212 0.000 1.057 144 V CA -0.397 61.773 62.300 -0.217 0.000 1.012 144 V CB 1.763 33.393 31.823 -0.322 0.000 1.006 144 V HN 0.442 nan 8.190 nan 0.000 0.477 145 S N 3.443 119.044 115.700 -0.165 0.000 2.596 145 S HA 0.054 4.524 4.470 0.000 0.000 0.298 145 S C 1.091 175.592 174.600 -0.165 0.000 1.255 145 S CA -0.229 57.891 58.200 -0.132 0.000 1.083 145 S CB -0.153 62.987 63.200 -0.100 0.000 0.837 145 S HN 0.577 nan 8.310 nan 0.000 0.499 146 L N 5.484 126.627 121.223 -0.132 0.000 2.201 146 L HA -0.055 4.285 4.340 0.000 0.000 0.212 146 L C 2.324 179.188 176.870 -0.009 0.000 1.105 146 L CA 0.635 55.405 54.840 -0.118 0.000 0.775 146 L CB -0.435 41.605 42.059 -0.030 0.000 0.913 146 L HN 0.589 nan 8.230 nan 0.000 0.440 147 V N -0.536 119.367 119.914 -0.017 0.000 2.358 147 V HA -0.184 3.936 4.120 0.000 0.000 0.246 147 V C 1.461 177.530 176.094 -0.042 0.000 1.047 147 V CA 1.219 63.513 62.300 -0.010 0.000 1.035 147 V CB -0.364 31.443 31.823 -0.027 0.000 0.658 147 V HN 0.416 nan 8.190 nan 0.000 0.452 151 C N 1.469 120.808 119.300 0.065 0.000 2.413 151 C HA -0.163 4.298 4.460 0.000 0.000 0.276 151 C C 2.705 177.726 174.990 0.052 0.000 1.248 151 C CA 1.634 60.668 59.018 0.027 0.000 1.742 151 C CB -0.812 26.892 27.740 -0.060 0.000 2.017 151 C HN 0.545 nan 8.230 nan 0.000 0.481 152 Q N 0.521 120.370 119.800 0.083 0.000 2.167 152 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 152 Q C 1.977 178.022 176.000 0.075 0.000 0.970 152 Q CA 1.433 57.286 55.803 0.083 0.000 0.855 152 Q CB -0.302 28.519 28.738 0.138 0.000 0.911 152 Q HN 0.682 nan 8.270 nan 0.000 0.438 153 L N -0.028 121.267 121.223 0.120 0.000 2.478 153 L HA -0.046 4.294 4.340 0.000 0.000 0.223 153 L C 1.869 178.780 176.870 0.068 0.000 1.140 153 L CA 0.352 55.254 54.840 0.103 0.000 0.842 153 L CB -0.043 42.113 42.059 0.163 0.000 0.953 153 L HN 0.149 nan 8.230 nan 0.000 0.452 154 L N -2.069 119.191 121.223 0.061 0.000 2.638 154 L HA 0.164 4.504 4.340 0.000 0.000 0.232 154 L C 0.976 177.876 176.870 0.051 0.000 1.099 154 L CA -0.052 54.818 54.840 0.051 0.000 0.883 154 L CB 0.389 42.479 42.059 0.052 0.000 1.136 154 L HN 0.046 nan 8.230 nan 0.000 0.492 155 S N 1.131 116.859 115.700 0.047 0.000 3.698 155 S HA -0.136 4.334 4.470 0.000 0.000 0.338 155 S C 0.436 175.068 174.600 0.054 0.000 1.089 155 S CA 0.153 58.377 58.200 0.040 0.000 0.991 155 S CB -1.428 61.791 63.200 0.032 0.000 0.909 155 S HN 0.478 nan 8.310 nan 0.000 0.485 156 N N 1.499 120.237 118.700 0.064 0.000 2.255 156 N HA 0.081 4.821 4.740 0.000 0.000 0.253 156 N C 1.354 176.918 175.510 0.090 0.000 1.313 156 N CA -0.018 53.090 53.050 0.096 0.000 0.912 156 N CB 0.202 38.761 38.487 0.119 0.000 1.145 156 N HN 0.503 nan 8.380 nan 0.000 0.511 157 E N -0.059 120.222 120.200 0.135 0.000 2.418 157 E HA -0.084 4.266 4.350 0.000 0.000 0.197 157 E C 0.857 177.509 176.600 0.085 0.000 1.026 157 E CA 0.540 57.012 56.400 0.120 0.000 0.862 157 E CB 0.190 29.988 29.700 0.164 0.000 0.799 157 E HN 0.199 nan 8.360 nan 0.000 0.518 158 R N 1.254 121.782 120.500 0.047 0.000 2.393 158 R HA 0.032 4.373 4.340 0.000 0.000 0.244 158 R C -0.215 176.034 176.300 -0.085 0.000 0.920 158 R CA -0.046 55.995 56.100 -0.099 0.000 1.076 158 R CB 0.097 30.124 30.300 -0.455 0.000 1.119 158 R HN -0.024 nan 8.270 nan 0.000 0.524 159 D N 0.995 121.383 120.400 -0.020 0.000 2.434 159 D HA -0.022 4.618 4.640 0.000 0.000 0.252 159 D C -1.428 174.867 176.300 -0.009 0.000 1.185 159 D CA -1.456 52.541 54.000 -0.006 0.000 0.886 159 D CB 1.453 42.263 40.800 0.016 0.000 1.148 159 D HN 0.083 nan 8.370 nan 0.000 0.483 160 P HA -0.109 nan 4.420 nan 0.000 0.222 160 P C 1.349 178.649 177.300 0.000 0.000 1.147 160 P CA 0.705 63.798 63.100 -0.011 0.000 0.790 160 P CB 0.336 32.028 31.700 -0.013 0.000 0.780 161 L N -0.875 120.352 121.223 0.006 0.000 2.592 161 L HA 0.172 4.512 4.340 0.000 0.000 0.227 161 L C 0.649 177.519 176.870 -0.000 0.000 1.127 161 L CA 0.004 54.844 54.840 0.001 0.000 0.884 161 L CB -0.690 41.369 42.059 -0.001 0.000 1.065 161 L HN -0.069 nan 8.230 nan 0.000 0.457 162 K N 0.316 120.719 120.400 0.006 0.000 3.035 162 K HA -0.252 4.068 4.320 0.000 0.000 0.262 162 K C 1.134 177.738 176.600 0.006 0.000 1.024 162 K CA 0.276 56.570 56.287 0.011 0.000 0.748 162 K CB -2.109 30.399 32.500 0.013 0.000 1.247 162 K HN 0.590 nan 8.250 nan 0.000 0.482 163 G N 0.141 108.944 108.800 0.006 0.000 2.220 163 G HA2 -0.427 3.533 3.960 0.000 0.000 0.269 163 G HA3 -0.427 3.533 3.960 0.000 0.000 0.269 163 G C 0.875 175.766 174.900 -0.015 0.000 0.977 163 G CA 0.849 45.950 45.100 0.001 0.000 0.634 163 G HN 0.514 nan 8.290 nan 0.000 0.539 164 R N -0.165 120.322 120.500 -0.021 0.000 2.293 164 R HA 0.089 4.429 4.340 0.000 0.000 0.219 164 R C 1.317 177.595 176.300 -0.037 0.000 1.091 164 R CA 1.410 57.489 56.100 -0.035 0.000 1.004 164 R CB 0.044 30.323 30.300 -0.035 0.000 0.865 164 R HN 0.551 nan 8.270 nan 0.000 0.469 165 Q N 0.108 119.889 119.800 -0.031 0.000 2.433 165 Q HA 0.328 4.669 4.340 0.000 0.000 0.279 165 Q C -1.343 174.635 176.000 -0.036 0.000 1.105 165 Q CA -0.825 54.956 55.803 -0.037 0.000 0.815 165 Q CB 1.609 30.323 28.738 -0.039 0.000 1.403 165 Q HN 0.023 nan 8.270 nan 0.000 0.435 166 L N 3.230 124.428 121.223 -0.042 0.000 2.467 166 L HA 0.422 4.762 4.340 0.000 0.000 0.270 166 L C -2.210 174.645 176.870 -0.025 0.000 1.205 166 L CA -1.123 53.698 54.840 -0.032 0.000 0.828 166 L CB 0.430 42.456 42.059 -0.055 0.000 1.101 166 L HN 0.599 nan 8.230 nan 0.000 0.479 167 P HA 0.278 nan 4.420 nan 0.000 0.264 167 P C -0.600 176.637 177.300 -0.106 0.000 1.193 167 P CA 0.583 63.682 63.100 -0.002 0.000 0.763 167 P CB 0.205 31.967 31.700 0.103 0.000 0.810 171 S N 0.934 116.779 115.700 0.242 0.000 2.653 171 S HA 0.645 5.115 4.470 0.000 0.000 0.268 171 S C -2.135 172.516 174.600 0.086 0.000 1.153 171 S CA -0.528 57.755 58.200 0.139 0.000 1.036 171 S CB 0.851 64.051 63.200 -0.000 0.000 1.103 171 S HN 0.603 nan 8.310 nan 0.000 0.466 172 V N 6.818 126.807 119.914 0.124 0.000 2.462 172 V HA 0.391 4.511 4.120 0.000 0.000 0.257 172 V C 1.303 177.434 176.094 0.062 0.000 0.944 172 V CA -0.602 61.714 62.300 0.026 0.000 0.903 172 V CB 0.602 32.356 31.823 -0.113 0.000 1.128 172 V HN 0.877 nan 8.190 nan 0.000 0.486 173 R N 2.167 122.695 120.500 0.048 0.000 2.117 173 R HA -0.195 4.145 4.340 0.000 0.000 0.243 173 R C 2.073 178.403 176.300 0.051 0.000 1.143 173 R CA 2.216 58.350 56.100 0.057 0.000 0.968 173 R CB 0.162 30.503 30.300 0.067 0.000 0.863 173 R HN 0.771 nan 8.270 nan 0.000 0.444 174 E N 0.395 120.614 120.200 0.031 0.000 2.204 174 E HA -0.162 4.188 4.350 0.000 0.000 0.195 174 E C 0.461 177.072 176.600 0.018 0.000 0.990 174 E CA 1.462 57.876 56.400 0.023 0.000 0.821 174 E CB 0.048 29.751 29.700 0.005 0.000 0.750 174 E HN 0.453 nan 8.360 nan 0.000 0.477 175 A N 0.207 123.034 122.820 0.012 0.000 2.610 175 A HA 0.445 4.765 4.320 0.000 0.000 0.286 175 A C 1.135 178.749 177.584 0.049 0.000 1.306 175 A CA 0.417 52.459 52.037 0.009 0.000 0.942 175 A CB -0.294 18.677 19.000 -0.049 0.000 1.112 175 A HN 0.277 nan 8.150 nan 0.000 0.527 176 G N -0.521 108.304 108.800 0.041 0.000 2.366 176 G HA2 -0.280 3.680 3.960 0.000 0.000 0.299 176 G HA3 -0.280 3.680 3.960 0.000 0.000 0.299 176 G C -0.192 174.716 174.900 0.014 0.000 1.020 176 G CA 0.700 45.796 45.100 -0.006 0.000 1.026 176 G HN 0.914 nan 8.290 nan 0.000 0.512 177 F N 0.636 120.512 119.950 -0.124 0.000 2.513 177 F HA 0.616 5.143 4.527 0.000 0.000 0.358 177 F C 0.207 175.935 175.800 -0.120 0.000 1.118 177 F CA -1.907 56.018 58.000 -0.125 0.000 1.037 177 F CB 0.516 39.446 39.000 -0.118 0.000 1.276 177 F HN 0.144 nan 8.300 nan 0.000 0.446 178 F N 4.951 124.597 119.950 -0.506 0.000 2.529 178 F HA 0.168 4.695 4.527 0.000 0.000 0.365 178 F C 1.109 176.742 175.800 -0.277 0.000 1.102 178 F CA 0.224 57.920 58.000 -0.507 0.000 1.271 178 F CB 0.712 39.059 39.000 -1.088 0.000 1.120 178 F HN 0.464 nan 8.300 nan 0.000 0.579 179 T N 7.848 121.864 114.554 -0.896 0.000 2.709 179 T HA 0.020 4.370 4.350 0.000 0.000 0.269 179 T C 0.462 174.876 174.700 -0.476 0.000 1.008 179 T CA -0.238 61.493 62.100 -0.615 0.000 1.194 179 T CB -0.980 67.501 68.868 -0.645 0.000 0.986 179 T HN 0.454 nan 8.240 nan 0.000 0.508 180 I N 4.591 125.074 120.570 -0.144 0.000 2.696 180 I HA 0.229 4.399 4.170 0.000 0.000 0.284 180 I C 0.852 176.956 176.117 -0.021 0.000 1.129 180 I CA -0.059 61.221 61.300 -0.034 0.000 1.410 180 I CB 1.180 39.224 38.000 0.073 0.000 1.399 180 I HN 0.564 nan 8.210 nan 0.000 0.579 181 S N 2.772 118.495 115.700 0.038 0.000 2.542 181 S HA 0.522 4.992 4.470 0.000 0.000 0.293 181 S C 0.794 175.444 174.600 0.083 0.000 1.089 181 S CA -0.356 57.873 58.200 0.047 0.000 0.961 181 S CB 1.717 64.959 63.200 0.070 0.000 1.062 181 S HN 0.802 nan 8.310 