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 3mz0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRIGVIGTG AIGKEHINRI TNKLSGAEIV AVTDVNQEAA QKVVEQYQLN DATA SEQUENCE ATVYPNDDSL LADENVDAVL VTSWGPAHES SVLKAIKAQK YVFCEKPLAT DATA SEQUENCE TAEGCXRIVE EEIKVGKRLV QVGFXRRYDS GYVQLKEALD NHVIGEPLXI DATA SEQUENCE HCAHRNPTVG DNYTTDXAVV DTLVHEIDVL HWLVNDDYES VQVIYPKKSK DATA SEQUENCE NALPHLKDPQ IVVIETKGGI VINAEIYVNC KYGYDIQCEI VGEDGIIKLP DATA SEQUENCE EPSSISLRKE GRFSTDILXD WQRRFVAAYD VEIQDFIDSI QKKGEVSGPT DATA SEQUENCE AWDGYIAAVT TDACVKAQES GQKEKVELKE KPEFYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 L N 3.472 124.687 121.223 -0.014 0.000 2.513 3 L HA 0.369 4.712 4.340 0.006 0.000 0.272 3 L C 0.082 176.963 176.870 0.018 0.000 1.187 3 L CA 0.822 55.655 54.840 -0.012 0.000 0.895 3 L CB 0.056 42.085 42.059 -0.050 0.000 1.147 3 L HN 0.615 nan 8.230 nan 0.000 0.483 4 R N 6.485 127.007 120.500 0.037 0.000 2.198 4 R HA 0.503 4.847 4.340 0.006 0.000 0.339 4 R C -0.816 175.528 176.300 0.073 0.000 1.020 4 R CA -0.312 55.818 56.100 0.051 0.000 0.864 4 R CB 0.632 30.963 30.300 0.052 0.000 1.105 4 R HN 0.621 nan 8.270 nan 0.000 0.463 5 I N 1.621 122.235 120.570 0.073 0.000 2.412 5 I HA 0.385 4.558 4.170 0.006 0.000 0.296 5 I C 0.719 176.885 176.117 0.081 0.000 0.987 5 I CA -0.646 60.710 61.300 0.093 0.000 1.180 5 I CB 2.097 40.149 38.000 0.087 0.000 1.340 5 I HN 0.617 nan 8.210 nan 0.000 0.455 6 G N 4.833 113.686 108.800 0.089 0.000 2.400 6 G HA2 0.619 4.582 3.960 0.006 0.000 0.333 6 G HA3 0.619 4.582 3.960 0.006 0.000 0.333 6 G C -1.055 173.886 174.900 0.068 0.000 1.143 6 G CA -0.363 44.787 45.100 0.084 0.000 0.914 6 G HN 0.335 nan 8.290 nan 0.000 0.480 7 V N 2.306 122.259 119.914 0.064 0.000 2.448 7 V HA 0.387 4.511 4.120 0.006 0.000 0.295 7 V C -0.222 175.908 176.094 0.060 0.000 1.025 7 V CA -0.531 61.798 62.300 0.049 0.000 0.859 7 V CB 1.515 33.357 31.823 0.031 0.000 0.988 7 V HN 0.621 nan 8.190 nan 0.000 0.431 8 I N 4.525 125.126 120.570 0.052 0.000 2.337 8 I HA 0.692 4.866 4.170 0.006 0.000 0.285 8 I C 0.648 176.807 176.117 0.071 0.000 1.041 8 I CA -0.064 61.272 61.300 0.060 0.000 1.199 8 I CB 1.253 39.281 38.000 0.046 0.000 1.370 8 I HN 0.889 nan 8.210 nan 0.000 0.470 9 G N 3.249 112.098 108.800 0.082 0.000 3.224 9 G HA2 -0.119 3.845 3.960 0.006 0.000 0.684 9 G HA3 -0.119 3.845 3.960 0.006 0.000 0.684 9 G C -0.094 174.853 174.900 0.078 0.000 1.180 9 G CA -0.368 44.789 45.100 0.096 0.000 1.099 9 G HN 0.679 nan 8.290 nan 0.000 0.476 10 T N 0.553 115.149 114.554 0.069 0.000 3.255 10 T HA 0.659 5.012 4.350 0.006 0.000 0.243 10 T C 1.247 175.982 174.700 0.057 0.000 1.057 10 T CA 0.697 62.830 62.100 0.055 0.000 1.121 10 T CB 0.901 69.801 68.868 0.054 0.000 1.104 10 T HN 1.528 nan 8.240 nan 0.000 0.571 11 G N 0.705 109.543 108.800 0.062 0.000 2.574 11 G HA2 0.568 4.532 3.960 0.006 0.000 0.248 11 G HA3 0.568 4.532 3.960 0.006 0.000 0.248 11 G C 1.270 176.198 174.900 0.046 0.000 1.422 11 G CA -0.392 44.744 45.100 0.060 0.000 1.051 11 G HN 0.471 nan 8.290 nan 0.000 0.560 12 A N -0.767 122.080 122.820 0.045 0.000 1.883 12 A HA -0.075 4.249 4.320 0.006 0.000 0.217 12 A C 2.390 179.961 177.584 -0.022 0.000 1.186 12 A CA 1.741 53.793 52.037 0.025 0.000 0.624 12 A CB -0.587 18.438 19.000 0.042 0.000 0.822 12 A HN 0.502 nan 8.150 nan 0.000 0.444 13 I N -0.563 120.001 120.570 -0.011 0.000 2.202 13 I HA -0.181 3.993 4.170 0.006 0.000 0.242 13 I C 2.745 178.787 176.117 -0.124 0.000 1.091 13 I CA 1.139 62.386 61.300 -0.088 0.000 1.368 13 I CB -0.821 37.185 38.000 0.010 0.000 1.058 13 I HN 0.405 nan 8.210 nan 0.000 0.410 14 G N 1.007 109.801 108.800 -0.009 0.000 2.418 14 G HA2 -0.242 3.722 3.960 0.006 0.000 0.217 14 G HA3 -0.242 3.722 3.960 0.006 0.000 0.217 14 G C 1.741 176.597 174.900 -0.073 0.000 1.158 14 G CA 0.658 45.765 45.100 0.010 0.000 0.771 14 G HN 0.314 nan 8.290 nan 0.000 0.545 15 K N 0.099 120.447 120.400 -0.085 0.000 2.057 15 K HA -0.048 4.275 4.320 0.006 0.000 0.207 15 K C 2.486 178.944 176.600 -0.237 0.000 1.049 15 K CA 1.208 57.398 56.287 -0.162 0.000 0.931 15 K CB -0.023 32.494 32.500 0.028 0.000 0.714 15 K HN 0.131 nan 8.250 nan 0.000 0.440 16 E N 0.121 120.205 120.200 -0.194 0.000 2.106 16 E HA -0.157 4.197 4.350 0.006 0.000 0.192 16 E C 2.014 178.473 176.600 -0.236 0.000 0.984 16 E CA 1.183 57.444 56.400 -0.231 0.000 0.806 16 E CB -0.169 29.343 29.700 -0.313 0.000 0.750 16 E HN 0.412 nan 8.360 nan 0.000 0.458 17 H N 0.369 119.334 119.070 -0.175 0.000 2.389 17 H HA 0.038 4.598 4.556 0.006 0.000 0.299 17 H C 2.361 177.566 175.328 -0.205 0.000 1.081 17 H CA 0.667 56.601 56.048 -0.190 0.000 1.345 17 H CB -0.239 29.409 29.762 -0.190 0.000 1.393 17 H HN 0.144 nan 8.280 nan 0.000 0.520 18 I N 0.822 121.307 120.570 -0.142 0.000 2.208 18 I HA -0.300 3.873 4.170 0.006 0.000 0.245 18 I C 2.434 178.373 176.117 -0.297 0.000 1.097 18 I CA 1.471 62.615 61.300 -0.259 0.000 1.363 18 I CB -0.204 37.538 38.000 -0.430 0.000 1.051 18 I HN 0.197 nan 8.210 nan 0.000 0.413 19 N N 1.404 119.887 118.700 -0.362 0.000 2.069 19 N HA -0.246 4.497 4.740 0.006 0.000 0.191 19 N C 2.011 177.492 175.510 -0.049 0.000 1.031 19 N CA 1.755 54.716 53.050 -0.148 0.000 0.852 19 N CB -0.150 38.334 38.487 -0.006 0.000 1.018 19 N HN 0.303 nan 8.380 nan 0.000 0.423 20 R N 0.179 120.650 120.500 -0.049 0.000 2.092 20 R HA -0.019 4.325 4.340 0.006 0.000 0.231 20 R C 2.093 178.379 176.300 -0.022 0.000 1.119 20 R CA 1.505 57.596 56.100 -0.016 0.000 0.970 20 R CB -0.756 29.548 30.300 0.007 0.000 0.864 20 R HN 0.284 nan 8.270 nan 0.000 0.440 21 I N 2.214 122.758 120.570 -0.042 0.000 2.315 21 I HA -0.210 3.963 4.170 0.006 0.000 0.248 21 I C 2.489 178.594 176.117 -0.021 0.000 1.117 21 I CA 1.897 63.174 61.300 -0.039 0.000 1.404 21 I CB -0.327 37.642 38.000 -0.052 0.000 1.071 21 I HN 0.482 nan 8.210 nan 0.000 0.419 22 T N -2.535 112.006 114.554 -0.022 0.000 2.978 22 T HA 0.031 4.385 4.350 0.006 0.000 0.262 22 T C 1.449 176.163 174.700 0.022 0.000 1.063 22 T CA 0.791 62.894 62.100 0.005 0.000 1.140 22 T CB -0.064 68.816 68.868 0.019 0.000 0.886 22 T HN 0.203 nan 8.240 nan 0.000 0.470 23 N N 0.278 118.993 118.700 0.024 0.000 2.166 23 N HA 0.278 5.021 4.740 0.006 0.000 0.213 23 N C 1.074 176.597 175.510 0.021 0.000 1.222 23 N CA 0.114 53.182 53.050 0.031 0.000 0.900 23 N CB 0.920 39.438 38.487 0.052 0.000 1.055 23 N HN 0.475 nan 8.380 nan 0.000 0.515 24 K N -0.309 120.099 120.400 0.013 0.000 2.504 24 K HA 0.329 4.652 4.320 0.006 0.000 0.203 24 K C 0.465 177.070 176.600 0.008 0.000 1.350 24 K CA 0.217 56.511 56.287 0.013 0.000 0.953 24 K CB 1.335 33.844 32.500 0.015 0.000 1.243 24 K HN -0.100 nan 8.250 nan 0.000 0.534 25 L N 0.392 121.615 121.223 0.001 0.000 2.397 25 L HA 0.400 4.744 4.340 0.006 0.000 0.266 25 L C 0.090 176.958 176.870 -0.004 0.000 1.040 25 L CA -0.891 53.947 54.840 -0.004 0.000 0.800 25 L CB 1.588 43.636 42.059 -0.017 0.000 1.324 25 L HN -0.089 nan 8.230 nan 0.000 0.469 26 S N -1.018 114.679 115.700 -0.006 0.000 2.482 26 S HA 0.641 5.115 4.470 0.006 0.000 0.303 26 S C 0.355 174.947 174.600 -0.012 0.000 1.091 26 S CA 0.267 58.464 58.200 -0.006 0.000 1.057 26 S CB 1.314 64.512 63.200 -0.003 0.000 1.031 26 S HN 0.972 nan 8.310 nan 0.000 0.485 27 G N 1.953 110.747 108.800 -0.010 0.000 2.157 27 G HA2 0.132 4.095 3.960 0.006 0.000 0.239 27 G HA3 0.132 4.095 3.960 0.006 0.000 0.239 27 G C 0.061 174.951 174.900 -0.017 0.000 0.982 27 G CA -0.014 45.076 45.100 -0.016 0.000 0.650 27 G HN 1.466 nan 8.290 nan 0.000 0.527 28 A N -0.789 122.026 122.820 -0.009 0.000 2.556 28 A HA 0.918 5.242 4.320 0.006 0.000 0.294 28 A C -0.598 176.989 177.584 0.005 0.000 1.091 28 A CA 0.293 52.329 52.037 -0.001 0.000 0.704 28 A CB 1.890 20.892 19.000 0.004 0.000 1.300 28 A HN 0.879 nan 8.150 nan 0.000 0.406 29 E N 0.810 121.018 120.200 0.014 0.000 2.356 29 E HA 0.508 4.862 4.350 0.006 0.000 0.275 29 E C -1.419 175.195 176.600 0.023 0.000 0.904 29 E CA -0.752 55.658 56.400 0.016 0.000 0.757 29 E CB 1.289 31.001 29.700 0.019 0.000 1.232 29 E HN 0.498 nan 8.360 nan 0.000 0.442 30 I N 5.412 125.992 120.570 0.018 0.000 2.322 30 I HA 0.049 4.223 4.170 0.006 0.000 0.292 30 I C 1.151 177.291 176.117 0.038 0.000 1.060 30 I CA 0.071 61.385 61.300 0.023 0.000 1.309 30 I CB 0.606 38.607 38.000 0.002 0.000 1.415 30 I HN 0.546 nan 8.210 nan 0.000 0.492 31 V N 3.373 123.321 119.914 0.055 0.000 3.645 31 V HA 0.690 4.813 4.120 0.006 0.000 0.275 31 V C 0.553 176.702 176.094 0.092 0.000 1.356 31 V CA 0.257 62.596 62.300 0.065 0.000 1.051 31 V CB 0.419 32.284 31.823 0.070 0.000 0.828 31 V HN 0.705 nan 8.190 nan 0.000 0.441 32 A N 0.452 123.338 122.820 0.110 0.000 2.566 32 A HA 0.835 5.159 4.320 0.006 0.000 0.297 32 A C -0.918 176.753 177.584 0.145 0.000 1.059 32 A CA 0.064 52.206 52.037 0.175 0.000 0.691 32 A CB 1.970 21.155 19.000 0.308 0.000 1.282 32 A HN 1.496 nan 8.150 nan 0.000 0.401 33 V N -1.446 118.559 119.914 0.152 0.000 3.114 33 V HA 0.996 5.119 4.120 0.006 0.000 0.308 33 V C -0.553 175.632 176.094 0.151 0.000 1.168 33 V CA -0.130 62.241 62.300 0.119 0.000 1.015 33 V CB 1.454 33.321 31.823 0.072 0.000 1.050 33 V HN 1.619 nan 8.190 nan 0.000 0.433 34 T N 1.214 115.842 114.554 0.122 0.000 2.923 34 T HA 0.651 5.005 4.350 0.006 0.000 0.311 34 T C -1.853 172.900 174.700 0.088 0.000 1.183 34 T CA -0.021 62.150 62.100 0.119 0.000 1.020 34 T CB 1.770 70.720 68.868 0.137 0.000 1.165 34 T HN 1.283 nan 8.240 nan 0.000 0.482 35 D N 0.872 121.318 120.400 0.078 0.000 2.661 35 D HA 0.435 5.079 4.640 0.006 0.000 0.228 35 D C 1.507 177.843 176.300 0.060 0.000 1.210 35 D CA -0.352 53.690 54.000 0.069 0.000 0.826 35 D CB 1.842 42.677 40.800 0.059 0.000 1.542 35 D HN 0.353 nan 8.370 nan 0.000 0.447 36 V N 0.729 120.677 119.914 0.057 0.000 2.469 36 V HA -0.048 4.076 4.120 0.006 0.000 0.251 36 V C 0.899 177.009 176.094 0.027 0.000 1.064 36 V CA 1.198 63.523 62.300 0.043 0.000 1.066 36 V CB -0.720 31.124 31.823 0.035 0.000 0.667 36 V HN 0.546 nan 8.190 nan 0.000 0.461 37 N N 0.916 119.630 118.700 0.023 0.000 2.521 37 N HA 0.122 4.865 4.740 0.006 0.000 0.236 37 N C 0.865 176.389 175.510 0.023 0.000 1.067 37 N CA 0.183 53.242 53.050 0.015 0.000 0.939 37 N CB 1.167 39.659 38.487 0.007 0.000 1.201 37 N HN 0.588 nan 8.380 nan 0.000 0.511 38 Q N 1.918 121.732 119.800 0.023 0.000 2.170 38 Q HA -0.196 4.148 4.340 0.006 0.000 0.203 38 Q C 1.019 177.031 176.000 0.019 0.000 0.976 38 Q CA 1.496 57.314 55.803 0.025 0.000 0.858 38 Q CB 0.181 28.933 28.738 0.022 0.000 0.907 38 Q HN 0.631 nan 8.270 nan 0.000 0.433 39 E N 0.076 120.284 120.200 0.014 0.000 2.110 39 E HA -0.172 4.182 4.350 0.006 0.000 0.193 39 E C 1.598 178.208 176.600 0.016 0.000 0.988 39 E CA 1.508 57.914 56.400 0.011 0.000 0.804 39 E CB -0.324 29.379 29.700 0.006 0.000 0.745 39 E HN 0.455 nan 8.360 nan 0.000 0.458 40 A N 0.638 123.470 122.820 0.020 0.000 1.898 40 A HA -0.005 4.319 4.320 0.006 0.000 0.216 40 A C 2.437 180.045 177.584 0.040 0.000 1.181 40 A CA 1.966 54.020 52.037 0.029 0.000 0.620 40 A CB -0.966 18.051 19.000 0.029 0.000 0.819 40 A HN 0.378 nan 8.150 nan 0.000 0.442 41 A N -0.658 122.186 122.820 0.040 0.000 1.933 41 A HA -0.203 4.121 4.320 0.006 0.000 0.218 41 A C 2.113 179.722 177.584 