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 1ute_1_A DATA FIRST_RESID 3 DATA SEQUENCE PTPILRFVAV GDWGGVPNAP FHTAREMANA KAIATTVKTL GADFILSLGD DATA SEQUENCE NFYFTGVHDA KDKRFQETFE DVFSDPSLRN VPWHVLAGNH DHLGNVSAQI DATA SEQUENCE AYSKISKRWN FPSPYYRLRF KIPRSNVSVA IFMLDTVTLc GNSDDFVSQQ DATA SEQUENCE PERPRNLALA RTQLAWIKKQ LAAAKEDYVL VAGHYPVWSI AEHGPTHcLV DATA SEQUENCE KQLLPLLTTH KVTAYLCGHD HNLQYLQDEN GLGFVLSGAG NFMDPSKKHL DATA SEQUENCE RKVPNGYLRF HFGAENSLGG FAYVEITPKE MSVTYIEASG KSLFKTKLPR DATA SEQUENCE RA 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.298 177.300 -0.003 0.000 1.155 3 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 3 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 4 T N 3.324 117.874 114.554 -0.006 0.000 2.817 4 T HA 0.345 4.723 4.350 0.046 0.000 0.295 4 T C -2.176 172.520 174.700 -0.006 0.000 0.958 4 T CA -0.341 61.755 62.100 -0.005 0.000 1.157 4 T CB -0.201 68.660 68.868 -0.011 0.000 0.898 4 T HN 0.209 nan 8.240 nan 0.000 0.536 5 P HA 0.325 nan 4.420 nan 0.000 0.266 5 P C -0.485 176.809 177.300 -0.011 0.000 1.193 5 P CA -0.132 62.971 63.100 0.005 0.000 0.770 5 P CB 0.481 32.194 31.700 0.021 0.000 0.836 6 I N 1.724 122.281 120.570 -0.022 0.000 2.842 6 I HA 0.451 4.649 4.170 0.046 0.000 0.297 6 I C -1.975 174.102 176.117 -0.067 0.000 1.380 6 I CA -1.147 60.117 61.300 -0.059 0.000 1.018 6 I CB 1.906 39.861 38.000 -0.074 0.000 1.311 6 I HN 0.104 nan 8.210 nan 0.000 0.439 7 L N 6.756 127.911 121.223 -0.112 0.000 2.356 7 L HA 0.670 5.038 4.340 0.046 0.000 0.277 7 L C -1.296 175.436 176.870 -0.229 0.000 0.996 7 L CA -0.022 54.745 54.840 -0.120 0.000 0.822 7 L CB 1.511 43.524 42.059 -0.078 0.000 1.256 7 L HN 0.563 nan 8.230 nan 0.000 0.413 8 R N 5.176 125.509 120.500 -0.279 0.000 2.686 8 R HA 0.834 5.202 4.340 0.046 0.000 0.286 8 R C -1.508 174.469 176.300 -0.539 0.000 0.969 8 R CA -0.584 55.230 56.100 -0.477 0.000 0.898 8 R CB 1.897 31.980 30.300 -0.362 0.000 1.183 8 R HN 0.581 nan 8.270 nan 0.000 0.456 9 F N -1.894 117.543 119.950 -0.856 0.000 2.678 9 F HA 0.597 5.152 4.527 0.047 0.000 0.308 9 F C -1.587 173.895 175.800 -0.530 0.000 1.118 9 F CA -1.369 56.087 58.000 -0.906 0.000 0.959 9 F CB 0.994 38.957 39.000 -1.730 0.000 1.305 9 F HN 0.140 nan 8.300 nan 0.000 0.443 10 V N 2.235 122.044 119.914 -0.174 0.000 2.427 10 V HA 0.777 4.925 4.120 0.046 0.000 0.286 10 V C -0.059 176.037 176.094 0.004 0.000 1.034 10 V CA -0.355 61.901 62.300 -0.072 0.000 0.893 10 V CB 1.267 32.973 31.823 -0.195 0.000 0.982 10 V HN 1.112 nan 8.190 nan 0.000 0.452 11 A N 5.435 128.305 122.820 0.084 0.000 2.285 11 A HA 0.791 5.139 4.320 0.046 0.000 0.310 11 A C -0.604 177.088 177.584 0.180 0.000 1.266 11 A CA -0.490 51.639 52.037 0.153 0.000 0.832 11 A CB 1.011 20.127 19.000 0.193 0.000 1.163 11 A HN 1.158 nan 8.150 nan 0.000 0.499 12 V N 0.478 120.480 119.914 0.147 0.000 2.656 12 V HA 1.003 5.151 4.120 0.046 0.000 0.307 12 V C 0.156 176.504 176.094 0.424 0.000 1.051 12 V CA -0.065 62.397 62.300 0.270 0.000 0.893 12 V CB 1.329 33.237 31.823 0.141 0.000 0.999 12 V HN 1.210 nan 8.190 nan 0.000 0.426 13 G N 1.153 110.252 108.800 0.498 0.000 2.569 13 G HA2 0.642 4.630 3.960 0.046 0.000 0.300 13 G HA3 0.642 4.630 3.960 0.046 0.000 0.300 13 G C -0.915 174.310 174.900 0.542 0.000 1.269 13 G CA -0.420 44.998 45.100 0.530 0.000 0.959 13 G HN 1.107 nan 8.290 nan 0.000 0.478 14 D N -0.191 120.455 120.400 0.410 0.000 2.697 14 D HA -0.157 4.511 4.640 0.046 0.000 0.235 14 D C 0.838 177.347 176.300 0.349 0.000 1.167 14 D CA 1.350 55.581 54.000 0.386 0.000 0.656 14 D CB -0.656 40.546 40.800 0.670 0.000 1.025 14 D HN 0.676 nan 8.370 nan 0.000 0.419 15 W N -1.395 120.059 121.300 0.256 0.000 3.127 15 W HA 0.448 5.133 4.660 0.041 0.000 0.344 15 W C 1.097 177.711 176.519 0.158 0.000 1.151 15 W CA -0.018 57.464 57.345 0.229 0.000 1.765 15 W CB -0.470 29.203 29.460 0.354 0.000 1.085 15 W HN 0.199 nan 8.180 nan 0.000 0.596 16 G N 2.256 110.829 108.800 -0.378 0.000 2.975 16 G HA2 0.152 4.140 3.960 0.046 0.000 0.201 16 G HA3 0.152 4.140 3.960 0.046 0.000 0.201 16 G C 1.276 176.185 174.900 0.015 0.000 1.191 16 G CA 0.695 45.503 45.100 -0.487 0.000 0.913 16 G HN 0.527 nan 8.290 nan 0.000 0.505 17 G N -1.137 107.741 108.800 0.130 0.000 2.627 17 G HA2 -0.065 3.923 3.960 0.046 0.000 0.312 17 G HA3 -0.065 3.923 3.960 0.046 0.000 0.312 17 G C 0.283 175.176 174.900 -0.012 0.000 1.299 17 G CA 1.752 46.905 45.100 0.088 0.000 0.989 17 G HN 1.706 nan 8.290 nan 0.000 0.547 18 V N -3.984 115.968 119.914 0.063 0.000 3.114 18 V HA 0.780 4.928 4.120 0.046 0.000 0.308 18 V C -1.912 174.307 176.094 0.208 0.000 1.168 18 V CA -0.614 61.718 62.300 0.053 0.000 1.015 18 V CB 2.090 33.971 31.823 0.095 0.000 1.050 18 V HN 0.672 nan 8.190 nan 0.000 0.433 19 P HA 0.046 nan 4.420 nan 0.000 0.231 19 P C 0.083 177.627 177.300 0.406 0.000 1.168 19 P CA 0.644 63.940 63.100 0.327 0.000 0.779 19 P CB -0.167 31.710 31.700 0.295 0.000 0.844 20 N N -0.496 118.336 118.700 0.220 0.000 2.466 20 N HA 0.451 5.219 4.740 0.046 0.000 0.294 20 N C -0.282 174.952 175.510 -0.460 0.000 1.129 20 N CA -0.927 52.136 53.050 0.020 0.000 0.931 20 N CB 0.873 39.372 38.487 0.020 0.000 1.193 20 N HN -0.123 nan 8.380 nan 0.000 0.500 21 A N 1.190 123.525 122.820 -0.808 0.000 2.587 21 A HA 0.118 4.466 4.320 0.046 0.000 0.233 21 A C -1.280 175.926 177.584 -0.630 0.000 1.049 21 A CA -0.746 50.595 52.037 -1.161 0.000 0.754 21 A CB -0.326 18.300 19.000 -0.624 0.000 0.977 21 A HN 0.839 nan 8.150 nan 0.000 0.509 22 P HA 0.223 nan 4.420 nan 0.000 0.255 22 P C -0.252 176.700 177.300 -0.580 0.000 1.301 22 P CA -0.070 62.616 63.100 -0.690 0.000 0.817 22 P CB -0.322 31.073 31.700 -0.509 0.000 1.259 23 F N -1.915 117.974 119.950 -0.102 0.000 2.746 23 F HA -0.213 4.343 4.527 0.048 0.000 0.315 23 F C 0.883 176.732 175.800 0.082 0.000 0.666 23 F CA 0.832 58.840 58.000 0.014 0.000 1.381 23 F CB -2.907 36.137 39.000 0.074 0.000 1.739 23 F HN 0.396 nan 8.300 nan 0.000 0.322 24 H N -2.149 116.982 119.070 0.101 0.000 2.960 24 H HA 0.776 5.358 4.556 0.043 0.000 0.323 24 H C -0.421 174.901 175.328 -0.009 0.000 1.326 24 H CA -0.285 55.799 56.048 0.060 0.000 1.124 24 H CB 2.035 31.827 29.762 0.050 0.000 1.853 24 H HN 0.018 nan 8.280 nan 0.000 0.536 25 T N -2.934 111.715 114.554 0.159 0.000 2.940 25 T HA 0.593 4.971 4.350 0.046 0.000 0.288 25 T C 1.247 176.031 174.700 0.141 0.000 1.045 25 T CA -0.301 61.831 62.100 0.053 0.000 1.018 25 T CB 1.822 70.637 68.868 -0.089 0.000 1.151 25 T HN 0.790 nan 8.240 nan 0.000 0.529 26 A N 0.635 123.503 122.820 0.079 0.000 1.972 26 A HA -0.021 4.327 4.320 0.046 0.000 0.219 26 A C 2.472 180.088 177.584 0.054 0.000 1.169 26 A CA 1.077 53.160 52.037 0.076 0.000 0.635 26 A CB -0.726 18.307 19.000 0.054 0.000 0.810 26 A HN 0.866 nan 8.150 nan 0.000 0.446 27 R N -0.830 119.691 120.500 0.035 0.000 2.075 27 R HA -0.105 4.263 4.340 0.046 0.000 0.232 27 R C 2.278 178.611 176.300 0.055 0.000 1.126 27 R CA 1.352 57.479 56.100 0.044 0.000 0.963 27 R CB -0.296 30.011 30.300 0.012 0.000 0.858 27 R HN 0.730 nan 8.270 nan 0.000 0.435 28 E N 0.496 120.717 120.200 0.035 0.000 2.077 28 E HA -0.231 4.147 4.350 0.046 0.000 0.193 28 E C 1.899 178.460 176.600 -0.065 0.000 0.989 28 E CA 1.174 57.609 56.400 0.058 0.000 0.800 28 E CB 0.074 29.835 29.700 0.100 0.000 0.746 28 E HN 0.050 nan 8.360 nan 0.000 0.452 29 M N 0.678 120.226 119.600 -0.087 0.000 2.132 29 M HA -0.064 4.443 4.480 0.046 0.000 0.263 29 M C 1.980 178.221 176.300 -0.098 0.000 1.065 29 M CA 1.757 56.946 55.300 -0.184 0.000 1.122 29 M CB -0.406 32.097 32.600 -0.162 0.000 1.365 29 M HN 0.130 nan 8.290 nan 0.000 0.411 30 A N 0.259 123.072 122.820 -0.011 0.000 1.877 30 A HA -0.184 4.164 4.320 0.046 0.000 0.216 30 A C 2.066 179.690 177.584 0.067 0.000 1.186 30 A CA 2.043 54.102 52.037 0.035 0.000 0.620 30 A CB -1.049 17.996 19.000 0.074 0.000 0.822 30 A HN 0.660 nan 8.150 nan 0.000 0.443 31 N N 0.212 118.973 118.700 0.101 0.000 2.244 31 N HA -0.093 4.675 4.740 0.046 0.000 0.183 31 N C 1.904 177.456 175.510 0.069 0.000 1.016 31 N CA 1.304 54.453 53.050 0.165 0.000 0.866 31 N CB -0.377 38.264 38.487 0.257 0.000 0.980 31 N HN 0.491 nan 8.380 nan 0.000 0.430 32 A N 1.906 124.693 122.820 -0.055 0.000 1.902 32 A HA -0.112 4.236 4.320 0.046 0.000 0.217 32 A C 2.216 179.761 177.584 -0.065 0.000 1.181 32 A CA 1.140 53.078 52.037 -0.165 0.000 0.623 32 A CB -0.150 18.480 19.000 -0.617 0.000 0.818 32 A HN 0.085 nan 8.150 nan 0.000 0.443 33 K N -0.190 120.171 120.400 -0.064 0.000 2.025 33 K HA -0.023 4.325 4.320 0.046 0.000 0.207 33 K C 2.338 178.942 176.600 0.008 0.000 1.049 33 K CA 1.272 57.541 56.287 -0.030 0.000 0.933 33 K CB -0.719 31.767 32.500 -0.024 0.000 0.714 33 K HN 0.428 nan 8.250 nan 0.000 0.438 34 A N 1.551 124.405 122.820 0.056 0.000 1.902 34 A HA -0.139 4.209 4.320 0.046 0.000 0.217 34 A C 2.274 179.898 177.584 0.067 0.000 1.181 34 A CA 1.335 53.456 52.037 0.139 0.000 0.623 34 A CB -0.615 18.579 19.000 0.324 0.000 0.818 34 A HN 0.201 nan 8.150 nan 0.000 0.443 35 I N -0.363 120.113 120.570 -0.156 0.000 2.315 35 I HA -0.252 3.946 4.170 0.046 0.000 0.248 35 I C 2.915 178.945 176.117 -0.145 0.000 1.117 35 I CA 0.934 62.000 61.300 -0.391 0.000 1.404 35 I CB -0.248 37.469 38.000 -0.473 0.000 1.071 35 I HN 0.359 nan 8.210 nan 0.000 0.419 36 A N 0.080 122.869 122.820 -0.052 0.000 1.972 36 A HA -0.190 4.158 4.320 0.046 0.000 0.219 36 A C 2.365 179.930 177.584 -0.032 0.000 1.169 36 A CA 2.312 54.335 52.037 -0.023 0.000 0.635 36 A CB -0.940 18.056 19.000 -0.006 0.000 0.810 36 A HN 0.362 nan 8.150 nan 0.000 0.446 37 T N -0.489 114.050 114.554 -0.024 0.000 2.777 37 T HA -0.090 4.288 4.350 0.046 0.000 0.266 37 T C 2.038 176.705 174.700 -0.055 0.000 1.040 37 T CA 1.874 63.959 62.100 -0.026 0.000 1.141 37 T CB -0.419 68.447 68.868 -0.004 0.000 0.868 37 T HN 0.545 nan 8.240 nan 0.000 0.444 38 T N 1.822 116.338 114.554 -0.064 0.000 2.746 38 T HA -0.063 4.315 4.350 0.046 0.000 0.267 38 T C 2.149 176.733 174.700 -0.194 0.000 1.039 38 T CA 0.882 62.882 62.100 -0.166 0.000 1.142 38 T CB -0.461 68.315 68.868 -0.153 0.000 0.866 38 T HN 0.133 nan 8.240 nan 0.000 0.444 39 V N 1.558 121.399 119.914 -0.122 0.000 2.427 39 V HA -0.129 4.018 4.120 0.046 0.000 0.248 39 V C 2.534 178.596 176.094 -0.054 0.000 1.051 39 V CA 1.451 63.707 62.300 -0.074 0.000 1.048 39 V CB -0.494 31.296 31.823 -0.055 0.000 0.666 39 V HN 0.425 nan 8.190 nan 0.000 0.456 40 K N 0.337 120.707 120.400 -0.050 0.000 2.026 40 K HA -0.208 4.140 