nan 0.000 0.483 182 G N 2.382 111.221 108.800 0.064 0.000 2.534 182 G HA2 -0.010 3.950 3.960 0.000 0.000 0.217 182 G HA3 -0.010 3.950 3.960 0.000 0.000 0.217 182 G C 0.082 175.038 174.900 0.093 0.000 1.128 182 G CA 0.005 45.154 45.100 0.082 0.000 0.784 182 G HN 0.711 nan 8.290 nan 0.000 0.542 183 N N 0.804 119.549 118.700 0.076 0.000 2.420 183 N HA 0.367 5.107 4.740 0.000 0.000 0.262 183 N C -0.107 175.456 175.510 0.088 0.000 1.144 183 N CA -0.187 52.906 53.050 0.072 0.000 0.952 183 N CB 1.466 39.989 38.487 0.060 0.000 1.081 183 N HN 0.078 nan 8.380 nan 0.000 0.480 184 L N 1.743 123.016 121.223 0.084 0.000 2.461 184 L HA 0.112 4.452 4.340 0.000 0.000 0.272 184 L C 1.406 178.312 176.870 0.059 0.000 1.197 184 L CA 0.026 54.908 54.840 0.070 0.000 0.836 184 L CB 0.340 42.434 42.059 0.059 0.000 1.105 184 L HN 0.818 nan 8.230 nan 0.000 0.477 185 A N 0.673 123.519 122.820 0.044 0.000 4.320 185 A HA -0.328 3.992 4.320 0.000 0.000 0.253 185 A C 1.860 179.529 177.584 0.141 0.000 0.699 185 A CA 1.987 54.065 52.037 0.068 0.000 1.188 185 A CB -2.443 16.594 19.000 0.061 0.000 1.126 185 A HN 0.965 nan 8.150 nan 0.000 0.699 186 T N -0.874 113.754 114.554 0.123 0.000 2.721 186 T HA -0.314 4.036 4.350 0.000 0.000 0.268 186 T C 1.816 176.608 174.700 0.153 0.000 1.038 186 T CA 2.102 64.276 62.100 0.123 0.000 1.145 186 T CB -0.634 68.303 68.868 0.115 0.000 0.858 186 T HN 1.231 nan 8.240 nan 0.000 0.459 187 Q N 0.008 119.941 119.800 0.222 0.000 2.297 187 Q HA -0.029 4.311 4.340 0.000 0.000 0.204 187 Q C 1.979 178.077 176.000 0.164 0.000 0.962 187 Q CA 0.853 56.829 55.803 0.289 0.000 0.879 187 Q CB -1.048 27.950 28.738 0.432 0.000 0.947 187 Q HN 0.510 nan 8.270 nan 0.000 0.462 188 F N 1.890 121.841 119.950 0.002 0.000 2.095 188 F HA -0.162 4.365 4.527 0.000 0.000 0.298 188 F C 2.278 177.970 175.800 -0.180 0.000 1.104 188 F CA 1.178 59.142 58.000 -0.060 0.000 1.232 188 F CB -0.255 38.764 39.000 0.031 0.000 0.987 188 F HN -0.074 nan 8.300 nan 0.000 0.475 189 V N -0.177 119.717 119.914 -0.034 0.000 2.453 189 V HA -0.276 3.844 4.120 0.000 0.000 0.247 189 V C 2.147 178.042 176.094 -0.332 0.000 1.048 189 V CA 1.856 64.030 62.300 -0.209 0.000 1.049 189 V CB -0.878 30.836 31.823 -0.182 0.000 0.672 189 V HN 0.350 nan 8.190 nan 0.000 0.457 190 Q N 0.490 120.104 119.800 -0.308 0.000 2.170 190 Q HA -0.164 4.176 4.340 0.000 0.000 0.203 190 Q C 2.409 177.899 176.000 -0.851 0.000 0.976 190 Q CA 1.713 57.270 55.803 -0.411 0.000 0.858 190 Q CB -0.469 28.138 28.738 -0.218 0.000 0.907 190 Q HN 0.664 nan 8.270 nan 0.000 0.433 191 A N 0.568 122.635 122.820 -1.256 0.000 1.972 191 A HA -0.122 4.199 4.320 0.000 0.000 0.219 191 A C 2.327 179.518 177.584 -0.655 0.000 1.169 191 A CA 1.205 52.290 52.037 -1.586 0.000 0.635 191 A CB -0.527 17.794 19.000 -1.131 0.000 0.810 191 A HN 0.214 nan 8.150 nan 0.000 0.446 192 V N -0.222 119.398 119.914 -0.490 0.000 2.427 192 V HA -0.141 3.979 4.120 0.000 0.000 0.248 192 V C 2.762 178.728 176.094 -0.213 0.000 1.051 192 V CA 1.773 63.899 62.300 -0.290 0.000 1.048 192 V CB -1.317 30.358 31.823 -0.247 0.000 0.666 192 V HN 0.599 nan 8.190 nan 0.000 0.456 193 G N -1.508 107.136 108.800 -0.261 0.000 2.402 193 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 193 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 193 G C 1.385 176.210 174.900 -0.125 0.000 1.162 193 G CA 0.612 45.592 45.100 -0.199 0.000 0.777 193 G HN 0.601 nan 8.290 nan 0.000 0.539 194 W N 1.943 123.068 121.300 -0.291 0.000 2.342 194 W HA 0.277 4.937 4.660 0.000 0.000 0.297 194 W C 1.957 178.404 176.519 -0.120 0.000 1.213 194 W CA 1.023 58.272 57.345 -0.159 0.000 1.251 194 W CB -0.086 29.317 29.460 -0.095 0.000 1.136 194 W HN 0.281 nan 8.180 nan 0.000 0.526 198 S N 0.724 116.214 115.700 -0.351 0.000 2.382 198 S HA -0.000 4.470 4.470 0.000 0.000 0.228 198 S C 2.057 176.563 174.600 -0.156 0.000 1.027 198 S CA 2.234 60.260 58.200 -0.290 0.000 0.991 198 S CB -0.371 62.664 63.200 -0.275 0.000 0.823 198 S HN 1.422 nan 8.310 nan 0.000 0.469 199 A N 1.192 123.940 122.820 -0.121 0.000 1.930 199 A HA 0.118 4.438 4.320 0.000 0.000 0.217 199 A C 2.103 179.640 177.584 -0.080 0.000 1.175 199 A CA 1.177 53.167 52.037 -0.078 0.000 0.627 199 A CB -0.668 18.299 19.000 -0.056 0.000 0.815 199 A HN 0.621 nan 8.150 nan 0.000 0.443 200 I N -0.760 119.750 120.570 -0.101 0.000 2.361 200 I HA -0.177 3.993 4.170 0.000 0.000 0.251 200 I C 1.612 177.678 176.117 -0.085 0.000 1.133 200 I CA 1.086 62.332 61.300 -0.090 0.000 1.413 200 I CB -0.049 37.885 38.000 -0.109 0.000 1.073 200 I HN 0.105 nan 8.210 nan 0.000 0.424 201 K N 0.751 121.089 120.400 -0.103 0.000 2.417 201 K HA 0.181 4.501 4.320 0.000 0.000 0.196 201 K C 1.019 177.577 176.600 -0.070 0.000 1.023 201 K CA 0.513 56.746 56.287 -0.090 0.000 1.122 201 K CB 0.217 32.648 32.500 -0.114 0.000 0.850 201 K HN 0.362 nan 8.250 nan 0.000 0.521 202 G N 2.581 111.342 108.800 -0.064 0.000 2.225 202 G HA2 -0.266 3.694 3.960 0.000 0.000 0.267 202 G HA3 -0.266 3.694 3.960 0.000 0.000 0.267 202 G C 0.038 174.911 174.900 -0.045 0.000 1.024 202 G CA 0.662 45.734 45.100 -0.047 0.000 0.784 202 G HN 0.356 nan 8.290 nan 0.000 0.507 203 D N -0.848 119.517 120.400 -0.059 0.000 2.447 203 D HA 0.587 5.227 4.640 0.000 0.000 0.265 203 D C 1.815 178.100 176.300 -0.026 0.000 1.250 203 D CA 0.601 54.572 54.000 -0.049 0.000 1.046 203 D CB 0.791 41.541 40.800 -0.083 0.000 1.095 203 D HN 0.326 nan 8.370 nan 0.000 0.555 204 T N -2.646 111.906 114.554 -0.003 0.000 3.170 204 T HA 0.296 4.646 4.350 0.000 0.000 0.288 204 T C 0.447 175.178 174.700 0.051 0.000 0.992 204 T CA -0.457 61.652 62.100 0.015 0.000 0.909 204 T CB 0.194 69.072 68.868 0.016 0.000 1.133 204 T HN 0.139 nan 8.240 nan 0.000 0.530 205 K N 1.900 122.347 120.400 0.077 0.000 2.118 205 K HA 0.703 5.023 4.320 0.000 0.000 0.264 205 K C -0.044 176.705 176.600 0.248 0.000 1.000 205 K CA -0.819 55.580 56.287 0.186 0.000 0.929 205 K CB 1.401 34.076 32.500 0.291 0.000 1.021 205 K HN 0.473 nan 8.250 nan 0.000 0.463 206 I N -2.237 118.505 120.570 0.288 0.000 3.067 206 I HA 0.732 4.902 4.170 0.000 0.000 0.312 206 I C -0.907 175.371 176.117 0.268 0.000 1.073 206 I CA -1.180 60.271 61.300 0.251 0.000 1.016 206 I CB 2.183 40.246 38.000 0.105 0.000 1.227 206 I HN 0.537 nan 8.210 nan 0.000 0.456 207 A N 1.841 124.770 122.820 0.183 0.000 2.325 207 A HA 0.716 5.036 4.320 0.000 0.000 0.333 207 A C -0.391 177.186 177.584 -0.011 0.000 1.155 207 A CA -0.556 51.515 52.037 0.058 0.000 0.814 207 A CB 1.329 20.370 19.000 0.068 0.000 1.206 207 A HN 0.714 nan 8.150 nan 0.000 0.482 208 S N 0.852 116.563 115.700 0.018 0.000 2.653 208 S HA 0.589 5.059 4.470 0.000 0.000 0.272 208 S C -0.196 174.398 174.600 -0.009 0.000 1.221 208 S CA 0.032 58.230 58.200 -0.003 0.000 1.149 208 S CB -0.043 63.262 63.200 0.175 0.000 1.029 208 S HN 1.480 nan 8.310 nan 0.000 0.481 209 A N 3.969 126.645 122.820 -0.240 0.000 2.304 209 A HA 0.806 5.127 4.320 0.000 0.000 0.301 209 A C -1.095 176.363 177.584 -0.210 0.000 1.132 209 A CA -0.559 51.404 52.037 -0.124 0.000 0.819 209 A CB 0.439 19.183 19.000 -0.427 0.000 1.094 209 A HN 0.804 nan 8.150 nan 0.000 0.492 210 W N 0.233 121.769 121.300 0.394 0.000 2.950 210 W HA 0.766 5.426 4.660 0.000 0.000 0.340 210 W C -0.505 176.097 176.519 0.138 0.000 1.139 210 W CA -0.405 57.115 57.345 0.292 0.000 1.188 210 W CB 1.839 31.358 29.460 0.098 0.000 1.426 210 W HN 0.655 nan 8.180 nan 0.000 0.531 211 I N 0.878 121.530 120.570 0.136 0.000 2.800 211 I HA 0.575 4.745 4.170 0.000 0.000 0.294 211 I C -0.085 175.925 176.117 -0.179 0.000 1.538 211 I CA -0.554 60.632 61.300 -0.191 0.000 1.010 211 I CB 1.508 39.079 38.000 -0.715 0.000 1.381 211 I HN 0.543 nan 8.210 nan 0.000 0.462 212 G N 3.208 111.878 108.800 -0.217 0.000 2.502 212 G HA2 0.222 4.182 3.960 0.000 0.000 0.305 212 G HA3 0.222 4.182 3.960 0.000 0.000 0.305 212 G C 0.626 175.292 174.900 -0.390 0.000 1.190 212 G CA 0.238 45.207 45.100 -0.218 0.000 0.933 212 G HN 0.783 nan 8.290 nan 0.000 0.503 213 D N -0.137 119.982 120.400 -0.470 0.000 2.123 213 D HA -0.146 4.494 4.640 0.000 0.000 0.196 213 D C 2.183 178.165 176.300 -0.530 0.000 0.992 213 D CA 1.525 55.038 54.000 -0.811 0.000 0.833 213 D CB -0.842 39.508 40.800 -0.750 0.000 0.954 213 D HN 0.480 nan 8.370 nan 0.000 0.455 214 G N 1.159 109.780 108.800 -0.299 0.000 2.446 214 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 214 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 214 G C 1.875 176.661 174.900 -0.190 0.000 1.168 214 G CA 1.683 46.667 45.100 -0.194 0.000 0.771 214 G HN 0.528 nan 8.290 nan 0.000 0.551 215 A N 0.796 123.496 122.820 -0.200 0.000 2.121 215 A HA 0.026 4.346 4.320 0.000 0.000 0.218 215 A C 2.553 179.987 177.584 -0.250 0.000 1.154 215 A CA 2.361 