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 2quy_1_F DATA FIRST_RESID 1 DATA SEQUENCE CSSLSIRTTD DKSLFARTMD FTMEPDSKVI IVPRNYGIRL LEKENVVINN DATA SEQUENCE SYAFVGMGST DITSPVLYDG VNEKGLMGAM LYYATFATYA DEPKKGTRGI DATA SEQUENCE NPVYVISQVL GNCVTVDDVI EKLTSYTLLN EANIILGFAP PLHYTFTDAS DATA SEQUENCE GESIVIEPDK TGITIHRKTI GVMTASPGYE WHQTNLRAYI GVTPNPPQDI DATA SEQUENCE MMGDLDLTPF GQGAGGLGLP GDFTPSARFL RVAYWKKYTE KAKNETEGVT DATA SEQUENCE NLFHILSSVN IPKGVVLTNE GKTDYTIYTS AMCAQSKNYY FKLYDNSRIS DATA SEQUENCE AVSLMAENLN SQDLITFEWD RKQDIKQLN 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.020 174.990 0.049 0.000 1.270 1 C CA 0.000 59.027 59.018 0.015 0.000 1.963 1 C CB 0.000 27.754 27.740 0.024 0.000 2.134 2 S N 0.590 116.293 115.700 0.006 0.000 2.564 2 S HA 0.962 5.431 4.470 -0.000 0.000 0.274 2 S C -0.878 173.694 174.600 -0.047 0.000 1.124 2 S CA -0.503 57.697 58.200 0.001 0.000 0.869 2 S CB 2.023 65.224 63.200 0.002 0.000 1.105 2 S HN 1.370 nan 8.310 nan 0.000 0.472 3 S N 1.085 116.747 115.700 -0.064 0.000 2.570 3 S HA 0.902 5.372 4.470 -0.000 0.000 0.270 3 S C -1.283 173.254 174.600 -0.104 0.000 1.149 3 S CA -0.957 57.172 58.200 -0.118 0.000 0.837 3 S CB 1.230 64.455 63.200 0.042 0.000 1.124 3 S HN 1.299 nan 8.310 nan 0.000 0.465 4 L N -1.026 120.095 121.223 -0.169 0.000 2.775 4 L HA 0.931 5.271 4.340 -0.000 0.000 0.263 4 L C -0.912 175.984 176.870 0.044 0.000 1.017 4 L CA -0.902 53.917 54.840 -0.034 0.000 0.891 4 L CB 1.495 43.505 42.059 -0.082 0.000 1.482 4 L HN 0.945 nan 8.230 nan 0.000 0.410 5 S N 0.709 116.498 115.700 0.148 0.000 2.648 5 S HA 0.932 5.402 4.470 -0.000 0.000 0.305 5 S C -0.378 174.256 174.600 0.056 0.000 1.094 5 S CA -0.565 57.736 58.200 0.169 0.000 0.983 5 S CB 1.896 65.235 63.200 0.232 0.000 1.101 5 S HN 1.003 nan 8.310 nan 0.000 0.514 6 I N -2.047 118.546 120.570 0.038 0.000 3.174 6 I HA 0.856 5.026 4.170 -0.000 0.000 0.313 6 I C -1.002 175.121 176.117 0.012 0.000 1.155 6 I CA -1.418 59.886 61.300 0.008 0.000 0.977 6 I CB 2.088 40.078 38.000 -0.017 0.000 1.248 6 I HN 0.641 nan 8.210 nan 0.000 0.453 7 R N 1.654 122.154 120.500 0.001 0.000 2.534 7 R HA 0.593 4.933 4.340 -0.000 0.000 0.301 7 R C -0.518 175.776 176.300 -0.009 0.000 0.961 7 R CA -0.132 55.969 56.100 0.001 0.000 0.871 7 R CB 1.654 31.955 30.300 0.003 0.000 1.170 7 R HN 0.953 nan 8.270 nan 0.000 0.446 8 T N -0.583 113.964 114.554 -0.011 0.000 2.847 8 T HA 0.146 4.496 4.350 -0.000 0.000 0.279 8 T C 1.153 175.846 174.700 -0.011 0.000 0.984 8 T CA 0.045 62.135 62.100 -0.017 0.000 0.988 8 T CB 1.177 70.031 68.868 -0.022 0.000 1.040 8 T HN 0.690 nan 8.240 nan 0.000 0.528 9 T N -2.167 112.380 114.554 -0.012 0.000 3.118 9 T HA 0.001 4.351 4.350 -0.000 0.000 0.260 9 T C 0.860 175.556 174.700 -0.007 0.000 1.139 9 T CA 0.637 62.732 62.100 -0.008 0.000 1.085 9 T CB -0.471 68.392 68.868 -0.008 0.000 0.934 9 T HN 0.794 nan 8.240 nan 0.000 0.518 10 D N 1.090 121.486 120.400 -0.008 0.000 2.491 10 D HA 0.077 4.717 4.640 -0.000 0.000 0.228 10 D C -0.344 175.955 176.300 -0.001 0.000 1.183 10 D CA -0.425 53.573 54.000 -0.004 0.000 0.827 10 D CB -0.678 40.118 40.800 -0.005 0.000 0.989 10 D HN 0.252 nan 8.370 nan 0.000 0.494 11 D N 0.227 120.626 120.400 -0.001 0.000 2.746 11 D HA -0.157 4.483 4.640 -0.000 0.000 0.236 11 D C -0.460 175.844 176.300 0.006 0.000 1.129 11 D CA 0.708 54.710 54.000 0.003 0.000 0.691 11 D CB -1.240 39.562 40.800 0.003 0.000 1.077 11 D HN 0.516 nan 8.370 nan 0.000 0.432 12 K N -0.063 120.341 120.400 0.006 0.000 2.259 12 K HA 0.599 4.919 4.320 -0.000 0.000 0.249 12 K C -0.274 176.336 176.600 0.016 0.000 0.942 12 K CA -0.589 55.706 56.287 0.013 0.000 0.816 12 K CB 2.049 34.556 32.500 0.010 0.000 1.155 12 K HN -0.163 nan 8.250 nan 0.000 0.428 13 S N 1.917 117.635 115.700 0.030 0.000 2.454 13 S HA 0.556 5.026 4.470 -0.000 0.000 0.306 13 S C -1.121 173.518 174.600 0.065 0.000 1.100 13 S CA -0.706 57.520 58.200 0.043 0.000 1.087 13 S CB 0.531 63.758 63.200 0.046 0.000 1.019 13 S HN 0.292 nan 8.310 nan 0.000 0.480 14 L N 3.264 124.528 121.223 0.067 0.000 2.371 14 L HA 0.732 5.072 4.340 -0.000 0.000 0.262 14 L C -0.889 176.076 176.870 0.159 0.000 1.006 14 L CA -0.531 54.360 54.840 0.085 0.000 0.818 14 L CB 1.587 43.638 42.059 -0.013 0.000 1.354 14 L HN 0.672 nan 8.230 nan 0.000 0.415 15 F N 1.493 121.454 119.950 0.018 0.000 2.578 15 F HA 0.901 5.428 4.527 -0.000 0.000 0.311 15 F C -1.016 174.815 175.800 0.051 0.000 1.094 15 F CA -0.501 57.516 58.000 0.029 0.000 0.923 15 F CB 1.744 40.772 39.000 0.046 0.000 1.230 15 F HN 0.582 nan 8.300 nan 0.000 0.450 16 A N 4.509 126.752 122.820 -0.961 0.000 2.539 16 A HA 0.955 5.275 4.320 -0.000 0.000 0.296 16 A C -1.569 175.563 177.584 -0.753 0.000 1.073 16 A CA -0.947 50.724 52.037 -0.609 0.000 0.700 16 A CB 1.935 20.850 19.000 -0.142 0.000 1.296 16 A HN 1.006 nan 8.150 nan 0.000 0.405 17 R N -0.745 119.559 120.500 -0.328 0.000 2.680 17 R HA 0.716 5.056 4.340 -0.000 0.000 0.269 17 R C -0.622 175.598 176.300 -0.133 0.000 1.026 17 R CA -0.002 55.970 56.100 -0.213 0.000 0.889 17 R CB 0.526 30.761 30.300 -0.108 0.000 1.241 17 R HN 0.785 nan 8.270 nan 0.000 0.463 18 T N -0.569 113.892 114.554 -0.155 0.000 2.922 18 T HA 0.558 4.908 4.350 -0.000 0.000 0.285 18 T C -0.015 174.498 174.700 -0.312 0.000 1.005 18 T CA -0.834 61.130 62.100 -0.227 0.000 1.061 18 T CB 1.053 69.830 68.868 -0.151 0.000 1.007 18 T HN 0.646 nan 8.240 nan 0.000 0.502 19 M N 2.915 122.190 119.600 -0.542 0.000 2.078 19 M HA 0.433 4.912 4.480 -0.000 0.000 0.320 19 M C -1.933 174.147 176.300 -0.368 0.000 0.969 19 M CA -0.640 54.331 55.300 -0.549 0.000 0.929 19 M CB 0.802 32.766 32.600 -1.060 0.000 1.504 19 M HN 0.497 nan 8.290 nan 0.000 0.419 20 D N 5.330 125.596 120.400 -0.224 0.000 2.303 20 D HA 0.557 5.197 4.640 -0.000 0.000 0.236 20 D C -1.318 174.935 176.300 -0.078 0.000 1.068 20 D CA 0.315 54.199 54.000 -0.193 0.000 0.830 20 D CB 1.194 41.908 40.800 -0.142 0.000 1.109 20 D HN 0.514 nan 8.370 nan 0.000 0.496 21 F N -0.228 119.463 119.950 -0.433 0.000 2.789 21 F HA 0.253 4.780 4.527 -0.000 0.000 0.319 21 F C 0.904 176.502 175.800 -0.337 0.000 1.168 21 F CA -0.732 57.046 58.000 -0.370 0.000 0.934 21 F CB 1.481 40.294 39.000 -0.310 0.000 1.375 21 F HN 0.147 nan 8.300 nan 0.000 0.480 22 T N -0.946 113.255 114.554 -0.588 0.000 3.054 22 T HA 0.396 4.746 4.350 -0.000 0.000 0.255 22 T C -0.168 174.497 174.700 -0.058 0.000 1.035 22 T CA 0.338 62.255 62.100 -0.305 0.000 0.941 22 T CB -0.310 68.306 68.868 -0.419 0.000 1.026 22 T HN 0.551 nan 8.240 nan 0.000 0.533 23 M N -0.520 119.127 119.600 0.078 0.000 2.643 23 M HA 0.591 5.071 4.480 -0.000 0.000 0.276 23 M C -2.342 174.104 176.300 0.243 0.000 1.200 23 M CA -0.800 54.610 55.300 0.183 0.000 0.863 23 M CB 1.754 34.445 32.600 0.151 0.000 1.711 23 M HN -0.118 nan 8.290 nan 0.000 0.492 24 E N 2.150 122.476 120.200 0.210 0.000 2.256 24 E HA 0.426 4.776 4.350 -0.000 0.000 0.243 24 E C -2.581 174.082 176.600 0.104 0.000 0.925 24 E CA -1.799 54.717 56.400 0.193 0.000 0.748 24 E CB 0.394 30.274 29.700 0.299 0.000 1.206 24 E HN 0.495 nan 8.360 nan 0.000 0.428 25 P HA -0.034 nan 4.420 nan 0.000 0.269 25 P C -0.170 177.108 177.300 -0.036 0.000 1.215 25 P CA -0.301 62.819 63.100 0.033 0.000 0.780 25 P CB 0.683 32.410 31.700 0.045 0.000 0.898 26 D N 0.841 121.198 120.400 -0.071 0.000 2.554 26 D HA 0.069 4.709 4.640 -0.000 0.000 0.251 26 D C -0.601 175.563 176.300 -0.226 0.000 1.213 26 D CA 0.884 54.783 54.000 -0.168 0.000 0.900 26 D CB -0.035 40.691 40.800 -0.123 0.000 1.135 26 D HN 0.147 nan 8.370 nan 0.000 0.522 27 S N 3.414 118.829 115.700 -0.474 0.000 2.568 27 S HA 0.748 5.218 4.470 -0.000 0.000 0.293 27 S C -0.589 173.451 174.600 -0.932 0.000 1.089 27 S CA -1.033 56.848 58.200 -0.531 0.000 0.945 27 S CB 2.088 65.104 63.200 -0.307 0.000 1.077 27 S HN 0.609 nan 8.310 nan 0.000 0.485 28 K N -0.605 119.442 120.400 -0.589 0.000 2.617 28 K HA 0.451 4.771 4.320 -0.000 0.000 0.293 28 K C -1.822 174.623 176.600 -0.259 0.000 1.034 28 K CA -0.762 55.251 56.287 -0.458 0.000 0.884 28 K CB 0.476 32.782 32.500 -0.324 0.000 1.541 28 K HN 0.359 nan 8.250 nan 0.000 0.409 29 V N 1.998 121.828 119.914 -0.139 0.000 2.488 29 V HA 0.328 4.448 4.120 -0.000 0.000 0.277 29 V C 0.189 176.235 176.094 -0.080 0.000 1.046 29 V CA -0.385 61.827 62.300 -0.146 0.000 0.986 29 V CB 0.411 32.228 31.823 -0.010 0.000 0.989 29 V HN 0.498 nan 8.190 nan 0.000 0.475 30 I N 5.862 126.317 120.570 -0.193 0.000 2.433 30 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 30 I C -0.449 175.545 176.117 -0.205 0.000 1.001 30 I CA -0.457 60.723 61.300 -0.200 0.000 1.119 30 I CB 2.019 39.864 38.000 -0.257 0.000 1.289 30 I HN 0.413 nan 8.210 nan 0.000 0.438 31 I N 6.523 126.983 120.570 -0.182 0.000 2.312 31 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 31 I C -0.396 175.476 176.117 -0.409 0.000 1.008 31 I CA -0.734 60.425 61.300 -0.235 0.000 1.226 31 I CB 1.539 39.493 38.000 -0.076 0.000 1.371 31 I HN 0.204 nan 8.210 nan 0.000 0.468 32 V N 9.239 128.755 119.914 -0.663 0.000 2.385 32 V HA 0.272 4.392 4.120 -0.000 0.000 0.269 32 V C -1.845 173.927 176.094 -0.537 0.000 1.043 32 V CA -1.523 60.301 62.300 -0.793 0.000 0.906 32 V CB 0.774 31.850 31.823 -1.245 0.000 0.995 32 V HN 0.571 nan 8.190 nan 0.000 0.467 33 P HA 0.263 nan 4.420 nan 0.000 0.274 33 P C -0.315 176.977 177.300 -0.015 0.000 1.256 33 P CA -0.735 62.298 63.100 -0.112 0.000 0.795 33 P CB 0.819 32.493 31.700 -0.042 0.000 1.038 34 R N 1.133 121.655 120.500 0.037 0.000 2.697 34 R HA 0.016 4.356 4.340 -0.000 0.000 0.265 34 R C 0.814 177.154 176.300 0.067 0.000 1.009 34 R CA 0.335 56.475 56.100 0.066 0.000 1.099 34 R CB -0.710 29.624 30.300 0.056 0.000 0.965 34 R HN 0.514 nan 8.270 nan 0.000 0.428 35 N N 0.312 119.045 118.700 0.056 0.000 2.741 35 N HA -0.294 4.446 4.740 -0.000 0.000 0.250 35 N C 0.073 175.609 175.510 0.042 0.000 1.115 35 N CA 1.281 54.347 53.050 0.027 0.000 0.724 35 N CB -1.464 37.023 38.487 0.000 0.000 1.090 35 N HN 0.698 nan 8.380 nan 0.000 0.558 36 Y N 0.881 121.160 120.300 -0.035 0.000 2.220 36 Y HA 0.141 4.691 4.550 -0.000 0.000 0.291 36 Y C 1.550 177.424 175.900 -0.043 0.000 1.129 36 Y CA 2.053 60.124 58.100 -0.049 0.000 1.161 36 Y CB 0.113 38.529 38.460 -0.075 0.000 0.997 36 Y HN 0.368 nan 8.280 nan 0.000 0.522 37 G N 1.272 110.105 108.800 0.054 0.000 3.055 37 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.686 37 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.686 37 G C -1.450 173.462 174.900 0.020 0.000 1.087 37 G CA -0.376 44.702 45.100 -0.037 0.000 0.779 37 G HN 0.174 nan 8.290 nan 0.000 0.599 38 I N 2.679 123.237 120.570 -0.020 0.000 2.498 38 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 38 I C 0.758 176.724 176.117 -0.252 0.000 1.032 38 I CA -1.056 60.183 61.300 -0.102 0.000 1.073 38 I CB 1.839 39.815 38.000 -0.039 0.000 1.251 38 I HN 0.527 nan 8.210 nan 0.000 0.426 39 R N 4.191 124.434 120.500 -0.428 0.000 2.734 39 R HA 0.219 4.559 4.340 -0.000 0.000 0.266 39 R C 0.912 176.882 176.300 -0.549 0.000 1.044 39 R CA -0.117 55.716 56.100 -0.445 0.000 1.128 39 R CB 1.082 31.128 30.300 -0.424 0.000 1.010 39 R HN 0.605 nan 8.270 nan 0.000 0.461 40 L N 1.549 122.611 121.223 -0.268 0.000 2.168 40 L HA 0.151 4.491 4.340 -0.000 0.000 0.203 40 L C 0.541 177.410 176.870 -0.003 0.000 1.078 40 L CA 0.931 55.657 54.840 -0.191 0.000 0.780 40 L CB 0.113 42.078 42.059 -0.156 0.000 0.939 40 L HN 0.301 nan 8.230 nan 0.000 0.451 41 L N -1.150 120.089 121.223 0.026 0.000 2.401 41 L HA 0.269 4.609 4.340 -0.000 0.000 0.266 41 L C 0.706 177.659 176.870 0.139 0.000 0.991 41 L CA -0.607 54.300 54.840 0.112 0.000 