0.041 0.000 1.175 41 A CA 1.683 53.748 52.037 0.047 0.000 0.628 41 A CB -0.549 18.479 19.000 0.047 0.000 0.814 41 A HN 0.650 nan 8.150 nan 0.000 0.444 42 Q N -0.284 119.532 119.800 0.027 0.000 2.084 42 Q HA -0.162 4.182 4.340 0.006 0.000 0.202 42 Q C 2.063 178.079 176.000 0.027 0.000 0.978 42 Q CA 1.702 57.516 55.803 0.019 0.000 0.844 42 Q CB -0.193 28.549 28.738 0.008 0.000 0.898 42 Q HN 0.631 nan 8.270 nan 0.000 0.426 43 K N 0.012 120.429 120.400 0.028 0.000 2.063 43 K HA -0.134 4.190 4.320 0.006 0.000 0.208 43 K C 2.082 178.713 176.600 0.051 0.000 1.048 43 K CA 1.316 57.619 56.287 0.026 0.000 0.928 43 K CB -0.121 32.391 32.500 0.020 0.000 0.713 43 K HN 0.039 nan 8.250 nan 0.000 0.442 44 V N 0.996 120.963 119.914 0.089 0.000 2.343 44 V HA -0.214 3.909 4.120 0.006 0.000 0.247 44 V C 2.260 178.474 176.094 0.200 0.000 1.051 44 V CA 1.431 63.839 62.300 0.180 0.000 1.036 44 V CB -0.254 31.664 31.823 0.157 0.000 0.654 44 V HN 0.088 nan 8.190 nan 0.000 0.451 45 V N -0.042 119.939 119.914 0.112 0.000 2.392 45 V HA -0.291 3.833 4.120 0.006 0.000 0.249 45 V C 2.383 178.524 176.094 0.078 0.000 1.059 45 V CA 2.206 64.560 62.300 0.090 0.000 1.051 45 V CB -0.618 31.232 31.823 0.045 0.000 0.658 45 V HN 0.646 nan 8.190 nan 0.000 0.455 46 E N -0.401 119.827 120.200 0.048 0.000 2.046 46 E HA -0.260 4.094 4.350 0.006 0.000 0.190 46 E C 2.242 178.835 176.600 -0.011 0.000 0.982 46 E CA 1.195 57.604 56.400 0.015 0.000 0.800 46 E CB -0.170 29.531 29.700 0.000 0.000 0.756 46 E HN 0.536 nan 8.360 nan 0.000 0.449 47 Q N 0.283 120.061 119.800 -0.037 0.000 2.124 47 Q HA -0.165 4.178 4.340 0.006 0.000 0.202 47 Q C 0.931 176.749 176.000 -0.304 0.000 0.977 47 Q CA 1.589 57.278 55.803 -0.190 0.000 0.850 47 Q CB -0.151 28.425 28.738 -0.271 0.000 0.901 47 Q HN 0.383 nan 8.270 nan 0.000 0.429 48 Y N 0.534 120.831 120.300 -0.004 0.000 2.468 48 Y HA 0.262 4.815 4.550 0.005 0.000 0.268 48 Y C -0.132 175.767 175.900 -0.002 0.000 1.177 48 Y CA 0.081 58.179 58.100 -0.003 0.000 1.265 48 Y CB 0.193 38.652 38.460 -0.001 0.000 1.103 48 Y HN 0.140 nan 8.280 nan 0.000 0.522 49 Q N 0.539 120.391 119.800 0.086 0.000 2.451 49 Q HA -0.215 4.129 4.340 0.006 0.000 0.305 49 Q C -0.793 175.248 176.000 0.067 0.000 1.345 49 Q CA 0.257 56.093 55.803 0.054 0.000 0.854 49 Q CB -2.020 26.736 28.738 0.031 0.000 1.162 49 Q HN 0.493 nan 8.270 nan 0.000 0.440 50 L N 0.252 121.523 121.223 0.080 0.000 2.395 50 L HA 0.289 4.632 4.340 0.006 0.000 0.269 50 L C 0.972 177.864 176.870 0.037 0.000 1.133 50 L CA -0.582 54.295 54.840 0.062 0.000 0.812 50 L CB 0.455 42.553 42.059 0.065 0.000 1.125 50 L HN 0.105 nan 8.230 nan 0.000 0.452 51 N N 2.129 120.847 118.700 0.030 0.000 3.229 51 N HA 0.427 5.171 4.740 0.006 0.000 0.275 51 N C -1.080 174.442 175.510 0.020 0.000 1.225 51 N CA -0.108 52.955 53.050 0.020 0.000 1.119 51 N CB 0.322 38.821 38.487 0.019 0.000 1.392 51 N HN 0.680 nan 8.380 nan 0.000 0.520 52 A N 0.901 123.730 122.820 0.015 0.000 2.449 52 A HA 0.618 4.942 4.320 0.006 0.000 0.302 52 A C -0.248 177.323 177.584 -0.023 0.000 1.048 52 A CA -0.682 51.364 52.037 0.015 0.000 0.708 52 A CB 0.902 19.921 19.000 0.031 0.000 1.274 52 A HN 0.306 nan 8.150 nan 0.000 0.410 53 T N 1.484 116.006 114.554 -0.052 0.000 2.869 53 T HA 0.424 4.777 4.350 0.006 0.000 0.295 53 T C 0.051 174.615 174.700 -0.228 0.000 0.987 53 T CA -0.094 61.885 62.100 -0.202 0.000 1.109 53 T CB 0.834 69.479 68.868 -0.371 0.000 0.932 53 T HN 0.450 nan 8.240 nan 0.000 0.518 54 V N 4.568 124.341 119.914 -0.235 0.000 2.385 54 V HA 0.288 4.412 4.120 0.006 0.000 0.269 54 V C -0.689 175.261 176.094 -0.240 0.000 1.043 54 V CA -0.621 61.594 62.300 -0.142 0.000 0.906 54 V CB -0.230 31.555 31.823 -0.064 0.000 0.995 54 V HN 0.726 nan 8.190 nan 0.000 0.467 55 Y N 6.987 127.301 120.300 0.024 0.000 2.387 55 Y HA 0.404 4.957 4.550 0.004 0.000 0.330 55 Y C -1.208 174.706 175.900 0.023 0.000 1.133 55 Y CA -2.146 55.968 58.100 0.023 0.000 1.152 55 Y CB 1.628 40.103 38.460 0.024 0.000 1.215 55 Y HN 0.408 nan 8.280 nan 0.000 0.466 56 P HA -0.055 nan 4.420 nan 0.000 0.225 56 P C -0.913 176.449 177.300 0.104 0.000 1.156 56 P CA 1.184 64.352 63.100 0.114 0.000 0.787 56 P CB 0.492 32.246 31.700 0.091 0.000 0.802 57 N N -1.476 117.294 118.700 0.117 0.000 3.020 57 N HA 0.071 4.815 4.740 0.006 0.000 0.248 57 N C 0.117 175.657 175.510 0.050 0.000 1.480 57 N CA -0.635 52.460 53.050 0.075 0.000 0.874 57 N CB -0.292 38.227 38.487 0.053 0.000 1.433 57 N HN -0.347 nan 8.380 nan 0.000 0.530 58 D N -1.041 119.377 120.400 0.031 0.000 2.183 58 D HA -0.137 4.507 4.640 0.006 0.000 0.203 58 D C 0.404 176.679 176.300 -0.043 0.000 0.969 58 D CA 1.109 55.109 54.000 0.000 0.000 0.842 58 D CB -0.336 40.474 40.800 0.018 0.000 0.957 58 D HN 0.556 nan 8.370 nan 0.000 0.484 59 D N 0.804 121.187 120.400 -0.029 0.000 2.104 59 D HA -0.152 4.492 4.640 0.006 0.000 0.194 59 D C 2.205 178.446 176.300 -0.098 0.000 0.994 59 D CA 2.273 56.246 54.000 -0.046 0.000 0.830 59 D CB -0.070 40.719 40.800 -0.019 0.000 0.959 59 D HN 0.410 nan 8.370 nan 0.000 0.452 60 S N 0.952 116.588 115.700 -0.107 0.000 2.387 60 S HA -0.106 4.368 4.470 0.006 0.000 0.226 60 S C 2.224 176.458 174.600 -0.610 0.000 1.026 60 S CA 0.295 58.376 58.200 -0.199 0.000 0.972 60 S CB -0.677 62.519 63.200 -0.006 0.000 0.814 60 S HN 0.253 nan 8.310 nan 0.000 0.477 61 L N 0.888 121.735 121.223 -0.626 0.000 2.046 61 L HA 0.058 4.402 4.340 0.006 0.000 0.208 61 L C 2.299 178.920 176.870 -0.414 0.000 1.077 61 L CA 1.402 55.771 54.840 -0.785 0.000 0.747 61 L CB -0.313 41.597 42.059 -0.249 0.000 0.896 61 L HN 0.302 nan 8.230 nan 0.000 0.432 62 L N -0.299 120.787 121.223 -0.227 0.000 2.362 62 L HA -0.090 4.253 4.340 0.006 0.000 0.219 62 L C 2.553 179.347 176.870 -0.126 0.000 1.134 62 L CA 0.689 55.452 54.840 -0.129 0.000 0.807 62 L CB -0.602 41.412 42.059 -0.075 0.000 0.927 62 L HN 0.336 nan 8.230 nan 0.000 0.447 63 A N -1.395 121.325 122.820 -0.166 0.000 2.167 63 A HA -0.107 4.216 4.320 0.006 0.000 0.214 63 A C 0.907 178.431 177.584 -0.101 0.000 1.151 63 A CA 0.172 52.141 52.037 -0.113 0.000 0.735 63 A CB -0.313 18.630 19.000 -0.095 0.000 0.802 63 A HN 0.255 nan 8.150 nan 0.000 0.467 64 D N 0.670 120.976 120.400 -0.157 0.000 2.363 64 D HA -0.003 4.641 4.640 0.006 0.000 0.263 64 D C 0.929 177.219 176.300 -0.016 0.000 1.258 64 D CA 0.098 54.060 54.000 -0.064 0.000 0.907 64 D CB 0.538 41.301 40.800 -0.061 0.000 1.107 64 D HN 0.515 nan 8.370 nan 0.000 0.495 65 E N 3.166 123.370 120.200 0.007 0.000 2.265 65 E HA -0.160 4.194 4.350 0.006 0.000 0.196 65 E C 0.503 177.117 176.600 0.024 0.000 0.996 65 E CA 0.625 57.031 56.400 0.010 0.000 0.832 65 E CB 0.250 29.958 29.700 0.014 0.000 0.756 65 E HN 0.426 nan 8.360 nan 0.000 0.491 66 N N 0.187 118.911 118.700 0.039 0.000 2.268 66 N HA 0.033 4.776 4.740 0.006 0.000 0.204 66 N C -0.816 174.728 175.510 0.055 0.000 1.124 66 N CA 0.086 53.164 53.050 0.047 0.000 0.838 66 N CB 1.326 39.846 38.487 0.054 0.000 0.994 66 N HN -0.061 nan 8.380 nan 0.000 0.489 67 V N 1.707 121.650 119.914 0.048 0.000 2.383 67 V HA 0.123 4.246 4.120 0.006 0.000 0.275 67 V C 0.685 176.815 176.094 0.060 0.000 1.036 67 V CA -0.332 62.002 62.300 0.056 0.000 0.889 67 V CB 1.879 33.726 31.823 0.040 0.000 0.985 67 V HN 0.042 nan 8.190 nan 0.000 0.459 68 D N 3.246 123.698 120.400 0.087 0.000 2.277 68 D HA 0.311 4.955 4.640 0.006 0.000 0.209 68 D C 0.580 176.996 176.300 0.194 0.000 0.970 68 D CA 0.930 55.004 54.000 0.123 0.000 0.874 68 D CB 1.028 41.899 40.800 0.119 0.000 0.982 68 D HN 0.631 nan 8.370 nan 0.000 0.504 69 A N 0.364 123.298 122.820 0.190 0.000 2.594 69 A HA 0.586 4.909 4.320 0.006 0.000 0.295 69 A C -1.011 176.714 177.584 0.235 0.000 1.071 69 A CA -0.683 51.524 52.037 0.283 0.000 0.685 69 A CB 1.685 20.885 19.000 0.333 0.000 1.285 69 A HN -0.028 nan 8.150 nan 0.000 0.405 70 V N -0.832 119.233 119.914 0.251 0.000 2.914 70 V HA 0.838 4.962 4.120 0.006 0.000 0.314 70 V C -0.751 175.410 176.094 0.111 0.000 1.084 70 V CA -0.930 61.458 62.300 0.147 0.000 0.963 70 V CB 1.568 33.444 31.823 0.087 0.000 1.025 70 V HN 0.812 nan 8.190 nan 0.000 0.432 71 L N 3.013 124.261 121.223 0.043 0.000 2.295 71 L HA 0.646 4.990 4.340 0.006 0.000 0.285 71 L C -0.573 176.297 176.870 -0.001 0.000 1.035 71 L CA -0.854 53.991 54.840 0.008 0.000 0.806 71 L CB 1.801 43.846 42.059 -0.024 0.000 1.214 71 L HN 0.511 nan 8.230 nan 0.000 0.426 72 V N 2.186 122.060 119.914 -0.066 0.000 2.311 72 V HA 0.245 4.369 4.120 0.006 0.000 0.275 72 V C 0.649 176.594 176.094 -0.249 0.000 1.022 72 V CA -0.125 62.081 62.300 -0.157 0.000 0.830 72 V CB 1.014 32.692 31.823 -0.243 0.000 1.012 72 V HN 0.966 nan 8.190 nan 0.000 0.452 73 T N -0.871 113.644 114.554 -0.064 0.000 3.393 73 T HA 0.199 4.553 4.350 0.006 0.000 0.298 73 T C 0.578 175.382 174.700 0.174 0.000 1.004 73 T CA 0.070 62.202 62.100 0.054 0.000 0.956 73 T CB 0.189 69.126 68.868 0.116 0.000 1.182 73 T HN 0.604 nan 8.240 nan 0.000 0.497 74 S N 0.147 115.982 115.700 0.225 0.000 2.632 74 S HA 0.492 4.966 4.470 0.006 0.000 0.267 74 S C -0.010 174.819 174.600 0.382 0.000 1.193 74 S CA -0.943 57.433 58.200 0.292 0.000 1.003 74 S CB -0.018 63.341 63.200 0.265 0.000 1.073 74 S HN 0.524 nan 8.310 nan 0.000 0.553 75 W N 1.574 122.922 121.300 0.080 0.000 2.314 75 W HA 0.376 5.039 4.660 0.005 0.000 0.339 75 W C 1.326 177.716 176.519 -0.215 0.000 1.293 75 W CA -0.055 57.274 57.345 -0.026 0.000 1.288 75 W CB -0.473 28.974 29.460 -0.022 0.000 1.186 75 W HN 0.874 nan 8.180 nan 0.000 0.566 76 G N 5.412 113.831 108.800 -0.634 0.000 2.529 76 G HA2 -0.269 3.695 3.960 0.006 0.000 0.219 76 G HA3 -0.269 3.695 3.960 0.006 0.000 0.219 76 G C -0.829 173.467 174.900 -1.006 0.000 1.177 76 G CA 1.214 45.681 45.100 -1.056 0.000 0.773 76 G HN 0.501 nan 8.290 nan 0.000 0.573 77 P HA 0.093 nan 4.420 nan 0.000 0.228 77 P C 1.515 178.484 177.300 -0.552 0.000 1.151 77 P CA 1.367 63.924 63.100 -0.904 0.000 0.770 77 P CB 0.043 30.938 31.700 -1.342 0.000 0.786 78 A N -2.146 120.433 122.820 -0.401 0.000 2.238 78 A HA -0.032 4.292 4.320 0.006 0.000 0.210 78 A C 1.703 179.325 177.584 0.063 0.000 1.179 78 A CA 0.346 52.358 52.037 -0.042 0.000 0.827 78 A CB -1.224 17.878 19.000 0.170 0.000 0.856 78 A HN 0.242 nan 8.150 nan 0.000 0.488 79 H N -0.490 118.515 119.070 -0.109 0.000 2.321 79 H HA -0.166 4.394 4.556 0.007 0.000 0.300 79 H C 2.139 177.427 175.328 -0.067 0.000 1.087 79 H CA 1.357 57.356 56.048 -0.081 0.000 1.319 79 H CB 0.141 29.834 29.762 -0.115 0.000 1.379 79 H HN 0.683 nan 8.280 nan 0.000 0.501 80 E N 1.111 121.345 120.200 0.056 0.000 2.070 80 E HA -0.220 4.134 4.350 0.006 0.000 0.197 80 E C 2.440 179.047 176.600 0.011 0.000 1.004 80 E CA 1.756 58.163 56.400 0.012 0.000 0.805 80 E CB 0.035 29.721 29.700 -0.023 0.000 0.744 80 E HN 0.460 nan 8.360 nan 0.000 0.451 81 S N -0.062 115.646 115.700 0.013 0.000 2.359 81 S HA -0.160 4.314 4.470 0.006 0.000 0.224 81 S C 2.251 176.862 174.600 0.019 0.000 1.035 81 S CA 1.629 59.838 58.200 0.016 0.000 1.018 81 S CB -0.439 62.776 63.200 0.024 0.000 0.876 81 S HN 0.175 nan 8.310 nan 0.000 0.448 82 S N 1.189 116.906 115.700 0.028 0.000 2.383 82 S HA 0.037 4.511 4.470 0.006 0.000 0.227 82 S C 1.964 176.568 174.600 0.006 0.000 1.026 