54.294 52.037 -0.174 0.000 0.679 215 A CB -0.973 17.937 19.000 -0.151 0.000 0.795 215 A HN 0.563 nan 8.150 nan 0.000 0.458 216 T N -2.285 111.999 114.554 -0.450 0.000 2.849 216 T HA -0.016 4.334 4.350 0.000 0.000 0.270 216 T C 1.683 176.180 174.700 -0.339 0.000 1.066 216 T CA 1.428 63.076 62.100 -0.754 0.000 1.130 216 T CB -0.472 67.753 68.868 -1.072 0.000 0.864 216 T HN 0.583 nan 8.240 nan 0.000 0.481 217 A N 0.588 123.305 122.820 -0.171 0.000 2.209 217 A HA 0.238 4.558 4.320 0.000 0.000 0.212 217 A C 1.114 178.705 177.584 0.011 0.000 1.158 217 A CA 0.168 52.175 52.037 -0.049 0.000 0.742 217 A CB -0.416 18.553 19.000 -0.051 0.000 0.790 217 A HN 0.537 nan 8.150 nan 0.000 0.472 218 E N 0.209 120.417 120.200 0.014 0.000 2.354 218 E HA 0.264 4.614 4.350 0.000 0.000 0.269 218 E C 1.413 178.096 176.600 0.138 0.000 1.036 218 E CA 0.564 56.999 56.400 0.059 0.000 0.876 218 E CB 0.892 30.616 29.700 0.040 0.000 1.009 218 E HN 0.339 nan 8.360 nan 0.000 0.416 219 S N 3.130 118.903 115.700 0.122 0.000 2.392 219 S HA -0.242 4.228 4.470 0.000 0.000 0.232 219 S C 1.100 175.820 174.600 0.199 0.000 1.041 219 S CA 1.614 59.910 58.200 0.159 0.000 1.026 219 S CB -0.216 63.054 63.200 0.117 0.000 0.845 219 S HN 0.627 nan 8.310 nan 0.000 0.465 220 D N 0.275 120.774 120.400 0.164 0.000 2.350 220 D HA 0.028 4.668 4.640 0.000 0.000 0.216 220 D C 1.306 177.754 176.300 0.246 0.000 0.968 220 D CA 0.493 54.588 54.000 0.158 0.000 0.894 220 D CB -0.310 40.562 40.800 0.120 0.000 0.909 220 D HN 0.517 nan 8.370 nan 0.000 0.520 221 F N 1.403 121.441 119.950 0.147 0.000 2.084 221 F HA -0.179 4.348 4.527 0.000 0.000 0.296 221 F C 2.320 178.287 175.800 0.278 0.000 1.111 221 F CA 1.538 59.654 58.000 0.194 0.000 1.224 221 F CB -0.488 38.537 39.000 0.042 0.000 0.991 221 F HN 0.055 nan 8.300 nan 0.000 0.471 222 H N -0.722 118.400 119.070 0.086 0.000 2.353 222 H HA -0.147 4.409 4.556 0.000 0.000 0.300 222 H C 1.862 177.195 175.328 0.009 0.000 1.090 222 H CA 1.884 57.930 56.048 -0.004 0.000 1.327 222 H CB -0.183 29.651 29.762 0.120 0.000 1.383 222 H HN 0.275 nan 8.280 nan 0.000 0.508 223 T N 0.780 115.342 114.554 0.013 0.000 2.759 223 T HA -0.135 4.215 4.350 0.000 0.000 0.269 223 T C 2.184 176.888 174.700 0.008 0.000 1.042 223 T CA 1.166 63.268 62.100 0.004 0.000 1.140 223 T CB -0.493 68.386 68.868 0.019 0.000 0.864 223 T HN 0.517 nan 8.240 nan 0.000 0.455 224 A N 1.410 124.202 122.820 -0.047 0.000 1.877 224 A HA 0.009 4.329 4.320 0.000 0.000 0.216 224 A C 2.318 179.821 177.584 -0.136 0.000 1.186 224 A CA 1.172 53.138 52.037 -0.119 0.000 0.620 224 A CB -0.830 18.099 19.000 -0.118 0.000 0.822 224 A HN 0.468 nan 8.150 nan 0.000 0.443 225 L N -0.741 120.357 121.223 -0.208 0.000 2.046 225 L HA -0.180 4.160 4.340 0.000 0.000 0.208 225 L C 2.812 179.640 176.870 -0.070 0.000 1.077 225 L CA 1.895 56.627 54.840 -0.180 0.000 0.747 225 L CB -1.374 40.532 42.059 -0.254 0.000 0.896 225 L HN 0.364 nan 8.230 nan 0.000 0.432 226 T N 0.080 114.576 114.554 -0.097 0.000 2.622 226 T HA -0.185 4.165 4.350 0.000 0.000 0.266 226 T C 1.667 176.381 174.700 0.023 0.000 1.047 226 T CA 1.634 63.695 62.100 -0.065 0.000 1.159 226 T CB -0.393 68.376 68.868 -0.164 0.000 0.863 226 T HN 0.073 nan 8.240 nan 0.000 0.422 227 F N 1.599 121.520 119.950 -0.047 0.000 2.171 227 F HA 0.042 4.569 4.527 0.000 0.000 0.300 227 F C 2.602 178.455 175.800 0.089 0.000 1.090 227 F CA 0.558 58.610 58.000 0.087 0.000 1.293 227 F CB -0.968 38.065 39.000 0.054 0.000 1.013 227 F HN 0.136 nan 8.300 nan 0.000 0.486 228 A N -0.666 122.249 122.820 0.158 0.000 1.877 228 A HA -0.286 4.034 4.320 0.000 0.000 0.216 228 A C 2.061 179.689 177.584 0.074 0.000 1.186 228 A CA 2.214 54.289 52.037 0.063 0.000 0.620 228 A CB -1.144 17.830 19.000 -0.044 0.000 0.822 228 A HN 0.487 nan 8.150 nan 0.000 0.443 229 H N -0.235 118.806 119.070 -0.048 0.000 2.299 229 H HA -0.058 4.498 4.556 0.000 0.000 0.302 229 H C 1.884 177.134 175.328 -0.131 0.000 1.078 229 H CA 1.990 57.990 56.048 -0.080 0.000 1.323 229 H CB -0.581 29.127 29.762 -0.090 0.000 1.381 229 H HN 0.078 nan 8.280 nan 0.000 0.498 230 V N 0.053 119.712 119.914 -0.425 0.000 2.324 230 V HA -0.299 3.822 4.120 0.000 0.000 0.250 230 V C 1.610 177.288 176.094 -0.695 0.000 1.060 230 V CA 2.243 64.129 62.300 -0.690 0.000 1.042 230 V CB -0.710 30.623 31.823 -0.817 0.000 0.650 230 V HN 0.535 nan 8.190 nan 0.000 0.450 231 Y N -1.297 118.888 120.300 -0.192 0.000 2.458 231 Y HA 0.403 4.953 4.550 0.000 0.000 0.256 231 Y C 1.332 177.170 175.900 -0.104 0.000 1.159 231 Y CA -0.167 57.854 58.100 -0.131 0.000 1.261 231 Y CB -0.100 38.312 38.460 -0.081 0.000 1.119 231 Y HN 0.136 nan 8.280 nan 0.000 0.524 232 R N 1.065 121.557 120.500 -0.014 0.000 3.264 232 R HA -0.199 4.141 4.340 0.000 0.000 0.251 232 R C -0.605 175.706 176.300 0.018 0.000 0.971 232 R CA 0.251 56.347 56.100 -0.006 0.000 0.658 232 R CB -1.257 29.024 30.300 -0.031 0.000 1.095 232 R HN 0.347 nan 8.270 nan 0.000 0.443 233 A N 2.255 125.095 122.820 0.033 0.000 2.440 233 A HA 0.380 4.700 4.320 0.000 0.000 0.251 233 A C -1.867 175.707 177.584 -0.018 0.000 1.089 233 A CA -0.950 51.093 52.037 0.009 0.000 0.779 233 A CB 0.289 19.291 19.000 0.003 0.000 1.022 233 A HN 0.341 nan 8.150 nan 0.000 0.492 234 P HA 0.268 nan 4.420 nan 0.000 0.237 234 P C -0.950 176.345 177.300 -0.007 0.000 1.788 234 P CA 0.246 63.339 63.100 -0.012 0.000 1.061 234 P CB -0.151 31.551 31.700 0.004 0.000 1.967 235 V N 3.601 123.484 119.914 -0.051 0.000 2.876 235 V HA 0.432 4.552 4.120 0.000 0.000 0.312 235 V C 0.345 176.367 176.094 -0.121 0.000 1.085 235 V CA -0.865 61.378 62.300 -0.095 0.000 0.945 235 V CB 2.880 34.594 31.823 -0.181 0.000 1.017 235 V HN 0.170 nan 8.190 nan 0.000 0.428 236 I N 4.258 124.745 120.570 -0.138 0.000 2.330 236 I HA 0.388 4.558 4.170 0.000 0.000 0.289 236 I C -0.651 175.318 176.117 -0.246 0.000 1.001 236 I CA -0.337 60.878 61.300 -0.140 0.000 1.193 236 I CB 1.278 39.221 38.000 -0.095 0.000 1.345 236 I HN 0.362 nan 8.210 nan 0.000 0.461 237 L N 7.285 128.380 121.223 -0.214 0.000 2.270 237 L HA 0.353 4.693 4.340 0.000 0.000 0.286 237 L C -0.127 176.761 176.870 0.029 0.000 1.059 237 L CA -0.293 54.422 54.840 -0.209 0.000 0.839 237 L CB -0.112 41.826 42.059 -0.200 0.000 1.221 237 L HN 0.572 nan 8.230 nan 0.000 0.431 238 N N 3.180 121.882 118.700 0.003 0.000 2.426 238 N HA 0.357 5.097 4.740 0.000 0.000 0.275 238 N C -0.814 174.819 175.510 0.206 0.000 1.019 238 N CA -0.355 52.693 53.050 -0.003 0.000 0.941 238 N CB 2.912 41.085 38.487 -0.523 0.000 1.123 238 N HN 0.158 nan 8.380 nan 0.000 0.486 239 V N 2.677 122.689 119.914 0.162 0.000 2.378 239 V HA 0.206 4.326 4.120 0.000 0.000 0.288 239 V C 0.144 176.328 176.094 0.150 0.000 1.016 239 V CA -0.788 61.541 62.300 0.048 0.000 0.840 239 V CB 1.765 33.551 31.823 -0.062 0.000 0.994 239 V HN 0.328 nan 8.190 nan 0.000 0.431 240 V N 4.755 124.756 119.914 0.146 0.000 2.339 240 V HA 0.251 4.371 4.120 0.000 0.000 0.261 240 V C 0.424 176.517 176.094 -0.001 0.000 1.058 240 V CA -0.431 61.984 62.300 0.193 0.000 0.897 240 V CB 0.954 32.888 31.823 0.186 0.000 1.052 240 V HN 0.871 nan 8.190 nan 0.000 0.480 241 N N 4.490 123.203 118.700 0.022 0.000 2.602 241 N HA 0.107 4.847 4.740 0.000 0.000 0.238 241 N C 0.713 176.275 175.510 0.086 0.000 1.084 241 N CA -0.453 52.571 53.050 -0.044 0.000 0.952 241 N CB 0.415 38.931 38.487 0.048 0.000 1.244 241 N HN 0.657 nan 8.380 nan 0.000 0.512 242 N N 2.588 121.308 118.700 0.033 0.000 2.276 242 N HA 0.022 4.762 4.740 0.000 0.000 0.212 242 N C -0.256 175.296 175.510 0.070 0.000 1.127 242 N CA -0.099 52.971 53.050 0.034 0.000 0.834 242 N CB 0.258 38.725 38.487 -0.033 0.000 1.014 242 N HN 0.323 nan 8.380 nan 0.000 0.491 243 Q N -2.850 117.007 119.800 0.096 0.000 2.258 243 Q HA -0.202 4.138 4.340 0.000 0.000 0.167 243 Q C -1.088 174.687 176.000 -0.376 0.000 0.586 243 Q CA 1.688 57.501 55.803 0.017 0.000 1.398 243 Q CB -2.108 26.854 28.738 0.373 0.000 1.415 243 Q HN 0.709 nan 8.270 nan 0.000 0.903 244 W N -0.552 120.738 121.300 -0.017 0.000 3.083 244 W HA 0.742 5.402 4.660 0.000 0.000 0.333 244 W C -0.757 175.717 176.519 -0.076 0.000 1.217 244 W CA -0.315 57.010 57.345 -0.034 0.000 1.170 244 W CB 1.455 30.899 29.460 -0.026 0.000 1.437 244 W HN 0.074 nan 8.180 nan 0.000 0.557 245 A N 3.229 126.134 122.820 0.142 0.000 2.745 245 A HA 0.726 5.046 4.320 0.000 0.000 0.301 245 A C 0.167 177.695 177.584 -0.094 0.000 1.188 245 A CA -0.295 51.754 52.037 0.021 0.000 0.746 245 A CB -0.308 18.662 19.000 -0.050 0.000 1.207 245 A HN 0.830 nan 8.150 nan 0.000 0.432 246 I N 0.061 120.510 120.570 -0.203 0.000 4.906 246 I HA -0.437 3.733 4.170 0.000 0.000 0.038 246 I C 2.034 177.911 176.117 -0.401 0.000 0.635 246 I CA 2.010 63.050 61.300 -0.434 0.000 0.213 246 I CB -1.109 36.565 38.000 -0.543 0.000 0.323 246 I HN 0.852 nan 8.210 nan 0.000 0.150 247 S N -0.253 115.111 115.700 -0.561 0.000 2.540 247 S HA 0.182 4.652 4.470 0.000 0.000 0.218 247 S C 0.374 174.803 174.600 -0.285 0.000 0.977 247 S CA 0.264 57.795 58.200 -1.116 0.000 0.918 247 S CB 0.090 62.775 63.200 -0.859 0.000 0.806 247 S HN 0.535 nan 8.310 nan 0.000 0.496 248 T N 3.715 118.240 114.554 -0.049 0.000 2.744 248 T HA 0.428 4.778 4.350 0.000 0.000 0.291 248 T C -0.621 174.081 174.700 0.004 0.000 0.957 248 T CA -0.471 61.645 62.100 0.026 0.000 1.002 248 T CB 0.370 69.200 68.868 -0.063 0.000 0.919 248 T HN 0.326 nan 8.240 nan 0.000 0.468 249 F N 3.919 123.634 119.950 -0.393 0.000 2.518 249 F HA 0.165 4.692 4.527 0.000 0.000 0.359 249 F C 1.728 177.228 175.800 -0.501 0.000 1.118 249 F CA -1.444 56.001 58.000 -0.924 0.000 1.287 249 F CB 0.931 39.411 39.000 -0.866 0.000 1.132 249 F HN 0.625 nan 8.300 nan 0.000 0.587 250 Q N 4.463 123.551 119.800 -1.187 0.000 2.376 250 Q HA -0.140 4.200 4.340 0.000 0.000 0.211 250 Q C 1.624 177.205 176.000 -0.698 0.000 0.986 250 Q CA 1.805 57.156 55.803 -0.753 0.000 0.886 250 Q CB -1.051 27.404 28.738 -0.471 0.000 0.927 250 Q HN 0.659 nan 8.270 nan 0.000 0.457 251 A N 1.059 123.215 122.820 -1.106 0.000 1.972 251 A HA -0.046 4.274 4.320 0.000 0.000 0.219 251 A C 2.063 179.489 177.584 -0.264 0.000 1.169 251 A CA 1.278 52.992 52.037 -0.538 0.000 0.635 251 A CB -0.570 18.244 19.000 -0.311 0.000 0.810 251 A HN 0.476 nan 8.150 nan 0.000 0.446 252 I N -0.461 119.968 120.570 -0.235 0.000 3.176 252 I HA -0.117 4.053 4.170 0.000 0.000 0.275 252 I C 2.258 178.307 176.117 -0.114 0.000 1.298 252 I CA 0.662 61.881 61.300 -0.134 0.000 1.445 252 I CB -0.033 37.904 38.000 -0.105 0.000 1.075 252 I HN 0.344 nan 8.210 nan 0.000 0.482 253 A N 0.294 123.037 122.820 -0.128 0.000 2.275 253 A HA 0.422 4.743 4.320 0.000 0.000 0.212 253 A C 1.706 179.276 177.584 -0.023 0.000 1.201 253 A CA 0.663 52.666 52.037 -0.057 0.000 0.843 253 A CB -0.158 18.828 19.000 -0.024 0.000 0.873 253 A HN 0.489 nan 8.150 nan 0.000 0.492 254 G N -2.125 106.622 108.800 -0.088 0.000 2.148 254 G HA2 -0.100 3.860 3.960 0.000 0.000 0.203 254 G HA3 -0.100 3.860 3.960 0.000 0.000 0.203 254 G C 1.032 175.790 174.900 -0.235 0.000 0.993 254 G CA 0.255 45.287 45.100 -0.114 0.000 0.661 254 G HN 1.176 nan 8.290 nan 0.000 0.518 255 G N -0.189 108.431 108.800 -0.300 0.000 2.650 255 G HA2 0.269 4.229 3.960 0.000 0.000 0.214 255 G HA3 0.269 4.229 3.960 0.000 0.000 0.214 255 G C 0.509 175.242 174.900 -0.279 0.000 1.136 255 G CA 0.780 45.602 45.100 -0.463 0.000 0.789 255 G HN 0.664 nan 8.290 nan 0.000 0.536 256 E N 0.828 120.924 120.200 -0.174 0.000 2.415 256 E HA 0.227 4.577 4.350 0.000 0.000 0.260 256 E C 0.576 177.159 176.600 -0.028 0.000 1.016 256 E CA 0.192 56.554 56.400 -0.062 0.000 0.924 256 E CB 0.075 29.774 29.700 -0.003 0.000 0.961 256 E HN 0.137 nan 8.360 nan 0.000 0.459 257 S N 1.383 117.096 115.700 0.021 0.000 3.270 257 S HA -0.229 4.241 4.470 0.000 0.000 0.293 257 S C 0.133 174.785 174.600 0.087 0.000 1.278 257 S CA 1.320 59.554 58.200 0.056 0.000 1.038 257 S CB -1.934 61.291 63.200 0.041 0.000 1.218 257 S HN 0.871 nan 8.310 nan 0.000 0.659 258 T N -1.726 112.820 114.554 -0.013 0.000 2.716 258 T HA 0.787 5.138 4.350 0.000 0.000 0.286 258 T C -0.424 174.042 174.700 -0.389 0.000 1.052 258 T CA 0.018 62.085 62.100 -0.056 0.000 1.024 258 T CB 2.250 71.056 68.868 -0.102 0.000 1.349 258 T HN 0.606 nan 8.240 nan 0.000 0.525 259 T N -1.600 112.577 114.554 -0.628 0.000 2.883 259 T HA 0.612 4.962 4.350 0.000 0.000 0.296 259 T C -0.067 174.279 174.700 -0.591 0.000 1.117 259 T CA -0.878 60.809 62.100 -0.687 0.000 1.006 259 T CB 1.188 69.563 68.868 -0.821 0.000 1.191 259 T HN 0.427 nan 8.240 nan 0.000 0.508 260 F N 0.612 120.457 119.950 -0.174 0.000 2.367 260 F HA 0.264 4.791 4.527 0.000 0.000 0.298 260 F C 2.833 178.611 175.800 -0.036 0.000 1.094 260 F CA 0.590 58.529 58.000 -0.102 0.000 1.409 260 F CB -0.477 38.444 39.000 -0.131 0.000 1.064 260 F HN 0.784 nan 8.300 nan 0.000 0.528 261 A N 0.450 123.289 122.820 0.032 0.000 1.930 261 A HA -0.032 4.288 4.320 0.000 0.000 0.217 261 A C 2.523 180.131 177.584 0.040 0.000 1.175 261 A CA 1.555 53.600 52.037 0.014 0.000 0.627 261 A CB -1.546 17.410 19.000 -0.074 0.000 0.815 261 A HN 0.378 nan 8.150 nan 0.000 0.443 262 G N -0.644 108.156 108.800 0.001 0.000 2.501 262 G HA2 -0.221 3.740 3.960 0.000 0.000 0.220 262 G HA3 -0.221 3.740 3.960 0.000 0.000 0.220 262 G C 1.657 176.642 174.900 0.142 0.000 1.114 262 G CA 0.814 46.014 45.100 0.166 0.000 0.757 262 G HN 0.585 nan 8.290 nan 0.000 0.559 263 R N -0.183 120.397 120.500 0.134 0.000 2.193 263 R HA 0.033 4.374 4.340 0.000 0.000 0.213 263 R C 2.801 179.186 176.300 0.142 0.000 1.055 263 R CA 0.675 56.880 56.100 0.174 0.000 0.995 263 R CB -0.163 30.316 30.300 0.298 0.000 0.893 263 R HN 0.346 nan 8.270 nan 0.000 0.459 264 G N 0.237 109.110 108.800 0.122 0.000 2.394 264 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 264 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 264 G C 1.402 176.309 174.900 0.012 0.000 1.165 264 G CA 0.267 45.402 45.100 0.058 0.000 0.784 264 G HN 0.079 nan 8.290 nan 0.000 0.535 265 V N 1.658 121.593 119.914 0.034 0.000 2.332 265 V HA -0.090 4.030 4.120 0.000 0.000 0.248 265 V C 3.096 179.179 176.094 -0.018 0.000 1.055 265 V CA 2.002 64.309 62.300 0.012 0.000 1.038 265 V CB -0.991 30.859 31.823 0.045 0.000 0.651 265 V HN 0.425 nan 8.190 nan 0.000 0.450 266 G N -1.898 106.907 108.800 0.009 0.000 2.471 266 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 266 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 266 G C 1.223 176.096 174.900 -0.046 0.000 1.125 266 G CA 1.128 46.226 45.100 -0.004 0.000 0.775 266 G HN 0.574 nan 8.290 nan 0.000 0.548 267 C N 0.760 120.015 119.300 -0.076 0.000 2.589 267 C HA 0.560 5.020 4.460 0.000 0.000 0.307 267 C C 1.874 176.601 174.990 -0.439 0.000 1.328 267 C CA -0.320 58.604 59.018 -0.158 0.000 1.742 267 C CB -0.975 26.720 27.740 -0.075 0.000 2.037 267 C HN 0.741 nan 8.230 nan 0.000 0.592 268 G N 1.621 110.174 108.800 -0.411 0.000 2.160 268 G HA2 -0.253 3.707 3.960 0.000 0.000 0.251 268 G HA3 -0.253 3.707 3.960 0.000 0.000 0.251 268 G C -0.158 174.561 174.900 -0.301 0.000 1.008 268 G CA 0.105 44.870 45.100 -0.559 0.000 0.724 268 G HN 0.593 nan 8.290 nan 0.000 0.514 269 I N 0.800 121.279 120.570 -0.151 0.000 2.404 269 I HA 0.617 4.787 4.170 0.000 0.000 0.293 269 I C 0.897 177.021 176.117 0.012 0.000 0.992 269 I CA -0.793 60.484 61.300 -0.039 0.000 1.149 269 I CB 1.905 39.888 38.000 -0.028 0.000 1.315 269 I HN 0.246 nan 8.210 nan 0.000 0.446 270 A N 4.842 127.697 122.820 0.059 0.000 2.548 270 A HA 0.437 4.757 4.320 0.000 0.000 0.247 270 A C 0.046 177.693 177.584 0.106 0.000 1.067 270 A CA 0.322 52.429 52.037 0.118 0.000 0.757 270 A CB -0.068 19.066 19.000 0.223 0.000 0.996 270 A HN 0.691 nan 8.150 nan 0.000 0.504 271 S N 0.973 116.712 115.700 0.065 0.000 2.568 271 S HA 0.772 5.243 4.470 0.000 0.000 0.293 271 S C -1.118 173.447 174.600 -0.058 0.000 1.089 271 S CA -0.506 57.702 58.200 0.013 0.000 0.945 271 S CB 1.365 64.574 63.200 0.015 0.000 1.077 271 S HN 0.557 nan 8.310 nan 0.000 0.485 272 L N 1.926 123.064 121.223 -0.142 0.000 2.464 272 L HA 0.536 4.876 4.340 0.000 0.000 0.266 272 L C -0.466 176.215 176.870 -0.315 0.000 0.965 272 L CA -0.297 54.387 54.840 -0.259 0.000 0.833 272 L CB 1.859 43.699 42.059 -0.365 0.000 1.296 272 L HN 0.673 nan 8.230 nan 0.000 0.405 273 R N 2.924 123.258 120.500 -0.277 0.000 2.275 273 R HA 0.782 5.122 4.340 0.000 0.000 0.326 273 R C -1.530 174.601 176.300 -0.280 0.000 0.973 273 R CA -0.347 55.602 56.100 -0.250 0.000 0.854 273 R CB 0.982 31.183 30.300 -0.165 0.000 1.156 273 R HN 0.459 nan 8.270 nan 0.000 0.487 274 V N 2.794 122.513 119.914 -0.326 0.000 2.769 274 V HA 0.173 4.294 4.120 0.000 0.000 0.312 274 V C -0.087 176.022 176.094 0.025 0.000 1.058 274 V CA -0.956 61.205 62.300 -0.232 0.000 0.952 274 V CB 1.843 33.464 31.823 -0.337 0.000 1.019 274 V HN 0.698 nan 8.190 nan 0.000 0.445 275 D N 2.491 122.911 120.400 0.033 0.000 2.363 275 D HA 0.087 4.727 4.640 0.000 0.000 0.263 275 D C 1.173 177.614 176.300 0.235 0.000 1.258 275 D CA 0.580 54.644 54.000 0.106 0.000 0.907 275 D CB 1.656 42.480 40.800 0.039 0.000 1.107 275 D HN 0.728 nan 8.370 nan 0.000 0.495 276 G N 3.722 112.708 108.800 0.310 0.000 2.650 276 G HA2 -0.177 3.783 3.960 0.000 0.000 0.214 276 G HA3 -0.177 3.783 3.960 0.000 0.000 0.214 276 G C 0.967 175.979 174.900 0.188 0.000 1.136 276 G CA -0.128 45.157 45.100 0.309 0.000 0.789 276 G HN 0.445 nan 8.290 nan 0.000 0.536 277 N N 0.764 119.592 118.700 0.215 0.000 2.273 277 N HA 0.110 4.851 4.740 0.000 0.000 0.231 