4.320 0.046 0.000 0.208 40 K C 2.277 178.852 176.600 -0.042 0.000 1.048 40 K CA 2.153 58.418 56.287 -0.036 0.000 0.929 40 K CB -0.224 32.258 32.500 -0.029 0.000 0.713 40 K HN 0.659 nan 8.250 nan 0.000 0.439 41 T N -1.771 112.746 114.554 -0.062 0.000 3.031 41 T HA 0.072 4.450 4.350 0.046 0.000 0.254 41 T C 1.909 176.567 174.700 -0.070 0.000 1.060 41 T CA 0.287 62.350 62.100 -0.062 0.000 1.135 41 T CB 0.061 68.888 68.868 -0.069 0.000 0.896 41 T HN 0.159 nan 8.240 nan 0.000 0.472 42 L N 0.402 121.561 121.223 -0.107 0.000 2.515 42 L HA 0.447 4.815 4.340 0.046 0.000 0.223 42 L C 1.358 178.235 176.870 0.012 0.000 1.079 42 L CA 0.263 55.054 54.840 -0.082 0.000 0.857 42 L CB -0.279 41.639 42.059 -0.235 0.000 1.050 42 L HN 0.691 nan 8.230 nan 0.000 0.476 43 G N 0.732 109.529 108.800 -0.005 0.000 2.712 43 G HA2 0.132 4.120 3.960 0.046 0.000 0.686 43 G HA3 0.132 4.120 3.960 0.046 0.000 0.686 43 G C -0.738 174.217 174.900 0.092 0.000 1.321 43 G CA -0.433 44.685 45.100 0.031 0.000 0.813 43 G HN 0.510 nan 8.290 nan 0.000 0.599 44 A N 0.549 123.382 122.820 0.021 0.000 2.513 44 A HA 0.737 5.085 4.320 0.046 0.000 0.296 44 A C 0.385 177.919 177.584 -0.082 0.000 1.052 44 A CA 0.480 52.493 52.037 -0.040 0.000 0.714 44 A CB 1.211 20.190 19.000 -0.035 0.000 1.279 44 A HN 0.625 nan 8.150 nan 0.000 0.397 45 D N 0.748 121.055 120.400 -0.154 0.000 2.234 45 D HA 0.179 4.847 4.640 0.046 0.000 0.205 45 D C 0.208 176.577 176.300 0.115 0.000 0.962 45 D CA 2.220 56.206 54.000 -0.023 0.000 0.855 45 D CB 0.050 40.850 40.800 -0.000 0.000 0.951 45 D HN 0.608 nan 8.370 nan 0.000 0.500 46 F N -1.419 118.486 119.950 -0.075 0.000 2.858 46 F HA 0.488 5.043 4.527 0.047 0.000 0.319 46 F C -1.855 173.816 175.800 -0.215 0.000 1.166 46 F CA -1.373 56.550 58.000 -0.129 0.000 0.899 46 F CB 1.010 39.988 39.000 -0.037 0.000 1.332 46 F HN -0.401 nan 8.300 nan 0.000 0.461 47 I N 2.647 123.120 120.570 -0.161 0.000 2.498 47 I HA 0.425 4.623 4.170 0.046 0.000 0.290 47 I C -1.261 174.680 176.117 -0.292 0.000 1.032 47 I CA -0.806 60.176 61.300 -0.530 0.000 1.073 47 I CB 2.125 39.233 38.000 -1.487 0.000 1.251 47 I HN 0.482 nan 8.210 nan 0.000 0.426 48 L N 4.506 125.668 121.223 -0.102 0.000 2.296 48 L HA 0.373 4.740 4.340 0.046 0.000 0.286 48 L C 0.186 177.054 176.870 -0.004 0.000 1.023 48 L CA -0.305 54.551 54.840 0.026 0.000 0.812 48 L CB 1.872 44.008 42.059 0.130 0.000 1.223 48 L HN 0.577 nan 8.230 nan 0.000 0.421 49 S N 4.060 119.805 115.700 0.075 0.000 2.457 49 S HA 0.420 4.918 4.470 0.046 0.000 0.289 49 S C 0.479 175.197 174.600 0.196 0.000 1.163 49 S CA -0.655 57.705 58.200 0.267 0.000 1.078 49 S CB 0.716 64.181 63.200 0.443 0.000 0.987 49 S HN 0.592 nan 8.310 nan 0.000 0.482 50 L N 4.872 126.258 121.223 0.273 0.000 2.688 50 L HA 0.411 4.779 4.340 0.046 0.000 0.234 50 L C 1.095 178.162 176.870 0.328 0.000 1.192 50 L CA 0.066 55.048 54.840 0.237 0.000 0.984 50 L CB -0.870 41.335 42.059 0.243 0.000 1.232 50 L HN 1.003 nan 8.230 nan 0.000 0.465 51 G N -0.643 108.276 108.800 0.198 0.000 2.629 51 G HA2 -0.084 3.903 3.960 0.046 0.000 0.686 51 G HA3 -0.084 3.903 3.960 0.046 0.000 0.686 51 G C -0.555 174.248 174.900 -0.161 0.000 1.232 51 G CA -0.834 44.268 45.100 0.005 0.000 0.803 51 G HN 0.191 nan 8.290 nan 0.000 0.638 52 D N -0.283 119.841 120.400 -0.460 0.000 2.872 52 D HA -0.125 4.543 4.640 0.046 0.000 0.248 52 D C 1.275 176.987 176.300 -0.979 0.000 1.104 52 D CA 1.102 54.752 54.000 -0.583 0.000 0.784 52 D CB -0.762 39.906 40.800 -0.221 0.000 1.036 52 D HN 0.539 nan 8.370 nan 0.000 0.426 53 N N -0.330 117.778 118.700 -0.987 0.000 2.409 53 N HA -0.036 4.732 4.740 0.046 0.000 0.179 53 N C 0.275 174.612 175.510 -1.955 0.000 1.032 53 N CA 0.878 52.904 53.050 -1.706 0.000 0.898 53 N CB 0.219 38.148 38.487 -0.931 0.000 0.971 53 N HN 0.309 nan 8.380 nan 0.000 0.441 54 F N 0.103 119.631 119.950 -0.704 0.000 2.831 54 F HA 0.284 4.840 4.527 0.048 0.000 0.346 54 F C -0.781 174.732 175.800 -0.479 0.000 1.224 54 F CA -1.077 56.620 58.000 -0.505 0.000 1.048 54 F CB 0.408 39.155 39.000 -0.421 0.000 1.339 54 F HN -0.222 nan 8.300 nan 0.000 0.514 55 Y N 1.942 122.082 120.300 -0.265 0.000 2.301 55 Y HA 0.313 4.893 4.550 0.050 0.000 0.325 55 Y C 0.572 176.261 175.900 -0.351 0.000 1.203 55 Y CA -0.199 57.571 58.100 -0.549 0.000 1.255 55 Y CB 0.658 38.421 38.460 -1.161 0.000 1.232 55 Y HN 0.532 nan 8.280 nan 0.000 0.501 56 F N -0.691 119.396 119.950 0.228 0.000 2.678 56 F HA 0.103 4.655 4.527 0.042 0.000 0.305 56 F C 1.183 177.168 175.800 0.308 0.000 1.090 56 F CA 0.088 58.241 58.000 0.255 0.000 1.272 56 F CB 0.439 39.565 39.000 0.210 0.000 1.060 56 F HN 0.487 nan 8.300 nan 0.000 0.576 57 T N -2.518 112.203 114.554 0.280 0.000 3.442 57 T HA 0.580 4.958 4.350 0.046 0.000 0.295 57 T C 0.890 175.592 174.700 0.003 0.000 1.007 57 T CA -0.041 62.159 62.100 0.166 0.000 0.962 57 T CB -0.133 68.803 68.868 0.113 0.000 1.187 57 T HN 0.380 nan 8.240 nan 0.000 0.490 58 G N 1.885 110.683 108.800 -0.003 0.000 2.564 58 G HA2 -0.132 3.855 3.960 0.046 0.000 0.273 58 G HA3 -0.132 3.855 3.960 0.046 0.000 0.273 58 G C -0.159 174.569 174.900 -0.288 0.000 1.242 58 G CA 0.307 45.356 45.100 -0.085 0.000 0.951 58 G HN 1.682 nan 8.290 nan 0.000 0.564 59 V N -3.388 116.289 119.914 -0.394 0.000 2.815 59 V HA 0.817 4.965 4.120 0.046 0.000 0.314 59 V C 1.102 176.980 176.094 -0.360 0.000 1.064 59 V CA 0.276 62.258 62.300 -0.530 0.000 0.952 59 V CB 1.657 32.974 31.823 -0.844 0.000 1.020 59 V HN 0.845 nan 8.190 nan 0.000 0.439 60 H N 1.591 120.559 119.070 -0.171 0.000 2.372 60 H HA 0.200 4.784 4.556 0.046 0.000 0.301 60 H C 0.238 175.529 175.328 -0.061 0.000 1.065 60 H CA 1.877 57.872 56.048 -0.089 0.000 1.364 60 H CB 0.217 29.933 29.762 -0.077 0.000 1.406 60 H HN 1.000 nan 8.280 nan 0.000 0.521 61 D N -2.519 117.923 120.400 0.070 0.000 2.692 61 D HA 0.302 4.970 4.640 0.046 0.000 0.303 61 D C 0.604 176.979 176.300 0.126 0.000 1.278 61 D CA -0.222 53.816 54.000 0.063 0.000 0.852 61 D CB 0.338 41.165 40.800 0.045 0.000 1.375 61 D HN 0.013 nan 8.370 nan 0.000 0.453 62 A N -0.607 122.263 122.820 0.083 0.000 2.125 62 A HA -0.114 4.234 4.320 0.046 0.000 0.219 62 A C 1.360 178.957 177.584 0.022 0.000 1.156 62 A CA 1.025 53.080 52.037 0.031 0.000 0.671 62 A CB -0.523 18.452 19.000 -0.041 0.000 0.794 62 A HN 0.378 nan 8.150 nan 0.000 0.459 63 K N 0.372 120.808 120.400 0.060 0.000 2.374 63 K HA 0.045 4.393 4.320 0.046 0.000 0.196 63 K C -0.287 176.347 176.600 0.056 0.000 1.023 63 K CA -0.269 56.045 56.287 0.045 0.000 1.103 63 K CB 0.069 32.574 32.500 0.008 0.000 0.848 63 K HN 0.409 nan 8.250 nan 0.000 0.528 64 D N 2.404 122.852 120.400 0.081 0.000 2.533 64 D HA -0.069 4.599 4.640 0.046 0.000 0.236 64 D C 0.734 176.969 176.300 -0.109 0.000 1.137 64 D CA 0.550 54.512 54.000 -0.064 0.000 0.867 64 D CB 0.905 41.546 40.800 -0.264 0.000 1.170 64 D HN -0.015 nan 8.370 nan 0.000 0.474 65 K N 3.171 123.480 120.400 -0.152 0.000 2.281 65 K HA -0.127 4.221 4.320 0.046 0.000 0.203 65 K C 1.858 178.300 176.600 -0.265 0.000 1.046 65 K CA 0.495 56.678 56.287 -0.173 0.000 0.938 65 K CB 0.252 32.626 32.500 -0.210 0.000 0.737 65 K HN 0.295 nan 8.250 nan 0.000 0.458 66 R N 0.106 120.358 120.500 -0.413 0.000 2.127 66 R HA -0.118 4.250 4.340 0.046 0.000 0.238 66 R C 1.978 178.040 176.300 -0.397 0.000 1.134 66 R CA 1.210 57.028 56.100 -0.470 0.000 0.975 66 R CB -0.593 29.317 30.300 -0.649 0.000 0.865 66 R HN 0.223 nan 8.270 nan 0.000 0.447 67 F N 1.506 121.142 119.950 -0.523 0.000 2.161 67 F HA -0.216 4.339 4.527 0.047 0.000 0.300 67 F C 2.613 178.410 175.800 -0.006 0.000 1.089 67 F CA 1.415 59.141 58.000 -0.458 0.000 1.282 67 F CB -0.216 38.179 39.000 -1.008 0.000 1.010 67 F HN 0.008 nan 8.300 nan 0.000 0.485 68 Q N 0.029 119.915 119.800 0.143 0.000 2.089 68 Q HA -0.085 4.283 4.340 0.046 0.000 0.195 68 Q C 2.133 178.208 176.000 0.124 0.000 0.963 68 Q CA 1.134 57.021 55.803 0.141 0.000 0.834 68 Q CB -0.621 28.166 28.738 0.082 0.000 0.906 68 Q HN 0.491 nan 8.270 nan 0.000 0.452 69 E N 0.337 120.576 120.200 0.065 0.000 2.051 69 E HA -0.105 4.273 4.350 0.046 0.000 0.192 69 E C 1.732 178.489 176.600 0.262 0.000 0.991 69 E CA 1.618 58.089 56.400 0.117 0.000 0.799 69 E CB 0.057 29.685 29.700 -0.120 0.000 0.748 69 E HN 0.221 nan 8.360 nan 0.000 0.449 70 T N -0.325 114.421 114.554 0.320 0.000 3.044 70 T HA 0.030 4.408 4.350 0.046 0.000 0.255 70 T C 0.901 175.962 174.700 0.602 0.000 1.073 70 T CA 0.373 62.752 62.100 0.465 0.000 1.125 70 T CB 0.060 69.244 68.868 0.525 0.000 0.908 70 T HN 0.086 nan 8.240 nan 0.000 0.480 71 F N 1.674 121.894 119.950 0.449 0.000 2.515 71 F HA 0.306 4.860 4.527 0.045 0.000 0.267 71 F C 2.071 178.029 175.800 0.263 0.000 0.923 71 F CA 0.280 58.531 58.000 0.420 0.000 1.107 71 F CB -0.165 39.110 39.000 0.458 0.000 1.175 71 F HN -0.218 nan 8.300 nan 0.000 0.742 72 E N 0.794 120.921 120.200 -0.122 0.000 2.049 72 E HA -0.245 4.133 4.350 0.046 0.000 0.198 72 E C 1.730 178.223 176.600 -0.179 0.000 1.007 72 E CA 1.974 58.206 56.400 -0.280 0.000 0.809 72 E CB -0.767 28.957 29.700 0.041 0.000 0.749 72 E HN 0.485 nan 8.360 nan 0.000 0.450 73 D N 0.149 120.518 120.400 -0.052 0.000 2.219 73 D HA -0.076 4.592 4.640 0.046 0.000 0.205 73 D C 2.080 178.301 176.300 -0.132 0.000 0.970 73 D CA 0.424 54.393 54.000 -0.051 0.000 0.851 73 D CB -0.007 40.807 40.800 0.024 0.000 0.943 73 D HN 0.011 nan 8.370 nan 0.000 0.488 74 V N -0.044 119.755 119.914 -0.192 0.000 2.346 74 V HA -0.110 4.038 4.120 0.046 0.000 0.244 74 V C 0.884 176.628 176.094 -0.583 0.000 1.037 74 V CA 0.910 62.961 62.300 -0.415 0.000 1.029 74 V CB -0.329 31.212 31.823 -0.471 0.000 0.663 74 V HN 0.059 nan 8.190 nan 0.000 0.454 75 F N 1.180 120.954 119.950 -0.295 0.000 2.660 75 F HA 0.229 4.784 4.527 0.047 0.000 0.342 75 F C 1.415 177.078 175.800 -0.228 0.000 1.195 75 F CA 0.105 57.952 58.000 -0.256 0.000 1.300 75 F CB -0.150 38.640 39.000 -0.350 0.000 1.616 75 F HN 0.106 nan 8.300 nan 0.000 0.592 76 S N -2.934 112.708 115.700 -0.096 0.000 2.559 76 S HA 0.136 4.634 4.470 0.046 0.000 0.226 76 S C 0.069 174.648 174.600 -0.035 0.000 1.000 76 S CA -0.619 57.541 58.200 -0.066 0.000 0.948 76 S CB -0.435 62.717 63.200 -0.081 0.000 0.870 76 S HN 0.267 nan 8.310 nan 0.000 0.497 77 D N 3.961 124.343 120.400 -0.030 0.000 2.443 77 D HA 0.198 4.866 4.640 0.046 0.000 0.239 77 D C -1.525 174.776 176.300 0.002 0.000 1.136 77 D CA -1.104 52.885 54.000 -0.019 0.000 0.879 77 D CB 0.630 41.417 40.800 -0.021 0.000 1.195 77 D HN 0.023 nan 8.370 nan 0.000 