82 S CA 1.036 59.248 58.200 0.019 0.000 0.981 82 S CB -0.531 62.684 63.200 0.025 0.000 0.818 82 S HN 0.428 nan 8.310 nan 0.000 0.472 83 V N 2.178 122.093 119.914 0.002 0.000 2.295 83 V HA -0.157 3.966 4.120 0.006 0.000 0.246 83 V C 2.175 178.274 176.094 0.007 0.000 1.049 83 V CA 1.507 63.807 62.300 -0.001 0.000 1.024 83 V CB -0.710 31.108 31.823 -0.009 0.000 0.648 83 V HN 0.406 nan 8.190 nan 0.000 0.447 84 L N -0.512 120.715 121.223 0.006 0.000 2.017 84 L HA -0.217 4.126 4.340 0.006 0.000 0.208 84 L C 2.612 179.481 176.870 -0.002 0.000 1.073 84 L CA 1.807 56.649 54.840 0.002 0.000 0.745 84 L CB -0.596 41.464 42.059 0.000 0.000 0.894 84 L HN 0.273 nan 8.230 nan 0.000 0.432 85 K N -0.166 120.233 120.400 -0.001 0.000 2.097 85 K HA -0.152 4.171 4.320 0.006 0.000 0.206 85 K C 2.201 178.794 176.600 -0.011 0.000 1.049 85 K CA 1.359 57.642 56.287 -0.007 0.000 0.933 85 K CB -0.267 32.230 32.500 -0.006 0.000 0.717 85 K HN 0.305 nan 8.250 nan 0.000 0.442 86 A N 1.314 124.131 122.820 -0.004 0.000 1.930 86 A HA -0.112 4.212 4.320 0.006 0.000 0.217 86 A C 2.096 179.673 177.584 -0.012 0.000 1.175 86 A CA 1.122 53.158 52.037 -0.002 0.000 0.627 86 A CB -0.490 18.522 19.000 0.019 0.000 0.815 86 A HN 0.157 nan 8.150 nan 0.000 0.443 87 I N -0.385 120.182 120.570 -0.005 0.000 2.179 87 I HA -0.285 3.888 4.170 0.006 0.000 0.242 87 I C 2.389 178.488 176.117 -0.029 0.000 1.088 87 I CA 1.656 62.949 61.300 -0.013 0.000 1.357 87 I CB -0.243 37.758 38.000 0.002 0.000 1.051 87 I HN 0.281 nan 8.210 nan 0.000 0.409 88 K N 0.817 121.203 120.400 -0.024 0.000 2.147 88 K HA -0.088 4.235 4.320 0.006 0.000 0.205 88 K C 1.932 178.511 176.600 -0.034 0.000 1.049 88 K CA 1.403 57.673 56.287 -0.028 0.000 0.936 88 K CB -0.215 32.272 32.500 -0.022 0.000 0.722 88 K HN 0.304 nan 8.250 nan 0.000 0.446 89 A N 0.735 123.533 122.820 -0.036 0.000 2.238 89 A HA -0.056 4.267 4.320 0.006 0.000 0.208 89 A C 0.122 177.671 177.584 -0.059 0.000 1.177 89 A CA 0.173 52.185 52.037 -0.043 0.000 0.804 89 A CB -0.172 18.804 19.000 -0.040 0.000 0.823 89 A HN 0.361 nan 8.150 nan 0.000 0.482 90 Q N -0.689 119.067 119.800 -0.073 0.000 2.468 90 Q HA -0.153 4.191 4.340 0.006 0.000 0.289 90 Q C -0.795 175.096 176.000 -0.182 0.000 1.299 90 Q CA 0.745 56.475 55.803 -0.121 0.000 0.838 90 Q CB -1.057 27.617 28.738 -0.106 0.000 1.195 90 Q HN 0.522 nan 8.270 nan 0.000 0.456 91 K N 0.410 120.727 120.400 -0.138 0.000 2.156 91 K HA 0.386 4.709 4.320 0.006 0.000 0.254 91 K C -0.321 176.202 176.600 -0.128 0.000 0.950 91 K CA -0.695 55.518 56.287 -0.123 0.000 0.849 91 K CB 0.651 33.151 32.500 0.000 0.000 1.100 91 K HN 0.024 nan 8.250 nan 0.000 0.434 92 Y N 0.006 120.354 120.300 0.079 0.000 2.480 92 Y HA 0.146 4.699 4.550 0.005 0.000 0.338 92 Y C 0.681 176.745 175.900 0.274 0.000 1.220 92 Y CA -0.240 57.943 58.100 0.138 0.000 1.430 92 Y CB 0.529 38.995 38.460 0.010 0.000 1.311 92 Y HN 0.056 nan 8.280 nan 0.000 0.575 93 V N 4.405 124.610 119.914 0.485 0.000 2.577 93 V HA 0.238 4.362 4.120 0.006 0.000 0.303 93 V C -1.120 175.127 176.094 0.255 0.000 1.042 93 V CA -1.108 61.381 62.300 0.314 0.000 0.872 93 V CB 1.574 33.480 31.823 0.139 0.000 0.998 93 V HN 0.570 nan 8.190 nan 0.000 0.423 94 F N 5.445 125.262 119.950 -0.223 0.000 2.385 94 F HA 0.648 5.179 4.527 0.007 0.000 0.360 94 F C -0.090 175.505 175.800 -0.342 0.000 1.122 94 F CA -0.419 57.254 58.000 -0.545 0.000 1.090 94 F CB 0.915 39.170 39.000 -1.243 0.000 1.150 94 F HN 0.598 nan 8.300 nan 0.000 0.472 95 C N 7.973 126.789 119.300 -0.807 0.000 2.298 95 C HA 0.451 4.915 4.460 0.006 0.000 0.323 95 C C 0.021 174.546 174.990 -0.776 0.000 1.284 95 C CA -0.587 58.057 59.018 -0.624 0.000 1.577 95 C CB -0.135 27.367 27.740 -0.397 0.000 2.249 95 C HN 0.825 nan 8.230 nan 0.000 0.497 96 E N 2.879 122.750 120.200 -0.547 0.000 2.408 96 E HA 0.095 4.448 4.350 0.006 0.000 0.259 96 E C -0.021 176.449 176.600 -0.216 0.000 1.110 96 E CA 0.182 56.407 56.400 -0.293 0.000 0.929 96 E CB 0.765 30.469 29.700 0.007 0.000 0.971 96 E HN 0.782 nan 8.360 nan 0.000 0.438 97 K N 2.119 122.384 120.400 -0.226 0.000 2.382 97 K HA 0.182 4.506 4.320 0.006 0.000 0.275 97 K C -2.371 174.230 176.600 0.002 0.000 1.009 97 K CA -0.925 55.227 56.287 -0.224 0.000 0.970 97 K CB 0.048 32.330 32.500 -0.364 0.000 0.934 97 K HN 0.077 nan 8.250 nan 0.000 0.479 98 P HA 0.060 nan 4.420 nan 0.000 0.281 98 P C 0.108 177.411 177.300 0.005 0.000 1.264 98 P CA -0.780 62.275 63.100 -0.075 0.000 0.824 98 P CB 1.061 32.691 31.700 -0.116 0.000 1.092 99 L N 0.748 121.933 121.223 -0.063 0.000 2.046 99 L HA 0.136 4.480 4.340 0.006 0.000 0.208 99 L C 0.659 177.519 176.870 -0.015 0.000 1.077 99 L CA 2.051 56.863 54.840 -0.046 0.000 0.747 99 L CB -0.847 41.183 42.059 -0.048 0.000 0.896 99 L HN 0.639 nan 8.230 nan 0.000 0.432 100 A N -3.005 119.789 122.820 -0.044 0.000 2.610 100 A HA 0.467 4.790 4.320 0.006 0.000 0.291 100 A C 0.609 178.132 177.584 -0.102 0.000 1.086 100 A CA 0.130 52.127 52.037 -0.067 0.000 0.677 100 A CB 0.126 19.101 19.000 -0.042 0.000 1.278 100 A HN 0.169 nan 8.150 nan 0.000 0.414 101 T N -2.003 112.473 114.554 -0.130 0.000 3.088 101 T HA 0.316 4.669 4.350 0.006 0.000 0.259 101 T C 0.731 175.366 174.700 -0.108 0.000 1.122 101 T CA 1.416 63.428 62.100 -0.145 0.000 1.095 101 T CB -0.716 68.042 68.868 -0.183 0.000 0.930 101 T HN 1.741 nan 8.240 nan 0.000 0.508 102 T N -2.964 111.541 114.554 -0.083 0.000 2.883 102 T HA 0.785 5.138 4.350 0.006 0.000 0.296 102 T C 1.323 175.996 174.700 -0.045 0.000 1.117 102 T CA -0.394 61.666 62.100 -0.066 0.000 1.006 102 T CB 1.544 70.382 68.868 -0.050 0.000 1.191 102 T HN -0.013 nan 8.240 nan 0.000 0.508 103 A N 0.741 123.535 122.820 -0.044 0.000 1.908 103 A HA -0.055 4.269 4.320 0.006 0.000 0.218 103 A C 2.010 179.651 177.584 0.095 0.000 1.181 103 A CA 2.025 54.073 52.037 0.019 0.000 0.627 103 A CB -1.143 17.850 19.000 -0.011 0.000 0.818 103 A HN 0.934 nan 8.150 nan 0.000 0.445 104 E N -0.351 119.873 120.200 0.039 0.000 2.085 104 E HA -0.065 4.289 4.350 0.006 0.000 0.194 104 E C 2.116 178.723 176.600 0.012 0.000 0.994 104 E CA 1.243 57.659 56.400 0.026 0.000 0.801 104 E CB -0.603 29.102 29.700 0.007 0.000 0.743 104 E HN 0.567 nan 8.360 nan 0.000 0.453 105 G N 0.231 109.030 108.800 -0.001 0.000 2.422 105 G HA2 -0.219 3.745 3.960 0.006 0.000 0.218 105 G HA3 -0.219 3.745 3.960 0.006 0.000 0.218 105 G C 0.854 175.754 174.900 0.001 0.000 1.146 105 G CA 0.670 45.764 45.100 -0.010 0.000 0.769 105 G HN 0.273 nan 8.290 nan 0.000 0.547 109 I N 1.239 121.816 120.570 0.011 0.000 2.252 109 I HA -0.215 3.959 4.170 0.006 0.000 0.245 109 I C 2.249 178.399 176.117 0.054 0.000 1.102 109 I CA 1.348 62.665 61.300 0.028 0.000 1.385 109 I CB -0.094 37.925 38.000 0.032 0.000 1.064 109 I HN -0.044 nan 8.210 nan 0.000 0.414 110 V N 0.690 120.647 119.914 0.071 0.000 2.287 110 V HA -0.287 3.836 4.120 0.006 0.000 0.248 110 V C 2.510 178.641 176.094 0.061 0.000 1.053 110 V CA 1.861 64.253 62.300 0.152 0.000 1.027 110 V CB -0.612 31.320 31.823 0.182 0.000 0.646 110 V HN 0.422 nan 8.190 nan 0.000 0.447 111 E N -0.308 119.899 120.200 0.012 0.000 2.085 111 E HA -0.211 4.142 4.350 0.006 0.000 0.194 111 E C 2.276 178.833 176.600 -0.071 0.000 0.994 111 E CA 1.226 57.604 56.400 -0.036 0.000 0.801 111 E CB -0.187 29.498 29.700 -0.026 0.000 0.743 111 E HN 0.613 nan 8.360 nan 0.000 0.453 112 E N 0.609 120.782 120.200 -0.046 0.000 2.107 112 E HA -0.151 4.202 4.350 0.006 0.000 0.191 112 E C 1.945 178.493 176.600 -0.087 0.000 0.982 112 E CA 0.555 56.921 56.400 -0.056 0.000 0.809 112 E CB -0.175 29.509 29.700 -0.028 0.000 0.756 112 E HN 0.417 nan 8.360 nan 0.000 0.459 113 E N 0.721 120.872 120.200 -0.080 0.000 2.072 113 E HA -0.109 4.245 4.350 0.006 0.000 0.191 113 E C 2.150 178.485 176.600 -0.442 0.000 0.985 113 E CA 0.518 56.847 56.400 -0.118 0.000 0.801 113 E CB -0.039 29.694 29.700 0.055 0.000 0.750 113 E HN 0.174 nan 8.360 nan 0.000 0.452 114 I N 0.995 121.179 120.570 -0.643 0.000 2.335 114 I HA -0.281 3.893 4.170 0.006 0.000 0.251 114 I C 2.188 178.002 176.117 -0.505 0.000 1.129 114 I CA 1.148 61.832 61.300 -1.027 0.000 1.402 114 I CB -0.167 37.437 38.000 -0.660 0.000 1.069 114 I HN 0.084 nan 8.210 nan 0.000 0.424 115 K N 0.208 120.443 120.400 -0.275 0.000 2.209 115 K HA -0.101 4.222 4.320 0.006 0.000 0.204 115 K C 1.987 178.528 176.600 -0.097 0.000 1.048 115 K CA 0.990 57.190 56.287 -0.146 0.000 0.940 115 K CB -0.098 32.343 32.500 -0.098 0.000 0.729 115 K HN 0.182 nan 8.250 nan 0.000 0.451 116 V N 0.112 119.968 119.914 -0.096 0.000 2.515 116 V HA -0.098 4.026 4.120 0.006 0.000 0.250 116 V C 1.671 177.791 176.094 0.044 0.000 1.058 116 V CA 1.824 64.112 62.300 -0.020 0.000 1.064 116 V CB -0.609 31.215 31.823 0.002 0.000 0.675 116 V HN 0.677 nan 8.190 nan 0.000 0.461 117 G N 0.782 109.654 108.800 0.121 0.000 2.175 117 G HA2 -0.267 3.697 3.960 0.006 0.000 0.244 117 G HA3 -0.267 3.697 3.960 0.006 0.000 0.244 117 G C 0.209 175.272 174.900 0.270 0.000 0.982 117 G CA 0.487 45.720 45.100 0.222 0.000 0.641 117 G HN 0.781 nan 8.290 nan 0.000 0.527 118 K N -0.751 119.824 120.400 0.292 0.000 2.536 118 K HA 0.704 5.028 4.320 0.006 0.000 0.269 118 K C -0.488 176.272 176.600 0.267 0.000 0.965 118 K CA -1.304 55.077 56.287 0.157 0.000 0.860 118 K CB 1.325 33.881 32.500 0.093 0.000 1.423 118 K HN 0.044 nan 8.250 nan 0.000 0.438 119 R N 2.209 122.780 120.500 0.119 0.000 2.316 119 R HA 0.192 4.535 4.340 0.006 0.000 0.314 119 R C 0.386 176.852 176.300 0.277 0.000 1.069 119 R CA -0.146 56.087 56.100 0.220 0.000 0.959 119 R CB 0.291 30.657 30.300 0.110 0.000 0.987 119 R HN 0.654 nan 8.270 nan 0.000 0.446 120 L N 1.902 123.297 121.223 0.288 0.000 2.537 120 L HA 0.172 4.516 4.340 0.006 0.000 0.224 120 L C 0.333 177.401 176.870 0.330 0.000 1.065 120 L CA 0.289 55.297 54.840 0.281 0.000 0.860 120 L CB 0.532 42.655 42.059 0.107 0.000 1.086 120 L HN 0.218 nan 8.230 nan 0.000 0.482 121 V N 0.974 121.064 119.914 0.294 0.000 2.370 121 V HA 0.261 4.385 4.120 0.006 0.000 0.279 121 V C -0.287 175.949 176.094 0.236 0.000 1.029 121 V CA -0.391 62.053 62.300 0.240 0.000 0.870 121 V CB 1.390 33.324 31.823 0.185 0.000 0.984 121 V HN 0.192 nan 8.190 nan 0.000 0.451 122 Q N 3.819 123.735 119.800 0.193 0.000 2.331 122 Q HA 0.642 4.985 4.340 0.006 0.000 0.267 122 Q C -1.495 174.370 176.000 -0.224 0.000 1.006 122 Q CA -0.508 55.365 55.803 0.117 0.000 0.818 122 Q CB 2.176 31.117 28.738 0.337 0.000 1.276 122 Q HN 0.595 nan 8.270 nan 0.000 0.450 123 V N 2.723 122.509 119.914 -0.214 0.000 2.539 123 V HA 0.393 4.517 4.120 0.006 0.000 0.292 123 V C 0.977 176.729 176.094 -0.570 0.000 1.045 123 V CA -0.307 61.718 62.300 -0.458 0.000 0.945 123 V CB 1.584 33.225 31.823 -0.303 0.000 0.993 123 V HN 0.987 nan 8.190 nan 0.000 0.464 124 G N 3.370 111.670 108.800 -0.834 0.000 3.392 124 G HA2 0.173 4.137 3.960 0.006 0.000 0.247 124 G HA3 0.173 4.137 3.960 0.006 0.000 0.247 124 G C -0.038 174.727 174.900 -0.226 0.000 1.161 124 G CA 0.002 44.826 45.100 -0.460 0.000 1.739 124 G HN 0.348 nan 8.290 nan 0.000 0.619 128 R N 0.438 120.684 120.500 -0.423 0.000 2.241 128 R HA -0.039 4.304 4.340 0.006 0.000 0.224 128 R C 0.799 176.831 176.300 -0.447 0.000 1.101 128 R CA 1.375 57.039 56.100 -0.727 