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 1ec9_1_D DATA FIRST_RESID 3 DATA SEQUENCE SQFTTPVVTE MQVIPVAGHD SMLMNLSGAH APFFTRNIVI IKDNSGHTGV DATA SEQUENCE GEIPGGEKIR KTLEDAIPLV VGKTLGEYKN VLTLVRNTFA DRDAGGRGLQ DATA SEQUENCE TFDLRTTIHV VTGIEAAMLD LLGQHLGVNV ASLLGDGQQR SEVEMLGYLF DATA SEQUENCE FVGNRKATPL PYQSQPDDSC DWYRLRHEEA MTPDAVVRLA EAAYEKYGFN DATA SEQUENCE DFKLKGGVLA GEEEAESIVA LAQRFPQARI TLDPNGAWSL NEAIKIGKYL DATA SEQUENCE KGSLAYAEDP CGAEQGFSGR EVMAEFRRAT GLPTATNMIA TDWRQMGHTL DATA SEQUENCE SLQSVDIPLA DPHFWTMQGS VRVAQMCHEF GLTWGSHSNN HFDISLAMFT DATA SEQUENCE HVAAAAPGKI TAIDTHWIWQ EGNQRLTKEP FEIKGGLVQV PEKPGLGVEI DATA SEQUENCE DMDQVMKAHE LYQKHGLGAR DDAMGMQYLI PGWTFDNKRP CMVR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.457 174.600 -0.239 0.000 1.055 3 S CA 0.000 58.029 58.200 -0.286 0.000 1.107 3 S CB 0.000 62.826 63.200 -0.623 0.000 0.593 4 Q N -1.127 118.447 119.800 -0.377 0.000 5.809 4 Q HA 0.185 4.542 4.340 0.029 0.000 0.288 4 Q C -1.186 174.851 176.000 0.062 0.000 0.852 4 Q CA 0.459 56.199 55.803 -0.105 0.000 0.694 4 Q CB 0.047 28.757 28.738 -0.046 0.000 0.763 4 Q HN 0.564 nan 8.270 nan 0.000 0.678 5 F N 0.093 120.064 119.950 0.035 0.000 3.056 5 F HA -0.214 4.330 4.527 0.029 0.000 0.301 5 F C 0.374 176.221 175.800 0.078 0.000 0.907 5 F CA 0.994 59.027 58.000 0.055 0.000 1.113 5 F CB -2.206 36.817 39.000 0.039 0.000 1.123 5 F HN 0.357 nan 8.300 nan 0.000 0.661 6 T N -0.271 114.393 114.554 0.184 0.000 2.899 6 T HA 0.630 4.997 4.350 0.029 0.000 0.284 6 T C 0.629 175.406 174.700 0.128 0.000 1.004 6 T CA 0.136 62.314 62.100 0.130 0.000 1.043 6 T CB 0.574 69.477 68.868 0.058 0.000 1.013 6 T HN 0.273 nan 8.240 nan 0.000 0.518 7 T N 1.466 116.028 114.554 0.013 0.000 2.771 7 T HA 0.636 5.003 4.350 0.029 0.000 0.281 7 T C -2.763 171.825 174.700 -0.187 0.000 0.982 7 T CA -1.757 60.232 62.100 -0.185 0.000 0.978 7 T CB 0.905 69.680 68.868 -0.154 0.000 0.930 7 T HN 0.382 nan 8.240 nan 0.000 0.447 8 P HA 0.255 nan 4.420 nan 0.000 0.269 8 P C -0.641 176.593 177.300 -0.109 0.000 1.211 8 P CA -0.559 62.441 63.100 -0.166 0.000 0.781 8 P CB 0.469 32.068 31.700 -0.169 0.000 0.877 9 V N 2.496 122.372 119.914 -0.064 0.000 2.656 9 V HA 0.280 4.417 4.120 0.029 0.000 0.307 9 V C -0.575 175.505 176.094 -0.023 0.000 1.051 9 V CA -1.025 61.254 62.300 -0.036 0.000 0.893 9 V CB 2.276 34.084 31.823 -0.025 0.000 0.999 9 V HN 0.200 nan 8.190 nan 0.000 0.426 10 V N 6.636 126.545 119.914 -0.009 0.000 2.485 10 V HA 0.170 4.307 4.120 0.029 0.000 0.287 10 V C 1.588 177.682 176.094 -0.001 0.000 1.022 10 V CA 1.119 63.419 62.300 -0.001 0.000 1.067 10 V CB 0.752 32.582 31.823 0.012 0.000 0.967 10 V HN 1.142 nan 8.190 nan 0.000 0.479 11 T N 1.407 115.959 114.554 -0.003 0.000 3.045 11 T HA 0.173 4.540 4.350 0.029 0.000 0.239 11 T C 0.400 175.100 174.700 -0.001 0.000 1.008 11 T CA 0.218 62.315 62.100 -0.004 0.000 1.143 11 T CB 0.266 69.129 68.868 -0.008 0.000 0.894 11 T HN 0.765 nan 8.240 nan 0.000 0.451 12 E N 0.345 120.545 120.200 -0.000 0.000 2.408 12 E HA 0.646 5.013 4.350 0.029 0.000 0.275 12 E C -1.480 175.120 176.600 -0.000 0.000 0.935 12 E CA -1.267 55.133 56.400 -0.001 0.000 0.775 12 E CB 2.331 32.027 29.700 -0.006 0.000 1.277 12 E HN 0.356 nan 8.360 nan 0.000 0.455 13 M N 1.630 121.228 119.600 -0.003 0.000 2.413 13 M HA 0.241 4.738 4.480 0.029 0.000 0.287 13 M C -2.311 173.979 176.300 -0.015 0.000 1.186 13 M CA -0.213 55.084 55.300 -0.005 0.000 0.927 13 M CB 2.619 35.222 32.600 0.006 0.000 1.715 13 M HN 0.769 nan 8.290 nan 0.000 0.478 14 Q N 2.950 122.734 119.800 -0.027 0.000 2.435 14 Q HA 0.734 5.092 4.340 0.029 0.000 0.282 14 Q C -2.258 173.709 176.000 -0.056 0.000 1.020 14 Q CA -0.985 54.792 55.803 -0.043 0.000 0.820 14 Q CB 2.712 31.418 28.738 -0.054 0.000 1.436 14 Q HN 0.628 nan 8.270 nan 0.000 0.395 15 V N 3.415 123.287 119.914 -0.070 0.000 2.715 15 V HA 0.746 4.883 4.120 0.029 0.000 0.310 15 V C -1.364 174.649 176.094 -0.135 0.000 1.054 15 V CA -0.806 61.443 62.300 -0.085 0.000 0.928 15 V CB 1.633 33.416 31.823 -0.068 0.000 1.007 15 V HN 0.858 nan 8.190 nan 0.000 0.437 16 I N 7.519 127.991 120.570 -0.162 0.000 2.503 16 I HA 0.407 4.594 4.170 0.029 0.000 0.282 16 I C -2.658 173.311 176.117 -0.247 0.000 1.059 16 I CA -1.825 59.325 61.300 -0.250 0.000 1.081 16 I CB 2.367 40.203 38.000 -0.273 0.000 1.210 16 I HN 0.488 nan 8.210 nan 0.000 0.450 17 P HA 0.219 nan 4.420 nan 0.000 0.276 17 P C -0.620 176.391 177.300 -0.483 0.000 1.230 17 P CA -0.042 62.712 63.100 -0.577 0.000 0.776 17 P CB 1.539 32.593 31.700 -1.076 0.000 0.888 18 V N -0.543 119.139 119.914 -0.388 0.000 3.160 18 V HA 0.998 5.135 4.120 0.029 0.000 0.310 18 V C -1.012 175.066 176.094 -0.027 0.000 1.181 18 V CA -1.449 60.765 62.300 -0.144 0.000 1.047 18 V CB 1.605 33.327 31.823 -0.168 0.000 1.068 18 V HN 0.721 nan 8.190 nan 0.000 0.441 19 A N 0.096 122.910 122.820 -0.010 0.000 2.515 19 A HA 1.062 5.400 4.320 0.029 0.000 0.296 19 A C -0.126 177.359 177.584 -0.166 0.000 1.094 19 A CA -0.161 51.807 52.037 -0.116 0.000 0.718 19 A CB 1.682 20.626 19.000 -0.094 0.000 1.307 19 A HN 2.184 nan 8.150 nan 0.000 0.408 20 G N -0.330 108.111 108.800 -0.598 0.000 2.798 20 G HA2 0.627 4.605 3.960 0.029 0.000 0.286 20 G HA3 0.627 4.605 3.960 0.029 0.000 0.286 20 G C -1.222 173.497 174.900 -0.302 0.000 1.389 20 G CA -0.603 44.266 45.100 -0.385 0.000 0.894 20 G HN 0.735 nan 8.290 nan 0.000 0.488 21 H N 0.127 119.345 119.070 0.246 0.000 2.473 21 H HA 0.478 5.051 4.556 0.029 0.000 0.327 21 H C -0.979 174.513 175.328 0.273 0.000 1.105 21 H CA -0.078 56.084 56.048 0.190 0.000 1.280 21 H CB 2.359 32.180 29.762 0.098 0.000 1.450 21 H HN 0.465 nan 8.280 nan 0.000 0.492 22 D N 0.246 120.799 120.400 0.254 0.000 2.531 22 D HA 0.306 4.963 4.640 0.029 0.000 0.244 22 D C -0.435 175.970 176.300 0.175 0.000 1.090 22 D CA -0.459 53.652 54.000 0.185 0.000 0.989 22 D CB 1.941 42.824 40.800 0.138 0.000 1.433 22 D HN 0.370 nan 8.370 nan 0.000 0.492 23 S N 0.147 115.870 115.700 0.038 0.000 2.707 23 S HA 0.296 4.783 4.470 0.029 0.000 0.276 23 S C 0.566 175.065 174.600 -0.169 0.000 1.179 23 S CA -0.690 57.494 58.200 -0.027 0.000 0.992 23 S CB 0.811 63.921 63.200 -0.150 0.000 1.030 23 S HN 0.545 nan 8.310 nan 0.000 0.554 24 M N 2.325 121.672 119.600 -0.422 0.000 3.706 24 M HA 0.215 4.712 4.480 0.029 0.000 0.204 24 M C -1.276 174.763 176.300 -0.434 0.000 1.455 24 M CA -0.102 54.878 55.300 -0.533 0.000 1.659 24 M CB -0.974 31.108 32.600 -0.863 0.000 1.076 24 M HN 0.426 nan 8.290 nan 0.000 0.577 25 L N 3.071 123.915 121.223 -0.631 0.000 2.477 25 L HA 0.147 4.505 4.340 0.029 0.000 0.272 25 L C 0.168 176.766 176.870 -0.453 0.000 1.157 25 L CA -0.155 54.136 54.840 -0.915 0.000 0.889 25 L CB 0.135 40.946 42.059 -2.080 0.000 1.158 25 L HN 0.420 nan 8.230 nan 0.000 0.473 26 M N 3.894 123.417 119.600 -0.129 0.000 2.274 26 M HA 0.345 4.842 4.480 0.029 0.000 0.344 26 M C -0.088 176.330 176.300 0.198 0.000 1.161 26 M CA -0.081 55.244 55.300 0.042 0.000 1.126 26 M CB 0.942 33.602 32.600 0.100 0.000 1.522 26 M HN 0.788 nan 8.290 nan 0.000 0.461 27 N N -0.010 118.811 118.700 0.200 0.000 3.179 27 N HA 0.316 5.073 4.740 0.029 0.000 0.250 27 N C -0.186 175.493 175.510 0.282 0.000 1.507 27 N CA -0.887 52.328 53.050 0.275 0.000 0.883 27 N CB 1.000 39.704 38.487 0.361 0.000 1.435 27 N HN 0.340 nan 8.380 nan 0.000 0.532 28 L N 0.167 121.578 121.223 0.312 0.000 2.131 28 L HA 0.129 4.486 4.340 0.029 0.000 0.210 28 L C 1.521 178.773 176.870 0.637 0.000 1.092 28 L CA 1.759 56.828 54.840 0.383 0.000 0.759 28 L CB -0.566 41.669 42.059 0.294 0.000 0.903 28 L HN 0.743 nan 8.230 nan 0.000 0.435 29 S N -0.500 115.537 115.700 0.563 0.000 2.561 29 S HA 0.336 4.824 4.470 0.029 0.000 0.225 29 S C 0.940 175.842 174.600 0.503 0.000 0.977 29 S CA 0.538 59.079 58.200 0.568 0.000 0.926 29 S CB -0.271 63.122 63.200 0.322 0.000 0.769 29 S HN 0.851 nan 8.310 nan 0.000 0.533 30 G N 0.686 109.628 108.800 0.235 0.000 2.254 30 G HA2 0.281 4.258 3.960 0.029 0.000 0.193 30 G HA3 0.281 4.258 3.960 0.029 0.000 0.193 30 G C -1.028 173.805 174.900 -0.111 0.000 1.233 30 G CA -0.387 44.539 45.100 -0.290 0.000 1.290 30 G HN 0.766 nan 8.290 nan 0.000 0.517 31 A N -0.307 122.446 122.820 -0.112 0.000 2.371 31 A HA 0.788 5.126 4.320 0.029 0.000 0.311 31 A C -0.275 177.383 177.584 0.124 0.000 1.068 31 A CA -0.340 51.695 52.037 -0.003 0.000 0.744 31 A CB 0.622 19.583 19.000 -0.065 0.000 1.239 31 A HN 0.840 nan 8.150 nan 0.000 0.435 32 H N 1.118 120.135 119.070 -0.088 0.000 2.928 32 H HA 0.269 4.841 4.556 0.028 0.000 0.338 32 H C 1.021 176.382 175.328 0.055 0.000 1.047 32 H CA 0.460 56.460 56.048 -0.080 0.000 1.435 32 H CB 1.031 30.672 29.762 -0.201 0.000 1.428 32 H HN 0.858 nan 8.280 nan 0.000 0.590 33 A N 5.192 128.055 122.820 0.072 0.000 2.296 33 A HA 0.125 4.463 4.320 0.029 0.000 0.264 33 A C -1.319 176.153 177.584 -0.188 0.000 1.097 33 A CA -1.317 50.700 52.037 -0.033 0.000 0.811 33 A CB 0.020 18.975 19.000 -0.074 0.000 1.072 33 A HN 0.538 nan 8.150 nan 0.000 0.495 34 P HA 0.002 nan 4.420 nan 0.000 0.222 34 P C -0.356 176.461 177.300 -0.806 0.000 1.147 34 P CA 1.187 63.689 63.100 -0.997 0.000 0.790 34 P CB -0.025 30.770 31.700 -1.509 0.000 0.780 35 F N -0.404 119.407 119.950 -0.231 0.000 2.546 35 F HA 0.502 5.046 4.527 0.028 0.000 0.320 35 F C 0.225 175.972 175.800 -0.088 0.000 1.076 35 F CA -1.428 56.437 58.000 -0.226 0.000 0.928 35 F CB 1.150 39.933 39.000 -0.362 0.000 1.189 35 F HN -0.263 nan 8.300 nan 0.000 0.465 36 F N -0.566 119.403 119.950 0.031 0.000 2.577 36 F HA 0.897 5.441 4.527 0.029 0.000 0.318 36 F C -0.515 175.308 175.800 0.040 0.000 1.065 36 F CA -1.016 56.954 58.000 -0.051 0.000 0.929 36 F CB 1.457 40.362 39.000 -0.158 0.000 1.237 36 F HN 0.503 nan 8.300 nan 0.000 0.468 37 T N 0.472 115.076 114.554 0.083 0.000 2.932 37 T HA 0.869 5.237 4.350 0.029 0.000 0.289 37 T C -0.770 174.021 174.700 0.151 0.000 1.039 37 T CA -0.980 61.166 62.100 0.077 0.000 1.024 37 T CB 2.037 71.033 68.868 0.214 0.000 1.090 37 T HN 0.854 nan 8.240 nan 0.000 0.496 38 R N 1.195 121.760 120.500 0.107 0.000 2.710 38 R HA 0.412 4.770 4.340 0.029 0.000 0.270 38 R C -1.512 174.786 176.300 -0.004 0.000 1.021 38 R CA -0.772 55.402 56.100 0.124 0.000 0.889 38 R CB 1.613 32.106 30.300 0.320 0.000 1.243 38 R HN 0.811 nan 8.270 nan 0.000 0.464 39 N N 0.899 119.601 118.700 0.004 0.000 2.400 39 N HA 0.443 5.200 4.740 0.029 0.000 0.288 39 N C -0.526 174.976 175.510 -0.013 0.000 1.024 39 N CA -0.606 52.413 53.050 -0.051 0.000 0.894 39 N CB 1.396 39.857 38.487 -0.043 0.000 1.173 39 N HN 0.263 nan 8.380 nan 0.000 0.487 40 I N 2.170 122.704 120.570 -0.059 0.000 2.392 40 I HA 0.371 4.558 4.170 0.029 0.000 0.295 40 I C -0.241 175.847 176.117 -0.049 0.000 0.985 40 I CA -0.810 60.462 61.300 -0.047 0.000 1.221 40 I CB 1.312 39.258 38.000 -0.090 0.000 1.366 40 I HN 0.197 nan 8.210 nan 0.000 0.467 41 V N 7.441 127.341 119.914 -0.024 0.000 2.417 41 V HA 0.510 4.647 4.120 0.029 0.000 0.291 41 V C -0.069 176.009 176.094 -0.026 0.000 1.024 41 V CA -0.475 61.812 62.300 -0.022 0.000 0.861 41 V CB 2.117 33.942 31.823 0.002 0.000 0.985 41 V HN 0.471 nan 8.190 nan 0.000 0.436 42 I N 6.110 126.661 120.570 -0.032 0.000 2.478 42 I HA 0.536 4.723 4.170 0.029 0.000 0.287 42 I C -0.646 175.460 176.117 -0.018 0.000 1.042 42 I CA -0.151 61.131 61.300 -0.029 0.000 1.067 42 I CB 1.793 39.769 38.000 -0.039 0.000 1.233 42 I HN 0.407 nan 8.210 nan 0.000 0.431 43 I N 5.655 126.219 120.570 -0.010 0.000 2.569 43 I HA 0.516 4.703 4.170 0.029 0.000 0.296 43 I C -0.434 175.686 176.117 0.005 0.000 1.028 43 I CA -0.868 60.432 61.300 -0.001 0.000 1.082 43 I CB 1.987 39.990 38.000 0.005 0.000 1.264 43 I HN 0.444 nan 8.210 nan 0.000 0.429 44 K N 3.482 123.887 120.400 0.007 0.000 2.375 44 K HA 0.499 4.836 4.320 0.029 0.000 0.249 44 K C -1.582 175.024 176.600 0.010 0.000 0.942 44 K CA -0.846 55.450 56.287 0.015 0.000 0.806 44 K CB 2.545 35.050 32.500 0.009 0.000 1.227 44 K HN 0.682 nan 8.250 nan 0.000 0.430 45 D N 0.033 120.441 120.400 0.013 0.000 2.527 45 D HA 0.047 4.704 4.640 0.029 0.000 0.233 45 D C 0.529 176.808 176.300 -0.036 0.000 1.063 45 D CA -0.786 53.208 54.000 -0.010 0.000 0.880 45 D CB 0.755 41.548 40.800 -0.012 0.000 1.457 45 D HN 0.478 nan 8.370 nan 0.000 0.475 46 N N 0.632 119.306 118.700 -0.044 0.000 2.659 46 N HA -0.219 4.538 4.740 0.029 0.000 0.194 46 N C 0.702 176.162 175.510 -0.083 0.000 1.140 46 N CA 1.047 54.066 53.050 -0.052 0.000 0.936 46 N CB -0.329 38.133 38.487 -0.042 0.000 0.970 46 N HN 0.407 nan 8.380 nan 0.000 0.449 47 S N -1.838 113.785 115.700 -0.128 0.000 2.575 47 S HA 0.322 4.809 4.470 0.029 0.000 0.215 47 S C 1.258 175.656 174.600 -0.336 0.000 0.966 47 S CA 0.261 58.324 58.200 -0.227 0.000 0.911 47 S CB -0.397 62.643 63.200 -0.267 0.000 0.780 47 S HN 0.566 nan 8.310 nan 0.000 0.514 48 G N 0.654 109.338 108.800 -0.193 0.000 2.142 48 G HA2 -0.195 3.782 3.960 0.029 0.000 0.225 48 G HA3 -0.195 3.782 3.960 0.029 0.000 0.225 48 G C -0.211 174.704 174.900 0.025 0.000 1.015 48 G CA 0.019 45.060 45.100 -0.099 0.000 0.716 48 G HN 0.734 nan 8.290 nan 0.000 0.508 49 H N -0.318 118.752 119.070 0.000 0.000 2.529 49 H HA 0.645 5.218 4.556 0.029 0.000 0.348 49 H C -0.325 174.997 175.328 -0.009 0.000 1.152 49 H CA -0.424 55.624 56.048 -0.001 0.000 1.202 49 H CB 1.795 31.561 29.762 0.007 0.000 1.562 49 H HN 0.148 nan 8.280 nan 0.000 0.515 50 T N 1.658 116.284 114.554 0.121 0.000 