0.443 78 P HA -0.273 nan 4.420 nan 0.000 0.218 78 P C 1.300 178.609 177.300 0.015 0.000 1.154 78 P CA 1.490 64.594 63.100 0.006 0.000 0.872 78 P CB -0.002 31.698 31.700 0.001 0.000 0.790 79 S N -1.267 114.440 115.700 0.011 0.000 2.442 79 S HA -0.092 4.406 4.470 0.046 0.000 0.236 79 S C 1.699 176.317 174.600 0.030 0.000 1.007 79 S CA 0.980 59.188 58.200 0.013 0.000 0.965 79 S CB -1.322 61.878 63.200 -0.000 0.000 0.773 79 S HN 0.109 nan 8.310 nan 0.000 0.504 80 L N -0.157 121.096 121.223 0.050 0.000 2.592 80 L HA 0.305 4.673 4.340 0.046 0.000 0.227 80 L C 2.641 179.574 176.870 0.105 0.000 1.127 80 L CA -0.077 54.821 54.840 0.095 0.000 0.884 80 L CB -0.349 41.803 42.059 0.155 0.000 1.065 80 L HN 0.228 nan 8.230 nan 0.000 0.457 81 R N 1.358 121.898 120.500 0.066 0.000 2.162 81 R HA -0.200 4.168 4.340 0.046 0.000 0.245 81 R C 1.095 177.443 176.300 0.080 0.000 1.129 81 R CA 2.161 58.296 56.100 0.058 0.000 0.940 81 R CB -0.078 30.244 30.300 0.038 0.000 0.875 81 R HN 0.427 nan 8.270 nan 0.000 0.437 82 N N -0.562 118.186 118.700 0.080 0.000 2.275 82 N HA 0.089 4.856 4.740 0.046 0.000 0.236 82 N C -1.090 174.487 175.510 0.110 0.000 1.154 82 N CA -0.008 53.096 53.050 0.090 0.000 0.866 82 N CB 1.403 39.929 38.487 0.065 0.000 1.093 82 N HN -0.052 nan 8.380 nan 0.000 0.515 83 V N 4.021 124.016 119.914 0.136 0.000 2.408 83 V HA 0.198 4.346 4.120 0.046 0.000 0.267 83 V C -1.861 174.352 176.094 0.197 0.000 1.047 83 V CA -1.389 60.985 62.300 0.123 0.000 0.937 83 V CB 0.920 32.780 31.823 0.061 0.000 0.999 83 V HN 0.049 nan 8.190 nan 0.000 0.472 84 P HA 0.054 nan 4.420 nan 0.000 0.268 84 P C -1.079 176.225 177.300 0.006 0.000 1.205 84 P CA -0.168 62.988 63.100 0.095 0.000 0.771 84 P CB 0.552 32.251 31.700 -0.000 0.000 0.858 85 W N 1.549 122.700 121.300 -0.248 0.000 2.632 85 W HA 0.300 4.986 4.660 0.043 0.000 0.328 85 W C 0.305 176.494 176.519 -0.550 0.000 1.044 85 W CA 0.049 57.211 57.345 -0.305 0.000 1.225 85 W CB 0.931 30.247 29.460 -0.242 0.000 1.396 85 W HN 0.329 nan 8.180 nan 0.000 0.499 86 H N 2.806 121.881 119.070 0.009 0.000 2.587 86 H HA 0.545 5.129 4.556 0.046 0.000 0.325 86 H C -0.492 174.755 175.328 -0.135 0.000 1.012 86 H CA -0.542 55.470 56.048 -0.060 0.000 1.213 86 H CB 1.178 30.901 29.762 -0.064 0.000 1.431 86 H HN 0.068 nan 8.280 nan 0.000 0.492 87 V N 4.821 124.591 119.914 -0.241 0.000 2.769 87 V HA 0.442 4.590 4.120 0.046 0.000 0.312 87 V C -0.081 175.516 176.094 -0.828 0.000 1.058 87 V CA -0.887 61.082 62.300 -0.551 0.000 0.952 87 V CB 1.975 33.197 31.823 -1.003 0.000 1.019 87 V HN 0.523 nan 8.190 nan 0.000 0.445 88 L N 1.107 121.921 121.223 -0.682 0.000 2.359 88 L HA 1.087 5.455 4.340 0.046 0.000 0.256 88 L C -0.300 176.390 176.870 -0.300 0.000 1.026 88 L CA -0.938 53.575 54.840 -0.545 0.000 0.828 88 L CB 1.529 43.488 42.059 -0.166 0.000 1.406 88 L HN 0.717 nan 8.230 nan 0.000 0.413 89 A N -0.354 122.482 122.820 0.027 0.000 2.282 89 A HA 0.948 5.296 4.320 0.046 0.000 0.319 89 A C 0.162 177.705 177.584 -0.068 0.000 1.121 89 A CA 0.079 52.157 52.037 0.069 0.000 0.836 89 A CB 0.727 19.832 19.000 0.175 0.000 1.146 89 A HN 1.233 nan 8.150 nan 0.000 0.494 90 G N -0.516 108.122 108.800 -0.269 0.000 2.932 90 G HA2 0.417 4.405 3.960 0.046 0.000 0.283 90 G HA3 0.417 4.405 3.960 0.046 0.000 0.283 90 G C 0.559 175.334 174.900 -0.208 0.000 1.336 90 G CA 0.007 44.674 45.100 -0.721 0.000 1.056 90 G HN 0.752 nan 8.290 nan 0.000 0.522 91 N N -0.445 118.195 118.700 -0.099 0.000 2.120 91 N HA -0.195 4.573 4.740 0.046 0.000 0.188 91 N C 1.376 176.904 175.510 0.030 0.000 1.024 91 N CA 1.581 54.687 53.050 0.094 0.000 0.852 91 N CB -0.611 38.011 38.487 0.226 0.000 1.003 91 N HN 0.583 nan 8.380 nan 0.000 0.424 92 H N 1.055 120.195 119.070 0.117 0.000 2.421 92 H HA -0.020 4.565 4.556 0.048 0.000 0.298 92 H C 1.102 176.430 175.328 0.000 0.000 1.087 92 H CA 1.174 57.280 56.048 0.097 0.000 1.330 92 H CB -0.016 29.789 29.762 0.072 0.000 1.388 92 H HN 0.378 nan 8.280 nan 0.000 0.526 93 D N 0.159 120.568 120.400 0.016 0.000 2.144 93 D HA -0.129 4.539 4.640 0.046 0.000 0.199 93 D C 1.832 178.091 176.300 -0.070 0.000 0.984 93 D CA 0.876 54.850 54.000 -0.044 0.000 0.834 93 D CB -0.195 40.556 40.800 -0.081 0.000 0.955 93 D HN 0.515 nan 8.370 nan 0.000 0.465 94 H N 0.228 119.312 119.070 0.022 0.000 2.546 94 H HA 0.089 4.672 4.556 0.046 0.000 0.277 94 H C 2.173 177.516 175.328 0.026 0.000 1.004 94 H CA 0.196 56.262 56.048 0.029 0.000 1.231 94 H CB 0.330 30.112 29.762 0.033 0.000 1.382 94 H HN 0.174 nan 8.280 nan 0.000 0.580 95 L N -0.350 120.943 121.223 0.117 0.000 2.313 95 L HA 0.018 4.386 4.340 0.046 0.000 0.214 95 L C 1.686 178.579 176.870 0.038 0.000 1.119 95 L CA 0.448 55.340 54.840 0.086 0.000 0.809 95 L CB 0.015 42.140 42.059 0.110 0.000 0.933 95 L HN 0.156 nan 8.230 nan 0.000 0.449 96 G N -1.379 107.420 108.800 -0.002 0.000 2.940 96 G HA2 0.055 4.043 3.960 0.046 0.000 0.164 96 G HA3 0.055 4.043 3.960 0.046 0.000 0.164 96 G C -0.600 174.262 174.900 -0.065 0.000 1.326 96 G CA -0.429 44.626 45.100 -0.076 0.000 1.020 96 G HN -0.026 nan 8.290 nan 0.000 0.586 97 N N 0.332 118.976 118.700 -0.094 0.000 2.558 97 N HA 0.209 4.977 4.740 0.046 0.000 0.233 97 N C 1.210 176.677 175.510 -0.071 0.000 1.038 97 N CA -0.309 52.704 53.050 -0.061 0.000 0.934 97 N CB 1.358 39.821 38.487 -0.040 0.000 1.175 97 N HN 0.024 nan 8.380 nan 0.000 0.512 98 V N 2.201 122.046 119.914 -0.114 0.000 2.548 98 V HA -0.140 4.008 4.120 0.046 0.000 0.249 98 V C 2.275 178.272 176.094 -0.162 0.000 1.055 98 V CA 1.493 63.695 62.300 -0.163 0.000 1.065 98 V CB -0.493 31.119 31.823 -0.352 0.000 0.681 98 V HN 0.658 nan 8.190 nan 0.000 0.462 99 S N 0.082 115.712 115.700 -0.116 0.000 2.400 99 S HA -0.200 4.298 4.470 0.046 0.000 0.232 99 S C 2.114 176.663 174.600 -0.085 0.000 1.025 99 S CA 1.582 59.712 58.200 -0.118 0.000 0.993 99 S CB -0.241 62.919 63.200 -0.068 0.000 0.808 99 S HN 0.624 nan 8.310 nan 0.000 0.478 100 A N 0.812 123.615 122.820 -0.028 0.000 1.898 100 A HA -0.098 4.250 4.320 0.046 0.000 0.216 100 A C 2.146 179.807 177.584 0.129 0.000 1.181 100 A CA 1.453 53.515 52.037 0.043 0.000 0.620 100 A CB -0.661 18.381 19.000 0.070 0.000 0.819 100 A HN 0.697 nan 8.150 nan 0.000 0.442 101 Q N -0.747 119.167 119.800 0.189 0.000 2.167 101 Q HA -0.049 4.319 4.340 0.046 0.000 0.202 101 Q C 1.979 178.157 176.000 0.297 0.000 0.970 101 Q CA 1.208 57.280 55.803 0.448 0.000 0.855 101 Q CB -0.237 28.891 28.738 0.650 0.000 0.911 101 Q HN 0.738 nan 8.270 nan 0.000 0.438 102 I N 0.519 120.967 120.570 -0.204 0.000 2.233 102 I HA -0.223 3.975 4.170 0.046 0.000 0.243 102 I C 2.344 178.434 176.117 -0.045 0.000 1.093 102 I CA 0.898 62.004 61.300 -0.324 0.000 1.380 102 I CB -0.266 37.456 38.000 -0.462 0.000 1.067 102 I HN 0.115 nan 8.210 nan 0.000 0.413 103 A N -0.253 122.536 122.820 -0.050 0.000 2.019 103 A HA -0.274 4.074 4.320 0.046 0.000 0.219 103 A C 2.205 179.756 177.584 -0.056 0.000 1.164 103 A CA 1.182 53.190 52.037 -0.048 0.000 0.644 103 A CB -0.950 18.018 19.000 -0.053 0.000 0.805 103 A HN 0.547 nan 8.150 nan 0.000 0.449 104 Y N 1.432 121.586 120.300 -0.244 0.000 2.483 104 Y HA -0.137 4.441 4.550 0.047 0.000 0.291 104 Y C 2.370 178.133 175.900 -0.228 0.000 1.143 104 Y CA 0.993 58.786 58.100 -0.512 0.000 1.289 104 Y CB -0.351 37.363 38.460 -1.243 0.000 0.983 104 Y HN 0.325 nan 8.280 nan 0.000 0.556 105 S N -0.100 115.637 115.700 0.061 0.000 2.419 105 S HA -0.171 4.327 4.470 0.046 0.000 0.233 105 S C 1.713 176.269 174.600 -0.073 0.000 1.016 105 S CA 1.440 59.721 58.200 0.137 0.000 0.974 105 S CB -0.169 63.141 63.200 0.183 0.000 0.786 105 S HN 0.509 nan 8.310 nan 0.000 0.492 106 K N 0.336 120.656 120.400 -0.134 0.000 2.400 106 K HA 0.235 4.583 4.320 0.046 0.000 0.194 106 K C 1.502 177.983 176.600 -0.199 0.000 1.033 106 K CA 0.447 56.654 56.287 -0.134 0.000 1.021 106 K CB 0.007 32.445 32.500 -0.103 0.000 0.808 106 K HN 0.377 nan 8.250 nan 0.000 0.505 107 I N -0.272 120.085 120.570 -0.355 0.000 2.556 107 I HA -0.070 4.128 4.170 0.046 0.000 0.251 107 I C 1.071 176.927 176.117 -0.435 0.000 1.105 107 I CA 0.286 61.341 61.300 -0.407 0.000 1.436 107 I CB 0.361 38.047 38.000 -0.524 0.000 1.139 107 I HN -0.118 nan 8.210 nan 0.000 0.438 108 S N 0.753 116.060 115.700 -0.656 0.000 2.433 108 S HA 0.409 4.907 4.470 0.046 0.000 0.310 108 S C 0.933 175.461 174.600 -0.120 0.000 1.097 108 S CA -0.138 57.842 58.200 -0.367 0.000 1.103 108 S CB 1.455 64.396 63.200 -0.432 0.000 0.992 108 S HN 0.202 nan 8.310 nan 0.000 0.469 109 K N 4.788 125.167 120.400 -0.034 0.000 2.044 109 K HA -0.171 4.177 4.320 0.046 0.000 0.210 109 K C 1.909 178.562 176.600 0.088 0.000 1.049 109 K CA 2.143 58.442 56.287 0.020 0.000 0.927 109 K CB -1.072 31.442 32.500 0.024 0.000 0.713 109 K HN 0.926 nan 8.250 nan 0.000 0.443 110 R N -1.450 119.142 120.500 0.153 0.000 2.280 110 R HA -0.038 4.329 4.340 0.046 0.000 0.207 110 R C 0.942 177.424 176.300 0.303 0.000 1.043 110 R CA 0.206 56.446 56.100 0.234 0.000 1.006 110 R CB -0.154 30.328 30.300 0.304 0.000 0.885 110 R HN 0.626 nan 8.270 nan 0.000 0.467 111 W N 3.042 124.388 121.300 0.077 0.000 2.387 111 W HA 0.274 4.961 4.660 0.044 0.000 0.310 111 W C -1.353 175.202 176.519 0.059 0.000 1.181 111 W CA -0.471 56.917 57.345 0.073 0.000 1.333 111 W CB 0.561 30.069 29.460 0.080 0.000 1.286 111 W HN 0.115 nan 8.180 nan 0.000 0.455 112 N N 6.719 125.347 118.700 -0.121 0.000 2.443 112 N HA 0.257 5.025 4.740 0.046 0.000 0.269 112 N C -1.620 173.847 175.510 -0.072 0.000 0.985 112 N CA -0.420 52.603 53.050 -0.046 0.000 0.921 112 N CB 1.682 40.160 38.487 -0.015 0.000 1.195 112 N HN 0.281 nan 8.380 nan 0.000 0.492 113 F N 4.978 124.825 119.950 -0.172 0.000 3.256 113 F HA 0.298 4.853 4.527 0.047 0.000 0.406 113 F C -2.194 173.508 175.800 -0.164 0.000 1.157 113 F CA -2.083 55.833 58.000 -0.139 0.000 1.278 113 F CB 0.996 40.019 39.000 0.039 0.000 2.424 113 F HN 0.262 nan 8.300 nan 0.000 0.675 114 P HA 0.015 nan 4.420 nan 0.000 0.221 114 P C -0.021 177.174 177.300 -0.175 0.000 1.150 114 P CA 1.175 64.141 63.100 -0.222 0.000 0.800 114 P CB 0.636 32.120 31.700 -0.361 0.000 0.787 115 S N -4.143 111.507 115.700 -0.084 0.000 2.636 115 S HA 0.392 4.890 4.470 0.046 0.000 0.266 115 S C -2.694 172.005 174.600 0.165 0.000 1.147 115 S CA -1.173 56.978 58.200 -0.081 0.000 0.815 115 S CB 1.151 64.235 63.200 -0.193 0.000 1.119 115 S HN -0.297 nan 8.310 nan 0.000 0.470 116 P HA 0.025 nan 4.420 nan 0.000 0.216 116 P C -0.165 177.359 177.300 0.373 0.000 1.153 116 P CA 1.682 