0.000 0.995 128 R CB -0.067 29.424 30.300 -1.348 0.000 0.870 128 R HN 0.237 nan 8.270 nan 0.000 0.463 129 Y N 0.260 120.501 120.300 -0.098 0.000 2.457 129 Y HA 0.093 4.648 4.550 0.007 0.000 0.263 129 Y C 0.735 176.702 175.900 0.111 0.000 1.164 129 Y CA -0.549 57.563 58.100 0.021 0.000 1.274 129 Y CB 0.229 38.693 38.460 0.006 0.000 1.097 129 Y HN -0.016 nan 8.280 nan 0.000 0.523 130 D N 0.513 121.085 120.400 0.286 0.000 2.389 130 D HA -0.043 4.600 4.640 0.006 0.000 0.247 130 D C 1.258 177.745 176.300 0.312 0.000 1.128 130 D CA 0.650 54.867 54.000 0.362 0.000 0.884 130 D CB 1.551 42.696 40.800 0.576 0.000 1.194 130 D HN 0.300 nan 8.370 nan 0.000 0.441 131 S N 2.576 118.415 115.700 0.232 0.000 2.383 131 S HA -0.128 4.345 4.470 0.006 0.000 0.229 131 S C 1.985 176.669 174.600 0.141 0.000 1.030 131 S CA 1.087 59.388 58.200 0.168 0.000 1.002 131 S CB -0.504 62.768 63.200 0.120 0.000 0.829 131 S HN 0.625 nan 8.310 nan 0.000 0.467 132 G N 0.108 108.980 108.800 0.120 0.000 2.402 132 G HA2 -0.100 3.864 3.960 0.006 0.000 0.216 132 G HA3 -0.100 3.864 3.960 0.006 0.000 0.216 132 G C 1.192 176.085 174.900 -0.012 0.000 1.162 132 G CA 0.761 45.865 45.100 0.007 0.000 0.777 132 G HN 0.584 nan 8.290 nan 0.000 0.539 133 Y N 0.492 120.888 120.300 0.160 0.000 2.242 133 Y HA -0.050 4.503 4.550 0.006 0.000 0.291 133 Y C 3.024 179.049 175.900 0.208 0.000 1.137 133 Y CA 0.722 58.939 58.100 0.195 0.000 1.181 133 Y CB -0.396 38.215 38.460 0.252 0.000 0.989 133 Y HN 0.039 nan 8.280 nan 0.000 0.527 134 V N -0.021 120.099 119.914 0.343 0.000 2.343 134 V HA -0.345 3.778 4.120 0.006 0.000 0.247 134 V C 2.069 178.242 176.094 0.131 0.000 1.051 134 V CA 2.050 64.504 62.300 0.256 0.000 1.036 134 V CB -0.675 31.273 31.823 0.209 0.000 0.654 134 V HN 0.443 nan 8.190 nan 0.000 0.451 135 Q N -0.507 119.350 119.800 0.095 0.000 2.084 135 Q HA -0.152 4.191 4.340 0.006 0.000 0.202 135 Q C 2.319 178.323 176.000 0.008 0.000 0.978 135 Q CA 1.546 57.372 55.803 0.039 0.000 0.844 135 Q CB -0.257 28.494 28.738 0.023 0.000 0.898 135 Q HN 0.547 nan 8.270 nan 0.000 0.426 136 L N 0.545 121.771 121.223 0.005 0.000 2.012 136 L HA -0.234 4.110 4.340 0.006 0.000 0.210 136 L C 2.472 179.304 176.870 -0.063 0.000 1.073 136 L CA 1.179 56.003 54.840 -0.026 0.000 0.748 136 L CB -0.402 41.647 42.059 -0.017 0.000 0.891 136 L HN 0.128 nan 8.230 nan 0.000 0.431 137 K N 0.650 120.997 120.400 -0.090 0.000 2.057 137 K HA -0.250 4.074 4.320 0.006 0.000 0.207 137 K C 1.959 178.468 176.600 -0.152 0.000 1.049 137 K CA 1.683 57.820 56.287 -0.250 0.000 0.931 137 K CB -0.131 32.104 32.500 -0.442 0.000 0.714 137 K HN 0.142 nan 8.250 nan 0.000 0.440 138 E N -0.041 120.119 120.200 -0.066 0.000 2.077 138 E HA -0.098 4.256 4.350 0.006 0.000 0.193 138 E C 1.700 178.278 176.600 -0.036 0.000 0.989 138 E CA 1.613 57.991 56.400 -0.036 0.000 0.800 138 E CB -0.482 29.218 29.700 -0.001 0.000 0.746 138 E HN 0.341 nan 8.360 nan 0.000 0.452 139 A N 0.482 123.279 122.820 -0.038 0.000 1.902 139 A HA -0.140 4.184 4.320 0.006 0.000 0.217 139 A C 2.324 179.880 177.584 -0.047 0.000 1.181 139 A CA 1.531 53.546 52.037 -0.036 0.000 0.623 139 A CB -0.789 18.188 19.000 -0.039 0.000 0.818 139 A HN 0.348 nan 8.150 nan 0.000 0.443 140 L N -0.553 120.627 121.223 -0.070 0.000 2.046 140 L HA -0.182 4.162 4.340 0.006 0.000 0.208 140 L C 1.929 178.780 176.870 -0.032 0.000 1.077 140 L CA 1.442 56.238 54.840 -0.073 0.000 0.747 140 L CB -0.615 41.376 42.059 -0.113 0.000 0.896 140 L HN 0.283 nan 8.230 nan 0.000 0.432 141 D N -0.308 120.059 120.400 -0.056 0.000 2.264 141 D HA -0.121 4.523 4.640 0.006 0.000 0.208 141 D C 1.512 177.818 176.300 0.010 0.000 0.966 141 D CA 0.841 54.820 54.000 -0.034 0.000 0.864 141 D CB -0.198 40.563 40.800 -0.065 0.000 0.933 141 D HN 0.252 nan 8.370 nan 0.000 0.499 142 N N 0.014 118.724 118.700 0.017 0.000 2.322 142 N HA -0.059 4.685 4.740 0.006 0.000 0.194 142 N C -0.157 175.413 175.510 0.099 0.000 1.126 142 N CA 0.109 53.181 53.050 0.037 0.000 0.845 142 N CB 0.031 38.528 38.487 0.016 0.000 0.976 142 N HN 0.183 nan 8.380 nan 0.000 0.475 143 H N -1.079 117.969 119.070 -0.037 0.000 2.820 143 H HA -0.127 4.433 4.556 0.006 0.000 0.295 143 H C 1.056 176.368 175.328 -0.027 0.000 1.187 143 H CA 0.238 56.267 56.048 -0.033 0.000 1.144 143 H CB -1.518 28.228 29.762 -0.027 0.000 1.354 143 H HN -0.079 nan 8.280 nan 0.000 0.395 144 V N 0.160 120.050 119.914 -0.039 0.000 2.469 144 V HA -0.256 3.867 4.120 0.006 0.000 0.251 144 V C 2.314 178.347 176.094 -0.101 0.000 1.064 144 V CA 2.227 64.496 62.300 -0.051 0.000 1.066 144 V CB -0.480 31.320 31.823 -0.039 0.000 0.667 144 V HN 0.728 nan 8.190 nan 0.000 0.461 145 I N -2.803 117.665 120.570 -0.171 0.000 3.974 145 I HA 0.674 4.847 4.170 0.006 0.000 0.334 145 I C 0.920 176.884 176.117 -0.256 0.000 1.437 145 I CA 0.284 61.483 61.300 -0.167 0.000 1.113 145 I CB -0.064 37.864 38.000 -0.121 0.000 1.063 145 I HN 0.257 nan 8.210 nan 0.000 0.400 146 G N 2.036 110.533 108.800 -0.505 0.000 2.598 146 G HA2 -0.212 3.752 3.960 0.006 0.000 0.244 146 G HA3 -0.212 3.752 3.960 0.006 0.000 0.244 146 G C -0.462 174.090 174.900 -0.580 0.000 1.302 146 G CA -0.345 44.346 45.100 -0.682 0.000 0.903 146 G HN 0.426 nan 8.290 nan 0.000 0.575 147 E N 1.766 121.838 120.200 -0.214 0.000 2.376 147 E HA 0.300 4.654 4.350 0.006 0.000 0.266 147 E C -1.987 174.564 176.600 -0.081 0.000 1.009 147 E CA -1.077 55.286 56.400 -0.062 0.000 0.902 147 E CB 0.623 30.336 29.700 0.022 0.000 0.972 147 E HN 0.212 nan 8.360 nan 0.000 0.439 148 P HA 0.099 nan 4.420 nan 0.000 0.271 148 P C -0.318 176.957 177.300 -0.041 0.000 1.216 148 P CA 0.282 63.346 63.100 -0.061 0.000 0.776 148 P CB 0.569 32.238 31.700 -0.052 0.000 0.881 152 H N 4.598 123.687 119.070 0.032 0.000 2.587 152 H HA 0.666 5.226 4.556 0.006 0.000 0.325 152 H C -0.604 174.749 175.328 0.042 0.000 1.012 152 H CA -0.728 55.338 56.048 0.030 0.000 1.213 152 H CB 1.886 31.659 29.762 0.019 0.000 1.431 152 H HN 0.804 nan 8.280 nan 0.000 0.492 153 C N 1.318 120.713 119.300 0.159 0.000 3.171 153 C HA 1.008 5.472 4.460 0.006 0.000 0.308 153 C C -0.363 174.700 174.990 0.122 0.000 1.334 153 C CA -0.887 58.208 59.018 0.129 0.000 1.473 153 C CB 1.059 28.876 27.740 0.128 0.000 1.866 153 C HN 0.969 nan 8.230 nan 0.000 0.465 154 A N 0.288 123.180 122.820 0.119 0.000 2.486 154 A HA 0.802 5.125 4.320 0.006 0.000 0.300 154 A C -1.405 176.264 177.584 0.141 0.000 1.048 154 A CA -0.241 51.874 52.037 0.129 0.000 0.696 154 A CB 0.988 20.059 19.000 0.119 0.000 1.278 154 A HN 1.224 nan 8.150 nan 0.000 0.405 155 H N 1.685 120.782 119.070 0.046 0.000 2.762 155 H HA 0.564 5.124 4.556 0.006 0.000 0.310 155 H C -0.445 174.854 175.328 -0.049 0.000 1.004 155 H CA -0.558 55.487 56.048 -0.005 0.000 1.267 155 H CB 0.488 30.286 29.762 0.060 0.000 1.437 155 H HN 0.671 nan 8.280 nan 0.000 0.498 156 R N 3.602 124.129 120.500 0.045 0.000 2.637 156 R HA 0.300 4.644 4.340 0.006 0.000 0.291 156 R C -1.088 175.079 176.300 -0.221 0.000 0.963 156 R CA -1.004 55.037 56.100 -0.099 0.000 0.901 156 R CB 2.016 32.230 30.300 -0.143 0.000 1.160 156 R HN 0.561 nan 8.270 nan 0.000 0.457 157 N N 1.404 119.997 118.700 -0.179 0.000 2.242 157 N HA 0.360 5.104 4.740 0.006 0.000 0.292 157 N C -2.323 173.075 175.510 -0.186 0.000 1.125 157 N CA -1.813 51.229 53.050 -0.013 0.000 0.783 157 N CB 2.360 40.898 38.487 0.086 0.000 1.558 157 N HN 0.086 nan 8.380 nan 0.000 0.472 158 P HA 0.037 nan 4.420 nan 0.000 0.216 158 P C -0.315 176.887 177.300 -0.163 0.000 1.153 158 P CA 1.061 64.056 63.100 -0.176 0.000 0.844 158 P CB 0.252 31.906 31.700 -0.076 0.000 0.787 159 T N -1.868 112.622 114.554 -0.107 0.000 2.886 159 T HA 0.463 4.816 4.350 0.006 0.000 0.330 159 T C -1.642 172.997 174.700 -0.101 0.000 1.488 159 T CA -0.719 61.319 62.100 -0.103 0.000 1.054 159 T CB 0.891 69.726 68.868 -0.055 0.000 1.348 159 T HN -0.176 nan 8.240 nan 0.000 0.489 160 V N 1.162 120.996 119.914 -0.134 0.000 3.019 160 V HA 1.052 5.176 4.120 0.006 0.000 0.317 160 V C 0.880 176.970 176.094 -0.006 0.000 1.094 160 V CA -0.359 61.859 62.300 -0.138 0.000 1.000 160 V CB 1.293 32.849 31.823 -0.446 0.000 1.060 160 V HN 1.133 nan 8.190 nan 0.000 0.443 161 G N 0.839 109.680 108.800 0.068 0.000 2.634 161 G HA2 0.280 4.244 3.960 0.006 0.000 0.255 161 G HA3 0.280 4.244 3.960 0.006 0.000 0.255 161 G C 0.469 175.461 174.900 0.153 0.000 1.205 161 G CA 0.424 45.586 45.100 0.105 0.000 0.884 161 G HN 1.098 nan 8.290 nan 0.000 0.549 162 D N -0.741 119.739 120.400 0.133 0.000 2.350 162 D HA -0.106 4.537 4.640 0.006 0.000 0.216 162 D C 1.147 177.544 176.300 0.163 0.000 0.968 162 D CA 0.596 54.696 54.000 0.167 0.000 0.894 162 D CB -0.042 40.821 40.800 0.104 0.000 0.909 162 D HN 0.217 nan 8.370 nan 0.000 0.520 163 N N -0.824 117.960 118.700 0.140 0.000 2.336 163 N HA -0.018 4.726 4.740 0.006 0.000 0.189 163 N C -0.510 175.097 175.510 0.162 0.000 1.113 163 N CA -0.162 52.944 53.050 0.094 0.000 0.858 163 N CB -0.265 38.257 38.487 0.059 0.000 0.970 163 N HN 0.339 nan 8.380 nan 0.000 0.471 164 Y N 2.258 122.638 120.300 0.132 0.000 2.436 164 Y HA 0.099 4.652 4.550 0.006 0.000 0.336 164 Y C 0.788 176.815 175.900 0.211 0.000 1.049 164 Y CA -0.344 57.832 58.100 0.127 0.000 1.294 164 Y CB 0.391 38.905 38.460 0.090 0.000 1.179 164 Y HN -0.060 nan 8.280 nan 0.000 0.520 165 T N 0.364 114.895 114.554 -0.038 0.000 2.949 165 T HA 0.224 4.578 4.350 0.006 0.000 0.287 165 T C 1.019 175.710 174.700 -0.016 0.000 1.034 165 T CA -0.479 61.673 62.100 0.086 0.000 1.018 165 T CB 1.518 70.401 68.868 0.026 0.000 1.135 165 T HN 0.584 nan 8.240 nan 0.000 0.532 166 T N 1.540 116.135 114.554 0.069 0.000 2.699 166 T HA -0.098 4.256 4.350 0.006 0.000 0.268 166 T C 0.976 175.691 174.700 0.026 0.000 1.036 166 T CA 1.802 63.945 62.100 0.072 0.000 1.147 166 T CB -0.719 68.186 68.868 0.062 0.000 0.862 166 T HN 0.884 nan 8.240 nan 0.000 0.446 170 V N 0.120 120.031 119.914 -0.006 0.000 2.492 170 V HA -0.044 4.079 4.120 0.006 0.000 0.241 170 V C 2.406 178.473 176.094 -0.046 0.000 1.041 170 V CA 1.895 64.178 62.300 -0.028 0.000 1.057 170 V CB -0.007 31.790 31.823 -0.044 0.000 0.711 170 V HN 0.298 nan 8.190 nan 0.000 0.468 171 V N 0.443 120.317 119.914 -0.067 0.000 2.343 171 V HA -0.211 3.913 4.120 0.006 0.000 0.247 171 V C 1.955 178.010 176.094 -0.066 0.000 1.051 171 V CA 2.259 64.512 62.300 -0.078 0.000 1.036 171 V CB -0.474 31.290 31.823 -0.099 0.000 0.654 171 V HN 0.556 nan 8.190 nan 0.000 0.451 172 D N -1.675 118.693 120.400 -0.054 0.000 2.422 172 D HA 0.047 4.691 4.640 0.006 0.000 0.218 172 D C 2.060 178.407 176.300 0.077 0.000 1.047 172 D CA 0.962 54.957 54.000 -0.008 0.000 0.885 172 D CB 0.612 41.398 40.800 -0.022 0.000 1.035 172 D HN 0.385 nan 8.370 nan 0.000 0.502 173 T N 0.667 115.259 114.554 0.063 0.000 3.146 173 T HA 0.047 4.401 4.350 0.006 0.000 0.235 173 T C 1.691 176.468 174.700 0.129 0.000 0.985 173 T CA -0.107 62.013 62.100 0.033 0.000 1.265 173 T CB -0.075 68.726 68.868 -0.110 0.000 0.946 173 T HN -0.075 nan 8.240 nan 0.000 0.418 174 L N 2.165 123.427 121.223 0.065 0.000 2.362 174 L HA 0.121 4.465 4.340 0.006 0.000 0.219 174 L C 2.290 179.195 176.870 0.059 0.000 1.134 174 L CA 0.868 55.772 54.840 0.106 0.000 0.807 174 L CB -0.568 41.509 42.059 