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 1g21_1_E DATA FIRST_RESID 2 DATA SEQUENCE MRQCAIYGKG GIGKSTTTQN LVAALAEMGK KVMIVGCDPK ADSTRLILHS DATA SEQUENCE KAQNTIMEMA AEAGTVEDLE LEDVLKAGYG GVKCVESGGP EPGVGCAGRG DATA SEQUENCE VITAINFLEE EGAYEDDLDF VFYDVXGDVV CGGFAMPIRE NKAQEIYIVC DATA SEQUENCE SGEMMAMYAA NNISKGIVKY ANSGSVRLGG LICNSRNTDR EDELIIALAN DATA SEQUENCE KLGTQMIHFV PRDNVVQRAE IRRMTVIEYD PKAKQADEYR ALARKVVDNK DATA SEQUENCE LLVIPNPITM DELEELLME 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.172 176.300 -0.213 0.000 1.140 2 M CA 0.000 55.193 55.300 -0.178 0.000 0.988 2 M CB 0.000 32.537 32.600 -0.106 0.000 1.302 3 R N 3.690 123.971 120.500 -0.364 0.000 2.368 3 R HA 0.507 4.847 4.340 -0.000 0.000 0.302 3 R C -0.869 175.294 176.300 -0.229 0.000 1.002 3 R CA -0.337 55.577 56.100 -0.311 0.000 0.929 3 R CB 1.420 31.476 30.300 -0.406 0.000 1.073 3 R HN 0.740 nan 8.270 nan 0.000 0.464 4 Q N 1.857 121.603 119.800 -0.089 0.000 2.341 4 Q HA 0.452 4.792 4.340 -0.000 0.000 0.268 4 Q C -0.802 175.221 176.000 0.039 0.000 1.013 4 Q CA -0.645 55.159 55.803 0.000 0.000 0.798 4 Q CB 1.621 30.474 28.738 0.192 0.000 1.253 4 Q HN 0.493 nan 8.270 nan 0.000 0.457 5 C N 1.460 120.686 119.300 -0.123 0.000 2.435 5 C HA 0.905 5.365 4.460 -0.000 0.000 0.333 5 C C 0.320 175.439 174.990 0.216 0.000 1.202 5 C CA -0.786 58.243 59.018 0.018 0.000 1.830 5 C CB 0.964 28.669 27.740 -0.060 0.000 2.326 5 C HN 0.909 nan 8.230 nan 0.000 0.507 6 A N 2.708 125.733 122.820 0.342 0.000 2.288 6 A HA 0.791 5.111 4.320 -0.000 0.000 0.320 6 A C -0.644 177.241 177.584 0.503 0.000 1.217 6 A CA -0.322 51.987 52.037 0.453 0.000 0.840 6 A CB 0.280 19.510 19.000 0.383 0.000 1.179 6 A HN 0.871 nan 8.150 nan 0.000 0.504 7 I N 3.197 124.042 120.570 0.459 0.000 2.330 7 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 7 I C -0.849 175.437 176.117 0.281 0.000 1.001 7 I CA -0.169 61.371 61.300 0.399 0.000 1.193 7 I CB 0.706 38.893 38.000 0.311 0.000 1.345 7 I HN 0.670 nan 8.210 nan 0.000 0.461 8 Y N 4.122 124.496 120.300 0.122 0.000 2.699 8 Y HA 0.884 5.434 4.550 -0.000 0.000 0.326 8 Y C 0.907 176.838 175.900 0.051 0.000 1.141 8 Y CA -0.584 57.555 58.100 0.066 0.000 1.246 8 Y CB 1.550 40.035 38.460 0.041 0.000 1.426 8 Y HN 0.606 nan 8.280 nan 0.000 0.559 9 G N 0.140 109.064 108.800 0.207 0.000 2.339 9 G HA2 0.146 4.106 3.960 -0.000 0.000 0.275 9 G HA3 0.146 4.106 3.960 -0.000 0.000 0.275 9 G C -1.892 173.045 174.900 0.061 0.000 1.323 9 G CA -1.162 44.005 45.100 0.112 0.000 0.927 9 G HN 0.508 nan 8.290 nan 0.000 0.486 10 K N 0.377 120.801 120.400 0.040 0.000 2.235 10 K HA 0.589 4.909 4.320 -0.000 0.000 0.266 10 K C 0.723 177.323 176.600 -0.000 0.000 0.980 10 K CA -0.019 56.282 56.287 0.022 0.000 0.849 10 K CB 1.049 33.573 32.500 0.040 0.000 1.098 10 K HN 1.112 nan 8.250 nan 0.000 0.445 11 G N 1.751 110.537 108.800 -0.023 0.000 2.224 11 G HA2 0.277 4.237 3.960 -0.000 0.000 0.239 11 G HA3 0.277 4.237 3.960 -0.000 0.000 0.239 11 G C 0.808 175.699 174.900 -0.015 0.000 1.240 11 G CA 0.472 45.553 45.100 -0.032 0.000 0.896 11 G HN 1.036 nan 8.290 nan 0.000 0.496 12 G N 1.156 109.947 108.800 -0.016 0.000 2.131 12 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.223 12 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.223 12 G C 0.866 175.764 174.900 -0.004 0.000 0.990 12 G CA 0.665 45.759 45.100 -0.010 0.000 0.671 12 G HN 1.651 nan 8.290 nan 0.000 0.521 13 I N -4.219 116.350 120.570 -0.002 0.000 4.312 13 I HA 0.610 4.780 4.170 -0.000 0.000 0.324 13 I C 1.316 177.431 176.117 -0.002 0.000 1.298 13 I CA 0.576 61.877 61.300 0.001 0.000 1.231 13 I CB 1.005 39.013 38.000 0.013 0.000 1.152 13 I HN 1.115 nan 8.210 nan 0.000 0.421 14 G N 2.363 111.160 108.800 -0.005 0.000 2.165 14 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.144 14 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.144 14 G C 0.462 175.356 174.900 -0.010 0.000 1.049 14 G CA 0.035 45.131 45.100 -0.006 0.000 0.741 14 G HN 0.296 nan 8.290 nan 0.000 0.493 15 K N 0.607 120.999 120.400 -0.013 0.000 1.969 15 K HA -0.069 4.251 4.320 -0.000 0.000 0.216 15 K C 2.571 179.146 176.600 -0.041 0.000 1.048 15 K CA 1.845 58.124 56.287 -0.013 0.000 0.948 15 K CB -0.403 32.085 32.500 -0.019 0.000 0.726 15 K HN 0.231 nan 8.250 nan 0.000 0.442 16 S N 1.004 116.672 115.700 -0.053 0.000 2.359 16 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 16 S C 2.311 176.840 174.600 -0.118 0.000 1.035 16 S CA 2.138 60.293 58.200 -0.074 0.000 1.018 16 S CB -0.751 62.412 63.200 -0.062 0.000 0.876 16 S HN 0.552 nan 8.310 nan 0.000 0.448 17 T N 0.883 115.367 114.554 -0.117 0.000 2.643 17 T HA -0.124 4.226 4.350 -0.000 0.000 0.264 17 T C 1.940 176.467 174.700 -0.288 0.000 1.045 17 T CA 1.829 63.822 62.100 -0.180 0.000 1.155 17 T CB -1.427 67.371 68.868 -0.117 0.000 0.863 17 T HN 0.336 nan 8.240 nan 0.000 0.420 18 T N 2.049 116.489 114.554 -0.190 0.000 2.721 18 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 18 T C 2.161 176.705 174.700 -0.260 0.000 1.038 18 T CA 2.007 63.999 62.100 -0.180 0.000 1.145 18 T CB -0.982 67.876 68.868 -0.018 0.000 0.858 18 T HN 0.586 nan 8.240 nan 0.000 0.459 19 T N 2.180 116.602 114.554 -0.220 0.000 2.735 19 T HA -0.066 4.284 4.350 -0.000 0.000 0.256 19 T C 2.154 176.648 174.700 -0.343 0.000 1.042 19 T CA 0.955 62.890 62.100 -0.276 0.000 1.147 19 T CB -0.391 68.383 68.868 -0.157 0.000 0.865 19 T HN 0.468 nan 8.240 nan 0.000 0.421 20 Q N 1.075 120.716 119.800 -0.265 0.000 2.197 20 Q HA -0.104 4.236 4.340 -0.000 0.000 0.207 20 Q C 2.255 178.069 176.000 -0.310 0.000 0.984 20 Q CA 0.974 56.628 55.803 -0.248 0.000 0.869 20 Q CB -0.215 28.409 28.738 -0.190 0.000 0.906 20 Q HN 0.408 nan 8.270 nan 0.000 0.426 21 N N 0.609 119.053 118.700 -0.426 0.000 2.216 21 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 21 N C 1.756 177.036 175.510 -0.383 0.000 1.017 21 N CA 0.570 53.314 53.050 -0.510 0.000 0.861 21 N CB 0.005 37.840 38.487 -1.087 0.000 0.986 21 N HN 0.250 nan 8.380 nan 0.000 0.428 22 L N 1.369 122.349 121.223 -0.405 0.000 2.046 22 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 22 L C 2.144 178.771 176.870 -0.404 0.000 1.077 22 L CA 1.107 55.717 54.840 -0.384 0.000 0.747 22 L CB -0.102 41.662 42.059 -0.492 0.000 0.896 22 L HN -0.004 nan 8.230 nan 0.000 0.432 23 V N -3.356 116.291 119.914 -0.444 0.000 2.871 23 V HA 0.045 4.165 4.120 -0.000 0.000 0.256 23 V C 2.496 178.511 176.094 -0.130 0.000 1.082 23 V CA 1.063 63.179 62.300 -0.307 0.000 1.105 23 V CB -1.139 30.530 31.823 -0.258 0.000 0.713 23 V HN 0.372 nan 8.190 nan 0.000 0.473 24 A N 1.123 123.861 122.820 -0.138 0.000 1.877 24 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 24 A C 2.484 180.085 177.584 0.029 0.000 1.186 24 A CA 2.248 54.268 52.037 -0.029 0.000 0.620 24 A CB -1.033 17.858 19.000 -0.182 0.000 0.822 24 A HN 0.860 nan 8.150 nan 0.000 0.443 25 A N -0.874 121.908 122.820 -0.063 0.000 1.902 25 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 25 A C 2.041 179.603 177.584 -0.036 0.000 1.181 25 A CA 1.645 53.661 52.037 -0.035 0.000 0.623 25 A CB -0.530 18.430 19.000 -0.066 0.000 0.818 25 A HN 0.420 nan 8.150 nan 0.000 0.443 26 L N -0.570 120.600 121.223 -0.089 0.000 2.141 26 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 26 L C 2.813 179.683 176.870 0.001 0.000 1.094 26 L CA 1.633 56.425 54.840 -0.081 0.000 0.763 26 L CB -0.599 41.362 42.059 -0.164 0.000 0.908 26 L HN 0.392 nan 8.230 nan 0.000 0.437 27 A N -1.101 121.734 122.820 0.025 0.000 1.929 27 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 27 A C 2.263 179.861 177.584 0.023 0.000 1.176 27 A CA 1.414 53.471 52.037 0.034 0.000 0.628 27 A CB -0.486 18.552 19.000 0.064 0.000 0.816 27 A HN 0.424 nan 8.150 nan 0.000 0.444 28 E N -0.153 120.085 120.200 0.064 0.000 2.160 28 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 28 E C 1.753 178.369 176.600 0.026 0.000 0.991 28 E CA 1.421 57.855 56.400 0.057 0.000 0.810 28 E CB -0.262 29.485 29.700 0.080 0.000 0.742 28 E HN 0.629 nan 8.360 nan 0.000 0.466 29 M N -0.866 118.748 119.600 0.023 0.000 2.618 29 M HA 0.139 4.619 4.480 -0.000 0.000 0.240 29 M C 0.965 177.283 176.300 0.030 0.000 1.123 29 M CA 0.772 56.087 55.300 0.024 0.000 1.060 29 M CB 0.343 32.958 32.600 0.024 0.000 1.535 29 M HN 0.300 nan 8.290 nan 0.000 0.507 30 G N 1.822 110.635 108.800 0.021 0.000 2.212 30 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.255 30 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.255 30 G C -0.276 174.650 174.900 0.043 0.000 1.062 30 G CA -0.115 44.996 45.100 0.018 0.000 0.815 30 G HN 0.319 nan 8.290 nan 0.000 0.497 31 K N 0.043 120.482 120.400 0.065 0.000 2.156 31 K HA 0.452 4.772 4.320 -0.000 0.000 0.250 31 K C 0.314 176.975 176.600 0.102 0.000 0.955 31 K CA -0.742 55.615 56.287 0.116 0.000 0.855 31 K CB 1.345 33.967 32.500 0.203 0.000 1.101 31 K HN 0.157 nan 8.250 nan 0.000 0.434 32 K N 2.066 122.532 120.400 0.110 0.000 2.263 32 K HA 0.297 4.617 4.320 -0.000 0.000 0.282 32 K C -0.424 176.258 176.600 0.137 0.000 1.089 32 K CA -0.437 55.901 56.287 0.085 0.000 0.907 32 K CB 0.734 33.267 32.500 0.055 0.000 1.148 32 K HN 0.229 nan 8.250 nan 0.000 0.470 33 V N 3.948 123.942 119.914 0.135 0.000 2.680 33 V HA 0.489 4.609 4.120 -0.000 0.000 0.309 33 V C -0.322 175.847 176.094 0.126 0.000 1.052 33 V CA -1.018 61.397 62.300 0.191 0.000 0.908 33 V CB 2.100 34.057 31.823 0.222 0.000 1.001 33 V HN 0.746 nan 8.190 nan 0.000 0.431 34 M N 4.731 