2.829 50 T HA 0.447 4.815 4.350 0.029 0.000 0.280 50 T C 0.044 174.745 174.700 0.002 0.000 0.999 50 T CA -0.836 61.290 62.100 0.043 0.000 0.983 50 T CB 1.463 70.343 68.868 0.021 0.000 0.968 50 T HN 0.745 nan 8.240 nan 0.000 0.446 51 G N 1.215 110.011 108.800 -0.006 0.000 2.542 51 G HA2 0.701 4.678 3.960 0.029 0.000 0.311 51 G HA3 0.701 4.678 3.960 0.029 0.000 0.311 51 G C -0.674 174.209 174.900 -0.028 0.000 1.298 51 G CA -0.752 44.331 45.100 -0.028 0.000 0.973 51 G HN 0.841 nan 8.290 nan 0.000 0.487 52 V N -0.471 119.420 119.914 -0.037 0.000 3.074 52 V HA 1.070 5.207 4.120 0.029 0.000 0.314 52 V C 0.185 176.264 176.094 -0.024 0.000 1.117 52 V CA -0.492 61.789 62.300 -0.032 0.000 1.014 52 V CB 1.701 33.500 31.823 -0.040 0.000 1.057 52 V HN 1.446 nan 8.190 nan 0.000 0.438 53 G N 0.626 109.422 108.800 -0.007 0.000 2.718 53 G HA2 0.649 4.626 3.960 0.029 0.000 0.295 53 G HA3 0.649 4.626 3.960 0.029 0.000 0.295 53 G C -1.855 173.076 174.900 0.051 0.000 1.421 53 G CA -0.473 44.639 45.100 0.021 0.000 0.902 53 G HN 1.095 nan 8.290 nan 0.000 0.501 54 E N 0.320 120.585 120.200 0.108 0.000 2.275 54 E HA 0.648 5.015 4.350 0.029 0.000 0.270 54 E C -0.786 175.970 176.600 0.260 0.000 0.882 54 E CA -0.800 55.698 56.400 0.163 0.000 0.758 54 E CB 2.099 31.915 29.700 0.194 0.000 1.195 54 E HN 0.694 nan 8.360 nan 0.000 0.419 55 I N -0.699 119.993 120.570 0.203 0.000 3.279 55 I HA 0.658 4.845 4.170 0.029 0.000 0.315 55 I C -2.762 173.392 176.117 0.062 0.000 1.187 55 I CA -3.213 58.212 61.300 0.209 0.000 0.953 55 I CB 1.925 40.053 38.000 0.214 0.000 1.279 55 I HN 0.252 nan 8.210 nan 0.000 0.465 56 P HA 0.140 nan 4.420 nan 0.000 0.267 56 P C -0.103 177.173 177.300 -0.040 0.000 1.200 56 P CA 0.212 63.241 63.100 -0.118 0.000 0.772 56 P CB 0.393 31.905 31.700 -0.313 0.000 0.855 57 G N 0.901 109.703 108.800 0.004 0.000 2.539 57 G HA2 0.537 4.515 3.960 0.029 0.000 0.258 57 G HA3 0.537 4.515 3.960 0.029 0.000 0.258 57 G C -0.184 174.743 174.900 0.045 0.000 1.202 57 G CA -0.106 45.013 45.100 0.031 0.000 0.851 57 G HN 0.757 nan 8.290 nan 0.000 0.556 58 G N 0.206 109.051 108.800 0.075 0.000 2.351 58 G HA2 0.310 4.288 3.960 0.029 0.000 0.296 58 G HA3 0.310 4.288 3.960 0.029 0.000 0.296 58 G C 0.073 175.028 174.900 0.091 0.000 1.685 58 G CA 0.300 45.456 45.100 0.092 0.000 0.936 58 G HN 0.669 nan 8.290 nan 0.000 0.714 59 E N 1.012 121.277 120.200 0.108 0.000 2.072 59 E HA -0.038 4.330 4.350 0.029 0.000 0.191 59 E C 2.711 179.342 176.600 0.052 0.000 0.985 59 E CA 2.796 59.251 56.400 0.093 0.000 0.801 59 E CB -0.122 29.634 29.700 0.093 0.000 0.750 59 E HN 0.876 nan 8.360 nan 0.000 0.452 60 K N 1.066 121.496 120.400 0.050 0.000 2.009 60 K HA -0.114 4.223 4.320 0.029 0.000 0.210 60 K C 2.326 178.933 176.600 0.011 0.000 1.049 60 K CA 1.821 58.129 56.287 0.034 0.000 0.929 60 K CB -1.290 31.237 32.500 0.046 0.000 0.714 60 K HN 0.316 nan 8.250 nan 0.000 0.440 61 I N -0.044 120.543 120.570 0.029 0.000 2.226 61 I HA -0.260 3.927 4.170 0.029 0.000 0.245 61 I C 2.973 179.076 176.117 -0.022 0.000 1.100 61 I CA 1.505 62.815 61.300 0.017 0.000 1.374 61 I CB -0.172 37.862 38.000 0.056 0.000 1.057 61 I HN 0.396 nan 8.210 nan 0.000 0.413 62 R N 1.459 121.952 120.500 -0.013 0.000 2.073 62 R HA -0.217 4.140 4.340 0.029 0.000 0.234 62 R C 2.368 178.644 176.300 -0.040 0.000 1.134 62 R CA 1.713 57.794 56.100 -0.031 0.000 0.952 62 R CB -0.165 30.122 30.300 -0.020 0.000 0.850 62 R HN 0.258 nan 8.270 nan 0.000 0.433 63 K N -0.286 120.098 120.400 -0.026 0.000 1.985 63 K HA -0.121 4.216 4.320 0.029 0.000 0.210 63 K C 1.836 178.379 176.600 -0.095 0.000 1.047 63 K CA 2.134 58.401 56.287 -0.033 0.000 0.932 63 K CB -0.238 32.260 32.500 -0.004 0.000 0.716 63 K HN 0.152 nan 8.250 nan 0.000 0.439 64 T N 2.523 116.982 114.554 -0.158 0.000 2.653 64 T HA -0.214 4.153 4.350 0.029 0.000 0.268 64 T C 1.878 176.322 174.700 -0.425 0.000 1.035 64 T CA 1.711 63.574 62.100 -0.394 0.000 1.154 64 T CB -0.308 68.317 68.868 -0.406 0.000 0.862 64 T HN 0.200 nan 8.240 nan 0.000 0.441 65 L N 0.411 121.496 121.223 -0.229 0.000 2.042 65 L HA -0.176 4.181 4.340 0.029 0.000 0.210 65 L C 2.832 179.640 176.870 -0.104 0.000 1.076 65 L CA 1.613 56.364 54.840 -0.148 0.000 0.749 65 L CB -0.444 41.569 42.059 -0.076 0.000 0.893 65 L HN 0.413 nan 8.230 nan 0.000 0.432 66 E N 0.074 120.223 120.200 -0.084 0.000 2.023 66 E HA -0.271 4.096 4.350 0.029 0.000 0.196 66 E C 1.733 178.327 176.600 -0.009 0.000 1.003 66 E CA 1.786 58.163 56.400 -0.038 0.000 0.809 66 E CB 0.081 29.767 29.700 -0.023 0.000 0.755 66 E HN 0.415 nan 8.360 nan 0.000 0.449 67 D N 0.200 120.590 120.400 -0.018 0.000 2.133 67 D HA -0.220 4.437 4.640 0.029 0.000 0.192 67 D C 1.818 178.247 176.300 0.215 0.000 1.001 67 D CA 1.549 55.611 54.000 0.103 0.000 0.844 67 D CB -0.507 40.382 40.800 0.148 0.000 0.944 67 D HN 0.331 nan 8.370 nan 0.000 0.447 68 A N 1.012 123.885 122.820 0.089 0.000 2.024 68 A HA -0.167 4.170 4.320 0.029 0.000 0.220 68 A C 2.324 180.000 177.584 0.152 0.000 1.164 68 A CA 0.734 52.907 52.037 0.227 0.000 0.643 68 A CB -0.706 18.326 19.000 0.054 0.000 0.806 68 A HN 0.254 nan 8.150 nan 0.000 0.451 69 I N 0.199 120.817 120.570 0.081 0.000 2.188 69 I HA -0.308 3.880 4.170 0.029 0.000 0.246 69 I C -0.504 175.651 176.117 0.062 0.000 1.033 69 I CA 2.270 63.605 61.300 0.057 0.000 1.307 69 I CB -1.701 36.318 38.000 0.032 0.000 1.005 69 I HN 0.304 nan 8.210 nan 0.000 0.421 70 P HA -0.037 nan 4.420 nan 0.000 0.231 70 P C 1.785 179.120 177.300 0.057 0.000 1.168 70 P CA 1.072 64.206 63.100 0.056 0.000 0.779 70 P CB -0.067 31.663 31.700 0.051 0.000 0.844 71 L N -1.560 119.713 121.223 0.082 0.000 2.395 71 L HA -0.016 4.341 4.340 0.029 0.000 0.218 71 L C 2.079 178.990 176.870 0.069 0.000 1.130 71 L CA 0.690 55.575 54.840 0.076 0.000 0.826 71 L CB -0.516 41.610 42.059 0.112 0.000 0.941 71 L HN -0.129 nan 8.230 nan 0.000 0.451 72 V N -1.452 118.502 119.914 0.068 0.000 2.599 72 V HA 0.036 4.173 4.120 0.029 0.000 0.237 72 V C 1.243 177.363 176.094 0.043 0.000 1.081 72 V CA -0.012 62.324 62.300 0.059 0.000 1.107 72 V CB 0.337 32.194 31.823 0.058 0.000 0.808 72 V HN -0.036 nan 8.190 nan 0.000 0.486 73 V N 1.800 121.735 119.914 0.035 0.000 2.720 73 V HA 0.348 4.485 4.120 0.029 0.000 0.307 73 V C 1.577 177.682 176.094 0.019 0.000 1.071 73 V CA 1.519 63.834 62.300 0.024 0.000 1.199 73 V CB -0.260 31.574 31.823 0.019 0.000 0.900 73 V HN 0.835 nan 8.190 nan 0.000 0.494 74 G N 3.119 111.926 108.800 0.012 0.000 2.179 74 G HA2 -0.219 3.759 3.960 0.029 0.000 0.260 74 G HA3 -0.219 3.759 3.960 0.029 0.000 0.260 74 G C 0.247 175.153 174.900 0.010 0.000 0.977 74 G CA 0.178 45.283 45.100 0.008 0.000 0.641 74 G HN 0.593 nan 8.290 nan 0.000 0.533 75 K N 0.540 120.950 120.400 0.017 0.000 2.118 75 K HA 0.501 4.838 4.320 0.029 0.000 0.264 75 K C 0.190 176.799 176.600 0.015 0.000 1.000 75 K CA -0.272 56.027 56.287 0.021 0.000 0.929 75 K CB 1.309 33.830 32.500 0.035 0.000 1.021 75 K HN 0.099 nan 8.250 nan 0.000 0.463 76 T N 1.513 116.075 114.554 0.014 0.000 2.904 76 T HA 0.183 4.550 4.350 0.029 0.000 0.290 76 T C 1.899 176.610 174.700 0.019 0.000 1.018 76 T CA -0.488 61.611 62.100 -0.001 0.000 1.075 76 T CB 0.402 69.268 68.868 -0.004 0.000 0.986 76 T HN 0.427 nan 8.240 nan 0.000 0.523 77 L N 3.252 124.466 121.223 -0.016 0.000 2.013 77 L HA -0.070 4.287 4.340 0.029 0.000 0.212 77 L C 2.781 179.720 176.870 0.115 0.000 1.073 77 L CA 1.807 56.650 54.840 0.004 0.000 0.753 77 L CB -0.949 41.058 42.059 -0.087 0.000 0.890 77 L HN 0.861 nan 8.230 nan 0.000 0.432 78 G N -0.974 107.881 108.800 0.092 0.000 2.564 78 G HA2 -0.195 3.782 3.960 0.029 0.000 0.216 78 G HA3 -0.195 3.782 3.960 0.029 0.000 0.216 78 G C 1.386 176.383 174.900 0.162 0.000 1.124 78 G CA 0.249 45.443 45.100 0.156 0.000 0.764 78 G HN 0.383 nan 8.290 nan 0.000 0.550 79 E N -0.240 120.041 120.200 0.136 0.000 2.474 79 E HA -0.003 4.364 4.350 0.029 0.000 0.194 79 E C 1.830 178.478 176.600 0.080 0.000 1.041 79 E CA -0.093 56.353 56.400 0.077 0.000 0.874 79 E CB -0.064 29.668 29.700 0.054 0.000 0.914 79 E HN 0.817 nan 8.360 nan 0.000 0.498 80 Y N 1.663 121.970 120.300 0.012 0.000 2.096 80 Y HA -0.294 4.273 4.550 0.029 0.000 0.278 80 Y C 1.870 177.785 175.900 0.025 0.000 1.192 80 Y CA 1.595 59.707 58.100 0.019 0.000 1.143 80 Y CB -0.474 37.998 38.460 0.019 0.000 0.963 80 Y HN -0.163 nan 8.280 nan 0.000 0.505 81 K N 0.306 120.253 120.400 -0.755 0.000 2.097 81 K HA -0.149 4.188 4.320 0.029 0.000 0.206 81 K C 1.699 178.178 176.600 -0.201 0.000 1.049 81 K CA 1.422 57.381 56.287 -0.547 0.000 0.933 81 K CB -0.329 31.844 32.500 -0.544 0.000 0.717 81 K HN 0.426 nan 8.250 nan 0.000 0.442 82 N N 0.865 119.482 118.700 -0.139 0.000 2.188 82 N HA -0.102 4.655 4.740 0.029 0.000 0.184 82 N C 1.941 177.442 175.510 -0.016 0.000 1.018 82 N CA 0.824 53.838 53.050 -0.060 0.000 0.858 82 N CB -0.311 38.153 38.487 -0.040 0.000 0.989 82 N HN -0.045 nan 8.380 nan 0.000 0.426 83 V N 1.954 121.874 119.914 0.009 0.000 2.261 83 V HA -0.180 3.958 4.120 0.029 0.000 0.246 83 V C 2.420 178.550 176.094 0.061 0.000 1.047 83 V CA 1.227 63.556 62.300 0.048 0.000 1.015 83 V CB -0.630 31.241 31.823 0.079 0.000 0.642 83 V HN 0.213 nan 8.190 nan 0.000 0.446 84 L N -0.183 121.075 121.223 0.059 0.000 2.042 84 L HA -0.204 4.154 4.340 0.029 0.000 0.210 84 L C 2.604 179.512 176.870 0.065 0.000 1.076 84 L CA 2.047 56.932 54.840 0.076 0.000 0.749 84 L CB -1.209 40.896 42.059 0.077 0.000 0.893 84 L HN 0.364 nan 8.230 nan 0.000 0.432 85 T N 0.168 114.740 114.554 0.030 0.000 2.777 85 T HA -0.161 4.206 4.350 0.029 0.000 0.266 85 T C 1.832 176.552 174.700 0.034 0.000 1.040 85 T CA 1.148 63.263 62.100 0.026 0.000 1.141 85 T CB -0.241 68.626 68.868 -0.002 0.000 0.868 85 T HN 0.107 nan 8.240 nan 0.000 0.444 86 L N 1.716 122.957 121.223 0.030 0.000 1.970 86 L HA -0.087 4.270 4.340 0.029 0.000 0.212 86 L C 2.486 179.386 176.870 0.049 0.000 1.071 86 L CA 1.650 56.504 54.840 0.023 0.000 0.751 86 L CB -1.035 41.038 42.059 0.022 0.000 0.889 86 L HN 0.090 nan 8.230 nan 0.000 0.432 87 V N 0.208 120.192 119.914 0.118 0.000 2.250 87 V HA -0.379 3.758 4.120 0.029 0.000 0.250 87 V C 2.773 179.027 176.094 0.267 0.000 1.060 87 V CA 2.351 64.802 62.300 0.252 0.000 1.030 87 V CB -0.891 31.073 31.823 0.235 0.000 0.643 87 V HN 0.549 nan 8.190 nan 0.000 0.445 88 R N 0.095 120.693 120.500 0.163 0.000 2.097 88 R HA -0.227 4.131 4.340 0.029 0.000 0.236 88 R C 2.338 178.701 176.300 0.104 0.000 1.135 88 R CA 2.304 58.487 56.100 0.138 0.000 0.934 88 R CB -0.391 29.964 30.300 0.091 0.000 0.846 88 R HN 0.559 nan 8.270 nan 0.000 0.431 89 N N -0.179 118.549 118.700 0.048 0.000 2.043 89 N HA -0.147 4.610 4.740 0.029 0.000 0.193 89 N C 1.771 177.251 175.510 -0.051 0.000 1.037 89 N CA 2.186 55.237 53.050 0.001 0.000 0.851 89 N CB -0.949 37.527 38.487 -0.017 0.000 1.027 89 N HN 0.257 nan 8.380 nan 0.000 0.422 90 T N 0.559 115.033 114.554 -0.133 0.000 2.624 90 T HA -0.154 4.213 4.350 0.029 0.000 0.268 90 T C 0.981 175.406 174.700 -0.459 0.000 1.041 90 T CA 1.345 63.207 62.100 -0.397 0.000 1.159 90 T CB -0.384 68.052 68.868 -0.720 0.000 0.863 90 T HN 0.252 nan 8.240 nan 0.000 0.434 91 F N 0.465 120.427 119.950 0.018 0.000 2.750 91 F HA 0.617 5.161 4.527 0.028 0.000 0.297 91 F C 1.723 177.533 175.800 0.016 0.000 1.138 91 F CA -0.664 57.348 58.000 0.019 0.000 1.346 91 F CB -0.626 38.389 39.000 0.026 0.000 0.965 91 F HN 0.065 nan 8.300 nan 0.000 0.514 92 A N 0.857 123.750 122.820 0.121 0.000 1.884 92 A HA -0.286 4.052 4.320 0.029 0.000 0.219 92 A C 2.176 179.801 177.584 0.068 0.000 1.197 92 A CA 2.684 54.769 52.037 0.081 0.000 0.637 92 A CB -1.427 17.598 19.000 0.042 0.000 0.827 92 A HN 0.482 nan 8.150 nan 0.000 0.450 93 D N -0.697 119.739 120.400 0.060 0.000 2.230 93 D HA -0.329 4.328 4.640 0.029 0.000 0.189 93 D C 1.993 178.323 176.300 0.051 0.000 1.006 93 D CA 2.394 56.422 54.000 0.048 0.000 0.853 93 D CB -0.624 40.203 40.800 0.046 0.000 0.959 93 D HN 0.531 nan 8.370 nan 0.000 0.449 94 R N 0.429 120.974 120.500 0.075 0.000 2.338 94 R HA -0.150 4.207 4.340 0.029 0.000 0.272 94 R C 0.291 176.615 176.300 0.040 0.000 1.180 94 R CA 1.822 57.962 56.100 0.067 0.000 1.020 94 R CB -0.333 30.021 30.300 0.091 0.000 0.885 94 R HN 0.562 nan 8.270 nan 0.000 0.488 95 D N -1.622 118.795 120.400 0.028 0.000 3.035 95 D HA 0.222 4.879 4.640 0.029 0.000 0.290 95 D C 0.299 176.595 176.300 -0.006 0.000 1.360 95 D CA 0.220 54.221 54.000 0.000 0.000 0.862 95 D CB 0.737 41.524 40.800 -0.022 0.000 1.078 95 D HN 0.202 nan 8.370 nan 0.000 0.487 96 A N 0.125 122.947 122.820 0.003 0.000 2.016 96 A HA 0.169 4.506 4.320 0.029 0.000 0.217 96 A C 2.147 179.725 177.584 -0.010 0.000 1.162 96 A CA 1.191 53.229 52.037 0.000 0.000 0.662 96 A CB -0.251 18.754 19.000 0.008 0.000 0.812 96 A HN 0.381 nan 8.150 nan 0.000 0.450 97 G N -1.479 107.311 108.800 -0.016 0.000 2.603 97 G HA2 0.417 4.395 3.960 0.029 0.000 0.214 97 G HA3 0.417 4.395 3.960 0.029 0.000 0.214 97 G C 1.040 175.913 174.900 -0.045 0.000 1.140 97 G CA 0.660 45.744 45.100 -0.026 0.000 0.800 97 G HN 1.603 nan 8.290 nan 0.000 0.533 98 G N -0.204 108.563 108.800 -0.054 0.000 2.615 98 G HA2 -0.264 3.713 3.960 0.029 0.000 0.218 98 G HA3 -0.264 3.713 3.960 0.029 0.000 0.218 98 G C 0.837 175.668 174.900 -0.115 0.000 1.339 98 G CA 0.326 45.375 45.100 -0.085 0.000 0.884 98 G HN 0.341 nan 8.290 nan 0.000 0.559 99 R N 0.828 121.233 120.500 -0.160 0.000 2.105 99 R HA 0.164 