277 N C -0.761 174.850 175.510 0.169 0.000 1.134 277 N CA -0.113 53.063 53.050 0.211 0.000 0.856 277 N CB 0.855 39.514 38.487 0.287 0.000 1.068 277 N HN 0.160 nan 8.380 nan 0.000 0.510 278 D N -0.029 120.455 120.400 0.140 0.000 2.462 278 D HA 0.077 4.717 4.640 0.000 0.000 0.249 278 D C 0.617 176.994 176.300 0.129 0.000 1.117 278 D CA -0.681 53.389 54.000 0.117 0.000 0.900 278 D CB 0.084 40.923 40.800 0.065 0.000 1.039 278 D HN -0.082 nan 8.370 nan 0.000 0.516 279 F N 3.024 123.001 119.950 0.044 0.000 2.087 279 F HA -0.296 4.231 4.527 0.000 0.000 0.299 279 F C 1.928 177.787 175.800 0.098 0.000 1.100 279 F CA 1.605 59.634 58.000 0.049 0.000 1.226 279 F CB 0.037 39.049 39.000 0.020 0.000 0.983 279 F HN 0.258 nan 8.300 nan 0.000 0.479 280 V N 0.190 120.248 119.914 0.239 0.000 2.332 280 V HA -0.360 3.760 4.120 0.000 0.000 0.248 280 V C 2.665 178.845 176.094 0.144 0.000 1.055 280 V CA 1.901 64.321 62.300 0.200 0.000 1.038 280 V CB -1.609 30.286 31.823 0.120 0.000 0.651 280 V HN 0.492 nan 8.190 nan 0.000 0.450 281 A N -0.461 122.405 122.820 0.078 0.000 1.972 281 A HA -0.130 4.190 4.320 0.000 0.000 0.219 281 A C 2.347 179.970 177.584 0.065 0.000 1.169 281 A CA 1.921 53.974 52.037 0.027 0.000 0.635 281 A CB -0.538 18.444 19.000 -0.030 0.000 0.810 281 A HN 0.366 nan 8.150 nan 0.000 0.446 282 V N -1.654 118.284 119.914 0.041 0.000 2.453 282 V HA -0.213 3.907 4.120 0.000 0.000 0.247 282 V C 2.297 178.384 176.094 -0.012 0.000 1.048 282 V CA 1.851 64.165 62.300 0.023 0.000 1.049 282 V CB -0.920 30.681 31.823 -0.370 0.000 0.672 282 V HN 0.734 nan 8.190 nan 0.000 0.457 283 Y N 1.382 121.542 120.300 -0.233 0.000 2.220 283 Y HA -0.026 4.524 4.550 0.000 0.000 0.291 283 Y C 2.357 178.318 175.900 0.101 0.000 1.129 283 Y CA 1.273 59.302 58.100 -0.119 0.000 1.161 283 Y CB -0.414 37.969 38.460 -0.128 0.000 0.997 283 Y HN 0.128 nan 8.280 nan 0.000 0.522 284 A N 0.611 123.528 122.820 0.161 0.000 1.873 284 A HA -0.066 4.254 4.320 0.000 0.000 0.215 284 A C 2.391 180.180 177.584 0.341 0.000 1.186 284 A CA 1.835 54.024 52.037 0.254 0.000 0.616 284 A CB -1.478 17.798 19.000 0.460 0.000 0.823 284 A HN 0.579 nan 8.150 nan 0.000 0.442 285 A N -0.770 122.172 122.820 0.202 0.000 1.930 285 A HA -0.012 4.308 4.320 0.000 0.000 0.217 285 A C 2.417 180.176 177.584 0.291 0.000 1.175 285 A CA 1.940 54.059 52.037 0.137 0.000 0.627 285 A CB -0.701 18.153 19.000 -0.244 0.000 0.815 285 A HN 0.434 nan 8.150 nan 0.000 0.443 286 S N -0.868 114.984 115.700 0.254 0.000 2.368 286 S HA -0.128 4.342 4.470 0.000 0.000 0.224 286 S C 2.089 176.751 174.600 0.103 0.000 1.029 286 S CA 1.246 59.575 58.200 0.215 0.000 0.988 286 S CB -0.304 62.999 63.200 0.173 0.000 0.838 286 S HN 0.684 nan 8.310 nan 0.000 0.462 287 R N -0.401 120.080 120.500 -0.033 0.000 2.081 287 R HA -0.172 4.168 4.340 0.000 0.000 0.235 287 R C 2.134 178.480 176.300 0.077 0.000 1.131 287 R CA 1.621 57.669 56.100 -0.087 0.000 0.960 287 R CB -0.407 29.726 30.300 -0.279 0.000 0.856 287 R HN 0.527 nan 8.270 nan 0.000 0.436 288 W N 0.843 122.172 121.300 0.048 0.000 2.333 288 W HA -0.201 4.459 4.660 0.000 0.000 0.316 288 W C 2.109 178.663 176.519 0.058 0.000 1.215 288 W CA 2.515 59.917 57.345 0.095 0.000 1.278 288 W CB -0.452 29.175 29.460 0.278 0.000 1.154 288 W HN 0.234 nan 8.180 nan 0.000 0.486 289 A N 0.250 123.223 122.820 0.255 0.000 1.930 289 A HA 0.019 4.339 4.320 0.000 0.000 0.217 289 A C 2.038 179.580 177.584 -0.070 0.000 1.175 289 A CA 2.156 54.223 52.037 0.050 0.000 0.627 289 A CB -1.446 17.667 19.000 0.190 0.000 0.815 289 A HN 0.394 nan 8.150 nan 0.000 0.443 290 A N -0.073 122.735 122.820 -0.020 0.000 1.902 290 A HA -0.157 4.163 4.320 0.000 0.000 0.217 290 A C 1.976 179.513 177.584 -0.079 0.000 1.181 290 A CA 2.137 54.157 52.037 -0.029 0.000 0.623 290 A CB -0.455 18.545 19.000 0.000 0.000 0.818 290 A HN 0.532 nan 8.150 nan 0.000 0.443 291 E N 0.095 120.218 120.200 -0.128 0.000 2.072 291 E HA -0.186 4.165 4.350 0.000 0.000 0.191 291 E C 2.140 178.604 176.600 -0.228 0.000 0.985 291 E CA 1.541 57.843 56.400 -0.163 0.000 0.801 291 E CB -0.279 29.312 29.700 -0.182 0.000 0.750 291 E HN 0.568 nan 8.360 nan 0.000 0.452 292 R N -0.253 120.027 120.500 -0.367 0.000 2.073 292 R HA -0.124 4.216 4.340 0.000 0.000 0.234 292 R C 2.186 178.363 176.300 -0.205 0.000 1.134 292 R CA 1.577 57.450 56.100 -0.378 0.000 0.952 292 R CB -0.447 29.500 30.300 -0.588 0.000 0.850 292 R HN 0.245 nan 8.270 nan 0.000 0.433 293 A N 0.871 123.596 122.820 -0.157 0.000 1.858 293 A HA -0.161 4.159 4.320 0.000 0.000 0.216 293 A C 2.225 179.772 177.584 -0.060 0.000 1.190 293 A CA 1.449 53.434 52.037 -0.087 0.000 0.617 293 A CB -0.600 18.366 19.000 -0.056 0.000 0.827 293 A HN 0.371 nan 8.150 nan 0.000 0.443 294 R N -1.084 119.383 120.500 -0.054 0.000 2.193 294 R HA -0.059 4.282 4.340 0.000 0.000 0.229 294 R C 1.530 177.805 176.300 -0.042 0.000 1.110 294 R CA 0.794 56.876 56.100 -0.030 0.000 0.988 294 R CB -0.044 30.246 30.300 -0.018 0.000 0.871 294 R HN 0.224 nan 8.270 nan 0.000 0.458 295 R N -0.710 119.750 120.500 -0.067 0.000 2.310 295 R HA 0.080 4.421 4.340 0.000 0.000 0.202 295 R C 0.821 177.086 176.300 -0.058 0.000 0.933 295 R CA 0.733 56.794 56.100 -0.064 0.000 1.054 295 R CB 0.246 30.494 30.300 -0.087 0.000 0.985 295 R HN 0.451 nan 8.270 nan 0.000 0.489 296 G N 1.190 109.957 108.800 -0.055 0.000 2.160 296 G HA2 -0.249 3.711 3.960 0.000 0.000 0.251 296 G HA3 -0.249 3.711 3.960 0.000 0.000 0.251 296 G C 0.557 175.426 174.900 -0.052 0.000 1.008 296 G CA 0.221 45.293 45.100 -0.046 0.000 0.724 296 G HN 0.368 nan 8.290 nan 0.000 0.514 297 L N 0.114 121.293 121.223 -0.072 0.000 2.612 297 L HA 0.476 4.816 4.340 0.000 0.000 0.230 297 L C 1.578 178.413 176.870 -0.059 0.000 1.140 297 L CA 0.553 55.349 54.840 -0.073 0.000 0.896 297 L CB -0.392 41.601 42.059 -0.110 0.000 1.065 297 L HN 1.102 nan 8.230 nan 0.000 0.447 298 G N 0.383 109.152 108.800 -0.052 0.000 2.603 298 G HA2 -0.126 3.835 3.960 0.000 0.000 0.686 298 G HA3 -0.126 3.835 3.960 0.000 0.000 0.686 298 G C -2.981 171.895 174.900 -0.040 0.000 1.286 298 G CA -0.965 44.117 45.100 -0.031 0.000 0.871 298 G HN -0.078 nan 8.290 nan 0.000 0.568 299 P HA 0.509 nan 4.420 nan 0.000 0.274 299 P C -0.309 176.982 177.300 -0.016 0.000 1.260 299 P CA -0.036 63.042 63.100 -0.036 0.000 0.793 299 P CB 1.153 32.828 31.700 -0.042 0.000 1.048 300 S N -0.548 115.142 115.700 -0.017 0.000 2.546 300 S HA 0.529 4.999 4.470 0.000 0.000 0.274 300 S C -0.959 173.641 174.600 0.000 0.000 1.121 300 S CA -0.527 57.698 58.200 0.041 0.000 0.887 300 S CB 1.289 64.552 63.200 0.105 0.000 1.094 300 S HN 0.435 nan 8.310 nan 0.000 0.474 301 L N 2.696 123.929 121.223 0.016 0.000 2.333 301 L HA 0.696 5.036 4.340 0.000 0.000 0.280 301 L C -1.619 175.207 176.870 -0.074 0.000 1.004 301 L CA -0.397 54.443 54.840 0.000 0.000 0.820 301 L CB 0.758 42.846 42.059 0.049 0.000 1.247 301 L HN 0.715 nan 8.230 nan 0.000 0.416 302 I N 4.497 124.963 120.570 -0.174 0.000 2.410 302 I HA 0.358 4.528 4.170 0.000 0.000 0.286 302 I C -0.448 175.343 176.117 -0.544 0.000 1.009 302 I CA -0.541 60.480 61.300 -0.465 0.000 1.111 302 I CB 1.916 39.444 38.000 -0.785 0.000 1.262 302 I HN 0.623 nan 8.210 nan 0.000 0.443 303 E N 6.506 126.450 120.200 -0.427 0.000 2.167 303 E HA 0.225 4.576 4.350 0.000 0.000 0.284 303 E C -1.620 174.794 176.600 -0.311 0.000 1.016 303 E CA -0.622 55.635 56.400 -0.240 0.000 0.817 303 E CB 0.807 30.482 29.700 -0.042 0.000 1.080 303 E HN 0.416 nan 8.360 nan 0.000 0.397 304 W N 4.325 125.651 121.300 0.042 0.000 2.308 304 W HA 0.320 4.980 4.660 0.000 0.000 0.311 304 W C -0.626 175.945 176.519 0.087 0.000 1.088 304 W CA -0.935 56.445 57.345 0.058 0.000 1.309 304 W CB 1.220 30.737 29.460 0.095 0.000 1.229 304 W HN 0.218 nan 8.180 nan 0.000 0.427 305 V N 4.547 124.645 119.914 0.306 0.000 2.372 305 V HA 0.292 4.412 4.120 0.000 0.000 0.261 305 V C 0.394 176.721 176.094 0.389 0.000 1.055 305 V CA 0.175 62.654 62.300 0.297 0.000 0.930 305 V CB 0.312 32.262 31.823 0.211 0.000 1.031 305 V HN 0.683 nan 8.190 nan 0.000 0.479 306 T N 3.827 118.614 114.554 0.389 0.000 2.565 306 T HA 0.656 5.006 4.350 0.000 0.000 0.266 306 T C -1.906 172.900 174.700 0.176 0.000 0.905 306 T CA -0.464 61.861 62.100 0.375 0.000 1.122 306 T CB 1.526 70.526 68.868 0.221 0.000 1.437 306 T HN 0.467 nan 8.240 nan 0.000 0.506 307 Y N 0.706 120.862 120.300 -0.241 0.000 2.442 307 Y HA 0.537 5.087 4.550 0.000 0.000 0.330 307 Y C -0.525 175.204 175.900 -0.285 0.000 1.100 307 Y CA -0.864 56.961 58.100 -0.458 0.000 1.034 307 Y CB 1.401 39.106 38.460 -1.258 0.000 1.285 307 Y HN 0.586 nan 8.280 nan 0.000 0.440 308 R N 4.535 124.629 120.500 -0.676 0.000 2.429 308 R HA 0.392 4.732 4.340 0.000 0.000 0.302 308 R C 0.688 176.667 176.300 -0.534 