124.414 119.600 0.138 0.000 2.393 34 M HA 0.675 5.155 4.480 -0.000 0.000 0.316 34 M C -1.820 174.520 176.300 0.067 0.000 1.087 34 M CA -0.456 54.882 55.300 0.064 0.000 0.937 34 M CB 1.782 34.390 32.600 0.014 0.000 1.668 34 M HN 0.579 nan 8.290 nan 0.000 0.438 35 I N 5.052 125.639 120.570 0.027 0.000 2.362 35 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 35 I C -0.953 175.152 176.117 -0.019 0.000 0.994 35 I CA -0.982 60.331 61.300 0.022 0.000 1.158 35 I CB 1.729 39.735 38.000 0.011 0.000 1.315 35 I HN 0.369 nan 8.210 nan 0.000 0.451 36 V N 5.229 125.114 119.914 -0.049 0.000 2.347 36 V HA 0.391 4.511 4.120 -0.000 0.000 0.280 36 V C 0.769 176.891 176.094 0.047 0.000 1.021 36 V CA -0.576 61.710 62.300 -0.024 0.000 0.847 36 V CB 1.357 33.131 31.823 -0.082 0.000 0.990 36 V HN 0.916 nan 8.190 nan 0.000 0.444 37 G N 3.235 112.062 108.800 0.045 0.000 2.639 37 G HA2 0.247 4.207 3.960 -0.000 0.000 0.312 37 G HA3 0.247 4.207 3.960 -0.000 0.000 0.312 37 G C 0.218 175.168 174.900 0.084 0.000 0.911 37 G CA -0.229 44.902 45.100 0.052 0.000 1.410 37 G HN 0.841 nan 8.290 nan 0.000 0.469 38 C N 3.152 122.525 119.300 0.122 0.000 2.874 38 C HA 0.339 4.799 4.460 -0.000 0.000 0.523 38 C C 0.223 175.344 174.990 0.217 0.000 1.234 38 C CA -0.852 58.268 59.018 0.169 0.000 1.485 38 C CB -1.780 26.083 27.740 0.205 0.000 1.916 38 C HN 0.725 nan 8.230 nan 0.000 0.630 39 D N -0.011 120.485 120.400 0.161 0.000 2.977 39 D HA 0.260 4.900 4.640 -0.000 0.000 0.220 39 D C -2.044 174.324 176.300 0.114 0.000 1.267 39 D CA -1.432 52.645 54.000 0.128 0.000 0.884 39 D CB 2.068 42.872 40.800 0.006 0.000 1.667 39 D HN -0.177 nan 8.370 nan 0.000 0.536 40 P HA -0.159 nan 4.420 nan 0.000 0.217 40 P C -0.345 176.985 177.300 0.050 0.000 1.162 40 P CA 1.707 64.871 63.100 0.107 0.000 0.901 40 P CB -0.026 31.752 31.700 0.130 0.000 0.793 41 K N -0.016 120.400 120.400 0.026 0.000 2.284 41 K HA 0.512 4.832 4.320 -0.000 0.000 0.287 41 K C -0.318 176.285 176.600 0.005 0.000 1.081 41 K CA -0.621 55.671 56.287 0.009 0.000 0.910 41 K CB 0.755 33.254 32.500 -0.002 0.000 1.088 41 K HN -0.123 nan 8.250 nan 0.000 0.478 42 A N 4.639 127.462 122.820 0.004 0.000 2.541 42 A HA 0.037 4.357 4.320 -0.000 0.000 0.293 42 A C -0.094 177.485 177.584 -0.008 0.000 1.307 42 A CA -0.158 51.879 52.037 0.000 0.000 0.978 42 A CB -0.361 18.638 19.000 -0.002 0.000 1.111 42 A HN 0.963 nan 8.150 nan 0.000 0.535 43 D N 0.649 121.042 120.400 -0.013 0.000 2.497 43 D HA -0.013 4.627 4.640 -0.000 0.000 0.256 43 D C 0.880 177.162 176.300 -0.029 0.000 1.273 43 D CA 0.451 54.438 54.000 -0.022 0.000 0.812 43 D CB -0.760 40.024 40.800 -0.026 0.000 1.190 43 D HN 0.320 nan 8.370 nan 0.000 0.524 44 S N 0.324 116.010 115.700 -0.022 0.000 2.440 44 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 44 S C 1.870 176.449 174.600 -0.035 0.000 1.010 44 S CA 2.009 60.194 58.200 -0.026 0.000 0.972 44 S CB -0.179 63.018 63.200 -0.005 0.000 0.774 44 S HN 0.674 nan 8.310 nan 0.000 0.501 45 T N -0.730 113.806 114.554 -0.031 0.000 2.975 45 T HA 0.172 4.522 4.350 -0.000 0.000 0.257 45 T C 1.482 176.159 174.700 -0.038 0.000 1.003 45 T CA -0.163 61.915 62.100 -0.037 0.000 0.932 45 T CB -0.165 68.687 68.868 -0.027 0.000 1.087 45 T HN 0.360 nan 8.240 nan 0.000 0.512 46 R N 1.379 121.861 120.500 -0.030 0.000 2.226 46 R HA -0.024 4.316 4.340 -0.000 0.000 0.246 46 R C 1.381 177.675 176.300 -0.010 0.000 1.161 46 R CA 1.395 57.485 56.100 -0.018 0.000 0.997 46 R CB -0.750 29.539 30.300 -0.018 0.000 0.870 46 R HN 0.481 nan 8.270 nan 0.000 0.465 47 L N 0.069 121.270 121.223 -0.036 0.000 2.554 47 L HA 0.168 4.508 4.340 -0.000 0.000 0.225 47 L C 1.919 178.762 176.870 -0.045 0.000 1.104 47 L CA 0.077 54.898 54.840 -0.032 0.000 0.866 47 L CB 0.185 42.194 42.059 -0.083 0.000 1.047 47 L HN 0.158 nan 8.230 nan 0.000 0.468 48 I N -1.034 119.485 120.570 -0.084 0.000 3.708 48 I HA -0.035 4.135 4.170 -0.000 0.000 0.302 48 I C 1.760 177.751 176.117 -0.210 0.000 1.255 48 I CA 0.590 61.815 61.300 -0.125 0.000 1.362 48 I CB 0.438 38.395 38.000 -0.072 0.000 1.100 48 I HN 0.191 nan 8.210 nan 0.000 0.434 49 L N -0.585 120.546 121.223 -0.153 0.000 2.556 49 L HA 0.213 4.553 4.340 -0.000 0.000 0.226 49 L C 0.002 176.826 176.870 -0.078 0.000 1.089 49 L CA 0.289 55.045 54.840 -0.139 0.000 0.864 49 L CB -0.040 41.988 42.059 -0.052 0.000 1.067 49 L HN 0.272 nan 8.230 nan 0.000 0.477 50 H N 0.106 119.170 119.070 -0.011 0.000 3.060 50 H HA -0.111 4.445 4.556 -0.000 0.000 0.338 50 H C -0.113 175.205 175.328 -0.017 0.000 1.327 50 H CA 0.050 56.089 56.048 -0.016 0.000 1.227 50 H CB -1.142 28.620 29.762 -0.001 0.000 1.481 50 H HN 0.490 nan 8.280 nan 0.000 0.450 51 S N -1.688 114.065 115.700 0.088 0.000 2.655 51 S HA 0.223 4.693 4.470 -0.000 0.000 0.263 51 S C 0.620 175.228 174.600 0.014 0.000 1.091 51 S CA -0.711 57.512 58.200 0.038 0.000 0.865 51 S CB 1.205 64.426 63.200 0.036 0.000 1.146 51 S HN 0.173 nan 8.310 nan 0.000 0.482 52 K N 0.719 121.121 120.400 0.004 0.000 2.063 52 K HA 0.364 4.684 4.320 -0.000 0.000 0.208 52 K C 0.830 177.427 176.600 -0.005 0.000 1.048 52 K CA 1.448 57.733 56.287 -0.004 0.000 0.928 52 K CB -0.411 32.085 32.500 -0.006 0.000 0.713 52 K HN 1.279 nan 8.250 nan 0.000 0.442 53 A N 0.084 122.903 122.820 -0.002 0.000 2.564 53 A HA 0.120 4.440 4.320 -0.000 0.000 0.296 53 A C -0.961 176.621 177.584 -0.004 0.000 0.924 53 A CA -0.851 51.184 52.037 -0.004 0.000 0.715 53 A CB 0.233 19.228 19.000 -0.008 0.000 1.137 53 A HN 0.046 nan 8.150 nan 0.000 0.376 54 Q N 0.739 120.536 119.800 -0.006 0.000 3.038 54 Q HA 0.420 4.760 4.340 -0.000 0.000 0.231 54 Q C 0.063 176.056 176.000 -0.011 0.000 1.160 54 Q CA 0.251 56.051 55.803 -0.006 0.000 0.391 54 Q CB 0.187 28.922 28.738 -0.005 0.000 5.612 54 Q HN 0.795 nan 8.270 nan 0.000 0.328 55 N N 0.489 119.181 118.700 -0.014 0.000 2.425 55 N HA 0.164 4.904 4.740 -0.000 0.000 0.268 55 N C -0.850 174.641 175.510 -0.031 0.000 0.991 55 N CA -0.106 52.931 53.050 -0.022 0.000 0.931 55 N CB 1.395 39.870 38.487 -0.021 0.000 1.130 55 N HN 0.458 nan 8.380 nan 0.000 0.493 56 T N 0.396 114.928 114.554 -0.037 0.000 2.788 56 T HA 0.311 4.661 4.350 -0.000 0.000 0.287 56 T C 1.797 176.445 174.700 -0.088 0.000 1.007 56 T CA -0.444 61.626 62.100 -0.049 0.000 1.005 56 T CB 0.478 69.323 68.868 -0.038 0.000 1.012 56 T HN 0.355 nan 8.240 nan 0.000 0.530 57 I N 1.270 121.768 120.570 -0.120 0.000 2.163 57 I HA -0.106 4.064 4.170 -0.000 0.000 0.240 57 I C 2.497 178.483 176.117 -0.218 0.000 1.081 57 I CA 0.993 62.154 61.300 -0.233 0.000 1.353 57 I CB -0.273 37.548 38.000 -0.298 0.000 1.054 57 I HN 0.552 nan 8.210 nan 0.000 0.407 58 M N 0.098 119.610 119.600 -0.147 0.000 2.374 58 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 58 M C 2.094 178.343 176.300 -0.086 0.000 1.067 58 M CA 1.389 56.621 55.300 -0.114 0.000 1.103 58 M CB -1.132 31.422 32.600 -0.078 0.000 1.402 58 M HN 0.312 nan 8.290 nan 0.000 0.444 59 E N -0.872 119.283 120.200 -0.074 0.000 2.190 59 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 59 E C 1.804 178.369 176.600 -0.058 0.000 0.978 59 E CA 0.567 56.935 56.400 -0.053 0.000 0.839 59 E CB 0.249 29.925 29.700 -0.040 0.000 0.787 59 E HN 0.163 nan 8.360 nan 0.000 0.473 60 M N 0.924 120.477 119.600 -0.079 0.000 2.134 60 M HA 0.105 4.585 4.480 -0.000 0.000 0.262 60 M C 2.183 178.432 176.300 -0.084 0.000 1.076 60 M CA 1.405 56.660 55.300 -0.076 0.000 1.143 60 M CB -0.806 31.740 32.600 -0.090 0.000 1.346 60 M HN 0.178 nan 8.290 nan 0.000 0.421 61 A N -0.478 122.265 122.820 -0.128 0.000 2.131 61 A HA 0.024 4.344 4.320 -0.000 0.000 0.220 61 A C 2.268 179.811 177.584 -0.068 0.000 1.158 61 A CA 1.821 53.787 52.037 -0.118 0.000 0.665 61 A CB -1.048 17.845 19.000 -0.178 0.000 0.795 61 A HN 0.523 nan 8.150 nan 0.000 0.460 62 A N -0.492 122.292 122.820 -0.060 0.000 1.930 62 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 62 A C 1.960 179.528 177.584 -0.028 0.000 1.175 62 A CA 1.557 53.570 52.037 -0.039 0.000 0.627 62 A CB -0.407 18.572 19.000 -0.036 0.000 0.815 62 A HN 0.609 nan 8.150 nan 0.000 0.443 63 E N -0.357 119.826 120.200 -0.029 0.000 2.077 63 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 63 E C 1.845 178.437 176.600 -0.014 0.000 0.989 63 E CA 0.879 57.267 56.400 -0.020 0.000 0.800 63 E CB -0.167 29.522 29.700 -0.020 0.000 0.746 63 E HN 0.566 nan 8.360 nan 0.000 0.452 64 A N -0.415 122.395 122.820 -0.016 0.000 2.259 64 A HA 0.227 4.547 4.320 -0.000 0.000 0.208 64 A C 1.672 179.254 177.584 -0.004 0.000 1.201 64 A CA 1.091 53.124 52.037 -0.007 0.000 0.824 64 A CB -0.446 18.553 19.000 -0.002 0.000 0.838 64 A HN 0.449 nan 8.150 nan 0.000 0.485 65 G N -0.633 108.161 108.800 -0.010 0.000 2.779 65 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.230 65 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.230 65 G C 0.797 175.693 174.900 -0.007 0.000 1.243 65 G CA 1.420 46.516 45.100 -0.007 0.000 0.769 65 G HN 1.871 nan 8.290 nan 0.000 0.516 66 T N -2.127 112.427 114.554 -0.001 0.000 2.893 66 T HA 0.657 5.007 4.350 -0.000 0.000 0.291 66 T C 1.246 175.950 174.700 0.007 0.000 1.028 66 T CA 0.412 62.515 62.100 0.005 0.000 0.995 66 T CB 2.127 71.005 68.868 0.016 0.000 1.051 66 T HN 0.736 nan 8.240 nan 0.000 0.470 67 V N 2.252 122.169 119.914 0.005 0.000 2.490 67 V HA -0.065 4.055 4.120 -0.000 0.000 0.250 67 V C 2.461 178.626 176.094 0.119 0.000 1.061 67 V CA 1.850 64.151 62.300 0.002 0.000 1.064 67 V CB -1.003 30.820 31.823 -0.001 0.000 0.670 67 V HN 