4.521 4.340 0.029 0.000 0.239 99 R C 1.748 177.930 176.300 -0.197 0.000 1.135 99 R CA 2.756 58.727 56.100 -0.216 0.000 0.967 99 R CB -0.902 29.239 30.300 -0.264 0.000 0.861 99 R HN 2.607 nan 8.270 nan 0.000 0.442 100 G N -0.866 107.840 108.800 -0.157 0.000 2.698 100 G HA2 -0.241 3.736 3.960 0.029 0.000 0.225 100 G HA3 -0.241 3.736 3.960 0.029 0.000 0.225 100 G C 0.016 174.827 174.900 -0.149 0.000 1.345 100 G CA -0.217 44.789 45.100 -0.156 0.000 0.871 100 G HN 0.237 nan 8.290 nan 0.000 0.540 101 L N 0.695 121.838 121.223 -0.134 0.000 2.728 101 L HA 0.245 4.602 4.340 0.029 0.000 0.238 101 L C 1.231 178.058 176.870 -0.072 0.000 1.143 101 L CA -0.203 54.614 54.840 -0.039 0.000 0.937 101 L CB 0.055 42.165 42.059 0.086 0.000 1.225 101 L HN 0.421 nan 8.230 nan 0.000 0.507 102 Q N -0.004 119.582 119.800 -0.356 0.000 2.316 102 Q HA 0.106 4.463 4.340 0.029 0.000 0.215 102 Q C 1.534 177.369 176.000 -0.275 0.000 1.020 102 Q CA 0.468 55.927 55.803 -0.574 0.000 0.970 102 Q CB 0.929 28.973 28.738 -1.155 0.000 1.187 102 Q HN 0.203 nan 8.270 nan 0.000 0.546 103 T N -2.459 112.036 114.554 -0.097 0.000 2.962 103 T HA -0.037 4.330 4.350 0.029 0.000 0.270 103 T C 0.752 175.568 174.700 0.193 0.000 1.088 103 T CA 0.791 62.978 62.100 0.144 0.000 1.127 103 T CB -0.320 68.735 68.868 0.312 0.000 0.883 103 T HN 0.430 nan 8.240 nan 0.000 0.493 104 F N -0.123 119.848 119.950 0.035 0.000 2.523 104 F HA 0.707 5.251 4.527 0.029 0.000 0.329 104 F C -0.301 175.458 175.800 -0.068 0.000 1.061 104 F CA -2.051 55.967 58.000 0.031 0.000 0.967 104 F CB 0.775 39.805 39.000 0.051 0.000 1.218 104 F HN -0.247 nan 8.300 nan 0.000 0.480 105 D N 2.165 122.583 120.400 0.029 0.000 2.343 105 D HA 0.169 4.826 4.640 0.029 0.000 0.255 105 D C 0.264 176.602 176.300 0.063 0.000 1.187 105 D CA 0.062 53.988 54.000 -0.123 0.000 0.875 105 D CB 1.176 41.783 40.800 -0.322 0.000 1.136 105 D HN 0.705 nan 8.370 nan 0.000 0.469 106 L N 3.806 124.995 121.223 -0.056 0.000 2.688 106 L HA 0.230 4.587 4.340 0.029 0.000 0.234 106 L C 1.388 178.287 176.870 0.049 0.000 1.192 106 L CA -0.129 54.720 54.840 0.015 0.000 0.984 106 L CB -0.175 41.835 42.059 -0.081 0.000 1.232 106 L HN 0.043 nan 8.230 nan 0.000 0.465 107 R N -0.951 119.583 120.500 0.058 0.000 2.583 107 R HA 0.398 4.755 4.340 0.029 0.000 0.268 107 R C 0.607 176.972 176.300 0.109 0.000 1.101 107 R CA 0.034 56.131 56.100 -0.005 0.000 1.180 107 R CB 1.032 31.234 30.300 -0.165 0.000 1.128 107 R HN -0.012 nan 8.270 nan 0.000 0.568 108 T N -1.028 113.551 114.554 0.041 0.000 3.330 108 T HA -0.014 4.353 4.350 0.029 0.000 0.240 108 T C 1.636 176.370 174.700 0.057 0.000 0.988 108 T CA 0.293 62.456 62.100 0.105 0.000 1.253 108 T CB -0.133 68.778 68.868 0.073 0.000 1.163 108 T HN 0.507 nan 8.240 nan 0.000 0.382 109 T N 2.772 117.339 114.554 0.022 0.000 2.699 109 T HA -0.085 4.282 4.350 0.029 0.000 0.268 109 T C 1.916 176.629 174.700 0.022 0.000 1.036 109 T CA 1.108 63.227 62.100 0.032 0.000 1.147 109 T CB -0.416 68.504 68.868 0.086 0.000 0.862 109 T HN 0.075 nan 8.240 nan 0.000 0.446 110 I N 0.746 121.285 120.570 -0.052 0.000 2.208 110 I HA -0.180 4.007 4.170 0.029 0.000 0.245 110 I C 2.090 178.197 176.117 -0.018 0.000 1.097 110 I CA 1.529 62.785 61.300 -0.072 0.000 1.363 110 I CB -0.397 37.501 38.000 -0.170 0.000 1.051 110 I HN 0.411 nan 8.210 nan 0.000 0.413 111 H N -1.554 117.586 119.070 0.118 0.000 2.321 111 H HA -0.142 4.431 4.556 0.029 0.000 0.300 111 H C 2.336 177.725 175.328 0.102 0.000 1.087 111 H CA 1.729 57.861 56.048 0.140 0.000 1.319 111 H CB -0.305 29.540 29.762 0.139 0.000 1.379 111 H HN 0.159 nan 8.280 nan 0.000 0.501 112 V N 0.389 120.406 119.914 0.173 0.000 2.282 112 V HA -0.292 3.845 4.120 0.029 0.000 0.249 112 V C 2.406 178.549 176.094 0.081 0.000 1.057 112 V CA 1.796 64.142 62.300 0.078 0.000 1.032 112 V CB -0.519 31.292 31.823 -0.020 0.000 0.645 112 V HN 0.272 nan 8.190 nan 0.000 0.447 113 V N -0.363 119.606 119.914 0.091 0.000 2.255 113 V HA -0.313 3.824 4.120 0.029 0.000 0.247 113 V C 2.537 178.697 176.094 0.110 0.000 1.051 113 V CA 2.712 65.073 62.300 0.101 0.000 1.018 113 V CB -1.231 30.654 31.823 0.103 0.000 0.641 113 V HN 0.623 nan 8.190 nan 0.000 0.445 114 T N 0.337 114.967 114.554 0.126 0.000 2.737 114 T HA -0.175 4.192 4.350 0.029 0.000 0.269 114 T C 1.855 176.617 174.700 0.103 0.000 1.040 114 T CA 1.588 63.761 62.100 0.121 0.000 1.142 114 T CB -0.711 68.246 68.868 0.148 0.000 0.861 114 T HN 0.666 nan 8.240 nan 0.000 0.456 115 G N 1.405 110.274 108.800 0.115 0.000 2.453 115 G HA2 -0.161 3.816 3.960 0.029 0.000 0.215 115 G HA3 -0.161 3.816 3.960 0.029 0.000 0.215 115 G C 1.505 176.443 174.900 0.063 0.000 1.201 115 G CA 0.698 45.852 45.100 0.090 0.000 0.784 115 G HN 0.500 nan 8.290 nan 0.000 0.545 116 I N 0.555 121.164 120.570 0.066 0.000 2.163 116 I HA -0.185 4.002 4.170 0.029 0.000 0.243 116 I C 2.664 178.822 176.117 0.069 0.000 1.085 116 I CA 1.539 62.876 61.300 0.062 0.000 1.347 116 I CB -0.287 37.758 38.000 0.076 0.000 1.044 116 I HN 0.331 nan 8.210 nan 0.000 0.408 117 E N 1.321 121.576 120.200 0.092 0.000 2.048 117 E HA -0.337 4.030 4.350 0.029 0.000 0.202 117 E C 2.267 178.897 176.600 0.051 0.000 1.021 117 E CA 1.904 58.370 56.400 0.109 0.000 0.825 117 E CB -0.118 29.657 29.700 0.124 0.000 0.756 117 E HN 0.507 nan 8.360 nan 0.000 0.454 118 A N 0.947 123.787 122.820 0.032 0.000 1.908 118 A HA -0.137 4.200 4.320 0.029 0.000 0.218 118 A C 2.355 179.920 177.584 -0.031 0.000 1.181 118 A CA 2.159 54.192 52.037 -0.006 0.000 0.627 118 A CB -0.721 18.278 19.000 -0.002 0.000 0.818 118 A HN 0.449 nan 8.150 nan 0.000 0.445 119 A N -1.188 121.625 122.820 -0.012 0.000 1.929 119 A HA -0.016 4.321 4.320 0.029 0.000 0.216 119 A C 2.168 179.728 177.584 -0.040 0.000 1.176 119 A CA 1.718 53.740 52.037 -0.024 0.000 0.628 119 A CB -0.422 18.573 19.000 -0.008 0.000 0.816 119 A HN 0.414 nan 8.150 nan 0.000 0.444 120 M N -0.293 119.288 119.600 -0.031 0.000 2.086 120 M HA -0.051 4.446 4.480 0.029 0.000 0.261 120 M C 2.192 178.380 176.300 -0.187 0.000 1.067 120 M CA 1.285 56.543 55.300 -0.071 0.000 1.116 120 M CB -1.375 31.225 32.600 -0.000 0.000 1.348 120 M HN 0.391 nan 8.290 nan 0.000 0.407 121 L N -0.155 120.947 121.223 -0.202 0.000 2.042 121 L HA -0.256 4.101 4.340 0.029 0.000 0.210 121 L C 2.311 179.068 176.870 -0.187 0.000 1.076 121 L CA 1.341 56.028 54.840 -0.254 0.000 0.749 121 L CB -0.761 41.203 42.059 -0.158 0.000 0.893 121 L HN 0.292 nan 8.230 nan 0.000 0.432 122 D N 0.395 120.712 120.400 -0.139 0.000 2.104 122 D HA -0.199 4.459 4.640 0.029 0.000 0.194 122 D C 2.310 178.544 176.300 -0.110 0.000 0.994 122 D CA 1.402 55.325 54.000 -0.128 0.000 0.830 122 D CB -0.043 40.699 40.800 -0.098 0.000 0.959 122 D HN 0.211 nan 8.370 nan 0.000 0.452 123 L N -0.264 120.910 121.223 -0.082 0.000 2.017 123 L HA -0.164 4.193 4.340 0.029 0.000 0.208 123 L C 2.611 179.478 176.870 -0.005 0.000 1.073 123 L CA 0.579 55.403 54.840 -0.027 0.000 0.745 123 L CB -0.411 41.642 42.059 -0.009 0.000 0.894 123 L HN 0.152 nan 8.230 nan 0.000 0.432 124 L N 0.114 121.286 121.223 -0.085 0.000 2.017 124 L HA -0.104 4.253 4.340 0.029 0.000 0.208 124 L C 2.382 179.247 176.870 -0.009 0.000 1.073 124 L CA 2.119 56.922 54.840 -0.060 0.000 0.745 124 L CB -0.988 40.921 42.059 -0.250 0.000 0.894 124 L HN 0.159 nan 8.230 nan 0.000 0.432 125 G N -1.678 107.075 108.800 -0.080 0.000 2.418 125 G HA2 -0.266 3.711 3.960 0.029 0.000 0.217 125 G HA3 -0.266 3.711 3.960 0.029 0.000 0.217 125 G C 1.439 176.304 174.900 -0.059 0.000 1.158 125 G CA 0.750 45.803 45.100 -0.077 0.000 0.771 125 G HN 0.528 nan 8.290 nan 0.000 0.545 126 Q N -0.637 119.120 119.800 -0.072 0.000 2.020 126 Q HA -0.164 4.193 4.340 0.029 0.000 0.202 126 Q C 2.300 178.307 176.000 0.013 0.000 0.982 126 Q CA 1.603 57.332 55.803 -0.123 0.000 0.838 126 Q CB -0.308 28.239 28.738 -0.317 0.000 0.899 126 Q HN 0.721 nan 8.270 nan 0.000 0.423 127 H N 0.749 119.852 119.070 0.055 0.000 2.319 127 H HA -0.081 4.492 4.556 0.028 0.000 0.299 127 H C 1.675 177.039 175.328 0.059 0.000 1.092 127 H CA 1.583 57.697 56.048 0.108 0.000 1.302 127 H CB -0.147 29.663 29.762 0.081 0.000 1.373 127 H HN 0.106 nan 8.280 nan 0.000 0.497 128 L N -0.620 120.560 121.223 -0.071 0.000 2.552 128 L HA 0.147 4.505 4.340 0.029 0.000 0.227 128 L C 1.602 178.417 176.870 -0.092 0.000 1.146 128 L CA 0.511 55.282 54.840 -0.115 0.000 0.858 128 L CB -0.118 41.938 42.059 -0.006 0.000 0.969 128 L HN 0.655 nan 8.230 nan 0.000 0.451 129 G N 1.010 109.765 108.800 -0.076 0.000 2.176 129 G HA2 -0.219 3.758 3.960 0.029 0.000 0.252 129 G HA3 -0.219 3.758 3.960 0.029 0.000 0.252 129 G C 0.065 174.942 174.900 -0.039 0.000 1.024 129 G CA 0.299 45.366 45.100 -0.055 0.000 0.755 129 G HN 0.331 nan 8.290 nan 0.000 0.507 130 V N -3.100 116.790 119.914 -0.039 0.000 3.078 130 V HA 0.874 5.011 4.120 0.029 0.000 0.311 130 V C 0.150 176.221 176.094 -0.038 0.000 1.138 130 V CA -1.088 61.195 62.300 -0.028 0.000 1.007 130 V CB 1.793 33.604 31.823 -0.019 0.000 1.045 130 V HN 0.721 nan 8.190 nan 0.000 0.432 131 N N 1.420 120.113 118.700 -0.011 0.000 2.354 131 N HA 0.190 4.947 4.740 0.029 0.000 0.246 131 N C 0.836 176.290 175.510 -0.093 0.000 1.285 131 N CA 0.143 53.184 53.050 -0.015 0.000 0.925 131 N CB 0.895 39.481 38.487 0.165 0.000 1.174 131 N HN 0.447 nan 8.380 nan 0.000 0.478 132 V N 0.019 119.722 119.914 -0.351 0.000 2.407 132 V HA -0.219 3.918 4.120 0.029 0.000 0.248 132 V C 2.428 178.504 176.094 -0.031 0.000 1.055 132 V CA 2.296 64.418 62.300 -0.297 0.000 1.049 132 V CB -1.485 30.036 31.823 -0.504 0.000 0.662 132 V HN 0.870 nan 8.190 nan 0.000 0.455 133 A N -0.400 122.560 122.820 0.233 0.000 1.948 133 A HA -0.259 4.078 4.320 0.029 0.000 0.220 133 A C 2.445 180.069 177.584 0.067 0.000 1.177 133 A CA 2.416 54.571 52.037 0.196 0.000 0.636 133 A CB -0.720 18.412 19.000 0.219 0.000 0.815 133 A HN 0.519 nan 8.150 nan 0.000 0.449 134 S N -0.610 115.120 115.700 0.050 0.000 2.474 134 S HA 0.045 4.532 4.470 0.029 0.000 0.235 134 S C 1.353 175.958 174.600 0.008 0.000 0.997 134 S CA 0.936 59.146 58.200 0.017 0.000 0.949 134 S CB -0.256 62.951 63.200 0.011 0.000 0.766 134 S HN 0.523 nan 8.310 nan 0.000 0.517 135 L N 0.731 121.957 121.223 0.005 0.000 2.607 135 L HA 0.318 4.675 4.340 0.029 0.000 0.228 135 L C -0.298 176.591 176.870 0.032 0.000 1.123 135 L CA 0.154 55.002 54.840 0.012 0.000 0.890 135 L CB -0.072 41.976 42.059 -0.018 0.000 1.103 135 L HN 0.157 nan 8.230 nan 0.000 0.468 136 L N -1.191 120.044 121.223 0.020 0.000 2.334 136 L HA 0.646 5.003 4.340 0.029 0.000 0.273 136 L C 1.257 178.121 176.870 -0.011 0.000 1.013 136 L CA -0.401 54.450 54.840 0.018 0.000 0.816 136 L CB 1.472 43.538 42.059 0.012 0.000 1.278 136 L HN 0.124 nan 8.230 nan 0.000 0.431 137 G N 1.536 110.327 108.800 -0.015 0.000 2.672 137 G HA2 -0.336 3.641 3.960 0.029 0.000 0.324 137 G HA3 -0.336 3.641 3.960 0.029 0.000 0.324 137 G C 0.326 175.207 174.900 -0.033 0.000 1.286 137 G CA 0.632 45.709 45.100 -0.039 0.000 1.004 137 G HN 0.735 nan 8.290 nan 0.000 0.548 138 D N 3.057 123.428 120.400 -0.050 0.000 2.395 138 D HA 0.457 5.114 4.640 0.029 0.000 0.226 138 D C 1.338 177.615 176.300 -0.038 0.000 1.146 138 D CA 1.744 55.721 54.000 -0.039 0.000 0.830 138 D CB -0.245 40.528 40.800 -0.044 0.000 0.958 138 D HN 1.467 nan 8.370 nan 0.000 0.501 139 G N 1.146 109.926 108.800 -0.033 0.000 2.698 139 G HA2 -0.253 3.724 3.960 0.029 0.000 0.225 139 G HA3 -0.253 3.724 3.960 0.029 0.000 0.225 139 G C -0.304 174.574 174.900 -0.037 0.000 1.345 139 G CA -0.813 44.273 45.100 -0.025 0.000 0.871 139 G HN 0.293 nan 8.290 nan 0.000 0.540 140 Q N 0.089 119.875 119.800 -0.024 0.000 2.289 140 Q HA 0.319 4.676 4.340 0.029 0.000 0.273 140 Q C 1.219 177.189 176.000 -0.050 0.000 1.029 140 Q CA 0.169 55.955 55.803 -0.029 0.000 0.896 140 Q CB 0.380 29.112 28.738 -0.010 0.000 1.182 140 Q HN 0.532 nan 8.270 nan 0.000 0.385 141 Q N 3.263 123.021 119.800 -0.070 0.000 2.392 141 Q HA 0.127 4.484 4.340 0.029 0.000 0.219 141 Q C -0.032 175.926 176.000 -0.069 0.000 0.895 141 Q CA 0.651 56.404 55.803 -0.085 0.000 0.929 141 Q CB 0.858 29.517 28.738 -0.130 0.000 1.077 141 Q HN 0.657 nan 8.270 nan 0.000 0.532 142 R N -0.873 119.592 120.500 -0.059 0.000 2.734 142 R HA 0.477 4.834 4.340 0.029 0.000 0.271 142 R C 0.162 176.432 176.300 -0.050 0.000 1.021 142 R CA -0.149 55.922 56.100 -0.048 0.000 0.893 142 R CB 0.498 30.775 30.300 -0.038 0.000 1.244 142 R HN -0.099 nan 8.270 nan 0.000 0.464 143 S N -1.347 114.324 115.700 -0.048 0.000 2.539 143 S HA 0.096 4.583 4.470 0.029 0.000 0.221 143 S C -0.181 174.376 174.600 -0.072 0.000 0.987 143 S CA -0.195 57.968 58.200 -0.061 0.000 0.929 143 S CB -0.235 62.933 63.200 -0.053 0.000 0.832 143 S HN 0.683 nan 8.310 nan 0.000 0.492 144 E N -0.099 120.070 120.200 -0.053 0.000 2.372 144 E HA 0.611 4.978 4.350 0.029 0.000 0.279 144 E C -1.818 174.775 176.600 -0.011 0.000 0.946 144 E CA -1.156 55.217 56.400 -0.045 0.000 0.769 144 E CB 1.895 31.572 29.700 -0.039 0.000 1.230 144 E HN -0.024 nan 8.360 nan 0.000 0.442 145 V N 1.684 121.604 119.914 0.010 0.000 2.409 145 V HA 0.260 4.398 4.120 0.029 0.000 0.291 145 V C -0.245 175.897 176.094 0.080 0.000 1.020 145 V CA -0.716 61.620 62.300 0.061 0.000 0.848 145 V CB 1.347 33.231 31.823 0.102 0.000 0.990 145 V HN 0.804 nan 8.190 nan 0.000 0.430 146 E N 5.320 125.566 120.200 0.077 0.000 2.259 146 E HA 0.358 4.725 4.350 0.029 0.000 0.281 146 E C -0.576 176.085 