0.818 41 L CB 2.229 44.316 42.059 0.047 0.000 1.321 41 L HN -0.181 nan 8.230 nan 0.000 0.413 42 E N 0.984 121.291 120.200 0.179 0.000 2.204 42 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 42 E C 0.841 177.482 176.600 0.067 0.000 0.989 42 E CA 1.276 57.760 56.400 0.139 0.000 0.824 42 E CB 0.216 29.974 29.700 0.096 0.000 0.756 42 E HN 0.431 nan 8.360 nan 0.000 0.477 43 K N 0.360 120.790 120.400 0.049 0.000 2.410 43 K HA 0.154 4.474 4.320 -0.000 0.000 0.200 43 K C 0.031 176.644 176.600 0.021 0.000 1.023 43 K CA 0.113 56.418 56.287 0.029 0.000 1.149 43 K CB 0.642 33.157 32.500 0.024 0.000 0.859 43 K HN 0.012 nan 8.250 nan 0.000 0.514 44 E N -0.380 119.832 120.200 0.021 0.000 2.383 44 E HA 0.222 4.572 4.350 -0.000 0.000 0.275 44 E C -0.296 176.302 176.600 -0.002 0.000 0.918 44 E CA -0.624 55.781 56.400 0.009 0.000 0.764 44 E CB 1.414 31.120 29.700 0.010 0.000 1.252 44 E HN -0.079 nan 8.360 nan 0.000 0.449 45 N N -0.010 118.685 118.700 -0.009 0.000 2.457 45 N HA -0.000 4.740 4.740 -0.000 0.000 0.180 45 N C 0.216 175.707 175.510 -0.032 0.000 1.050 45 N CA 0.352 53.391 53.050 -0.019 0.000 0.906 45 N CB 0.311 38.787 38.487 -0.017 0.000 0.968 45 N HN 0.161 nan 8.380 nan 0.000 0.445 46 V N 1.712 121.608 119.914 -0.030 0.000 2.655 46 V HA 0.042 4.162 4.120 -0.000 0.000 0.300 46 V C 0.447 176.505 176.094 -0.061 0.000 1.044 46 V CA -0.004 62.275 62.300 -0.036 0.000 1.095 46 V CB 1.378 33.189 31.823 -0.020 0.000 0.952 46 V HN -0.188 nan 8.190 nan 0.000 0.485 47 V N 5.936 125.811 119.914 -0.065 0.000 2.487 47 V HA 0.433 4.553 4.120 -0.000 0.000 0.298 47 V C -0.236 175.819 176.094 -0.066 0.000 1.028 47 V CA -0.635 61.612 62.300 -0.087 0.000 0.860 47 V CB 1.885 33.649 31.823 -0.100 0.000 0.991 47 V HN 0.591 nan 8.190 nan 0.000 0.427 48 I N 3.722 124.254 120.570 -0.063 0.000 2.325 48 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 48 I C 0.459 176.559 176.117 -0.028 0.000 1.019 48 I CA -0.331 60.950 61.300 -0.031 0.000 1.302 48 I CB 0.705 38.703 38.000 -0.003 0.000 1.401 48 I HN 0.682 nan 8.210 nan 0.000 0.485 49 N N 6.507 125.189 118.700 -0.031 0.000 2.483 49 N HA -0.006 4.734 4.740 -0.000 0.000 0.264 49 N C -0.145 175.356 175.510 -0.015 0.000 1.197 49 N CA -0.141 52.893 53.050 -0.027 0.000 0.927 49 N CB 0.500 38.962 38.487 -0.041 0.000 1.065 49 N HN 0.586 nan 8.380 nan 0.000 0.461 50 N N 2.199 120.914 118.700 0.024 0.000 2.434 50 N HA 0.086 4.826 4.740 -0.000 0.000 0.272 50 N C -0.104 175.379 175.510 -0.046 0.000 1.040 50 N CA -0.447 52.625 53.050 0.036 0.000 0.956 50 N CB 1.538 40.142 38.487 0.195 0.000 1.108 50 N HN 0.394 nan 8.380 nan 0.000 0.481 51 S N 1.515 117.084 115.700 -0.219 0.000 2.382 51 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 51 S C -0.157 174.213 174.600 -0.385 0.000 1.027 51 S CA 1.058 58.985 58.200 -0.455 0.000 0.991 51 S CB -0.385 62.249 63.200 -0.943 0.000 0.823 51 S HN 0.655 nan 8.310 nan 0.000 0.469 52 Y N 0.300 120.672 120.300 0.120 0.000 2.429 52 Y HA 0.705 5.255 4.550 -0.000 0.000 0.342 52 Y C 0.276 176.322 175.900 0.244 0.000 1.004 52 Y CA -1.953 56.235 58.100 0.147 0.000 1.075 52 Y CB 0.637 39.173 38.460 0.127 0.000 1.214 52 Y HN 0.036 nan 8.280 nan 0.000 0.455 53 A N 3.221 126.240 122.820 0.332 0.000 2.332 53 A HA 0.769 5.089 4.320 -0.000 0.000 0.258 53 A C -0.923 176.846 177.584 0.308 0.000 1.087 53 A CA -0.114 52.027 52.037 0.174 0.000 0.802 53 A CB -0.181 18.858 19.000 0.064 0.000 1.042 53 A HN 0.723 nan 8.150 nan 0.000 0.489 54 F N -1.338 118.638 119.950 0.043 0.000 2.693 54 F HA 0.659 5.186 4.527 -0.000 0.000 0.309 54 F C -1.126 174.663 175.800 -0.018 0.000 1.129 54 F CA -1.191 56.828 58.000 0.031 0.000 0.948 54 F CB 1.211 40.243 39.000 0.053 0.000 1.315 54 F HN 0.540 nan 8.300 nan 0.000 0.447 55 V N 1.196 121.191 119.914 0.135 0.000 2.735 55 V HA 1.020 5.140 4.120 -0.000 0.000 0.310 55 V C -0.430 175.572 176.094 -0.154 0.000 1.061 55 V CA 0.310 62.574 62.300 -0.059 0.000 0.913 55 V CB 1.485 33.275 31.823 -0.055 0.000 1.005 55 V HN 1.620 nan 8.190 nan 0.000 0.428 56 G N 4.497 113.050 108.800 -0.413 0.000 2.428 56 G HA2 0.469 4.429 3.960 -0.000 0.000 0.304 56 G HA3 0.469 4.429 3.960 -0.000 0.000 0.304 56 G C -1.741 172.775 174.900 -0.639 0.000 1.303 56 G CA -0.823 43.854 45.100 -0.705 0.000 0.825 56 G HN 0.841 nan 8.290 nan 0.000 0.484 57 M N 0.605 119.971 119.600 -0.391 0.000 2.233 57 M HA 0.715 5.195 4.480 -0.000 0.000 0.355 57 M C 0.470 176.455 176.300 -0.525 0.000 1.191 57 M CA 0.695 55.811 55.300 -0.307 0.000 1.101 57 M CB 1.127 33.656 32.600 -0.118 0.000 1.592 57 M HN 1.330 nan 8.290 nan 0.000 0.461 58 G N 0.912 109.293 108.800 -0.698 0.000 2.490 58 G HA2 0.532 4.492 3.960 -0.000 0.000 0.308 58 G HA3 0.532 4.492 3.960 -0.000 0.000 0.308 58 G C -1.973 172.527 174.900 -0.668 0.000 1.286 58 G CA -0.537 43.882 45.100 -1.134 0.000 0.825 58 G HN 0.718 nan 8.290 nan 0.000 0.479 59 S N -1.517 113.928 115.700 -0.426 0.000 2.536 59 S HA 0.631 5.101 4.470 -0.000 0.000 0.298 59 S C 0.728 175.262 174.600 -0.110 0.000 1.083 59 S CA 0.479 58.583 58.200 -0.160 0.000 0.995 59 S CB 1.581 64.790 63.200 0.015 0.000 1.058 59 S HN 1.409 nan 8.310 nan 0.000 0.488 60 T N 0.116 114.616 114.554 -0.091 0.000 3.134 60 T HA 0.290 4.640 4.350 -0.000 0.000 0.260 60 T C 0.132 174.822 174.700 -0.016 0.000 1.027 60 T CA -0.254 61.815 62.100 -0.052 0.000 0.913 60 T CB -0.073 68.748 68.868 -0.078 0.000 1.046 60 T HN 0.465 nan 8.240 nan 0.000 0.553 61 D N 1.784 122.177 120.400 -0.011 0.000 2.347 61 D HA 0.199 4.839 4.640 -0.000 0.000 0.215 61 D C 1.175 177.485 176.300 0.018 0.000 0.976 61 D CA 0.304 54.304 54.000 -0.001 0.000 0.884 61 D CB 0.262 41.060 40.800 -0.003 0.000 0.915 61 D HN 0.706 nan 8.370 nan 0.000 0.526 62 I N -3.447 117.147 120.570 0.039 0.000 3.709 62 I HA 0.278 4.448 4.170 -0.000 0.000 0.274 62 I C 1.342 177.528 176.117 0.114 0.000 1.240 62 I CA -0.753 60.587 61.300 0.067 0.000 1.076 62 I CB 0.655 38.687 38.000 0.052 0.000 1.389 62 I HN -0.443 nan 8.210 nan 0.000 0.529 63 T N 0.259 114.907 114.554 0.158 0.000 2.777 63 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 63 T C 0.832 175.612 174.700 0.133 0.000 1.040 63 T CA 1.232 63.405 62.100 0.121 0.000 1.141 63 T CB -0.255 68.673 68.868 0.100 0.000 0.868 63 T HN 0.577 nan 8.240 nan 0.000 0.444 64 S N 1.211 117.039 115.700 0.214 0.000 2.568 64 S HA 0.466 4.935 4.470 -0.000 0.000 0.302 64 S C -2.701 172.064 174.600 0.275 0.000 1.082 64 S CA -1.411 56.896 58.200 0.179 0.000 1.009 64 S CB 1.789 64.939 63.200 -0.083 0.000 1.069 64 S HN 0.112 nan 8.310 nan 0.000 0.500 65 P HA 0.092 nan 4.420 nan 0.000 0.264 65 P C -1.025 176.399 177.300 0.207 0.000 1.193 65 P CA -0.053 63.107 63.100 0.101 0.000 0.763 65 P CB 0.292 31.967 31.700 -0.042 0.000 0.810 66 V N 5.643 125.625 119.914 0.113 0.000 2.333 66 V HA 0.178 4.298 4.120 -0.000 0.000 0.274 66 V C 0.463 176.537 176.094 -0.034 0.000 1.028 66 V CA -0.561 61.804 62.300 0.109 0.000 0.851 66 V CB 1.068 32.919 31.823 0.048 0.000 1.000 66 V HN 0.426 nan 8.190 nan 0.000 0.456 67 L N 5.694 126.957 121.223 0.067 0.000 2.289 67 L HA 0.402 4.741 4.340 -0.000 0.000 0.285 67 L C 0.560 177.502 176.870 0.119 0.000 1.049 67 L CA -0.108 54.723 54.840 -0.014 0.000 0.804 67 L CB 1.476 43.633 42.059 0.164 0.000 1.195 67 L HN 0.626 nan 8.230 nan 0.000 0.428 68 Y N 0.835 121.230 120.300 0.158 0.000 2.420 68 Y HA 0.015 4.565 4.550 -0.000 0.000 0.292 68 Y C 0.666 176.701 175.900 0.225 0.000 1.119 68 Y CA -0.810 57.402 58.100 0.187 0.000 1.229 68 Y CB -0.096 38.511 38.460 0.246 0.000 1.026 68 Y HN 0.664 nan 8.280 nan 0.000 0.554 69 D N -3.229 117.393 120.400 0.370 0.000 2.755 69 D HA 0.557 5.197 4.640 -0.000 0.000 0.277 69 D C -0.241 176.254 176.300 0.325 0.000 1.261 69 D CA -0.326 53.895 54.000 0.369 0.000 0.759 69 D CB 1.295 42.415 40.800 0.533 0.000 1.279 69 D HN 0.191 nan 8.370 nan 0.000 0.420 70 G N -1.529 107.484 108.800 0.355 0.000 2.315 70 G HA2 0.525 4.485 3.960 -0.000 0.000 0.294 70 G HA3 0.525 4.485 3.960 -0.000 0.000 0.294 70 G C -2.064 173.020 174.900 0.306 0.000 1.300 70 G CA -0.201 45.092 45.100 0.321 0.000 0.843 70 G HN 1.100 nan 8.290 nan 0.000 0.527 71 V N 0.940 121.027 119.914 0.288 0.000 2.760 71 V HA 0.726 4.845 4.120 -0.000 0.000 0.309 71 V C -0.759 175.466 176.094 0.217 0.000 1.077 71 V CA -0.554 61.883 62.300 0.228 0.000 0.910 71 V CB 1.819 33.790 31.823 0.246 0.000 1.008 71 V HN 1.357 nan 8.190 nan 0.000 0.424 72 N N 3.474 122.271 118.700 0.161 0.000 2.530 72 N HA 0.308 5.048 4.740 -0.000 0.000 0.283 72 N C 0.579 176.142 175.510 0.089 0.000 1.238 72 N CA -0.114 53.047 53.050 0.184 0.000 0.971 72 N CB 0.676 39.254 38.487 0.152 0.000 1.195 72 N HN 0.764 nan 8.380 nan 0.000 0.583 73 E N -1.366 118.881 120.200 0.078 0.000 2.478 73 E HA -0.033 4.317 4.350 -0.000 0.000 0.198 73 E C 0.171 176.735 176.600 -0.060 0.000 1.046 73 E CA 0.611 57.029 56.400 0.031 0.000 0.870 73 E CB -0.089 29.654 29.700 0.072 0.000 0.818 73 E HN 0.307 nan 8.360 nan 0.000 0.527 74 K N 0.051 120.352 120.400 -0.165 0.000 2.373 74 K HA 0.165 4.485 4.320 -0.000 0.000 0.202 74 K C 0.930 177.458 176.600 -0.119 0.000 1.025 74 K CA 0.441 56.594 56.287 -0.222 0.000 1.115 74 K CB 1.041 33.248 32.500 -0.489 0.000 0.858 74 K HN 0.326 nan 8.250 nan 0.000 0.525 75 G N 1.518 110.287 108.800 -0.051 0.000 2.157 75 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 75 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 75 G C -0.182 174.720 174.900 0.003 0.000 0.979 75 G CA 0.089 45.186 45.100 -0.005 0.000 0.650 75 G HN 0.258 nan 8.290 nan 0.000 0.529 76 L N 1.269 122.483 121.223 -0.016 0.000 2.367 76 L HA 0.810 5.150 4.340 -0.000 0.000 0.275 76 L C 0.478 177.387 176.870 0.065 0.000 1.129 76 L CA -0.050 54.797 54.840 0.011 0.000 0.839 76 L CB 0.614 42.657 42.059 -0.027 0.000 1.133 76 L HN 0.252 nan 8.230 nan 0.000 0.453 77 M N 4.257 123.896 119.600 0.065 0.000 2.535 77 M HA 0.807 5.287 4.480 -0.000 0.000 0.314 77 M C 0.043 176.282 176.300 -0.102 0.000 1.153 77 M CA -0.549 54.773 55.300 0.037 0.000 0.924 77 M CB 2.244 34.868 32.600 0.040 0.000 1.710 77 M HN 0.726 nan 8.290 nan 0.000 0.451 78 G N 0.717 109.397 108.800 -0.201 0.000 2.559 78 G HA2 0.854 4.814 3.960 -0.000 0.000 0.291 78 G HA3 0.854 4.814 3.960 -0.000 0.000 0.291 78 G C -2.460 172.240 174.900 -0.333 0.000 1.424 78 G CA -0.444 44.318 45.100 -0.563 0.000 0.786 78 G HN 0.963 nan 8.290 nan 0.000 0.485 79 A N -0.319 122.250 122.820 -0.418 0.000 2.604 79 A HA 0.787 5.107 4.320 -0.000 0.000 0.295 79 A C -0.510 177.059 177.584 -0.025 0.000 1.067 79 A CA -0.435 51.604 52.037 0.004 0.000 0.683 79 A CB 1.443 20.622 19.000 0.299 0.000 1.281 79 A HN 1.677 nan 8.150 nan 0.000 0.407 80 M N 1.039 120.712 119.600 0.122 0.000 2.268 80 M HA 0.848 5.328 4.480 -0.000 0.000 0.344 80 M C -1.582 174.741 176.300 0.038 0.000 1.106 80 M CA -0.429 54.896 55.300 0.042 0.000 1.010 80 M CB 0.825 33.525 32.600 0.166 0.000 1.649 80 M HN 0.391 nan 8.290 nan 0.000 0.443 81 L N 2.267 123.492 121.223 0.004 0.000 2.301 81 L HA 0.591 4.931 4.340 -0.000 0.000 0.264 81 L C -0.728 176.313 176.870 0.285 0.000 1.016 81 L CA -0.548 54.388 54.840 0.159 0.000 0.821 81 L CB 1.469 43.629 42.059 0.169 0.000 1.346 81 L HN 0.541 nan 8.230 nan 0.000 0.429 82 Y N 0.617 121.006 120.300 0.147 0.000 2.457 82 Y HA 0.109 4.658 4.550 -0.000 0.000 0.341 82 Y C -0.380 175.597 175.900 0.127 0.000 1.240 82 Y CA 0.731 58.918 58.100 0.145 0.000 1.437 82 Y CB 0.406 38.953 38.460 0.144 0.000 1.328 82 Y HN 0.402 nan 8.280 nan 0.000 0.588 83 Y N 2.646 122.816 120.300 -0.216 0.000 2.721 83 Y HA 0.523 5.073 4.550 -0.000 0.000 0.284 83 Y C -0.339 175.473 175.900 -0.147 0.000 0.976 83 Y CA -1.201 