0.906 nan 8.190 nan 0.000 0.461 68 E N 0.008 120.276 120.200 0.113 0.000 2.333 68 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 68 E C 1.574 178.246 176.600 0.120 0.000 1.007 68 E CA 0.842 57.320 56.400 0.130 0.000 0.845 68 E CB -0.239 29.505 29.700 0.074 0.000 0.766 68 E HN 0.511 nan 8.360 nan 0.000 0.507 69 D N -0.490 119.965 120.400 0.092 0.000 2.340 69 D HA 0.077 4.717 4.640 -0.000 0.000 0.220 69 D C 0.293 176.649 176.300 0.092 0.000 1.039 69 D CA 0.120 54.162 54.000 0.071 0.000 0.866 69 D CB 0.299 41.121 40.800 0.037 0.000 0.913 69 D HN 0.165 nan 8.370 nan 0.000 0.523 70 L N 0.478 121.794 121.223 0.154 0.000 2.469 70 L HA 0.297 4.637 4.340 -0.000 0.000 0.253 70 L C 0.377 177.430 176.870 0.305 0.000 1.143 70 L CA -0.299 54.647 54.840 0.176 0.000 0.804 70 L CB 0.981 43.053 42.059 0.021 0.000 1.214 70 L HN -0.218 nan 8.230 nan 0.000 0.476 71 E N 0.427 120.795 120.200 0.281 0.000 2.272 71 E HA 0.107 4.457 4.350 -0.000 0.000 0.269 71 E C 0.098 176.851 176.600 0.254 0.000 0.877 71 E CA -0.704 55.820 56.400 0.208 0.000 0.755 71 E CB 2.385 32.140 29.700 0.092 0.000 1.192 71 E HN 0.352 nan 8.360 nan 0.000 0.422 72 L N 2.823 124.133 121.223 0.144 0.000 2.129 72 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 72 L C 1.525 178.452 176.870 0.095 0.000 1.087 72 L CA 2.074 56.995 54.840 0.134 0.000 0.757 72 L CB -0.269 41.767 42.059 -0.040 0.000 0.896 72 L HN 0.552 nan 8.230 nan 0.000 0.434 73 E N -0.333 119.901 120.200 0.058 0.000 2.118 73 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 73 E C 1.959 178.582 176.600 0.038 0.000 0.992 73 E CA 1.450 57.871 56.400 0.035 0.000 0.804 73 E CB -0.342 29.372 29.700 0.023 0.000 0.741 73 E HN 0.569 nan 8.360 nan 0.000 0.458 74 D N -0.447 119.986 120.400 0.054 0.000 2.144 74 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 74 D C 1.815 178.127 176.300 0.020 0.000 0.978 74 D CA 1.042 55.062 54.000 0.033 0.000 0.833 74 D CB 0.282 41.101 40.800 0.031 0.000 0.961 74 D HN 0.095 nan 8.370 nan 0.000 0.470 75 V N 0.820 120.755 119.914 0.036 0.000 2.575 75 V HA 0.013 4.133 4.120 -0.000 0.000 0.242 75 V C 1.363 177.467 176.094 0.017 0.000 1.045 75 V CA 0.107 62.414 62.300 0.012 0.000 1.065 75 V CB 0.127 31.952 31.823 0.003 0.000 0.717 75 V HN 0.056 nan 8.190 nan 0.000 0.467 76 L N 2.227 123.470 121.223 0.033 0.000 2.456 76 L HA 0.181 4.521 4.340 -0.000 0.000 0.277 76 L C 0.198 177.070 176.870 0.003 0.000 1.124 76 L CA 0.761 55.609 54.840 0.013 0.000 0.880 76 L CB -0.109 41.956 42.059 0.011 0.000 1.192 76 L HN 0.181 nan 8.230 nan 0.000 0.463 77 K N 3.504 123.901 120.400 -0.005 0.000 2.318 77 K HA 0.696 5.016 4.320 -0.000 0.000 0.249 77 K C -0.730 175.861 176.600 -0.016 0.000 0.942 77 K CA -0.859 55.422 56.287 -0.009 0.000 0.808 77 K CB 1.887 34.381 32.500 -0.010 0.000 1.189 77 K HN 0.599 nan 8.250 nan 0.000 0.428 78 A N 1.475 124.285 122.820 -0.018 0.000 2.354 78 A HA 0.637 4.957 4.320 -0.000 0.000 0.269 78 A C 0.155 177.719 177.584 -0.033 0.000 1.109 78 A CA 0.105 52.127 52.037 -0.024 0.000 0.800 78 A CB 0.855 19.840 19.000 -0.025 0.000 1.045 78 A HN 0.837 nan 8.150 nan 0.000 0.489 79 G N -0.621 108.157 108.800 -0.038 0.000 3.247 79 G HA2 0.452 4.412 3.960 -0.000 0.000 0.199 79 G HA3 0.452 4.412 3.960 -0.000 0.000 0.199 79 G C -0.690 174.189 174.900 -0.034 0.000 1.172 79 G CA -0.571 44.498 45.100 -0.052 0.000 0.844 79 G HN 0.783 nan 8.290 nan 0.000 0.619 80 Y N 1.078 121.290 120.300 -0.148 0.000 2.597 80 Y HA 0.329 4.879 4.550 -0.000 0.000 0.336 80 Y C 1.284 177.147 175.900 -0.061 0.000 1.216 80 Y CA 1.106 59.143 58.100 -0.105 0.000 1.463 80 Y CB 0.537 38.929 38.460 -0.115 0.000 1.303 80 Y HN 1.292 nan 8.280 nan 0.000 0.576 81 G N 3.945 112.239 108.800 -0.844 0.000 2.395 81 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.300 81 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.300 81 G C 0.823 175.592 174.900 -0.218 0.000 0.998 81 G CA 0.692 45.450 45.100 -0.570 0.000 1.046 81 G HN 2.123 nan 8.290 nan 0.000 0.513 82 G N -2.556 106.147 108.800 -0.162 0.000 2.341 82 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.292 82 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.292 82 G C 0.369 175.245 174.900 -0.040 0.000 1.021 82 G CA 0.444 45.496 45.100 -0.080 0.000 0.905 82 G HN 1.635 nan 8.290 nan 0.000 0.508 83 V N 0.420 120.317 119.914 -0.029 0.000 2.439 83 V HA 0.356 4.476 4.120 -0.000 0.000 0.282 83 V C 0.747 176.840 176.094 -0.001 0.000 1.039 83 V CA -0.598 61.704 62.300 0.005 0.000 0.913 83 V CB 1.590 33.431 31.823 0.028 0.000 0.983 83 V HN 0.368 nan 8.190 nan 0.000 0.460 84 K N 3.353 123.756 120.400 0.005 0.000 2.174 84 K HA 0.620 4.940 4.320 -0.000 0.000 0.275 84 K C -1.018 175.577 176.600 -0.007 0.000 1.015 84 K CA -0.362 55.922 56.287 -0.005 0.000 0.933 84 K CB 1.172 33.666 32.500 -0.009 0.000 1.025 84 K HN 0.650 nan 8.250 nan 0.000 0.463 85 C N 2.187 121.479 119.300 -0.013 0.000 2.535 85 C HA 0.574 5.034 4.460 -0.000 0.000 0.319 85 C C -0.426 174.557 174.990 -0.012 0.000 1.171 85 C CA -0.963 58.046 59.018 -0.014 0.000 1.394 85 C CB 0.852 28.581 27.740 -0.019 0.000 1.990 85 C HN 0.691 nan 8.230 nan 0.000 0.466 86 V N -0.075 119.833 119.914 -0.010 0.000 3.007 86 V HA 0.889 5.009 4.120 -0.000 0.000 0.311 86 V C -1.192 174.903 176.094 0.001 0.000 1.120 86 V CA -0.519 61.779 62.300 -0.003 0.000 0.980 86 V CB 2.098 33.924 31.823 0.005 0.000 1.033 86 V HN 0.756 nan 8.190 nan 0.000 0.429 87 E N 1.198 121.396 120.200 -0.004 0.000 2.222 87 E HA 0.593 4.943 4.350 -0.000 0.000 0.267 87 E C 0.764 177.359 176.600 -0.008 0.000 0.884 87 E CA 0.176 56.576 56.400 -0.000 0.000 0.764 87 E CB 2.419 32.115 29.700 -0.008 0.000 1.169 87 E HN 0.928 nan 8.360 nan 0.000 0.413 88 S N 2.290 117.998 115.700 0.014 0.000 2.436 88 S HA 0.276 4.746 4.470 -0.000 0.000 0.228 88 S C 1.143 175.731 174.600 -0.021 0.000 1.014 88 S CA 0.297 58.499 58.200 0.003 0.000 0.950 88 S CB -0.623 62.600 63.200 0.038 0.000 0.784 88 S HN 1.001 nan 8.310 nan 0.000 0.504 89 G N -0.395 108.401 108.800 -0.006 0.000 2.728 89 G HA2 0.413 4.373 3.960 -0.000 0.000 0.294 89 G HA3 0.413 4.373 3.960 -0.000 0.000 0.294 89 G C -0.134 174.769 174.900 0.005 0.000 1.342 89 G CA -0.532 44.561 45.100 -0.013 0.000 0.866 89 G HN 1.758 nan 8.290 nan 0.000 0.534 90 G N -0.731 108.071 108.800 0.003 0.000 2.355 90 G HA2 0.821 4.781 3.960 -0.000 0.000 0.296 90 G HA3 0.821 4.781 3.960 -0.000 0.000 0.296 90 G C -2.652 172.256 174.900 0.013 0.000 1.507 90 G CA 0.496 45.607 45.100 0.018 0.000 0.823 90 G HN 1.116 nan 8.290 nan 0.000 0.569 91 P HA 0.492 nan 4.420 nan 0.000 0.000 91 P C -0.467 176.845 177.300 0.019 0.000 0.000 91 P CA -0.231 62.877 63.100 0.013 0.000 0.000 91 P CB 1.358 33.066 31.700 0.012 0.000 0.000 92 E N -0.144 120.065 120.200 0.014 0.000 2.280 92 E HA 0.355 4.705 4.350 -0.000 0.000 0.264 92 E C -2.185 174.426 176.600 0.018 0.000 1.064 92 E CA -1.847 54.562 56.400 0.014 0.000 0.900 92 E CB -0.599 29.106 29.700 0.008 0.000 1.123 92 E HN 0.320 nan 8.360 nan 0.000 0.418 93 P HA 0.025 nan 4.420 nan 0.000 0.258 93 P C -0.062 177.248 177.300 0.017 0.000 1.187 93 P CA 1.050 64.162 63.100 0.019 0.000 0.767 93 P CB 0.157 31.865 31.700 0.014 0.000 0.770 94 G N 1.281 110.094 108.800 0.021 0.000 2.203 94 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.231 94 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.231 94 G C -0.292 174.617 174.900 0.016 0.000 1.058 94 G CA -0.306 44.805 45.100 0.018 0.000 0.781 94 G HN 0.644 nan 8.290 nan 0.000 0.496 95 V N -1.407 118.518 119.914 0.018 0.000 2.859 95 V HA 0.643 4.763 4.120 -0.000 0.000 0.257 95 V C 0.747 176.849 176.094 0.013 0.000 1.691 95 V CA 0.555 62.863 62.300 0.013 0.000 0.901 95 V CB 1.235 33.063 31.823 0.009 0.000 1.246 95 V HN 2.458 nan 8.190 nan 0.000 0.466 96 G N 2.966 111.772 108.800 0.010 0.000 2.466 96 G HA2 0.085 4.045 3.960 -0.000 0.000 0.218 96 G HA3 0.085 4.045 3.960 -0.000 0.000 0.218 96 G C -0.290 174.613 174.900 0.006 0.000 1.237 96 G CA 0.273 45.376 45.100 0.005 0.000 0.954 96 G HN 2.144 nan 8.290 nan 0.000 0.580 97 C N 0.058 119.357 119.300 -0.002 0.000 2.968 97 C HA 0.783 5.243 4.460 -0.000 0.000 0.389 97 C C 1.316 176.283 174.990 -0.039 0.000 1.068 97 C CA 0.637 59.647 59.018 -0.013 0.000 1.272 97 C CB 0.383 28.108 27.740 -0.024 0.000 1.711 97 C HN 2.274 nan 8.230 nan 0.000 0.501 98 A N 3.506 126.311 122.820 -0.025 0.000 2.021 98 A HA 0.269 4.589 4.320 -0.000 0.000 0.216 98 A C 2.104 179.504 177.584 -0.307 0.000 1.163 98 A CA 1.619 53.620 52.037 -0.060 0.000 0.676 98 A CB -0.665 18.400 19.000 0.109 0.000 0.818 98 A HN 1.619 nan 8.150 nan 0.000 0.453 99 G N 0.158 108.718 108.800 -0.400 0.000 2.475 99 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 99 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 99 G C 1.700 176.360 174.900 -0.400 0.000 1.125 99 G CA 1.408 46.109 45.100 -0.665 0.000 0.755 99 G HN 0.485 nan 8.290 nan 0.000 0.565 100 R N 0.946 121.314 120.500 -0.220 0.000 2.057 100 R HA 0.083 4.423 4.340 -0.000 0.000 0.229 100 R C 2.732 178.959 176.300 -0.122 0.000 1.136 100 R CA 1.822 57.842 56.100 -0.133 0.000 0.952 100 R CB -1.434 28.819 30.300 -0.079 0.000 0.848 100 R HN 0.197 nan 8.270 nan 0.000 0.430 101 G N 0.348 109.077 108.800 -0.119 0.000 2.529 101 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 101 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 101 G C 1.510 176.360 174.900 -0.083 0.000 1.177 101 G CA 1.720 46.769 45.100 -0.085 0.000 0.773 101 G HN 0.253 