64.939 63.100 0.261 0.000 0.858 116 P CB -0.312 31.484 31.700 0.159 0.000 0.789 117 Y N -2.592 117.779 120.300 0.117 0.000 2.492 117 Y HA 0.678 5.256 4.550 0.046 0.000 0.346 117 Y C -0.605 175.224 175.900 -0.119 0.000 0.997 117 Y CA -2.121 55.944 58.100 -0.058 0.000 1.025 117 Y CB 0.709 39.037 38.460 -0.219 0.000 1.263 117 Y HN 0.003 nan 8.280 nan 0.000 0.454 118 Y N -0.166 120.173 120.300 0.065 0.000 2.750 118 Y HA 0.671 5.249 4.550 0.046 0.000 0.335 118 Y C -1.560 174.586 175.900 0.410 0.000 1.252 118 Y CA -1.983 56.185 58.100 0.112 0.000 1.064 118 Y CB 1.394 39.861 38.460 0.012 0.000 1.321 118 Y HN 0.908 nan 8.280 nan 0.000 0.451 119 R N 1.962 122.777 120.500 0.525 0.000 2.460 119 R HA 0.762 5.130 4.340 0.046 0.000 0.303 119 R C -1.911 174.356 176.300 -0.055 0.000 0.968 119 R CA -0.663 55.527 56.100 0.150 0.000 0.889 119 R CB 1.161 31.572 30.300 0.185 0.000 1.123 119 R HN 0.905 nan 8.270 nan 0.000 0.455 120 L N 3.695 124.718 121.223 -0.335 0.000 2.346 120 L HA 0.589 4.957 4.340 0.046 0.000 0.274 120 L C -0.294 176.204 176.870 -0.619 0.000 1.007 120 L CA -0.949 53.583 54.840 -0.513 0.000 0.818 120 L CB 2.072 43.781 42.059 -0.583 0.000 1.284 120 L HN 0.585 nan 8.230 nan 0.000 0.424 121 R N 1.923 121.962 120.500 -0.769 0.000 2.513 121 R HA 0.677 5.045 4.340 0.046 0.000 0.301 121 R C -1.745 174.111 176.300 -0.740 0.000 0.968 121 R CA -0.269 55.501 56.100 -0.549 0.000 0.872 121 R CB 1.412 31.527 30.300 -0.309 0.000 1.177 121 R HN 0.294 nan 8.270 nan 0.000 0.444 122 F N 1.635 121.524 119.950 -0.102 0.000 2.565 122 F HA 0.493 5.049 4.527 0.047 0.000 0.313 122 F C 0.062 175.864 175.800 0.003 0.000 1.091 122 F CA -0.869 57.104 58.000 -0.045 0.000 0.915 122 F CB 2.117 41.109 39.000 -0.013 0.000 1.208 122 F HN 0.033 nan 8.300 nan 0.000 0.453 123 K N 3.677 124.201 120.400 0.207 0.000 2.367 123 K HA 0.461 4.809 4.320 0.046 0.000 0.263 123 K C -0.528 176.155 176.600 0.138 0.000 1.000 123 K CA -0.469 55.900 56.287 0.135 0.000 0.891 123 K CB 1.237 33.786 32.500 0.082 0.000 1.117 123 K HN 0.619 nan 8.250 nan 0.000 0.443 124 I N 5.944 126.589 120.570 0.126 0.000 2.828 124 I HA -0.071 4.127 4.170 0.046 0.000 0.292 124 I C -1.929 174.230 176.117 0.070 0.000 1.206 124 I CA -1.352 60.002 61.300 0.090 0.000 1.420 124 I CB 0.005 38.053 38.000 0.080 0.000 1.368 124 I HN 0.232 nan 8.210 nan 0.000 0.556 125 P HA -0.064 nan 4.420 nan 0.000 0.263 125 P C -0.227 177.095 177.300 0.036 0.000 1.175 125 P CA 0.090 63.218 63.100 0.047 0.000 0.761 125 P CB 0.338 32.062 31.700 0.039 0.000 0.794 126 R N -0.832 119.688 120.500 0.033 0.000 3.525 126 R HA -0.136 4.232 4.340 0.046 0.000 0.276 126 R C 0.192 176.509 176.300 0.029 0.000 1.116 126 R CA 1.250 57.366 56.100 0.027 0.000 0.745 126 R CB -2.770 27.542 30.300 0.020 0.000 1.185 126 R HN 0.762 nan 8.270 nan 0.000 0.454 127 S N -1.051 114.671 115.700 0.036 0.000 2.643 127 S HA 0.532 5.030 4.470 0.046 0.000 0.270 127 S C 0.215 174.841 174.600 0.043 0.000 1.166 127 S CA -0.285 57.938 58.200 0.039 0.000 0.815 127 S CB 1.490 64.719 63.200 0.048 0.000 1.139 127 S HN 0.144 nan 8.310 nan 0.000 0.472 128 N N 0.404 119.130 118.700 0.042 0.000 2.177 128 N HA 0.147 4.915 4.740 0.046 0.000 0.218 128 N C 0.060 175.600 175.510 0.050 0.000 1.182 128 N CA 0.049 53.123 53.050 0.040 0.000 0.882 128 N CB 0.421 38.924 38.487 0.027 0.000 1.052 128 N HN 0.615 nan 8.380 nan 0.000 0.519 129 V N 1.451 121.407 119.914 0.071 0.000 2.530 129 V HA 0.587 4.735 4.120 0.046 0.000 0.282 129 V C 0.062 176.235 176.094 0.131 0.000 1.048 129 V CA -0.410 61.949 62.300 0.098 0.000 0.997 129 V CB 0.853 32.761 31.823 0.142 0.000 0.987 129 V HN 0.475 nan 8.190 nan 0.000 0.477 130 S N 5.726 121.504 115.700 0.131 0.000 2.664 130 S HA 0.892 5.390 4.470 0.046 0.000 0.304 130 S C -0.822 173.907 174.600 0.215 0.000 1.099 130 S CA -0.763 57.524 58.200 0.145 0.000 1.003 130 S CB 1.936 65.185 63.200 0.083 0.000 1.092 130 S HN 0.925 nan 8.310 nan 0.000 0.525 131 V N 0.510 120.551 119.914 0.212 0.000 2.789 131 V HA 0.859 5.007 4.120 0.046 0.000 0.311 131 V C -0.245 175.933 176.094 0.140 0.000 1.073 131 V CA -0.634 61.809 62.300 0.238 0.000 0.921 131 V CB 1.570 33.547 31.823 0.256 0.000 1.009 131 V HN 1.301 nan 8.190 nan 0.000 0.426 132 A N 5.117 127.973 122.820 0.060 0.000 2.371 132 A HA 0.950 5.298 4.320 0.046 0.000 0.311 132 A C -1.051 176.390 177.584 -0.238 0.000 1.068 132 A CA -0.509 51.424 52.037 -0.173 0.000 0.744 132 A CB 1.113 19.985 19.000 -0.214 0.000 1.239 132 A HN 0.757 nan 8.150 nan 0.000 0.435 133 I N 1.855 122.175 120.570 -0.417 0.000 2.447 133 I HA 0.342 4.540 4.170 0.046 0.000 0.287 133 I C -1.466 174.342 176.117 -0.515 0.000 1.023 133 I CA -0.225 60.892 61.300 -0.306 0.000 1.083 133 I CB 1.748 39.652 38.000 -0.160 0.000 1.245 133 I HN 0.554 nan 8.210 nan 0.000 0.434 134 F N 6.227 126.177 119.950 -0.000 0.000 2.334 134 F HA 0.416 4.971 4.527 0.046 0.000 0.367 134 F C 0.279 176.089 175.800 0.016 0.000 1.115 134 F CA -0.642 57.385 58.000 0.045 0.000 1.116 134 F CB 0.907 39.930 39.000 0.039 0.000 1.230 134 F HN 0.215 nan 8.300 nan 0.000 0.484 135 M N 5.906 125.471 119.600 -0.058 0.000 2.108 135 M HA 0.346 4.854 4.480 0.046 0.000 0.347 135 M C -0.486 175.811 176.300 -0.005 0.000 1.326 135 M CA 0.024 55.191 55.300 -0.221 0.000 1.126 135 M CB 0.379 32.475 32.600 -0.841 0.000 1.606 135 M HN 0.468 nan 8.290 nan 0.000 0.462 136 L N 1.663 122.962 121.223 0.126 0.000 2.332 136 L HA 0.541 4.909 4.340 0.046 0.000 0.269 136 L C 0.393 177.362 176.870 0.165 0.000 1.016 136 L CA -0.813 54.143 54.840 0.194 0.000 0.809 136 L CB 1.338 43.523 42.059 0.210 0.000 1.280 136 L HN 0.491 nan 8.230 nan 0.000 0.447 137 D N 0.271 120.785 120.400 0.189 0.000 2.477 137 D HA 0.102 4.770 4.640 0.046 0.000 0.239 137 D C 0.956 177.297 176.300 0.067 0.000 1.102 137 D CA -0.229 53.880 54.000 0.181 0.000 0.901 137 D CB 1.394 42.374 40.800 0.300 0.000 1.026 137 D HN 0.690 nan 8.370 nan 0.000 0.515 138 T N -0.442 114.104 114.554 -0.013 0.000 3.035 138 T HA -0.066 4.312 4.350 0.046 0.000 0.268 138 T C 1.873 176.526 174.700 -0.078 0.000 1.109 138 T CA 0.514 62.584 62.100 -0.050 0.000 1.119 138 T CB 0.100 68.910 68.868 -0.097 0.000 0.900 138 T HN 0.147 nan 8.240 nan 0.000 0.503 139 V N 2.876 122.672 119.914 -0.197 0.000 2.283 139 V HA -0.121 4.026 4.120 0.046 0.000 0.243 139 V C 3.239 179.251 176.094 -0.137 0.000 1.039 139 V CA 2.121 64.322 62.300 -0.166 0.000 1.016 139 V CB -1.250 30.334 31.823 -0.400 0.000 0.650 139 V HN 0.771 nan 8.190 nan 0.000 0.449 140 T N -1.060 113.386 114.554 -0.180 0.000 2.915 140 T HA -0.139 4.239 4.350 0.046 0.000 0.269 140 T C 1.820 176.519 174.700 -0.001 0.000 1.071 140 T CA 1.553 63.608 62.100 -0.075 0.000 1.132 140 T CB -0.294 68.583 68.868 0.016 0.000 0.878 140 T HN 0.285 nan 8.240 nan 0.000 0.479 141 L N 0.112 121.341 121.223 0.009 0.000 2.095 141 L HA 0.291 4.659 4.340 0.046 0.000 0.204 141 L C 2.125 179.015 176.870 0.033 0.000 1.080 141 L CA 1.307 56.155 54.840 0.013 0.000 0.759 141 L CB -0.391 41.670 42.059 0.003 0.000 0.914 141 L HN 0.399 nan 8.230 nan 0.000 0.439 142 c N -0.186 118.461 118.600 0.077 0.000 3.097 142 c HA 0.760 5.358 4.570 0.046 0.000 0.335 142 c C 1.046 175.184 174.090 0.080 0.000 1.283 142 c CA -0.114 56.261 56.329 0.077 0.000 1.778 142 c CB -0.846 41.733 42.510 0.114 0.000 2.365 142 c HN 0.771 nan 8.230 nan 0.000 0.627 143 G N 1.473 110.355 108.800 0.136 0.000 2.459 143 G HA2 0.004 3.992 3.960 0.046 0.000 0.685 143 G HA3 0.004 3.992 3.960 0.046 0.000 0.685 143 G C -1.269 173.787 174.900 0.262 0.000 1.303 143 G CA -0.675 44.538 45.100 0.188 0.000 0.907 143 G HN 0.147 nan 8.290 nan 0.000 0.632 144 N N 0.206 119.070 118.700 0.274 0.000 2.414 144 N HA 0.397 5.165 4.740 0.046 0.000 0.256 144 N C 1.872 177.592 175.510 0.348 0.000 1.029 144 N CA 0.359 53.566 53.050 0.261 0.000 0.948 144 N CB 1.467 40.036 38.487 0.137 0.000 1.102 144 N HN 0.899 nan 8.380 nan 0.000 0.496 145 S N 2.537 118.414 115.700 0.295 0.000 2.383 145 S HA -0.162 4.336 4.470 0.046 0.000 0.229 145 S C 0.945 175.702 174.600 0.261 0.000 1.030 145 S CA 1.003 59.333 58.200 0.217 0.000 1.002 145 S CB -0.050 63.197 63.200 0.077 0.000 0.829 145 S HN 0.583 nan 8.310 nan 0.000 0.467 146 D N 1.769 122.270 120.400 0.168 0.000 2.309 146 D HA -0.047 4.621 4.640 0.046 0.000 0.212 146 D C 0.879 177.206 176.300 0.045 0.000 0.968 146 D CA 0.875 54.932 54.000 0.095 0.000 0.882 146 D CB -0.395 40.419 40.800 0.023 0.000 0.918 146 D HN 0.401 nan 8.370 nan 0.000 0.503 147 D N -0.689 119.703 120.400 -0.013 0.000 2.363 147 D HA 0.005 4.673 4.640 0.046 0.000 0.220 147 D C -0.064 175.848 176.300 -0.646 0.000 0.994 147 D CA 0.332 54.117 54.000 -0.357 0.000 0.890 147 D CB 0.145 40.607 40.800 -0.564 0.000 0.906 147 D HN 0.169 nan 8.370 nan 0.000 0.530 148 F N -1.304 118.658 119.950 0.020 0.000 2.563 148 F HA 0.213 4.767 4.527 0.046 0.000 0.316 148 F C 1.313 177.126 175.800 0.022 0.000 1.076 148 F CA -1.052 56.956 58.000 0.013 0.000 0.921 148 F CB 1.502 40.501 39.000 -0.001 0.000 1.209 148 F HN -0.423 nan 8.300 nan 0.000 0.462 149 V N 0.779 120.801 119.914 0.180 0.000 2.490 149 V HA -0.246 3.902 4.120 0.046 0.000 0.250 149 V C 2.058 178.224 176.094 0.120 0.000 1.061 149 V CA 2.361 64.730 62.300 0.114 0.000 1.064 149 V CB -0.763 31.106 31.823 0.077 0.000 0.670 149 V HN 0.913 nan 8.190 nan 0.000 0.461 150 S N -0.799 114.983 115.700 0.135 0.000 2.474 150 S HA -0.204 4.294 4.470 0.046 0.000 0.235 150 S C 1.109 175.775 174.600 0.110 0.000 0.997 150 S CA 0.832 59.087 58.200 0.091 0.000 0.949 150 S CB -0.443 62.782 63.200 0.041 0.000 0.766 150 S HN 0.684 nan 8.310 nan 0.000 0.517 151 Q N 0.328 120.222 119.800 0.158 0.000 2.487 151 Q HA -0.184 4.184 4.340 0.046 0.000 0.279 151 Q C -0.884 175.177 176.000 0.102 0.000 1.228 151 Q CA 0.801 56.709 55.803 0.176 0.000 0.873 151 Q CB -1.552 27.316 28.738 0.217 0.000 1.260 151 Q HN 0.843 nan 8.270 nan 0.000 0.471 152 Q N 0.109 119.911 119.800 0.004 0.000 2.372 152 Q HA 0.506 4.874 4.340 0.046 0.000 0.273 152 Q C -2.568 173.233 176.000 -0.332 0.000 1.078 152 Q CA -2.341 53.353 55.803 -0.181 0.000 0.806 152 Q CB 2.070 30.693 28.738 -0.191 0.000 1.332 152 Q HN -0.078 nan 8.270 nan 0.000 0.435 153 P HA 0.027 nan 4.420 nan 0.000 0.263 153 P C -0.449 176.549 177.300 -0.503 0.000 1.601 153 P CA 0.277 63.161 63.100 -0.361 0.000 1.161 153 P CB 0.341 31.861 31.700 -0.300 0.000 1.730 154 E N 1.749 121.329 120.200 -1.033 0.000 2.208 154 E HA -0.032 4.345 4.350 0.046 0.000 0.193 154 E C 1.012 177.362 