0.031 0.000 0.927 174 L HN 0.098 nan 8.230 nan 0.000 0.447 175 V N -0.552 119.360 119.914 -0.004 0.000 2.453 175 V HA -0.342 3.781 4.120 0.006 0.000 0.252 175 V C 2.489 178.470 176.094 -0.189 0.000 1.068 175 V CA 2.044 64.281 62.300 -0.105 0.000 1.070 175 V CB -0.652 31.109 31.823 -0.104 0.000 0.664 175 V HN 0.643 nan 8.190 nan 0.000 0.461 176 H N -0.248 118.855 119.070 0.056 0.000 2.357 176 H HA -0.116 4.444 4.556 0.006 0.000 0.301 176 H C 2.350 177.608 175.328 -0.117 0.000 1.082 176 H CA 1.976 58.010 56.048 -0.023 0.000 1.342 176 H CB -0.064 29.718 29.762 0.033 0.000 1.389 176 H HN 0.490 nan 8.280 nan 0.000 0.511 177 E N 0.746 121.006 120.200 0.100 0.000 2.077 177 E HA -0.084 4.269 4.350 0.006 0.000 0.193 177 E C 2.416 179.019 176.600 0.007 0.000 0.989 177 E CA 0.458 56.891 56.400 0.056 0.000 0.800 177 E CB -0.263 29.504 29.700 0.111 0.000 0.746 177 E HN 0.398 nan 8.360 nan 0.000 0.452 178 I N 0.712 121.258 120.570 -0.040 0.000 2.208 178 I HA -0.301 3.873 4.170 0.006 0.000 0.245 178 I C 2.095 178.254 176.117 0.070 0.000 1.097 178 I CA 1.676 62.964 61.300 -0.020 0.000 1.363 178 I CB -0.176 37.758 38.000 -0.110 0.000 1.051 178 I HN 0.148 nan 8.210 nan 0.000 0.413 179 D N 0.081 120.315 120.400 -0.276 0.000 2.103 179 D HA -0.169 4.474 4.640 0.006 0.000 0.199 179 D C 2.163 178.230 176.300 -0.388 0.000 0.978 179 D CA 0.982 54.692 54.000 -0.484 0.000 0.829 179 D CB 0.092 40.074 40.800 -1.364 0.000 0.981 179 D HN 0.064 nan 8.370 nan 0.000 0.464 180 V N 0.081 119.831 119.914 -0.274 0.000 2.548 180 V HA -0.072 4.052 4.120 0.006 0.000 0.249 180 V C 2.195 178.307 176.094 0.029 0.000 1.055 180 V CA 1.092 63.295 62.300 -0.161 0.000 1.065 180 V CB -0.276 31.348 31.823 -0.333 0.000 0.681 180 V HN 0.314 nan 8.190 nan 0.000 0.462 181 L N 0.211 121.471 121.223 0.062 0.000 2.072 181 L HA -0.125 4.218 4.340 0.006 0.000 0.205 181 L C 2.543 179.469 176.870 0.093 0.000 1.079 181 L CA 1.975 56.898 54.840 0.139 0.000 0.752 181 L CB -0.953 41.235 42.059 0.215 0.000 0.906 181 L HN 0.665 nan 8.230 nan 0.000 0.436 182 H N -2.422 116.690 119.070 0.071 0.000 2.423 182 H HA -0.236 4.323 4.556 0.006 0.000 0.297 182 H C 1.987 177.315 175.328 0.001 0.000 1.075 182 H CA 1.137 57.101 56.048 -0.141 0.000 1.342 182 H CB -0.739 28.701 29.762 -0.536 0.000 1.395 182 H HN 0.420 nan 8.280 nan 0.000 0.530 183 W N 1.748 122.682 121.300 -0.609 0.000 2.355 183 W HA -0.090 4.574 4.660 0.007 0.000 0.309 183 W C 1.699 178.133 176.519 -0.140 0.000 1.206 183 W CA 1.603 58.744 57.345 -0.339 0.000 1.284 183 W CB -0.490 28.734 29.460 -0.394 0.000 1.145 183 W HN 0.227 nan 8.180 nan 0.000 0.502 184 L N 0.543 121.618 121.223 -0.246 0.000 2.012 184 L HA -0.222 4.122 4.340 0.006 0.000 0.210 184 L C 2.268 178.965 176.870 -0.289 0.000 1.073 184 L CA 1.954 56.553 54.840 -0.400 0.000 0.748 184 L CB -1.194 40.802 42.059 -0.106 0.000 0.891 184 L HN 0.122 nan 8.230 nan 0.000 0.431 185 V N -4.503 115.325 119.914 -0.142 0.000 3.621 185 V HA 0.218 4.341 4.120 0.006 0.000 0.285 185 V C 0.757 176.810 176.094 -0.069 0.000 1.346 185 V CA 0.063 62.309 62.300 -0.089 0.000 1.104 185 V CB -0.575 31.227 31.823 -0.034 0.000 0.913 185 V HN 0.647 nan 8.190 nan 0.000 0.432 186 N N 1.531 120.185 118.700 -0.075 0.000 2.688 186 N HA -0.208 4.536 4.740 0.006 0.000 0.258 186 N C -0.711 174.798 175.510 -0.002 0.000 1.016 186 N CA 1.325 54.362 53.050 -0.022 0.000 0.747 186 N CB -1.420 37.041 38.487 -0.043 0.000 0.895 186 N HN 0.900 nan 8.380 nan 0.000 0.543 187 D N -0.509 119.887 120.400 -0.005 0.000 2.570 187 D HA 0.402 5.045 4.640 0.006 0.000 0.244 187 D C -1.213 175.020 176.300 -0.112 0.000 1.178 187 D CA -0.414 53.567 54.000 -0.032 0.000 0.881 187 D CB 1.101 41.888 40.800 -0.021 0.000 1.453 187 D HN 0.117 nan 8.370 nan 0.000 0.447 188 D N 0.649 120.980 120.400 -0.115 0.000 2.198 188 D HA 0.219 4.863 4.640 0.006 0.000 0.247 188 D C -0.226 175.972 176.300 -0.170 0.000 1.010 188 D CA -0.209 53.668 54.000 -0.205 0.000 0.880 188 D CB 0.736 41.499 40.800 -0.063 0.000 1.209 188 D HN 0.253 nan 8.370 nan 0.000 0.451 189 Y N 0.670 120.947 120.300 -0.038 0.000 2.397 189 Y HA 0.098 4.651 4.550 0.006 0.000 0.335 189 Y C 1.705 177.585 175.900 -0.033 0.000 1.213 189 Y CA -0.080 57.998 58.100 -0.036 0.000 1.391 189 Y CB 0.895 39.315 38.460 -0.067 0.000 1.293 189 Y HN 0.502 nan 8.280 nan 0.000 0.557 190 E N 0.348 120.642 120.200 0.156 0.000 2.399 190 E HA 0.148 4.502 4.350 0.006 0.000 0.206 190 E C -0.477 176.148 176.600 0.042 0.000 0.812 190 E CA 0.455 56.899 56.400 0.074 0.000 1.138 190 E CB 0.576 30.310 29.700 0.057 0.000 1.140 190 E HN 0.595 nan 8.360 nan 0.000 0.536 191 S N -0.574 115.145 115.700 0.031 0.000 2.570 191 S HA 0.650 5.124 4.470 0.006 0.000 0.270 191 S C -1.042 173.534 174.600 -0.040 0.000 1.149 191 S CA -0.837 57.359 58.200 -0.007 0.000 0.837 191 S CB 2.261 65.459 63.200 -0.004 0.000 1.124 191 S HN -0.047 nan 8.310 nan 0.000 0.465 192 V N 1.330 121.209 119.914 -0.059 0.000 2.925 192 V HA 0.716 4.840 4.120 0.006 0.000 0.311 192 V C -0.919 175.131 176.094 -0.072 0.000 1.104 192 V CA -0.527 61.722 62.300 -0.085 0.000 0.954 192 V CB 1.840 33.593 31.823 -0.117 0.000 1.022 192 V HN 1.017 nan 8.190 nan 0.000 0.427 193 Q N 1.682 121.433 119.800 -0.081 0.000 2.315 193 Q HA 0.732 5.076 4.340 0.006 0.000 0.273 193 Q C -2.231 173.697 176.000 -0.121 0.000 1.053 193 Q CA -0.445 55.307 55.803 -0.084 0.000 0.817 193 Q CB 2.760 31.460 28.738 -0.064 0.000 1.326 193 Q HN 0.593 nan 8.270 nan 0.000 0.423 194 V N 4.985 124.801 119.914 -0.163 0.000 2.459 194 V HA 0.566 4.690 4.120 0.006 0.000 0.295 194 V C -0.341 175.536 176.094 -0.362 0.000 1.029 194 V CA -0.530 61.600 62.300 -0.284 0.000 0.874 194 V CB 1.647 33.256 31.823 -0.358 0.000 0.985 194 V HN 0.676 nan 8.190 nan 0.000 0.438 195 I N 4.356 124.699 120.570 -0.378 0.000 2.465 195 I HA 0.455 4.629 4.170 0.006 0.000 0.291 195 I C -1.374 174.527 176.117 -0.360 0.000 1.014 195 I CA -0.644 60.480 61.300 -0.294 0.000 1.093 195 I CB 2.003 39.922 38.000 -0.135 0.000 1.267 195 I HN 0.477 nan 8.210 nan 0.000 0.431 196 Y N 5.703 125.989 120.300 -0.023 0.000 2.369 196 Y HA 0.468 5.021 4.550 0.006 0.000 0.337 196 Y C -2.012 173.865 175.900 -0.039 0.000 0.961 196 Y CA -2.377 55.705 58.100 -0.030 0.000 1.186 196 Y CB 0.327 38.773 38.460 -0.024 0.000 1.139 196 Y HN 0.373 nan 8.280 nan 0.000 0.494 197 P HA 0.083 nan 4.420 nan 0.000 0.273 197 P C -0.578 176.735 177.300 0.021 0.000 1.250 197 P CA -0.943 62.169 63.100 0.020 0.000 0.793 197 P CB 0.629 32.305 31.700 -0.040 0.000 1.011 198 K N 1.147 121.542 120.400 -0.008 0.000 2.502 198 K HA -0.174 4.149 4.320 0.006 0.000 0.268 198 K C 0.285 176.860 176.600 -0.041 0.000 1.025 198 K CA 0.554 56.827 56.287 -0.022 0.000 1.139 198 K CB 0.071 32.553 32.500 -0.029 0.000 0.810 198 K HN 0.286 nan 8.250 nan 0.000 0.483 199 K N 3.190 123.570 120.400 -0.034 0.000 2.401 199 K HA -0.026 4.298 4.320 0.006 0.000 0.278 199 K C -0.343 176.238 176.600 -0.032 0.000 1.018 199 K CA -0.136 56.127 56.287 -0.039 0.000 0.981 199 K CB 0.822 33.298 32.500 -0.040 0.000 0.933 199 K HN 0.580 nan 8.250 nan 0.000 0.477 200 S N 2.519 118.204 115.700 -0.026 0.000 2.564 200 S HA 0.033 4.507 4.470 0.006 0.000 0.278 200 S C 1.091 175.721 174.600 0.050 0.000 1.333 200 S CA -0.324 57.894 58.200 0.031 0.000 1.048 200 S CB 0.738 64.029 63.200 0.152 0.000 0.900 200 S HN 0.758 nan 8.310 nan 0.000 0.505 201 K N 3.491 123.924 120.400 0.054 0.000 2.281 201 K HA -0.101 4.223 4.320 0.006 0.000 0.203 201 K C 0.680 177.310 176.600 0.049 0.000 1.046 201 K CA 1.470 57.783 56.287 0.043 0.000 0.938 201 K CB -0.301 32.224 32.500 0.041 0.000 0.737 201 K HN 0.466 nan 8.250 nan 0.000 0.458 202 N N 0.953 119.701 118.700 0.079 0.000 2.467 202 N HA 0.055 4.799 4.740 0.006 0.000 0.184 202 N C -0.027 175.507 175.510 0.040 0.000 1.106 202 N CA 0.626 53.712 53.050 0.059 0.000 0.892 202 N CB 0.438 38.964 38.487 0.065 0.000 0.969 202 N HN 0.345 nan 8.380 nan 0.000 0.454 203 A N 0.662 123.508 122.820 0.043 0.000 2.306 203 A HA 0.539 4.863 4.320 0.006 0.000 0.314 203 A C 0.290 177.854 177.584 -0.035 0.000 1.164 203 A CA -0.565 51.472 52.037 0.000 0.000 0.822 203 A CB 0.623 19.627 19.000 0.007 0.000 1.130 203 A HN 0.146 nan 8.150 nan 0.000 0.496 204 L N 2.530 123.708 121.223 -0.075 0.000 2.473 204 L HA 0.154 4.498 4.340 0.006 0.000 0.268 204 L C -1.281 175.511 176.870 -0.130 0.000 1.215 204 L CA -1.354 53.447 54.840 -0.065 0.000 0.823 204 L CB 0.538 42.600 42.059 0.005 0.000 1.099 204 L HN 0.534 nan 8.230 nan 0.000 0.483 205 P HA -0.187 nan 4.420 nan 0.000 0.219 205 P C 1.047 178.334 177.300 -0.022 0.000 1.146 205 P CA 1.353 64.448 63.100 -0.009 0.000 0.808 205 P CB -0.121 31.605 31.700 0.043 0.000 0.779 206 H N -1.946 117.130 119.070 0.010 0.000 2.548 206 H HA 0.132 4.691 4.556 0.006 0.000 0.268 206 H C 0.416 175.747 175.328 0.006 0.000 0.975 206 H CA -0.029 56.022 56.048 0.004 0.000 1.195 206 H CB -0.355 29.414 29.762 0.012 0.000 1.397 206 H HN 0.105 nan 8.280 nan 0.000 0.572 207 L N 2.057 122.987 121.223 -0.490 0.000 2.295 207 L HA 0.306 4.650 4.340 0.006 0.000 0.285 207 L C -0.530 176.261 176.870 -0.132 0.000 1.035 207 L CA -0.683 53.983 54.840 -0.290 0.000 0.806 207 L CB 1.644 43.502 42.059 -0.335 0.000 1.214 207 L HN -0.058 nan 8.230 nan 0.000 0.426 208 K N 3.962 124.316 120.400 -0.077 0.000 2.284 208 K HA 0.403 4.726 4.320 0.006 0.000 0.287 208 K C -1.264 175.367 176.600 0.052 0.000 1.081 208 K CA -0.241 55.992 56.287 -0.091 0.000 0.910 208 K CB 0.519 32.838 32.500 -0.301 0.000 1.088 208 K HN 0.532 nan 8.250 nan 0.000 0.478 209 D N 3.657 124.084 120.400 0.044 0.000 2.931 209 D HA 0.224 4.868 4.640 0.006 0.000 0.215 209 D C -2.718 173.584 176.300 0.002 0.000 1.297 209 D CA -1.597 52.457 54.000 0.090 0.000 0.892 209 D CB 1.848 42.722 40.800 0.124 0.000 1.642 209 D HN 0.116 nan 8.370 nan 0.000 0.560 210 P HA 0.289 nan 4.420 nan 0.000 0.279 210 P C -1.009 176.323 177.300 0.055 0.000 1.282 210 P CA -0.436 62.621 63.100 -0.070 0.000 0.788 210 P CB 1.038 32.522 31.700 -0.360 0.000 1.139 211 Q N -0.615 119.221 119.800 0.060 0.000 2.421 211 Q HA 0.639 4.983 4.340 0.006 0.000 0.280 211 Q C -0.849 175.132 176.000 -0.031 0.000 1.085 211 Q CA -0.730 55.090 55.803 0.028 0.000 0.807 211 Q CB 2.400 31.166 28.738 0.046 0.000 1.405 211 Q HN 0.345 nan 8.270 nan 0.000 0.419 212 I N 1.471 121.983 120.570 -0.097 0.000 2.433 212 I HA 0.432 4.606 4.170 0.006 0.000 0.292 212 I C -0.867 175.183 176.117 -0.112 0.000 1.001 212 I CA -1.038 60.217 61.300 -0.075 0.000 1.119 212 I CB 1.961 39.924 38.000 -0.063 0.000 1.289 212 I HN 0.246 nan 8.210 nan 0.000 0.438 213 V N 7.053 126.923 119.914 -0.073 0.000 2.409 213 V HA 0.370 4.494 4.120 0.006 0.000 0.291 213 V C -0.161 175.893 176.094 -0.067 0.000 1.020 213 V CA -0.706 61.540 62.300 -0.090 0.000 0.848 213 V CB 1.863 33.635 31.823 -0.085 0.000 0.990 213 V HN 0.373 nan 8.190 nan 0.000 0.430 214 V N 6.770 126.640 119.914 -0.072 0.000 2.370 214 V HA 0.524 4.648 4.120 0.006 0.000 0.283 214 V C -0.156 175.900 176.094 -0.063 0.000 1.023 214 V CA -0.303 61.968 62.300 -0.048 0.000 0.857 214 V CB 1.453 33.255 31.823 -0.035 0.000 0.985 214 V HN 0.679 nan 8.190 nan 0.000 0.443 215 I N 4.371 124.905 120.570 -0.061 0.000 