nan 8.290 nan 0.000 0.573 102 V N 1.188 121.016 119.914 -0.143 0.000 2.363 102 V HA -0.282 3.838 4.120 -0.000 0.000 0.254 102 V C 2.732 178.795 176.094 -0.052 0.000 1.074 102 V CA 2.028 64.264 62.300 -0.106 0.000 1.069 102 V CB -0.515 31.149 31.823 -0.266 0.000 0.659 102 V HN 0.467 nan 8.190 nan 0.000 0.455 103 I N -0.541 119.982 120.570 -0.079 0.000 2.339 103 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 103 I C 2.566 178.691 176.117 0.013 0.000 1.096 103 I CA 1.540 62.823 61.300 -0.028 0.000 1.408 103 I CB -0.724 37.252 38.000 -0.041 0.000 1.092 103 I HN 0.227 nan 8.210 nan 0.000 0.423 104 T N 1.042 115.593 114.554 -0.004 0.000 2.720 104 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 104 T C 2.041 176.772 174.700 0.052 0.000 1.037 104 T CA 1.651 63.761 62.100 0.018 0.000 1.144 104 T CB -0.292 68.564 68.868 -0.020 0.000 0.864 104 T HN 0.459 nan 8.240 nan 0.000 0.444 105 A N 0.639 123.473 122.820 0.023 0.000 1.930 105 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 105 A C 2.252 179.925 177.584 0.148 0.000 1.175 105 A CA 1.008 53.072 52.037 0.045 0.000 0.627 105 A CB -0.594 18.411 19.000 0.009 0.000 0.815 105 A HN 0.530 nan 8.150 nan 0.000 0.443 106 I N -0.457 120.198 120.570 0.141 0.000 2.333 106 I HA -0.179 3.991 4.170 -0.000 0.000 0.246 106 I C 2.223 178.459 176.117 0.198 0.000 1.106 106 I CA 0.704 62.122 61.300 0.196 0.000 1.411 106 I CB -0.394 37.719 38.000 0.189 0.000 1.082 106 I HN 0.287 nan 8.210 nan 0.000 0.420 107 N N 0.965 119.759 118.700 0.157 0.000 2.069 107 N HA -0.238 4.502 4.740 -0.000 0.000 0.191 107 N C 1.827 177.435 175.510 0.164 0.000 1.031 107 N CA 1.575 54.709 53.050 0.141 0.000 0.852 107 N CB -0.420 38.131 38.487 0.108 0.000 1.018 107 N HN 0.211 nan 8.380 nan 0.000 0.423 108 F N 2.161 122.126 119.950 0.024 0.000 2.011 108 F HA -0.211 4.316 4.527 -0.000 0.000 0.296 108 F C 2.356 178.148 175.800 -0.013 0.000 1.144 108 F CA 1.441 59.444 58.000 0.004 0.000 1.185 108 F CB -0.764 38.232 39.000 -0.006 0.000 0.961 108 F HN -0.049 nan 8.300 nan 0.000 0.485 109 L N 0.226 121.545 121.223 0.160 0.000 2.010 109 L HA -0.342 3.998 4.340 -0.000 0.000 0.219 109 L C 2.572 179.322 176.870 -0.201 0.000 1.077 109 L CA 2.310 57.094 54.840 -0.093 0.000 0.773 109 L CB -1.209 40.774 42.059 -0.126 0.000 0.892 109 L HN 0.403 nan 8.230 nan 0.000 0.436 110 E N 0.319 120.525 120.200 0.010 0.000 2.110 110 E HA -0.294 4.056 4.350 -0.000 0.000 0.193 110 E C 2.040 178.666 176.600 0.043 0.000 0.988 110 E CA 1.613 58.128 56.400 0.192 0.000 0.804 110 E CB 0.025 29.926 29.700 0.335 0.000 0.745 110 E HN 0.519 nan 8.360 nan 0.000 0.458 111 E N 0.262 120.434 120.200 -0.046 0.000 2.072 111 E HA -0.132 4.217 4.350 -0.000 0.000 0.190 111 E C 1.563 178.045 176.600 -0.196 0.000 0.982 111 E CA 0.927 57.267 56.400 -0.100 0.000 0.803 111 E CB 0.174 29.814 29.700 -0.100 0.000 0.755 111 E HN 0.139 nan 8.360 nan 0.000 0.453 112 E N -0.211 119.769 120.200 -0.366 0.000 2.463 112 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 112 E C 0.121 176.591 176.600 -0.218 0.000 1.083 112 E CA 0.584 56.761 56.400 -0.373 0.000 0.872 112 E CB 0.240 29.554 29.700 -0.644 0.000 0.966 112 E HN 0.412 nan 8.360 nan 0.000 0.491 113 G N 1.378 110.090 108.800 -0.145 0.000 2.351 113 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.297 113 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.297 113 G C 0.851 175.681 174.900 -0.117 0.000 1.054 113 G CA 0.406 45.459 45.100 -0.077 0.000 1.123 113 G HN 0.373 nan 8.290 nan 0.000 0.512 114 A N -0.912 121.776 122.820 -0.220 0.000 2.132 114 A HA 0.427 4.747 4.320 -0.000 0.000 0.213 114 A C 1.770 179.191 177.584 -0.272 0.000 1.154 114 A CA 1.754 53.624 52.037 -0.278 0.000 0.753 114 A CB -0.061 18.708 19.000 -0.384 0.000 0.826 114 A HN 0.648 nan 8.150 nan 0.000 0.469 115 Y N 0.351 120.642 120.300 -0.016 0.000 2.301 115 Y HA 0.065 4.615 4.550 -0.000 0.000 0.295 115 Y C 1.192 177.081 175.900 -0.018 0.000 1.119 115 Y CA 0.582 58.676 58.100 -0.011 0.000 1.162 115 Y CB -0.016 38.444 38.460 0.001 0.000 1.046 115 Y HN 0.170 nan 8.280 nan 0.000 0.538 116 E N 1.803 122.078 120.200 0.125 0.000 2.902 116 E HA -0.074 4.276 4.350 -0.000 0.000 0.231 116 E C -0.353 176.264 176.600 0.029 0.000 1.422 116 E CA 0.399 56.836 56.400 0.061 0.000 1.418 116 E CB -0.686 29.034 29.700 0.034 0.000 1.323 116 E HN 0.534 nan 8.360 nan 0.000 0.428 117 D N 0.535 120.956 120.400 0.035 0.000 2.424 117 D HA 0.065 4.705 4.640 -0.000 0.000 0.239 117 D C 0.025 176.336 176.300 0.018 0.000 1.246 117 D CA -0.259 53.750 54.000 0.015 0.000 1.129 117 D CB 0.702 41.506 40.800 0.006 0.000 1.199 117 D HN -0.022 nan 8.370 nan 0.000 0.584 118 D N -0.275 120.134 120.400 0.016 0.000 2.673 118 D HA 0.160 4.800 4.640 -0.000 0.000 0.278 118 D C -0.313 175.996 176.300 0.016 0.000 1.393 118 D CA -0.281 53.726 54.000 0.012 0.000 0.805 118 D CB -0.797 40.007 40.800 0.006 0.000 1.110 118 D HN 0.167 nan 8.370 nan 0.000 0.476 119 L N 0.275 121.514 121.223 0.028 0.000 2.467 119 L HA 0.159 4.499 4.340 -0.000 0.000 0.270 119 L C 0.977 177.848 176.870 0.002 0.000 1.205 119 L CA 0.254 55.117 54.840 0.038 0.000 0.828 119 L CB 0.764 42.861 42.059 0.063 0.000 1.101 119 L HN -0.012 nan 8.230 nan 0.000 0.479 120 D N 0.628 121.033 120.400 0.009 0.000 2.463 120 D HA 0.157 4.797 4.640 -0.000 0.000 0.237 120 D C -0.386 175.698 176.300 -0.360 0.000 1.013 120 D CA 0.912 54.844 54.000 -0.115 0.000 0.910 120 D CB 0.708 41.513 40.800 0.009 0.000 1.080 120 D HN 0.182 nan 8.370 nan 0.000 0.498 121 F N 0.889 120.871 119.950 0.054 0.000 2.536 121 F HA 0.311 4.838 4.527 -0.000 0.000 0.322 121 F C -0.494 175.323 175.800 0.029 0.000 1.144 121 F CA -0.868 57.152 58.000 0.034 0.000 0.924 121 F CB 2.316 41.434 39.000 0.197 0.000 1.181 121 F HN -0.422 nan 8.300 nan 0.000 0.438 122 V N 4.735 124.678 119.914 0.049 0.000 2.334 122 V HA 0.356 4.476 4.120 -0.000 0.000 0.281 122 V C -0.670 175.294 176.094 -0.217 0.000 1.016 122 V CA -0.774 61.509 62.300 -0.028 0.000 0.832 122 V CB 0.964 32.778 31.823 -0.015 0.000 0.999 122 V HN 0.474 nan 8.190 nan 0.000 0.439 123 F N 4.052 123.962 119.950 -0.067 0.000 2.415 123 F HA 0.559 5.086 4.527 -0.000 0.000 0.348 123 F C -0.203 175.498 175.800 -0.166 0.000 1.119 123 F CA -0.509 57.476 58.000 -0.025 0.000 1.069 123 F CB 1.418 40.429 39.000 0.020 0.000 1.124 123 F HN 0.392 nan 8.300 nan 0.000 0.472 124 Y N 1.904 122.346 120.300 0.236 0.000 2.434 124 Y HA 0.198 4.748 4.550 -0.000 0.000 0.341 124 Y C -0.009 175.971 175.900 0.134 0.000 0.965 124 Y CA -1.067 57.132 58.100 0.164 0.000 1.205 124 Y CB 0.620 39.163 38.460 0.138 0.000 1.121 124 Y HN 0.393 nan 8.280 nan 0.000 0.507 125 D N 3.925 124.435 120.400 0.183 0.000 2.393 125 D HA 0.302 4.942 4.640 -0.000 0.000 0.232 125 D C -0.442 175.861 176.300 0.005 0.000 1.192 125 D CA 0.083 54.133 54.000 0.082 0.000 0.882 125 D CB 0.544 41.368 40.800 0.040 0.000 1.038 125 D HN 0.217 nan 8.370 nan 0.000 0.499 129 D N 0.369 120.423 120.400 -0.577 0.000 2.424 129 D HA 0.328 4.968 4.640 -0.000 0.000 0.244 129 D C 1.416 177.453 176.300 -0.438 0.000 1.134 129 D CA -0.030 53.732 54.000 -0.398 0.000 0.881 129 D CB 1.583 42.206 40.800 -0.295 0.000 1.191 129 D HN 0.213 nan 8.370 nan 0.000 0.445 130 V N 4.547 124.409 119.914 -0.086 0.000 3.544 130 V HA -0.060 4.060 4.120 -0.000 0.000 0.304 130 V C 2.203 178.385 176.094 0.147 0.000 1.256 130 V CA 0.476 62.848 62.300 0.119 0.000 1.232 130 V CB -0.700 31.258 31.823 0.225 0.000 1.065 130 V HN 0.597 nan 8.190 nan 0.000 0.423 131 V N 0.580 120.551 119.914 0.094 0.000 2.252 131 V HA -0.292 3.828 4.120 -0.000 0.000 0.255 131 V C 1.200 177.408 176.094 0.190 0.000 1.071 131 V CA 2.277 64.663 62.300 0.143 0.000 1.050 131 V CB -0.498 31.416 31.823 0.152 0.000 0.654 131 V HN 0.823 nan 8.190 nan 0.000 0.448 132 C N -2.549 116.919 119.300 0.279 0.000 3.301 132 C HA 0.893 5.352 4.460 -0.000 0.000 0.367 132 C C 2.190 177.294 174.990 0.190 0.000 1.980 132 C CA -0.264 58.872 59.018 0.196 0.000 1.349 132 C CB 0.657 28.484 27.740 0.145 0.000 2.412 132 C HN 0.637 nan 8.230 nan 0.000 0.451 133 G N 0.702 109.578 108.800 0.127 0.000 2.459 133 G HA2 0.090 4.050 3.960 -0.000 0.000 0.217 133 G HA3 0.090 4.050 3.960 -0.000 0.000 0.217 133 G C 1.553 176.496 174.900 0.073 0.000 1.183 133 G CA 1.473 46.647 45.100 0.123 0.000 0.776 133 G HN 1.512 nan 8.290 nan 0.000 0.552 134 G N 0.175 108.962 108.800 -0.022 0.000 2.475 134 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 134 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 134 G C 1.357 176.163 174.900 -0.157 0.000 1.125 134 G CA 0.544 45.562 45.100 -0.137 0.000 0.755 134 G HN 0.344 nan 8.290 nan 0.000 0.565 135 F N 1.114 121.086 119.950 0.037 0.000 2.816 135 F HA 0.380 4.907 4.527 -0.000 0.000 0.302 135 F C 2.297 178.133 175.800 0.061 0.000 1.178 135 F CA 0.037 58.057 58.000 0.034 0.000 1.421 135 F CB 0.261 39.285 39.000 0.040 0.000 1.114 135 F HN 0.220 nan 8.300 nan 0.000 0.573 136 A N -1.154 121.745 122.820 0.132 0.000 2.348 136 A HA 0.115 4.435 4.320 -0.000 0.000 0.224 136 A C 2.144 179.600 177.584 -0.214 0.000 1.227 136 A CA 0.063 52.057 52.037 -0.071 0.000 0.885 136 A CB -0.313 18.607 19.000 -0.133 0.000 0.933 136 A HN 0.100 nan 8.150 nan 0.000 0.506 137 M N 0.522 120.070 119.600 -0.087 0.000 2.073 137 M HA -0.088 4.392 4.480 -0.000 0.000 0.258 137 M C -0.971 175.216 176.300 -0.188 0.000 1.070 137 M CA 1.470 56.704 55.300 -0.110 0.000 1.103 137 M CB -1.971 30.598 32.600 -0.053 0.000 