176.600 -0.416 0.000 0.988 154 E CA 0.699 56.604 56.400 -0.825 0.000 0.828 154 E CB 0.120 29.128 29.700 -1.153 0.000 0.763 154 E HN 0.447 nan 8.360 nan 0.000 0.478 155 R N 1.181 121.531 120.500 -0.250 0.000 2.725 155 R HA 0.256 4.624 4.340 0.046 0.000 0.254 155 R C -3.155 173.219 176.300 0.123 0.000 1.076 155 R CA -1.439 54.661 56.100 0.001 0.000 0.940 155 R CB -0.434 29.905 30.300 0.065 0.000 1.260 155 R HN -0.150 nan 8.270 nan 0.000 0.466 156 P HA 0.266 nan 4.420 nan 0.000 0.274 156 P C -0.174 177.182 177.300 0.095 0.000 1.231 156 P CA -0.330 62.822 63.100 0.086 0.000 0.790 156 P CB 0.966 32.696 31.700 0.049 0.000 0.951 157 R N 0.597 121.143 120.500 0.077 0.000 2.090 157 R HA 0.018 4.386 4.340 0.046 0.000 0.228 157 R C 1.076 177.402 176.300 0.044 0.000 1.110 157 R CA 0.907 57.041 56.100 0.057 0.000 0.973 157 R CB -0.060 30.262 30.300 0.036 0.000 0.869 157 R HN 0.538 nan 8.270 nan 0.000 0.440 158 N N 0.364 119.088 118.700 0.041 0.000 2.442 158 N HA 0.094 4.862 4.740 0.046 0.000 0.274 158 N C 0.482 176.014 175.510 0.037 0.000 1.002 158 N CA -0.110 52.962 53.050 0.037 0.000 0.910 158 N CB 1.797 40.306 38.487 0.037 0.000 1.244 158 N HN -0.041 nan 8.380 nan 0.000 0.492 159 L N 2.828 124.071 121.223 0.034 0.000 2.046 159 L HA -0.101 4.267 4.340 0.046 0.000 0.208 159 L C 2.476 179.364 176.870 0.030 0.000 1.077 159 L CA 1.583 56.441 54.840 0.030 0.000 0.747 159 L CB -0.272 41.803 42.059 0.026 0.000 0.896 159 L HN 0.637 nan 8.230 nan 0.000 0.432 160 A N -0.122 122.718 122.820 0.033 0.000 1.902 160 A HA -0.169 4.179 4.320 0.046 0.000 0.217 160 A C 2.273 179.885 177.584 0.047 0.000 1.181 160 A CA 1.385 53.444 52.037 0.037 0.000 0.623 160 A CB -0.678 18.343 19.000 0.035 0.000 0.818 160 A HN 0.347 nan 8.150 nan 0.000 0.443 161 L N -0.944 120.310 121.223 0.052 0.000 2.046 161 L HA -0.220 4.148 4.340 0.046 0.000 0.208 161 L C 3.144 180.049 176.870 0.059 0.000 1.077 161 L CA 1.187 56.070 54.840 0.073 0.000 0.747 161 L CB -0.603 41.500 42.059 0.074 0.000 0.896 161 L HN 0.477 nan 8.230 nan 0.000 0.432 162 A N 0.146 122.987 122.820 0.036 0.000 1.877 162 A HA -0.193 4.155 4.320 0.046 0.000 0.216 162 A C 2.338 179.922 177.584 0.000 0.000 1.186 162 A CA 1.354 53.398 52.037 0.012 0.000 0.620 162 A CB -0.452 18.558 19.000 0.016 0.000 0.822 162 A HN 0.334 nan 8.150 nan 0.000 0.443 163 R N -0.897 119.611 120.500 0.014 0.000 2.096 163 R HA -0.079 4.288 4.340 0.046 0.000 0.235 163 R C 2.146 178.460 176.300 0.024 0.000 1.127 163 R CA 1.705 57.813 56.100 0.014 0.000 0.968 163 R CB -0.929 29.384 30.300 0.021 0.000 0.861 163 R HN 0.502 nan 8.270 nan 0.000 0.440 164 T N 1.222 115.801 114.554 0.042 0.000 2.777 164 T HA -0.188 4.190 4.350 0.046 0.000 0.266 164 T C 1.840 176.573 174.700 0.055 0.000 1.040 164 T CA 1.271 63.418 62.100 0.077 0.000 1.141 164 T CB -0.065 68.870 68.868 0.112 0.000 0.868 164 T HN 0.345 nan 8.240 nan 0.000 0.444 165 Q N 0.069 119.821 119.800 -0.080 0.000 2.046 165 Q HA -0.073 4.295 4.340 0.046 0.000 0.200 165 Q C 2.315 178.238 176.000 -0.128 0.000 0.975 165 Q CA 1.037 56.592 55.803 -0.414 0.000 0.836 165 Q CB -0.241 28.117 28.738 -0.632 0.000 0.896 165 Q HN 0.342 nan 8.270 nan 0.000 0.428 166 L N 0.778 121.961 121.223 -0.067 0.000 2.042 166 L HA -0.151 4.217 4.340 0.046 0.000 0.210 166 L C 2.244 179.110 176.870 -0.007 0.000 1.076 166 L CA 2.286 57.105 54.840 -0.034 0.000 0.749 166 L CB -0.916 41.124 42.059 -0.032 0.000 0.893 166 L HN 0.289 nan 8.230 nan 0.000 0.432 167 A N -1.404 121.431 122.820 0.026 0.000 1.908 167 A HA -0.299 4.049 4.320 0.046 0.000 0.218 167 A C 2.156 179.777 177.584 0.062 0.000 1.181 167 A CA 1.786 53.844 52.037 0.036 0.000 0.627 167 A CB -1.500 17.536 19.000 0.060 0.000 0.818 167 A HN 0.753 nan 8.150 nan 0.000 0.445 168 W N 0.632 121.884 121.300 -0.080 0.000 2.358 168 W HA -0.151 4.536 4.660 0.046 0.000 0.303 168 W C 1.740 178.185 176.519 -0.124 0.000 1.208 168 W CA 1.841 59.156 57.345 -0.051 0.000 1.274 168 W CB -0.225 29.249 29.460 0.024 0.000 1.138 168 W HN 0.296 nan 8.180 nan 0.000 0.515 169 I N 0.741 121.255 120.570 -0.093 0.000 2.179 169 I HA -0.342 3.856 4.170 0.046 0.000 0.242 169 I C 2.535 178.373 176.117 -0.465 0.000 1.088 169 I CA 1.812 62.882 61.300 -0.382 0.000 1.357 169 I CB -0.719 37.193 38.000 -0.147 0.000 1.051 169 I HN -0.055 nan 8.210 nan 0.000 0.409 170 K N 1.098 121.336 120.400 -0.271 0.000 2.009 170 K HA -0.270 4.078 4.320 0.046 0.000 0.210 170 K C 2.235 178.629 176.600 -0.344 0.000 1.049 170 K CA 1.807 57.949 56.287 -0.242 0.000 0.929 170 K CB -0.096 32.340 32.500 -0.106 0.000 0.714 170 K HN 0.112 nan 8.250 nan 0.000 0.440 171 K N 0.115 120.339 120.400 -0.293 0.000 2.002 171 K HA -0.202 4.146 4.320 0.046 0.000 0.209 171 K C 2.185 178.546 176.600 -0.398 0.000 1.048 171 K CA 1.510 57.634 56.287 -0.273 0.000 0.930 171 K CB 0.053 32.448 32.500 -0.175 0.000 0.714 171 K HN 0.100 nan 8.250 nan 0.000 0.438 172 Q N 0.707 120.145 119.800 -0.603 0.000 2.050 172 Q HA -0.134 4.234 4.340 0.046 0.000 0.202 172 Q C 2.299 177.887 176.000 -0.686 0.000 0.980 172 Q CA 1.336 56.728 55.803 -0.685 0.000 0.840 172 Q CB -0.277 27.765 28.738 -1.159 0.000 0.898 172 Q HN 0.415 nan 8.270 nan 0.000 0.424 173 L N 0.051 120.763 121.223 -0.853 0.000 2.191 173 L HA -0.134 4.234 4.340 0.046 0.000 0.212 173 L C 2.341 178.749 176.870 -0.770 0.000 1.103 173 L CA 0.878 55.260 54.840 -0.764 0.000 0.769 173 L CB -0.530 41.115 42.059 -0.690 0.000 0.908 173 L HN 0.125 nan 8.230 nan 0.000 0.438 174 A N -0.119 122.202 122.820 -0.833 0.000 1.929 174 A HA -0.016 4.332 4.320 0.046 0.000 0.216 174 A C 2.412 179.859 177.584 -0.229 0.000 1.176 174 A CA 1.410 53.102 52.037 -0.576 0.000 0.628 174 A CB -0.409 18.390 19.000 -0.336 0.000 0.816 174 A HN 0.364 nan 8.150 nan 0.000 0.444 175 A N -0.427 122.262 122.820 -0.218 0.000 2.123 175 A HA 0.567 4.915 4.320 0.046 0.000 0.214 175 A C 1.418 178.963 177.584 -0.064 0.000 1.152 175 A CA 0.681 52.651 52.037 -0.111 0.000 0.728 175 A CB -0.837 18.103 19.000 -0.099 0.000 0.814 175 A HN 1.042 nan 8.150 nan 0.000 0.464 176 A N -0.431 122.345 122.820 -0.073 0.000 2.566 176 A HA 0.432 4.780 4.320 0.046 0.000 0.245 176 A C 1.028 178.627 177.584 0.025 0.000 1.056 176 A CA 0.908 52.964 52.037 0.032 0.000 0.757 176 A CB -0.101 18.958 19.000 0.098 0.000 0.979 176 A HN 0.840 nan 8.150 nan 0.000 0.508 177 K N 2.322 122.742 120.400 0.033 0.000 2.438 177 K HA 0.328 4.675 4.320 0.046 0.000 0.206 177 K C 0.246 176.858 176.600 0.020 0.000 1.081 177 K CA 0.531 56.829 56.287 0.019 0.000 1.053 177 K CB -0.055 32.450 32.500 0.009 0.000 0.908 177 K HN 0.817 nan 8.250 nan 0.000 0.556 178 E N 1.443 121.667 120.200 0.040 0.000 2.438 178 E HA 0.060 4.437 4.350 0.046 0.000 0.261 178 E C 0.246 176.854 176.600 0.012 0.000 1.103 178 E CA 0.168 56.595 56.400 0.044 0.000 0.959 178 E CB 0.761 30.506 29.700 0.075 0.000 0.958 178 E HN 0.304 nan 8.360 nan 0.000 0.447 179 D N 0.650 121.042 120.400 -0.013 0.000 2.219 179 D HA -0.122 4.546 4.640 0.046 0.000 0.205 179 D C -0.179 175.903 176.300 -0.364 0.000 0.970 179 D CA 1.379 55.267 54.000 -0.186 0.000 0.851 179 D CB 0.098 40.784 40.800 -0.189 0.000 0.943 179 D HN 0.355 nan 8.370 nan 0.000 0.488 180 Y N -0.466 119.868 120.300 0.058 0.000 2.406 180 Y HA 0.380 4.958 4.550 0.047 0.000 0.340 180 Y C -0.369 175.583 175.900 0.086 0.000 0.975 180 Y CA -0.857 57.284 58.100 0.069 0.000 1.056 180 Y CB 2.357 40.860 38.460 0.072 0.000 1.210 180 Y HN -0.414 nan 8.280 nan 0.000 0.448 181 V N 5.538 125.601 119.914 0.247 0.000 2.443 181 V HA 0.461 4.609 4.120 0.046 0.000 0.293 181 V C -0.587 175.650 176.094 0.238 0.000 1.021 181 V CA -0.784 61.657 62.300 0.234 0.000 0.848 181 V CB 1.401 33.370 31.823 0.242 0.000 0.998 181 V HN 0.589 nan 8.190 nan 0.000 0.424 182 L N 5.089 126.442 121.223 0.217 0.000 2.334 182 L HA 0.766 5.134 4.340 0.046 0.000 0.276 182 L C -0.671 176.353 176.870 0.257 0.000 1.014 182 L CA -0.954 54.009 54.840 0.206 0.000 0.815 182 L CB 2.191 44.348 42.059 0.163 0.000 1.268 182 L HN 0.308 nan 8.230 nan 0.000 0.428 183 V N 1.625 121.706 119.914 0.278 0.000 2.540 183 V HA 0.785 4.933 4.120 0.046 0.000 0.302 183 V C -0.164 176.062 176.094 0.221 0.000 1.035 183 V CA -0.459 62.049 62.300 0.347 0.000 0.873 183 V CB 1.773 33.845 31.823 0.414 0.000 0.992 183 V HN 0.881 nan 8.190 nan 0.000 0.428 184 A N 3.190 126.096 122.820 0.144 0.000 2.371 184 A HA 1.009 5.357 4.320 0.046 0.000 0.311 184 A C -0.092 177.526 177.584 0.057 0.000 1.068 184 A CA -0.074 51.937 52.037 -0.043 0.000 0.744 184 A CB 1.926 20.907 19.000 -0.031 0.000 1.239 184 A HN 1.270 nan 8.150 nan 0.000 0.435 185 G N -0.566 108.217 108.800 -0.028 0.000 2.704 185 G HA2 0.447 4.434 3.960 0.046 0.000 0.293 185 G HA3 0.447 4.434 3.960 0.046 0.000 0.293 185 G C -0.022 174.951 174.900 0.122 0.000 1.421 185 G CA -0.240 44.956 45.100 0.160 0.000 0.870 185 G HN 0.885 nan 8.290 nan 0.000 0.492 186 H N 0.159 119.221 119.070 -0.012 0.000 2.299 186 H HA 0.081 4.665 4.556 0.045 0.000 0.302 186 H C 0.419 175.802 175.328 0.092 0.000 1.078 186 H CA 1.287 57.321 56.048 -0.022 0.000 1.323 186 H CB -0.193 29.454 29.762 -0.192 0.000 1.381 186 H HN 0.379 nan 8.280 nan 0.000 0.498 187 Y N 1.621 121.905 120.300 -0.028 0.000 2.411 187 Y HA 0.202 4.779 4.550 0.045 0.000 0.333 187 Y C -1.784 174.177 175.900 0.102 0.000 1.186 187 Y CA -3.389 54.620 58.100 -0.153 0.000 1.381 187 Y CB -0.197 38.149 38.460 -0.191 0.000 1.273 187 Y HN 0.269 nan 8.280 nan 0.000 0.546 188 P HA 0.173 nan 4.420 nan 0.000 0.279 188 P C 0.269 177.629 177.300 0.100 0.000 1.252 188 P CA -0.236 63.040 63.100 0.293 0.000 0.811 188 P CB 2.064 33.901 31.700 0.229 0.000 1.035 189 V N 0.320 120.246 119.914 0.020 0.000 2.341 189 V HA 0.045 4.193 4.120 0.046 0.000 0.240 189 V C 0.433 176.113 176.094 -0.690 0.000 1.035 189 V CA 1.172 63.185 62.300 -0.478 0.000 1.033 189 V CB -0.617 30.865 31.823 -0.569 0.000 0.678 189 V HN 0.542 nan 8.190 nan 0.000 0.464 190 W N -0.848 120.336 121.300 -0.195 0.000 2.666 190 W HA 0.674 5.361 4.660 0.045 0.000 0.334 190 W C -0.104 176.377 176.519 -0.064 0.000 1.051 190 W CA -0.291 56.929 57.345 -0.209 0.000 1.224 190 W CB 1.620 30.840 29.460 -0.400 0.000 1.405 190 W HN -0.041 nan 8.180 nan 0.000 0.513 191 S N 2.546 118.384 115.700 0.230 0.000 2.560 191 S HA 0.235 4.733 4.470 0.046 0.000 0.283 191 S C -0.223 174.445 174.600 0.112 0.000 1.141 191 S CA -0.703 57.590 58.200 0.154 0.000 0.902 191 S CB 0.422 63.711 63.200 0.149 0.000 1.104 191 S HN 0.632 nan 8.310 nan 0.000 0.454 192 I N 1.983 122.582 