2.465 215 I HA 0.489 4.663 4.170 0.006 0.000 0.291 215 I C -0.092 176.021 176.117 -0.007 0.000 1.014 215 I CA -0.460 60.790 61.300 -0.083 0.000 1.093 215 I CB 2.089 39.967 38.000 -0.203 0.000 1.267 215 I HN 0.586 nan 8.210 nan 0.000 0.431 216 E N 4.027 124.239 120.200 0.020 0.000 2.183 216 E HA 0.397 4.750 4.350 0.006 0.000 0.271 216 E C -0.478 176.190 176.600 0.113 0.000 0.919 216 E CA -0.688 55.745 56.400 0.055 0.000 0.781 216 E CB 2.246 31.965 29.700 0.032 0.000 1.140 216 E HN 0.643 nan 8.360 nan 0.000 0.402 217 T N -0.776 113.850 114.554 0.120 0.000 2.881 217 T HA 0.244 4.598 4.350 0.006 0.000 0.278 217 T C 0.989 175.727 174.700 0.064 0.000 0.982 217 T CA -0.755 61.418 62.100 0.121 0.000 0.989 217 T CB 1.333 70.257 68.868 0.093 0.000 1.058 217 T HN 0.328 nan 8.240 nan 0.000 0.529 218 K N 0.692 121.119 120.400 0.045 0.000 2.103 218 K HA -0.043 4.281 4.320 0.006 0.000 0.207 218 K C 2.306 178.921 176.600 0.025 0.000 1.048 218 K CA 1.423 57.729 56.287 0.032 0.000 0.930 218 K CB -0.692 31.823 32.500 0.024 0.000 0.716 218 K HN 0.824 nan 8.250 nan 0.000 0.444 219 G N -0.013 108.800 108.800 0.022 0.000 2.679 219 G HA2 0.031 3.995 3.960 0.006 0.000 0.212 219 G HA3 0.031 3.995 3.960 0.006 0.000 0.212 219 G C 0.855 175.767 174.900 0.019 0.000 1.137 219 G CA 0.595 45.706 45.100 0.018 0.000 0.787 219 G HN 0.436 nan 8.290 nan 0.000 0.534 220 G N -0.489 108.326 108.800 0.025 0.000 2.144 220 G HA2 -0.230 3.734 3.960 0.006 0.000 0.218 220 G HA3 -0.230 3.734 3.960 0.006 0.000 0.218 220 G C 0.258 175.171 174.900 0.022 0.000 0.988 220 G CA -0.112 45.002 45.100 0.023 0.000 0.659 220 G HN 0.432 nan 8.290 nan 0.000 0.522 221 I N 1.068 121.654 120.570 0.027 0.000 2.496 221 I HA 0.351 4.525 4.170 0.006 0.000 0.285 221 I C 0.620 176.756 176.117 0.031 0.000 1.080 221 I CA -0.510 60.803 61.300 0.021 0.000 1.404 221 I CB 1.409 39.424 38.000 0.025 0.000 1.403 221 I HN -0.106 nan 8.210 nan 0.000 0.539 222 V N 7.961 127.882 119.914 0.011 0.000 2.370 222 V HA 0.402 4.526 4.120 0.006 0.000 0.283 222 V C 0.063 176.158 176.094 0.001 0.000 1.023 222 V CA -0.457 61.853 62.300 0.016 0.000 0.857 222 V CB 1.500 33.335 31.823 0.020 0.000 0.985 222 V HN 0.443 nan 8.190 nan 0.000 0.443 223 I N 5.063 125.643 120.570 0.017 0.000 2.354 223 I HA 0.440 4.614 4.170 0.006 0.000 0.292 223 I C -0.366 175.770 176.117 0.031 0.000 0.989 223 I CA -0.392 60.917 61.300 0.016 0.000 1.188 223 I CB 1.492 39.508 38.000 0.026 0.000 1.342 223 I HN 0.519 nan 8.210 nan 0.000 0.457 224 N N 5.993 124.740 118.700 0.080 0.000 2.476 224 N HA 0.560 5.303 4.740 0.006 0.000 0.257 224 N C -0.806 174.755 175.510 0.085 0.000 0.970 224 N CA -0.413 52.690 53.050 0.088 0.000 0.938 224 N CB 2.086 40.660 38.487 0.145 0.000 1.144 224 N HN 0.624 nan 8.380 nan 0.000 0.500 225 A N 1.619 124.466 122.820 0.045 0.000 2.273 225 A HA 0.313 4.636 4.320 0.006 0.000 0.315 225 A C 0.067 177.682 177.584 0.051 0.000 1.256 225 A CA -0.747 51.325 52.037 0.057 0.000 0.851 225 A CB 0.666 19.691 19.000 0.041 0.000 1.172 225 A HN 0.611 nan 8.150 nan 0.000 0.508 226 E N 3.184 123.429 120.200 0.075 0.000 2.259 226 E HA 0.492 4.846 4.350 0.006 0.000 0.281 226 E C -1.182 175.485 176.600 0.111 0.000 1.027 226 E CA -0.301 56.145 56.400 0.076 0.000 0.838 226 E CB 0.582 30.333 29.700 0.085 0.000 1.066 226 E HN 0.598 nan 8.360 nan 0.000 0.401 227 I N 5.059 125.690 120.570 0.101 0.000 2.389 227 I HA 0.223 4.397 4.170 0.006 0.000 0.288 227 I C -1.205 175.024 176.117 0.186 0.000 0.999 227 I CA -0.969 60.403 61.300 0.121 0.000 1.129 227 I CB 1.141 39.190 38.000 0.081 0.000 1.288 227 I HN 0.504 nan 8.210 nan 0.000 0.444 228 Y N 7.286 127.591 120.300 0.009 0.000 2.373 228 Y HA 0.346 4.899 4.550 0.006 0.000 0.327 228 Y C 0.180 176.048 175.900 -0.053 0.000 1.036 228 Y CA -1.492 56.604 58.100 -0.007 0.000 1.265 228 Y CB 1.563 40.033 38.460 0.016 0.000 1.108 228 Y HN 0.378 nan 8.280 nan 0.000 0.471 229 V N 1.155 121.097 119.914 0.048 0.000 3.647 229 V HA 0.331 4.454 4.120 0.006 0.000 0.279 229 V C 0.075 176.007 176.094 -0.269 0.000 1.314 229 V CA 0.679 62.868 62.300 -0.184 0.000 1.125 229 V CB -0.018 31.609 31.823 -0.327 0.000 0.907 229 V HN 0.713 nan 8.190 nan 0.000 0.434 230 N N 0.586 119.087 118.700 -0.332 0.000 2.553 230 N HA 0.173 4.917 4.740 0.006 0.000 0.298 230 N C 1.103 176.193 175.510 -0.699 0.000 1.596 230 N CA 0.640 53.490 53.050 -0.333 0.000 0.910 230 N CB 0.992 39.437 38.487 -0.070 0.000 1.336 230 N HN 0.763 nan 8.380 nan 0.000 0.497 231 C N -0.231 118.413 119.300 -1.092 0.000 2.491 231 C HA 0.196 4.660 4.460 0.006 0.000 0.277 231 C C 1.792 176.548 174.990 -0.389 0.000 1.455 231 C CA 0.112 58.465 59.018 -1.109 0.000 1.758 231 C CB -0.921 26.265 27.740 -0.924 0.000 1.745 231 C HN 0.675 nan 8.230 nan 0.000 0.558 232 K N -0.453 119.766 120.400 -0.301 0.000 4.378 232 K HA -0.396 3.928 4.320 0.006 0.000 0.416 232 K C 1.163 177.721 176.600 -0.071 0.000 0.469 232 K CA 2.282 58.499 56.287 -0.118 0.000 1.807 232 K CB -2.070 30.421 32.500 -0.015 0.000 0.965 232 K HN 0.780 nan 8.250 nan 0.000 0.530 233 Y N -0.853 119.411 120.300 -0.060 0.000 2.457 233 Y HA 0.384 4.938 4.550 0.006 0.000 0.292 233 Y C 0.757 176.649 175.900 -0.013 0.000 1.125 233 Y CA 0.962 59.045 58.100 -0.027 0.000 1.254 233 Y CB 0.277 38.725 38.460 -0.020 0.000 1.012 233 Y HN 0.302 nan 8.280 nan 0.000 0.555 234 G N -1.165 107.357 108.800 -0.462 0.000 2.328 234 G HA2 0.214 4.177 3.960 0.006 0.000 0.295 234 G HA3 0.214 4.177 3.960 0.006 0.000 0.295 234 G C -2.451 172.283 174.900 -0.277 0.000 1.413 234 G CA -1.050 43.910 45.100 -0.234 0.000 0.817 234 G HN 0.183 nan 8.290 nan 0.000 0.546 235 Y N 1.375 121.592 120.300 -0.138 0.000 2.341 235 Y HA 0.644 5.198 4.550 0.006 0.000 0.340 235 Y C -0.864 175.020 175.900 -0.026 0.000 0.997 235 Y CA -0.462 57.606 58.100 -0.052 0.000 1.149 235 Y CB 1.740 40.240 38.460 0.067 0.000 1.171 235 Y HN 0.472 nan 8.280 nan 0.000 0.494 236 D N 6.240 126.314 120.400 -0.543 0.000 2.890 236 D HA 0.318 4.962 4.640 0.006 0.000 0.233 236 D C -1.650 174.479 176.300 -0.286 0.000 1.306 236 D CA -0.331 53.522 54.000 -0.246 0.000 0.929 236 D CB 1.256 42.054 40.800 -0.002 0.000 1.512 236 D HN 0.350 nan 8.370 nan 0.000 0.568 237 I N 3.305 123.762 120.570 -0.188 0.000 2.362 237 I HA 0.368 4.541 4.170 0.006 0.000 0.289 237 I C -0.063 176.050 176.117 -0.007 0.000 0.994 237 I CA -0.630 60.614 61.300 -0.094 0.000 1.158 237 I CB 1.318 39.330 38.000 0.019 0.000 1.315 237 I HN 0.293 nan 8.210 nan 0.000 0.451 238 Q N 4.371 124.187 119.800 0.027 0.000 2.375 238 Q HA 0.526 4.870 4.340 0.006 0.000 0.271 238 Q C -1.208 174.826 176.000 0.055 0.000 1.074 238 Q CA -0.364 55.459 55.803 0.032 0.000 0.808 238 Q CB 3.343 32.107 28.738 0.044 0.000 1.327 238 Q HN 0.735 nan 8.270 nan 0.000 0.441 239 C N 1.769 121.086 119.300 0.029 0.000 2.832 239 C HA 0.436 4.899 4.460 0.006 0.000 0.383 239 C C -1.190 173.811 174.990 0.019 0.000 1.046 239 C CA -0.257 58.788 59.018 0.046 0.000 1.242 239 C CB 1.150 28.924 27.740 0.057 0.000 1.693 239 C HN 0.992 nan 8.230 nan 0.000 0.497 240 E N 5.102 125.330 120.200 0.046 0.000 2.210 240 E HA 0.700 5.054 4.350 0.006 0.000 0.266 240 E C -1.290 175.299 176.600 -0.018 0.000 0.883 240 E CA -0.548 55.871 56.400 0.031 0.000 0.761 240 E CB 1.238 30.996 29.700 0.096 0.000 1.156 240 E HN 0.737 nan 8.360 nan 0.000 0.412 241 I N 4.506 125.054 120.570 -0.038 0.000 2.355 241 I HA 0.247 4.421 4.170 0.006 0.000 0.288 241 I C -0.664 175.410 176.117 -0.073 0.000 0.999 241 I CA -1.042 60.214 61.300 -0.073 0.000 1.163 241 I CB 1.785 39.752 38.000 -0.054 0.000 1.316 241 I HN 0.298 nan 8.210 nan 0.000 0.454 242 V N 5.981 125.831 119.914 -0.106 0.000 2.385 242 V HA 0.515 4.639 4.120 0.006 0.000 0.269 242 V C 0.808 176.862 176.094 -0.068 0.000 1.043 242 V CA -0.281 61.979 62.300 -0.066 0.000 0.906 242 V CB 0.912 32.708 31.823 -0.046 0.000 0.995 242 V HN 0.896 nan 8.190 nan 0.000 0.467 243 G N 2.867 111.629 108.800 -0.063 0.000 2.601 243 G HA2 0.456 4.420 3.960 0.006 0.000 0.317 243 G HA3 0.456 4.420 3.960 0.006 0.000 0.317 243 G C 0.413 175.277 174.900 -0.061 0.000 1.246 243 G CA -0.367 44.686 45.100 -0.078 0.000 1.012 243 G HN 0.681 nan 8.290 nan 0.000 0.494 244 E N -0.565 119.594 120.200 -0.068 0.000 2.097 244 E HA -0.133 4.221 4.350 0.006 0.000 0.196 244 E C 0.798 177.374 176.600 -0.040 0.000 1.000 244 E CA 1.578 57.951 56.400 -0.044 0.000 0.804 244 E CB 0.188 29.865 29.700 -0.039 0.000 0.740 244 E HN 0.377 nan 8.360 nan 0.000 0.454 245 D N -1.394 118.972 120.400 -0.057 0.000 2.469 245 D HA 0.222 4.865 4.640 0.006 0.000 0.213 245 D C 0.309 176.586 176.300 -0.040 0.000 1.135 245 D CA 0.380 54.355 54.000 -0.042 0.000 0.834 245 D CB 1.432 42.206 40.800 -0.044 0.000 1.009 245 D HN 0.169 nan 8.370 nan 0.000 0.507 246 G N -0.206 108.566 108.800 -0.047 0.000 2.488 246 G HA2 0.558 4.522 3.960 0.006 0.000 0.301 246 G HA3 0.558 4.522 3.960 0.006 0.000 0.301 246 G C -1.809 173.067 174.900 -0.038 0.000 1.339 246 G CA -0.726 44.352 45.100 -0.037 0.000 0.803 246 G HN -0.009 nan 8.290 nan 0.000 0.482 247 I N 0.903 121.456 120.570 -0.029 0.000 2.569 247 I HA 0.466 4.639 4.170 0.006 0.000 0.290 247 I C -0.310 175.792 176.117 -0.025 0.000 1.088 247 I CA -0.888 60.398 61.300 -0.023 0.000 1.047 247 I CB 2.145 40.144 38.000 -0.002 0.000 1.237 247 I HN 0.639 nan 8.210 nan 0.000 0.421 248 I N 2.439 122.989 120.570 -0.032 0.000 2.648 248 I HA 0.696 4.870 4.170 0.006 0.000 0.304 248 I C -0.907 175.191 176.117 -0.031 0.000 1.009 248 I CA -0.711 60.569 61.300 -0.034 0.000 1.114 248 I CB 2.125 40.099 38.000 -0.043 0.000 1.293 248 I HN 0.550 nan 8.210 nan 0.000 0.449 249 K N 4.272 124.651 120.400 -0.035 0.000 2.501 249 K HA 0.459 4.783 4.320 0.006 0.000 0.252 249 K C -1.465 175.096 176.600 -0.065 0.000 0.934 249 K CA -0.831 55.433 56.287 -0.038 0.000 0.797 249 K CB 2.564 35.053 32.500 -0.019 0.000 1.270 249 K HN 0.717 nan 8.250 nan 0.000 0.431 250 L N 5.392 126.555 121.223 -0.101 0.000 2.485 250 L HA 0.215 4.558 4.340 0.006 0.000 0.275 250 L C -2.069 174.745 176.870 -0.094 0.000 1.207 250 L CA -0.411 54.337 54.840 -0.154 0.000 0.855 250 L CB 0.176 42.086 42.059 -0.248 0.000 1.114 250 L HN 0.577 nan 8.230 nan 0.000 0.485 251 P HA 0.158 nan 4.420 nan 0.000 0.276 251 P C -1.044 176.226 177.300 -0.049 0.000 1.252 251 P CA -0.590 62.478 63.100 -0.053 0.000 0.802 251 P CB 0.527 32.203 31.700 -0.039 0.000 1.035 252 E N 1.126 121.302 120.200 -0.040 0.000 2.398 252 E HA 0.161 4.515 4.350 0.006 0.000 0.263 252 E C -1.894 174.685 176.600 -0.035 0.000 1.046 252 E CA -1.280 55.099 56.400 -0.036 0.000 0.908 252 E CB -0.804 28.873 29.700 -0.038 0.000 0.963 252 E HN 0.343 nan 8.360 nan 0.000 0.431 253 P HA 0.002 nan 4.420 nan 0.000 0.266 253 P C -0.489 176.797 177.300 -0.024 0.000 1.195 253 P CA 0.229 63.309 63.100 -0.034 0.000 0.768 253 P CB 0.504 32.177 31.700 -0.044 0.000 0.838 254 S N 1.394 117.084 115.700 -0.017 0.000 2.537 254 S HA 0.311 4.784 4.470 0.006 0.000 0.286 254 S C 0.265 174.857 174.600 -0.013 0.000 1.299 254 S CA 0.211 58.403 58.200 -0.013 0.000 1.067 254 S CB -0.198 63.000 63.200 -0.003 0.000 0.864 254 S HN 0.517 nan 8.310 nan 0.000 0.494 255 S N 2.523 118.213 115.700 -0.017 0.000 2.533 255 S HA 0.487 4.960 4.470 0.006 