1.321 137 M HN 0.075 nan 8.290 nan 0.000 0.405 138 P HA -0.069 nan 4.420 nan 0.000 0.234 138 P C 0.599 177.643 177.300 -0.427 0.000 1.162 138 P CA 1.043 63.853 63.100 -0.483 0.000 0.759 138 P CB -0.394 31.110 31.700 -0.328 0.000 0.813 139 I N -6.359 114.014 120.570 -0.328 0.000 3.426 139 I HA 0.342 4.512 4.170 -0.000 0.000 0.329 139 I C 0.795 176.740 176.117 -0.287 0.000 1.553 139 I CA -0.692 60.419 61.300 -0.315 0.000 1.019 139 I CB 0.403 38.195 38.000 -0.346 0.000 1.376 139 I HN -0.262 nan 8.210 nan 0.000 0.525 140 R N 1.104 121.472 120.500 -0.220 0.000 1.006 140 R HA 0.417 4.757 4.340 -0.000 0.000 0.064 140 R C -0.090 176.177 176.300 -0.055 0.000 0.561 140 R CA -0.523 55.529 56.100 -0.081 0.000 2.109 140 R CB 0.082 30.355 30.300 -0.045 0.000 0.629 140 R HN 0.201 nan 8.270 nan 0.000 0.779 141 E N 0.935 121.113 120.200 -0.036 0.000 2.171 141 E HA 0.186 4.536 4.350 -0.000 0.000 0.271 141 E C -0.613 175.949 176.600 -0.064 0.000 0.916 141 E CA -0.280 56.096 56.400 -0.041 0.000 0.774 141 E CB 1.619 31.307 29.700 -0.019 0.000 1.128 141 E HN 0.496 nan 8.360 nan 0.000 0.403 142 N N 1.089 119.739 118.700 -0.084 0.000 2.962 142 N HA -0.162 4.578 4.740 -0.000 0.000 0.206 142 N C 0.607 176.019 175.510 -0.164 0.000 0.907 142 N CA 1.270 54.250 53.050 -0.117 0.000 1.029 142 N CB -0.560 37.871 38.487 -0.093 0.000 1.009 142 N HN 0.264 nan 8.380 nan 0.000 0.587 143 K N 0.445 120.751 120.400 -0.156 0.000 2.315 143 K HA 0.619 4.939 4.320 -0.000 0.000 0.215 143 K C 0.642 177.118 176.600 -0.206 0.000 1.047 143 K CA 1.324 57.474 56.287 -0.228 0.000 1.020 143 K CB -0.450 31.860 32.500 -0.317 0.000 1.211 143 K HN 0.243 nan 8.250 nan 0.000 0.462 144 A N 0.715 123.392 122.820 -0.238 0.000 2.386 144 A HA 0.454 4.774 4.320 -0.000 0.000 0.311 144 A C 0.274 177.815 177.584 -0.071 0.000 1.068 144 A CA -0.414 51.576 52.037 -0.078 0.000 0.743 144 A CB 1.882 20.858 19.000 -0.040 0.000 1.258 144 A HN 0.312 nan 8.150 nan 0.000 0.429 145 Q N 0.078 119.860 119.800 -0.031 0.000 2.396 145 Q HA 0.076 4.416 4.340 -0.000 0.000 0.220 145 Q C -0.373 175.606 176.000 -0.034 0.000 0.900 145 Q CA 0.663 56.444 55.803 -0.038 0.000 0.925 145 Q CB 0.374 29.094 28.738 -0.030 0.000 1.065 145 Q HN 0.846 nan 8.270 nan 0.000 0.535 146 E N 0.852 121.056 120.200 0.006 0.000 2.156 146 E HA 0.407 4.757 4.350 -0.000 0.000 0.279 146 E C -0.953 175.639 176.600 -0.014 0.000 0.965 146 E CA -0.223 56.176 56.400 -0.003 0.000 0.789 146 E CB 1.931 31.753 29.700 0.202 0.000 1.098 146 E HN 0.123 nan 8.360 nan 0.000 0.397 147 I N 2.944 123.375 120.570 -0.232 0.000 2.509 147 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 147 I C -1.159 174.718 176.117 -0.401 0.000 1.020 147 I CA -0.951 60.261 61.300 -0.146 0.000 1.088 147 I CB 1.143 39.041 38.000 -0.171 0.000 1.267 147 I HN 0.470 nan 8.210 nan 0.000 0.430 148 Y N 5.869 126.256 120.300 0.145 0.000 2.326 148 Y HA 0.502 5.052 4.550 -0.000 0.000 0.329 148 Y C -0.075 175.912 175.900 0.146 0.000 0.973 148 Y CA -0.617 57.567 58.100 0.140 0.000 1.162 148 Y CB 1.601 40.164 38.460 0.171 0.000 1.147 148 Y HN 0.290 nan 8.280 nan 0.000 0.456 149 I N 4.613 125.292 120.570 0.182 0.000 2.331 149 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 149 I C -0.427 175.780 176.117 0.150 0.000 0.998 149 I CA -0.881 60.510 61.300 0.150 0.000 1.267 149 I CB 1.042 39.085 38.000 0.071 0.000 1.386 149 I HN 0.270 nan 8.210 nan 0.000 0.476 150 V N 6.357 126.355 119.914 0.141 0.000 2.509 150 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 150 V C 0.329 176.467 176.094 0.073 0.000 1.047 150 V CA -0.276 62.085 62.300 0.102 0.000 0.952 150 V CB 1.160 33.034 31.823 0.086 0.000 0.988 150 V HN 1.051 nan 8.190 nan 0.000 0.469 151 C N 2.365 121.697 119.300 0.054 0.000 3.311 151 C HA 1.021 5.481 4.460 -0.000 0.000 0.366 151 C C -0.169 174.835 174.990 0.023 0.000 1.694 151 C CA -0.097 58.948 59.018 0.045 0.000 1.244 151 C CB 1.386 29.159 27.740 0.055 0.000 2.038 151 C HN 1.112 nan 8.230 nan 0.000 0.436 152 S N -1.267 114.452 115.700 0.032 0.000 2.672 152 S HA 0.631 5.101 4.470 -0.000 0.000 0.271 152 S C 0.362 174.992 174.600 0.050 0.000 1.171 152 S CA 0.332 58.547 58.200 0.025 0.000 0.817 152 S CB 0.664 63.871 63.200 0.011 0.000 1.150 152 S HN 2.394 nan 8.310 nan 0.000 0.478 153 G N -0.087 108.748 108.800 0.058 0.000 3.061 153 G HA2 0.224 4.184 3.960 -0.000 0.000 0.208 153 G HA3 0.224 4.184 3.960 -0.000 0.000 0.208 153 G C 0.102 175.032 174.900 0.049 0.000 1.175 153 G CA -0.050 45.088 45.100 0.064 0.000 0.812 153 G HN 0.688 nan 8.290 nan 0.000 0.523 154 E N -0.533 119.693 120.200 0.044 0.000 2.313 154 E HA 0.259 4.609 4.350 -0.000 0.000 0.272 154 E C 1.263 177.891 176.600 0.047 0.000 1.038 154 E CA -0.719 55.704 56.400 0.038 0.000 0.863 154 E CB 1.361 31.080 29.700 0.032 0.000 1.060 154 E HN 0.063 nan 8.360 nan 0.000 0.402 155 M N 3.930 123.553 119.600 0.038 0.000 2.144 155 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 155 M C 1.695 178.037 176.300 0.071 0.000 1.067 155 M CA 1.906 57.232 55.300 0.043 0.000 1.095 155 M CB -0.156 32.452 32.600 0.015 0.000 1.365 155 M HN 0.709 nan 8.290 nan 0.000 0.406 156 M N -1.848 117.786 119.600 0.057 0.000 2.447 156 M HA 0.219 4.699 4.480 -0.000 0.000 0.264 156 M C 1.773 178.149 176.300 0.126 0.000 1.095 156 M CA 1.473 56.824 55.300 0.086 0.000 1.125 156 M CB -0.865 31.757 32.600 0.037 0.000 1.389 156 M HN 0.266 nan 8.290 nan 0.000 0.459 157 A N 1.161 124.034 122.820 0.088 0.000 2.016 157 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 157 A C 2.046 179.682 177.584 0.086 0.000 1.162 157 A CA 1.020 53.103 52.037 0.077 0.000 0.662 157 A CB -0.433 18.599 19.000 0.053 0.000 0.812 157 A HN 0.624 nan 8.150 nan 0.000 0.450 158 M N -2.664 116.996 119.600 0.099 0.000 2.325 158 M HA 0.034 4.514 4.480 -0.000 0.000 0.265 158 M C 2.146 178.510 176.300 0.107 0.000 1.094 158 M CA 1.119 56.472 55.300 0.089 0.000 1.161 158 M CB -0.468 32.182 32.600 0.083 0.000 1.358 158 M HN 0.493 nan 8.290 nan 0.000 0.446 159 Y N 1.736 122.049 120.300 0.021 0.000 2.181 159 Y HA -0.328 4.222 4.550 -0.000 0.000 0.284 159 Y C 2.272 178.185 175.900 0.021 0.000 1.179 159 Y CA 1.752 59.864 58.100 0.019 0.000 1.179 159 Y CB -0.353 38.117 38.460 0.016 0.000 0.973 159 Y HN 0.180 nan 8.280 nan 0.000 0.519 160 A N 0.216 123.077 122.820 0.067 0.000 1.843 160 A HA 0.035 4.355 4.320 -0.000 0.000 0.213 160 A C 2.476 180.041 177.584 -0.032 0.000 1.202 160 A CA 1.571 53.605 52.037 -0.005 0.000 0.607 160 A CB -1.582 17.462 19.000 0.073 0.000 0.847 160 A HN 0.584 nan 8.150 nan 0.000 0.445 161 A N 0.366 123.193 122.820 0.012 0.000 1.958 161 A HA -0.306 4.014 4.320 -0.000 0.000 0.221 161 A C 1.938 179.506 177.584 -0.028 0.000 1.178 161 A CA 2.524 54.567 52.037 0.011 0.000 0.642 161 A CB -0.875 18.145 19.000 0.033 0.000 0.816 161 A HN 0.695 nan 8.150 nan 0.000 0.453 162 N N -0.116 118.550 118.700 -0.058 0.000 2.148 162 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 162 N C 1.756 177.178 175.510 -0.147 0.000 1.031 162 N CA 1.628 54.625 53.050 -0.089 0.000 0.848 162 N CB -0.493 37.941 38.487 -0.089 0.000 1.005 162 N HN 0.615 nan 8.380 nan 0.000 0.427 163 N N 0.268 118.814 118.700 -0.256 0.000 2.037 163 N HA -0.200 4.540 4.740 -0.000 0.000 0.196 163 N C 1.759 177.189 175.510 -0.133 0.000 1.034 163 N CA 1.727 54.609 53.050 -0.280 0.000 0.861 163 N CB -0.197 38.054 38.487 -0.394 0.000 1.039 163 N HN 0.323 nan 8.380 nan 0.000 0.427 164 I N 1.041 121.559 120.570 -0.087 0.000 2.142 164 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 164 I C 2.474 178.545 176.117 -0.077 0.000 1.078 164 I CA 1.413 62.682 61.300 -0.052 0.000 1.343 164 I CB -0.523 37.469 38.000 -0.013 0.000 1.046 164 I HN 0.247 nan 8.210 nan 0.000 0.405 165 S N 0.740 116.395 115.700 -0.076 0.000 2.420 165 S HA -0.285 4.185 4.470 -0.000 0.000 0.237 165 S C 1.884 176.446 174.600 -0.064 0.000 1.023 165 S CA 1.568 59.724 58.200 -0.075 0.000 0.991 165 S CB -0.499 62.666 63.200 -0.059 0.000 0.792 165 S HN 0.437 nan 8.310 nan 0.000 0.488 166 K N 1.798 122.158 120.400 -0.067 0.000 2.002 166 K HA -0.051 4.269 4.320 -0.000 0.000 0.209 166 K C 2.234 178.809 176.600 -0.042 0.000 1.048 166 K CA 1.369 57.621 56.287 -0.059 0.000 0.930 166 K CB -0.817 31.639 32.500 -0.074 0.000 0.714 166 K HN 0.431 nan 8.250 nan 0.000 0.438 167 G N 0.631 109.413 108.800 -0.031 0.000 2.708 167 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.210 167 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.210 167 G C 1.268 176.204 174.900 0.061 0.000 1.141 167 G CA 0.278 45.386 45.100 0.012 0.000 0.788 167 G HN 0.273 nan 8.290 nan 0.000 0.531 168 I N -0.541 120.034 120.570 0.008 0.000 2.429 168 I HA -0.024 4.146 4.170 -0.000 0.000 0.247 168 I C 2.571 178.702 176.117 0.023 0.000 1.099 168 I CA 0.111 61.424 61.300 0.022 0.000 1.422 168 I CB -0.097 37.857 38.000 -0.075 0.000 1.112 168 I HN 0.036 nan 8.210 nan 0.000 0.430 169 V N 2.083 121.984 119.914 -0.022 0.000 2.636 169 V HA -0.320 3.800 4.120 -0.000 0.000 0.258 169 V C 2.476 178.539 176.094 -0.051 0.000 1.092 169 V CA 1.874 64.153 62.300 -0.034 0.000 1.110 169 V CB -0.571 31.227 31.823 -0.041 0.000 0.685 169 V HN 0.354 nan 8.190 nan 0.000 0.481 170 K N -0.785 119.564 120.400 -0.084 0.000 2.001 170 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 170 K C 1.967 178.425 176.600 -0.237 0.000 1.048 170 K CA 1.971 58.136 56.287 -0.204 0.000 0.932 170 K CB -0.666 31.625 32.500 -0.348 0.000 0.715 170 K HN 0.567 nan 8.250 nan 0.000 