120.570 0.048 0.000 3.883 192 I HA 0.615 4.813 4.170 0.046 0.000 0.326 192 I C 0.893 177.008 176.117 -0.002 0.000 1.283 192 I CA -0.171 61.130 61.300 0.001 0.000 1.161 192 I CB -0.067 37.856 38.000 -0.128 0.000 1.012 192 I HN 0.508 nan 8.210 nan 0.000 0.421 193 A N 1.478 124.316 122.820 0.030 0.000 2.599 193 A HA 0.262 4.610 4.320 0.046 0.000 0.257 193 A C 1.517 179.161 177.584 0.101 0.000 1.641 193 A CA 0.385 52.435 52.037 0.022 0.000 0.842 193 A CB -0.068 18.949 19.000 0.028 0.000 1.599 193 A HN 0.289 nan 8.150 nan 0.000 0.585 194 E N -0.942 119.250 120.200 -0.015 0.000 2.058 194 E HA -0.215 4.163 4.350 0.046 0.000 0.194 194 E C 1.757 178.384 176.600 0.044 0.000 0.997 194 E CA 2.303 58.662 56.400 -0.068 0.000 0.801 194 E CB -0.284 29.251 29.700 -0.274 0.000 0.746 194 E HN 0.682 nan 8.360 nan 0.000 0.450 195 H N -0.798 118.299 119.070 0.045 0.000 2.343 195 H HA 0.184 4.769 4.556 0.048 0.000 0.303 195 H C 1.436 176.623 175.328 -0.235 0.000 1.068 195 H CA 1.239 57.273 56.048 -0.024 0.000 1.359 195 H CB -0.464 29.275 29.762 -0.039 0.000 1.402 195 H HN 0.301 nan 8.280 nan 0.000 0.515 196 G N 0.657 109.442 108.800 -0.024 0.000 2.681 196 G HA2 -0.202 3.786 3.960 0.046 0.000 0.220 196 G HA3 -0.202 3.786 3.960 0.046 0.000 0.220 196 G C -2.551 172.261 174.900 -0.146 0.000 1.353 196 G CA -0.548 44.404 45.100 -0.247 0.000 0.872 196 G HN 0.165 nan 8.290 nan 0.000 0.557 197 P HA 0.344 nan 4.420 nan 0.000 0.268 197 P C 0.050 177.231 177.300 -0.199 0.000 1.205 197 P CA 0.291 63.309 63.100 -0.137 0.000 0.771 197 P CB 0.573 32.233 31.700 -0.067 0.000 0.858 198 T N 2.927 117.345 114.554 -0.227 0.000 2.747 198 T HA 0.043 4.421 4.350 0.046 0.000 0.301 198 T C 1.227 175.799 174.700 -0.213 0.000 0.952 198 T CA -0.057 61.908 62.100 -0.224 0.000 0.983 198 T CB -0.210 68.527 68.868 -0.217 0.000 0.930 198 T HN 0.503 nan 8.240 nan 0.000 0.494 199 H N 2.068 120.992 119.070 -0.244 0.000 2.357 199 H HA -0.201 4.383 4.556 0.046 0.000 0.296 199 H C 2.349 177.561 175.328 -0.194 0.000 1.108 199 H CA 2.198 58.122 56.048 -0.207 0.000 1.273 199 H CB -0.076 29.587 29.762 -0.166 0.000 1.367 199 H HN 0.766 nan 8.280 nan 0.000 0.498 200 c N 0.771 119.331 118.600 -0.066 0.000 2.413 200 c HA -0.106 4.492 4.570 0.046 0.000 0.277 200 c C 3.008 176.995 174.090 -0.172 0.000 1.265 200 c CA 1.006 57.281 56.329 -0.090 0.000 1.752 200 c CB -1.396 41.084 42.510 -0.049 0.000 1.998 200 c HN 0.558 nan 8.230 nan 0.000 0.489 201 L N 0.205 121.304 121.223 -0.206 0.000 2.162 201 L HA -0.005 4.363 4.340 0.046 0.000 0.205 201 L C 2.725 179.388 176.870 -0.345 0.000 1.086 201 L CA 0.785 55.476 54.840 -0.249 0.000 0.778 201 L CB -0.661 41.248 42.059 -0.250 0.000 0.928 201 L HN 0.194 nan 8.230 nan 0.000 0.446 202 V N 0.572 120.219 119.914 -0.445 0.000 2.407 202 V HA -0.294 3.854 4.120 0.046 0.000 0.248 202 V C 2.570 178.454 176.094 -0.349 0.000 1.055 202 V CA 1.973 63.965 62.300 -0.514 0.000 1.049 202 V CB -0.459 30.994 31.823 -0.617 0.000 0.662 202 V HN 0.453 nan 8.190 nan 0.000 0.455 203 K N -0.451 119.720 120.400 -0.381 0.000 2.044 203 K HA -0.121 4.227 4.320 0.046 0.000 0.204 203 K C 2.127 178.618 176.600 -0.181 0.000 1.049 203 K CA 1.303 57.412 56.287 -0.296 0.000 0.945 203 K CB 0.015 32.279 32.500 -0.394 0.000 0.724 203 K HN 0.506 nan 8.250 nan 0.000 0.440 204 Q N -0.207 119.492 119.800 -0.169 0.000 2.324 204 Q HA 0.004 4.372 4.340 0.046 0.000 0.207 204 Q C 1.914 177.849 176.000 -0.109 0.000 0.928 204 Q CA 0.393 56.127 55.803 -0.114 0.000 0.890 204 Q CB 0.238 28.922 28.738 -0.089 0.000 1.001 204 Q HN 0.194 nan 8.270 nan 0.000 0.517 205 L N 0.421 121.556 121.223 -0.145 0.000 2.189 205 L HA 0.006 4.374 4.340 0.046 0.000 0.199 205 L C 1.972 178.766 176.870 -0.127 0.000 1.074 205 L CA 0.895 55.648 54.840 -0.145 0.000 0.783 205 L CB -0.520 41.413 42.059 -0.210 0.000 0.955 205 L HN 0.148 nan 8.230 nan 0.000 0.460 206 L N 0.863 121.994 121.223 -0.154 0.000 2.021 206 L HA -0.156 4.212 4.340 0.046 0.000 0.215 206 L C -0.643 176.223 176.870 -0.007 0.000 1.074 206 L CA 2.372 57.174 54.840 -0.063 0.000 0.760 206 L CB -1.913 40.096 42.059 -0.084 0.000 0.889 206 L HN 0.186 nan 8.230 nan 0.000 0.433 207 P HA -0.169 nan 4.420 nan 0.000 0.216 207 P C 1.941 179.227 177.300 -0.024 0.000 1.150 207 P CA 1.168 64.257 63.100 -0.019 0.000 0.843 207 P CB -0.033 31.646 31.700 -0.035 0.000 0.787 208 L N -1.396 119.819 121.223 -0.014 0.000 2.056 208 L HA -0.091 4.277 4.340 0.046 0.000 0.207 208 L C 2.406 179.314 176.870 0.063 0.000 1.078 208 L CA 1.569 56.435 54.840 0.043 0.000 0.749 208 L CB -1.700 40.373 42.059 0.024 0.000 0.901 208 L HN -0.053 nan 8.230 nan 0.000 0.433 209 L N -1.453 119.784 121.223 0.023 0.000 2.042 209 L HA -0.253 4.115 4.340 0.046 0.000 0.210 209 L C 2.339 179.232 176.870 0.038 0.000 1.076 209 L CA 1.624 56.486 54.840 0.037 0.000 0.749 209 L CB -1.044 41.037 42.059 0.036 0.000 0.893 209 L HN 0.279 nan 8.230 nan 0.000 0.432 210 T N -1.322 113.249 114.554 0.027 0.000 2.668 210 T HA -0.162 4.216 4.350 0.046 0.000 0.262 210 T C 1.915 176.583 174.700 -0.053 0.000 1.045 210 T CA 1.891 63.999 62.100 0.013 0.000 1.152 210 T CB -0.334 68.556 68.868 0.036 0.000 0.864 210 T HN 0.297 nan 8.240 nan 0.000 0.419 211 T N 1.319 115.793 114.554 -0.132 0.000 2.737 211 T HA -0.145 4.233 4.350 0.046 0.000 0.269 211 T C 1.269 175.726 174.700 -0.404 0.000 1.040 211 T CA 1.151 63.072 62.100 -0.299 0.000 1.142 211 T CB -0.336 68.257 68.868 -0.457 0.000 0.861 211 T HN 0.488 nan 8.240 nan 0.000 0.456 212 H N 0.969 120.016 119.070 -0.037 0.000 2.537 212 H HA 0.208 4.792 4.556 0.046 0.000 0.295 212 H C 0.280 175.593 175.328 -0.025 0.000 1.054 212 H CA -0.038 55.983 56.048 -0.044 0.000 1.156 212 H CB 0.143 29.857 29.762 -0.080 0.000 1.468 212 H HN 0.220 nan 8.280 nan 0.000 0.551 213 K N 0.611 121.034 120.400 0.038 0.000 3.490 213 K HA -0.137 4.211 4.320 0.046 0.000 0.273 213 K C -0.101 176.534 176.600 0.057 0.000 0.916 213 K CA 0.116 56.424 56.287 0.035 0.000 0.718 213 K CB -2.116 30.396 32.500 0.021 0.000 1.477 213 K HN 0.109 nan 8.250 nan 0.000 0.452 214 V N 0.961 120.915 119.914 0.066 0.000 2.775 214 V HA -0.010 4.138 4.120 0.046 0.000 0.299 214 V C 2.089 178.228 176.094 0.075 0.000 1.062 214 V CA 0.248 62.602 62.300 0.089 0.000 1.063 214 V CB 1.530 33.410 31.823 0.095 0.000 0.994 214 V HN 0.563 nan 8.190 nan 0.000 0.483 215 T N 2.809 117.432 114.554 0.115 0.000 2.701 215 T HA 0.172 4.550 4.350 0.046 0.000 0.263 215 T C 0.455 175.201 174.700 0.077 0.000 1.040 215 T CA 1.409 63.582 62.100 0.121 0.000 1.147 215 T CB 0.020 69.016 68.868 0.214 0.000 0.865 215 T HN 0.982 nan 8.240 nan 0.000 0.426 216 A N -0.342 122.530 122.820 0.088 0.000 2.608 216 A HA 0.609 4.956 4.320 0.046 0.000 0.292 216 A C -2.159 175.495 177.584 0.117 0.000 1.066 216 A CA -0.839 51.220 52.037 0.036 0.000 0.676 216 A CB 0.792 19.855 19.000 0.106 0.000 1.277 216 A HN 0.240 nan 8.150 nan 0.000 0.413 217 Y N 1.309 121.575 120.300 -0.056 0.000 2.335 217 Y HA 0.686 5.264 4.550 0.047 0.000 0.338 217 Y C -1.382 174.631 175.900 0.188 0.000 0.977 217 Y CA -1.203 56.952 58.100 0.091 0.000 1.114 217 Y CB 1.147 39.700 38.460 0.155 0.000 1.182 217 Y HN 0.549 nan 8.280 nan 0.000 0.463 218 L N 6.921 127.897 121.223 -0.411 0.000 2.317 218 L HA 0.658 5.026 4.340 0.046 0.000 0.281 218 L C -0.309 176.284 176.870 -0.462 0.000 1.024 218 L CA -0.447 54.252 54.840 -0.236 0.000 0.810 218 L CB 1.160 43.206 42.059 -0.022 0.000 1.240 218 L HN 0.929 nan 8.230 nan 0.000 0.427 219 C N -0.177 119.040 119.300 -0.137 0.000 3.314 219 C HA 1.001 5.489 4.460 0.046 0.000 0.344 219 C C 0.271 175.348 174.990 0.145 0.000 1.461 219 C CA 0.133 59.129 59.018 -0.036 0.000 1.249 219 C CB 1.315 29.070 27.740 0.025 0.000 1.632 219 C HN 0.891 nan 8.230 nan 0.000 0.452 220 G N -1.258 107.630 108.800 0.146 0.000 3.359 220 G HA2 0.523 4.511 3.960 0.046 0.000 0.187 220 G HA3 0.523 4.511 3.960 0.046 0.000 0.187 220 G C 0.224 175.223 174.900 0.165 0.000 1.294 220 G CA 1.244 46.478 45.100 0.224 0.000 0.769 220 G HN 1.908 nan 8.290 nan 0.000 0.733 221 H N -0.790 118.224 119.070 -0.093 0.000 4.905 221 H HA -0.168 4.417 4.556 0.049 0.000 0.065 221 H C -0.169 175.259 175.328 0.168 0.000 0.584 221 H CA 1.777 57.778 56.048 -0.077 0.000 0.984 221 H CB -1.229 28.398 29.762 -0.225 0.000 0.446 221 H HN 0.392 nan 8.280 nan 0.000 0.786 222 D N 0.722 121.216 120.400 0.156 0.000 2.277 222 D HA 0.185 4.853 4.640 0.046 0.000 0.249 222 D C -0.207 176.183 176.300 0.150 0.000 1.134 222 D CA -0.059 53.968 54.000 0.045 0.000 0.863 222 D CB 0.209 41.085 40.800 0.127 0.000 1.143 222 D HN 0.576 nan 8.370 nan 0.000 0.458 223 H N 3.071 122.253 119.070 0.187 0.000 3.198 223 H HA 0.213 4.797 4.556 0.046 0.000 0.255 223 H C -0.152 175.287 175.328 0.185 0.000 1.729 223 H CA -0.472 55.714 56.048 0.229 0.000 1.495 223 H CB -0.342 29.565 29.762 0.243 0.000 1.807 223 H HN 0.382 nan 8.280 nan 0.000 0.554 224 N N 0.771 119.657 118.700 0.310 0.000 3.395 224 N HA 0.278 5.046 4.740 0.046 0.000 0.293 224 N C -1.854 173.814 175.510 0.263 0.000 1.489 224 N CA -0.966 52.211 53.050 0.212 0.000 0.871 224 N CB 1.358 39.938 38.487 0.155 0.000 1.649 224 N HN 0.067 nan 8.380 nan 0.000 0.501 225 L N -0.125 121.219 121.223 0.203 0.000 2.341 225 L HA 0.621 4.989 4.340 0.046 0.000 0.278 225 L C -0.853 176.070 176.870 0.088 0.000 1.005 225 L CA -0.493 54.519 54.840 0.287 0.000 0.818 225 L CB 1.690 44.010 42.059 0.435 0.000 1.259 225 L HN 0.528 nan 8.230 nan 0.000 0.418 226 Q N 2.049 121.962 119.800 0.188 0.000 2.418 226 Q HA 0.463 4.830 4.340 0.046 0.000 0.282 226 Q C -1.890 174.255 176.000 0.242 0.000 1.044 226 Q CA -0.864 54.990 55.803 0.084 0.000 0.813 226 Q CB 3.510 32.343 28.738 0.157 0.000 1.428 226 Q HN 0.456 nan 8.270 nan 0.000 0.402 227 Y N 1.532 121.872 120.300 0.066 0.000 2.373 227 Y HA 0.626 5.203 4.550 0.045 0.000 0.336 227 Y C -2.131 173.899 175.900 0.216 0.000 0.979 227 Y CA -0.673 57.568 58.100 0.235 0.000 1.080 227 Y CB 0.988 39.586 38.460 0.231 0.000 1.190 227 Y HN 0.571 nan 8.280 nan 0.000 0.446 228 L N 5.032 125.958 121.223 -0.495 0.000 2.371 228 L HA 0.672 5.040 4.340 0.046 0.000 0.262 228 L C -1.024 175.652 176.870 -0.324 0.000 1.006 228 L CA -0.780 53.928 54.840 -0.220 0.000 0.818 228 L CB 2.415 44.508 42.059 0.056 0.000 1.354 228 L HN 0.642 nan 8.230 nan 0.000 0.415 229 Q N 1.034 120.760 119.800 -0.123 0.000 2.284 229 Q HA 0.369 4.736 4.340 0.046 0.000 0.269 229 Q C -1.879 173.935 176.000 -0.310 0.000 1.026 229 Q CA -0.746 55.016 55.803 -0.070 0.000 