56.705 58.100 -0.324 0.000 1.142 83 Y CB -0.319 37.858 38.460 -0.471 0.000 1.168 83 Y HN 0.670 nan 8.280 nan 0.000 0.615 84 A N 1.111 123.917 122.820 -0.023 0.000 2.511 84 A HA 0.414 4.734 4.320 -0.000 0.000 0.242 84 A C 1.427 178.954 177.584 -0.097 0.000 1.069 84 A CA 1.302 53.313 52.037 -0.043 0.000 0.763 84 A CB -0.239 18.839 19.000 0.129 0.000 1.001 84 A HN 1.527 nan 8.150 nan 0.000 0.498 85 T N -1.184 113.253 114.554 -0.195 0.000 7.679 85 T HA -0.289 4.061 4.350 -0.000 0.000 0.300 85 T C 0.591 174.942 174.700 -0.581 0.000 2.098 85 T CA 2.412 64.309 62.100 -0.337 0.000 3.313 85 T CB -2.432 66.233 68.868 -0.338 0.000 1.898 85 T HN 0.852 nan 8.240 nan 0.000 1.144 86 F N 1.804 121.412 119.950 -0.570 0.000 2.553 86 F HA 0.730 5.256 4.527 -0.000 0.000 0.282 86 F C 1.941 177.427 175.800 -0.522 0.000 1.089 86 F CA 0.059 57.645 58.000 -0.691 0.000 1.411 86 F CB -0.011 38.195 39.000 -1.324 0.000 1.125 86 F HN 0.526 nan 8.300 nan 0.000 0.610 87 A N 0.735 123.365 122.820 -0.317 0.000 2.511 87 A HA 0.470 4.790 4.320 -0.000 0.000 0.242 87 A C -0.105 177.202 177.584 -0.463 0.000 1.069 87 A CA 0.606 52.534 52.037 -0.182 0.000 0.763 87 A CB -0.287 18.627 19.000 -0.144 0.000 1.001 87 A HN 0.191 nan 8.150 nan 0.000 0.498 88 T N 2.493 116.766 114.554 -0.468 0.000 3.109 88 T HA 0.556 4.906 4.350 -0.000 0.000 0.311 88 T C -1.362 173.201 174.700 -0.228 0.000 1.011 88 T CA -0.126 61.758 62.100 -0.359 0.000 1.026 88 T CB 0.504 69.303 68.868 -0.115 0.000 1.047 88 T HN 0.447 nan 8.240 nan 0.000 0.448 89 Y N 0.811 121.153 120.300 0.070 0.000 2.630 89 Y HA 0.842 5.392 4.550 -0.000 0.000 0.337 89 Y C 0.377 176.316 175.900 0.065 0.000 1.051 89 Y CA -1.728 56.421 58.100 0.082 0.000 1.121 89 Y CB 1.106 39.617 38.460 0.086 0.000 1.299 89 Y HN 0.778 nan 8.280 nan 0.000 0.498 90 A N 0.129 123.099 122.820 0.249 0.000 2.299 90 A HA 0.510 4.830 4.320 -0.000 0.000 0.332 90 A C 0.139 177.801 177.584 0.130 0.000 1.131 90 A CA -0.513 51.613 52.037 0.149 0.000 0.844 90 A CB 0.469 19.542 19.000 0.121 0.000 1.251 90 A HN 0.773 nan 8.150 nan 0.000 0.486 91 D N -0.069 120.388 120.400 0.095 0.000 2.213 91 D HA 0.034 4.674 4.640 -0.000 0.000 0.205 91 D C 0.468 176.810 176.300 0.069 0.000 0.961 91 D CA 1.509 55.558 54.000 0.082 0.000 0.853 91 D CB 0.347 41.186 40.800 0.066 0.000 0.967 91 D HN 0.803 nan 8.370 nan 0.000 0.496 92 E N -0.066 120.173 120.200 0.065 0.000 2.393 92 E HA 0.521 4.871 4.350 -0.000 0.000 0.273 92 E C -2.948 173.689 176.600 0.062 0.000 0.918 92 E CA -2.118 54.316 56.400 0.056 0.000 0.773 92 E CB 1.971 31.698 29.700 0.046 0.000 1.275 92 E HN -0.297 nan 8.360 nan 0.000 0.451 93 P HA 0.092 nan 4.420 nan 0.000 0.268 93 P C -0.968 176.366 177.300 0.057 0.000 1.205 93 P CA -0.281 62.859 63.100 0.066 0.000 0.771 93 P CB 0.424 32.163 31.700 0.065 0.000 0.858 94 K N 2.665 123.101 120.400 0.061 0.000 2.436 94 K HA 0.038 4.357 4.320 -0.000 0.000 0.275 94 K C 0.668 177.291 176.600 0.039 0.000 0.999 94 K CA -0.210 56.106 56.287 0.048 0.000 0.980 94 K CB 0.235 32.765 32.500 0.049 0.000 0.919 94 K HN 0.356 nan 8.250 nan 0.000 0.484 95 K N 1.605 122.023 120.400 0.029 0.000 2.524 95 K HA 0.017 4.337 4.320 -0.000 0.000 0.279 95 K C 0.902 177.511 176.600 0.015 0.000 0.993 95 K CA 0.729 57.029 56.287 0.021 0.000 1.030 95 K CB -0.075 32.435 32.500 0.017 0.000 0.891 95 K HN 0.858 nan 8.250 nan 0.000 0.488 96 G N 1.261 110.067 108.800 0.010 0.000 2.217 96 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 96 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 96 G C 0.147 175.043 174.900 -0.006 0.000 0.990 96 G CA 0.457 45.556 45.100 -0.002 0.000 0.627 96 G HN 1.137 nan 8.290 nan 0.000 0.522 97 T N -1.936 112.627 114.554 0.016 0.000 2.924 97 T HA 0.778 5.127 4.350 -0.000 0.000 0.291 97 T C -0.131 174.614 174.700 0.075 0.000 1.045 97 T CA -0.735 61.384 62.100 0.032 0.000 1.015 97 T CB 2.347 71.248 68.868 0.056 0.000 1.103 97 T HN 0.429 nan 8.240 nan 0.000 0.496 98 R N 0.156 120.743 120.500 0.145 0.000 2.486 98 R HA 0.620 4.960 4.340 -0.000 0.000 0.286 98 R C 0.792 177.217 176.300 0.207 0.000 0.999 98 R CA -0.761 55.452 56.100 0.187 0.000 0.993 98 R CB 1.215 31.681 30.300 0.277 0.000 1.084 98 R HN 0.916 nan 8.270 nan 0.000 0.487 99 G N 1.641 110.505 108.800 0.107 0.000 2.503 99 G HA2 0.400 4.360 3.960 -0.000 0.000 0.257 99 G HA3 0.400 4.360 3.960 -0.000 0.000 0.257 99 G C -0.680 174.205 174.900 -0.026 0.000 1.214 99 G CA -0.373 44.762 45.100 0.059 0.000 0.839 99 G HN 0.532 nan 8.290 nan 0.000 0.559 100 I N 1.000 121.522 120.570 -0.081 0.000 2.656 100 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 100 I C -0.677 175.382 176.117 -0.097 0.000 1.144 100 I CA -1.116 60.079 61.300 -0.176 0.000 1.038 100 I CB 2.046 39.774 38.000 -0.453 0.000 1.244 100 I HN 0.423 nan 8.210 nan 0.000 0.420 101 N N 7.962 126.649 118.700 -0.022 0.000 2.468 101 N HA 0.126 4.866 4.740 -0.000 0.000 0.265 101 N C -1.967 173.477 175.510 -0.110 0.000 1.199 101 N CA -1.068 51.944 53.050 -0.062 0.000 0.928 101 N CB 1.650 40.122 38.487 -0.024 0.000 1.059 101 N HN 0.380 nan 8.380 nan 0.000 0.467 102 P HA -0.189 nan 4.420 nan 0.000 0.217 102 P C 1.256 178.588 177.300 0.053 0.000 1.148 102 P CA 1.128 64.158 63.100 -0.117 0.000 0.834 102 P CB 0.191 31.666 31.700 -0.375 0.000 0.783 103 V N -5.934 113.943 119.914 -0.062 0.000 3.461 103 V HA -0.043 4.077 4.120 -0.000 0.000 0.267 103 V C 1.230 177.304 176.094 -0.035 0.000 1.186 103 V CA 1.267 63.540 62.300 -0.045 0.000 1.154 103 V CB -1.612 30.117 31.823 -0.158 0.000 0.802 103 V HN 0.028 nan 8.190 nan 0.000 0.474 104 Y N -0.421 119.892 120.300 0.021 0.000 2.458 104 Y HA 0.410 4.960 4.550 -0.000 0.000 0.256 104 Y C 2.216 178.087 175.900 -0.048 0.000 1.159 104 Y CA -0.266 57.828 58.100 -0.010 0.000 1.261 104 Y CB -0.008 38.417 38.460 -0.058 0.000 1.119 104 Y HN 0.103 nan 8.280 nan 0.000 0.524 105 V N -0.135 119.829 119.914 0.084 0.000 2.295 105 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 105 V C 2.214 178.323 176.094 0.024 0.000 1.049 105 V CA 1.499 63.758 62.300 -0.069 0.000 1.024 105 V CB -0.427 31.163 31.823 -0.389 0.000 0.648 105 V HN 0.255 nan 8.190 nan 0.000 0.447 106 I N 0.140 120.793 120.570 0.139 0.000 2.179 106 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 106 I C 2.625 178.743 176.117 0.003 0.000 1.088 106 I CA 1.702 63.100 61.300 0.164 0.000 1.357 106 I CB -1.552 36.567 38.000 0.199 0.000 1.051 106 I HN 0.281 nan 8.210 nan 0.000 0.409 107 S N 0.401 116.129 115.700 0.047 0.000 2.370 107 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 107 S C 1.916 176.423 174.600 -0.155 0.000 1.033 107 S CA 1.177 59.367 58.200 -0.017 0.000 1.011 107 S CB -0.167 63.186 63.200 0.256 0.000 0.852 107 S HN 0.460 nan 8.310 nan 0.000 0.457 108 Q N 0.414 120.183 119.800 -0.052 0.000 2.079 108 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 108 Q C 2.448 178.397 176.000 -0.084 0.000 0.974 108 Q CA 1.003 56.773 55.803 -0.054 0.000 0.840 108 Q CB -0.699 28.009 28.738 -0.051 0.000 0.898 108 Q HN 0.436 nan 8.270 nan 0.000 0.430 109 V N 1.191 121.039 119.914 -0.109 0.000 2.323 109 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 109 V C 2.458 178.439 176.094 -0.188 0.000 1.041 109 V CA 1.195 63.400 62.300 -0.160 0.000 1.025 109 V CB -0.596 31.072 31.823 -0.258 0.000 0.656 109 V HN 0.258 nan 8.190 nan 0.000 0.451 110 L N 0.572 121.619 121.223 -0.294 0.000 2.079 110 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 110 L C 2.517 179.137 176.870 -0.416 0.000 1.081 110 L CA 1.749 56.321 54.840 -0.446 0.000 0.752 110 L CB -1.074 40.503 42.059 -0.804 0.000 0.896 110 L HN 0.503 nan 8.230 nan 0.000 0.433 111 G N -0.914 107.592 108.800 -0.489 0.000 2.534 111 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 111 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 111 G C 1.202 176.174 174.900 0.120 0.000 1.128 111 G CA 0.408 45.531 45.100 0.039 0.000 0.784 111 G HN 0.390 nan 8.290 nan 0.000 0.542 112 N N -1.314 117.440 118.700 0.090 0.000 2.082 112 N HA 0.110 4.850 4.740 -0.000 0.000 0.228 112 N C -0.632 174.993 175.510 0.193 0.000 1.341 112 N CA -0.089 52.997 53.050 0.061 0.000 0.873 112 N CB 1.225 39.702 38.487 -0.017 0.000 1.137 112 N HN 0.123 nan 8.380 nan 0.000 0.505 113 C N 0.144 119.560 119.300 0.193 0.000 2.707 113 C HA 0.547 5.007 4.460 -0.000 0.000 0.313 113 C C 1.812 176.805 174.990 0.005 0.000 1.209 113 C CA -0.563 58.497 59.018 0.071 0.000 1.635 113 C CB 2.238 29.916 27.740 -0.103 0.000 2.206 113 C HN -0.034 nan 8.230 nan 0.000 0.485 114 V N 0.810 120.697 119.914 -0.045 0.000 2.854 114 V HA 0.125 4.245 4.120 -0.000 0.000 0.236 114 V C 1.185 177.223 176.094 -0.093 0.000 1.157 114 V CA 1.183 63.407 62.300 -0.125 0.000 1.187 114 V CB 0.001 31.747 31.823 -0.129 0.000 0.949 114 V HN 0.972 nan 8.190 nan 0.000 0.488 115 T N -1.567 112.942 114.554 -0.075 0.000 2.948 115 T HA 0.416 4.766 4.350 -0.000 0.000 0.285 115 T C 1.129 175.776 174.700 -0.087 0.000 1.019 115 T CA 0.251 62.312 62.100 -0.066 0.000 1.013 115 T CB 1.800 70.639 68.868 -0.048 0.000 1.117 115 T HN 0.194 nan 8.240 nan 0.000 0.533 116 V N -1.011 118.864 119.914 -0.066 0.000 2.407 116 V HA -0.073 4.047 4.120 -0.000 0.000 0.248 116 V C 1.980 178.022 176.094 -0.086 0.000 1.055 116 V CA 1.845 64.099 62.300 -0.077 0.000 1.049 116 V CB -1.155 30.651 31.823 -0.027 0.000 0.662 116 V HN 0.797 nan 8.190 nan 0.000 0.455 117 D N 0.913 121.275 120.400 -0.063 0.000 2.123 117 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 117 D C 1.954 178.207 176.300 -0.079 0.000 0.992 117 D CA 1.801 55.765 54.000 -0.060 0.000 0.833 117 D CB -0.415 40.359 40.800 -0.042 0.000 0.954 117 D HN 0.510 nan 8.370 nan 0.000 0.455 118 D N -0.103 120.246 120.400 -0.085 0.000 2.123 118 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 118 D C 2.281 178.496 176.300 -0.142 0.000 0.992 118 D CA 0.428 54.373 54.000 -0.093 0.000 0.833 118 D CB -0.259 40.497 40.800 -0.073 0.000 0.954 118 D HN 0.099 nan 8.370 nan 0.000 0.455 119 V N 1.145 120.935 119.914 -0.206 0.000 2.295 119 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 119 V C 2.540 178.497 176.094 -0.228 0.000 1.049 119 V CA 1.131 63.234 62.300 -0.328 0.000 1.024 119 V CB -0.370 31.110 31.823 -0.572 0.000 0.648 119 V HN 0.165 nan 8.190 nan 0.000 0.447 120 I N 0.022 120.499 120.570 -0.155 0.000 2.226 120 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 120 I C 2.601 178.664 176.117 -0.090 0.000 1.100 120 I CA 2.032 63.274 61.300 -0.097 0.000 1.374 120 I CB -0.342 37.619 38.000 -0.065 0.000 1.057 120 I HN 0.412 nan 8.210 nan 0.000 0.413 121 E N 1.197 121.340 120.200 -0.095 0.000 2.077 121 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 121 E C 2.141 178.664 176.600 -0.129 0.000 0.989 121 E CA 1.283 57.626 56.400 -0.095 0.000 0.800 121 E CB 0.087 29.737 29.700 -0.083 0.000 0.746 121 E HN 0.108 nan 8.360 nan 0.000 0.452 122 K N 0.608 120.921 120.400 -0.145 0.000 2.044 122 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 122 K C 1.992 178.471 176.600 -0.202 0.000 1.049 122 K CA 1.215 57.392 56.287 -0.183 0.000 0.927 122 K CB -0.483 31.933 32.500 -0.140 0.000 0.713 122 K HN 0.173 nan 8.250 nan 0.000 0.443 123 L N 1.262 122.423 121.223 -0.103 0.000 2.191 123 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 123 L C 2.198 179.047 176.870 -0.035 0.000 1.103 123 L CA 2.278 57.110 54.840 -0.013 0.000 0.769 123 L CB -1.746 40.313 42.059 0.000 0.000 0.908 123 L HN 0.542 nan 8.230 nan 0.000 0.438 124 T N -3.441 111.064 114.554 -0.082 0.000 2.929 124 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 124 T C 1.841 176.473 174.700 -0.113 0.000 1.085 124 T CA 1.266 63.324 62.100 -0.071 