0.437 171 Y N 1.114 121.380 120.300 -0.056 0.000 2.395 171 Y HA -0.008 4.542 4.550 -0.000 0.000 0.293 171 Y C 2.495 178.359 175.900 -0.061 0.000 1.123 171 Y CA 0.733 58.799 58.100 -0.058 0.000 1.227 171 Y CB -0.504 37.913 38.460 -0.071 0.000 1.012 171 Y HN 0.092 nan 8.280 nan 0.000 0.552 172 A N 0.475 123.337 122.820 0.071 0.000 1.855 172 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 172 A C 2.093 179.674 177.584 -0.005 0.000 1.191 172 A CA 1.849 53.895 52.037 0.015 0.000 0.613 172 A CB -0.726 18.267 19.000 -0.011 0.000 0.829 172 A HN 0.361 nan 8.150 nan 0.000 0.442 173 N N 0.589 119.276 118.700 -0.022 0.000 2.043 173 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 173 N C 2.090 177.584 175.510 -0.027 0.000 1.037 173 N CA 2.189 55.221 53.050 -0.030 0.000 0.851 173 N CB -0.461 38.000 38.487 -0.044 0.000 1.027 173 N HN 0.619 nan 8.380 nan 0.000 0.422 174 S N -1.297 114.384 115.700 -0.032 0.000 2.446 174 S HA 0.195 4.665 4.470 -0.000 0.000 0.225 174 S C 1.164 175.762 174.600 -0.004 0.000 1.016 174 S CA 0.503 58.688 58.200 -0.025 0.000 0.943 174 S CB -0.095 63.079 63.200 -0.044 0.000 0.786 174 S HN 0.325 nan 8.310 nan 0.000 0.508 175 G N 0.823 109.631 108.800 0.013 0.000 3.107 175 G HA2 0.490 4.450 3.960 -0.000 0.000 0.232 175 G HA3 0.490 4.450 3.960 -0.000 0.000 0.232 175 G C 0.520 175.422 174.900 0.002 0.000 1.339 175 G CA 0.078 45.189 45.100 0.018 0.000 1.033 175 G HN 0.410 nan 8.290 nan 0.000 0.567 176 S N -1.789 113.908 115.700 -0.006 0.000 2.512 176 S HA 0.161 4.631 4.470 -0.000 0.000 0.216 176 S C 1.025 175.609 174.600 -0.026 0.000 1.006 176 S CA 0.263 58.452 58.200 -0.017 0.000 0.915 176 S CB 0.123 63.309 63.200 -0.023 0.000 0.824 176 S HN 0.675 nan 8.310 nan 0.000 0.497 177 V N 3.645 123.542 119.914 -0.028 0.000 2.720 177 V HA 0.272 4.392 4.120 -0.000 0.000 0.307 177 V C -0.391 175.670 176.094 -0.054 0.000 1.071 177 V CA 0.378 62.648 62.300 -0.050 0.000 1.199 177 V CB 0.143 31.925 31.823 -0.067 0.000 0.900 177 V HN 0.487 nan 8.190 nan 0.000 0.494 178 R N 5.154 125.607 120.500 -0.079 0.000 2.725 178 R HA 0.427 4.767 4.340 -0.000 0.000 0.277 178 R C -0.959 175.251 176.300 -0.149 0.000 0.987 178 R CA -0.969 55.076 56.100 -0.091 0.000 0.901 178 R CB 1.845 32.103 30.300 -0.070 0.000 1.207 178 R HN 0.752 nan 8.270 nan 0.000 0.463 179 L N 1.461 122.597 121.223 -0.146 0.000 2.410 179 L HA 0.154 4.494 4.340 -0.000 0.000 0.273 179 L C 1.240 177.956 176.870 -0.257 0.000 1.152 179 L CA 0.452 55.173 54.840 -0.198 0.000 0.855 179 L CB 0.950 42.934 42.059 -0.126 0.000 1.129 179 L HN 0.921 nan 8.230 nan 0.000 0.463 180 G N 2.739 111.225 108.800 -0.524 0.000 2.459 180 G HA2 0.433 4.393 3.960 -0.000 0.000 0.213 180 G HA3 0.433 4.393 3.960 -0.000 0.000 0.213 180 G C 0.457 175.251 174.900 -0.176 0.000 1.155 180 G CA 0.662 45.419 45.100 -0.572 0.000 0.811 180 G HN 0.956 nan 8.290 nan 0.000 0.534 181 G N -1.386 107.337 108.800 -0.128 0.000 2.336 181 G HA2 0.383 4.343 3.960 -0.000 0.000 0.300 181 G HA3 0.383 4.343 3.960 -0.000 0.000 0.300 181 G C -1.587 173.408 174.900 0.159 0.000 1.375 181 G CA -0.993 44.163 45.100 0.094 0.000 0.885 181 G HN 0.300 nan 8.290 nan 0.000 0.599 182 L N -0.323 120.991 121.223 0.152 0.000 2.387 182 L HA 0.760 5.100 4.340 -0.000 0.000 0.266 182 L C 0.273 177.250 176.870 0.179 0.000 1.059 182 L CA -0.811 54.120 54.840 0.151 0.000 0.801 182 L CB 1.539 43.659 42.059 0.101 0.000 1.223 182 L HN 0.462 nan 8.230 nan 0.000 0.456 183 I N 1.153 121.814 120.570 0.152 0.000 2.476 183 I HA 0.189 4.359 4.170 -0.000 0.000 0.281 183 I C -0.949 175.199 176.117 0.053 0.000 1.040 183 I CA -0.336 61.039 61.300 0.126 0.000 1.094 183 I CB 1.642 39.727 38.000 0.141 0.000 1.219 183 I HN 0.525 nan 8.210 nan 0.000 0.450 184 C N 6.365 125.666 119.300 0.001 0.000 2.303 184 C HA 0.437 4.897 4.460 -0.000 0.000 0.341 184 C C 0.211 175.025 174.990 -0.294 0.000 1.244 184 C CA -0.365 58.593 59.018 -0.098 0.000 1.765 184 C CB -0.474 27.247 27.740 -0.031 0.000 2.379 184 C HN 0.804 nan 8.230 nan 0.000 0.530 185 N N 4.124 122.694 118.700 -0.216 0.000 2.424 185 N HA 0.212 4.952 4.740 -0.000 0.000 0.271 185 N C -0.377 174.962 175.510 -0.284 0.000 0.985 185 N CA 0.132 53.038 53.050 -0.242 0.000 0.921 185 N CB 1.533 39.977 38.487 -0.072 0.000 1.149 185 N HN 0.684 nan 8.380 nan 0.000 0.492 186 S N 2.166 117.604 115.700 -0.437 0.000 2.784 186 S HA -0.087 4.383 4.470 -0.000 0.000 0.322 186 S C 0.945 175.486 174.600 -0.099 0.000 1.234 186 S CA 0.209 58.235 58.200 -0.290 0.000 1.064 186 S CB 0.015 63.080 63.200 -0.224 0.000 0.787 186 S HN 0.650 nan 8.310 nan 0.000 0.506 187 R N 3.676 124.156 120.500 -0.033 0.000 2.543 187 R HA 0.212 4.552 4.340 -0.000 0.000 0.323 187 R C -0.024 176.291 176.300 0.026 0.000 1.002 187 R CA 0.019 56.118 56.100 -0.001 0.000 1.106 187 R CB -0.546 29.758 30.300 0.006 0.000 1.280 187 R HN 0.793 nan 8.270 nan 0.000 0.549 188 N N 0.433 119.163 118.700 0.049 0.000 2.568 188 N HA -0.182 4.558 4.740 -0.000 0.000 0.277 188 N C -1.496 174.045 175.510 0.051 0.000 1.200 188 N CA 1.334 54.419 53.050 0.058 0.000 0.702 188 N CB -0.893 37.615 38.487 0.035 0.000 0.889 188 N HN 0.478 nan 8.380 nan 0.000 0.546 189 T N -1.234 113.360 114.554 0.066 0.000 2.916 189 T HA 0.571 4.921 4.350 -0.000 0.000 0.292 189 T C -0.649 174.074 174.700 0.038 0.000 1.064 189 T CA -1.044 61.084 62.100 0.047 0.000 1.011 189 T CB 1.531 70.429 68.868 0.050 0.000 1.152 189 T HN 0.091 nan 8.240 nan 0.000 0.510 190 D N 1.268 121.681 120.400 0.023 0.000 2.351 190 D HA 0.298 4.938 4.640 -0.000 0.000 0.251 190 D C 0.232 176.536 176.300 0.007 0.000 1.137 190 D CA 0.051 54.056 54.000 0.010 0.000 0.879 190 D CB 0.493 41.296 40.800 0.005 0.000 1.181 190 D HN 0.648 nan 8.370 nan 0.000 0.448 191 R N 1.541 122.035 120.500 -0.010 0.000 3.076 191 R HA -0.198 4.142 4.340 -0.000 0.000 0.261 191 R C 0.773 177.075 176.300 0.003 0.000 0.930 191 R CA 0.525 56.614 56.100 -0.018 0.000 0.649 191 R CB -1.518 28.777 30.300 -0.007 0.000 1.350 191 R HN 0.689 nan 8.270 nan 0.000 0.453 192 E N -0.054 120.149 120.200 0.004 0.000 2.290 192 E HA -0.107 4.243 4.350 -0.000 0.000 0.197 192 E C 1.255 177.911 176.600 0.093 0.000 0.948 192 E CA 0.484 56.944 56.400 0.100 0.000 0.895 192 E CB 0.045 29.877 29.700 0.219 0.000 0.865 192 E HN 0.509 nan 8.360 nan 0.000 0.486 193 D N 1.672 121.973 120.400 -0.165 0.000 2.149 193 D HA -0.240 4.399 4.640 -0.000 0.000 0.201 193 D C 1.792 178.042 176.300 -0.084 0.000 0.972 193 D CA 1.182 55.005 54.000 -0.295 0.000 0.835 193 D CB 0.095 40.558 40.800 -0.561 0.000 0.966 193 D HN 0.408 nan 8.370 nan 0.000 0.476 194 E N -0.328 119.836 120.200 -0.061 0.000 2.030 194 E HA -0.110 4.240 4.350 -0.000 0.000 0.189 194 E C 2.428 179.035 176.600 0.011 0.000 0.974 194 E CA 0.028 56.414 56.400 -0.023 0.000 0.807 194 E CB -0.202 29.480 29.700 -0.029 0.000 0.771 194 E HN 0.128 nan 8.360 nan 0.000 0.451 195 L N 1.674 122.909 121.223 0.020 0.000 2.085 195 L HA -0.265 4.075 4.340 -0.000 0.000 0.218 195 L C 2.093 178.990 176.870 0.046 0.000 1.080 195 L CA 1.716 56.577 54.840 0.033 0.000 0.776 195 L CB -0.488 41.595 42.059 0.040 0.000 0.891 195 L HN 0.337 nan 8.230 nan 0.000 0.437 196 I N -0.876 119.732 120.570 0.064 0.000 2.202 196 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 196 I C 2.594 178.748 176.117 0.062 0.000 1.091 196 I CA 1.524 62.868 61.300 0.075 0.000 1.368 196 I CB -0.880 37.187 38.000 0.111 0.000 1.058 196 I HN 0.278 nan 8.210 nan 0.000 0.410 197 I N 1.307 121.911 120.570 0.056 0.000 2.248 197 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 197 I C 2.820 178.958 176.117 0.035 0.000 1.107 197 I CA 1.342 62.669 61.300 0.045 0.000 1.373 197 I CB -0.444 37.574 38.000 0.031 0.000 1.055 197 I HN 0.158 nan 8.210 nan 0.000 0.418 198 A N 0.844 123.682 122.820 0.030 0.000 1.858 198 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 198 A C 2.331 179.931 177.584 0.027 0.000 1.190 198 A CA 1.736 53.788 52.037 0.025 0.000 0.617 198 A CB -0.938 18.076 19.000 0.022 0.000 0.827 198 A HN 0.421 nan 8.150 nan 0.000 0.443 199 L N -0.507 120.736 121.223 0.033 0.000 2.083 199 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 199 L C 2.702 179.590 176.870 0.030 0.000 1.083 199 L CA 1.768 56.627 54.840 0.032 0.000 0.752 199 L CB -0.356 41.726 42.059 0.039 0.000 0.899 199 L HN 0.372 nan 8.230 nan 0.000 0.433 200 A N -0.264 122.578 122.820 0.036 0.000 1.978 200 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 200 A C 1.956 179.556 177.584 0.028 0.000 1.170 200 A CA 2.211 54.270 52.037 0.037 0.000 0.636 200 A CB -0.730 18.300 19.000 0.050 0.000 0.810 200 A HN 0.606 nan 8.150 nan 0.000 0.448 201 N N -0.518 118.197 118.700 0.025 0.000 2.220 201 N HA -0.020 4.720 4.740 -0.000 0.000 0.182 201 N C 1.492 177.011 175.510 0.014 0.000 1.023 201 N CA 1.218 54.280 53.050 0.019 0.000 0.856 201 N CB -0.293 38.205 38.487 0.018 0.000 0.997 201 N HN 0.462 nan 8.380 nan 0.000 0.429 202 K N -0.140 120.269 120.400 0.014 0.000 2.519 202 K HA 0.001 4.321 4.320 -0.000 0.000 0.196 202 K C 0.728 177.332 176.600 0.006 0.000 1.041 202 K CA 0.423 56.716 56.287 0.011 0.000 0.954 202 K CB 0.103 32.611 32.500 0.014 0.000 0.774 202 K HN 0.046 nan 8.250 nan 0.000 0.480 203 L N -1.545 119.682 121.223 0.006 0.000 2.425 203 L HA 0.189 4.529 4.340 -0.000 0.000 0.215 203 L C 1.153 178.021 176.870 -0.004 0.000 1.065 203 L CA 1.193 56.033 54.840 -0.001 0.000 0.842 203 L CB 0.691 42.750 42.059 -0.000 0.000 1.033 203 L HN 0.297 nan 8.230 nan 