0.000 1.268 308 R CA 0.796 56.624 56.100 -0.453 0.000 1.090 308 R CB 0.336 30.482 30.300 -0.256 0.000 1.102 308 R HN 0.975 nan 8.270 nan 0.000 0.522 309 A N 3.659 126.170 122.820 -0.515 0.000 1.908 309 A HA -0.071 4.249 4.320 0.000 0.000 0.218 309 A C 1.102 178.514 177.584 -0.287 0.000 1.181 309 A CA 1.667 53.329 52.037 -0.626 0.000 0.627 309 A CB -0.226 17.821 19.000 -1.589 0.000 0.818 309 A HN 0.718 nan 8.150 nan 0.000 0.445 310 G N -1.907 106.741 108.800 -0.253 0.000 2.753 310 G HA2 0.523 4.483 3.960 0.000 0.000 0.285 310 G HA3 0.523 4.483 3.960 0.000 0.000 0.285 310 G C -2.925 171.910 174.900 -0.109 0.000 1.344 310 G CA -1.575 43.443 45.100 -0.136 0.000 1.050 310 G HN 0.131 nan 8.290 nan 0.000 0.532 311 P HA 0.084 nan 4.420 nan 0.000 0.269 311 P C 0.284 177.577 177.300 -0.012 0.000 1.217 311 P CA 0.127 63.206 63.100 -0.034 0.000 0.783 311 P CB 0.606 32.288 31.700 -0.030 0.000 0.898 312 H N 0.578 119.636 119.070 -0.021 0.000 2.387 312 H HA -0.058 4.498 4.556 0.000 0.000 0.299 312 H C 0.521 175.807 175.328 -0.070 0.000 1.090 312 H CA 2.036 58.071 56.048 -0.022 0.000 1.332 312 H CB 0.183 29.959 29.762 0.022 0.000 1.386 312 H HN 0.418 nan 8.280 nan 0.000 0.516 313 S N -3.093 112.540 115.700 -0.112 0.000 2.755 313 S HA 0.128 4.598 4.470 0.000 0.000 0.286 313 S C 0.901 175.451 174.600 -0.084 0.000 1.207 313 S CA -0.221 57.852 58.200 -0.211 0.000 0.892 313 S CB 0.647 63.812 63.200 -0.057 0.000 1.240 313 S HN 0.283 nan 8.310 nan 0.000 0.525 314 T N -0.880 113.606 114.554 -0.112 0.000 3.160 314 T HA 0.203 4.553 4.350 0.000 0.000 0.257 314 T C 1.003 175.752 174.700 0.081 0.000 1.147 314 T CA 0.882 62.971 62.100 -0.018 0.000 1.064 314 T CB -0.487 68.358 68.868 -0.038 0.000 0.949 314 T HN 0.437 nan 8.240 nan 0.000 0.526 315 S N 0.782 116.575 115.700 0.155 0.000 2.539 315 S HA 0.245 4.715 4.470 0.000 0.000 0.221 315 S C 0.113 174.778 174.600 0.109 0.000 0.987 315 S CA -0.530 57.752 58.200 0.138 0.000 0.929 315 S CB 0.150 63.448 63.200 0.163 0.000 0.832 315 S HN 0.667 nan 8.310 nan 0.000 0.492 316 D N 1.414 121.882 120.400 0.112 0.000 2.326 316 D HA 0.346 4.986 4.640 0.000 0.000 0.251 316 D C -1.087 175.240 176.300 0.046 0.000 1.023 316 D CA -0.423 53.646 54.000 0.115 0.000 0.966 316 D CB 0.986 41.902 40.800 0.193 0.000 1.156 316 D HN -0.128 nan 8.370 nan 0.000 0.494 317 D N 1.478 121.889 120.400 0.018 0.000 2.330 317 D HA 0.220 4.860 4.640 0.000 0.000 0.249 317 D C -2.105 173.999 176.300 -0.327 0.000 1.306 317 D CA -1.647 52.295 54.000 -0.097 0.000 0.956 317 D CB 1.720 42.479 40.800 -0.068 0.000 1.261 317 D HN 0.088 nan 8.370 nan 0.000 0.544 318 P HA -0.135 nan 4.420 nan 0.000 0.218 318 P C 1.445 178.240 177.300 -0.840 0.000 1.146 318 P CA 0.754 63.306 63.100 -0.914 0.000 0.813 318 P CB 0.377 31.808 31.700 -0.450 0.000 0.778 319 S N -0.843 114.595 115.700 -0.436 0.000 2.442 319 S HA -0.141 4.329 4.470 0.000 0.000 0.236 319 S C 1.565 176.004 174.600 -0.269 0.000 1.007 319 S CA 1.152 59.184 58.200 -0.281 0.000 0.965 319 S CB -0.683 62.422 63.200 -0.158 0.000 0.773 319 S HN 0.153 nan 8.310 nan 0.000 0.504 320 K N -0.431 119.771 120.400 -0.331 0.000 2.459 320 K HA 0.037 4.357 4.320 0.000 0.000 0.193 320 K C 0.796 177.360 176.600 -0.060 0.000 1.030 320 K CA 0.763 56.957 56.287 -0.155 0.000 1.026 320 K CB 0.135 32.603 32.500 -0.053 0.000 0.809 320 K HN 0.815 nan 8.250 nan 0.000 0.504 321 Y N -1.002 119.254 120.300 -0.074 0.000 2.563 321 Y HA 0.278 4.829 4.550 0.000 0.000 0.273 321 Y C -0.063 175.785 175.900 -0.086 0.000 1.034 321 Y CA -1.133 56.934 58.100 -0.055 0.000 1.217 321 Y CB 0.204 38.647 38.460 -0.028 0.000 1.380 321 Y HN -0.196 nan 8.280 nan 0.000 0.568 322 R N -0.160 120.233 120.500 -0.177 0.000 2.799 322 R HA 0.675 5.015 4.340 0.000 0.000 0.270 322 R C -3.432 172.798 176.300 -0.115 0.000 1.010 322 R CA -2.104 53.932 56.100 -0.106 0.000 0.916 322 R CB 1.400 31.485 30.300 -0.358 0.000 1.228 322 R HN -0.282 nan 8.270 nan 0.000 0.469 323 P HA 0.012 nan 4.420 nan 0.000 0.266 323 P C -0.133 177.165 177.300 -0.003 0.000 1.195 323 P CA 0.320 63.411 63.100 -0.015 0.000 0.768 323 P CB 1.007 32.706 31.700 -0.001 0.000 0.838 324 A N 3.441 126.256 122.820 -0.008 0.000 2.067 324 A HA -0.098 4.222 4.320 0.000 0.000 0.217 324 A C 1.314 178.951 177.584 0.088 0.000 1.156 324 A CA 1.152 53.197 52.037 0.014 0.000 0.683 324 A CB -0.662 18.336 19.000 -0.004 0.000 0.808 324 A HN 0.624 nan 8.150 nan 0.000 0.455 325 D N -0.899 119.558 120.400 0.094 0.000 2.328 325 D HA -0.031 4.609 4.640 0.000 0.000 0.221 325 D C 0.413 176.854 176.300 0.235 0.000 1.072 325 D CA 0.324 54.418 54.000 0.157 0.000 0.850 325 D CB -0.105 40.775 40.800 0.133 0.000 0.922 325 D HN 0.213 nan 8.370 nan 0.000 0.516 326 D N 0.953 121.488 120.400 0.224 0.000 2.103 326 D HA -0.215 4.425 4.640 0.000 0.000 0.190 326 D C 1.346 177.832 176.300 0.311 0.000 0.997 326 D CA 1.144 55.330 54.000 0.310 0.000 0.833 326 D CB -0.344 40.688 40.800 0.386 0.000 0.961 326 D HN 0.254 nan 8.370 nan 0.000 0.447 327 W N 1.506 122.798 121.300 -0.014 0.000 2.341 327 W HA -0.154 4.506 4.660 0.000 0.000 0.283 327 W C 2.370 178.904 176.519 0.025 0.000 1.215 327 W CA 1.558 58.814 57.345 -0.148 0.000 1.211 327 W CB -0.701 28.792 29.460 0.055 0.000 1.131 327 W HN -0.094 nan 8.180 nan 0.000 0.552 328 S N -1.022 114.772 115.700 0.157 0.000 2.419 328 S HA -0.214 4.256 4.470 0.000 0.000 0.233 328 S C 1.023 175.604 174.600 -0.032 0.000 1.016 328 S CA 1.725 59.922 58.200 -0.006 0.000 0.974 328 S CB -0.479 62.782 63.200 0.100 0.000 0.786 328 S HN 0.392 nan 8.310 nan 0.000 0.492 329 H N -1.068 118.055 119.070 0.088 0.000 2.622 329 H HA 0.362 4.918 4.556 0.000 0.000 0.269 329 H C -0.022 175.315 175.328 0.016 0.000 0.977 329 H CA -0.906 55.224 56.048 0.135 0.000 1.179 329 H CB -0.068 29.880 29.762 0.310 0.000 1.458 329 H HN 0.259 nan 8.280 nan 0.000 0.531 330 F N 3.202 122.989 119.950 -0.272 0.000 2.593 330 F HA 0.053 4.580 4.527 0.000 0.000 0.393 330 F C -1.415 174.162 175.800 -0.372 0.000 1.037 330 F CA -2.626 54.947 58.000 -0.712 0.000 1.195 330 F CB 0.897 39.608 39.000 -0.482 0.000 1.034 330 F HN 0.034 nan 8.300 nan 0.000 0.552 331 P HA -0.154 nan 4.420 nan 0.000 0.221 331 P C 1.204 178.207 177.300 -0.495 0.000 1.145 331 P CA 1.452 64.237 63.100 -0.525 0.000 0.795 331 P CB 0.101 31.521 31.700 -0.466 0.000 0.775 332 L N -2.873 117.891 121.223 -0.765 0.000 2.607 332 L HA 0.273 4.613 4.340 0.000 0.000 0.228 332 L C 1.507 178.397 176.870 0.034 0.000 1.123 332 L CA 0.017 54.673 54.840 -0.307 0.000 0.890 332 L CB -0.981 40.926 42.059 -0.253 0.000 1.103 332 L HN 0.071 nan 8.230 nan 0.000 0.468 333 G N 1.237 110.077 108.800 0.068 0.000 2.581 333 G HA2 -0.358 3.602 3.960 0.000 0.000 0.291 333 G HA3 -0.358 3.602 3.960 0.000 0.000 0.291 333 G C -0.273 174.792 174.900 0.275 0.000 1.277 333 G CA 0.223 45.374 45.100 0.086 0.000 0.959 333 G HN 0.350 nan 8.290 nan 0.000 0.554 334 D N 1.281 121.756 120.400 0.125 0.000 2.303 334 D HA 0.447 5.087 4.640 0.000 0.000 0.236 334 D C -0.315 176.125 176.300 0.234 0.000 1.068 334 D CA -1.677 52.495 54.000 0.287 0.000 0.830 334 D CB 1.674 42.530 40.800 0.093 0.000 1.109 334 D HN 0.077 nan 8.370 nan 0.000 0.496 335 P HA -0.151 nan 4.420 nan 0.000 0.216 335 P C 1.783 179.170 177.300 0.145 0.000 1.153 335 P CA 0.962 64.183 63.100 0.203 0.000 0.858 335 P CB 0.580 32.404 31.700 0.207 0.000 0.789 336 I N -0.337 120.322 120.570 0.148 0.000 2.353 336 I HA -0.165 4.005 4.170 0.000 0.000 0.248 336 I C 2.654 178.830 176.117 0.098 0.000 1.119 336 I CA 1.254 62.619 61.300 0.108 0.000 1.417 336 I CB -0.737 37.353 38.000 0.149 0.000 1.078 336 I HN -0.082 nan 8.210 nan 0.000 0.421 337 A N 1.100 123.974 122.820 0.092 0.000 1.898 337 A HA -0.155 4.165 4.320 0.000 0.000 0.216 337 A C 2.387 179.989 177.584 0.030 0.000 1.181 337 A CA 1.240 53.299 52.037 0.036 0.000 0.620 337 A CB -0.447 18.553 19.000 0.001 0.000 0.819 337 A HN 0.301 nan 8.150 nan 0.000 0.442 338 R N -1.163 119.369 120.500 0.054 0.000 2.092 338 R HA -0.032 4.308 4.340 0.000 0.000 0.231 338 R C 2.043 178.392 176.300 0.082 0.000 1.119 338 R CA 1.262 57.400 56.100 0.062 0.000 0.970 338 R CB -0.482 29.860 30.300 0.070 0.000 0.864 338 R HN 0.456 nan 8.270 nan 0.000 0.440 339 L N 1.738 122.999 121.223 0.064 0.000 2.093 339 L HA -0.111 4.229 4.340 0.000 0.000 0.208 339 L C 2.196 179.066 176.870 0.001 0.000 1.085 339 L CA 1.763 56.628 54.840 0.043 0.000 0.755 339 L CB -0.375 41.641 42.059 -0.071 0.000 0.904 339 L HN -0.005 nan 8.230 nan 0.000 0.435 340 K N -0.867 119.519 120.400 -0.023 0.000 2.057 340 K HA -0.269 4.052 4.320 0.000 0.000 0.207 340 K C 2.204 178.847 176.600 0.071 0.000 1.049 340 K CA 1.904 58.187 56.287 -0.007 0.000 0.931 340 K CB -0.202 32.277 32.500 -0.036 0.000 0.714 340 K HN 0.565 nan 