0.831 229 Q CB 2.377 31.156 28.738 0.068 0.000 1.322 229 Q HN 0.757 nan 8.270 nan 0.000 0.419 230 D N 1.701 121.885 120.400 -0.361 0.000 2.451 230 D HA -0.000 4.667 4.640 0.046 0.000 0.259 230 D C 1.010 177.129 176.300 -0.302 0.000 1.201 230 D CA -0.283 53.219 54.000 -0.829 0.000 1.028 230 D CB 0.567 41.027 40.800 -0.566 0.000 1.095 230 D HN 0.637 nan 8.370 nan 0.000 0.539 231 E N 0.258 120.358 120.200 -0.167 0.000 2.396 231 E HA -0.255 4.123 4.350 0.046 0.000 0.200 231 E C 0.206 176.806 176.600 0.001 0.000 1.023 231 E CA 1.021 57.412 56.400 -0.016 0.000 0.857 231 E CB -0.803 28.930 29.700 0.056 0.000 0.775 231 E HN 0.609 nan 8.360 nan 0.000 0.525 232 N N 0.099 118.797 118.700 -0.003 0.000 2.336 232 N HA 0.158 4.926 4.740 0.046 0.000 0.189 232 N C 0.858 176.374 175.510 0.010 0.000 1.113 232 N CA 0.394 53.453 53.050 0.014 0.000 0.858 232 N CB 0.798 39.303 38.487 0.029 0.000 0.970 232 N HN 0.373 nan 8.380 nan 0.000 0.471 233 G N 0.927 109.727 108.800 0.000 0.000 2.157 233 G HA2 -0.256 3.732 3.960 0.046 0.000 0.248 233 G HA3 -0.256 3.732 3.960 0.046 0.000 0.248 233 G C -0.087 174.819 174.900 0.009 0.000 0.979 233 G CA -0.220 44.893 45.100 0.021 0.000 0.650 233 G HN 0.254 nan 8.290 nan 0.000 0.529 234 L N 1.977 123.179 121.223 -0.035 0.000 2.410 234 L HA 0.670 5.038 4.340 0.046 0.000 0.273 234 L C 0.870 177.570 176.870 -0.282 0.000 1.152 234 L CA 0.265 55.022 54.840 -0.139 0.000 0.855 234 L CB 0.649 42.621 42.059 -0.144 0.000 1.129 234 L HN 0.462 nan 8.230 nan 0.000 0.463 235 G N 4.311 112.953 108.800 -0.264 0.000 2.389 235 G HA2 0.529 4.517 3.960 0.046 0.000 0.317 235 G HA3 0.529 4.517 3.960 0.046 0.000 0.317 235 G C -1.324 173.275 174.900 -0.503 0.000 1.137 235 G CA -0.420 44.565 45.100 -0.192 0.000 0.870 235 G HN 0.487 nan 8.290 nan 0.000 0.496 236 F N 1.424 121.362 119.950 -0.019 0.000 2.513 236 F HA 0.325 4.879 4.527 0.045 0.000 0.358 236 F C -0.029 175.875 175.800 0.173 0.000 1.118 236 F CA -0.778 57.305 58.000 0.139 0.000 1.037 236 F CB 2.352 41.465 39.000 0.188 0.000 1.276 236 F HN 0.158 nan 8.300 nan 0.000 0.446 237 V N 5.326 125.487 119.914 0.412 0.000 2.334 237 V HA 0.268 4.416 4.120 0.046 0.000 0.267 237 V C -0.200 176.136 176.094 0.404 0.000 1.040 237 V CA -0.529 62.070 62.300 0.499 0.000 0.866 237 V CB 1.365 33.404 31.823 0.360 0.000 1.019 237 V HN 0.595 nan 8.190 nan 0.000 0.468 238 L N 4.819 126.328 121.223 0.477 0.000 2.262 238 L HA 0.584 4.952 4.340 0.046 0.000 0.288 238 L C 0.272 177.411 176.870 0.448 0.000 1.035 238 L CA 0.299 55.373 54.840 0.390 0.000 0.820 238 L CB 1.431 43.698 42.059 0.346 0.000 1.204 238 L HN 0.614 nan 8.230 nan 0.000 0.424 239 S N 3.442 119.369 115.700 0.378 0.000 2.399 239 S HA 0.606 5.104 4.470 0.046 0.000 0.215 239 S C 0.193 175.026 174.600 0.389 0.000 1.456 239 S CA -0.239 58.199 58.200 0.398 0.000 1.199 239 S CB 0.577 63.979 63.200 0.337 0.000 1.063 239 S HN 0.801 nan 8.310 nan 0.000 0.476 240 G N 2.024 111.070 108.800 0.410 0.000 4.716 240 G HA2 0.538 4.526 3.960 0.046 0.000 0.282 240 G HA3 0.538 4.526 3.960 0.046 0.000 0.282 240 G C 0.198 175.388 174.900 0.483 0.000 1.173 240 G CA -0.086 45.293 45.100 0.465 0.000 0.913 240 G HN 0.810 nan 8.290 nan 0.000 0.566 241 A N -0.038 123.036 122.820 0.423 0.000 2.749 241 A HA 0.615 4.963 4.320 0.046 0.000 0.299 241 A C 1.662 179.450 177.584 0.340 0.000 1.105 241 A CA 0.468 52.724 52.037 0.364 0.000 0.987 241 A CB 0.205 19.407 19.000 0.336 0.000 1.180 241 A HN 0.472 nan 8.150 nan 0.000 0.528 242 G N -0.371 108.655 108.800 0.377 0.000 2.712 242 G HA2 -0.050 3.938 3.960 0.046 0.000 0.212 242 G HA3 -0.050 3.938 3.960 0.046 0.000 0.212 242 G C 0.932 175.984 174.900 0.253 0.000 1.142 242 G CA 0.901 46.236 45.100 0.392 0.000 0.789 242 G HN 0.578 nan 8.290 nan 0.000 0.535 243 N N -1.729 117.010 118.700 0.066 0.000 2.200 243 N HA 0.180 4.948 4.740 0.046 0.000 0.233 243 N C -0.829 174.309 175.510 -0.619 0.000 1.236 243 N CA -0.085 52.771 53.050 -0.323 0.000 0.845 243 N CB 0.819 38.989 38.487 -0.528 0.000 1.257 243 N HN 0.111 nan 8.380 nan 0.000 0.472 244 F N 0.615 120.529 119.950 -0.060 0.000 2.629 244 F HA 0.620 5.170 4.527 0.038 0.000 0.316 244 F C -0.255 175.572 175.800 0.046 0.000 1.081 244 F CA -0.778 57.178 58.000 -0.072 0.000 0.954 244 F CB 1.608 40.459 39.000 -0.248 0.000 1.337 244 F HN -0.226 nan 8.300 nan 0.000 0.474 245 M N 1.915 121.683 119.600 0.280 0.000 2.149 245 M HA 0.235 4.743 4.480 0.046 0.000 0.273 245 M C -1.894 174.479 176.300 0.121 0.000 0.972 245 M CA -0.603 54.797 55.300 0.168 0.000 0.984 245 M CB 1.439 34.081 32.600 0.071 0.000 1.699 245 M HN 0.673 nan 8.290 nan 0.000 0.462 246 D N 5.447 125.921 120.400 0.122 0.000 2.391 246 D HA 0.558 5.225 4.640 0.046 0.000 0.245 246 D C -1.812 174.503 176.300 0.026 0.000 1.069 246 D CA -1.346 52.689 54.000 0.059 0.000 0.831 246 D CB 2.487 43.318 40.800 0.051 0.000 1.204 246 D HN 0.242 nan 8.370 nan 0.000 0.503 247 P HA 0.076 nan 4.420 nan 0.000 0.257 247 P C -0.057 177.258 177.300 0.026 0.000 1.325 247 P CA -0.231 62.873 63.100 0.007 0.000 0.850 247 P CB 0.198 31.877 31.700 -0.036 0.000 1.324 248 S N 1.147 116.845 115.700 -0.004 0.000 2.552 248 S HA 0.063 4.561 4.470 0.046 0.000 0.289 248 S C 0.790 175.349 174.600 -0.069 0.000 1.304 248 S CA 0.144 58.318 58.200 -0.044 0.000 1.063 248 S CB -0.028 63.133 63.200 -0.066 0.000 0.848 248 S HN 0.049 nan 8.310 nan 0.000 0.499 249 K N 3.524 123.863 120.400 -0.103 0.000 2.676 249 K HA 0.125 4.473 4.320 0.046 0.000 0.205 249 K C 1.326 177.847 176.600 -0.132 0.000 1.084 249 K CA -0.331 55.865 56.287 -0.152 0.000 1.057 249 K CB 0.333 32.733 32.500 -0.167 0.000 0.791 249 K HN 0.653 nan 8.250 nan 0.000 0.484 250 K N 0.750 121.061 120.400 -0.147 0.000 2.107 250 K HA -0.198 4.149 4.320 0.046 0.000 0.211 250 K C 0.542 176.924 176.600 -0.362 0.000 1.049 250 K CA 1.740 57.869 56.287 -0.263 0.000 0.927 250 K CB -0.045 32.250 32.500 -0.342 0.000 0.714 250 K HN 0.315 nan 8.250 nan 0.000 0.452 251 H N -0.321 118.715 119.070 -0.058 0.000 2.524 251 H HA 0.070 4.654 4.556 0.046 0.000 0.299 251 H C 0.801 176.097 175.328 -0.053 0.000 1.074 251 H CA -0.369 55.656 56.048 -0.039 0.000 1.115 251 H CB 0.656 30.414 29.762 -0.006 0.000 1.522 251 H HN 0.101 nan 8.280 nan 0.000 0.543 252 L N 0.974 122.182 121.223 -0.025 0.000 2.042 252 L HA -0.198 4.170 4.340 0.046 0.000 0.210 252 L C 2.422 179.258 176.870 -0.056 0.000 1.076 252 L CA 2.077 56.880 54.840 -0.061 0.000 0.749 252 L CB -0.461 41.540 42.059 -0.097 0.000 0.893 252 L HN 0.373 nan 8.230 nan 0.000 0.432 253 R N -0.176 120.296 120.500 -0.047 0.000 2.313 253 R HA 0.070 4.438 4.340 0.046 0.000 0.199 253 R C 1.725 178.003 176.300 -0.037 0.000 0.958 253 R CA 0.932 57.000 56.100 -0.054 0.000 1.047 253 R CB -1.039 29.231 30.300 -0.051 0.000 0.955 253 R HN 0.450 nan 8.270 nan 0.000 0.481 254 K N 0.035 120.447 120.400 0.019 0.000 2.404 254 K HA 0.189 4.537 4.320 0.046 0.000 0.194 254 K C -0.322 176.298 176.600 0.033 0.000 1.023 254 K CA 0.205 56.529 56.287 0.062 0.000 1.094 254 K CB 0.715 33.318 32.500 0.172 0.000 0.841 254 K HN 0.250 nan 8.250 nan 0.000 0.523 255 V N 3.351 123.215 119.914 -0.085 0.000 2.435 255 V HA 0.212 4.360 4.120 0.046 0.000 0.290 255 V C -2.340 173.415 176.094 -0.565 0.000 1.030 255 V CA -2.289 59.832 62.300 -0.298 0.000 0.881 255 V CB 1.473 33.184 31.823 -0.188 0.000 0.983 255 V HN 0.007 nan 8.190 nan 0.000 0.445 256 P HA -0.004 nan 4.420 nan 0.000 0.264 256 P C -0.172 176.665 177.300 -0.770 0.000 1.183 256 P CA -0.002 62.446 63.100 -1.088 0.000 0.763 256 P CB 0.199 30.762 31.700 -1.894 0.000 0.807 257 N N 2.473 120.927 118.700 -0.411 0.000 2.292 257 N HA 0.060 4.828 4.740 0.046 0.000 0.258 257 N C 1.515 176.974 175.510 -0.086 0.000 1.261 257 N CA 2.077 55.007 53.050 -0.199 0.000 0.845 257 N CB -0.355 38.055 38.487 -0.128 0.000 1.064 257 N HN 0.697 nan 8.380 nan 0.000 0.471 258 G N 2.806 111.598 108.800 -0.012 0.000 2.225 258 G HA2 -0.346 3.642 3.960 0.046 0.000 0.254 258 G HA3 -0.346 3.642 3.960 0.046 0.000 0.254 258 G C 0.825 175.827 174.900 0.170 0.000 0.988 258 G CA 0.517 45.665 45.100 0.080 0.000 0.625 258 G HN 0.581 nan 8.290 nan 0.000 0.527 259 Y N -0.125 120.090 120.300 -0.142 0.000 2.181 259 Y HA 0.211 4.788 4.550 0.045 0.000 0.288 259 Y C 1.990 177.832 175.900 -0.097 0.000 1.146 259 Y CA 0.634 58.634 58.100 -0.166 0.000 1.164 259 Y CB -0.629 37.600 38.460 -0.384 0.000 0.982 259 Y HN 0.375 nan 8.280 nan 0.000 0.515 260 L N 1.887 123.152 121.223 0.070 0.000 2.500 260 L HA 0.049 4.417 4.340 0.046 0.000 0.272 260 L C 0.905 177.810 176.870 0.057 0.000 1.149 260 L CA 0.248 55.105 54.840 0.029 0.000 0.897 260 L CB 0.411 42.459 42.059 -0.019 0.000 1.178 260 L HN -0.003 nan 8.230 nan 0.000 0.473 261 R N 4.697 125.250 120.500 0.088 0.000 2.250 261 R HA 0.303 4.671 4.340 0.046 0.000 0.194 261 R C -0.582 175.723 176.300 0.008 0.000 0.927 261 R CA 0.269 56.462 56.100 0.155 0.000 1.052 261 R CB 0.045 30.587 30.300 0.404 0.000 1.055 261 R HN 0.585 nan 8.270 nan 0.000 0.537 262 F N 0.702 120.480 119.950 -0.287 0.000 2.672 262 F HA 0.422 4.975 4.527 0.043 0.000 0.311 262 F C -1.594 174.076 175.800 -0.217 0.000 1.113 262 F CA -1.063 56.624 58.000 -0.522 0.000 0.996 262 F CB 1.394 39.481 39.000 -1.521 0.000 1.286 262 F HN -0.015 nan 8.300 nan 0.000 0.441 263 H N 5.793 124.089 119.070 -1.290 0.000 3.029 263 H HA 0.513 5.099 4.556 0.050 0.000 0.358 263 H C -2.441 172.385 175.328 -0.836 0.000 1.129 263 H CA -0.641 54.843 56.048 -0.940 0.000 1.230 263 H CB 2.111 31.639 29.762 -0.389 0.000 1.827 263 H HN 0.715 nan 8.280 nan 0.000 0.530 264 F N 3.563 122.677 119.950 -1.394 0.000 2.653 264 F HA 0.478 5.023 4.527 0.031 0.000 0.327 264 F C -0.680 174.727 175.800 -0.654 0.000 1.195 264 F CA -0.019 57.450 58.000 -0.886 0.000 0.993 264 F CB 1.766 40.542 39.000 -0.373 0.000 1.259 264 F HN 0.673 nan 8.300 nan 0.000 0.478 265 G N 4.310 112.450 108.800 -1.099 0.000 4.773 265 G HA2 0.470 4.458 3.960 0.046 0.000 0.269 265 G HA3 0.470 4.458 3.960 0.046 0.000 0.269 265 G C -0.214 174.345 174.900 -0.567 0.000 0.992 265 G CA 0.114 44.841 45.100 -0.622 0.000 0.775 265 G HN 0.962 nan 8.290 nan 0.000 0.471 266 A N 1.508 123.754 122.820 -0.956 0.000 2.561 266 A HA 0.319 4.667 4.320 0.046 0.000 0.251 266 A C 1.749 179.177 177.584 -0.260 0.000 1.062 266 A CA 0.593 52.331 52.037 -0.499 0.000 0.761 266 A CB 0.412 19.155 19.000 -0.428 0.000 0.986 266 A HN 0.538 nan 8.150 nan 0.000 0.510 267 E N 3.561 123.688 120.200 -0.122 0.000 2.118 267 E HA -0.268 4.110 4.350 0.046 