176.600 0.101 0.000 1.037 146 E CA -0.402 56.043 56.400 0.076 0.000 0.854 146 E CB 0.637 30.369 29.700 0.053 0.000 1.051 146 E HN 0.491 nan 8.360 nan 0.000 0.409 147 M N 4.644 124.328 119.600 0.140 0.000 2.472 147 M HA 0.286 4.783 4.480 0.029 0.000 0.331 147 M C -0.598 175.783 176.300 0.135 0.000 1.170 147 M CA -1.197 54.208 55.300 0.174 0.000 1.009 147 M CB 0.898 33.679 32.600 0.302 0.000 1.672 147 M HN 0.458 nan 8.290 nan 0.000 0.453 148 L N 0.373 121.548 121.223 -0.080 0.000 2.399 148 L HA 0.891 5.248 4.340 0.029 0.000 0.265 148 L C 0.523 176.865 176.870 -0.880 0.000 1.089 148 L CA -0.467 54.164 54.840 -0.349 0.000 0.802 148 L CB -0.097 41.773 42.059 -0.315 0.000 1.180 148 L HN 0.735 nan 8.230 nan 0.000 0.454 149 G N 0.363 108.283 108.800 -1.467 0.000 2.391 149 G HA2 0.251 4.228 3.960 0.029 0.000 0.305 149 G HA3 0.251 4.228 3.960 0.029 0.000 0.305 149 G C -1.008 173.575 174.900 -0.529 0.000 1.072 149 G CA -0.178 43.851 45.100 -1.785 0.000 1.016 149 G HN 0.568 nan 8.290 nan 0.000 0.418 150 Y N 4.731 124.754 120.300 -0.462 0.000 2.600 150 Y HA 0.352 4.919 4.550 0.030 0.000 0.351 150 Y C 0.371 176.372 175.900 0.169 0.000 1.042 150 Y CA -1.435 56.583 58.100 -0.137 0.000 1.333 150 Y CB -0.004 38.411 38.460 -0.074 0.000 1.172 150 Y HN 0.312 nan 8.280 nan 0.000 0.517 151 L N 5.771 127.220 121.223 0.377 0.000 2.375 151 L HA 0.463 4.821 4.340 0.029 0.000 0.271 151 L C -0.727 176.232 176.870 0.149 0.000 1.107 151 L CA -0.387 54.660 54.840 0.345 0.000 0.806 151 L CB 0.845 42.958 42.059 0.088 0.000 1.146 151 L HN 0.357 nan 8.230 nan 0.000 0.447 152 F N 0.105 120.153 119.950 0.162 0.000 2.626 152 F HA 0.467 5.012 4.527 0.029 0.000 0.311 152 F C -0.348 175.358 175.800 -0.155 0.000 1.088 152 F CA -0.492 57.449 58.000 -0.098 0.000 0.949 152 F CB 1.757 40.556 39.000 -0.336 0.000 1.322 152 F HN 0.085 nan 8.300 nan 0.000 0.461 153 F N 1.973 122.047 119.950 0.207 0.000 2.412 153 F HA 0.496 5.040 4.527 0.028 0.000 0.348 153 F C 0.052 175.881 175.800 0.047 0.000 1.102 153 F CA -0.594 57.477 58.000 0.118 0.000 1.196 153 F CB 0.780 39.824 39.000 0.073 0.000 1.144 153 F HN -0.082 nan 8.300 nan 0.000 0.541 154 V N 3.166 123.201 119.914 0.202 0.000 2.417 154 V HA 0.589 4.727 4.120 0.029 0.000 0.291 154 V C 0.524 176.611 176.094 -0.011 0.000 1.024 154 V CA -0.974 61.334 62.300 0.013 0.000 0.861 154 V CB 1.180 33.009 31.823 0.010 0.000 0.985 154 V HN 0.909 nan 8.190 nan 0.000 0.436 155 G N 2.267 111.002 108.800 -0.109 0.000 2.572 155 G HA2 0.163 4.140 3.960 0.029 0.000 0.261 155 G HA3 0.163 4.140 3.960 0.029 0.000 0.261 155 G C -0.046 174.760 174.900 -0.156 0.000 1.197 155 G CA -0.536 44.490 45.100 -0.122 0.000 0.870 155 G HN 0.786 nan 8.290 nan 0.000 0.548 156 N N 0.096 118.726 118.700 -0.116 0.000 2.402 156 N HA 0.027 4.784 4.740 0.029 0.000 0.259 156 N C 1.938 177.352 175.510 -0.160 0.000 1.167 156 N CA -0.441 52.543 53.050 -0.109 0.000 0.949 156 N CB 0.358 38.809 38.487 -0.060 0.000 1.212 156 N HN 0.613 nan 8.380 nan 0.000 0.493 157 R N 3.132 123.501 120.500 -0.219 0.000 2.193 157 R HA -0.132 4.225 4.340 0.029 0.000 0.229 157 R C 0.836 177.079 176.300 -0.095 0.000 1.110 157 R CA 1.096 57.047 56.100 -0.248 0.000 0.988 157 R CB -0.117 30.023 30.300 -0.266 0.000 0.871 157 R HN 0.447 nan 8.270 nan 0.000 0.458 158 K N 0.722 121.076 120.400 -0.076 0.000 2.439 158 K HA 0.079 4.416 4.320 0.029 0.000 0.197 158 K C 1.622 178.195 176.600 -0.045 0.000 1.041 158 K CA 0.881 57.139 56.287 -0.049 0.000 0.970 158 K CB 0.247 32.725 32.500 -0.037 0.000 0.773 158 K HN 0.292 nan 8.250 nan 0.000 0.479 159 A N 1.282 124.073 122.820 -0.047 0.000 2.278 159 A HA 0.011 4.349 4.320 0.029 0.000 0.212 159 A C 0.775 178.342 177.584 -0.029 0.000 1.213 159 A CA 0.498 52.522 52.037 -0.021 0.000 0.840 159 A CB -0.268 18.728 19.000 -0.008 0.000 0.866 159 A HN 0.295 nan 8.150 nan 0.000 0.489 160 T N -4.871 109.619 114.554 -0.106 0.000 2.901 160 T HA 0.592 4.959 4.350 0.029 0.000 0.293 160 T C -2.812 171.707 174.700 -0.302 0.000 1.084 160 T CA -1.417 60.493 62.100 -0.316 0.000 1.008 160 T CB 2.142 70.814 68.868 -0.326 0.000 1.170 160 T HN -0.084 nan 8.240 nan 0.000 0.509 161 P HA 0.330 nan 4.420 nan 0.000 0.261 161 P C 0.085 177.251 177.300 -0.223 0.000 1.268 161 P CA -0.228 62.712 63.100 -0.267 0.000 0.833 161 P CB -0.077 31.491 31.700 -0.220 0.000 1.231 162 L N 2.175 123.234 121.223 -0.273 0.000 2.439 162 L HA 0.223 4.580 4.340 0.029 0.000 0.269 162 L C -1.411 175.347 176.870 -0.186 0.000 1.179 162 L CA -1.865 52.832 54.840 -0.239 0.000 0.828 162 L CB -0.365 41.487 42.059 -0.346 0.000 1.106 162 L HN -0.183 nan 8.230 nan 0.000 0.467 163 P HA 0.024 nan 4.420 nan 0.000 0.238 163 P C -0.912 176.197 177.300 -0.319 0.000 1.714 163 P CA -0.027 62.950 63.100 -0.205 0.000 0.908 163 P CB -0.543 31.083 31.700 -0.122 0.000 1.893 164 Y N 0.404 120.574 120.300 -0.217 0.000 2.442 164 Y HA 0.044 4.611 4.550 0.028 0.000 0.330 164 Y C 1.780 177.569 175.900 -0.186 0.000 1.129 164 Y CA -0.017 57.958 58.100 -0.208 0.000 1.365 164 Y CB 0.527 38.897 38.460 -0.151 0.000 1.233 164 Y HN 0.150 nan 8.280 nan 0.000 0.529 165 Q N 1.625 121.396 119.800 -0.048 0.000 2.697 165 Q HA 0.331 4.688 4.340 0.029 0.000 0.196 165 Q C -0.284 175.493 176.000 -0.372 0.000 1.121 165 Q CA 0.194 55.871 55.803 -0.210 0.000 1.151 165 Q CB 0.962 29.536 28.738 -0.274 0.000 1.250 165 Q HN 0.819 nan 8.270 nan 0.000 0.658 166 S N -1.487 113.841 115.700 -0.619 0.000 2.611 166 S HA 0.354 4.841 4.470 0.029 0.000 0.270 166 S C -1.085 173.202 174.600 -0.523 0.000 1.131 166 S CA -0.943 56.823 58.200 -0.724 0.000 0.826 166 S CB 1.238 64.280 63.200 -0.262 0.000 1.095 166 S HN 0.566 nan 8.310 nan 0.000 0.461 167 Q N 0.338 119.980 119.800 -0.263 0.000 2.507 167 Q HA 0.269 4.627 4.340 0.029 0.000 0.317 167 Q C -2.297 173.707 176.000 0.007 0.000 0.798 167 Q CA -1.464 54.292 55.803 -0.078 0.000 1.063 167 Q CB 1.221 29.968 28.738 0.015 0.000 1.410 167 Q HN 0.548 nan 8.270 nan 0.000 0.386 168 P HA -0.190 nan 4.420 nan 0.000 0.219 168 P C 0.069 177.373 177.300 0.006 0.000 1.144 168 P CA 1.414 64.514 63.100 0.000 0.000 0.806 168 P CB 0.345 32.034 31.700 -0.019 0.000 0.771 169 D N -1.312 119.090 120.400 0.003 0.000 2.431 169 D HA 0.055 4.713 4.640 0.029 0.000 0.213 169 D C 0.084 176.397 176.300 0.021 0.000 1.130 169 D CA -0.176 53.829 54.000 0.008 0.000 0.834 169 D CB -0.017 40.783 40.800 -0.000 0.000 0.985 169 D HN 0.207 nan 8.370 nan 0.000 0.504 170 D N 0.615 121.037 120.400 0.037 0.000 2.472 170 D HA -0.039 4.618 4.640 0.029 0.000 0.237 170 D C 1.631 177.963 176.300 0.054 0.000 1.141 170 D CA 0.208 54.245 54.000 0.062 0.000 0.875 170 D CB 1.035 41.906 40.800 0.118 0.000 1.192 170 D HN -0.120 nan 8.370 nan 0.000 0.450 171 S N 2.058 117.790 115.700 0.053 0.000 2.419 171 S HA -0.171 4.316 4.470 0.029 0.000 0.233 171 S C 1.299 175.911 174.600 0.020 0.000 1.016 171 S CA -0.148 58.072 58.200 0.032 0.000 0.974 171 S CB -0.268 62.949 63.200 0.028 0.000 0.786 171 S HN 0.563 nan 8.310 nan 0.000 0.492 172 C N 3.332 122.652 119.300 0.034 0.000 2.349 172 C HA 0.337 4.814 4.460 0.029 0.000 0.348 172 C C 1.351 176.320 174.990 -0.035 0.000 1.223 172 C CA -0.833 58.155 59.018 -0.050 0.000 1.746 172 C CB -0.981 26.654 27.740 -0.175 0.000 2.360 172 C HN 0.410 nan 8.230 nan 0.000 0.533 173 D N 2.996 123.382 120.400 -0.023 0.000 2.149 173 D HA -0.193 4.464 4.640 0.029 0.000 0.194 173 D C 1.660 177.977 176.300 0.029 0.000 1.001 173 D CA 1.704 55.714 54.000 0.017 0.000 0.849 173 D CB -0.320 40.507 40.800 0.044 0.000 0.939 173 D HN 0.928 nan 8.370 nan 0.000 0.449 174 W N 0.806 122.003 121.300 -0.170 0.000 2.354 174 W HA -0.258 4.419 4.660 0.029 0.000 0.315 174 W C 1.936 178.416 176.519 -0.065 0.000 1.206 174 W CA 1.083 58.324 57.345 -0.173 0.000 1.290 174 W CB -0.672 28.611 29.460 -0.295 0.000 1.152 174 W HN 0.115 nan 8.180 nan 0.000 0.489 175 Y N 0.277 120.423 120.300 -0.256 0.000 2.274 175 Y HA -0.274 4.293 4.550 0.028 0.000 0.290 175 Y C 2.893 178.635 175.900 -0.264 0.000 1.145 175 Y CA 1.518 59.417 58.100 -0.336 0.000 1.203 175 Y CB -0.549 37.863 38.460 -0.079 0.000 0.984 175 Y HN 0.004 nan 8.280 nan 0.000 0.533 176 R N 0.912 121.413 120.500 0.001 0.000 2.055 176 R HA -0.105 4.252 4.340 0.029 0.000 0.226 176 R C 1.988 178.253 176.300 -0.057 0.000 1.135 176 R CA 1.159 57.277 56.100 0.030 0.000 0.959 176 R CB -0.468 29.852 30.300 0.032 0.000 0.854 176 R HN 0.301 nan 8.270 nan 0.000 0.431 177 L N 1.613 122.746 121.223 -0.149 0.000 2.201 177 L HA -0.094 4.263 4.340 0.029 0.000 0.212 177 L C 2.571 179.266 176.870 -0.291 0.000 1.105 177 L CA 1.374 56.124 54.840 -0.149 0.000 0.775 177 L CB -0.460 41.562 42.059 -0.061 0.000 0.913 177 L HN 0.303 nan 8.230 nan 0.000 0.440 178 R N -0.606 119.478 120.500 -0.693 0.000 2.303 178 R HA -0.151 4.206 4.340 0.029 0.000 0.225 178 R C 1.105 177.091 176.300 -0.522 0.000 1.114 178 R CA 1.300 56.890 56.100 -0.851 0.000 1.007 178 R CB -0.624 28.717 30.300 -1.600 0.000 0.861 178 R HN 0.519 nan 8.270 nan 0.000 0.471 179 H N -0.074 118.918 119.070 -0.129 0.000 2.755 179 H HA 0.283 4.856 4.556 0.029 0.000 0.273 179 H C -0.301 174.976 175.328 -0.084 0.000 1.055 179 H CA -0.307 55.690 56.048 -0.084 0.000 1.191 179 H CB 0.561 30.273 29.762 -0.083 0.000 1.536 179 H HN 0.189 nan 8.280 nan 0.000 0.529 180 E N 1.654 121.861 120.200 0.012 0.000 2.214 180 E HA 0.124 4.491 4.350 0.029 0.000 0.274 180 E C 0.171 176.771 176.600 0.001 0.000 0.977 180 E CA -0.553 55.849 56.400 0.004 0.000 0.827 180 E CB 2.043 31.748 29.700 0.008 0.000 1.130 180 E HN 0.294 nan 8.360 nan 0.000 0.394 181 E N 0.890 121.085 120.200 -0.009 0.000 2.534 181 E HA 0.132 4.499 4.350 0.029 0.000 0.264 181 E C -1.109 175.520 176.600 0.050 0.000 0.981 181 E CA 0.184 56.586 56.400 0.004 0.000 0.948 181 E CB 0.374 30.071 29.700 -0.004 0.000 0.934 181 E HN 0.485 nan 8.360 nan 0.000 0.459 182 A N 6.016 128.893 122.820 0.094 0.000 2.604 182 A HA 0.305 4.642 4.320 0.029 0.000 0.285 182 A C -0.425 177.322 177.584 0.272 0.000 1.095 182 A CA -0.623 51.508 52.037 0.157 0.000 0.842 182 A CB 0.884 19.981 19.000 0.162 0.000 1.385 182 A HN 0.580 nan 8.150 nan 0.000 0.404 183 M N 1.563 121.298 119.600 0.226 0.000 2.414 183 M HA 0.169 4.667 4.480 0.029 0.000 0.357 183 M C 0.385 176.801 176.300 0.193 0.000 1.059 183 M CA 0.504 55.930 55.300 0.209 0.000 0.959 183 M CB -0.071 32.547 32.600 0.030 0.000 1.522 183 M HN 0.848 nan 8.290 nan 0.000 0.551 184 T N -3.503 111.203 114.554 0.252 0.000 2.901 184 T HA 0.566 4.933 4.350 0.029 0.000 0.293 184 T C -2.487 172.347 174.700 0.223 0.000 1.084 184 T CA -1.484 60.735 62.100 0.198 0.000 1.008 184 T CB 2.690 71.622 68.868 0.107 0.000 1.170 184 T HN -0.267 nan 8.240 nan 0.000 0.509 185 P HA -0.063 nan 4.420 nan 0.000 0.215 185 P C 1.021 178.372 177.300 0.085 0.000 1.157 185 P CA 1.124 64.303 63.100 0.131 0.000 0.868 185 P CB -0.029 31.733 31.700 0.104 0.000 0.788 186 D N -0.496 119.948 120.400 0.073 0.000 2.116 186 D HA -0.160 4.498 4.640 0.029 0.000 0.193 186 D C 1.989 178.325 176.300 0.060 0.000 0.998 186 D CA 1.784 55.815 54.000 0.052 0.000 0.836 186 D CB -0.882 39.944 40.800 0.044 0.000 0.951 186 D HN 0.070 nan 8.370 nan 0.000 0.449 187 A N 0.436 123.304 122.820 0.081 0.000 1.972 187 A HA -0.110 4.228 4.320 0.029 0.000 0.219 187 A C 2.506 180.142 177.584 0.086 0.000 1.169 187 A CA 1.024 53.113 52.037 0.088 0.000 0.635 187 A CB -0.506 18.559 19.000 0.109 0.000 0.810 187 A HN 0.160 nan 8.150 nan 0.000 0.446 188 V N -0.582 119.375 119.914 0.071 0.000 2.379 188 V HA -0.183 3.954 4.120 0.029 0.000 0.245 188 V C 2.541 178.640 176.094 0.009 0.000 1.044 188 V CA 1.802 64.109 62.300 0.013 0.000 1.036 188 V CB -0.613 31.173 31.823 -0.062 0.000 0.664 188 V HN 0.365 nan 8.190 nan 0.000 0.453 189 V N 0.147 120.073 119.914 0.020 0.000 2.407 189 V HA -0.258 3.879 4.120 0.029 0.000 0.248 189 V C 2.616 178.745 176.094 0.059 0.000 1.055 189 V CA 2.181 64.495 62.300 0.024 0.000 1.049 189 V CB -0.809 31.020 31.823 0.010 0.000 0.662 189 V HN 0.459 nan 8.190 nan 0.000 0.455 190 R N 0.317 120.856 120.500 0.064 0.000 2.083 190 R HA -0.146 4.212 4.340 0.029 0.000 0.237 190 R C 2.077 178.457 176.300 0.133 0.000 1.137 190 R CA 1.838 57.990 56.100 0.086 0.000 0.951 190 R CB -0.763 29.581 30.300 0.074 0.000 0.851 190 R HN 0.487 nan 8.270 nan 0.000 0.434 191 L N -0.526 120.782 121.223 0.142 0.000 2.046 191 L HA -0.102 4.255 4.340 0.029 0.000 0.208 191 L C 2.498 179.494 176.870 0.210 0.000 1.077 191 L CA 1.405 56.387 54.840 0.237 0.000 0.747 191 L CB -0.618 41.597 42.059 0.260 0.000 0.896 191 L HN 0.334 nan 8.230 nan 0.000 0.432 192 A N -0.208 122.649 122.820 0.062 0.000 1.902 192 A HA -0.243 4.094 4.320 0.029 0.000 0.217 192 A C 2.171 179.872 177.584 0.196 0.000 1.181 192 A CA 1.774 53.748 52.037 -0.104 0.000 0.623 192 A CB -0.493 18.184 19.000 -0.539 0.000 0.818 192 A HN 0.436 nan 8.150 nan 0.000 0.443 193 E N -0.458 119.915 120.200 0.288 0.000 2.085 193 E HA -0.153 4.214 4.350 0.029 0.000 0.194 193 E C 2.292 179.092 176.600 0.334 0.000 0.994 193 E CA 1.070 57.700 56.400 0.383 0.000 0.801 193 E CB -0.259 29.567 29.700 0.210 0.000 0.743 193 E HN 0.634 nan 8.360 nan 0.000 0.453 194 A N 1.103 124.078 122.820 0.259 0.000 1.897 194 A HA -0.034 4.303 4.320 0.029 0.000 0.215 194 A C 2.339 180.032 177.584 0.182 0.000 1.181 194 A CA 1.459 53.634 52.037 0.230 0.000 0.620 194 A CB -0.507 18.670 19.000 0.296 0.000 0.821 194 A HN 0.297 nan 8.150 nan 0.000 0.443 195 