0.000 0.474 204 G N -1.246 107.555 108.800 0.002 0.000 2.143 204 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.175 204 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.175 204 G C 0.466 175.367 174.900 0.002 0.000 1.004 204 G CA 0.352 45.453 45.100 0.001 0.000 0.671 204 G HN 0.384 nan 8.290 nan 0.000 0.512 205 T N -0.818 113.741 114.554 0.008 0.000 2.644 205 T HA 0.753 5.103 4.350 -0.000 0.000 0.253 205 T C -0.156 174.564 174.700 0.033 0.000 0.910 205 T CA 0.722 62.830 62.100 0.014 0.000 1.066 205 T CB 1.373 70.243 68.868 0.005 0.000 1.484 205 T HN 0.882 nan 8.240 nan 0.000 0.560 206 Q N 0.185 120.016 119.800 0.052 0.000 2.484 206 Q HA 0.579 4.919 4.340 -0.000 0.000 0.285 206 Q C -1.090 174.965 176.000 0.093 0.000 1.097 206 Q CA -1.005 54.840 55.803 0.070 0.000 0.802 206 Q CB 1.881 30.668 28.738 0.081 0.000 1.444 206 Q HN 0.643 nan 8.270 nan 0.000 0.429 207 M N 3.510 123.169 119.600 0.097 0.000 2.365 207 M HA 0.245 4.725 4.480 -0.000 0.000 0.350 207 M C 0.054 176.441 176.300 0.145 0.000 1.274 207 M CA -0.258 55.112 55.300 0.118 0.000 1.252 207 M CB 0.220 32.885 32.600 0.108 0.000 1.297 207 M HN 0.938 nan 8.290 nan 0.000 0.438 208 I N 2.189 122.866 120.570 0.179 0.000 2.143 208 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 208 I C 0.631 176.895 176.117 0.244 0.000 1.068 208 I CA 1.677 63.099 61.300 0.204 0.000 1.326 208 I CB -0.071 38.071 38.000 0.236 0.000 1.028 208 I HN 0.742 nan 8.210 nan 0.000 0.412 209 H N -2.204 116.931 119.070 0.108 0.000 3.037 209 H HA 0.311 4.867 4.556 -0.000 0.000 0.336 209 H C -1.483 173.931 175.328 0.143 0.000 1.323 209 H CA -0.951 55.161 56.048 0.107 0.000 1.159 209 H CB 1.306 31.107 29.762 0.064 0.000 1.882 209 H HN -0.087 nan 8.280 nan 0.000 0.535 210 F N 4.163 123.662 119.950 -0.752 0.000 2.426 210 F HA 0.583 5.110 4.527 -0.000 0.000 0.348 210 F C -1.390 174.028 175.800 -0.637 0.000 1.124 210 F CA -0.586 57.115 58.000 -0.498 0.000 1.008 210 F CB 0.962 39.791 39.000 -0.284 0.000 1.139 210 F HN 0.332 nan 8.300 nan 0.000 0.452 211 V N 8.542 127.964 119.914 -0.821 0.000 2.347 211 V HA 0.350 4.470 4.120 -0.000 0.000 0.280 211 V C -2.101 173.618 176.094 -0.625 0.000 1.021 211 V CA -1.983 59.996 62.300 -0.535 0.000 0.847 211 V CB 1.099 32.761 31.823 -0.267 0.000 0.990 211 V HN 0.655 nan 8.190 nan 0.000 0.444 212 P HA 0.130 nan 4.420 nan 0.000 0.269 212 P C -0.353 176.865 177.300 -0.137 0.000 1.217 212 P CA -0.286 62.735 63.100 -0.131 0.000 0.783 212 P CB 0.511 32.194 31.700 -0.029 0.000 0.898 213 R N 2.161 122.625 120.500 -0.059 0.000 2.391 213 R HA 0.210 4.550 4.340 -0.000 0.000 0.310 213 R C -0.903 175.385 176.300 -0.020 0.000 1.174 213 R CA -0.153 55.921 56.100 -0.042 0.000 1.118 213 R CB -0.494 29.794 30.300 -0.020 0.000 1.134 213 R HN 0.465 nan 8.270 nan 0.000 0.524 214 D N 1.095 121.479 120.400 -0.026 0.000 2.233 214 D HA 0.151 4.791 4.640 -0.000 0.000 0.240 214 D C 0.502 176.812 176.300 0.017 0.000 1.074 214 D CA -0.469 53.528 54.000 -0.006 0.000 0.838 214 D CB 1.163 41.952 40.800 -0.019 0.000 1.124 214 D HN 0.369 nan 8.370 nan 0.000 0.475 215 N N 2.325 121.039 118.700 0.022 0.000 2.571 215 N HA -0.076 4.664 4.740 -0.000 0.000 0.189 215 N C 1.365 176.902 175.510 0.045 0.000 1.154 215 N CA 0.172 53.238 53.050 0.026 0.000 0.907 215 N CB 0.332 38.832 38.487 0.021 0.000 0.977 215 N HN 0.274 nan 8.380 nan 0.000 0.449 216 V N 0.305 120.262 119.914 0.071 0.000 2.490 216 V HA -0.155 3.964 4.120 -0.000 0.000 0.250 216 V C 2.309 178.458 176.094 0.091 0.000 1.061 216 V CA 1.056 63.435 62.300 0.131 0.000 1.064 216 V CB -0.469 31.445 31.823 0.152 0.000 0.670 216 V HN 0.092 nan 8.190 nan 0.000 0.461 217 V N -0.508 119.446 119.914 0.067 0.000 2.759 217 V HA -0.244 3.876 4.120 -0.000 0.000 0.256 217 V C 2.366 178.436 176.094 -0.040 0.000 1.080 217 V CA 1.577 63.897 62.300 0.033 0.000 1.101 217 V CB -0.644 31.228 31.823 0.081 0.000 0.698 217 V HN 0.525 nan 8.190 nan 0.000 0.477 218 Q N -0.522 119.258 119.800 -0.034 0.000 2.163 218 Q HA 0.015 4.355 4.340 -0.000 0.000 0.198 218 Q C 2.486 178.418 176.000 -0.114 0.000 0.954 218 Q CA 0.872 56.640 55.803 -0.059 0.000 0.851 218 Q CB -0.176 28.544 28.738 -0.030 0.000 0.928 218 Q HN 0.452 nan 8.270 nan 0.000 0.459 219 R N 0.049 120.480 120.500 -0.116 0.000 2.096 219 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 219 R C 1.984 177.902 176.300 -0.637 0.000 1.127 219 R CA 1.381 57.349 56.100 -0.219 0.000 0.968 219 R CB -0.488 29.830 30.300 0.029 0.000 0.861 219 R HN 0.266 nan 8.270 nan 0.000 0.440 220 A N 1.150 123.605 122.820 -0.608 0.000 1.855 220 A HA -0.142 4.178 4.320 -0.000 0.000 0.213 220 A C 2.139 179.520 177.584 -0.338 0.000 1.195 220 A CA 1.084 52.735 52.037 -0.643 0.000 0.610 220 A CB -0.383 18.430 19.000 -0.312 0.000 0.837 220 A HN 0.390 nan 8.150 nan 0.000 0.444 221 E N 0.155 120.228 120.200 -0.210 0.000 2.049 221 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 221 E C 1.785 178.304 176.600 -0.136 0.000 1.007 221 E CA 1.751 58.067 56.400 -0.140 0.000 0.809 221 E CB -0.288 29.355 29.700 -0.095 0.000 0.749 221 E HN 0.621 nan 8.360 nan 0.000 0.450 222 I N 0.284 120.770 120.570 -0.141 0.000 2.614 222 I HA -0.149 4.021 4.170 -0.000 0.000 0.258 222 I C 2.672 178.709 176.117 -0.134 0.000 1.189 222 I CA 0.618 61.849 61.300 -0.115 0.000 1.462 222 I CB -0.214 37.731 38.000 -0.091 0.000 1.092 222 I HN 0.079 nan 8.210 nan 0.000 0.442 223 R N 1.578 121.953 120.500 -0.208 0.000 2.317 223 R HA 0.098 4.438 4.340 -0.000 0.000 0.208 223 R C 0.067 176.262 176.300 -0.175 0.000 0.914 223 R CA 0.062 56.041 56.100 -0.201 0.000 1.060 223 R CB 0.159 30.274 30.300 -0.308 0.000 1.015 223 R HN 0.183 nan 8.270 nan 0.000 0.498 224 R N 0.185 120.597 120.500 -0.146 0.000 3.305 224 R HA -0.137 4.203 4.340 -0.000 0.000 0.268 224 R C -0.927 175.345 176.300 -0.047 0.000 1.087 224 R CA 1.151 57.197 56.100 -0.090 0.000 0.725 224 R CB -2.071 28.178 30.300 -0.085 0.000 1.233 224 R HN 0.288 nan 8.270 nan 0.000 0.416 225 M N -3.038 116.516 119.600 -0.076 0.000 2.895 225 M HA 0.340 4.820 4.480 -0.000 0.000 0.271 225 M C 0.161 176.401 176.300 -0.101 0.000 1.174 225 M CA -1.090 54.201 55.300 -0.016 0.000 0.816 225 M CB 1.397 33.993 32.600 -0.007 0.000 1.647 225 M HN 0.058 nan 8.290 nan 0.000 0.506 226 T N -1.404 113.082 114.554 -0.114 0.000 2.788 226 T HA 0.462 4.812 4.350 -0.000 0.000 0.280 226 T C 0.901 175.560 174.700 -0.068 0.000 0.984 226 T CA -0.702 61.307 62.100 -0.152 0.000 0.972 226 T CB 1.084 69.810 68.868 -0.237 0.000 1.039 226 T HN 0.465 nan 8.240 nan 0.000 0.530 227 V N 0.646 120.543 119.914 -0.030 0.000 2.719 227 V HA -0.028 4.092 4.120 -0.000 0.000 0.252 227 V C 2.505 178.654 176.094 0.092 0.000 1.065 227 V CA 0.961 63.334 62.300 0.122 0.000 1.086 227 V CB -0.823 31.136 31.823 0.226 0.000 0.700 227 V HN 0.752 nan 8.190 nan 0.000 0.467 228 I N 0.296 120.859 120.570 -0.012 0.000 2.493 228 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 228 I C 2.431 178.507 176.117 -0.069 0.000 1.160 228 I CA 1.730 63.011 61.300 -0.032 0.000 1.445 228 I CB -0.351 37.606 38.000 -0.072 0.000 1.086 228 I HN 0.480 nan 8.210 nan 0.000 0.433 229 E N 0.235 120.336 120.200 -0.165 0.000 2.251 229 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 229 E C 2.204 178.826 176.600 0.036 0.000 0.964 229 E CA 0.167 56.484 56.400 -0.137 0.000 0.868 229 E CB 0.062 29.528 29.700 -0.391 0.000 0.828 229 E HN 0.355 nan 8.360 nan 0.000 0.481 230 Y N 1.523 121.774 120.300 -0.081 0.000 2.109 230 Y HA -0.056 4.494 4.550 -0.000 0.000 0.285 230 Y C 0.335 176.222 175.900 -0.021 0.000 1.131 230 Y CA 1.862 59.936 58.100 -0.044 0.000 1.121 230 Y CB 0.221 38.655 38.460 -0.044 0.000 0.987 230 Y HN -0.078 nan 8.280 nan 0.000 0.495 231 D N -0.752 119.595 120.400 -0.087 0.000 2.400 231 D HA 0.273 4.913 4.640 -0.000 0.000 0.272 231 D C -2.244 174.034 176.300 -0.038 0.000 1.220 231 D CA -1.816 52.079 54.000 -0.174 0.000 0.897 231 D CB 1.124 41.793 40.800 -0.218 0.000 1.134 231 D HN -0.056 nan 8.370 nan 0.000 0.507 232 P HA -0.196 nan 4.420 nan 0.000 0.218 232 P C 0.458 177.763 177.300 0.008 0.000 1.147 232 P CA 1.327 64.432 63.100 0.008 0.000 0.827 232 P CB 0.252 31.960 31.700 0.013 0.000 0.778 233 K N -2.240 118.155 120.400 -0.009 0.000 2.374 233 K HA 0.325 4.645 4.320 -0.000 0.000 0.202 233 K C 0.814 177.410 176.600 -0.006 0.000 1.040 233 K CA -0.284 56.000 56.287 -0.005 0.000 1.085 233 K CB 0.444 32.938 32.500 -0.011 0.000 0.873 233 K HN 0.035 nan 8.250 nan 0.000 0.539 234 A N 1.847 124.663 122.820 -0.007 0.000 2.567 234 A HA -0.121 4.199 4.320 -0.000 0.000 0.236 234 A C 1.329 178.915 177.584 0.003 0.000 1.088 234 A CA 0.402 52.439 52.037 -0.001 0.000 0.776 234 A CB 0.259 19.270 19.000 0.018 0.000 1.033 234 A HN 0.165 nan 8.150 nan 0.000 0.513 235 K N -0.112 120.287 120.400 -0.001 0.000 2.009 235 K HA -0.201 4.118 4.320 -0.000 0.000 0.210 235 K C 1.969 178.554 176.600 -0.025 0.000 1.049 235 K CA 2.418 58.700 56.287 -0.008 0.000 0.929 235 K CB -0.192 32.304 32.500 -0.006 0.000 0.714 235 K HN 0.773 nan 8.250 nan 0.000 0.440 236 Q N -1.141 118.634 119.800 -0.043 0.000 2.466 236 Q HA 0.124 4.463 4.340 -0.000 0.000 0.210 236 Q C 1.026 176.978 176.000 -0.080 0.000 0.961 236 Q CA 0.554 56.277 55.803 -0.133 0.000 0.953 236 Q CB 0.144 28.773 28.738 -0.180 0.000 1.011 236 Q HN 0.416 nan 8.270 nan 0.000 0.516 237 A N -0.094 122.742 122.820 0.027 0.000 2.030 237 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 237 A C 1.430 179.053 177.584 