0.000 1.125 124 T CB -0.400 68.430 68.868 -0.065 0.000 0.874 124 T HN 0.409 nan 8.240 nan 0.000 0.494 125 S N -0.678 114.873 115.700 -0.249 0.000 2.603 125 S HA 0.214 4.684 4.470 -0.000 0.000 0.220 125 S C -0.240 174.154 174.600 -0.343 0.000 0.967 125 S CA -0.707 57.280 58.200 -0.354 0.000 0.920 125 S CB -0.504 62.383 63.200 -0.521 0.000 0.773 125 S HN 0.540 nan 8.310 nan 0.000 0.529 126 Y N 0.818 121.109 120.300 -0.016 0.000 2.524 126 Y HA 0.628 5.178 4.550 -0.000 0.000 0.344 126 Y C 0.098 176.006 175.900 0.013 0.000 1.012 126 Y CA -1.560 56.535 58.100 -0.007 0.000 1.068 126 Y CB 1.739 40.186 38.460 -0.022 0.000 1.249 126 Y HN -0.090 nan 8.280 nan 0.000 0.468 127 T N 3.594 118.278 114.554 0.216 0.000 2.809 127 T HA 0.429 4.779 4.350 -0.000 0.000 0.284 127 T C -0.730 174.036 174.700 0.111 0.000 0.992 127 T CA -0.631 61.556 62.100 0.145 0.000 0.957 127 T CB 0.619 69.556 68.868 0.115 0.000 0.942 127 T HN 0.208 nan 8.240 nan 0.000 0.439 128 L N 4.040 125.333 121.223 0.117 0.000 2.410 128 L HA 0.345 4.685 4.340 -0.000 0.000 0.273 128 L C -0.050 176.849 176.870 0.049 0.000 1.144 128 L CA 0.389 55.253 54.840 0.041 0.000 0.863 128 L CB -0.010 42.110 42.059 0.102 0.000 1.140 128 L HN 0.456 nan 8.230 nan 0.000 0.463 129 L N 3.272 124.471 121.223 -0.040 0.000 2.334 129 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 129 L C 0.626 177.502 176.870 0.011 0.000 1.020 129 L CA -0.842 54.017 54.840 0.033 0.000 0.812 129 L CB 1.045 43.123 42.059 0.032 0.000 1.264 129 L HN 0.486 nan 8.230 nan 0.000 0.439 130 N N 2.123 120.910 118.700 0.145 0.000 3.167 130 N HA -0.025 4.715 4.740 -0.000 0.000 0.318 130 N C -0.251 175.334 175.510 0.125 0.000 1.268 130 N CA 0.326 53.495 53.050 0.198 0.000 1.197 130 N CB -0.066 38.552 38.487 0.218 0.000 1.464 130 N HN 0.551 nan 8.380 nan 0.000 0.555 131 E N 0.325 120.553 120.200 0.047 0.000 2.227 131 E HA 0.444 4.794 4.350 -0.000 0.000 0.282 131 E C -0.391 176.226 176.600 0.027 0.000 1.015 131 E CA -0.696 55.724 56.400 0.033 0.000 0.823 131 E CB 1.146 30.851 29.700 0.007 0.000 1.081 131 E HN 0.305 nan 8.360 nan 0.000 0.396 132 A N 4.035 126.865 122.820 0.017 0.000 2.280 132 A HA 0.344 4.664 4.320 -0.000 0.000 0.268 132 A C -0.254 177.306 177.584 -0.039 0.000 1.111 132 A CA -0.230 51.794 52.037 -0.022 0.000 0.814 132 A CB 0.247 19.176 19.000 -0.119 0.000 1.093 132 A HN 0.858 nan 8.150 nan 0.000 0.498 133 N N -2.145 116.526 118.700 -0.048 0.000 2.416 133 N HA 0.396 5.136 4.740 -0.000 0.000 0.276 133 N C 0.268 175.755 175.510 -0.040 0.000 1.261 133 N CA -0.340 52.681 53.050 -0.048 0.000 0.790 133 N CB 1.114 39.561 38.487 -0.067 0.000 1.554 133 N HN 0.609 nan 8.380 nan 0.000 0.481 134 I N -1.009 119.544 120.570 -0.028 0.000 2.756 134 I HA -0.031 4.139 4.170 -0.000 0.000 0.262 134 I C 1.423 177.537 176.117 -0.005 0.000 1.225 134 I CA 0.630 61.918 61.300 -0.020 0.000 1.472 134 I CB -0.281 37.711 38.000 -0.012 0.000 1.094 134 I HN 0.720 nan 8.210 nan 0.000 0.454 135 I N 1.180 121.752 120.570 0.004 0.000 2.277 135 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 135 I C 1.822 177.970 176.117 0.051 0.000 1.094 135 I CA 1.728 63.044 61.300 0.026 0.000 1.393 135 I CB 0.086 38.103 38.000 0.028 0.000 1.078 135 I HN 0.252 nan 8.210 nan 0.000 0.417 136 L N 0.381 121.638 121.223 0.056 0.000 2.609 136 L HA 0.393 4.733 4.340 -0.000 0.000 0.230 136 L C 1.510 178.428 176.870 0.079 0.000 1.087 136 L CA 0.520 55.425 54.840 0.108 0.000 0.874 136 L CB 0.131 42.287 42.059 0.161 0.000 1.114 136 L HN 0.609 nan 8.230 nan 0.000 0.488 137 G N 0.746 109.546 108.800 -0.001 0.000 2.728 137 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.269 137 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.269 137 G C -0.020 174.807 174.900 -0.120 0.000 1.334 137 G CA -0.209 44.819 45.100 -0.120 0.000 0.974 137 G HN 0.021 nan 8.290 nan 0.000 0.550 138 F N 2.671 122.662 119.950 0.068 0.000 2.539 138 F HA 0.481 5.008 4.527 -0.000 0.000 0.340 138 F C 1.463 177.317 175.800 0.089 0.000 1.185 138 F CA 0.377 58.422 58.000 0.076 0.000 1.333 138 F CB 0.583 39.631 39.000 0.080 0.000 1.152 138 F HN 0.769 nan 8.300 nan 0.000 0.602 139 A N 3.883 126.891 122.820 0.313 0.000 2.511 139 A HA 0.298 4.618 4.320 -0.000 0.000 0.242 139 A C -2.179 175.570 177.584 0.275 0.000 1.069 139 A CA -1.262 50.900 52.037 0.208 0.000 0.763 139 A CB -0.772 18.312 19.000 0.140 0.000 1.001 139 A HN 0.418 nan 8.150 nan 0.000 0.498 140 P HA 0.257 nan 4.420 nan 0.000 0.275 140 P C -2.841 174.518 177.300 0.098 0.000 1.228 140 P CA -1.500 61.680 63.100 0.133 0.000 0.786 140 P CB 0.190 31.975 31.700 0.143 0.000 0.927 141 P HA 0.288 nan 4.420 nan 0.000 0.282 141 P C -0.728 176.445 177.300 -0.212 0.000 1.274 141 P CA 0.314 63.315 63.100 -0.164 0.000 0.770 141 P CB 0.611 32.128 31.700 -0.306 0.000 0.867 142 L N 4.171 125.437 121.223 0.072 0.000 2.350 142 L HA 0.608 4.948 4.340 -0.000 0.000 0.260 142 L C 0.571 177.382 176.870 -0.099 0.000 1.015 142 L CA -0.896 53.902 54.840 -0.069 0.000 0.821 142 L CB 2.245 44.196 42.059 -0.181 0.000 1.370 142 L HN 0.587 nan 8.230 nan 0.000 0.416 143 H N -1.171 117.594 119.070 -0.507 0.000 2.941 143 H HA 0.706 5.261 4.556 -0.000 0.000 0.344 143 H C -1.892 172.987 175.328 -0.748 0.000 1.235 143 H CA -1.005 54.649 56.048 -0.657 0.000 1.149 143 H CB 1.986 31.285 29.762 -0.772 0.000 1.885 143 H HN 0.357 nan 8.280 nan 0.000 0.558 144 Y N -0.490 119.748 120.300 -0.104 0.000 2.492 144 Y HA 0.468 5.018 4.550 -0.000 0.000 0.346 144 Y C -0.093 175.607 175.900 -0.333 0.000 0.997 144 Y CA -0.913 57.063 58.100 -0.207 0.000 1.025 144 Y CB 2.798 41.247 38.460 -0.018 0.000 1.263 144 Y HN 0.824 nan 8.280 nan 0.000 0.454 145 T N 2.524 116.829 114.554 -0.416 0.000 2.893 145 T HA 0.808 5.158 4.350 -0.000 0.000 0.291 145 T C -1.697 172.459 174.700 -0.906 0.000 1.028 145 T CA -0.543 61.292 62.100 -0.442 0.000 0.995 145 T CB 0.501 69.197 68.868 -0.288 0.000 1.051 145 T HN 0.391 nan 8.240 nan 0.000 0.470 146 F N 1.123 120.947 119.950 -0.209 0.000 2.601 146 F HA 0.624 5.151 4.527 -0.000 0.000 0.309 146 F C 0.175 175.836 175.800 -0.231 0.000 1.089 146 F CA -0.709 57.145 58.000 -0.244 0.000 0.940 146 F CB 2.904 41.819 39.000 -0.142 0.000 1.273 146 F HN 0.401 nan 8.300 nan 0.000 0.450 147 T N 1.260 115.777 114.554 -0.061 0.000 2.991 147 T HA 0.393 4.743 4.350 -0.000 0.000 0.303 147 T C -1.208 173.495 174.700 0.004 0.000 1.015 147 T CA -0.887 61.192 62.100 -0.036 0.000 1.007 147 T CB 1.480 70.311 68.868 -0.061 0.000 1.034 147 T HN 0.598 nan 8.240 nan 0.000 0.446 148 D N 1.739 122.145 120.400 0.010 0.000 2.478 148 D HA 0.576 5.216 4.640 -0.000 0.000 0.263 148 D C 1.458 177.762 176.300 0.007 0.000 1.153 148 D CA -0.788 53.213 54.000 0.003 0.000 1.038 148 D CB 0.476 41.266 40.800 -0.016 0.000 1.120 148 D HN 0.418 nan 8.370 nan 0.000 0.564 149 A N -0.218 122.602 122.820 -0.001 0.000 2.070 149 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 149 A C 1.977 179.565 177.584 0.007 0.000 1.159 149 A CA 2.015 54.055 52.037 0.007 0.000 0.656 149 A CB -1.093 17.905 19.000 -0.004 0.000 0.800 149 A HN 0.614 nan 8.150 nan 0.000 0.453 150 S N -2.034 113.667 115.700 0.002 0.000 2.527 150 S HA 0.334 4.804 4.470 -0.000 0.000 0.222 150 S C 1.510 176.115 174.600 0.008 0.000 0.985 150 S CA 1.212 59.413 58.200 0.003 0.000 0.921 150 S CB -0.267 62.932 63.200 -0.002 0.000 0.772 150 S HN 1.897 nan 8.310 nan 0.000 0.529 151 G N 0.637 109.445 108.800 0.013 0.000 2.175 151 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 151 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 151 G C -0.182 174.727 174.900 0.014 0.000 0.982 151 G CA 0.181 45.292 45.100 0.018 0.000 0.641 151 G HN 0.684 nan 8.290 nan 0.000 0.527 152 E N 0.939 121.144 120.200 0.008 0.000 2.384 152 E HA 0.488 4.837 4.350 -0.000 0.000 0.266 152 E C -0.080 176.523 176.600 0.005 0.000 1.012 152 E CA 0.229 56.633 56.400 0.006 0.000 0.901 152 E CB 0.351 30.051 29.700 0.001 0.000 0.967 152 E HN 0.215 nan 8.360 nan 0.000 0.435 153 S N 3.495 119.195 115.700 0.000 0.000 2.532 153 S HA 0.601 5.071 4.470 -0.000 0.000 0.301 153 S C -0.330 174.256 174.600 -0.023 0.000 1.083 153 S CA -0.782 57.411 58.200 -0.011 0.000 1.025 153 S CB 0.940 64.130 63.200 -0.016 0.000 1.056 153 S HN 0.531 nan 8.310 nan 0.000 0.494 154 I N -1.346 119.219 120.570 -0.008 0.000 3.074 154 I HA 0.877 5.047 4.170 -0.000 0.000 0.310 154 I C -1.461 174.646 176.117 -0.016 0.000 1.153 154 I CA -1.160 60.135 61.300 -0.008 0.000 0.993 154 I CB 1.946 39.974 38.000 0.047 0.000 1.237 154 I HN 0.308 nan 8.210 nan 0.000 0.443 155 V N 4.346 124.245 119.914 -0.025 0.000 2.588 155 V HA 0.539 4.659 4.120 -0.000 0.000 0.304 155 V C -0.357 175.821 176.094 0.140 0.000 1.042 155 V CA -0.385 61.917 62.300 0.003 0.000 0.877 155 V CB 2.013 33.769 31.823 -0.113 0.000 0.996 155 V HN 0.533 nan 8.190 nan 0.000 0.425 156 I N 3.878 124.558 120.570 0.183 0.000 2.418 156 I HA 0.511 4.681 4.170 -0.000 0.000 0.287 156 I C -0.443 175.834 176.117 0.267 0.000 1.008 156 I CA -0.374 61.068 61.300 0.237 0.000 1.104 156 I CB 1.991 40.174 38.000 0.306 0.000 1.264 156 I HN 0.601 nan 8.210 nan 0.000 0.438 157 E N 7.827 128.164 120.200 0.229 0.000 2.218 157 E HA 0.310 4.660 4.350 -0.000 0.000 0.263 157 E C -2.478 174.305 176.600 0.305 0.000 0.879 157 E CA -1.819 54.700 56.400 0.197 0.000 0.762 157 E CB 2.186 31.985 29.700 0.165 0.000 1.166 157 E HN 0.261 nan 8.360 nan 0.000 0.415 158 P HA 0.138 nan 4.420 nan 0.000 0.256 158 P C -0.914 176.580 177.300 0.323 0.000 1.689 158 P CA -0.190 63.127 63.100 0.361 0.000 1.124 158 P CB 0.551 32.533 31.700 0.471 0.000 1.766 159 D N 1.729 122.298 120.400 0.283 0.000 2.437 159 D HA 0.177 4.817 4.640 -0.000 0.000 0.259 159 D C 1.418 177.799 176.300 0.134 0.000 1.118 159 D CA -0.619 53.532 54.000 0.251 0.000 1.017 159 D CB 1.444 42.408 40.800 0.272 0.000 1.120 159 D HN 0.069 nan 8.370 nan 0.000 0.541 160 K N -0.620 119.831 120.400 0.085 0.000 2.152 160 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 160 K C 1.469 178.099 176.600 0.049 0.000 1.048 160 K CA 1.312 57.617 56.287 0.029 0.000 0.933 160 K CB -0.006 32.484 32.500 -0.016 0.000 0.721 160 K HN 0.494 nan 8.250 nan 0.000 0.447 161 T N -2.155 112.443 114.554 0.073 0.000 3.148 161 T HA 0.270 4.620 4.350 -0.000 0.000 0.253 161 T C 0.666 175.413 174.700 0.077 0.000 1.134 161 T CA 0.115 62.257 62.100 0.069 0.000 1.051 161 T CB 0.380 69.293 68.868 0.075 0.000 0.959 161 T HN 0.325 nan 8.240 nan 0.000 0.525 162 G N 1.104 109.962 108.800 0.096 0.000 2.423 162 G HA2 0.106 4.066 3.960 -0.000 0.000 0.684 162 G HA3 0.106 4.066 3.960 -0.000 0.000 0.684 162 G C -0.986 173.989 174.900 0.126 0.000 1.309 162 G CA -0.988 44.174 45.100 0.102 0.000 0.950 162 G HN 0.249 nan 8.290 nan 0.000 0.587 163 I N 1.273 121.917 120.570 0.123 0.000 2.668 163 I HA 0.179 4.349 4.170 -0.000 0.000 0.285 163 I C 1.095 177.265 176.117 0.089 0.000 1.168 163 I CA 0.737 62.117 61.300 0.133 0.000 1.424 163 I CB 0.257 38.327 38.000 0.118 0.000 1.377 163 I HN 0.456 nan 8.210 nan 0.000 0.560 164 T N 7.634 122.245 114.554 0.094 0.000 2.767 164 T HA 0.501 4.851 4.350 -0.000 0.000 0.284 164 T C 0.181 174.795 174.700 -0.144 0.000 0.973 164 T CA -0.446 61.642 62.100 -0.020 0.000 0.996 164 T CB 1.249 70.150 68.868 0.055 0.000 0.927 164 T HN 0.160 nan 8.240 nan 0.000 0.456 165 I N 3.901 124.325 120.570 -0.244 0.000 2.404 165 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 165 I C -0.180 175.696 176.117 -0.402 0.000 0.992 165 I CA -0.774 60.406 61.300 -0.200 0.000 1.149 165 I CB 1.294 39.248 38.000 -0.077 0.000 1.315 165 I HN 0.706 nan 8.210 nan 0.000 0.446 166 H N 5.055 124.129 119.070 0.008 0.000 2.539 166 H