A N -1.346 121.579 122.820 0.175 0.000 1.902 195 A HA -0.103 4.234 4.320 0.029 0.000 0.217 195 A C 2.136 179.853 177.584 0.221 0.000 1.181 195 A CA 1.675 53.703 52.037 -0.015 0.000 0.623 195 A CB -0.802 18.122 19.000 -0.126 0.000 0.818 195 A HN 0.743 nan 8.150 nan 0.000 0.443 196 Y N 0.767 121.223 120.300 0.260 0.000 2.145 196 Y HA -0.201 4.366 4.550 0.028 0.000 0.286 196 Y C 2.326 178.255 175.900 0.048 0.000 1.145 196 Y CA 2.143 60.380 58.100 0.229 0.000 1.148 196 Y CB -0.395 38.308 38.460 0.406 0.000 0.981 196 Y HN 0.538 nan 8.280 nan 0.000 0.507 197 E N 0.092 120.228 120.200 -0.107 0.000 2.118 197 E HA -0.310 4.057 4.350 0.029 0.000 0.195 197 E C 2.066 178.440 176.600 -0.376 0.000 0.992 197 E CA 1.737 57.980 56.400 -0.261 0.000 0.804 197 E CB -0.166 29.500 29.700 -0.057 0.000 0.741 197 E HN 0.373 nan 8.360 nan 0.000 0.458 198 K N -0.415 119.738 120.400 -0.412 0.000 2.098 198 K HA -0.082 4.255 4.320 0.029 0.000 0.203 198 K C 1.327 177.419 176.600 -0.846 0.000 1.051 198 K CA 1.444 57.325 56.287 -0.677 0.000 0.957 198 K CB -0.187 31.774 32.500 -0.899 0.000 0.738 198 K HN 0.258 nan 8.250 nan 0.000 0.447 199 Y N -1.362 118.637 120.300 -0.502 0.000 2.462 199 Y HA 0.312 4.879 4.550 0.029 0.000 0.253 199 Y C 1.201 176.617 175.900 -0.807 0.000 1.095 199 Y CA -0.007 57.656 58.100 -0.727 0.000 1.283 199 Y CB 0.844 38.653 38.460 -1.086 0.000 1.138 199 Y HN 0.192 nan 8.280 nan 0.000 0.522 200 G N 0.660 109.110 108.800 -0.583 0.000 2.176 200 G HA2 -0.309 3.668 3.960 0.029 0.000 0.252 200 G HA3 -0.309 3.668 3.960 0.029 0.000 0.252 200 G C -0.174 174.650 174.900 -0.127 0.000 1.024 200 G CA -0.351 44.468 45.100 -0.467 0.000 0.755 200 G HN 0.154 nan 8.290 nan 0.000 0.507 201 F N 0.308 120.278 119.950 0.033 0.000 2.595 201 F HA 0.195 4.739 4.527 0.029 0.000 0.359 201 F C 1.636 177.326 175.800 -0.184 0.000 1.147 201 F CA 0.430 58.300 58.000 -0.217 0.000 1.341 201 F CB 0.418 38.984 39.000 -0.723 0.000 1.104 201 F HN 0.032 nan 8.300 nan 0.000 0.603 202 N N 0.540 119.214 118.700 -0.043 0.000 2.454 202 N HA 0.003 4.760 4.740 0.029 0.000 0.177 202 N C -0.428 174.966 175.510 -0.194 0.000 1.049 202 N CA 0.518 53.536 53.050 -0.054 0.000 0.887 202 N CB 0.196 38.688 38.487 0.008 0.000 1.095 202 N HN 0.504 nan 8.380 nan 0.000 0.446 203 D N -0.301 119.897 120.400 -0.337 0.000 2.340 203 D HA 0.446 5.103 4.640 0.029 0.000 0.240 203 D C -0.667 175.197 176.300 -0.727 0.000 1.001 203 D CA -0.225 53.572 54.000 -0.338 0.000 0.888 203 D CB 1.619 42.329 40.800 -0.150 0.000 1.310 203 D HN -0.155 nan 8.370 nan 0.000 0.474 204 F N 0.103 119.910 119.950 -0.238 0.000 2.629 204 F HA 0.455 4.999 4.527 0.028 0.000 0.316 204 F C 0.175 175.796 175.800 -0.297 0.000 1.081 204 F CA -0.987 56.824 58.000 -0.314 0.000 0.954 204 F CB 2.189 40.997 39.000 -0.320 0.000 1.337 204 F HN -0.006 nan 8.300 nan 0.000 0.474 205 K N 1.587 121.930 120.400 -0.095 0.000 2.468 205 K HA 0.705 5.042 4.320 0.029 0.000 0.252 205 K C -2.334 174.167 176.600 -0.164 0.000 0.932 205 K CA -0.768 55.378 56.287 -0.235 0.000 0.794 205 K CB 2.187 34.394 32.500 -0.489 0.000 1.241 205 K HN 0.585 nan 8.250 nan 0.000 0.428 206 L N 3.526 124.641 121.223 -0.180 0.000 2.333 206 L HA 0.486 4.843 4.340 0.029 0.000 0.280 206 L C -0.935 175.811 176.870 -0.206 0.000 1.004 206 L CA -0.341 54.388 54.840 -0.185 0.000 0.820 206 L CB 1.316 43.270 42.059 -0.176 0.000 1.247 206 L HN 0.668 nan 8.230 nan 0.000 0.416 207 K N 3.564 123.772 120.400 -0.319 0.000 2.383 207 K HA 0.600 4.937 4.320 0.029 0.000 0.286 207 K C 0.179 176.753 176.600 -0.044 0.000 1.051 207 K CA 0.404 56.512 56.287 -0.298 0.000 0.974 207 K CB 0.661 32.671 32.500 -0.816 0.000 0.968 207 K HN 0.820 nan 8.250 nan 0.000 0.475 208 G N 1.618 110.442 108.800 0.041 0.000 2.857 208 G HA2 0.479 4.456 3.960 0.029 0.000 0.217 208 G HA3 0.479 4.456 3.960 0.029 0.000 0.217 208 G C 0.294 175.289 174.900 0.157 0.000 1.357 208 G CA -0.622 44.591 45.100 0.187 0.000 1.033 208 G HN 1.106 nan 8.290 nan 0.000 0.571 209 G N -2.457 106.430 108.800 0.145 0.000 2.176 209 G HA2 -0.147 3.831 3.960 0.029 0.000 0.252 209 G HA3 -0.147 3.831 3.960 0.029 0.000 0.252 209 G C 0.590 175.590 174.900 0.166 0.000 1.024 209 G CA 0.745 45.915 45.100 0.117 0.000 0.755 209 G HN 1.096 nan 8.290 nan 0.000 0.507 210 V N -0.678 119.331 119.914 0.158 0.000 2.840 210 V HA 0.435 4.573 4.120 0.029 0.000 0.234 210 V C 1.650 177.733 176.094 -0.019 0.000 1.159 210 V CA 1.295 63.639 62.300 0.072 0.000 1.194 210 V CB -0.086 31.769 31.823 0.053 0.000 0.971 210 V HN 0.328 nan 8.190 nan 0.000 0.494 211 L N -0.197 120.964 121.223 -0.104 0.000 2.347 211 L HA 0.755 5.112 4.340 0.029 0.000 0.268 211 L C 0.427 177.310 176.870 0.022 0.000 1.019 211 L CA -0.792 53.984 54.840 -0.108 0.000 0.806 211 L CB 0.796 42.696 42.059 -0.265 0.000 1.339 211 L HN 0.204 nan 8.230 nan 0.000 0.463 212 A N 0.115 122.936 122.820 0.002 0.000 2.540 212 A HA 0.262 4.599 4.320 0.029 0.000 0.239 212 A C 1.297 178.897 177.584 0.027 0.000 1.061 212 A CA 0.445 52.491 52.037 0.015 0.000 0.758 212 A CB 0.017 18.995 19.000 -0.036 0.000 0.991 212 A HN 0.954 nan 8.150 nan 0.000 0.502 213 G N 1.080 109.882 108.800 0.003 0.000 2.503 213 G HA2 -0.157 3.821 3.960 0.029 0.000 0.221 213 G HA3 -0.157 3.821 3.960 0.029 0.000 0.221 213 G C 1.359 176.133 174.900 -0.210 0.000 1.131 213 G CA 1.893 46.904 45.100 -0.148 0.000 0.756 213 G HN 1.148 nan 8.290 nan 0.000 0.572 214 E N 0.600 120.661 120.200 -0.232 0.000 2.085 214 E HA -0.174 4.193 4.350 0.029 0.000 0.194 214 E C 2.137 178.664 176.600 -0.122 0.000 0.994 214 E CA 1.821 58.084 56.400 -0.229 0.000 0.801 214 E CB -0.669 28.903 29.700 -0.214 0.000 0.743 214 E HN 0.700 nan 8.360 nan 0.000 0.453 215 E N -0.024 120.142 120.200 -0.058 0.000 2.047 215 E HA -0.181 4.186 4.350 0.029 0.000 0.191 215 E C 2.227 178.875 176.600 0.081 0.000 0.987 215 E CA 1.333 57.730 56.400 -0.005 0.000 0.799 215 E CB -0.049 29.635 29.700 -0.027 0.000 0.752 215 E HN 0.702 nan 8.360 nan 0.000 0.449 216 E N -0.020 120.261 120.200 0.136 0.000 2.153 216 E HA -0.198 4.169 4.350 0.029 0.000 0.194 216 E C 2.017 178.751 176.600 0.224 0.000 0.988 216 E CA 0.677 57.251 56.400 0.290 0.000 0.811 216 E CB -0.140 29.797 29.700 0.394 0.000 0.746 216 E HN 0.342 nan 8.360 nan 0.000 0.466 217 A N 1.770 124.670 122.820 0.133 0.000 1.978 217 A HA -0.229 4.108 4.320 0.029 0.000 0.220 217 A C 1.929 179.617 177.584 0.174 0.000 1.170 217 A CA 1.319 53.440 52.037 0.139 0.000 0.636 217 A CB -0.241 18.778 19.000 0.031 0.000 0.810 217 A HN 0.085 nan 8.150 nan 0.000 0.448 218 E N 0.272 120.551 120.200 0.133 0.000 2.106 218 E HA -0.081 4.286 4.350 0.029 0.000 0.192 218 E C 2.229 178.903 176.600 0.122 0.000 0.984 218 E CA 1.251 57.730 56.400 0.132 0.000 0.806 218 E CB -0.649 29.107 29.700 0.094 0.000 0.750 218 E HN 0.568 nan 8.360 nan 0.000 0.458 219 S N 1.061 116.847 115.700 0.143 0.000 2.382 219 S HA -0.085 4.402 4.470 0.029 0.000 0.228 219 S C 1.962 176.602 174.600 0.066 0.000 1.027 219 S CA 0.603 58.868 58.200 0.108 0.000 0.991 219 S CB -0.053 63.220 63.200 0.122 0.000 0.823 219 S HN 0.156 nan 8.310 nan 0.000 0.469 220 I N 1.462 122.086 120.570 0.089 0.000 2.202 220 I HA -0.092 4.095 4.170 0.029 0.000 0.242 220 I C 2.332 178.483 176.117 0.058 0.000 1.091 220 I CA 1.001 62.340 61.300 0.064 0.000 1.368 220 I CB -1.660 36.395 38.000 0.091 0.000 1.058 220 I HN 0.147 nan 8.210 nan 0.000 0.410 221 V N 1.625 121.590 119.914 0.085 0.000 2.332 221 V HA -0.282 3.855 4.120 0.029 0.000 0.248 221 V C 2.849 178.964 176.094 0.034 0.000 1.055 221 V CA 1.934 64.268 62.300 0.056 0.000 1.038 221 V CB -1.332 30.543 31.823 0.087 0.000 0.651 221 V HN 0.471 nan 8.190 nan 0.000 0.450 222 A N -0.522 122.323 122.820 0.041 0.000 1.930 222 A HA -0.105 4.232 4.320 0.029 0.000 0.217 222 A C 2.230 179.818 177.584 0.008 0.000 1.175 222 A CA 1.618 53.666 52.037 0.019 0.000 0.627 222 A CB -0.467 18.549 19.000 0.027 0.000 0.815 222 A HN 0.505 nan 8.150 nan 0.000 0.443 223 L N -0.904 120.330 121.223 0.019 0.000 2.056 223 L HA -0.143 4.214 4.340 0.029 0.000 0.207 223 L C 3.069 179.999 176.870 0.099 0.000 1.078 223 L CA 0.975 55.841 54.840 0.044 0.000 0.749 223 L CB -0.411 41.636 42.059 -0.020 0.000 0.901 223 L HN 0.423 nan 8.230 nan 0.000 0.433 224 A N -0.692 122.163 122.820 0.057 0.000 1.933 224 A HA -0.236 4.101 4.320 0.029 0.000 0.218 224 A C 2.209 179.813 177.584 0.033 0.000 1.175 224 A CA 1.404 53.478 52.037 0.062 0.000 0.628 224 A CB -0.407 18.610 19.000 0.028 0.000 0.814 224 A HN 0.461 nan 8.150 nan 0.000 0.444 225 Q N -1.190 118.608 119.800 -0.003 0.000 2.050 225 Q HA -0.223 4.134 4.340 0.029 0.000 0.202 225 Q C 2.370 178.312 176.000 -0.097 0.000 0.980 225 Q CA 1.721 57.501 55.803 -0.040 0.000 0.840 225 Q CB -0.187 28.528 28.738 -0.038 0.000 0.898 225 Q HN 0.549 nan 8.270 nan 0.000 0.424 226 R N 0.249 120.659 120.500 -0.149 0.000 2.115 226 R HA -0.064 4.293 4.340 0.029 0.000 0.230 226 R C -0.128 175.802 176.300 -0.616 0.000 1.111 226 R CA 1.178 57.038 56.100 -0.401 0.000 0.976 226 R CB 0.127 30.136 30.300 -0.486 0.000 0.870 226 R HN 0.096 nan 8.270 nan 0.000 0.445 227 F N 0.879 120.782 119.950 -0.079 0.000 2.523 227 F HA 0.389 4.933 4.527 0.029 0.000 0.322 227 F C -1.664 174.125 175.800 -0.018 0.000 1.361 227 F CA -2.284 55.685 58.000 -0.052 0.000 1.151 227 F CB 1.886 40.884 39.000 -0.004 0.000 1.391 227 F HN -0.005 nan 8.300 nan 0.000 0.566 228 P HA -0.183 nan 4.420 nan 0.000 0.226 228 P C 0.867 178.207 177.300 0.067 0.000 1.146 228 P CA 1.370 64.502 63.100 0.054 0.000 0.773 228 P CB 0.441 32.148 31.700 0.011 0.000 0.772 229 Q N -1.252 118.604 119.800 0.093 0.000 2.319 229 Q HA 0.289 4.646 4.340 0.029 0.000 0.209 229 Q C 0.952 177.007 176.000 0.091 0.000 0.884 229 Q CA -0.198 55.652 55.803 0.078 0.000 0.938 229 Q CB 0.152 28.930 28.738 0.066 0.000 1.098 229 Q HN 0.169 nan 8.270 nan 0.000 0.517 230 A N 1.263 124.163 122.820 0.133 0.000 2.371 230 A HA 0.393 4.730 4.320 0.029 0.000 0.257 230 A C -0.108 177.522 177.584 0.077 0.000 1.089 230 A CA -0.245 51.862 52.037 0.116 0.000 0.794 230 A CB 0.343 19.469 19.000 0.210 0.000 1.029 230 A HN 0.116 nan 8.150 nan 0.000 0.488 231 R N 0.795 121.321 120.500 0.043 0.000 2.254 231 R HA 0.544 4.902 4.340 0.029 0.000 0.318 231 R C -0.989 175.301 176.300 -0.017 0.000 1.031 231 R CA 0.171 56.289 56.100 0.030 0.000 0.905 231 R CB 0.687 31.024 30.300 0.062 0.000 1.050 231 R HN 0.661 nan 8.270 nan 0.000 0.456 232 I N 0.772 121.302 120.570 -0.068 0.000 2.689 232 I HA 0.343 4.530 4.170 0.029 0.000 0.299 232 I C 0.002 175.915 176.117 -0.340 0.000 1.059 232 I CA -0.656 60.565 61.300 -0.132 0.000 1.055 232 I CB 2.540 40.514 38.000 -0.044 0.000 1.243 232 I HN 0.446 nan 8.210 nan 0.000 0.425 233 T N 4.956 119.258 114.554 -0.420 0.000 2.906 233 T HA 0.684 5.051 4.350 0.029 0.000 0.295 233 T C -1.627 172.920 174.700 -0.254 0.000 1.061 233 T CA -0.473 61.311 62.100 -0.527 0.000 1.000 233 T CB 1.579 69.832 68.868 -1.025 0.000 1.103 233 T HN 0.377 nan 8.240 nan 0.000 0.486 234 L N 3.455 124.588 121.223 -0.150 0.000 2.333 234 L HA 0.733 5.090 4.340 0.029 0.000 0.280 234 L C -1.224 175.585 176.870 -0.101 0.000 1.004 234 L CA -0.340 54.469 54.840 -0.051 0.000 0.820 234 L CB 1.772 43.901 42.059 0.117 0.000 1.247 234 L HN 0.586 nan 8.230 nan 0.000 0.416 235 D N 6.567 126.890 120.400 -0.129 0.000 2.438 235 D HA 0.449 5.106 4.640 0.029 0.000 0.257 235 D C -2.247 173.931 176.300 -0.203 0.000 1.148 235 D CA -2.000 51.900 54.000 -0.167 0.000 0.902 235 D CB 1.692 42.426 40.800 -0.109 0.000 1.062 235 D HN 0.382 nan 8.370 nan 0.000 0.518 236 P HA 0.147 nan 4.420 nan 0.000 0.257 236 P C -0.651 176.447 177.300 -0.337 0.000 1.325 236 P CA -0.135 62.671 63.100 -0.490 0.000 0.850 236 P CB -0.348 30.567 31.700 -1.309 0.000 1.324 237 N N 0.301 118.873 118.700 -0.213 0.000 2.714 237 N HA -0.185 4.572 4.740 0.029 0.000 0.252 237 N C 0.946 176.376 175.510 -0.134 0.000 1.014 237 N CA 0.927 53.918 53.050 -0.098 0.000 0.735 237 N CB -1.773 36.736 38.487 0.037 0.000 0.924 237 N HN 0.356 nan 8.380 nan 0.000 0.540 238 G N -1.832 106.825 108.800 -0.237 0.000 2.166 238 G HA2 -0.294 3.684 3.960 0.029 0.000 0.260 238 G HA3 -0.294 3.684 3.960 0.029 0.000 0.260 238 G C 1.130 175.938 174.900 -0.154 0.000 0.986 238 G CA 0.745 45.736 45.100 -0.182 0.000 0.683 238 G HN 0.929 nan 8.290 nan 0.000 0.527 239 A N -0.692 121.990 122.820 -0.231 0.000 1.930 239 A HA 0.283 4.620 4.320 0.029 0.000 0.217 239 A C 1.305 178.918 177.584 0.047 0.000 1.175 239 A CA 1.180 53.151 52.037 -0.110 0.000 0.627 239 A CB -0.249 18.698 19.000 -0.089 0.000 0.815 239 A HN 0.630 nan 8.150 nan 0.000 0.443 240 W N 1.272 122.564 121.300 -0.014 0.000 2.170 240 W HA 0.420 5.096 4.660 0.027 0.000 0.336 240 W C 0.962 177.479 176.519 -0.005 0.000 1.283 240 W CA -0.707 56.632 57.345 -0.009 0.000 1.224 240 W CB -0.308 29.149 29.460 -0.004 0.000 1.132 240 W HN 0.351 nan 8.180 nan 0.000 0.571 241 S N 1.557 117.401 115.700 0.241 0.000 2.600 241 S HA 0.074 4.561 4.470 0.029 0.000 0.265 241 S C 0.950 175.654 174.600 0.174 0.000 1.325 241 S CA -0.554 57.737 58.200 0.151 0.000 1.002 241 S CB 0.903 64.162 63.200 0.099 0.000 0.921 241 S HN 0.456 nan 8.310 nan 0.000 0.554 242 L N 1.595 122.901 121.223 0.138 0.000 2.013 242 L HA -0.137 4.220 4.340 0.029 0.000 0.212 242 L C 2.022 178.995 176.870 0.170 0.000 1.073 242 L CA 2.052 56.992 54.840 0.166 0.000 0.753 242 L CB -1.333 40.793 42.059 0.112 0.000 0.890 242 L HN 0.750 