0.065 0.000 1.164 237 A CA 0.947 53.043 52.037 0.100 0.000 0.697 237 A CB 0.126 19.169 19.000 0.071 0.000 0.827 237 A HN 0.399 nan 8.150 nan 0.000 0.457 238 D N -0.167 120.243 120.400 0.017 0.000 2.249 238 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 238 D C 1.510 177.801 176.300 -0.015 0.000 0.962 238 D CA 0.577 54.580 54.000 0.005 0.000 0.860 238 D CB -0.071 40.732 40.800 0.004 0.000 0.955 238 D HN 0.370 nan 8.370 nan 0.000 0.505 239 E N 0.621 120.798 120.200 -0.038 0.000 2.051 239 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 239 E C 2.049 178.607 176.600 -0.071 0.000 0.991 239 E CA 0.784 57.168 56.400 -0.027 0.000 0.799 239 E CB -0.420 29.219 29.700 -0.101 0.000 0.748 239 E HN 0.410 nan 8.360 nan 0.000 0.449 240 Y N 1.085 121.375 120.300 -0.017 0.000 2.333 240 Y HA -0.078 4.472 4.550 -0.000 0.000 0.290 240 Y C 2.399 178.221 175.900 -0.130 0.000 1.144 240 Y CA 0.773 58.830 58.100 -0.072 0.000 1.228 240 Y CB -0.248 38.175 38.460 -0.063 0.000 0.985 240 Y HN -0.006 nan 8.280 nan 0.000 0.542 241 R N -0.600 119.923 120.500 0.037 0.000 2.115 241 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 241 R C 2.442 178.679 176.300 -0.105 0.000 1.100 241 R CA 0.864 56.947 56.100 -0.029 0.000 0.980 241 R CB -0.469 29.824 30.300 -0.012 0.000 0.875 241 R HN 0.299 nan 8.270 nan 0.000 0.445 242 A N 1.758 124.470 122.820 -0.180 0.000 1.835 242 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 242 A C 2.124 179.476 177.584 -0.385 0.000 1.199 242 A CA 1.179 53.033 52.037 -0.305 0.000 0.615 242 A CB -0.755 17.960 19.000 -0.475 0.000 0.838 242 A HN 0.234 nan 8.150 nan 0.000 0.444 243 L N -0.127 120.760 121.223 -0.561 0.000 2.010 243 L HA -0.258 4.082 4.340 -0.000 0.000 0.219 243 L C 2.718 179.470 176.870 -0.197 0.000 1.077 243 L CA 2.700 57.349 54.840 -0.318 0.000 0.773 243 L CB -0.790 41.220 42.059 -0.081 0.000 0.892 243 L HN 0.419 nan 8.230 nan 0.000 0.436 244 A N -0.553 122.159 122.820 -0.180 0.000 1.865 244 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 244 A C 2.338 179.829 177.584 -0.154 0.000 1.191 244 A CA 2.121 54.042 52.037 -0.193 0.000 0.623 244 A CB -0.631 18.265 19.000 -0.173 0.000 0.826 244 A HN 0.559 nan 8.150 nan 0.000 0.444 245 R N -0.019 120.410 120.500 -0.118 0.000 2.097 245 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 245 R C 2.254 178.524 176.300 -0.050 0.000 1.135 245 R CA 1.691 57.748 56.100 -0.070 0.000 0.934 245 R CB -0.460 29.805 30.300 -0.058 0.000 0.846 245 R HN 0.483 nan 8.270 nan 0.000 0.431 246 K N 0.591 120.953 120.400 -0.064 0.000 2.044 246 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 246 K C 2.236 178.838 176.600 0.003 0.000 1.049 246 K CA 1.650 57.928 56.287 -0.014 0.000 0.927 246 K CB -0.695 31.802 32.500 -0.005 0.000 0.713 246 K HN 0.082 nan 8.250 nan 0.000 0.443 247 V N 1.836 121.712 119.914 -0.064 0.000 2.287 247 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 247 V C 2.629 178.741 176.094 0.029 0.000 1.053 247 V CA 1.656 63.899 62.300 -0.096 0.000 1.027 247 V CB -0.555 31.111 31.823 -0.263 0.000 0.646 247 V HN 0.043 nan 8.190 nan 0.000 0.447 248 V N 0.340 120.260 119.914 0.010 0.000 2.252 248 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 248 V C 2.105 178.289 176.094 0.150 0.000 1.056 248 V CA 2.448 64.826 62.300 0.129 0.000 1.022 248 V CB -0.714 31.159 31.823 0.083 0.000 0.641 248 V HN 0.554 nan 8.190 nan 0.000 0.445 249 D N -0.601 119.856 120.400 0.095 0.000 2.347 249 D HA 0.019 4.659 4.640 -0.000 0.000 0.213 249 D C 0.946 177.305 176.300 0.099 0.000 0.985 249 D CA 0.115 54.168 54.000 0.089 0.000 0.879 249 D CB -0.614 40.224 40.800 0.062 0.000 0.919 249 D HN 0.547 nan 8.370 nan 0.000 0.526 250 N N 1.199 119.970 118.700 0.120 0.000 2.356 250 N HA -0.092 4.648 4.740 -0.000 0.000 0.252 250 N C 0.444 176.036 175.510 0.137 0.000 1.241 250 N CA 0.569 53.705 53.050 0.144 0.000 0.861 250 N CB 0.367 38.983 38.487 0.215 0.000 1.075 250 N HN -0.086 nan 8.380 nan 0.000 0.461 251 K N 2.498 122.963 120.400 0.109 0.000 2.562 251 K HA 0.135 4.455 4.320 -0.000 0.000 0.201 251 K C -0.929 175.713 176.600 0.069 0.000 1.131 251 K CA -0.462 55.876 56.287 0.085 0.000 1.059 251 K CB 0.437 32.975 32.500 0.063 0.000 0.913 251 K HN 0.298 nan 8.250 nan 0.000 0.563 252 L N 2.364 123.635 121.223 0.079 0.000 2.264 252 L HA 0.403 4.743 4.340 -0.000 0.000 0.287 252 L C -1.284 175.604 176.870 0.030 0.000 1.039 252 L CA -0.505 54.367 54.840 0.054 0.000 0.829 252 L CB 0.451 42.546 42.059 0.060 0.000 1.211 252 L HN 0.071 nan 8.230 nan 0.000 0.427 253 L N 6.975 128.200 121.223 0.004 0.000 2.406 253 L HA 0.677 5.017 4.340 -0.000 0.000 0.270 253 L C -0.260 176.590 176.870 -0.033 0.000 0.982 253 L CA -0.753 54.065 54.840 -0.036 0.000 0.843 253 L CB 1.628 43.666 42.059 -0.035 0.000 1.225 253 L HN 0.468 nan 8.230 nan 0.000 0.412 254 V N 0.424 120.313 119.914 -0.042 0.000 3.204 254 V HA 0.602 4.722 4.120 -0.000 0.000 0.316 254 V C -0.316 175.753 176.094 -0.043 0.000 1.160 254 V CA -0.895 61.386 62.300 -0.032 0.000 1.044 254 V CB 2.452 34.263 31.823 -0.021 0.000 1.136 254 V HN 0.570 nan 8.190 nan 0.000 0.455 255 I N 2.538 123.088 120.570 -0.033 0.000 2.304 255 I HA 0.433 4.602 4.170 -0.000 0.000 0.291 255 I C -2.162 173.935 176.117 -0.033 0.000 1.018 255 I CA -1.968 59.312 61.300 -0.035 0.000 1.260 255 I CB 1.780 39.764 38.000 -0.028 0.000 1.390 255 I HN 0.638 nan 8.210 nan 0.000 0.475 256 P HA -0.008 nan 4.420 nan 0.000 0.265 256 P C -1.072 176.210 177.300 -0.030 0.000 1.187 256 P CA 0.065 63.143 63.100 -0.037 0.000 0.766 256 P CB 0.361 32.033 31.700 -0.047 0.000 0.820 257 N N 2.681 121.366 118.700 -0.024 0.000 2.626 257 N HA 0.340 5.080 4.740 -0.000 0.000 0.249 257 N C -2.686 172.812 175.510 -0.020 0.000 1.021 257 N CA -2.342 50.696 53.050 -0.020 0.000 0.886 257 N CB 0.335 38.814 38.487 -0.013 0.000 1.149 257 N HN 0.115 nan 8.380 nan 0.000 0.517 258 P HA 0.131 nan 4.420 nan 0.000 0.269 258 P C -0.419 176.870 177.300 -0.018 0.000 1.217 258 P CA 0.076 63.157 63.100 -0.032 0.000 0.783 258 P CB 0.657 32.332 31.700 -0.042 0.000 0.898 259 I N -2.196 118.366 120.570 -0.013 0.000 3.023 259 I HA 0.532 4.702 4.170 -0.000 0.000 0.312 259 I C -0.081 176.043 176.117 0.012 0.000 1.056 259 I CA -0.900 60.403 61.300 0.004 0.000 1.033 259 I CB 1.720 39.728 38.000 0.014 0.000 1.233 259 I HN 0.089 nan 8.210 nan 0.000 0.462 260 T N 1.720 116.288 114.554 0.024 0.000 2.928 260 T HA 0.233 4.583 4.350 -0.000 0.000 0.284 260 T C 0.764 175.502 174.700 0.063 0.000 1.008 260 T CA -0.474 61.649 62.100 0.039 0.000 1.057 260 T CB 1.664 70.550 68.868 0.030 0.000 1.018 260 T HN 0.655 nan 8.240 nan 0.000 0.493 261 M N 1.783 121.439 119.600 0.094 0.000 2.103 261 M HA -0.218 4.262 4.480 -0.000 0.000 0.255 261 M C 1.570 177.909 176.300 0.066 0.000 1.074 261 M CA 1.964 57.331 55.300 0.111 0.000 1.090 261 M CB -0.491 32.170 32.600 0.101 0.000 1.325 261 M HN 0.597 nan 8.290 nan 0.000 0.403 262 D N -0.409 120.019 120.400 0.047 0.000 2.144 262 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 262 D C 1.726 178.044 176.300 0.030 0.000 0.984 262 D CA 1.790 55.809 54.000 0.032 0.000 0.834 262 D CB -0.365 40.450 40.800 0.025 0.000 0.955 262 D HN 0.653 nan 8.370 nan 0.000 0.465 263 E N 0.344 120.563 120.200 0.032 0.000 2.299 263 E HA 0.034 4.383 4.350 -0.000 0.000 0.193 263 E C 2.270 178.891 176.600 0.034 0.000 0.998 263 E CA -0.150 56.266 56.400 0.027 0.000 0.851 263 E CB 0.335 30.049 29.700 0.023 0.000 0.795 263 E HN 0.205 nan 8.360 nan 0.000 0.492 264 L N 1.491 122.743 121.223 0.047 0.000 1.961 264 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 264 L C 2.259 179.159 176.870 0.049 0.000 1.075 264 L CA 1.700 56.576 54.840 0.060 0.000 0.749 264 L CB -0.323 41.795 42.059 0.098 0.000 0.890 264 L HN 0.157 nan 8.230 nan 0.000 0.433 265 E N -0.328 119.899 120.200 0.045 0.000 2.209 265 E HA -0.312 4.038 4.350 -0.000 0.000 0.196 265 E C 1.774 178.388 176.600 0.023 0.000 0.993 265 E CA 1.357 57.775 56.400 0.030 0.000 0.819 265 E CB -0.056 29.656 29.700 0.020 0.000 0.745 265 E HN 0.529 nan 8.360 nan 0.000 0.477 266 E N 1.567 121.781 120.200 0.023 0.000 2.077 266 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 266 E C 2.058 178.668 176.600 0.018 0.000 0.989 266 E CA 0.811 57.222 56.400 0.018 0.000 0.800 266 E CB -0.255 29.456 29.700 0.018 0.000 0.746 266 E HN 0.207 nan 8.360 nan 0.000 0.452 267 L N 0.242 121.478 121.223 0.023 0.000 1.944 267 L HA -0.256 4.084 4.340 -0.000 0.000 0.218 267 L C 2.662 179.544 176.870 0.021 0.000 1.075 267 L CA 1.836 56.690 54.840 0.022 0.000 0.767 267 L CB -0.476 41.600 42.059 0.029 0.000 0.890 267 L HN 0.319 nan 8.230 nan 0.000 0.434 268 L N -1.249 119.988 121.223 0.024 0.000 2.013 268 L HA -0.328 4.012 4.340 -0.000 0.000 0.212 268 L C 2.607 179.486 176.870 0.015 0.000 1.073 268 L CA 1.659 56.512 54.840 0.021 0.000 0.753 268 L CB -0.491 41.581 42.059 0.023 0.000 0.890 268 L HN 0.397 nan 8.230 nan 0.000 0.432 269 M N -0.520 119.089 119.600 0.013 0.000 2.279 269 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 269 M C 1.247 177.552 176.300 0.009 0.000 1.062 269 M CA 1.267 56.573 55.300 0.010 0.000 1.099 269 M CB 0.142 32.747 32.600 0.009 0.000 1.394 269 M HN 0.226 nan 8.290 nan 0.000 0.426 270 E N 0.000 120.206 120.200 0.010 0.000 2.725 270 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 270 E CA 0.000 56.405 56.400 0.008 0.000 0.976 270 E CB 0.000 29.705 29.700 0.009 0.000 0.812 270 E HN 0.000 nan 8.360 nan 0.000 0.440