HA 0.510 5.066 4.556 -0.000 0.000 0.332 166 H C -0.285 174.993 175.328 -0.083 0.000 1.031 166 H CA -0.647 55.380 56.048 -0.035 0.000 1.206 166 H CB 1.530 31.224 29.762 -0.113 0.000 1.446 166 H HN 0.318 nan 8.280 nan 0.000 0.496 167 R N 1.882 122.414 120.500 0.052 0.000 2.598 167 R HA 0.291 4.631 4.340 -0.000 0.000 0.279 167 R C -0.045 176.266 176.300 0.018 0.000 0.984 167 R CA -0.892 55.220 56.100 0.018 0.000 0.999 167 R CB 0.996 31.308 30.300 0.019 0.000 1.114 167 R HN 0.750 nan 8.270 nan 0.000 0.493 168 K N 0.717 121.120 120.400 0.005 0.000 3.148 168 K HA -0.182 4.138 4.320 -0.000 0.000 0.267 168 K C 0.250 176.864 176.600 0.023 0.000 0.996 168 K CA 1.101 57.397 56.287 0.015 0.000 0.737 168 K CB -1.402 31.114 32.500 0.027 0.000 1.308 168 K HN 0.921 nan 8.250 nan 0.000 0.470 169 T N -2.172 112.368 114.554 -0.023 0.000 2.732 169 T HA 0.334 4.684 4.350 -0.000 0.000 0.287 169 T C 1.635 176.381 174.700 0.077 0.000 0.993 169 T CA -0.153 61.938 62.100 -0.015 0.000 0.966 169 T CB 0.667 69.341 68.868 -0.324 0.000 1.047 169 T HN 0.357 nan 8.240 nan 0.000 0.527 170 I N -2.182 118.504 120.570 0.193 0.000 3.444 170 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 170 I C 1.380 177.530 176.117 0.055 0.000 1.302 170 I CA 0.079 61.448 61.300 0.116 0.000 1.368 170 I CB -1.282 36.792 38.000 0.123 0.000 1.048 170 I HN 1.014 nan 8.210 nan 0.000 0.487 171 G N 1.567 110.398 108.800 0.053 0.000 2.272 171 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.280 171 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.280 171 G C -0.207 174.696 174.900 0.005 0.000 1.067 171 G CA 0.272 45.394 45.100 0.037 0.000 0.902 171 G HN 0.405 nan 8.290 nan 0.000 0.500 172 V N 0.611 120.506 119.914 -0.032 0.000 2.841 172 V HA 0.873 4.993 4.120 -0.000 0.000 0.310 172 V C 0.128 176.128 176.094 -0.157 0.000 1.090 172 V CA -0.678 61.479 62.300 -0.239 0.000 0.930 172 V CB 2.310 33.741 31.823 -0.653 0.000 1.014 172 V HN 0.532 nan 8.190 nan 0.000 0.425 173 M N 3.413 122.928 119.600 -0.142 0.000 2.325 173 M HA 0.467 4.947 4.480 -0.000 0.000 0.285 173 M C -0.085 176.240 176.300 0.041 0.000 1.119 173 M CA -0.146 55.181 55.300 0.045 0.000 0.959 173 M CB 2.477 35.071 32.600 -0.010 0.000 1.737 173 M HN 0.982 nan 8.290 nan 0.000 0.486 174 T N 1.255 115.920 114.554 0.184 0.000 1.850 174 T HA 0.899 5.249 4.350 -0.000 0.000 0.176 174 T C 0.351 175.265 174.700 0.357 0.000 0.702 174 T CA 0.386 62.599 62.100 0.189 0.000 1.184 174 T CB 0.386 69.347 68.868 0.155 0.000 3.221 174 T HN 0.738 nan 8.240 nan 0.000 0.405 175 A N 0.831 123.851 122.820 0.334 0.000 3.969 175 A HA 0.829 5.149 4.320 -0.000 0.000 0.168 175 A C 0.256 178.037 177.584 0.329 0.000 0.806 175 A CA -0.526 51.721 52.037 0.350 0.000 0.871 175 A CB 0.178 19.347 19.000 0.282 0.000 1.498 175 A HN 0.643 nan 8.150 nan 0.000 0.779 176 S N 1.739 117.562 115.700 0.206 0.000 2.593 176 S HA 0.439 4.909 4.470 -0.000 0.000 0.269 176 S C -2.032 172.547 174.600 -0.034 0.000 1.334 176 S CA -0.668 57.541 58.200 0.015 0.000 1.015 176 S CB 0.380 63.558 63.200 -0.037 0.000 0.912 176 S HN 0.535 nan 8.310 nan 0.000 0.541 177 P HA 0.270 nan 4.420 nan 0.000 0.333 177 P C 0.324 177.345 177.300 -0.465 0.000 1.315 177 P CA -0.446 62.024 63.100 -1.050 0.000 0.746 177 P CB -0.191 30.812 31.700 -1.161 0.000 1.575 178 G N -2.001 106.513 108.800 -0.476 0.000 2.667 178 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.250 178 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.250 178 G C 0.299 175.283 174.900 0.140 0.000 1.212 178 G CA -0.145 44.993 45.100 0.063 0.000 0.874 178 G HN 0.461 nan 8.290 nan 0.000 0.561 179 Y N -0.611 119.685 120.300 -0.006 0.000 2.181 179 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 179 Y C 2.647 178.442 175.900 -0.176 0.000 1.146 179 Y CA 2.464 60.486 58.100 -0.130 0.000 1.164 179 Y CB 0.053 38.247 38.460 -0.444 0.000 0.982 179 Y HN 0.705 nan 8.280 nan 0.000 0.515 180 E N -0.937 119.142 120.200 -0.202 0.000 2.153 180 E HA -0.288 4.061 4.350 -0.000 0.000 0.194 180 E C 1.963 178.455 176.600 -0.181 0.000 0.988 180 E CA 1.371 57.685 56.400 -0.143 0.000 0.811 180 E CB -0.580 29.169 29.700 0.083 0.000 0.746 180 E HN 0.696 nan 8.360 nan 0.000 0.466 181 W N 1.048 122.177 121.300 -0.286 0.000 2.381 181 W HA -0.180 4.480 4.660 -0.000 0.000 0.301 181 W C 2.181 178.430 176.519 -0.448 0.000 1.205 181 W CA 1.766 58.913 57.345 -0.330 0.000 1.285 181 W CB -0.182 29.051 29.460 -0.378 0.000 1.133 181 W HN 0.189 nan 8.180 nan 0.000 0.521 182 H N -0.492 118.420 119.070 -0.263 0.000 2.357 182 H HA -0.180 4.376 4.556 -0.000 0.000 0.301 182 H C 2.036 176.887 175.328 -0.796 0.000 1.082 182 H CA 1.966 57.585 56.048 -0.715 0.000 1.342 182 H CB -0.795 28.015 29.762 -1.586 0.000 1.389 182 H HN 0.368 nan 8.280 nan 0.000 0.511 183 Q N 0.426 119.838 119.800 -0.646 0.000 2.124 183 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 183 Q C 1.845 177.668 176.000 -0.296 0.000 0.977 183 Q CA 1.822 57.352 55.803 -0.455 0.000 0.850 183 Q CB 0.205 28.623 28.738 -0.533 0.000 0.901 183 Q HN 0.289 nan 8.270 nan 0.000 0.429 184 T N 0.464 114.798 114.554 -0.367 0.000 2.812 184 T HA -0.113 4.237 4.350 -0.000 0.000 0.264 184 T C 1.472 175.951 174.700 -0.369 0.000 1.042 184 T CA 1.128 63.031 62.100 -0.328 0.000 1.140 184 T CB -0.343 68.297 68.868 -0.380 0.000 0.870 184 T HN 0.442 nan 8.240 nan 0.000 0.445 185 N N 0.873 119.223 118.700 -0.583 0.000 2.205 185 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 185 N C 1.853 177.343 175.510 -0.033 0.000 1.015 185 N CA 0.743 53.517 53.050 -0.459 0.000 0.862 185 N CB -0.192 37.850 38.487 -0.741 0.000 0.986 185 N HN 0.345 nan 8.380 nan 0.000 0.429 186 L N 0.754 121.981 121.223 0.005 0.000 2.089 186 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 186 L C 2.464 179.489 176.870 0.257 0.000 1.079 186 L CA 1.372 56.350 54.840 0.230 0.000 0.758 186 L CB -0.373 41.759 42.059 0.122 0.000 0.891 186 L HN 0.215 nan 8.230 nan 0.000 0.433 187 R N -0.263 120.282 120.500 0.075 0.000 2.152 187 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 187 R C 2.258 178.552 176.300 -0.011 0.000 1.117 187 R CA 1.064 57.186 56.100 0.037 0.000 0.981 187 R CB -0.405 29.875 30.300 -0.033 0.000 0.870 187 R HN 0.342 nan 8.270 nan 0.000 0.451 188 A N -0.254 122.521 122.820 -0.075 0.000 2.216 188 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 188 A C 0.627 177.840 177.584 -0.617 0.000 1.160 188 A CA 0.861 52.692 52.037 -0.343 0.000 0.725 188 A CB -0.122 18.609 19.000 -0.448 0.000 0.784 188 A HN 0.365 nan 8.150 nan 0.000 0.472 189 Y N -0.906 119.354 120.300 -0.066 0.000 2.707 189 Y HA 0.226 4.776 4.550 -0.000 0.000 0.249 189 Y C 1.555 177.327 175.900 -0.213 0.000 1.166 189 Y CA -0.481 57.489 58.100 -0.218 0.000 1.184 189 Y CB -0.101 38.110 38.460 -0.416 0.000 1.240 189 Y HN 0.404 nan 8.280 nan 0.000 0.547 190 I N -2.767 117.864 120.570 0.102 0.000 2.700 190 I HA -0.041 4.129 4.170 -0.000 0.000 0.261 190 I C 1.935 178.131 176.117 0.131 0.000 1.219 190 I CA 1.649 63.080 61.300 0.219 0.000 1.463 190 I CB -0.338 37.764 38.000 0.170 0.000 1.092 190 I HN 0.212 nan 8.210 nan 0.000 0.452 191 G N 1.403 110.211 108.800 0.014 0.000 2.744 191 G HA2 0.109 4.069 3.960 -0.000 0.000 0.211 191 G HA3 0.109 4.069 3.960 -0.000 0.000 0.211 191 G C 0.696 175.586 174.900 -0.017 0.000 1.143 191 G CA -0.067 45.031 45.100 -0.003 0.000 0.788 191 G HN 0.266 nan 8.290 nan 0.000 0.534 192 V N 2.442 122.312 119.914 -0.073 0.000 2.397 192 V HA 0.405 4.525 4.120 -0.000 0.000 0.262 192 V C 0.680 176.803 176.094 0.049 0.000 1.047 192 V CA 0.338 62.587 62.300 -0.085 0.000 1.003 192 V CB -0.103 31.511 31.823 -0.348 0.000 1.037 192 V HN 0.416 nan 8.190 nan 0.000 0.480 193 T N 2.850 117.402 114.554 -0.004 0.000 2.838 193 T HA 0.530 4.880 4.350 -0.000 0.000 0.292 193 T C -2.369 172.194 174.700 -0.229 0.000 1.113 193 T CA -1.953 60.024 62.100 -0.205 0.000 1.008 193 T CB 2.314 71.101 68.868 -0.136 0.000 1.259 193 T HN 0.245 nan 8.240 nan 0.000 0.520 194 P HA 0.115 nan 4.420 nan 0.000 0.226 194 P C -0.284 176.930 177.300 -0.143 0.000 1.153 194 P CA 0.437 63.386 63.100 -0.252 0.000 0.777 194 P CB -0.142 31.388 31.700 -0.284 0.000 0.794 195 N N 0.575 119.201 118.700 -0.124 0.000 2.479 195 N HA 0.230 4.970 4.740 -0.000 0.000 0.285 195 N C -2.441 173.037 175.510 -0.054 0.000 1.075 195 N CA -1.741 51.265 53.050 -0.073 0.000 0.967 195 N CB 0.120 38.575 38.487 -0.054 0.000 1.137 195 N HN 0.069 nan 8.380 nan 0.000 0.472 196 P HA 0.176 nan 4.420 nan 0.000 0.274 196 P C -2.502 174.775 177.300 -0.038 0.000 1.231 196 P CA -0.995 62.080 63.100 -0.041 0.000 0.790 196 P CB -0.059 31.618 31.700 -0.038 0.000 0.951 197 P HA 0.181 nan 4.420 nan 0.000 0.274 197 P C -0.359 176.918 177.300 -0.039 0.000 1.231 197 P CA -0.230 62.845 63.100 -0.041 0.000 0.790 197 P CB 0.840 32.510 31.700 -0.051 0.000 0.951 198 Q N 0.778 120.558 119.800 -0.033 0.000 2.373 198 Q HA 0.111 4.451 4.340 -0.000 0.000 0.255 198 Q C -0.113 175.866 176.000 -0.034 0.000 0.980 198 Q CA -0.312 55.473 55.803 -0.029 0.000 0.882 198 Q CB 0.281 29.006 28.738 -0.022 0.000 1.249 198 Q HN 0.423 nan 8.270 nan 0.000 0.438 199 D N 1.623 122.005 120.400 -0.030 0.000 2.478 199 D HA 0.105 4.745 4.640 -0.000 0.000 0.234 199 D C 0.023 176.307 176.300 -0.027 0.000 1.154 199 D CA 0.565 54.547 54.000 -0.030 0.000 0.874 199 D CB 0.329 41.116 40.800 -0.022 0.000 1.198 199 D HN 0.386 nan 8.370 nan 0.000 0.455 200 I N -2.879 117.674 120.570 -0.029 0.000 3.108 200 I HA 0.547 4.717 4.170 -0.000 0.000 0.312 200 I C -0.543 175.563 176.117 -0.019 0.000 1.095 200 I CA -1.192 60.094 61.300 -0.024 0.000 1.000 200 I CB 1.791 39.775 38.000 -0.027 0.000 1.229 200 I HN 0.035 nan 8.210 nan 0.000 0.454 201 M N 2.686 122.277 119.600 -0.015 0.000 2.578 201 M HA 0.538 5.018 4.480 -0.000 0.000 0.321 201 M C -1.019 175.275 176.300 -0.011 0.000 1.182 201 M CA -0.530 54.764 55.300 -0.011 0.000 0.965 201 M CB 2.305 34.900 32.600 -0.008 0.000 1.694 201 M HN 0.537 nan 8.290 nan 0.000 0.461 202 M N 1.848 121.443 119.600 -0.008 0.000 2.053 202 M HA 0.373 4.853 4.480 -0.000 0.000 0.297 202 M C 0.467 176.765 176.300 -0.004 0.000 0.921 202 M CA -0.095 55.201 55.300 -0.007 0.000 0.918 202 M CB 1.588 34.184 32.600 -0.006 0.000 1.499 202 M HN 1.034 nan 8.290 nan 0.000 0.422 203 G N 2.936 111.734 108.800 -0.004 0.000 2.622 203 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.307 203 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.307 203 G C 0.299 175.197 174.900 -0.002 0.000 1.226 203 G CA 0.597 45.695 45.100 -0.002 0.000 0.997 203 G HN 0.676 nan 8.290 nan 0.000 0.551 204 D N 0.353 120.753 120.400 -0.001 0.000 2.340 204 D HA 0.242 4.882 4.640 -0.000 0.000 0.220 204 D C 0.799 177.099 176.300 0.001 0.000 1.039 204 D CA 0.121 54.121 54.000 0.000 0.000 0.866 204 D CB 0.131 40.931 40.800 0.001 0.000 0.913 204 D HN 0.256 nan 8.370 nan 0.000 0.523 205 L N 1.300 122.524 121.223 0.001 0.000 2.257 205 L HA 0.227 4.566 4.340 -0.000 0.000 0.290 205 L C -0.242 176.628 176.870 0.000 0.000 1.044 205 L CA -0.318 54.524 54.840 0.003 0.000 0.810 205 L CB 1.110 43.172 42.059 0.005 0.000 1.193 205 L HN -0.252 nan 8.230 nan 0.000 0.425 206 D N 5.254 125.655 120.400 0.001 0.000 2.312 206 D HA 0.287 4.926 4.640 -0.000 0.000 0.252 206 D C -0.964 175.335 176.300 -0.002 0.000 1.150 206 D CA -0.025 53.974 54.000 -0.002 0.000 0.870 206 D CB 0.883 41.683 40.800 0.000 0.000 1.153 206 D HN 0.472 nan 8.370 nan 0.000 0.457 207 L N 2.614 123.830 121.223 -0.012 0.000 2.333 207 L HA 0.381 4.721 4.340 -0.000 0.000 0.280 207 L C 0.459 177.308 176.870 -0.035 0.000 1.004 207 L CA -0.486 54.341 54.840 -0.021 0.000 0.820 207 L CB 2.183 