0.000 0.195 267 E C 0.750 177.344 176.600 -0.009 0.000 0.992 267 E CA 1.662 58.035 56.400 -0.045 0.000 0.804 267 E CB -0.482 29.205 29.700 -0.020 0.000 0.741 267 E HN 0.864 nan 8.360 nan 0.000 0.458 268 N N 1.321 120.019 118.700 -0.002 0.000 2.467 268 N HA -0.058 4.710 4.740 0.046 0.000 0.184 268 N C 0.772 176.319 175.510 0.061 0.000 1.106 268 N CA 0.264 53.335 53.050 0.034 0.000 0.892 268 N CB -0.052 38.461 38.487 0.042 0.000 0.969 268 N HN 0.014 nan 8.380 nan 0.000 0.454 269 S N 0.390 116.124 115.700 0.056 0.000 2.585 269 S HA 0.250 4.748 4.470 0.046 0.000 0.273 269 S C 1.065 175.739 174.600 0.122 0.000 1.339 269 S CA -0.641 57.639 58.200 0.133 0.000 1.028 269 S CB 0.640 63.951 63.200 0.185 0.000 0.906 269 S HN 0.224 nan 8.310 nan 0.000 0.528 270 L N 3.630 124.944 121.223 0.151 0.000 2.591 270 L HA 0.306 4.674 4.340 0.046 0.000 0.228 270 L C 1.364 178.334 176.870 0.168 0.000 1.133 270 L CA 0.460 55.380 54.840 0.134 0.000 0.880 270 L CB -1.122 41.009 42.059 0.120 0.000 1.033 270 L HN 1.066 nan 8.230 nan 0.000 0.450 271 G N -0.585 108.343 108.800 0.213 0.000 2.428 271 G HA2 0.195 4.183 3.960 0.046 0.000 0.202 271 G HA3 0.195 4.183 3.960 0.046 0.000 0.202 271 G C -0.316 174.777 174.900 0.321 0.000 1.247 271 G CA -0.535 44.719 45.100 0.258 0.000 1.020 271 G HN 0.515 nan 8.290 nan 0.000 0.529 272 G N -2.172 106.844 108.800 0.359 0.000 2.321 272 G HA2 0.832 4.820 3.960 0.046 0.000 0.296 272 G HA3 0.832 4.820 3.960 0.046 0.000 0.296 272 G C -0.885 174.300 174.900 0.476 0.000 1.287 272 G CA 0.413 45.728 45.100 0.358 0.000 0.846 272 G HN 2.281 nan 8.290 nan 0.000 0.508 273 F N -2.339 117.750 119.950 0.232 0.000 2.985 273 F HA 0.934 5.486 4.527 0.043 0.000 0.322 273 F C -0.301 175.564 175.800 0.109 0.000 1.187 273 F CA -1.304 56.809 58.000 0.187 0.000 0.910 273 F CB 1.136 40.216 39.000 0.133 0.000 1.411 273 F HN 1.255 nan 8.300 nan 0.000 0.492 274 A N 0.496 123.426 122.820 0.184 0.000 2.350 274 A HA 0.703 5.051 4.320 0.046 0.000 0.324 274 A C -2.383 175.213 177.584 0.020 0.000 1.118 274 A CA -0.642 51.308 52.037 -0.146 0.000 0.783 274 A CB 0.914 19.733 19.000 -0.302 0.000 1.236 274 A HN 0.912 nan 8.150 nan 0.000 0.457 275 Y N 2.579 122.709 120.300 -0.283 0.000 2.345 275 Y HA 0.527 5.106 4.550 0.047 0.000 0.331 275 Y C -0.886 174.737 175.900 -0.462 0.000 0.959 275 Y CA -0.821 57.109 58.100 -0.283 0.000 1.204 275 Y CB 1.447 39.804 38.460 -0.171 0.000 1.135 275 Y HN 0.446 nan 8.280 nan 0.000 0.477 276 V N 6.263 125.520 119.914 -1.095 0.000 2.427 276 V HA 0.398 4.546 4.120 0.046 0.000 0.286 276 V C -0.653 174.748 176.094 -1.155 0.000 1.034 276 V CA -0.721 60.895 62.300 -1.141 0.000 0.893 276 V CB 1.511 32.385 31.823 -1.583 0.000 0.982 276 V HN 0.704 nan 8.190 nan 0.000 0.452 277 E N 4.687 124.438 120.200 -0.749 0.000 2.216 277 E HA 0.578 4.956 4.350 0.046 0.000 0.260 277 E C -1.232 175.124 176.600 -0.406 0.000 0.880 277 E CA -0.370 55.697 56.400 -0.554 0.000 0.765 277 E CB 2.189 31.647 29.700 -0.404 0.000 1.174 277 E HN 0.579 nan 8.360 nan 0.000 0.417 278 I N 3.058 123.410 120.570 -0.364 0.000 2.389 278 I HA 0.318 4.516 4.170 0.046 0.000 0.288 278 I C 0.183 176.154 176.117 -0.243 0.000 0.999 278 I CA -0.517 60.547 61.300 -0.394 0.000 1.129 278 I CB 1.585 39.294 38.000 -0.485 0.000 1.288 278 I HN 0.488 nan 8.210 nan 0.000 0.444 279 T N 2.097 116.550 114.554 -0.168 0.000 2.910 279 T HA 0.483 4.861 4.350 0.046 0.000 0.287 279 T C -2.385 172.374 174.700 0.098 0.000 1.050 279 T CA -2.046 60.034 62.100 -0.033 0.000 1.011 279 T CB 2.044 70.893 68.868 -0.032 0.000 1.195 279 T HN 0.166 nan 8.240 nan 0.000 0.540 280 P HA 0.075 nan 4.420 nan 0.000 0.225 280 P C 0.950 178.332 177.300 0.136 0.000 1.148 280 P CA 0.835 64.023 63.100 0.146 0.000 0.779 280 P CB 0.063 31.810 31.700 0.078 0.000 0.780 281 K N -0.822 119.639 120.400 0.101 0.000 2.166 281 K HA 0.022 4.369 4.320 0.046 0.000 0.201 281 K C 0.957 177.625 176.600 0.114 0.000 1.052 281 K CA 0.845 57.177 56.287 0.076 0.000 0.969 281 K CB 0.169 32.688 32.500 0.031 0.000 0.761 281 K HN 0.245 nan 8.250 nan 0.000 0.459 282 E N -0.049 120.236 120.200 0.141 0.000 2.421 282 E HA 0.058 4.436 4.350 0.046 0.000 0.276 282 E C -1.640 174.957 176.600 -0.005 0.000 1.154 282 E CA -0.718 55.776 56.400 0.155 0.000 0.883 282 E CB 0.401 30.134 29.700 0.056 0.000 1.429 282 E HN 0.011 nan 8.360 nan 0.000 0.436 283 M N 1.545 121.124 119.600 -0.035 0.000 2.227 283 M HA 0.519 5.027 4.480 0.046 0.000 0.335 283 M C -1.364 174.836 176.300 -0.166 0.000 1.053 283 M CA -0.240 54.925 55.300 -0.225 0.000 0.973 283 M CB 1.419 33.889 32.600 -0.216 0.000 1.623 283 M HN 0.484 nan 8.290 nan 0.000 0.434 284 S N 3.298 118.858 115.700 -0.233 0.000 2.537 284 S HA 0.780 5.278 4.470 0.046 0.000 0.301 284 S C -1.074 173.351 174.600 -0.292 0.000 1.092 284 S CA -0.741 57.322 58.200 -0.230 0.000 1.048 284 S CB 2.015 65.086 63.200 -0.214 0.000 1.053 284 S HN 0.607 nan 8.310 nan 0.000 0.501 285 V N 2.536 122.284 119.914 -0.276 0.000 2.525 285 V HA 0.494 4.642 4.120 0.046 0.000 0.299 285 V C -0.454 175.465 176.094 -0.292 0.000 1.034 285 V CA -0.628 61.482 62.300 -0.316 0.000 0.863 285 V CB 1.767 33.439 31.823 -0.252 0.000 0.999 285 V HN 0.911 nan 8.190 nan 0.000 0.423 286 T N 4.441 118.821 114.554 -0.290 0.000 2.792 286 T HA 0.596 4.974 4.350 0.046 0.000 0.280 286 T C -0.902 173.640 174.700 -0.263 0.000 0.990 286 T CA -0.296 61.683 62.100 -0.201 0.000 0.960 286 T CB 0.819 69.621 68.868 -0.112 0.000 0.939 286 T HN 0.403 nan 8.240 nan 0.000 0.439 287 Y N 2.683 122.904 120.300 -0.132 0.000 2.350 287 Y HA 0.533 5.110 4.550 0.044 0.000 0.340 287 Y C 0.381 176.143 175.900 -0.229 0.000 1.006 287 Y CA -0.872 57.166 58.100 -0.103 0.000 1.166 287 Y CB 0.527 39.003 38.460 0.027 0.000 1.168 287 Y HN 0.466 nan 8.280 nan 0.000 0.502 288 I N 3.047 123.423 120.570 -0.323 0.000 2.436 288 I HA 0.257 4.455 4.170 0.046 0.000 0.289 288 I C -0.133 175.744 176.117 -0.400 0.000 1.010 288 I CA -0.896 60.124 61.300 -0.467 0.000 1.098 288 I CB 1.836 39.359 38.000 -0.795 0.000 1.266 288 I HN 0.574 nan 8.210 nan 0.000 0.434 289 E N 3.510 123.612 120.200 -0.162 0.000 2.374 289 E HA 0.280 4.658 4.350 0.046 0.000 0.260 289 E C 0.933 177.575 176.600 0.070 0.000 1.101 289 E CA -0.088 56.315 56.400 0.004 0.000 0.907 289 E CB 1.420 31.120 29.700 -0.001 0.000 1.014 289 E HN 0.755 nan 8.360 nan 0.000 0.427 290 A N 2.141 125.074 122.820 0.188 0.000 2.186 290 A HA -0.168 4.180 4.320 0.046 0.000 0.219 290 A C 1.889 179.564 177.584 0.152 0.000 1.159 290 A CA 1.741 53.916 52.037 0.230 0.000 0.680 290 A CB -0.599 18.530 19.000 0.215 0.000 0.787 290 A HN 0.578 nan 8.150 nan 0.000 0.467 291 S N -2.325 113.438 115.700 0.104 0.000 2.562 291 S HA 0.353 4.851 4.470 0.046 0.000 0.221 291 S C 1.487 176.111 174.600 0.041 0.000 0.975 291 S CA 1.080 59.319 58.200 0.066 0.000 0.918 291 S CB -0.212 63.019 63.200 0.051 0.000 0.772 291 S HN 1.843 nan 8.310 nan 0.000 0.531 292 G N 1.225 110.049 108.800 0.040 0.000 2.194 292 G HA2 -0.288 3.700 3.960 0.046 0.000 0.236 292 G HA3 -0.288 3.700 3.960 0.046 0.000 0.236 292 G C -0.041 174.830 174.900 -0.048 0.000 0.987 292 G CA 0.164 45.271 45.100 0.010 0.000 0.635 292 G HN 0.866 nan 8.290 nan 0.000 0.520 293 K N 1.273 121.638 120.400 -0.059 0.000 2.205 293 K HA 0.629 4.976 4.320 0.046 0.000 0.279 293 K C 0.253 176.777 176.600 -0.126 0.000 1.027 293 K CA -0.089 56.146 56.287 -0.086 0.000 0.932 293 K CB 0.781 33.235 32.500 -0.076 0.000 1.032 293 K HN 0.027 nan 8.250 nan 0.000 0.466 294 S N 3.829 119.452 115.700 -0.127 0.000 2.528 294 S HA 0.196 4.694 4.470 0.046 0.000 0.277 294 S C 0.775 175.291 174.600 -0.140 0.000 1.297 294 S CA -0.641 57.474 58.200 -0.142 0.000 1.052 294 S CB 0.554 63.672 63.200 -0.137 0.000 0.917 294 S HN 0.633 nan 8.310 nan 0.000 0.492 295 L N 2.140 123.277 121.223 -0.144 0.000 2.575 295 L HA 0.522 4.889 4.340 0.046 0.000 0.228 295 L C -0.095 176.633 176.870 -0.238 0.000 1.075 295 L CA 0.237 54.980 54.840 -0.162 0.000 0.867 295 L CB 0.241 42.226 42.059 -0.123 0.000 1.097 295 L HN 0.564 nan 8.230 nan 0.000 0.485 296 F N 0.169 119.808 119.950 -0.518 0.000 2.708 296 F HA 0.507 5.061 4.527 0.045 0.000 0.309 296 F C -1.432 174.181 175.800 -0.312 0.000 1.120 296 F CA -1.067 56.550 58.000 -0.638 0.000 0.978 296 F CB 1.335 39.341 39.000 -1.657 0.000 1.283 296 F HN -0.288 nan 8.300 nan 0.000 0.439 297 K N 3.002 122.782 120.400 -1.034 0.000 2.523 297 K HA 0.796 5.144 4.320 0.046 0.000 0.257 297 K C -1.861 174.177 176.600 -0.936 0.000 0.932 297 K CA -0.414 55.452 56.287 -0.702 0.000 0.812 297 K CB 2.298 34.550 32.500 -0.414 0.000 1.326 297 K HN 0.808 nan 8.250 nan 0.000 0.433 298 T N 0.759 114.957 114.554 -0.594 0.000 2.816 298 T HA 0.518 4.896 4.350 0.046 0.000 0.299 298 T C -1.486 173.042 174.700 -0.286 0.000 1.230 298 T CA -1.193 60.631 62.100 -0.461 0.000 1.007 298 T CB 1.535 70.114 68.868 -0.482 0.000 1.289 298 T HN 0.642 nan 8.240 nan 0.000 0.508 299 K N 0.135 120.425 120.400 -0.184 0.000 2.443 299 K HA 0.864 5.212 4.320 0.046 0.000 0.251 299 K C -1.723 174.859 176.600 -0.030 0.000 0.972 299 K CA -1.114 55.106 56.287 -0.111 0.000 0.833 299 K CB 1.804 34.249 32.500 -0.091 0.000 1.317 299 K HN 0.514 nan 8.250 nan 0.000 0.441 300 L N 1.602 122.835 121.223 0.016 0.000 2.381 300 L HA 0.602 4.970 4.340 0.046 0.000 0.268 300 L C -2.398 174.551 176.870 0.131 0.000 0.997 300 L CA -2.263 52.629 54.840 0.086 0.000 0.818 300 L CB 2.589 44.720 42.059 0.120 0.000 1.310 300 L HN 0.677 nan 8.230 nan 0.000 0.416 301 P HA 0.237 nan 4.420 nan 0.000 0.276 301 P C -1.315 176.047 177.300 0.103 0.000 1.252 301 P CA -0.662 62.501 63.100 0.105 0.000 0.802 301 P CB 0.682 32.410 31.700 0.046 0.000 1.035 302 R N 0.804 121.278 120.500 -0.042 0.000 2.577 302 R HA 0.447 4.815 4.340 0.046 0.000 0.269 302 R C 0.287 176.442 176.300 -0.242 0.000 1.084 302 R CA -0.810 55.022 56.100 -0.447 0.000 1.163 302 R CB 0.383 30.247 30.300 -0.728 0.000 1.100 302 R HN 0.379 nan 8.270 nan 0.000 0.547 303 R N 0.414 120.753 120.500 -0.268 0.000 2.594 303 R HA 0.188 4.556 4.340 0.046 0.000 0.272 303 R C 0.435 176.671 176.300 -0.108 0.000 1.074 303 R CA 0.111 56.135 56.100 -0.126 0.000 1.105 303 R CB 0.616 30.863 30.300 -0.088 0.000 1.008 303 R HN 0.759 nan 8.270 nan 0.000 0.472 304 A N 0.000 122.784 122.820 -0.060 0.000 2.254 304 A HA 0.000 4.348 4.320 0.046 0.000 0.244 304 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 304 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 304 A HN 0.000 nan 8.150 nan 0.000 0.486