0.000 0.271 255 S C -0.235 174.356 174.600 -0.014 0.000 1.143 255 S CA -1.092 57.098 58.200 -0.016 0.000 0.891 255 S CB 0.481 63.666 63.200 -0.025 0.000 1.105 255 S HN 0.678 nan 8.310 nan 0.000 0.468 256 I N 2.788 123.356 120.570 -0.003 0.000 2.948 256 I HA 0.442 4.616 4.170 0.006 0.000 0.290 256 I C 0.420 176.538 176.117 0.001 0.000 1.226 256 I CA -0.305 61.000 61.300 0.008 0.000 1.413 256 I CB 0.485 38.496 38.000 0.018 0.000 1.352 256 I HN 0.627 nan 8.210 nan 0.000 0.597 257 S N 5.829 121.544 115.700 0.026 0.000 2.654 257 S HA 0.749 5.223 4.470 0.006 0.000 0.283 257 S C -0.660 174.007 174.600 0.110 0.000 1.180 257 S CA -0.879 57.339 58.200 0.031 0.000 1.021 257 S CB 1.928 65.160 63.200 0.053 0.000 1.018 257 S HN 0.747 nan 8.310 nan 0.000 0.532 258 L N 1.248 122.554 121.223 0.138 0.000 2.410 258 L HA 0.588 4.931 4.340 0.006 0.000 0.270 258 L C -0.898 176.122 176.870 0.251 0.000 0.983 258 L CA -0.510 54.419 54.840 0.148 0.000 0.822 258 L CB 1.917 44.023 42.059 0.079 0.000 1.285 258 L HN 0.836 nan 8.230 nan 0.000 0.409 259 R N 4.668 125.277 120.500 0.182 0.000 2.265 259 R HA 0.668 5.011 4.340 0.006 0.000 0.328 259 R C -1.021 175.318 176.300 0.065 0.000 0.969 259 R CA -0.700 55.474 56.100 0.123 0.000 0.832 259 R CB 1.402 31.697 30.300 -0.009 0.000 1.139 259 R HN 0.563 nan 8.270 nan 0.000 0.457 260 K N 1.800 122.238 120.400 0.064 0.000 2.583 260 K HA 0.048 4.372 4.320 0.006 0.000 0.260 260 K C -1.071 175.550 176.600 0.035 0.000 0.931 260 K CA -0.525 55.786 56.287 0.039 0.000 0.849 260 K CB 1.357 33.880 32.500 0.038 0.000 1.347 260 K HN 0.630 nan 8.250 nan 0.000 0.425 261 E N 1.723 121.937 120.200 0.022 0.000 2.228 261 E HA -0.272 4.082 4.350 0.006 0.000 0.213 261 E C 0.368 176.981 176.600 0.022 0.000 1.282 261 E CA 0.966 57.377 56.400 0.019 0.000 0.707 261 E CB -1.486 28.224 29.700 0.018 0.000 1.150 261 E HN 1.056 nan 8.360 nan 0.000 0.362 262 G N -0.101 108.712 108.800 0.022 0.000 2.155 262 G HA2 -0.351 3.612 3.960 0.006 0.000 0.257 262 G HA3 -0.351 3.612 3.960 0.006 0.000 0.257 262 G C -0.039 174.885 174.900 0.040 0.000 0.983 262 G CA 0.595 45.709 45.100 0.023 0.000 0.676 262 G HN 0.198 nan 8.290 nan 0.000 0.528 263 R N -0.973 119.563 120.500 0.060 0.000 2.686 263 R HA 0.628 4.972 4.340 0.006 0.000 0.283 263 R C -1.448 174.957 176.300 0.174 0.000 0.978 263 R CA -1.241 54.914 56.100 0.092 0.000 0.897 263 R CB 1.366 31.703 30.300 0.060 0.000 1.192 263 R HN 0.209 nan 8.270 nan 0.000 0.457 264 F N 2.338 122.283 119.950 -0.007 0.000 2.402 264 F HA 0.500 5.031 4.527 0.006 0.000 0.355 264 F C -0.454 175.341 175.800 -0.008 0.000 1.123 264 F CA -1.000 56.996 58.000 -0.007 0.000 1.021 264 F CB 0.916 39.912 39.000 -0.007 0.000 1.160 264 F HN 0.562 nan 8.300 nan 0.000 0.451 265 S N 3.214 118.883 115.700 -0.052 0.000 2.588 265 S HA 0.905 5.378 4.470 0.006 0.000 0.275 265 S C -0.644 173.848 174.600 -0.179 0.000 1.130 265 S CA -0.470 57.640 58.200 -0.151 0.000 0.855 265 S CB 1.918 65.094 63.200 -0.040 0.000 1.116 265 S HN 0.743 nan 8.310 nan 0.000 0.472 266 T N -1.376 113.082 114.554 -0.160 0.000 2.926 266 T HA 0.632 4.986 4.350 0.006 0.000 0.289 266 T C -0.961 173.706 174.700 -0.055 0.000 1.054 266 T CA -0.679 61.356 62.100 -0.107 0.000 1.015 266 T CB 1.210 70.002 68.868 -0.126 0.000 1.167 266 T HN 0.625 nan 8.240 nan 0.000 0.526 267 D N -0.166 120.216 120.400 -0.031 0.000 2.345 267 D HA 0.385 5.029 4.640 0.006 0.000 0.247 267 D C -0.636 175.669 176.300 0.008 0.000 1.108 267 D CA -0.317 53.680 54.000 -0.006 0.000 0.894 267 D CB 0.346 41.145 40.800 -0.002 0.000 1.203 267 D HN 0.509 nan 8.370 nan 0.000 0.430 268 I N 4.163 124.756 120.570 0.039 0.000 2.378 268 I HA 0.207 4.381 4.170 0.006 0.000 0.291 268 I C 0.360 176.520 176.117 0.071 0.000 0.992 268 I CA -0.888 60.457 61.300 0.076 0.000 1.154 268 I CB 1.292 39.388 38.000 0.160 0.000 1.315 268 I HN 0.269 nan 8.210 nan 0.000 0.448 272 W N 3.555 124.585 121.300 -0.450 0.000 2.364 272 W HA -0.153 4.510 4.660 0.006 0.000 0.281 272 W C 0.761 177.112 176.519 -0.280 0.000 1.219 272 W CA 0.695 57.539 57.345 -0.834 0.000 1.220 272 W CB -0.590 28.134 29.460 -1.226 0.000 1.127 272 W HN 0.444 nan 8.180 nan 0.000 0.556 273 Q N 0.713 119.919 119.800 -0.990 0.000 2.291 273 Q HA -0.081 4.262 4.340 0.006 0.000 0.205 273 Q C 2.311 178.154 176.000 -0.262 0.000 0.970 273 Q CA 1.377 56.713 55.803 -0.778 0.000 0.876 273 Q CB -0.212 27.918 28.738 -1.014 0.000 0.935 273 Q HN 0.384 nan 8.270 nan 0.000 0.455 274 R N -0.200 120.170 120.500 -0.218 0.000 2.240 274 R HA 0.011 4.355 4.340 0.006 0.000 0.203 274 R C 2.017 178.278 176.300 -0.065 0.000 1.011 274 R CA 0.423 56.459 56.100 -0.105 0.000 1.007 274 R CB 0.097 30.339 30.300 -0.096 0.000 0.911 274 R HN -0.013 nan 8.270 nan 0.000 0.468 275 R N 0.177 120.628 120.500 -0.082 0.000 2.090 275 R HA -0.029 4.314 4.340 0.006 0.000 0.228 275 R C 0.436 176.500 176.300 -0.393 0.000 1.110 275 R CA 1.486 57.438 56.100 -0.247 0.000 0.973 275 R CB 0.071 30.210 30.300 -0.269 0.000 0.869 275 R HN 0.068 nan 8.270 nan 0.000 0.440 276 F N -1.029 119.028 119.950 0.179 0.000 2.735 276 F HA 0.272 4.802 4.527 0.006 0.000 0.308 276 F C 1.234 177.151 175.800 0.196 0.000 1.112 276 F CA -0.497 57.583 58.000 0.133 0.000 1.235 276 F CB 0.344 39.355 39.000 0.019 0.000 1.027 276 F HN -0.173 nan 8.300 nan 0.000 0.528 277 V N 0.871 120.985 119.914 0.333 0.000 2.324 277 V HA -0.315 3.808 4.120 0.006 0.000 0.250 277 V C 2.336 178.586 176.094 0.261 0.000 1.060 277 V CA 2.546 65.035 62.300 0.315 0.000 1.042 277 V CB -0.335 31.571 31.823 0.139 0.000 0.650 277 V HN 0.328 nan 8.190 nan 0.000 0.450 278 A N -0.315 122.619 122.820 0.190 0.000 1.933 278 A HA -0.032 4.291 4.320 0.006 0.000 0.218 278 A C 2.429 180.113 177.584 0.168 0.000 1.175 278 A CA 2.187 54.317 52.037 0.155 0.000 0.628 278 A CB -0.988 18.088 19.000 0.128 0.000 0.814 278 A HN 0.900 nan 8.150 nan 0.000 0.444 279 A N -1.410 121.528 122.820 0.197 0.000 1.930 279 A HA -0.028 4.295 4.320 0.006 0.000 0.217 279 A C 2.053 179.661 177.584 0.040 0.000 1.175 279 A CA 1.467 53.589 52.037 0.140 0.000 0.627 279 A CB -0.758 18.323 19.000 0.135 0.000 0.815 279 A HN 0.555 nan 8.150 nan 0.000 0.443 280 Y N 0.777 121.162 120.300 0.142 0.000 2.181 280 Y HA -0.195 4.359 4.550 0.006 0.000 0.288 280 Y C 2.283 178.183 175.900 -0.001 0.000 1.146 280 Y CA 1.516 59.672 58.100 0.094 0.000 1.164 280 Y CB -0.410 38.135 38.460 0.143 0.000 0.982 280 Y HN 0.309 nan 8.280 nan 0.000 0.515 281 D N -0.541 119.964 120.400 0.175 0.000 2.097 281 D HA -0.160 4.483 4.640 0.006 0.000 0.195 281 D C 2.387 178.676 176.300 -0.017 0.000 0.989 281 D CA 1.500 55.540 54.000 0.066 0.000 0.827 281 D CB -0.566 40.278 40.800 0.072 0.000 0.966 281 D HN 0.151 nan 8.370 nan 0.000 0.456 282 V N 1.587 121.493 119.914 -0.014 0.000 2.407 282 V HA -0.230 3.893 4.120 0.006 0.000 0.248 282 V C 2.502 178.396 176.094 -0.334 0.000 1.055 282 V CA 2.034 64.296 62.300 -0.064 0.000 1.049 282 V CB -0.657 31.209 31.823 0.073 0.000 0.662 282 V HN 0.356 nan 8.190 nan 0.000 0.455 283 E N 0.379 120.242 120.200 -0.563 0.000 2.077 283 E HA -0.217 4.136 4.350 0.006 0.000 0.193 283 E C 2.175 178.468 176.600 -0.513 0.000 0.989 283 E CA 1.678 57.449 56.400 -1.047 0.000 0.800 283 E CB -0.227 29.051 29.700 -0.704 0.000 0.746 283 E HN 0.441 nan 8.360 nan 0.000 0.452 284 I N 1.168 121.507 120.570 -0.384 0.000 2.286 284 I HA -0.181 3.993 4.170 0.006 0.000 0.245 284 I C 2.612 178.643 176.117 -0.143 0.000 1.104 284 I CA 1.183 62.259 61.300 -0.373 0.000 1.397 284 I CB -1.242 36.501 38.000 -0.428 0.000 1.072 284 I HN 0.266 nan 8.210 nan 0.000 0.417 285 Q N 1.249 120.978 119.800 -0.118 0.000 2.124 285 Q HA -0.255 4.089 4.340 0.006 0.000 0.202 285 Q C 1.782 177.764 176.000 -0.032 0.000 0.977 285 Q CA 2.069 57.839 55.803 -0.054 0.000 0.850 285 Q CB -0.283 28.434 28.738 -0.034 0.000 0.901 285 Q HN 0.466 nan 8.270 nan 0.000 0.429 286 D N -1.248 119.122 120.400 -0.051 0.000 2.117 286 D HA -0.169 4.475 4.640 0.006 0.000 0.198 286 D C 1.473 177.812 176.300 0.065 0.000 0.982 286 D CA 1.004 55.021 54.000 0.027 0.000 0.828 286 D CB -0.309 40.545 40.800 0.090 0.000 0.967 286 D HN 0.330 nan 8.370 nan 0.000 0.464 287 F N 0.902 120.794 119.950 -0.097 0.000 2.065 287 F HA -0.173 4.357 4.527 0.006 0.000 0.298 287 F C 2.016 177.753 175.800 -0.105 0.000 1.112 287 F CA 1.564 59.523 58.000 -0.068 0.000 1.212 287 F CB -0.416 38.522 39.000 -0.103 0.000 0.975 287 F HN 0.013 nan 8.300 nan 0.000 0.476 288 I N 0.131 120.664 120.570 -0.061 0.000 2.142 288 I HA -0.306 3.868 4.170 0.006 0.000 0.240 288 I C 2.059 178.064 176.117 -0.187 0.000 1.078 288 I CA 1.696 62.895 61.300 -0.168 0.000 1.343 288 I CB -0.611 37.356 38.000 -0.054 0.000 1.046 288 I HN 0.098 nan 8.210 nan 0.000 0.405 289 D N 0.325 120.661 120.400 -0.106 0.000 2.144 289 D HA -0.110 4.534 4.640 0.006 0.000 0.200 289 D C 2.409 178.644 176.300 -0.108 0.000 0.978 289 D CA 1.132 55.082 54.000 -0.084 0.000 0.833 289 D CB -0.151 40.630 40.800 -0.032 0.000 0.961 289 D HN 0.161 nan 8.370 nan 0.000 0.470 290 S N 0.366 115.996 115.700 -0.117 0.000 2.356 290 S HA -0.078 4.396 4.470 0.006 0.000 0.223 290 S C 2.188 176.655 174.600 -0.221 0.000 1.032 290 S CA 0.485 58.614 58.200 -0.119 0.000 1.005 290 S CB -0.116 63.041 63.200 -0.070 0.000 0.867 290 S HN 0.248 nan 8.310 nan 0.000 0.449 291 I N 1.603 121.935 120.570 -0.396 0.000 2.163 291 I HA -0.267 3.906 4.170 0.006 0.000 0.243 291 I C 2.674 178.577 176.117 -0.356 0.000 1.085 291 I CA 1.369 62.313 61.300 -0.593 0.000 1.347 291 I CB -0.399 37.033 38.000 -0.947 0.000 1.044 291 I HN 0.341 nan 8.210 nan 0.000 0.408 292 Q N 0.446 120.092 119.800 -0.256 0.000 2.167 292 Q HA -0.191 4.152 4.340 0.006 0.000 0.202 292 Q C 2.056 177.995 176.000 -0.101 0.000 0.970 292 Q CA 1.295 57.007 55.803 -0.152 0.000 0.855 292 Q CB 0.009 28.678 28.738 -0.115 0.000 0.911 292 Q HN 0.503 nan 8.270 nan 0.000 0.438 293 K N -0.045 120.297 120.400 -0.096 0.000 2.284 293 K HA 0.047 4.371 4.320 0.006 0.000 0.198 293 K C 1.425 177.995 176.600 -0.050 0.000 1.048 293 K CA 0.598 56.850 56.287 -0.058 0.000 0.987 293 K CB 0.413 32.887 32.500 -0.043 0.000 0.800 293 K HN -0.037 nan 8.250 nan 0.000 0.486 294 K N -0.878 119.481 120.400 -0.068 0.000 2.425 294 K HA 0.150 4.474 4.320 0.006 0.000 0.201 294 K C 0.652 177.230 176.600 -0.036 0.000 1.128 294 K CA 0.504 56.764 56.287 -0.045 0.000 1.000 294 K CB 1.459 33.935 32.500 -0.039 0.000 0.961 294 K HN 0.209 nan 8.250 nan 0.000 0.555 295 G N 2.887 111.644 108.800 -0.072 0.000 2.153 295 G HA2 -0.312 3.651 3.960 0.006 0.000 0.252 295 G HA3 -0.312 3.651 3.960 0.006 0.000 0.252 295 G C -0.259 174.693 174.900 0.087 0.000 0.994 295 G CA 1.058 46.157 45.100 -0.003 0.000 0.698 295 G HN 0.491 nan 8.290 nan 0.000 0.521 296 E N -1.825 118.360 120.200 -0.025 0.000 2.401 296 E HA 0.584 4.937 4.350 0.006 0.000 0.280 296 E C -0.045 176.534 176.600 -0.034 0.000 1.039 296 E CA -0.711 55.738 56.400 0.082 0.000 0.814 296 E CB 1.524 31.293 29.700 0.114 0.000 1.275 296 E HN 1.003 nan 8.360 nan 0.000 0.448 297 V N -0.219 119.727 119.914 0.054 0.000 3.083 297 V HA 0.507 4.630 4.120 0.006 0.000 0.306 297 V C 0.206 176.364 176.094 0.106 0.000 1.077 297 V CA 0.001 62.339 62.300 0.064 0.000 1.073 297 V CB 