44.222 42.059 -0.033 0.000 1.247 207 L HN 0.202 nan 8.230 nan 0.000 0.416 208 T N 2.287 116.820 114.554 -0.035 0.000 2.906 208 T HA 0.641 4.991 4.350 -0.000 0.000 0.295 208 T C -2.521 172.130 174.700 -0.082 0.000 1.075 208 T CA -1.360 60.715 62.100 -0.042 0.000 1.005 208 T CB 1.828 70.690 68.868 -0.010 0.000 1.136 208 T HN 0.296 nan 8.240 nan 0.000 0.498 209 P HA 0.229 nan 4.420 nan 0.000 0.270 209 P C 0.308 177.591 177.300 -0.029 0.000 1.223 209 P CA -0.310 62.694 63.100 -0.159 0.000 0.785 209 P CB 0.236 31.879 31.700 -0.094 0.000 0.923 210 F N -0.122 119.824 119.950 -0.007 0.000 2.234 210 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 210 F C 1.871 177.665 175.800 -0.010 0.000 1.087 210 F CA 1.627 59.623 58.000 -0.007 0.000 1.340 210 F CB -1.081 37.916 39.000 -0.005 0.000 1.031 210 F HN 0.497 nan 8.300 nan 0.000 0.500 211 G N -1.952 106.947 108.800 0.165 0.000 3.454 211 G HA2 0.272 4.231 3.960 -0.000 0.000 0.162 211 G HA3 0.272 4.231 3.960 -0.000 0.000 0.162 211 G C -0.519 174.403 174.900 0.037 0.000 1.223 211 G CA -0.414 44.737 45.100 0.085 0.000 1.394 211 G HN -0.092 nan 8.290 nan 0.000 0.709 212 Q N -0.374 119.441 119.800 0.025 0.000 2.385 212 Q HA 0.571 4.911 4.340 -0.000 0.000 0.262 212 Q C 0.806 176.803 176.000 -0.004 0.000 1.050 212 Q CA -0.083 55.718 55.803 -0.003 0.000 0.903 212 Q CB 1.199 29.925 28.738 -0.020 0.000 1.325 212 Q HN 1.773 nan 8.270 nan 0.000 0.485 213 G N -0.121 108.665 108.800 -0.024 0.000 2.176 213 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.253 213 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.253 213 G C 0.809 175.708 174.900 -0.002 0.000 0.979 213 G CA 0.796 45.885 45.100 -0.018 0.000 0.641 213 G HN 0.719 nan 8.290 nan 0.000 0.530 214 A N 0.506 123.314 122.820 -0.019 0.000 2.172 214 A HA 0.425 4.745 4.320 -0.000 0.000 0.216 214 A C 2.575 180.147 177.584 -0.021 0.000 1.154 214 A CA 1.899 53.918 52.037 -0.030 0.000 0.701 214 A CB -0.664 18.294 19.000 -0.070 0.000 0.789 214 A HN 1.585 nan 8.150 nan 0.000 0.465 215 G N -0.448 108.340 108.800 -0.019 0.000 2.498 215 G HA2 0.067 4.027 3.960 -0.000 0.000 0.219 215 G HA3 0.067 4.027 3.960 -0.000 0.000 0.219 215 G C 1.233 176.144 174.900 0.019 0.000 1.119 215 G CA 0.948 46.038 45.100 -0.017 0.000 0.766 215 G HN 0.652 nan 8.290 nan 0.000 0.552 216 G N -0.085 108.754 108.800 0.065 0.000 2.920 216 G HA2 0.216 4.176 3.960 -0.000 0.000 0.208 216 G HA3 0.216 4.176 3.960 -0.000 0.000 0.208 216 G C 0.611 175.548 174.900 0.062 0.000 1.159 216 G CA -0.408 44.772 45.100 0.132 0.000 0.784 216 G HN 0.394 nan 8.290 nan 0.000 0.535 217 L N 1.059 122.297 121.223 0.026 0.000 2.601 217 L HA 0.408 4.748 4.340 -0.000 0.000 0.277 217 L C 1.331 178.206 176.870 0.008 0.000 1.219 217 L CA 1.656 56.502 54.840 0.009 0.000 0.915 217 L CB 0.348 42.397 42.059 -0.016 0.000 1.160 217 L HN 0.353 nan 8.230 nan 0.000 0.494 218 G N 3.438 112.254 108.800 0.026 0.000 2.307 218 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.210 218 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.210 218 G C -0.112 174.863 174.900 0.125 0.000 1.005 218 G CA -0.060 45.077 45.100 0.061 0.000 0.634 218 G HN 0.767 nan 8.290 nan 0.000 0.496 219 L N 4.438 125.680 121.223 0.031 0.000 2.410 219 L HA 0.557 4.897 4.340 -0.000 0.000 0.273 219 L C -1.094 175.734 176.870 -0.070 0.000 1.144 219 L CA -1.437 53.346 54.840 -0.095 0.000 0.863 219 L CB 0.137 42.085 42.059 -0.185 0.000 1.140 219 L HN 0.197 nan 8.230 nan 0.000 0.463 220 P HA 0.255 nan 4.420 nan 0.000 0.278 220 P C -0.001 177.228 177.300 -0.118 0.000 1.238 220 P CA -0.439 62.611 63.100 -0.082 0.000 0.794 220 P CB 1.286 32.940 31.700 -0.077 0.000 0.955 221 G N 0.900 109.632 108.800 -0.113 0.000 3.192 221 G HA2 0.086 4.046 3.960 -0.000 0.000 0.239 221 G HA3 0.086 4.046 3.960 -0.000 0.000 0.239 221 G C 0.112 174.810 174.900 -0.338 0.000 1.084 221 G CA -0.199 44.792 45.100 -0.181 0.000 0.784 221 G HN 0.650 nan 8.290 nan 0.000 0.540 222 D N -1.102 119.151 120.400 -0.244 0.000 2.398 222 D HA 0.318 4.957 4.640 -0.000 0.000 0.247 222 D C 0.021 176.111 176.300 -0.349 0.000 1.227 222 D CA -0.750 53.098 54.000 -0.253 0.000 0.980 222 D CB 0.583 41.347 40.800 -0.060 0.000 1.106 222 D HN -0.052 nan 8.370 nan 0.000 0.493 223 F N -0.891 119.082 119.950 0.038 0.000 2.668 223 F HA 0.182 4.709 4.527 -0.000 0.000 0.297 223 F C 0.853 176.678 175.800 0.043 0.000 1.124 223 F CA -0.543 57.481 58.000 0.040 0.000 1.353 223 F CB -0.464 38.558 39.000 0.037 0.000 0.992 223 F HN 0.302 nan 8.300 nan 0.000 0.524 224 T N -2.022 112.628 114.554 0.160 0.000 2.900 224 T HA 0.088 4.438 4.350 -0.000 0.000 0.307 224 T C -1.534 173.256 174.700 0.151 0.000 1.065 224 T CA -1.486 60.693 62.100 0.132 0.000 1.105 224 T CB 1.178 70.100 68.868 0.090 0.000 0.979 224 T HN -0.119 nan 8.240 nan 0.000 0.544 225 P HA -0.115 nan 4.420 nan 0.000 0.218 225 P C 1.809 179.276 177.300 0.280 0.000 1.148 225 P CA 1.258 64.483 63.100 0.208 0.000 0.822 225 P CB -0.207 31.624 31.700 0.218 0.000 0.784 226 S N -0.122 115.747 115.700 0.282 0.000 2.371 226 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 226 S C 2.195 176.936 174.600 0.235 0.000 1.029 226 S CA 1.030 59.460 58.200 0.383 0.000 0.978 226 S CB -1.457 61.944 63.200 0.334 0.000 0.833 226 S HN 0.129 nan 8.310 nan 0.000 0.466 227 A N 2.537 125.427 122.820 0.118 0.000 1.898 227 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 227 A C 2.373 179.963 177.584 0.011 0.000 1.181 227 A CA 1.151 53.190 52.037 0.004 0.000 0.620 227 A CB -0.583 18.396 19.000 -0.034 0.000 0.819 227 A HN 0.505 nan 8.150 nan 0.000 0.442 228 R N -1.954 118.595 120.500 0.083 0.000 2.091 228 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 228 R C 1.990 178.329 176.300 0.063 0.000 1.136 228 R CA 1.676 57.826 56.100 0.083 0.000 0.959 228 R CB -0.535 29.846 30.300 0.135 0.000 0.856 228 R HN 0.581 nan 8.270 nan 0.000 0.437 229 F N 1.517 121.443 119.950 -0.040 0.000 2.134 229 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 229 F C 1.951 177.709 175.800 -0.070 0.000 1.097 229 F CA 1.345 59.294 58.000 -0.086 0.000 1.264 229 F CB -0.218 38.664 39.000 -0.196 0.000 1.001 229 F HN -0.111 nan 8.300 nan 0.000 0.479 230 L N -0.109 121.241 121.223 0.211 0.000 2.017 230 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 230 L C 2.676 179.488 176.870 -0.097 0.000 1.073 230 L CA 1.516 56.399 54.840 0.071 0.000 0.745 230 L CB -0.720 41.200 42.059 -0.231 0.000 0.894 230 L HN 0.020 nan 8.230 nan 0.000 0.432 231 R N -0.442 119.926 120.500 -0.220 0.000 2.083 231 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 231 R C 2.244 178.370 176.300 -0.291 0.000 1.137 231 R CA 1.427 57.275 56.100 -0.419 0.000 0.951 231 R CB -0.707 29.435 30.300 -0.262 0.000 0.851 231 R HN 0.203 nan 8.270 nan 0.000 0.434 232 V N 1.180 121.010 119.914 -0.139 0.000 2.343 232 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 232 V C 2.499 178.511 176.094 -0.137 0.000 1.051 232 V CA 2.041 64.281 62.300 -0.100 0.000 1.036 232 V CB -0.747 30.984 31.823 -0.154 0.000 0.654 232 V HN 0.418 nan 8.190 nan 0.000 0.451 233 A N -1.218 121.466 122.820 -0.228 0.000 1.873 233 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 233 A C 2.078 179.498 177.584 -0.273 0.000 1.186 233 A CA 1.713 53.591 52.037 -0.266 0.000 0.616 233 A CB -0.759 18.083 19.000 -0.263 0.000 0.823 233 A HN 0.542 nan 8.150 nan 0.000 0.442 234 Y N -1.543 118.659 120.300 -0.163 0.000 2.200 234 Y HA -0.234 4.316 4.550 -0.000 0.000 0.290 234 Y C 2.323 178.378 175.900 0.260 0.000 1.137 234 Y CA 1.550 59.599 58.100 -0.085 0.000 1.163 234 Y CB -0.428 37.848 38.460 -0.306 0.000 0.988 234 Y HN 0.504 nan 8.280 nan 0.000 0.518 235 W N 0.046 121.457 121.300 0.185 0.000 2.436 235 W HA -0.104 4.556 4.660 -0.000 0.000 0.284 235 W C 2.456 179.006 176.519 0.051 0.000 1.225 235 W CA 0.362 57.790 57.345 0.139 0.000 1.271 235 W CB -0.140 29.384 29.460 0.106 0.000 1.114 235 W HN -0.082 nan 8.180 nan 0.000 0.559 236 K N 2.028 122.542 120.400 0.189 0.000 2.032 236 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 236 K C 2.068 178.665 176.600 -0.005 0.000 1.048 236 K CA 1.869 58.187 56.287 0.053 0.000 0.927 236 K CB -0.289 32.188 32.500 -0.038 0.000 0.712 236 K HN 0.004 nan 8.250 nan 0.000 0.441 237 K N -0.646 119.694 120.400 -0.100 0.000 2.057 237 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 237 K C 1.464 177.893 176.600 -0.285 0.000 1.049 237 K CA 1.664 57.767 56.287 -0.307 0.000 0.931 237 K CB -0.100 32.034 32.500 -0.611 0.000 0.714 237 K HN 0.209 nan 8.250 nan 0.000 0.440 238 Y N 0.600 121.001 120.300 0.168 0.000 2.478 238 Y HA 0.171 4.721 4.550 -0.000 0.000 0.261 238 Y C 0.516 176.460 175.900 0.074 0.000 1.127 238 Y CA 0.051 58.238 58.100 0.146 0.000 1.288 238 Y CB 0.241 38.840 38.460 0.231 0.000 1.084 238 Y HN -0.137 nan 8.280 nan 0.000 0.530 239 T N 2.117 116.781 114.554 0.184 0.000 2.916 239 T HA 0.010 4.360 4.350 -0.000 0.000 0.303 239 T C 0.151 174.880 174.700 0.049 0.000 1.025 239 T CA -0.357 61.792 62.100 0.081 0.000 1.142 239 T CB 0.304 69.215 68.868 0.071 0.000 0.947 239 T HN 0.184 nan 8.240 nan 0.000 0.544 240 E N 2.486 122.698 120.200 0.021 0.000 2.502 240 E HA -0.029 4.321 4.350 -0.000 0.000 0.261 240 E C 0.277 176.879 176.600 0.003 0.000 0.974 240 E CA 0.287 56.693 56.400 0.010 0.000 0.936 240 E CB 0.476 30.171 29.700 -0.008 0.000 0.926 240 E HN 0.356 nan 8.360 nan 0.000 0.459 241 K N 1.332 121.732 120.400 0.001 0.000 2.489 241 K HA 0.084 4.404 4.320 -0.000 0.000 0.278 241 K C -0.180 176.411 176.600 -0.015 0.000 1.000 241 K CA -0.144 56.138 56.287 -0.008 0.000 1.012 241 K CB 0.733 33.228 32.500 -0.007 0.000 0.903 241 K HN 0.492 nan 8.250 nan 0.000 0.485 242 A N 3.246 126.052 122.820 -0.024 0.000 2.401 242 A HA 0.076 4.396 4.320 -0.000 0.000 0.259 242 A C 0.678 178.244 177.584 -0.030 0.000 1.103 242 A CA -0.100 51.916 52.037 -0.035 0.000 0.789 242 A CB 0.325 19.293 19.000 -0.055 0.000 1.035 242 A HN 0.747 nan 8.150 nan 0.000 0.491 243 K N 0.717 121.099 120.400 -0.030 0.000 2.379 243 K HA 0.035 4.355 4.320 -0.000 0.000 0.194 243 K C -0.215 176.370 176.600 -0.026 0.000 1.031 243 K CA 0.847 57.120 56.287 -0.024 0.000 1.037 243 K CB -0.005 32.483 32.500 -0.020 0.000 0.824 243 K HN 0.933 nan 8.250 nan 0.000 0.516 244 N N -1.816 116.862 118.700 -0.036 0.000 3.106 244 N HA -0.024 4.716 4.740 -0.000 0.000 0.253 244 N C 0.119 175.593 175.510 -0.058 0.000 1.506 244 N CA -0.797 52.231 53.050 -0.037 0.000 0.876 244 N CB 0.646 39.114 38.487 -0.031 0.000 1.452 244 N HN -0.187 nan 8.380 nan 0.000 0.542 245 E N -0.724 119.445 120.200 -0.053 0.000 2.077 245 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 245 E C 0.665 177.163 176.600 -0.169 0.000 0.989 245 E CA 1.989 58.340 56.400 -0.083 0.000 0.800 245 E CB -0.158 29.529 29.700 -0.021 0.000 0.746 245 E HN 0.656 nan 8.360 nan 0.000 0.452 246 T N 0.825 115.296 114.554 -0.138 0.000 2.737 246 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 246 T C 1.518 176.097 174.700 -0.202 0.000 1.038 246 T CA 1.316 63.302 62.100 -0.190 0.000 1.144 246 T CB -0.206 68.598 68.868 -0.107 0.000 0.866 246 T HN 0.263 nan 8.240 nan 0.000 0.434 247 E N 0.505 120.626 120.200 -0.132 0.000 2.118 247 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 247 E C 2.522 179.034 176.600 -0.148 0.000 0.992 247 E CA 0.979 57.313 56.400 -0.110 0.000 0.804 247 E CB -0.382 29.277 29.700 -0.067 0.000 0.741 247 E HN 0.553 nan 8.360 nan 0.000 0.458 248 G N 1.039 109.737 108.800 -0.171 0.000 2.421 248 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 248 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 248 G C 1.760 176.469 174.900 -0.318 0.000 