8.250 nan 0.000 0.440 341 Q N -0.444 119.393 119.800 0.062 0.000 2.046 341 Q HA -0.255 4.086 4.340 0.000 0.000 0.200 341 Q C 2.127 178.191 176.000 0.107 0.000 0.975 341 Q CA 1.982 57.828 55.803 0.072 0.000 0.836 341 Q CB -0.202 28.572 28.738 0.059 0.000 0.896 341 Q HN 0.529 nan 8.270 nan 0.000 0.428 342 H N -0.158 118.939 119.070 0.045 0.000 2.326 342 H HA -0.121 4.435 4.556 0.000 0.000 0.301 342 H C 1.822 177.201 175.328 0.085 0.000 1.081 342 H CA 1.658 57.742 56.048 0.060 0.000 1.334 342 H CB -0.252 29.546 29.762 0.061 0.000 1.385 342 H HN 0.270 nan 8.280 nan 0.000 0.504 343 L N 0.327 121.532 121.223 -0.029 0.000 2.042 343 L HA -0.136 4.204 4.340 0.000 0.000 0.210 343 L C 2.388 179.301 176.870 0.071 0.000 1.076 343 L CA 1.536 56.367 54.840 -0.015 0.000 0.749 343 L CB -0.648 41.431 42.059 0.033 0.000 0.893 343 L HN 0.452 nan 8.230 nan 0.000 0.432 344 I N -0.998 119.646 120.570 0.123 0.000 2.202 344 I HA -0.321 3.849 4.170 0.000 0.000 0.242 344 I C 2.437 178.562 176.117 0.013 0.000 1.091 344 I CA 1.258 62.622 61.300 0.107 0.000 1.368 344 I CB -0.362 37.704 38.000 0.110 0.000 1.058 344 I HN 0.242 nan 8.210 nan 0.000 0.410 345 K N 1.530 121.922 120.400 -0.013 0.000 2.280 345 K HA -0.135 4.185 4.320 0.000 0.000 0.202 345 K C 1.752 178.317 176.600 -0.060 0.000 1.047 345 K CA 1.132 57.404 56.287 -0.026 0.000 0.942 345 K CB -0.066 32.437 32.500 0.005 0.000 0.739 345 K HN 0.536 nan 8.250 nan 0.000 0.457 346 I N -4.032 116.468 120.570 -0.115 0.000 3.928 346 I HA 0.351 4.521 4.170 0.000 0.000 0.335 346 I C 0.470 176.506 176.117 -0.136 0.000 1.325 346 I CA 0.086 61.330 61.300 -0.092 0.000 1.107 346 I CB 0.543 38.477 38.000 -0.111 0.000 1.014 346 I HN 0.100 nan 8.210 nan 0.000 0.400 347 G N 2.435 111.141 108.800 -0.156 0.000 2.289 347 G HA2 -0.233 3.727 3.960 0.000 0.000 0.280 347 G HA3 -0.233 3.727 3.960 0.000 0.000 0.280 347 G C -0.023 174.560 174.900 -0.527 0.000 1.089 347 G CA 0.235 45.167 45.100 -0.280 0.000 0.939 347 G HN 0.695 nan 8.290 nan 0.000 0.499 348 H N -1.947 117.164 119.070 0.068 0.000 3.109 348 H HA 0.256 4.812 4.556 0.000 0.000 0.248 348 H C 0.070 175.572 175.328 0.290 0.000 1.177 348 H CA 0.078 56.199 56.048 0.122 0.000 0.977 348 H CB 0.392 30.206 29.762 0.087 0.000 2.165 348 H HN 0.612 nan 8.280 nan 0.000 0.693 349 W N 1.346 122.670 121.300 0.041 0.000 3.173 349 W HA 0.363 5.023 4.660 0.000 0.000 0.313 349 W C -1.401 175.127 176.519 0.016 0.000 1.228 349 W CA -0.411 56.959 57.345 0.042 0.000 1.185 349 W CB 1.973 31.469 29.460 0.059 0.000 1.390 349 W HN 0.021 nan 8.180 nan 0.000 0.568 350 S N 1.148 116.563 115.700 -0.475 0.000 2.570 350 S HA 0.280 4.750 4.470 0.000 0.000 0.270 350 S C 0.180 174.606 174.600 -0.289 0.000 1.149 350 S CA -0.620 57.422 58.200 -0.264 0.000 0.837 350 S CB 2.300 65.359 63.200 -0.234 0.000 1.124 350 S HN 0.494 nan 8.310 nan 0.000 0.465 351 E N 1.151 121.285 120.200 -0.109 0.000 2.171 351 E HA -0.176 4.174 4.350 0.000 0.000 0.197 351 E C 1.387 177.946 176.600 -0.069 0.000 0.997 351 E CA 1.813 58.186 56.400 -0.045 0.000 0.810 351 E CB -0.236 29.445 29.700 -0.031 0.000 0.738 351 E HN 0.754 nan 8.360 nan 0.000 0.467 352 E N 0.808 120.923 120.200 -0.141 0.000 2.047 352 E HA -0.146 4.204 4.350 0.000 0.000 0.191 352 E C 2.038 178.502 176.600 -0.225 0.000 0.987 352 E CA 1.108 57.419 56.400 -0.148 0.000 0.799 352 E CB -0.205 29.407 29.700 -0.146 0.000 0.752 352 E HN 0.344 nan 8.360 nan 0.000 0.449 353 E N -0.485 119.455 120.200 -0.432 0.000 2.077 353 E HA -0.216 4.134 4.350 0.000 0.000 0.193 353 E C 1.992 178.282 176.600 -0.518 0.000 0.989 353 E CA 1.101 57.109 56.400 -0.654 0.000 0.800 353 E CB -0.165 28.788 29.700 -1.244 0.000 0.746 353 E HN 0.325 nan 8.360 nan 0.000 0.452 354 H N 0.702 119.495 119.070 -0.460 0.000 2.265 354 H HA -0.170 4.387 4.556 0.000 0.000 0.295 354 H C 2.160 177.549 175.328 0.103 0.000 1.084 354 H CA 2.088 58.231 56.048 0.158 0.000 1.261 354 H CB 0.159 30.103 29.762 0.302 0.000 1.360 354 H HN -0.033 nan 8.280 nan 0.000 0.487 355 Q N -0.110 119.763 119.800 0.122 0.000 2.050 355 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 355 Q C 2.495 178.488 176.000 -0.011 0.000 0.980 355 Q CA 1.634 57.475 55.803 0.064 0.000 0.840 355 Q CB -0.607 28.158 28.738 0.045 0.000 0.898 355 Q HN 0.588 nan 8.270 nan 0.000 0.424 356 A N -0.399 122.382 122.820 -0.065 0.000 1.883 356 A HA -0.228 4.092 4.320 0.000 0.000 0.217 356 A C 2.281 179.796 177.584 -0.115 0.000 1.186 356 A CA 2.173 54.154 52.037 -0.094 0.000 0.624 356 A CB -1.130 17.794 19.000 -0.127 0.000 0.822 356 A HN 0.439 nan 8.150 nan 0.000 0.444 357 T N -0.345 114.140 114.554 -0.115 0.000 2.788 357 T HA -0.116 4.234 4.350 0.000 0.000 0.268 357 T C 1.970 176.600 174.700 -0.118 0.000 1.044 357 T CA 1.857 63.869 62.100 -0.146 0.000 1.139 357 T CB -0.541 68.369 68.868 0.070 0.000 0.867 357 T HN 0.561 nan 8.240 nan 0.000 0.454 358 T N 1.978 116.529 114.554 -0.005 0.000 2.708 358 T HA -0.030 4.320 4.350 0.000 0.000 0.266 358 T C 2.430 177.158 174.700 0.047 0.000 1.037 358 T CA 1.204 63.346 62.100 0.070 0.000 1.146 358 T CB -0.567 68.333 68.868 0.053 0.000 0.865 358 T HN 0.444 nan 8.240 nan 0.000 0.435 359 A N 1.854 124.670 122.820 -0.008 0.000 1.940 359 A HA -0.180 4.140 4.320 0.000 0.000 0.219 359 A C 2.167 179.726 177.584 -0.041 0.000 1.176 359 A CA 2.072 54.101 52.037 -0.015 0.000 0.631 359 A CB -0.590 18.393 19.000 -0.028 0.000 0.814 359 A HN 0.790 nan 8.150 nan 0.000 0.446 360 E N -1.283 118.840 120.200 -0.129 0.000 2.107 360 E HA -0.110 4.240 4.350 0.000 0.000 0.191 360 E C 1.670 178.196 176.600 -0.125 0.000 0.982 360 E CA 1.001 57.292 56.400 -0.181 0.000 0.809 360 E CB -0.562 28.948 29.700 -0.316 0.000 0.756 360 E HN 0.619 nan 8.360 nan 0.000 0.459 361 F N 1.594 121.547 119.950 0.005 0.000 2.234 361 F HA -0.054 4.473 4.527 0.000 0.000 0.299 361 F C 2.466 178.278 175.800 0.020 0.000 1.087 361 F CA 0.599 58.606 58.000 0.012 0.000 1.340 361 F CB 0.125 39.132 39.000 0.010 0.000 1.031 361 F HN 0.001 nan 8.300 nan 0.000 0.500 362 E N 0.544 120.853 120.200 0.181 0.000 2.051 362 E HA -0.200 4.150 4.350 0.000 0.000 0.192 362 E C 2.428 179.070 176.600 0.070 0.000 0.991 362 E CA 1.197 57.658 56.400 0.103 0.000 0.799 362 E CB -0.544 29.194 29.700 0.064 0.000 0.748 362 E HN 0.379 nan 8.360 nan 0.000 0.449 363 A N 1.670 124.520 122.820 0.049 0.000 1.877 363 A HA -0.068 4.252 4.320 0.000 0.000 0.216 363 A C 2.460 180.072 177.584 0.047 0.000 1.186 363 A CA 2.026 54.081 52.037 0.029 0.000 0.620 363 A CB -0.640 18.362 19.000 0.003 0.000 0.822 363 A HN 0.267 nan 8.150 nan 0.000 0.443 364 A N -0.606 122.258 122.820 0.073 0.000 1.908 364 A HA -0.037 4.283 4.320 0.000 0.000 0.218 364 A C 2.238 179.889 177.584 0.111 0.000 1.181 364 A CA 1.962 54.057 52.037 0.097 0.000 0.627 364 A CB -0.883 18.212 19.000 0.159 0.000 0.818 364 A HN 0.401 nan 8.150 nan 0.000 0.445 365 V N -0.095 119.899 119.914 0.133 0.000 2.379 365 V HA -0.169 3.951 4.120 0.000 0.000 0.245 365 V C 2.369 178.499 176.094 0.061 0.000 1.044 365 V CA 1.489 63.867 62.300 0.131 0.000 1.036 365 V CB -0.570 31.330 31.823 0.129 0.000 0.664 365 V HN 0.567 nan 8.190 nan 0.000 0.453 366 I N 0.818 121.410 120.570 0.037 0.000 2.226 366 I HA -0.198 3.972 4.170 0.000 0.000 0.245 366 I C 2.512 178.640 176.117 0.019 0.000 1.100 366 I CA 2.111 63.417 61.300 0.010 0.000 1.374 366 I CB -1.071 36.932 38.000 0.005 0.000 1.057 366 I HN 0.282 nan 8.210 nan 0.000 0.413 367 A N 0.548 123.386 122.820 0.031 0.000 1.902 367 A HA -0.119 4.201 4.320 0.000 0.000 0.217 367 A C 2.528 180.137 177.584 0.043 0.000 1.181 367 A CA 1.931 53.987 52.037 0.031 0.000 0.623 367 A CB -0.940 18.078 19.000 0.030 0.000 0.818 367 A HN 0.478 nan 8.150 nan 0.000 0.443 368 A N -0.801 122.054 122.820 0.058 0.000 1.877 368 A HA -0.230 4.090 4.320 0.000 0.000 0.216 368 A C 2.216 179.841 177.584 0.067 0.000 1.186 368 A CA 1.866 53.945 52.037 0.070 0.000 0.620 368 A CB -0.656 18.403 19.000 0.099 0.000 0.822 368 A HN 0.659 nan 8.150 nan 0.000 0.443 369 Q N -0.206 119.622 119.800 0.048 0.000 2.061 369 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 369 Q C 2.019 178.035 176.000 0.027 0.000 0.984 369 Q CA 2.029 57.843 55.803 0.019 0.000 0.846 369 Q CB -0.144 28.575 28.738 -0.031 0.000 0.902 369 Q HN 0.679 nan 8.270 nan 0.000 0.421 370 K N 0.124 120.538 120.400 0.023 0.000 2.057 370 K HA -0.179 4.141 4.320 0.000 0.000 0.207 370 K C 2.034 178.663 176.600 0.048 0.000 1.049 370 K CA 1.645 57.944 56.287 0.021 0.000 0.931 370 K CB -0.039 32.467 32.500 0.010 0.000 0.714 370 K HN 0.299 nan 8.250 nan 0.000 0.440 371 E N 0.495 120.738 120.200 0.072 0.000 2.077 371 E HA -0.190 4.160 4.350 0.000 0.000 0.193 371 E C 2.008 178.750 176.600 0.237 0.000 0.989 371 E CA 1.240 57.717 56.400 0.128 0.000 0.800 