nan 8.230 nan 0.000 0.432 243 N N 0.169 118.931 118.700 0.103 0.000 2.120 243 N HA -0.197 4.561 4.740 0.029 0.000 0.188 243 N C 1.727 177.274 175.510 0.062 0.000 1.024 243 N CA 1.822 54.914 53.050 0.070 0.000 0.852 243 N CB -0.277 38.231 38.487 0.034 0.000 1.003 243 N HN 0.605 nan 8.380 nan 0.000 0.424 244 E N 0.821 121.056 120.200 0.058 0.000 2.110 244 E HA -0.066 4.301 4.350 0.029 0.000 0.193 244 E C 1.984 178.573 176.600 -0.019 0.000 0.988 244 E CA 1.042 57.425 56.400 -0.028 0.000 0.804 244 E CB -0.094 29.562 29.700 -0.073 0.000 0.745 244 E HN 0.348 nan 8.360 nan 0.000 0.458 245 A N 1.287 124.228 122.820 0.200 0.000 1.877 245 A HA -0.182 4.155 4.320 0.029 0.000 0.216 245 A C 2.209 180.087 177.584 0.489 0.000 1.186 245 A CA 1.185 53.473 52.037 0.418 0.000 0.620 245 A CB -0.610 18.671 19.000 0.468 0.000 0.822 245 A HN 0.128 nan 8.150 nan 0.000 0.443 246 I N -0.337 120.448 120.570 0.358 0.000 2.179 246 I HA -0.292 3.896 4.170 0.029 0.000 0.242 246 I C 2.505 178.670 176.117 0.079 0.000 1.088 246 I CA 1.981 63.371 61.300 0.150 0.000 1.357 246 I CB -0.243 37.782 38.000 0.042 0.000 1.051 246 I HN 0.401 nan 8.210 nan 0.000 0.409 247 K N 1.582 122.008 120.400 0.043 0.000 2.009 247 K HA -0.209 4.128 4.320 0.029 0.000 0.210 247 K C 2.155 178.766 176.600 0.018 0.000 1.049 247 K CA 1.863 58.152 56.287 0.003 0.000 0.929 247 K CB -0.210 32.260 32.500 -0.051 0.000 0.714 247 K HN 0.229 nan 8.250 nan 0.000 0.440 248 I N 0.686 121.222 120.570 -0.056 0.000 2.226 248 I HA -0.201 3.986 4.170 0.029 0.000 0.245 248 I C 2.510 178.709 176.117 0.137 0.000 1.100 248 I CA 1.423 62.681 61.300 -0.071 0.000 1.374 248 I CB -0.673 37.076 38.000 -0.417 0.000 1.057 248 I HN 0.468 nan 8.210 nan 0.000 0.413 249 G N 0.768 109.703 108.800 0.225 0.000 2.418 249 G HA2 -0.233 3.744 3.960 0.029 0.000 0.217 249 G HA3 -0.233 3.744 3.960 0.029 0.000 0.217 249 G C 1.752 176.731 174.900 0.131 0.000 1.158 249 G CA 0.586 45.853 45.100 0.278 0.000 0.771 249 G HN 0.303 nan 8.290 nan 0.000 0.545 250 K N -0.874 119.573 120.400 0.078 0.000 2.097 250 K HA -0.051 4.287 4.320 0.029 0.000 0.205 250 K C 2.136 178.783 176.600 0.077 0.000 1.050 250 K CA 1.017 57.330 56.287 0.042 0.000 0.938 250 K CB -0.299 32.214 32.500 0.023 0.000 0.718 250 K HN 0.442 nan 8.250 nan 0.000 0.442 251 Y N 0.974 121.269 120.300 -0.009 0.000 2.200 251 Y HA -0.115 4.452 4.550 0.028 0.000 0.290 251 Y C 1.336 177.238 175.900 0.003 0.000 1.137 251 Y CA 1.330 59.423 58.100 -0.012 0.000 1.163 251 Y CB 0.118 38.561 38.460 -0.029 0.000 0.988 251 Y HN -0.075 nan 8.280 nan 0.000 0.518 252 L N 0.560 121.844 121.223 0.103 0.000 2.629 252 L HA -0.005 4.352 4.340 0.029 0.000 0.230 252 L C 2.116 178.986 176.870 0.001 0.000 1.151 252 L CA 0.124 54.981 54.840 0.028 0.000 0.924 252 L CB -0.329 41.825 42.059 0.158 0.000 1.137 252 L HN 0.140 nan 8.230 nan 0.000 0.457 253 K N 1.009 121.402 120.400 -0.010 0.000 2.071 253 K HA -0.228 4.109 4.320 0.029 0.000 0.217 253 K C 1.836 178.428 176.600 -0.014 0.000 1.054 253 K CA 1.974 58.258 56.287 -0.004 0.000 0.937 253 K CB -0.341 32.150 32.500 -0.016 0.000 0.719 253 K HN 0.471 nan 8.250 nan 0.000 0.454 254 G N -0.763 108.008 108.800 -0.048 0.000 2.848 254 G HA2 -0.076 3.901 3.960 0.029 0.000 0.208 254 G HA3 -0.076 3.901 3.960 0.029 0.000 0.208 254 G C 1.214 176.100 174.900 -0.023 0.000 1.152 254 G CA 0.393 45.472 45.100 -0.035 0.000 0.789 254 G HN 0.213 nan 8.290 nan 0.000 0.531 255 S N -0.331 115.356 115.700 -0.022 0.000 2.502 255 S HA 0.274 4.761 4.470 0.029 0.000 0.228 255 S C 0.801 175.402 174.600 0.001 0.000 1.061 255 S CA -0.333 57.863 58.200 -0.007 0.000 0.935 255 S CB 0.195 63.391 63.200 -0.007 0.000 0.809 255 S HN 0.161 nan 8.310 nan 0.000 0.510 256 L N 1.732 122.960 121.223 0.008 0.000 2.331 256 L HA 0.387 4.744 4.340 0.029 0.000 0.278 256 L C 1.282 178.149 176.870 -0.005 0.000 1.106 256 L CA -0.534 54.296 54.840 -0.017 0.000 0.824 256 L CB 0.935 43.008 42.059 0.023 0.000 1.142 256 L HN 0.189 nan 8.230 nan 0.000 0.443 257 A N 4.049 126.836 122.820 -0.055 0.000 2.016 257 A HA 0.068 4.405 4.320 0.029 0.000 0.217 257 A C 0.220 177.925 177.584 0.203 0.000 1.162 257 A CA 1.022 53.097 52.037 0.062 0.000 0.662 257 A CB -0.044 19.012 19.000 0.095 0.000 0.812 257 A HN 0.760 nan 8.150 nan 0.000 0.450 258 Y N -5.339 114.992 120.300 0.051 0.000 2.741 258 Y HA 0.625 5.193 4.550 0.030 0.000 0.339 258 Y C -0.782 175.168 175.900 0.082 0.000 1.226 258 Y CA -1.448 56.694 58.100 0.070 0.000 1.072 258 Y CB 0.507 38.992 38.460 0.040 0.000 1.331 258 Y HN 0.200 nan 8.280 nan 0.000 0.453 259 A N 1.446 124.457 122.820 0.317 0.000 2.291 259 A HA 0.548 4.885 4.320 0.029 0.000 0.311 259 A C -0.950 176.729 177.584 0.159 0.000 1.224 259 A CA -0.616 51.530 52.037 0.181 0.000 0.821 259 A CB 0.842 19.983 19.000 0.234 0.000 1.172 259 A HN 0.721 nan 8.150 nan 0.000 0.494 260 E N 2.929 123.175 120.200 0.076 0.000 2.167 260 E HA 0.216 4.583 4.350 0.029 0.000 0.284 260 E C -0.704 175.831 176.600 -0.108 0.000 1.016 260 E CA -0.443 55.984 56.400 0.045 0.000 0.817 260 E CB 0.282 30.020 29.700 0.064 0.000 1.080 260 E HN 0.654 nan 8.360 nan 0.000 0.397 261 D N 5.058 125.390 120.400 -0.112 0.000 2.720 261 D HA -0.161 4.496 4.640 0.029 0.000 0.229 261 D C -1.748 174.355 176.300 -0.328 0.000 1.198 261 D CA 0.180 54.074 54.000 -0.177 0.000 0.639 261 D CB -0.408 40.324 40.800 -0.112 0.000 1.003 261 D HN 0.500 nan 8.370 nan 0.000 0.411 262 P HA -0.114 nan 4.420 nan 0.000 0.217 262 P C 0.949 178.035 177.300 -0.357 0.000 1.150 262 P CA 1.257 64.047 63.100 -0.517 0.000 0.832 262 P CB 0.137 31.402 31.700 -0.726 0.000 0.787 263 C N -4.378 114.758 119.300 -0.273 0.000 3.323 263 C HA 0.949 5.426 4.460 0.029 0.000 0.324 263 C C 0.239 175.185 174.990 -0.072 0.000 1.428 263 C CA -0.366 58.592 59.018 -0.101 0.000 1.368 263 C CB 1.566 29.314 27.740 0.014 0.000 1.731 263 C HN 0.365 nan 8.230 nan 0.000 0.455 264 G N -0.683 108.110 108.800 -0.012 0.000 2.782 264 G HA2 0.830 4.807 3.960 0.029 0.000 0.304 264 G HA3 0.830 4.807 3.960 0.029 0.000 0.304 264 G C -0.408 174.518 174.900 0.044 0.000 1.315 264 G CA -0.154 44.950 45.100 0.007 0.000 0.791 264 G HN 1.887 nan 8.290 nan 0.000 0.519 265 A N -0.343 122.506 122.820 0.048 0.000 2.586 265 A HA 0.503 4.840 4.320 0.029 0.000 0.231 265 A C 0.465 178.097 177.584 0.079 0.000 1.055 265 A CA 1.508 53.588 52.037 0.072 0.000 0.756 265 A CB -0.339 18.690 19.000 0.049 0.000 0.988 265 A HN 1.497 nan 8.150 nan 0.000 0.509 266 E N 0.418 120.691 120.200 0.122 0.000 2.405 266 E HA 0.309 4.676 4.350 0.029 0.000 0.283 266 E C -0.567 176.153 176.600 0.201 0.000 1.140 266 E CA -0.429 56.044 56.400 0.121 0.000 0.904 266 E CB -0.023 29.738 29.700 0.101 0.000 1.209 266 E HN 0.705 nan 8.360 nan 0.000 0.428 267 Q N 0.541 120.427 119.800 0.143 0.000 2.468 267 Q HA -0.295 4.062 4.340 0.029 0.000 0.256 267 Q C 0.832 176.839 176.000 0.010 0.000 0.984 267 Q CA 1.345 57.242 55.803 0.157 0.000 1.110 267 Q CB -2.009 26.903 28.738 0.291 0.000 1.527 267 Q HN 1.583 nan 8.270 nan 0.000 0.535 268 G N -1.347 107.414 108.800 -0.065 0.000 2.175 268 G HA2 -0.302 3.675 3.960 0.029 0.000 0.244 268 G HA3 -0.302 3.675 3.960 0.029 0.000 0.244 268 G C -0.140 174.529 174.900 -0.384 0.000 0.982 268 G CA 0.160 45.110 45.100 -0.251 0.000 0.641 268 G HN 0.292 nan 8.290 nan 0.000 0.527 269 F N 2.175 122.128 119.950 0.005 0.000 2.422 269 F HA 0.649 5.189 4.527 0.021 0.000 0.333 269 F C 1.192 176.995 175.800 0.006 0.000 1.095 269 F CA -0.274 57.730 58.000 0.007 0.000 1.038 269 F CB 1.640 40.651 39.000 0.019 0.000 1.156 269 F HN 0.238 nan 8.300 nan 0.000 0.483 270 S N 0.920 116.718 115.700 0.164 0.000 2.600 270 S HA 0.315 4.802 4.470 0.029 0.000 0.265 270 S C 1.315 175.980 174.600 0.109 0.000 1.325 270 S CA -0.292 57.965 58.200 0.095 0.000 1.002 270 S CB 1.163 64.394 63.200 0.052 0.000 0.921 270 S HN 0.877 nan 8.310 nan 0.000 0.554 271 G N 0.715 109.559 108.800 0.073 0.000 2.432 271 G HA2 -0.159 3.819 3.960 0.029 0.000 0.219 271 G HA3 -0.159 3.819 3.960 0.029 0.000 0.219 271 G C 1.540 176.485 174.900 0.074 0.000 1.135 271 G CA 0.360 45.497 45.100 0.062 0.000 0.767 271 G HN 0.779 nan 8.290 nan 0.000 0.550 272 R N 0.170 120.722 120.500 0.087 0.000 2.090 272 R HA 0.056 4.414 4.340 0.029 0.000 0.228 272 R C 2.516 178.879 176.300 0.105 0.000 1.110 272 R CA 1.250 57.410 56.100 0.101 0.000 0.973 272 R CB -0.196 30.177 30.300 0.122 0.000 0.869 272 R HN 0.420 nan 8.270 nan 0.000 0.440 273 E N 0.032 120.302 120.200 0.116 0.000 2.051 273 E HA -0.156 4.211 4.350 0.029 0.000 0.192 273 E C 1.999 178.647 176.600 0.079 0.000 0.991 273 E CA 1.401 57.873 56.400 0.120 0.000 0.799 273 E CB 0.020 29.846 29.700 0.209 0.000 0.748 273 E HN 0.059 nan 8.360 nan 0.000 0.449 274 V N 1.316 121.284 119.914 0.091 0.000 2.295 274 V HA -0.296 3.842 4.120 0.029 0.000 0.246 274 V C 2.320 178.480 176.094 0.111 0.000 1.049 274 V CA 1.639 63.980 62.300 0.067 0.000 1.024 274 V CB -0.412 31.460 31.823 0.083 0.000 0.648 274 V HN 0.358 nan 8.190 nan 0.000 0.447 275 M N -0.316 119.350 119.600 0.111 0.000 2.202 275 M HA -0.168 4.329 4.480 0.029 0.000 0.262 275 M C 2.374 178.798 176.300 0.207 0.000 1.063 275 M CA 2.045 57.435 55.300 0.150 0.000 1.097 275 M CB -0.864 31.788 32.600 0.087 0.000 1.382 275 M HN 0.454 nan 8.290 nan 0.000 0.413 276 A N 0.444 123.347 122.820 0.138 0.000 1.898 276 A HA -0.154 4.183 4.320 0.029 0.000 0.216 276 A C 1.977 179.618 177.584 0.096 0.000 1.181 276 A CA 1.502 53.608 52.037 0.114 0.000 0.620 276 A CB -0.585 18.466 19.000 0.084 0.000 0.819 276 A HN 0.534 nan 8.150 nan 0.000 0.442 277 E N -1.263 118.983 120.200 0.077 0.000 2.077 277 E HA -0.184 4.183 4.350 0.029 0.000 0.193 277 E C 1.780 178.421 176.600 0.068 0.000 0.989 277 E CA 1.307 57.728 56.400 0.035 0.000 0.800 277 E CB -0.312 29.377 29.700 -0.018 0.000 0.746 277 E HN 0.716 nan 8.360 nan 0.000 0.452 278 F N 2.070 122.030 119.950 0.017 0.000 2.095 278 F HA -0.222 4.320 4.527 0.023 0.000 0.298 278 F C 2.469 178.297 175.800 0.046 0.000 1.104 278 F CA 1.736 59.761 58.000 0.041 0.000 1.232 278 F CB -0.105 38.936 39.000 0.068 0.000 0.987 278 F HN -0.214 nan 8.300 nan 0.000 0.475 279 R N 0.189 120.780 120.500 0.151 0.000 2.096 279 R HA -0.243 4.114 4.340 0.029 0.000 0.240 279 R C 2.621 178.875 176.300 -0.075 0.000 1.139 279 R CA 2.087 58.224 56.100 0.062 0.000 0.952 279 R CB -0.434 29.960 30.300 0.157 0.000 0.854 279 R HN 0.336 nan 8.270 nan 0.000 0.436 280 R N -0.350 120.123 120.500 -0.045 0.000 2.075 280 R HA -0.081 4.276 4.340 0.029 0.000 0.232 280 R C 2.048 178.289 176.300 -0.098 0.000 1.126 280 R CA 1.511 57.580 56.100 -0.052 0.000 0.963 280 R CB -0.241 30.044 30.300 -0.025 0.000 0.858 280 R HN 0.306 nan 8.270 nan 0.000 0.435 281 A N -0.270 122.464 122.820 -0.143 0.000 1.969 281 A HA -0.118 4.219 4.320 0.029 0.000 0.218 281 A C 2.091 179.553 177.584 -0.203 0.000 1.169 281 A CA 1.845 53.789 52.037 -0.154 0.000 0.635 281 A CB -0.517 18.394 19.000 -0.147 0.000 0.810 281 A HN 0.627 nan 8.150 nan 0.000 0.445 282 T N -5.552 108.801 114.554 -0.335 0.000 3.034 282 T HA 0.407 4.774 4.350 0.029 0.000 0.248 282 T C 1.511 176.104 174.700 -0.179 0.000 1.040 282 T CA 1.163 63.079 62.100 -0.307 0.000 1.107 282 T CB 0.082 68.613 68.868 -0.562 0.000 0.932 282 T HN 1.671 nan 8.240 nan 0.000 0.474 283 G N 1.388 110.095 108.800 -0.154 0.000 2.143 283 G HA2 -0.193 3.784 3.960 0.029 0.000 0.249 283 G HA3 -0.193 3.784 3.960 0.029 0.000 0.249 283 G C -0.129 174.761 174.900 -0.017 0.000 0.981 283 G CA 0.221 45.283 45.100 -0.062 0.000 0.665 283 G HN 0.638 nan 8.290 nan 0.000 0.528 284 L N 1.353 122.565 121.223 -0.018 0.000 2.334 284 L HA 0.489 4.846 4.340 0.029 0.000 0.277 284 L C -1.692 175.283 176.870 0.175 0.000 1.075 284 L CA -2.303 52.599 54.840 0.103 0.000 0.804 284 L CB 1.412 43.586 42.059 0.192 0.000 1.174 284 L HN -0.116 nan 8.230 nan 0.000 0.438 285 P HA 0.131 nan 4.420 nan 0.000 0.271 285 P C -0.845 176.611 177.300 0.258 0.000 1.218 285 P CA -0.346 62.865 63.100 0.185 0.000 0.780 285 P CB 0.696 32.487 31.700 0.153 0.000 0.901 286 T N -1.163 113.510 114.554 0.198 0.000 2.912 286 T HA 0.835 5.202 4.350 0.029 0.000 0.288 286 T C -0.617 174.127 174.700 0.074 0.000 1.030 286 T CA -0.876 61.338 62.100 0.191 0.000 1.020 286 T CB 1.763 70.742 68.868 0.185 0.000 1.056 286 T HN 0.428 nan 8.240 nan 0.000 0.480 287 A N 0.980 123.844 122.820 0.074 0.000 2.469 287 A HA 0.925 5.262 4.320 0.029 0.000 0.299 287 A C -0.176 177.414 177.584 0.010 0.000 1.098 287 A CA -0.895 51.124 52.037 -0.029 0.000 0.737 287 A CB 2.004 20.946 19.000 -0.097 0.000 1.312 287 A HN 1.105 nan 8.150 nan 0.000 0.414 288 T N -0.097 114.456 114.554 -0.002 0.000 2.889 288 T HA 0.501 4.868 4.350 0.029 0.000 0.315 288 T C -0.698 174.041 174.700 0.065 0.000 1.291 288 T CA -0.062 62.055 62.100 0.029 0.000 1.028 288 T CB 0.934 69.824 68.868 0.037 0.000 1.235 288 T HN 0.960 nan 8.240 nan 0.000 0.491 289 N N 2.684 121.430 118.700 0.077 0.000 2.167 289 N HA 0.155 4.912 4.740 0.029 0.000 0.234 289 N C 0.502 176.006 175.510 -0.009 0.000 1.312 289 N CA -0.274 52.845 53.050 0.114 0.000 0.861 289 N CB 0.595 39.152 38.487 0.117 0.000 1.217 289 N HN 0.483 nan 8.380 nan 0.000 0.504 290 M N 0.264 119.862 119.600 -0.005 0.000 2.312 290 M HA 0.311 4.808 4.480 0.029 0.000 0.260 290 M C 1.649 177.931 176.300 -0.030 0.000 1.253 290 M CA 0.312 55.580 55.300 -0.053 0.000 1.114 290 M CB 0.494 33.071 32.600 -0.038 0.000 1.660 290 M HN 0.102 nan 8.290 