1.171 248 G CA 0.847 45.834 45.100 -0.190 0.000 0.775 248 G HN 0.129 nan 8.290 nan 0.000 0.543 249 V N 0.849 120.475 119.914 -0.481 0.000 2.287 249 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 249 V C 3.153 178.802 176.094 -0.741 0.000 1.053 249 V CA 2.418 64.235 62.300 -0.804 0.000 1.027 249 V CB -1.018 30.168 31.823 -1.062 0.000 0.646 249 V HN 0.386 nan 8.190 nan 0.000 0.447 250 T N 0.031 114.320 114.554 -0.442 0.000 2.684 250 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 250 T C 1.730 176.343 174.700 -0.146 0.000 1.036 250 T CA 2.107 64.044 62.100 -0.272 0.000 1.148 250 T CB -0.508 68.284 68.868 -0.128 0.000 0.863 250 T HN 0.600 nan 8.240 nan 0.000 0.436 251 N N 0.583 119.238 118.700 -0.075 0.000 2.120 251 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 251 N C 1.888 177.402 175.510 0.007 0.000 1.024 251 N CA 0.784 53.853 53.050 0.032 0.000 0.852 251 N CB -0.230 38.252 38.487 -0.007 0.000 1.003 251 N HN 0.259 nan 8.380 nan 0.000 0.424 252 L N 0.077 121.228 121.223 -0.119 0.000 2.046 252 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 252 L C 1.818 178.760 176.870 0.120 0.000 1.077 252 L CA 0.969 55.770 54.840 -0.066 0.000 0.747 252 L CB -0.286 41.649 42.059 -0.206 0.000 0.896 252 L HN 0.163 nan 8.230 nan 0.000 0.432 253 F N -0.690 119.179 119.950 -0.135 0.000 2.259 253 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 253 F C 2.486 178.198 175.800 -0.146 0.000 1.088 253 F CA 0.885 58.789 58.000 -0.161 0.000 1.358 253 F CB -1.247 37.620 39.000 -0.221 0.000 1.040 253 F HN 0.167 nan 8.300 nan 0.000 0.505 254 H N -0.556 118.595 119.070 0.135 0.000 2.357 254 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 254 H C 2.324 177.701 175.328 0.082 0.000 1.082 254 H CA 1.528 57.618 56.048 0.069 0.000 1.342 254 H CB -0.077 29.695 29.762 0.016 0.000 1.389 254 H HN 0.127 nan 8.280 nan 0.000 0.511 255 I N 0.213 120.911 120.570 0.214 0.000 2.252 255 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 255 I C 1.630 177.859 176.117 0.188 0.000 1.102 255 I CA 1.040 62.463 61.300 0.206 0.000 1.385 255 I CB -0.049 38.048 38.000 0.161 0.000 1.064 255 I HN 0.224 nan 8.210 nan 0.000 0.414 256 L N 0.326 121.634 121.223 0.141 0.000 2.465 256 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 256 L C 2.631 179.558 176.870 0.096 0.000 1.145 256 L CA 0.821 55.718 54.840 0.095 0.000 0.834 256 L CB -0.541 41.546 42.059 0.047 0.000 0.944 256 L HN 0.345 nan 8.230 nan 0.000 0.451 257 S N -0.652 115.116 115.700 0.113 0.000 2.419 257 S HA -0.195 4.275 4.470 -0.000 0.000 0.233 257 S C 2.168 176.867 174.600 0.165 0.000 1.016 257 S CA 1.181 59.444 58.200 0.106 0.000 0.974 257 S CB -0.532 62.732 63.200 0.107 0.000 0.786 257 S HN 0.548 nan 8.310 nan 0.000 0.492 258 S N 1.435 117.261 115.700 0.210 0.000 2.469 258 S HA -0.016 4.454 4.470 -0.000 0.000 0.238 258 S C 1.363 176.116 174.600 0.255 0.000 0.998 258 S CA 0.666 59.016 58.200 0.250 0.000 0.957 258 S CB -0.701 62.729 63.200 0.384 0.000 0.764 258 S HN 1.151 nan 8.310 nan 0.000 0.514 259 V N -1.222 118.847 119.914 0.258 0.000 3.070 259 V HA 0.465 4.585 4.120 -0.000 0.000 0.345 259 V C -0.163 176.089 176.094 0.264 0.000 1.403 259 V CA -0.713 61.794 62.300 0.346 0.000 1.155 259 V CB -1.259 30.687 31.823 0.204 0.000 1.140 259 V HN 0.306 nan 8.190 nan 0.000 0.505 260 N N 1.803 120.629 118.700 0.210 0.000 2.411 260 N HA 0.446 5.186 4.740 -0.000 0.000 0.259 260 N C -0.535 174.944 175.510 -0.051 0.000 1.103 260 N CA -0.280 52.803 53.050 0.056 0.000 0.954 260 N CB 0.583 39.091 38.487 0.035 0.000 1.085 260 N HN 0.545 nan 8.380 nan 0.000 0.485 261 I N 5.091 125.535 120.570 -0.209 0.000 2.312 261 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 261 I C -2.034 174.057 176.117 -0.043 0.000 1.008 261 I CA -2.230 58.794 61.300 -0.460 0.000 1.226 261 I CB 1.434 39.073 38.000 -0.601 0.000 1.371 261 I HN 0.390 nan 8.210 nan 0.000 0.468 262 P HA 0.128 nan 4.420 nan 0.000 0.271 262 P C -0.857 176.508 177.300 0.108 0.000 1.218 262 P CA -0.527 62.691 63.100 0.197 0.000 0.780 262 P CB 0.503 32.273 31.700 0.117 0.000 0.901 263 K N 1.563 121.995 120.400 0.052 0.000 2.451 263 K HA 0.303 4.623 4.320 -0.000 0.000 0.280 263 K C 1.258 177.812 176.600 -0.077 0.000 1.020 263 K CA 0.990 57.170 56.287 -0.177 0.000 1.008 263 K CB -0.444 31.766 32.500 -0.483 0.000 0.917 263 K HN 0.830 nan 8.250 nan 0.000 0.478 264 G N 1.101 109.860 108.800 -0.068 0.000 2.232 264 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.226 264 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.226 264 G C 0.790 175.687 174.900 -0.006 0.000 0.996 264 G CA 0.056 45.134 45.100 -0.036 0.000 0.626 264 G HN 0.420 nan 8.290 nan 0.000 0.509 265 V N 0.238 120.152 119.914 -0.000 0.000 2.951 265 V HA 0.249 4.369 4.120 -0.000 0.000 0.255 265 V C 1.081 177.199 176.094 0.041 0.000 1.088 265 V CA 1.702 64.025 62.300 0.038 0.000 1.109 265 V CB 0.718 32.578 31.823 0.061 0.000 0.724 265 V HN 0.339 nan 8.190 nan 0.000 0.471 266 V N 1.336 121.243 119.914 -0.011 0.000 2.525 266 V HA 0.467 4.587 4.120 -0.000 0.000 0.299 266 V C -0.609 175.473 176.094 -0.020 0.000 1.034 266 V CA -0.517 61.783 62.300 -0.000 0.000 0.863 266 V CB 2.011 33.814 31.823 -0.033 0.000 0.999 266 V HN 0.125 nan 8.190 nan 0.000 0.423 267 L N 3.626 124.843 121.223 -0.011 0.000 2.330 267 L HA 0.700 5.040 4.340 -0.000 0.000 0.271 267 L C 0.780 177.630 176.870 -0.034 0.000 1.013 267 L CA -0.571 54.252 54.840 -0.028 0.000 0.816 267 L CB 2.404 44.451 42.059 -0.021 0.000 1.287 267 L HN 0.780 nan 8.230 nan 0.000 0.435 268 T N -2.436 112.085 114.554 -0.055 0.000 2.788 268 T HA 0.073 4.423 4.350 -0.000 0.000 0.280 268 T C 0.895 175.572 174.700 -0.038 0.000 0.984 268 T CA -0.418 61.647 62.100 -0.058 0.000 0.972 268 T CB 0.537 69.349 68.868 -0.094 0.000 1.039 268 T HN 0.713 nan 8.240 nan 0.000 0.530 269 N N -0.258 118.422 118.700 -0.032 0.000 2.571 269 N HA -0.072 4.668 4.740 -0.000 0.000 0.189 269 N C 0.957 176.452 175.510 -0.024 0.000 1.154 269 N CA 0.602 53.638 53.050 -0.023 0.000 0.907 269 N CB -0.521 37.954 38.487 -0.020 0.000 0.977 269 N HN 0.944 nan 8.380 nan 0.000 0.449 270 E N -2.019 118.162 120.200 -0.031 0.000 2.501 270 E HA 0.266 4.616 4.350 -0.000 0.000 0.201 270 E C 0.590 177.173 176.600 -0.029 0.000 1.016 270 E CA 0.032 56.416 56.400 -0.027 0.000 0.920 270 E CB -0.143 29.541 29.700 -0.026 0.000 1.023 270 E HN 0.177 nan 8.360 nan 0.000 0.474 271 G N 1.663 110.443 108.800 -0.033 0.000 2.141 271 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.231 271 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.231 271 G C -0.032 174.845 174.900 -0.038 0.000 0.984 271 G CA 0.032 45.114 45.100 -0.030 0.000 0.660 271 G HN 0.188 nan 8.290 nan 0.000 0.525 272 K N 0.806 121.174 120.400 -0.054 0.000 2.185 272 K HA 0.466 4.786 4.320 -0.000 0.000 0.271 272 K C 0.204 176.766 176.600 -0.064 0.000 1.013 272 K CA -0.100 56.148 56.287 -0.065 0.000 0.943 272 K CB 0.745 33.186 32.500 -0.098 0.000 0.998 272 K HN 0.072 nan 8.250 nan 0.000 0.468 273 T N 2.234 116.762 114.554 -0.044 0.000 2.737 273 T HA 0.014 4.364 4.350 -0.000 0.000 0.296 273 T C -0.484 174.233 174.700 0.028 0.000 0.922 273 T CA -0.128 61.959 62.100 -0.020 0.000 1.079 273 T CB 0.292 69.135 68.868 -0.043 0.000 0.892 273 T HN 0.413 nan 8.240 nan 0.000 0.514 274 D N 3.393 123.783 120.400 -0.017 0.000 2.329 274 D HA 0.402 5.042 4.640 -0.000 0.000 0.232 274 D C -0.837 175.457 176.300 -0.009 0.000 1.088 274 D CA -0.547 53.408 54.000 -0.075 0.000 0.835 274 D CB 0.353 41.068 40.800 -0.141 0.000 1.078 274 D HN 0.539 nan 8.370 nan 0.000 0.495 275 Y N -0.569 119.630 120.300 -0.168 0.000 2.615 275 Y HA 0.547 5.097 4.550 -0.000 0.000 0.341 275 Y C -0.572 175.264 175.900 -0.106 0.000 1.089 275 Y CA -1.341 56.657 58.100 -0.170 0.000 1.049 275 Y CB 0.651 38.955 38.460 -0.260 0.000 1.296 275 Y HN 0.033 nan 8.280 nan 0.000 0.470 276 T N 3.634 118.191 114.554 0.005 0.000 2.848 276 T HA 0.238 4.588 4.350 -0.000 0.000 0.283 276 T C 1.426 176.151 174.700 0.041 0.000 0.919 276 T CA 0.090 62.159 62.100 -0.052 0.000 1.071 276 T CB -0.409 68.459 68.868 -0.001 0.000 0.912 276 T HN 0.682 nan 8.240 nan 0.000 0.570 277 I N 2.318 122.749 120.570 -0.230 0.000 2.252 277 I HA -0.025 4.145 4.170 -0.000 0.000 0.245 277 I C 0.661 176.836 176.117 0.098 0.000 1.102 277 I CA 1.150 62.420 61.300 -0.050 0.000 1.385 277 I CB -0.005 37.953 38.000 -0.069 0.000 1.064 277 I HN 0.687 nan 8.210 nan 0.000 0.414 278 Y N -1.804 118.454 120.300 -0.071 0.000 2.656 278 Y HA 0.586 5.136 4.550 -0.000 0.000 0.334 278 Y C -1.062 174.767 175.900 -0.119 0.000 1.179 278 Y CA -1.415 56.603 58.100 -0.136 0.000 1.050 278 Y CB 0.946 39.277 38.460 -0.215 0.000 1.308 278 Y HN -0.358 nan 8.280 nan 0.000 0.456 279 T N 2.383 116.969 114.554 0.053 0.000 2.879 279 T HA 0.633 4.982 4.350 -0.000 0.000 0.290 279 T C -0.971 173.734 174.700 0.010 0.000 0.993 279 T CA -0.730 61.260 62.100 -0.183 0.000 0.975 279 T CB 1.128 69.637 68.868 -0.600 0.000 0.981 279 T HN 0.904 nan 8.240 nan 0.000 0.439 280 S N 1.563 117.400 115.700 0.229 0.000 2.600 280 S HA 0.972 5.442 4.470 -0.000 0.000 0.300 280 S C -0.735 174.059 174.600 0.322 0.000 1.087 280 S CA -0.998 57.387 58.200 0.310 0.000 0.965 280 S CB 2.101 65.477 63.200 0.294 0.000 1.089 280 S HN 1.048 nan 8.310 nan 0.000 0.496 281 A N 1.896 124.814 122.820 0.164 0.000 2.556 281 A HA 0.899 5.219 4.320 -0.000 0.000 0.294 281 A C -0.694 176.905 177.584 0.024 0.000 1.091 281 A CA -1.069 50.977 52.037 0.014 0.000 0.704 281 A CB 1.582 20.429 19.000 -0.255 0.000 1.300 281 A HN 1.269 nan 8.150 nan 0.000 0.406 282 M N -0.039 119.645 119.600 0.141 0.000 2.569 282 M HA 0.680 5.160 4.480 -0.000 0.000 0.279 282 M C -1.348 175.095 176.300 0.238 0.000 1.253 282 M CA -0.524 54.929 55.300 0.256 0.000 0.867 282 M CB 1.526 34.343 32.600 0.361 0.000 1.727 282 M HN 0.829 nan 8.290 nan 0.000 0.467 283 C N 1.521 120.962 119.300 0.236 0.000 2.396 283 C HA 0.805 5.265 4.460 -0.000 0.000 0.321 283 C C 1.463 176.535 174.990 0.138 0.000 1.233 283 C CA 0.387 59.506 59.018 0.168 0.000 1.440 283 C CB 0.986 28.832 27.740 0.176 0.000 2.110 283 C HN 1.079 nan 8.230 nan 0.000 0.473 284 A N 3.476 126.361 122.820 0.108 0.000 1.902 284 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 284 A C 1.901 179.520 177.584 0.058 0.000 1.181 284 A CA 1.814 53.900 52.037 0.080 0.000 0.623 284 A CB -0.374 18.662 19.000 0.060 0.000 0.818 284 A HN 0.915 nan 8.150 nan 0.000 0.443 285 Q N -0.060 119.772 119.800 0.053 0.000 2.137 285 Q HA -0.054 4.286 4.340 -0.000 0.000 0.198 285 Q C 2.361 178.386 176.000 0.042 0.000 0.960 285 Q CA 1.854 57.680 55.803 0.038 0.000 0.847 285 Q CB -0.212 28.544 28.738 0.032 0.000 0.915 285 Q HN 0.817 nan 8.270 nan 0.000 0.448 286 S N -1.025 114.711 115.700 0.060 0.000 2.492 286 S HA 0.112 4.582 4.470 -0.000 0.000 0.218 286 S C 0.401 175.034 174.600 0.055 0.000 1.016 286 S CA 0.108 58.342 58.200 0.057 0.000 0.916 286 S CB 0.240 63.486 63.200 0.077 0.000 0.791 286 S HN 0.165 nan 8.310 nan 0.000 0.513 287 K N 1.140 121.584 120.400 0.075 0.000 3.088 287 K HA -0.108 4.212 4.320 -0.000 0.000 0.273 287 K C -1.105 175.536 176.600 0.068 0.000 1.111 287 K CA 0.797 57.134 56.287 0.083 0.000 0.803 287 K CB -2.361 30.178 32.500 0.065 0.000 1.226 287 K HN 0.452 nan 8.250 nan 0.000 0.485 288 N N 0.586 119.317 118.700 0.052 0.000 2.479 288 N HA 0.227 4.966 4.740 -0.000 0.000 0.285 288 N C -0.852 174.620 175.510 -0.063 0.000 1.075 288 N CA -0.298 52.696 53.050 -0.094 0.000 0.967 288 N CB 0.645 38.986 38.487 -0.244 0.000 1.137 288 N HN 0.147 nan 8.380 nan 0.000 0.472 289 Y N 1.988 122.127 120.300 -0.267 0.000 2.352 289 Y HA 0.394 4.944 