371 E CB -0.084 29.683 29.700 0.111 0.000 0.746 371 E HN 0.337 nan 8.360 nan 0.000 0.452 372 A N 1.062 123.983 122.820 0.168 0.000 1.898 372 A HA -0.211 4.109 4.320 0.000 0.000 0.216 372 A C 1.923 179.646 177.584 0.232 0.000 1.181 372 A CA 1.346 53.493 52.037 0.183 0.000 0.620 372 A CB -0.391 18.659 19.000 0.083 0.000 0.819 372 A HN 0.142 nan 8.150 nan 0.000 0.442 373 E N -0.317 119.954 120.200 0.120 0.000 2.209 373 E HA -0.190 4.160 4.350 0.000 0.000 0.196 373 E C 1.759 178.378 176.600 0.032 0.000 0.993 373 E CA 0.896 57.334 56.400 0.063 0.000 0.819 373 E CB -0.062 29.646 29.700 0.014 0.000 0.745 373 E HN 0.483 nan 8.360 nan 0.000 0.477 374 Q N -0.739 119.074 119.800 0.022 0.000 2.561 374 Q HA -0.148 4.193 4.340 0.000 0.000 0.217 374 Q C 0.473 176.271 176.000 -0.336 0.000 0.980 374 Q CA 1.069 56.766 55.803 -0.176 0.000 0.927 374 Q CB 0.078 28.666 28.738 -0.249 0.000 0.980 374 Q HN 0.522 nan 8.270 nan 0.000 0.525 375 Y N -1.348 118.924 120.300 -0.047 0.000 2.481 375 Y HA 0.418 4.968 4.550 0.000 0.000 0.247 375 Y C 1.151 177.046 175.900 -0.008 0.000 1.151 375 Y CA 0.194 58.281 58.100 -0.022 0.000 1.238 375 Y CB 1.122 39.586 38.460 0.008 0.000 1.179 375 Y HN 0.035 nan 8.280 nan 0.000 0.524 376 G N -0.699 108.141 108.800 0.066 0.000 2.347 376 G HA2 0.321 4.281 3.960 0.000 0.000 0.477 376 G HA3 0.321 4.281 3.960 0.000 0.000 0.477 376 G C -0.786 174.151 174.900 0.062 0.000 1.349 376 G CA -0.432 44.709 45.100 0.069 0.000 1.000 376 G HN -0.038 nan 8.290 nan 0.000 0.605 377 T N -1.041 113.557 114.554 0.072 0.000 2.637 377 T HA 0.472 4.822 4.350 0.000 0.000 0.303 377 T C 1.369 176.105 174.700 0.060 0.000 1.288 377 T CA -0.280 61.851 62.100 0.051 0.000 1.040 377 T CB 0.991 69.876 68.868 0.028 0.000 1.644 377 T HN 0.528 nan 8.240 nan 0.000 0.480 378 L N 0.410 121.658 121.223 0.043 0.000 2.162 378 L HA 0.148 4.489 4.340 0.000 0.000 0.205 378 L C 2.799 179.695 176.870 0.043 0.000 1.086 378 L CA 1.203 56.067 54.840 0.040 0.000 0.778 378 L CB -0.628 41.449 42.059 0.029 0.000 0.928 378 L HN 0.805 nan 8.230 nan 0.000 0.446 379 A N 0.530 123.375 122.820 0.041 0.000 1.825 379 A HA -0.139 4.181 4.320 0.000 0.000 0.214 379 A C 0.809 178.438 177.584 0.074 0.000 1.206 379 A CA 0.915 52.978 52.037 0.043 0.000 0.609 379 A CB -0.911 18.109 19.000 0.032 0.000 0.851 379 A HN 0.413 nan 8.150 nan 0.000 0.445 380 N N 0.858 119.624 118.700 0.111 0.000 2.414 380 N HA 0.273 5.013 4.740 0.000 0.000 0.268 380 N C 0.877 176.525 175.510 0.231 0.000 1.286 380 N CA 0.769 53.972 53.050 0.255 0.000 0.896 380 N CB 0.496 39.143 38.487 0.267 0.000 1.093 380 N HN 0.376 nan 8.380 nan 0.000 0.480 381 G N 0.984 109.848 108.800 0.107 0.000 2.653 381 G HA2 -0.184 3.776 3.960 0.000 0.000 0.212 381 G HA3 -0.184 3.776 3.960 0.000 0.000 0.212 381 G C -0.213 174.665 174.900 -0.036 0.000 1.138 381 G CA 0.098 45.195 45.100 -0.004 0.000 0.782 381 G HN 0.654 nan 8.290 nan 0.000 0.535 382 H N 0.611 119.695 119.070 0.023 0.000 3.289 382 H HA 0.378 4.934 4.556 0.000 0.000 0.248 382 H C 0.763 176.117 175.328 0.043 0.000 1.175 382 H CA 0.217 56.285 56.048 0.033 0.000 1.496 382 H CB -0.348 29.434 29.762 0.033 0.000 1.571 382 H HN 0.480 nan 8.280 nan 0.000 0.495 383 I N -0.459 120.171 120.570 0.101 0.000 3.354 383 I HA 0.667 4.838 4.170 0.000 0.000 0.316 383 I C -2.797 173.359 176.117 0.064 0.000 1.182 383 I CA -3.329 58.020 61.300 0.081 0.000 0.942 383 I CB 2.158 40.188 38.000 0.052 0.000 1.299 383 I HN 0.074 nan 8.210 nan 0.000 0.473 384 P HA 0.080 nan 4.420 nan 0.000 0.269 384 P C -0.392 176.932 177.300 0.040 0.000 1.217 384 P CA -0.063 63.065 63.100 0.046 0.000 0.783 384 P CB 0.507 32.228 31.700 0.034 0.000 0.898 385 S N 1.107 116.834 115.700 0.045 0.000 2.587 385 S HA 0.201 4.672 4.470 0.000 0.000 0.260 385 S C 1.160 175.795 174.600 0.057 0.000 1.353 385 S CA 0.259 58.487 58.200 0.048 0.000 0.995 385 S CB 0.149 63.381 63.200 0.052 0.000 0.912 385 S HN 0.472 nan 8.310 nan 0.000 0.568 386 A N 0.616 123.481 122.820 0.074 0.000 2.147 386 A HA 0.541 4.861 4.320 0.000 0.000 0.211 386 A C 2.126 179.837 177.584 0.213 0.000 1.160 386 A CA 0.685 52.787 52.037 0.107 0.000 0.781 386 A CB -1.052 18.012 19.000 0.107 0.000 0.842 386 A HN 1.266 nan 8.150 nan 0.000 0.475 387 A N 0.391 123.319 122.820 0.181 0.000 2.072 387 A HA 0.252 4.572 4.320 0.000 0.000 0.216 387 A C 1.704 179.427 177.584 0.232 0.000 1.156 387 A CA 0.937 53.108 52.037 0.224 0.000 0.701 387 A CB -0.603 18.449 19.000 0.087 0.000 0.816 387 A HN 0.685 nan 8.150 nan 0.000 0.458 391 E N 1.194 121.493 120.200 0.164 0.000 2.319 391 E HA 0.296 4.647 4.350 0.000 0.000 0.268 391 E C -0.014 176.632 176.600 0.076 0.000 1.050 391 E CA -0.126 56.342 56.400 0.112 0.000 0.878 391 E CB 0.478 30.230 29.700 0.087 0.000 1.066 391 E HN 0.072 nan 8.360 nan 0.000 0.406 392 D N 0.154 120.599 120.400 0.077 0.000 3.046 392 D HA -0.182 4.458 4.640 0.000 0.000 0.210 392 D C 1.091 177.407 176.300 0.026 0.000 1.124 392 D CA 0.673 54.704 54.000 0.051 0.000 0.986 392 D CB -1.176 39.639 40.800 0.026 0.000 1.118 392 D HN 0.218 nan 8.370 nan 0.000 0.416 393 V N -0.983 118.965 119.914 0.057 0.000 2.427 393 V HA -0.143 3.977 4.120 0.000 0.000 0.248 393 V C 0.924 176.875 176.094 -0.239 0.000 1.051 393 V CA 1.687 63.962 62.300 -0.041 0.000 1.048 393 V CB -0.265 31.627 31.823 0.116 0.000 0.666 393 V HN 0.204 nan 8.190 nan 0.000 0.456 394 Y N -1.931 118.397 120.300 0.047 0.000 2.609 394 Y HA 0.378 4.928 4.550 0.000 0.000 0.342 394 Y C 1.039 176.963 175.900 0.040 0.000 1.058 394 Y CA -1.374 56.756 58.100 0.050 0.000 1.055 394 Y CB 1.386 39.883 38.460 0.062 0.000 1.292 394 Y HN -0.352 nan 8.280 nan 0.000 0.476 395 K N 0.322 120.839 120.400 0.195 0.000 2.063 395 K HA -0.096 4.224 4.320 0.000 0.000 0.208 395 K C -0.370 176.295 176.600 0.110 0.000 1.048 395 K CA 1.728 58.086 56.287 0.119 0.000 0.928 395 K CB 0.190 32.747 32.500 0.095 0.000 0.713 395 K HN 0.777 nan 8.250 nan 0.000 0.442 399 D N 0.436 120.810 120.400 -0.043 0.000 2.204 399 D HA -0.283 4.357 4.640 0.000 0.000 0.189 399 D C 1.439 177.719 176.300 -0.032 0.000 1.006 399 D CA 2.307 56.292 54.000 -0.025 0.000 0.855 399 D CB 0.069 40.878 40.800 0.016 0.000 0.946 399 D HN 0.716 nan 8.370 nan 0.000 0.448 400 H N 0.533 119.575 119.070 -0.046 0.000 2.390 400 H HA -0.140 4.416 4.556 0.000 0.000 0.298 400 H C 2.566 177.900 175.328 0.009 0.000 1.106 400 H CA 0.990 57.028 56.048 -0.017 0.000 1.297 400 H CB -1.001 28.756 29.762 -0.009 0.000 1.375 400 H HN 0.282 nan 8.280 nan 0.000 0.509 401 L N 0.187 121.069 121.223 -0.567 0.000 2.131 401 L HA -0.031 4.309 4.340 0.000 0.000 0.206 401 L C 3.227 179.958 176.870 -0.231 0.000 1.087 401 L CA 0.795 55.467 54.840 -0.279 0.000 0.767 401 L CB -0.322 41.594 42.059 -0.238 0.000 0.917 401 L HN 0.142 nan 8.230 nan 0.000 0.441 402 R N 0.059 120.436 120.500 -0.206 0.000 2.096 402 R HA -0.188 4.152 4.340 0.000 0.000 0.240 402 R C 2.472 178.654 176.300 -0.196 0.000 1.139 402 R CA 1.644 57.632 56.100 -0.187 0.000 0.952 402 R CB -0.262 29.968 30.300 -0.118 0.000 0.854 402 R HN 0.310 nan 8.270 nan 0.000 0.436 403 R N 0.429 120.851 120.500 -0.129 0.000 2.080 403 R HA -0.192 4.149 4.340 0.000 0.000 0.236 403 R C 2.392 178.613 176.300 -0.131 0.000 1.137 403 R CA 1.866 57.911 56.100 -0.092 0.000 0.943 403 R CB -0.303 29.981 30.300 -0.027 0.000 0.846 403 R HN 0.365 nan 8.270 nan 0.000 0.431 404 Q N -0.215 119.507 119.800 -0.130 0.000 2.226 404 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 404 Q C 2.163 177.881 176.000 -0.470 0.000 0.975 404 Q CA 1.222 56.956 55.803 -0.114 0.000 0.866 404 Q CB -0.097 28.734 28.738 0.155 0.000 0.915 404 Q HN 0.279 nan 8.270 nan 0.000 0.440 405 R N 0.423 120.429 120.500 -0.824 0.000 2.062 405 R HA -0.139 4.202 4.340 0.000 0.000 0.229 405 R C 2.352 178.399 176.300 -0.423 0.000 1.128 405 R CA 1.098 56.580 56.100 -1.030 0.000 0.960 405 R CB -0.008 29.790 30.300 -0.836 0.000 0.855 405 R HN 0.129 nan 8.270 nan 0.000 0.432 406 Q N 1.222 120.859 119.800 -0.273 0.000 2.124 406 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 406 Q C 1.068 177.005 176.000 -0.105 0.000 0.977 406 Q CA 1.670 57.384 55.803 -0.149 0.000 0.850 406 Q CB -0.018 28.654 28.738 -0.111 0.000 0.901 406 Q HN 0.488 nan 8.270 nan 0.000 0.429 407 E N -0.106 120.032 120.200 -0.104 0.000 2.461 407 E HA -0.036 4.314 4.350 0.000 0.000 0.196 407 E C -0.107 176.481 176.600 -0.020 0.000 1.129 407 E CA -0.184 56.188 56.400 -0.046 0.000 0.902 407 E CB 0.027 29.713 29.700 -0.024 0.000 0.963 407 E HN 0.070 nan 8.360 nan 0.000 0.503 408 L N 0.000 121.200 121.223 -0.038 0.000 2.949 408 L HA 0.000 4.340 4.340 0.000 0.000 0.249 408 L CA 0.000 54.848 54.840 0.013 0.000 0.813 408 L CB 0.000 42.099 42.059 0.067 0.000 0.961 408 L HN 0.000 nan 8.230 nan 0.000 0.502