1.319 33.271 31.823 0.215 0.000 1.081 297 V HN 0.754 nan 8.190 nan 0.000 0.474 298 S N 0.887 116.671 115.700 0.139 0.000 2.847 298 S HA 0.450 4.924 4.470 0.006 0.000 0.254 298 S C 0.691 175.395 174.600 0.173 0.000 1.039 298 S CA 0.196 58.475 58.200 0.133 0.000 1.113 298 S CB 0.572 63.836 63.200 0.108 0.000 1.092 298 S HN 1.283 nan 8.310 nan 0.000 0.620 299 G N 2.337 111.278 108.800 0.235 0.000 2.641 299 G HA2 0.526 4.489 3.960 0.006 0.000 0.239 299 G HA3 0.526 4.489 3.960 0.006 0.000 0.239 299 G C -2.952 172.034 174.900 0.142 0.000 1.402 299 G CA -1.652 43.591 45.100 0.238 0.000 1.046 299 G HN 0.073 nan 8.290 nan 0.000 0.565 300 P HA 0.149 nan 4.420 nan 0.000 0.264 300 P C 0.338 177.735 177.300 0.161 0.000 1.183 300 P CA 0.198 63.359 63.100 0.102 0.000 0.763 300 P CB 0.614 32.414 31.700 0.166 0.000 0.807 301 T N -0.903 113.769 114.554 0.196 0.000 2.923 301 T HA 0.566 4.920 4.350 0.006 0.000 0.281 301 T C 1.371 176.164 174.700 0.156 0.000 0.995 301 T CA -0.205 62.036 62.100 0.235 0.000 0.985 301 T CB 1.000 70.078 68.868 0.350 0.000 1.114 301 T HN 0.222 nan 8.240 nan 0.000 0.548 302 A N -0.114 122.805 122.820 0.166 0.000 1.978 302 A HA -0.056 4.268 4.320 0.006 0.000 0.220 302 A C 2.043 179.591 177.584 -0.059 0.000 1.170 302 A CA 1.317 53.394 52.037 0.066 0.000 0.636 302 A CB -1.384 17.715 19.000 0.164 0.000 0.810 302 A HN 0.928 nan 8.150 nan 0.000 0.448 303 W N 1.008 121.988 121.300 -0.534 0.000 2.388 303 W HA -0.149 4.515 4.660 0.006 0.000 0.294 303 W C 1.057 177.547 176.519 -0.048 0.000 1.212 303 W CA 1.756 58.847 57.345 -0.423 0.000 1.271 303 W CB -0.161 28.877 29.460 -0.702 0.000 1.126 303 W HN 0.435 nan 8.180 nan 0.000 0.535 304 D N -0.232 120.236 120.400 0.113 0.000 2.144 304 D HA -0.141 4.503 4.640 0.006 0.000 0.199 304 D C 2.271 178.638 176.300 0.112 0.000 0.984 304 D CA 1.809 55.894 54.000 0.140 0.000 0.834 304 D CB -0.954 39.988 40.800 0.237 0.000 0.955 304 D HN 0.260 nan 8.370 nan 0.000 0.465 305 G N 0.122 108.998 108.800 0.127 0.000 2.440 305 G HA2 -0.323 3.641 3.960 0.006 0.000 0.218 305 G HA3 -0.323 3.641 3.960 0.006 0.000 0.218 305 G C 1.584 176.473 174.900 -0.018 0.000 1.154 305 G CA 0.767 45.934 45.100 0.112 0.000 0.767 305 G HN 0.304 nan 8.290 nan 0.000 0.552 306 Y N 1.333 121.466 120.300 -0.278 0.000 2.128 306 Y HA -0.103 4.451 4.550 0.006 0.000 0.284 306 Y C 2.556 178.197 175.900 -0.432 0.000 1.154 306 Y CA 1.487 59.328 58.100 -0.431 0.000 1.149 306 Y CB -0.270 37.728 38.460 -0.770 0.000 0.976 306 Y HN 0.193 nan 8.280 nan 0.000 0.505 307 I N 0.270 120.473 120.570 -0.612 0.000 2.208 307 I HA -0.347 3.827 4.170 0.006 0.000 0.245 307 I C 2.685 178.596 176.117 -0.343 0.000 1.097 307 I CA 1.306 62.264 61.300 -0.571 0.000 1.363 307 I CB -0.757 36.951 38.000 -0.488 0.000 1.051 307 I HN 0.375 nan 8.210 nan 0.000 0.413 308 A N 0.641 123.341 122.820 -0.200 0.000 1.902 308 A HA -0.145 4.178 4.320 0.006 0.000 0.217 308 A C 2.542 180.040 177.584 -0.143 0.000 1.181 308 A CA 1.805 53.773 52.037 -0.116 0.000 0.623 308 A CB -0.806 18.209 19.000 0.024 0.000 0.818 308 A HN 0.429 nan 8.150 nan 0.000 0.443 309 A N -0.570 122.141 122.820 -0.181 0.000 1.877 309 A HA 0.005 4.328 4.320 0.006 0.000 0.216 309 A C 2.232 179.674 177.584 -0.237 0.000 1.186 309 A CA 1.798 53.725 52.037 -0.183 0.000 0.620 309 A CB -0.942 17.959 19.000 -0.165 0.000 0.822 309 A HN 0.386 nan 8.150 nan 0.000 0.443 310 V N -0.248 119.436 119.914 -0.383 0.000 2.343 310 V HA -0.211 3.913 4.120 0.006 0.000 0.247 310 V C 2.731 178.688 176.094 -0.229 0.000 1.051 310 V CA 2.466 64.554 62.300 -0.355 0.000 1.036 310 V CB -1.193 30.295 31.823 -0.557 0.000 0.654 310 V HN 0.612 nan 8.190 nan 0.000 0.451 311 T N 0.071 114.498 114.554 -0.212 0.000 2.812 311 T HA -0.155 4.199 4.350 0.006 0.000 0.264 311 T C 2.047 176.655 174.700 -0.153 0.000 1.042 311 T CA 1.930 63.934 62.100 -0.160 0.000 1.140 311 T CB -0.442 68.348 68.868 -0.130 0.000 0.870 311 T HN 0.775 nan 8.240 nan 0.000 0.445 312 T N 0.866 115.335 114.554 -0.141 0.000 2.746 312 T HA -0.152 4.202 4.350 0.006 0.000 0.267 312 T C 1.582 176.219 174.700 -0.105 0.000 1.039 312 T CA 1.377 63.407 62.100 -0.116 0.000 1.142 312 T CB -0.549 68.258 68.868 -0.101 0.000 0.866 312 T HN 0.139 nan 8.240 nan 0.000 0.444 313 D N 1.980 122.313 120.400 -0.111 0.000 2.117 313 D HA 0.074 4.718 4.640 0.006 0.000 0.197 313 D C 2.460 178.711 176.300 -0.083 0.000 0.987 313 D CA 1.421 55.365 54.000 -0.093 0.000 0.829 313 D CB -0.687 40.055 40.800 -0.096 0.000 0.961 313 D HN 0.566 nan 8.370 nan 0.000 0.460 314 A N -0.019 122.744 122.820 -0.094 0.000 1.933 314 A HA -0.180 4.144 4.320 0.006 0.000 0.218 314 A C 2.487 180.023 177.584 -0.079 0.000 1.175 314 A CA 1.248 53.236 52.037 -0.082 0.000 0.628 314 A CB -0.880 18.067 19.000 -0.089 0.000 0.814 314 A HN 0.359 nan 8.150 nan 0.000 0.444 315 C N -1.300 117.944 119.300 -0.093 0.000 2.446 315 C HA -0.048 4.415 4.460 0.006 0.000 0.277 315 C C 2.725 177.680 174.990 -0.058 0.000 1.275 315 C CA 1.005 59.971 59.018 -0.087 0.000 1.727 315 C CB -1.193 26.487 27.740 -0.100 0.000 2.010 315 C HN 0.462 nan 8.230 nan 0.000 0.486 316 V N 1.149 121.032 119.914 -0.052 0.000 2.407 316 V HA -0.234 3.890 4.120 0.006 0.000 0.248 316 V C 2.521 178.604 176.094 -0.018 0.000 1.055 316 V CA 2.038 64.320 62.300 -0.030 0.000 1.049 316 V CB -0.683 31.117 31.823 -0.038 0.000 0.662 316 V HN 0.576 nan 8.190 nan 0.000 0.455 317 K N 0.374 120.756 120.400 -0.030 0.000 2.032 317 K HA -0.198 4.126 4.320 0.006 0.000 0.209 317 K C 2.186 178.778 176.600 -0.013 0.000 1.048 317 K CA 1.665 57.939 56.287 -0.021 0.000 0.927 317 K CB -0.336 32.146 32.500 -0.029 0.000 0.712 317 K HN 0.435 nan 8.250 nan 0.000 0.441 318 A N 0.944 123.747 122.820 -0.028 0.000 1.969 318 A HA -0.189 4.134 4.320 0.006 0.000 0.218 318 A C 1.955 179.530 177.584 -0.015 0.000 1.169 318 A CA 1.342 53.359 52.037 -0.033 0.000 0.635 318 A CB -0.441 18.522 19.000 -0.062 0.000 0.810 318 A HN 0.469 nan 8.150 nan 0.000 0.445 319 Q N -0.604 119.201 119.800 0.007 0.000 2.181 319 Q HA -0.222 4.122 4.340 0.006 0.000 0.205 319 Q C 1.815 177.916 176.000 0.169 0.000 0.980 319 Q CA 1.827 57.693 55.803 0.105 0.000 0.862 319 Q CB -0.131 28.686 28.738 0.131 0.000 0.905 319 Q HN 0.804 nan 8.270 nan 0.000 0.429 320 E N -0.398 119.853 120.200 0.083 0.000 2.140 320 E HA -0.072 4.282 4.350 0.006 0.000 0.191 320 E C 2.069 178.703 176.600 0.056 0.000 0.973 320 E CA 1.056 57.496 56.400 0.066 0.000 0.829 320 E CB 0.218 29.937 29.700 0.032 0.000 0.781 320 E HN 0.254 nan 8.360 nan 0.000 0.466 321 S N -0.664 115.059 115.700 0.038 0.000 2.458 321 S HA 0.121 4.595 4.470 0.006 0.000 0.223 321 S C 1.860 176.478 174.600 0.030 0.000 1.019 321 S CA 0.549 58.764 58.200 0.025 0.000 0.937 321 S CB 0.323 63.528 63.200 0.008 0.000 0.788 321 S HN 0.339 nan 8.310 nan 0.000 0.511 322 G N 0.773 109.594 108.800 0.034 0.000 2.189 322 G HA2 -0.218 3.745 3.960 0.006 0.000 0.267 322 G HA3 -0.218 3.745 3.960 0.006 0.000 0.267 322 G C -0.028 174.870 174.900 -0.004 0.000 0.975 322 G CA 0.532 45.646 45.100 0.024 0.000 0.644 322 G HN 0.593 nan 8.290 nan 0.000 0.537 323 Q N -0.295 119.500 119.800 -0.008 0.000 2.241 323 Q HA 0.466 4.809 4.340 0.006 0.000 0.262 323 Q C 0.208 176.194 176.000 -0.024 0.000 1.014 323 Q CA -0.850 54.945 55.803 -0.013 0.000 0.885 323 Q CB 1.230 29.963 28.738 -0.007 0.000 1.311 323 Q HN 0.381 nan 8.270 nan 0.000 0.461 324 K N 1.797 122.183 120.400 -0.022 0.000 2.416 324 K HA 0.045 4.369 4.320 0.006 0.000 0.283 324 K C -0.578 176.008 176.600 -0.023 0.000 1.037 324 K CA 0.263 56.535 56.287 -0.026 0.000 0.995 324 K CB 0.516 33.004 32.500 -0.019 0.000 0.938 324 K HN 0.346 nan 8.250 nan 0.000 0.475 325 E N 3.778 123.960 120.200 -0.030 0.000 2.227 325 E HA 0.230 4.583 4.350 0.006 0.000 0.268 325 E C -0.864 175.720 176.600 -0.028 0.000 0.907 325 E CA -0.805 55.578 56.400 -0.028 0.000 0.786 325 E CB 1.866 31.544 29.700 -0.036 0.000 1.191 325 E HN 0.467 nan 8.360 nan 0.000 0.411 326 K N 0.842 121.230 120.400 -0.020 0.000 2.218 326 K HA 0.318 4.642 4.320 0.006 0.000 0.276 326 K C -0.335 176.251 176.600 -0.023 0.000 1.022 326 K CA -0.500 55.779 56.287 -0.014 0.000 0.946 326 K CB 1.086 33.583 32.500 -0.005 0.000 1.000 326 K HN 0.161 nan 8.250 nan 0.000 0.468 327 V N 3.628 123.533 119.914 -0.015 0.000 2.334 327 V HA 0.088 4.212 4.120 0.006 0.000 0.267 327 V C -0.107 175.980 176.094 -0.013 0.000 1.040 327 V CA -0.471 61.813 62.300 -0.025 0.000 0.866 327 V CB 0.598 32.421 31.823 -0.000 0.000 1.019 327 V HN 0.693 nan 8.190 nan 0.000 0.468 328 E N 5.883 126.067 120.200 -0.026 0.000 2.035 328 E HA 0.466 4.820 4.350 0.006 0.000 0.271 328 E C -1.003 175.606 176.600 0.015 0.000 0.953 328 E CA -0.289 56.114 56.400 0.005 0.000 0.777 328 E CB 1.327 31.034 29.700 0.010 0.000 1.104 328 E HN 0.562 nan 8.360 nan 0.000 0.408 329 L N 3.169 124.427 121.223 0.058 0.000 2.307 329 L HA 0.380 4.724 4.340 0.006 0.000 0.284 329 L C 0.468 177.495 176.870 0.261 0.000 1.023 329 L CA -0.872 54.056 54.840 0.147 0.000 0.810 329 L CB 1.369 43.496 42.059 0.114 0.000 1.231 329 L HN 0.243 nan 8.230 nan 0.000 0.423 330 K N 1.250 121.888 120.400 0.396 0.000 2.336 330 K HA 0.038 4.361 4.320 0.006 0.000 0.262 330 K C -0.094 176.758 176.600 0.420 0.000 0.992 330 K CA -0.335 56.159 56.287 0.344 0.000 0.927 330 K CB 0.517 33.198 32.500 0.302 0.000 0.956 330 K HN 0.405 nan 8.250 nan 0.000 0.495 331 E N 2.084 122.422 120.200 0.230 0.000 2.414 331 E HA -0.082 4.272 4.350 0.006 0.000 0.263 331 E C -0.656 175.935 176.600 -0.016 0.000 1.000 331 E CA 0.342 56.818 56.400 0.126 0.000 0.914 331 E CB 0.487 30.211 29.700 0.040 0.000 0.948 331 E HN 0.223 nan 8.360 nan 0.000 0.444 332 K N 5.665 125.989 120.400 -0.128 0.000 2.383 332 K HA 0.150 4.474 4.320 0.006 0.000 0.286 332 K C -2.212 174.070 176.600 -0.530 0.000 1.051 332 K CA -1.578 54.287 56.287 -0.702 0.000 0.974 332 K CB 0.353 32.592 32.500 -0.435 0.000 0.968 332 K HN 0.344 nan 8.250 nan 0.000 0.475 333 P HA -0.018 nan 4.420 nan 0.000 0.269 333 P C 0.111 177.329 177.300 -0.137 0.000 1.215 333 P CA -0.167 62.783 63.100 -0.250 0.000 0.780 333 P CB 0.669 32.289 31.700 -0.135 0.000 0.898 334 E N 0.922 121.075 120.200 -0.078 0.000 2.209 334 E HA -0.185 4.168 4.350 0.006 0.000 0.196 334 E C 1.544 178.111 176.600 -0.055 0.000 0.993 334 E CA 1.079 57.445 56.400 -0.056 0.000 0.819 334 E CB -0.611 29.064 29.700 -0.041 0.000 0.745 334 E HN 0.517 nan 8.360 nan 0.000 0.477 335 F N 0.325 120.134 119.950 -0.235 0.000 2.192 335 F HA -0.268 4.263 4.527 0.005 0.000 0.301 335 F C 1.380 176.922 175.800 -0.430 0.000 1.079 335 F CA 1.390 59.167 58.000 -0.372 0.000 1.303 335 F CB -0.037 38.632 39.000 -0.552 0.000 1.024 335 F HN -0.000 nan 8.300 nan 0.000 0.494 336 Y N -0.352 119.949 120.300 0.001 0.000 2.467 336 Y HA 0.195 4.748 4.550 0.006 0.000 0.250 336 Y C 1.144 177.003 175.900 -0.069 0.000 1.155 336 Y CA -0.625 57.455 58.100 -0.034 0.000 1.249 336 Y CB -0.566 37.882 38.460 -0.020 0.000 1.146 336 Y HN -0.056 nan 8.280 nan 0.000 0.524 337 Q N 0.000 119.804 119.800 0.007 0.000 2.315 337 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 337 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 337 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481