4.550 -0.000 0.000 0.339 289 Y C -1.203 174.566 175.900 -0.218 0.000 0.992 289 Y CA -0.642 57.403 58.100 -0.092 0.000 1.100 289 Y CB 0.673 39.140 38.460 0.012 0.000 1.192 289 Y HN 0.422 nan 8.280 nan 0.000 0.458 290 Y N 6.357 126.478 120.300 -0.298 0.000 2.462 290 Y HA 0.588 5.138 4.550 -0.000 0.000 0.346 290 Y C -0.991 174.945 175.900 0.061 0.000 0.976 290 Y CA -1.171 56.890 58.100 -0.064 0.000 1.044 290 Y CB 1.672 40.076 38.460 -0.093 0.000 1.230 290 Y HN 0.508 nan 8.280 nan 0.000 0.455 291 F N 0.119 120.152 119.950 0.138 0.000 2.654 291 F HA 0.821 5.347 4.527 -0.000 0.000 0.308 291 F C -1.682 174.129 175.800 0.019 0.000 1.108 291 F CA -1.537 56.513 58.000 0.083 0.000 0.957 291 F CB 1.629 40.638 39.000 0.015 0.000 1.309 291 F HN 0.421 nan 8.300 nan 0.000 0.446 292 K N 2.364 122.749 120.400 -0.024 0.000 2.433 292 K HA 0.909 5.229 4.320 -0.000 0.000 0.252 292 K C -2.000 174.561 176.600 -0.065 0.000 1.015 292 K CA -1.018 55.172 56.287 -0.161 0.000 0.860 292 K CB 2.900 35.265 32.500 -0.225 0.000 1.359 292 K HN 0.839 nan 8.250 nan 0.000 0.452 293 L N 0.377 121.537 121.223 -0.105 0.000 2.309 293 L HA 0.362 4.702 4.340 -0.000 0.000 0.261 293 L C 0.650 177.508 176.870 -0.020 0.000 1.021 293 L CA -1.116 53.671 54.840 -0.088 0.000 0.823 293 L CB 1.173 43.140 42.059 -0.154 0.000 1.366 293 L HN 0.726 nan 8.230 nan 0.000 0.423 294 Y N 0.617 120.904 120.300 -0.022 0.000 2.151 294 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 294 Y C 1.620 177.527 175.900 0.011 0.000 1.166 294 Y CA 2.035 60.157 58.100 0.036 0.000 1.163 294 Y CB 0.210 38.772 38.460 0.170 0.000 0.974 294 Y HN 0.569 nan 8.280 nan 0.000 0.511 295 D N -0.512 119.987 120.400 0.166 0.000 2.349 295 D HA 0.026 4.666 4.640 -0.000 0.000 0.214 295 D C -0.363 175.940 176.300 0.005 0.000 1.063 295 D CA 0.370 54.426 54.000 0.094 0.000 0.847 295 D CB -0.108 40.794 40.800 0.170 0.000 0.933 295 D HN 0.198 nan 8.370 nan 0.000 0.513 296 N N -0.002 118.675 118.700 -0.038 0.000 2.599 296 N HA -0.024 4.716 4.740 -0.000 0.000 0.283 296 N C 0.045 175.495 175.510 -0.099 0.000 1.160 296 N CA -0.181 52.837 53.050 -0.054 0.000 0.869 296 N CB 1.593 40.063 38.487 -0.028 0.000 1.448 296 N HN -0.347 nan 8.380 nan 0.000 0.535 297 S N 2.216 117.854 115.700 -0.103 0.000 2.515 297 S HA 0.066 4.536 4.470 -0.000 0.000 0.231 297 S C 0.746 175.288 174.600 -0.097 0.000 0.987 297 S CA 0.300 58.432 58.200 -0.113 0.000 0.936 297 S CB -0.021 63.121 63.200 -0.097 0.000 0.766 297 S HN 0.539 nan 8.310 nan 0.000 0.528 298 R N 1.460 121.904 120.500 -0.093 0.000 2.347 298 R HA 0.280 4.620 4.340 -0.000 0.000 0.304 298 R C -0.667 175.553 176.300 -0.133 0.000 1.072 298 R CA -0.240 55.807 56.100 -0.088 0.000 0.980 298 R CB 0.257 30.511 30.300 -0.076 0.000 0.986 298 R HN 0.337 nan 8.270 nan 0.000 0.448 299 I N 2.955 123.472 120.570 -0.088 0.000 2.496 299 I HA 0.029 4.199 4.170 -0.000 0.000 0.285 299 I C 0.341 176.347 176.117 -0.185 0.000 1.080 299 I CA 0.351 61.594 61.300 -0.095 0.000 1.404 299 I CB 1.521 39.562 38.000 0.067 0.000 1.403 299 I HN 0.554 nan 8.210 nan 0.000 0.539 300 S N 4.270 119.709 115.700 -0.435 0.000 2.593 300 S HA 0.816 5.286 4.470 -0.000 0.000 0.297 300 S C -0.310 174.137 174.600 -0.254 0.000 1.112 300 S CA -0.622 57.325 58.200 -0.421 0.000 1.043 300 S CB 1.840 64.593 63.200 -0.744 0.000 1.054 300 S HN 0.727 nan 8.310 nan 0.000 0.516 301 A N 1.886 124.606 122.820 -0.167 0.000 2.435 301 A HA 0.826 5.146 4.320 -0.000 0.000 0.304 301 A C -1.313 176.129 177.584 -0.236 0.000 1.064 301 A CA -0.600 51.289 52.037 -0.246 0.000 0.727 301 A CB 1.272 20.044 19.000 -0.380 0.000 1.284 301 A HN 0.593 nan 8.150 nan 0.000 0.415 302 V N 1.216 120.981 119.914 -0.248 0.000 2.588 302 V HA 0.609 4.729 4.120 -0.000 0.000 0.304 302 V C 0.244 176.206 176.094 -0.220 0.000 1.042 302 V CA -0.488 61.608 62.300 -0.339 0.000 0.877 302 V CB 1.922 33.476 31.823 -0.449 0.000 0.996 302 V HN 0.987 nan 8.190 nan 0.000 0.425 303 S N 4.076 119.670 115.700 -0.177 0.000 2.438 303 S HA 0.340 4.810 4.470 -0.000 0.000 0.293 303 S C 0.706 175.284 174.600 -0.037 0.000 1.141 303 S CA -0.548 57.597 58.200 -0.091 0.000 1.080 303 S CB 1.064 64.227 63.200 -0.063 0.000 0.978 303 S HN 0.669 nan 8.310 nan 0.000 0.479 304 L N 5.733 126.953 121.223 -0.004 0.000 1.989 304 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 304 L C 1.949 178.835 176.870 0.027 0.000 1.071 304 L CA 2.044 56.897 54.840 0.023 0.000 0.749 304 L CB -0.594 41.493 42.059 0.045 0.000 0.890 304 L HN 0.707 nan 8.230 nan 0.000 0.431 305 M N -0.610 119.004 119.600 0.024 0.000 2.557 305 M HA 0.072 4.552 4.480 -0.000 0.000 0.259 305 M C 2.203 178.517 176.300 0.023 0.000 1.086 305 M CA 1.037 56.352 55.300 0.026 0.000 1.096 305 M CB -1.823 30.792 32.600 0.024 0.000 1.424 305 M HN 0.421 nan 8.290 nan 0.000 0.488 306 A N -0.202 122.630 122.820 0.020 0.000 2.067 306 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 306 A C 1.151 178.758 177.584 0.037 0.000 1.158 306 A CA 1.017 53.069 52.037 0.025 0.000 0.661 306 A CB -0.145 18.867 19.000 0.020 0.000 0.801 306 A HN 0.334 nan 8.150 nan 0.000 0.452 307 E N -0.199 120.027 120.200 0.043 0.000 2.239 307 E HA 0.132 4.482 4.350 -0.000 0.000 0.261 307 E C -0.628 175.988 176.600 0.027 0.000 1.016 307 E CA -0.838 55.588 56.400 0.044 0.000 0.882 307 E CB 0.374 30.108 29.700 0.057 0.000 1.190 307 E HN 0.464 nan 8.360 nan 0.000 0.415 308 N N 1.642 120.353 118.700 0.019 0.000 2.399 308 N HA 0.026 4.766 4.740 -0.000 0.000 0.259 308 N C 0.663 176.178 175.510 0.009 0.000 1.160 308 N CA -0.180 52.878 53.050 0.013 0.000 0.946 308 N CB 0.247 38.739 38.487 0.008 0.000 1.156 308 N HN 0.297 nan 8.380 nan 0.000 0.489 309 L N 2.679 123.912 121.223 0.017 0.000 2.551 309 L HA -0.042 4.297 4.340 -0.000 0.000 0.228 309 L C 0.531 177.413 176.870 0.020 0.000 1.153 309 L CA 0.695 55.546 54.840 0.018 0.000 0.851 309 L CB -0.310 41.772 42.059 0.038 0.000 0.959 309 L HN 0.600 nan 8.230 nan 0.000 0.451 310 N N -0.975 117.736 118.700 0.019 0.000 2.273 310 N HA 0.021 4.760 4.740 -0.000 0.000 0.231 310 N C 0.294 175.814 175.510 0.017 0.000 1.134 310 N CA -0.132 52.931 53.050 0.020 0.000 0.856 310 N CB 0.528 39.026 38.487 0.019 0.000 1.068 310 N HN 0.004 nan 8.380 nan 0.000 0.510 311 S N 0.225 115.931 115.700 0.010 0.000 2.558 311 S HA -0.082 4.388 4.470 -0.000 0.000 0.288 311 S C 1.380 176.000 174.600 0.034 0.000 1.318 311 S CA -0.039 58.166 58.200 0.008 0.000 1.056 311 S CB 0.990 64.181 63.200 -0.014 0.000 0.853 311 S HN 0.392 nan 8.310 nan 0.000 0.505 312 Q N 1.857 121.677 119.800 0.033 0.000 2.172 312 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 312 Q C -0.238 175.842 176.000 0.133 0.000 0.964 312 Q CA 1.118 56.956 55.803 0.057 0.000 0.855 312 Q CB 0.146 28.897 28.738 0.022 0.000 0.918 312 Q HN 0.746 nan 8.270 nan 0.000 0.444 313 D N -0.316 120.132 120.400 0.080 0.000 2.350 313 D HA 0.254 4.894 4.640 -0.000 0.000 0.238 313 D C -0.378 175.883 176.300 -0.065 0.000 0.989 313 D CA -0.546 53.506 54.000 0.088 0.000 0.921 313 D CB 1.418 42.230 40.800 0.021 0.000 1.297 313 D HN 0.113 nan 8.370 nan 0.000 0.490 314 L N 0.806 121.917 121.223 -0.187 0.000 2.506 314 L HA 0.111 4.451 4.340 -0.000 0.000 0.281 314 L C 0.257 176.982 176.870 -0.241 0.000 1.228 314 L CA 0.313 54.949 54.840 -0.339 0.000 0.850 314 L CB 0.111 41.948 42.059 -0.370 0.000 1.110 314 L HN 0.179 nan 8.230 nan 0.000 0.496 315 I N 1.788 122.202 120.570 -0.259 0.000 2.362 315 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 315 I C 0.074 175.957 176.117 -0.390 0.000 0.994 315 I CA -0.249 60.876 61.300 -0.292 0.000 1.158 315 I CB 1.813 39.695 38.000 -0.197 0.000 1.315 315 I HN 0.625 nan 8.210 nan 0.000 0.451 316 T N 2.028 116.253 114.554 -0.549 0.000 2.907 316 T HA 0.736 5.085 4.350 -0.000 0.000 0.292 316 T C -0.846 173.416 174.700 -0.730 0.000 1.043 316 T CA -0.729 61.091 62.100 -0.467 0.000 1.003 316 T CB 1.741 70.445 68.868 -0.273 0.000 1.084 316 T HN 0.169 nan 8.240 nan 0.000 0.483 317 F N 0.571 120.491 119.950 -0.050 0.000 2.539 317 F HA 0.494 5.021 4.527 -0.000 0.000 0.318 317 F C 0.281 176.111 175.800 0.050 0.000 1.135 317 F CA -1.022 56.996 58.000 0.030 0.000 0.915 317 F CB 1.945 41.002 39.000 0.094 0.000 1.176 317 F HN 0.464 nan 8.300 nan 0.000 0.440 318 E N 1.422 121.750 120.200 0.214 0.000 2.319 318 E HA 0.114 4.464 4.350 -0.000 0.000 0.268 318 E C -0.744 176.097 176.600 0.401 0.000 1.050 318 E CA -0.559 55.944 56.400 0.171 0.000 0.878 318 E CB 0.891 30.647 29.700 0.093 0.000 1.066 318 E HN 0.415 nan 8.360 nan 0.000 0.406 319 W N 1.247 122.623 121.300 0.127 0.000 2.193 319 W HA 0.041 4.701 4.660 -0.000 0.000 0.338 319 W C 0.601 177.237 176.519 0.196 0.000 1.310 319 W CA -0.056 57.418 57.345 0.215 0.000 1.243 319 W CB 0.022 29.577 29.460 0.158 0.000 1.165 319 W HN 0.276 nan 8.180 nan 0.000 0.566 320 D N 2.523 123.172 120.400 0.414 0.000 2.472 320 D HA 0.220 4.860 4.640 -0.000 0.000 0.234 320 D C 0.807 177.227 176.300 0.201 0.000 1.088 320 D CA -0.336 53.813 54.000 0.248 0.000 0.882 320 D CB 0.517 41.418 40.800 0.168 0.000 1.037 320 D HN 0.294 nan 8.370 nan 0.000 0.520 321 R N 2.404 123.033 120.500 0.216 0.000 2.313 321 R HA 0.012 4.351 4.340 -0.000 0.000 0.199 321 R C 0.633 177.006 176.300 0.121 0.000 0.958 321 R CA 0.033 56.244 56.100 0.185 0.000 1.047 321 R CB 0.182 30.622 30.300 0.233 0.000 0.955 321 R HN 0.178 nan 8.270 nan 0.000 0.481 322 K N 1.798 122.257 120.400 0.099 0.000 2.322 322 K HA -0.024 4.296 4.320 -0.000 0.000 0.283 322 K C -0.165 176.459 176.600 0.040 0.000 1.042 322 K CA -0.335 55.992 56.287 0.066 0.000 0.958 322 K CB 0.888 33.423 32.500 0.059 0.000 0.984 322 K HN -0.299 nan 8.250 nan 0.000 0.473 323 Q N 3.068 122.884 119.800 0.026 0.000 2.239 323 Q HA -0.055 4.285 4.340 -0.000 0.000 0.286 323 Q C -1.007 174.992 176.000 -0.001 0.000 1.102 323 Q CA 0.640 56.444 55.803 0.002 0.000 0.936 323 Q CB 0.457 29.191 28.738 -0.007 0.000 1.127 323 Q HN 0.542 nan 8.270 nan 0.000 0.380 324 D N 5.151 125.544 120.400 -0.012 0.000 2.517 324 D HA 0.151 4.790 4.640 -0.000 0.000 0.220 324 D C -0.693 175.599 176.300 -0.013 0.000 1.158 324 D CA -0.162 53.833 54.000 -0.009 0.000 0.992 324 D CB -0.278 40.511 40.800 -0.018 0.000 1.058 324 D HN 0.572 nan 8.370 nan 0.000 0.516 325 I N 2.578 123.144 120.570 -0.007 0.000 2.371 325 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 325 I C 0.947 177.060 176.117 -0.006 0.000 1.028 325 I CA -0.637 60.658 61.300 -0.009 0.000 1.345 325 I CB 1.100 39.096 38.000 -0.006 0.000 1.407 325 I HN 0.003 nan 8.210 nan 0.000 0.501 326 K N 6.745 127.141 120.400 -0.008 0.000 2.312 326 K HA 0.203 4.523 4.320 -0.000 0.000 0.287 326 K C -0.480 176.118 176.600 -0.003 0.000 1.062 326 K CA -0.411 55.873 56.287 -0.005 0.000 0.934 326 K CB 0.598 33.094 32.500 -0.007 0.000 1.027 326 K HN 0.537 nan 8.250 nan 0.000 0.478 327 Q N 4.536 124.335 119.800 -0.001 0.000 2.337 327 Q HA 0.128 4.467 4.340 -0.000 0.000 0.255 327 Q C 0.578 176.578 176.000 -0.001 0.000 0.997 327 Q CA -0.156 55.646 55.803 -0.000 0.000 0.925 327 Q CB 0.998 29.737 28.738 0.002 0.000 1.212 327 Q HN 0.657 nan 8.270 nan 0.000 0.436 328 L N 2.124 123.347 121.223 -0.001 0.000 2.509 328 L HA 0.103 4.443 4.340 -0.000 0.000 0.222 328 L C 0.607 177.477 176.870 -0.001 0.000 1.123 328 L CA 0.500 55.339 54.840 -0.001 0.000 0.856 328 L CB -0.338 41.720 42.059 -0.002 0.000 0.985 328 L HN 0.697 nan 8.230 nan 0.000 0.456 329 N N 0.000 118.700 118.700 -0.000 0.000 1.763 329 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 329 N CA 0.000 53.050 53.050 0.000 0.000 0.885 329 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 329 N HN 0.000 nan 8.380 nan 0.000 0.667