nan 0.000 0.581 291 I N -2.164 118.415 120.570 0.015 0.000 3.968 291 I HA 0.478 4.665 4.170 0.029 0.000 0.328 291 I C 0.608 176.771 176.117 0.075 0.000 1.290 291 I CA -0.105 61.218 61.300 0.038 0.000 1.163 291 I CB 0.423 38.450 38.000 0.045 0.000 1.024 291 I HN 0.021 nan 8.210 nan 0.000 0.413 292 A N 1.518 124.401 122.820 0.106 0.000 3.266 292 A HA 0.473 4.810 4.320 0.029 0.000 0.310 292 A C 0.605 178.368 177.584 0.299 0.000 1.066 292 A CA 0.064 52.206 52.037 0.176 0.000 0.839 292 A CB -0.498 18.606 19.000 0.174 0.000 1.192 292 A HN 0.366 nan 8.150 nan 0.000 0.496 293 T N -2.831 111.796 114.554 0.121 0.000 3.044 293 T HA 0.391 4.759 4.350 0.029 0.000 0.260 293 T C 0.001 174.284 174.700 -0.696 0.000 1.019 293 T CA 0.571 62.667 62.100 -0.007 0.000 0.921 293 T CB -0.367 68.369 68.868 -0.220 0.000 1.053 293 T HN 0.630 nan 8.240 nan 0.000 0.533 294 D N -1.566 118.517 120.400 -0.528 0.000 2.615 294 D HA 0.266 4.923 4.640 0.029 0.000 0.267 294 D C 0.030 176.229 176.300 -0.169 0.000 1.236 294 D CA -1.168 52.391 54.000 -0.735 0.000 0.839 294 D CB 0.017 40.579 40.800 -0.397 0.000 1.380 294 D HN 0.031 nan 8.370 nan 0.000 0.433 295 W N 0.046 121.409 121.300 0.104 0.000 2.363 295 W HA 0.009 4.680 4.660 0.018 0.000 0.296 295 W C 2.583 179.167 176.519 0.109 0.000 1.212 295 W CA 1.078 58.559 57.345 0.227 0.000 1.260 295 W CB -0.127 29.452 29.460 0.198 0.000 1.131 295 W HN 0.470 nan 8.180 nan 0.000 0.530 296 R N 0.854 121.490 120.500 0.226 0.000 2.083 296 R HA -0.228 4.129 4.340 0.029 0.000 0.237 296 R C 1.998 178.343 176.300 0.074 0.000 1.137 296 R CA 2.075 58.241 56.100 0.110 0.000 0.951 296 R CB -0.554 29.803 30.300 0.094 0.000 0.851 296 R HN 0.257 nan 8.270 nan 0.000 0.434 297 Q N -0.274 119.600 119.800 0.123 0.000 2.124 297 Q HA -0.193 4.164 4.340 0.029 0.000 0.202 297 Q C 2.084 178.186 176.000 0.170 0.000 0.977 297 Q CA 1.632 57.529 55.803 0.156 0.000 0.850 297 Q CB -0.097 28.704 28.738 0.106 0.000 0.901 297 Q HN 0.298 nan 8.270 nan 0.000 0.429 298 M N 0.380 120.100 119.600 0.201 0.000 2.117 298 M HA -0.063 4.434 4.480 0.029 0.000 0.262 298 M C 1.886 178.306 176.300 0.200 0.000 1.065 298 M CA 1.844 57.282 55.300 0.231 0.000 1.114 298 M CB -0.726 32.056 32.600 0.303 0.000 1.361 298 M HN 0.182 nan 8.290 nan 0.000 0.408 299 G N -0.692 108.189 108.800 0.134 0.000 2.459 299 G HA2 -0.257 3.720 3.960 0.029 0.000 0.217 299 G HA3 -0.257 3.720 3.960 0.029 0.000 0.217 299 G C 1.432 176.323 174.900 -0.015 0.000 1.183 299 G CA 1.245 46.355 45.100 0.016 0.000 0.776 299 G HN 0.584 nan 8.290 nan 0.000 0.552 300 H N 0.378 119.528 119.070 0.134 0.000 2.421 300 H HA -0.033 4.529 4.556 0.010 0.000 0.298 300 H C 2.892 178.284 175.328 0.106 0.000 1.087 300 H CA 1.570 57.682 56.048 0.107 0.000 1.330 300 H CB -0.772 29.045 29.762 0.092 0.000 1.388 300 H HN 0.256 nan 8.280 nan 0.000 0.526 301 T N 1.660 116.346 114.554 0.219 0.000 2.746 301 T HA -0.087 4.281 4.350 0.029 0.000 0.267 301 T C 2.453 177.244 174.700 0.150 0.000 1.039 301 T CA 0.833 63.035 62.100 0.171 0.000 1.142 301 T CB -0.293 68.669 68.868 0.157 0.000 0.866 301 T HN 0.190 nan 8.240 nan 0.000 0.444 302 L N 0.692 122.008 121.223 0.155 0.000 2.046 302 L HA -0.093 4.264 4.340 0.029 0.000 0.208 302 L C 2.890 179.818 176.870 0.097 0.000 1.077 302 L CA 1.009 55.930 54.840 0.135 0.000 0.747 302 L CB -0.653 41.501 42.059 0.158 0.000 0.896 302 L HN 0.223 nan 8.230 nan 0.000 0.432 303 S N 0.209 115.975 115.700 0.111 0.000 2.368 303 S HA -0.125 4.362 4.470 0.029 0.000 0.225 303 S C 1.901 176.556 174.600 0.092 0.000 1.030 303 S CA 1.312 59.571 58.200 0.098 0.000 0.999 303 S CB -0.266 63.018 63.200 0.140 0.000 0.844 303 S HN 0.291 nan 8.310 nan 0.000 0.459 304 L N 0.760 122.050 121.223 0.112 0.000 2.418 304 L HA 0.120 4.477 4.340 0.029 0.000 0.218 304 L C 0.435 177.355 176.870 0.084 0.000 1.125 304 L CA 0.291 55.189 54.840 0.097 0.000 0.835 304 L CB -0.435 41.691 42.059 0.111 0.000 0.953 304 L HN 0.267 nan 8.230 nan 0.000 0.454 305 Q N -0.339 119.513 119.800 0.087 0.000 2.463 305 Q HA -0.205 4.153 4.340 0.029 0.000 0.299 305 Q C 0.992 177.045 176.000 0.089 0.000 1.353 305 Q CA 0.447 56.298 55.803 0.080 0.000 0.828 305 Q CB -1.716 27.057 28.738 0.058 0.000 1.157 305 Q HN 0.481 nan 8.270 nan 0.000 0.436 306 S N -1.399 114.362 115.700 0.101 0.000 2.470 306 S HA 0.143 4.630 4.470 0.029 0.000 0.225 306 S C 0.702 175.366 174.600 0.106 0.000 1.006 306 S CA 0.360 58.625 58.200 0.108 0.000 0.934 306 S CB 0.787 64.053 63.200 0.109 0.000 0.778 306 S HN 0.280 nan 8.310 nan 0.000 0.517 307 V N 2.252 122.221 119.914 0.093 0.000 2.638 307 V HA 0.288 4.426 4.120 0.029 0.000 0.306 307 V C -0.206 175.923 176.094 0.059 0.000 1.052 307 V CA -0.720 61.623 62.300 0.073 0.000 0.885 307 V CB 2.155 34.013 31.823 0.059 0.000 0.999 307 V HN 0.152 nan 8.190 nan 0.000 0.424 308 D N 3.212 123.636 120.400 0.040 0.000 2.240 308 D HA 0.195 4.852 4.640 0.029 0.000 0.206 308 D C 0.329 176.612 176.300 -0.027 0.000 0.963 308 D CA 1.239 55.252 54.000 0.022 0.000 0.863 308 D CB 1.055 41.869 40.800 0.022 0.000 0.973 308 D HN 0.403 nan 8.370 nan 0.000 0.501 309 I N 2.654 123.172 120.570 -0.086 0.000 2.495 309 I HA 0.213 4.400 4.170 0.029 0.000 0.277 309 I C -2.683 173.340 176.117 -0.158 0.000 1.045 309 I CA -1.991 59.203 61.300 -0.176 0.000 1.135 309 I CB 2.216 39.984 38.000 -0.387 0.000 1.241 309 I HN -0.371 nan 8.210 nan 0.000 0.469 310 P HA 0.275 nan 4.420 nan 0.000 0.287 310 P C -0.591 176.549 177.300 -0.266 0.000 1.294 310 P CA -0.203 62.818 63.100 -0.131 0.000 0.776 310 P CB 0.819 32.451 31.700 -0.115 0.000 0.889 311 L N 2.858 123.966 121.223 -0.193 0.000 2.302 311 L HA 0.452 4.809 4.340 0.029 0.000 0.285 311 L C 0.738 177.477 176.870 -0.219 0.000 1.090 311 L CA -0.564 54.116 54.840 -0.267 0.000 0.866 311 L CB 0.352 42.359 42.059 -0.086 0.000 1.244 311 L HN 0.336 nan 8.230 nan 0.000 0.435 312 A N 2.297 124.827 122.820 -0.485 0.000 2.880 312 A HA 0.168 4.505 4.320 0.029 0.000 0.328 312 A C -0.067 177.334 177.584 -0.305 0.000 1.440 312 A CA -0.566 51.184 52.037 -0.479 0.000 1.068 312 A CB -0.176 18.346 19.000 -0.798 0.000 1.163 312 A HN 0.624 nan 8.150 nan 0.000 0.510 313 D N 3.748 123.950 120.400 -0.330 0.000 2.450 313 D HA 0.074 4.731 4.640 0.029 0.000 0.247 313 D C -1.284 174.922 176.300 -0.156 0.000 1.162 313 D CA -1.637 52.215 54.000 -0.247 0.000 0.879 313 D CB 1.213 41.828 40.800 -0.308 0.000 1.163 313 D HN 0.229 nan 8.370 nan 0.000 0.472 314 P HA -0.133 nan 4.420 nan 0.000 0.222 314 P C 0.645 177.930 177.300 -0.025 0.000 1.147 314 P CA 1.196 64.309 63.100 0.021 0.000 0.790 314 P CB 0.079 31.783 31.700 0.007 0.000 0.780 315 H N -0.800 118.350 119.070 0.133 0.000 2.457 315 H HA -0.046 4.527 4.556 0.028 0.000 0.294 315 H C 1.552 177.113 175.328 0.389 0.000 1.064 315 H CA 1.543 57.752 56.048 0.270 0.000 1.330 315 H CB -0.890 29.053 29.762 0.303 0.000 1.395 315 H HN 0.328 nan 8.280 nan 0.000 0.541 316 F N -4.533 115.643 119.950 0.377 0.000 2.704 316 F HA 0.264 4.807 4.527 0.026 0.000 0.304 316 F C 0.791 176.548 175.800 -0.072 0.000 1.094 316 F CA -0.597 57.457 58.000 0.091 0.000 1.275 316 F CB -0.066 38.956 39.000 0.037 0.000 1.073 316 F HN -0.054 nan 8.300 nan 0.000 0.586 317 W N 2.434 123.715 121.300 -0.033 0.000 2.871 317 W HA 0.302 4.976 4.660 0.023 0.000 0.340 317 W C 0.282 176.828 176.519 0.045 0.000 1.058 317 W CA 1.021 58.363 57.345 -0.006 0.000 1.633 317 W CB 0.331 29.727 29.460 -0.106 0.000 1.067 317 W HN 0.215 nan 8.180 nan 0.000 0.554 318 T N -3.035 111.657 114.554 0.230 0.000 0.541 318 T HA -0.324 4.044 4.350 0.029 0.000 0.774 318 T C 0.489 175.284 174.700 0.158 0.000 0.992 318 T CA 0.570 62.772 62.100 0.171 0.000 4.077 318 T CB -0.788 68.184 68.868 0.174 0.000 2.303 318 T HN 0.111 nan 8.240 nan 0.000 0.398 319 M N 1.366 121.034 119.600 0.112 0.000 2.077 319 M HA -0.109 4.389 4.480 0.029 0.000 0.261 319 M C 2.748 179.112 176.300 0.107 0.000 1.070 319 M CA 2.545 57.902 55.300 0.095 0.000 1.125 319 M CB -0.543 32.098 32.600 0.068 0.000 1.339 319 M HN 0.794 nan 8.290 nan 0.000 0.409 320 Q N 0.042 119.917 119.800 0.124 0.000 2.119 320 Q HA -0.074 4.283 4.340 0.029 0.000 0.201 320 Q C 2.247 178.337 176.000 0.151 0.000 0.972 320 Q CA 1.394 57.267 55.803 0.118 0.000 0.847 320 Q CB -0.499 28.312 28.738 0.120 0.000 0.903 320 Q HN 0.688 nan 8.270 nan 0.000 0.433 321 G N 0.339 109.274 108.800 0.225 0.000 2.459 321 G HA2 -0.332 3.645 3.960 0.029 0.000 0.217 321 G HA3 -0.332 3.645 3.960 0.029 0.000 0.217 321 G C 1.491 176.516 174.900 0.208 0.000 1.183 321 G CA 1.005 46.315 45.100 0.350 0.000 0.776 321 G HN 0.364 nan 8.290 nan 0.000 0.552 322 S N -0.325 115.460 115.700 0.142 0.000 2.370 322 S HA -0.140 4.347 4.470 0.029 0.000 0.226 322 S C 2.518 177.090 174.600 -0.047 0.000 1.033 322 S CA 1.693 59.916 58.200 0.037 0.000 1.011 322 S CB -0.319 62.975 63.200 0.158 0.000 0.852 322 S HN 0.143 nan 8.310 nan 0.000 0.457 323 V N 1.817 121.686 119.914 -0.075 0.000 2.407 323 V HA -0.118 4.019 4.120 0.029 0.000 0.248 323 V C 2.617 178.607 176.094 -0.174 0.000 1.055 323 V CA 1.894 64.061 62.300 -0.221 0.000 1.049 323 V CB -0.743 30.991 31.823 -0.148 0.000 0.662 323 V HN 0.420 nan 8.190 nan 0.000 0.455 324 R N -0.334 120.160 120.500 -0.010 0.000 2.081 324 R HA -0.116 4.241 4.340 0.029 0.000 0.235 324 R C 2.268 178.630 176.300 0.103 0.000 1.131 324 R CA 1.398 57.545 56.100 0.079 0.000 0.960 324 R CB -0.515 29.930 30.300 0.241 0.000 0.856 324 R HN 0.414 nan 8.270 nan 0.000 0.436 325 V N 0.931 120.852 119.914 0.012 0.000 2.343 325 V HA -0.258 3.879 4.120 0.029 0.000 0.247 325 V C 2.442 178.465 176.094 -0.118 0.000 1.051 325 V CA 1.985 64.201 62.300 -0.141 0.000 1.036 325 V CB -0.740 30.761 31.823 -0.537 0.000 0.654 325 V HN 0.417 nan 8.190 nan 0.000 0.451 326 A N -0.712 121.898 122.820 -0.350 0.000 1.883 326 A HA -0.312 4.025 4.320 0.029 0.000 0.217 326 A C 2.184 179.595 177.584 -0.289 0.000 1.186 326 A CA 2.130 53.791 52.037 -0.626 0.000 0.624 326 A CB -0.530 17.669 19.000 -1.335 0.000 0.822 326 A HN 0.629 nan 8.150 nan 0.000 0.444 327 Q N -1.338 118.324 119.800 -0.230 0.000 2.050 327 Q HA -0.175 4.182 4.340 0.029 0.000 0.202 327 Q C 2.228 178.151 176.000 -0.128 0.000 0.980 327 Q CA 1.676 57.401 55.803 -0.131 0.000 0.840 327 Q CB -0.286 28.385 28.738 -0.111 0.000 0.898 327 Q HN 0.775 nan 8.270 nan 0.000 0.424 328 M N -0.025 119.463 119.600 -0.186 0.000 2.108 328 M HA -0.235 4.262 4.480 0.029 0.000 0.261 328 M C 1.980 178.077 176.300 -0.339 0.000 1.066 328 M CA 1.405 56.468 55.300 -0.394 0.000 1.107 328 M CB -0.154 32.274 32.600 -0.287 0.000 1.356 328 M HN 0.387 nan 8.290 nan 0.000 0.406 329 C N -0.382 118.856 119.300 -0.103 0.000 2.432 329 C HA -0.188 4.289 4.460 0.029 0.000 0.277 329 C C 2.620 177.647 174.990 0.061 0.000 1.249 329 C CA 1.522 60.554 59.018 0.023 0.000 1.725 329 C CB -1.562 26.241 27.740 0.105 0.000 2.028 329 C HN 0.676 nan 8.230 nan 0.000 0.477 330 H N 1.223 120.257 119.070 -0.060 0.000 2.290 330 H HA -0.133 4.441 4.556 0.030 0.000 0.298 330 H C 1.996 177.317 175.328 -0.012 0.000 1.087 330 H CA 2.279 58.305 56.048 -0.037 0.000 1.291 330 H CB -0.336 29.383 29.762 -0.071 0.000 1.369 330 H HN 0.550 nan 8.280 nan 0.000 0.492 331 E N -0.976 119.140 120.200 -0.141 0.000 2.110 331 E HA -0.130 4.237 4.350 0.029 0.000 0.193 331 E C 1.267 177.951 176.600 0.139 0.000 0.988 331 E CA 1.031 57.349 56.400 -0.137 0.000 0.804 331 E CB -0.025 29.572 29.700 -0.172 0.000 0.745 331 E HN 0.440 nan 8.360 nan 0.000 0.458 332 F N -0.847 119.085 119.950 -0.031 0.000 2.765 332 F HA 0.315 4.876 4.527 0.056 0.000 0.302 332 F C 1.600 177.394 175.800 -0.011 0.000 1.111 332 F CA 0.484 58.478 58.000 -0.010 0.000 1.359 332 F CB 0.270 39.284 39.000 0.024 0.000 1.097 332 F HN 0.073 nan 8.300 nan 0.000 0.577 333 G N 0.740 109.629 108.800 0.148 0.000 2.132 333 G HA2 -0.256 3.721 3.960 0.029 0.000 0.234 333 G HA3 -0.256 3.721 3.960 0.029 0.000 0.234 333 G C 0.327 175.287 174.900 0.101 0.000 0.989 333 G CA 0.138 45.292 45.100 0.091 0.000 0.676 333 G HN 0.272 nan 8.290 nan 0.000 0.522 334 L N -0.373 120.924 121.223 0.124 0.000 2.569 334 L HA 0.727 5.084 4.340 0.029 0.000 0.247 334 L C 0.615 177.539 176.870 0.089 0.000 1.135 334 L CA -0.439 54.462 54.840 0.102 0.000 0.812 334 L CB 1.146 43.274 42.059 0.115 0.000 1.431 334 L HN 0.122 nan 8.230 nan 0.000 0.499 335 T N -0.741 113.850 114.554 0.060 0.000 2.881 335 T HA 0.214 4.581 4.350 0.029 0.000 0.291 335 T C -1.073 173.666 174.700 0.065 0.000 0.990 335 T CA -0.357 61.779 62.100 0.059 0.000 0.976 335 T CB 0.997 69.867 68.868 0.004 0.000 0.970 335 T HN 0.428 nan 8.240 nan 0.000 0.438 336 W N 3.090 124.337 121.300 -0.089 0.000 2.237 336 W HA 0.636 5.310 4.660 0.024 0.000 0.335 336 W C 0.312 176.754 176.519 -0.130 0.000 1.230 336 W CA 0.384 57.655 57.345 -0.124 0.000 1.253 336 W CB 0.748 30.137 29.460 -0.120 0.000 1.129 336 W HN 0.863 nan 8.180 nan 0.000 0.590 337 G N 1.594 109.790 108.800 -1.008 0.000 2.721 337 G HA2 0.513 4.490 3.960 0.029 0.000 0.296 337 G HA3 0.513 4.490 3.960 0.029 0.000 0.296 337 G C -1.809 172.168 174.900 -1.539 0.000 1.383 337 G CA -0.751 43.708 45.100 -1.068 0.000 0.788 337 G HN 0.552 nan 8.290 nan 0.000 0.500 338 S N -1.253 113.878 115.700 -0.950 0.000 2.540 338 S HA 0.555 5.042 4.470 0.029 0.000 0.275 338 S C -0.963 173.427 174.600 -0.350 0.000 1.123 338 S CA -0.745 57.043 58.200 -0.687 0.000 0.907 338 S CB 1.273 64.094 63.200 -0.631 0.000 1.081 338 S HN 0.979 nan 8.310 nan 0.000 0.476 339 H N 2.152 121.058 119.070 -0.273 0.000 2.508 339 H HA 0.777 5.351 4.556 0.029 0.000 0.344 339 H C -0.561 174.743 175.328 -0.039 0.000 1.192 339 H CA -0.075 55.928 56.048 -0.076 0.000 1.290 339 H CB 1.573 31.410 29.762 0.126 0.000 1.571 339 H HN 0.610 nan 8.280 nan 0.000 0.555 340 S N 2.776 118.049 115.700 -0.712 0.000 2.618 340 S HA 0.479 4.967 4.470 0.029 0.000 0.277 340 S C -1.366 173.112 174.600 -0.203 0.000 1.138 340 S CA -0.924 57.099 58.200 -0.294 0.000 0.844 340 S CB 1.625 64.866 63.200 0.068 0.000 1.127 340 S HN 0.822 nan 8.310 nan 0.000 0.474 341 N N 1.263 119.888 118.700 -0.125 0.000 2.405 341 N HA 0.379 5.136 4.740 0.029 0.000 0.285 341 N C -1.594 173.501 175.510 -0.692 0.000 1.262 341 N CA -0.699 52.083 53.050 -0.447 0.000 0.773 341 N CB 1.225 39.591 38.487 -0.202 0.000 1.490 341 N HN 0.737 nan 8.380 nan 0.000 0.486 342 N N 0.480 118.530 118.700 -1.084 0.000 2.359 342 N HA 0.004 4.762 4.740 0.029 0.000 0.261 342 N C -0.559 174.538 175.510 -0.688 0.000 1.267 342 N CA 0.877 53.347 53.050 -0.966 0.000 0.864 342 N CB 0.038 37.779 38.487 -1.243 0.000 1.063 342 N HN 0.546 nan 8.380 nan 0.000 0.474 343 H N -0.656 118.142 119.070 -0.454 0.000 2.960 343 H HA 0.553 5.127 4.556 0.029 0.000 0.323 343 H C -1.255 174.073 175.328 -0.000 0.000 1.326 343 H CA -1.030 54.943 56.048 -0.126 0.000 1.124 343 H CB 0.453 30.237 29.762 0.037 0.000 1.853 343 H HN 0.244 nan 8.280 nan 0.000 0.536 344 F N 0.235 120.454 119.950 0.448 0.000 2.377 344 F HA 0.157 4.701 4.527 0.029 0.000 0.335 344 F C 1.431 177.199 175.800 -0.054 0.000 1.099 344 F CA -0.369 57.832 58.000 0.335 0.000 1.072 344 F CB 0.688 39.851 39.000 0.271 0.000 1.417 344 F HN 0.799 nan 8.300 nan 0.000 0.495 345 D N -0.294 120.044 120.400 -0.103 0.000 2.371 345 D HA -0.110 4.547 4.640 0.029 0.000 0.221 345 D C 1.713 177.794 176.300 -0.365 0.000 0.986 345 D CA 1.122 54.783 54.000 -0.565 0.000 0.899 345 D CB -0.413 40.130 40.800 -0.429 0.000 0.902 345 D HN 0.462 nan 8.370 nan 0.000 0.530 346 I N 0.434 120.937 120.570 -0.112 0.000 2.277 346 I HA -0.191 3.996 4.170 0.029 0.000 0.243 346 I C 2.208 178.238 176.117 -0.144 0.000 1.094 346 I CA 0.658 61.880 61.300 -0.128 0.000 1.393 346 I CB -0.189 37.800 38.000 -0.019 0.000 1.078 346 I HN -0.073 nan 8.210 nan 0.000 0.417 347 S N 1.043 116.738 115.700 -0.009 0.000 2.382 347 S HA -0.165 4.322 4.470 0.029 0.000 0.228 347 S C 1.922 176.259 174.600 -0.439 0.000 1.027 347 S CA 1.101 59.318 58.200 0.028 0.000 0.991 347 S CB -0.388 62.928 63.200 0.194 0.000 0.823 347 S HN 0.281 nan 8.310 nan 0.000 0.469 348 L N 2.087 122.954 121.223 -0.593 0.000 1.990 348 L HA -0.155 4.202 4.340 0.029 0.000 0.213 348 L C 2.288 178.564 176.870 -0.991 0.000 1.072 348 L CA 2.232 56.455 54.840 -1.029 0.000 0.755 348 L CB -0.997 40.569 42.059 -0.822 0.000 0.889 348 L HN 0.262 nan 8.230 nan 0.000 0.432 349 A N -1.336 120.999 122.820 -0.808 0.000 2.014 349 A HA -0.146 4.191 4.320 0.029 0.000 0.218 349 A C 2.232 179.714 177.584 -0.169 0.000 1.163 349 A CA 1.639 53.302 52.037 -0.623 0.000 0.652 349 A CB -0.496 18.012 19.000 -0.821 0.000 0.808 349 A HN 0.557 nan 8.150 nan 0.000 0.449 350 M N -0.805 118.653 119.600 -0.235 0.000 2.067 350 M HA -0.109 4.388 4.480 0.029 0.000 0.260 350 M C 2.086 178.400 176.300 0.025 0.000 1.069 350 M CA 2.186 57.448 55.300 -0.063 0.000 1.117 350 M CB -0.613 31.952 32.600 -0.059 0.000 1.334 350 M HN 0.704 nan 8.290 nan 0.000 0.407 351 F N -1.153 118.815 119.950 0.030 0.000 2.502 351 F HA 0.030 4.574 4.527 0.030 0.000 0.298 351 F C 1.962 177.829 175.800 0.112 0.000 1.111 351 F CA 0.803 58.844 58.000 0.069 0.000 1.445 351 F CB -1.424 37.610 39.000 0.058 0.000 1.081 351 F HN -0.068 nan 8.300 nan 0.000 0.558 352 T N -0.332 114.216 114.554 -0.010 0.000 2.777 352 T HA -0.162 4.206 4.350 0.029 0.000 0.266 352 T C 1.450 176.161 174.700 0.018 0.000 1.040 352 T CA 2.144 64.278 62.100 0.057 0.000 1.141 352 T CB -0.531 68.370 68.868 0.055 0.000 0.868 352 T HN 0.460 nan 8.240 nan 0.000 0.444 353 H N 0.022 119.148 119.070 0.093 0.000 2.389 353 H HA 0.045 4.617 4.556 0.028 0.000 0.299 353 H C 2.287 177.644 175.328 0.049 0.000 1.081 353 H CA 1.061 57.146 56.048 0.062 0.000 1.345 353 H CB -0.292 29.494 29.762 0.041 0.000 1.393 353 H HN 0.074 nan 8.280 nan 0.000 0.520 354 V N 0.513 120.546 119.914 0.198 0.000 2.261 354 V HA -0.293 3.845 4.120 0.029 0.000 0.246 354 V C 2.536 178.668 176.094 0.063 0.000 1.047 354 V CA 1.841 64.224 62.300 0.139 0.000 1.015 354 V CB -0.924 31.030 31.823 0.219 0.000 0.642 354 V HN 0.595 nan 8.190 nan 0.000 0.446 355 A N -0.268 122.683 122.820 0.218 0.000 1.972 355 A HA -0.053 4.284 4.320 0.029 0.000 0.219 355 A C 2.326 179.912 177.584 0.003 0.000 1.169 355 A CA 1.778 53.930 52.037 0.192 0.000 0.635 355 A CB -0.649 18.606 19.000 0.425 0.000 0.810 355 A HN 0.596 nan 8.150 nan 0.000 0.446 356 A N -0.674 122.147 122.820 0.002 0.000 2.121 356 A HA 0.303 4.640 4.320 0.029 0.000 0.218 356 A C 2.006 179.545 177.584 -0.074 0.000 1.154 356 A CA 1.535 53.547 52.037 -0.042 0.000 0.679 356 A CB -0.481 18.481 19.000 -0.063 0.000 0.795 356 A HN 1.051 nan 8.150 nan 0.000 0.458 357 A N -1.092 121.665 122.820 -0.104 0.000 2.387 357 A HA 0.653 4.990 4.320 0.029 0.000 0.234 357 A C 1.002 178.428 177.584 -0.263 0.000 1.253 357 A CA 0.513 52.466 52.037 -0.140 0.000 0.894 357 A CB -0.466 18.480 19.000 -0.091 0.000 0.963 357 A HN 0.808 nan 8.150 nan 0.000 0.508 358 A N 1.888 124.485 122.820 -0.371 0.000 2.309 358 A HA 0.633 4.970 4.320 0.029 0.000 0.290 358 A C -2.658 174.717 177.584 -0.348 0.000 1.206 358 A CA -1.441 50.270 52.037 -0.543 0.000 0.850 358 A CB 0.123 18.591 19.000 -0.887 0.000 1.118 358 A HN 0.232 nan 8.150 nan 0.000 0.523 359 P HA 0.533 nan 4.420 nan 0.000 0.282 359 P C 0.784 177.769 177.300 -0.525 0.000 1.259 359 P CA 1.057 63.905 63.100 -0.421 0.000 0.826 359 P CB 1.122 32.530 31.700 -0.488 0.000 1.064 360 G N 0.567 109.037 108.800 -0.550 0.000 2.598 360 G HA2 -0.205 3.773 3.960 0.029 0.000 0.244 360 G HA3 -0.205 3.773 3.960 0.029 0.000 0.244 360 G C -0.624 174.225 174.900 -0.084 0.000 1.302 360 G CA -0.397 44.502 45.100 -0.335 0.000 0.903 360 G HN 0.806 nan 8.290 nan 0.000 0.575 361 K N 1.087 121.503 120.400 0.027 0.000 2.276 361 K HA 0.495 4.832 4.320 0.029 0.000 0.285 361 K C 0.622 177.267 176.600 0.075 0.000 1.062 361 K CA -0.273 56.043 56.287 0.048 0.000 0.918 361 K CB -0.037 32.500 32.500 0.062 0.000 1.055 361 K HN 0.760 nan 8.250 nan 0.000 0.477 362 I N -0.018 120.604 120.570 0.087 0.000 2.750 362 I HA 0.390 4.577 4.170 0.029 0.000 0.308 362 I C 0.309 176.478 176.117 0.086 0.000 1.016 362 I CA -0.889 60.503 61.300 0.154 0.000 1.098 362 I CB 1.852 40.025 38.000 0.289 0.000 1.279 362 I HN 0.334 nan 8.210 nan 0.000 0.454 363 T N 2.276 116.849 114.554 0.032 0.000 2.824 363 T HA 0.598 4.965 4.350 0.029 0.000 0.277 363 T C 0.200 174.890 174.700 -0.017 0.000 0.975 363 T CA -0.191 61.895 62.100 -0.022 0.000 0.966 363 T CB 0.892 69.684 68.868 -0.127 0.000 1.054 363 T HN 0.852 nan 8.240 nan 0.000 0.533 364 A N 3.204 126.018 122.820 -0.011 0.000 2.477 364 A HA 0.447 4.784 4.320 0.029 0.000 0.246 364 A C 0.370 177.907 177.584 -0.078 0.000 1.078 364 A CA -0.476 51.550 52.037 -0.017 0.000 0.770 364 A CB -0.241 18.745 19.000 -0.023 0.000 1.011 364 A HN 0.711 nan 8.150 nan 0.000 0.494 365 I N 2.571 123.103 120.570 -0.064 0.000 2.471 365 I HA 0.068 4.255 4.170 0.029 0.000 0.286 365 I C 0.000 176.024 176.117 -0.156 0.000 1.079 365 I CA -0.262 60.955 61.300 -0.138 0.000 1.398 365 I CB 0.029 38.016 38.000 -0.023 0.000 1.403 365 I HN 0.558 nan 8.210 nan 0.000 0.530 366 D N 4.107 124.356 120.400 -0.252 0.000 2.414 366 D HA 0.314 4.971 4.640 0.029 0.000 0.242 366 D C 0.419 176.628 176.300 -0.153 0.000 1.129 366 D CA 0.554 54.411 54.000 -0.237 0.000 0.885 366 D CB 0.814 41.445 40.800 -0.282 0.000 1.198 366 D HN 0.563 nan 8.370 nan 0.000 0.437 367 T N 0.534 115.153 114.554 0.108 0.000 3.097 367 T HA 0.221 4.588 4.350 0.029 0.000 0.332 367 T C -0.465 174.554 174.700 0.530 0.000 1.269 367 T CA -0.578 61.762 62.100 0.400 0.000 1.076 367 T CB 0.584 69.806 68.868 0.590 0.000 1.209 367 T HN 0.355 nan 8.240 nan 0.000 0.474 368 H N 2.668 122.042 119.070 0.508 0.000 2.539 368 H HA 0.267 4.840 4.556 0.028 0.000 0.269 368 H C 1.514 177.014 175.328 0.287 0.000 0.980 368 H CA 0.129 56.380 56.048 0.338 0.000 1.152 368 H CB 0.218 30.009 29.762 0.049 0.000 1.407 368 H HN 0.625 nan 8.280 nan 0.000 0.564 369 W N 2.057 123.431 121.300 0.123 0.000 2.290 369 W HA -0.315 4.362 4.660 0.028 0.000 0.318 369 W C 1.611 178.165 176.519 0.058 0.000 1.248 369 W CA 2.026 59.375 57.345 0.007 0.000 1.263 369 W CB -0.197 29.350 29.460 0.145 0.000 1.147 369 W HN 0.376 nan 8.180 nan 0.000 0.494 370 I N -1.974 118.535 120.570 -0.102 0.000 2.399 370 I HA -0.278 3.909 4.170 0.029 0.000 0.254 370 I C 1.824 178.001 176.117 0.099 0.000 1.146 370 I CA 1.904 63.025 61.300 -0.297 0.000 1.412 370 I CB -1.351 36.213 38.000 -0.726 0.000 1.076 370 I HN -0.050 nan 8.210 nan 0.000 0.432 371 W N 0.912 122.295 121.300 0.139 0.000 2.584 371 W HA 0.021 4.697 4.660 0.028 0.000 0.264 371 W C 2.243 178.711 176.519 -0.086 0.000 1.264 371 W CA 0.291 57.680 57.345 0.075 0.000 1.306 371 W CB -0.279 29.144 29.460 -0.062 0.000 1.110 371 W HN 0.152 nan 8.180 nan 0.000 0.606 372 Q N -0.254 119.503 119.800 -0.071 0.000 2.317 372 Q HA 0.068 4.425 4.340 0.029 0.000 0.220 372 Q C 0.862 176.558 176.000 -0.506 0.000 0.873 372 Q CA 0.253 55.936 55.803 -0.200 0.000 0.936 372 Q CB 0.090 28.726 28.738 -0.169 0.000 1.105 372 Q HN 0.012 nan 8.270 nan 0.000 0.520 373 E N -0.511 119.200 120.200 -0.814 0.000 2.404 373 E HA 0.215 4.583 4.350 0.029 0.000 0.261 373 E C 0.740 177.212 176.600 -0.214 0.000 1.074 373 E CA 0.949 56.846 56.400 -0.840 0.000 0.917 373 E CB 0.535 29.721 29.700 -0.856 0.000 0.965 373 E HN 0.318 nan 8.360 nan 0.000 0.433 374 G N 4.066 112.818 108.800 -0.080 0.000 2.579 374 G HA2 -0.342 3.635 3.960 0.029 0.000 0.222 374 G HA3 -0.342 3.635 3.960 0.029 0.000 0.222 374 G C 0.602 175.419 174.900 -0.138 0.000 1.201 374 G CA 0.596 45.644 45.100 -0.087 0.000 0.710 374 G HN 0.636 nan 8.290 nan 0.000 0.516 375 N N 0.968 119.564 118.700 -0.174 0.000 2.200 375 N HA 0.280 5.037 4.740 0.029 0.000 0.224 375 N C 0.316 175.855 175.510 0.048 0.000 1.179 375 N CA 0.339 53.340 53.050 -0.082 0.000 0.877 375 N CB 0.403 38.802 38.487 -0.147 0.000 1.072 375 N HN 0.670 nan 8.380 nan 0.000 0.519 376 Q N 0.451 120.319 119.800 0.113 0.000 2.345 376 Q HA 0.548 4.905 4.340 0.029 0.000 0.275 376 Q C -1.000 175.255 176.000 0.424 0.000 1.063 376 Q CA -0.879 55.095 55.803 0.285 0.000 0.819 376 Q CB 3.134 32.102 28.738 0.384 0.000 1.356 376 Q HN 0.386 nan 8.270 nan 0.000 0.418 377 R N 1.040 121.801 120.500 0.435 0.000 2.753 377 R HA 0.347 4.704 4.340 0.029 0.000 0.272 377 R C -1.361 175.059 176.300 0.199 0.000 1.034 377 R CA -0.714 55.648 56.100 0.435 0.000 0.869 377 R CB 0.278 30.788 30.300 0.350 0.000 1.264 377 R HN 0.678 nan 8.270 nan 0.000 0.481 378 L N 0.325 121.619 121.223 0.118 0.000 2.878 378 L HA 0.217 4.574 4.340 0.029 0.000 0.253 378 L C 0.531 177.395 176.870 -0.011 0.000 1.135 378 L CA 0.367 55.179 54.840 -0.047 0.000 0.943 378 L CB 1.241 43.179 42.059 -0.203 0.000 1.307 378 L HN 0.913 nan 8.230 nan 0.000 0.545 379 T N -4.242 110.333 114.554 0.035 0.000 2.950 379 T HA 0.314 4.681 4.350 0.029 0.000 0.288 379 T C 0.862 175.598 174.700 0.060 0.000 1.035 379 T CA -0.754 61.360 62.100 0.023 0.000 1.028 379 T CB 2.144 71.005 68.868 -0.010 0.000 1.109 379 T HN -0.095 nan 8.240 nan 0.000 0.514 380 K N 0.304 120.735 120.400 0.052 0.000 2.097 380 K HA 0.012 4.349 4.320 0.029 0.000 0.205 380 K C 0.290 176.946 176.600 0.094 0.000 1.050 380 K CA 1.196 57.523 56.287 0.066 0.000 0.938 380 K CB 0.051 32.583 32.500 0.053 0.000 0.718 380 K HN 0.682 nan 8.250 nan 0.000 0.442 381 E N 1.100 121.365 120.200 0.109 0.000 2.502 381 E HA 0.222 4.589 4.350 0.029 0.000 0.261 381 E C -2.675 174.041 176.600 0.195 0.000 0.974 381 E CA -1.826 54.662 56.400 0.146 0.000 0.795 381 E CB 1.765 31.545 29.700 0.135 0.000 1.385 381 E HN -0.020 nan 8.360 nan 0.000 0.400 382 P HA 0.003 nan 4.420 nan 0.000 0.266 382 P C -0.391 177.115 177.300 0.343 0.000 1.195 382 P CA 0.007 63.243 63.100 0.228 0.000 0.768 382 P CB 0.294 32.218 31.700 0.374 0.000 0.838 383 F N 1.502 121.460 119.950 0.013 0.000 2.553 383 F HA 0.089 4.633 4.527 0.028 0.000 0.356 383 F C 1.446 177.307 175.800 0.103 0.000 1.142 383 F CA -0.005 58.001 58.000 0.009 0.000 1.322 383 F CB -0.301 38.649 39.000 -0.083 0.000 1.126 383 F HN 0.331 nan 8.300 nan 0.000 0.599 384 E N 2.317 122.677 120.200 0.268 0.000 2.207 384 E HA 0.487 4.854 4.350 0.029 0.000 0.270 384 E C -0.931 175.784 176.600 0.191 0.000 0.927 384 E CA -0.762 55.791 56.400 0.255 0.000 0.799 384 E CB 2.275 32.084 29.700 0.182 0.000 1.172 384 E HN 0.345 nan 8.360 nan 0.000 0.404 385 I N 2.690 123.396 120.570 0.226 0.000 2.307 385 I HA 0.230 4.417 4.170 0.029 0.000 0.289 385 I C -0.400 175.738 176.117 0.035 0.000 1.021 385 I CA -0.245 61.127 61.300 0.120 0.000 1.224 385 I CB 0.467 38.524 38.000 0.095 0.000 1.376 385 I HN 0.224 nan 8.210 nan 0.000 0.470 386 K N 4.250 124.629 120.400 -0.036 0.000 2.471 386 K HA 0.513 4.850 4.320 0.029 0.000 0.252 386 K C 0.420 176.953 176.600 -0.113 0.000 0.938 386 K CA -0.664 55.571 56.287 -0.087 0.000 0.796 386 K CB 2.073 34.540 32.500 -0.055 0.000 1.161 386 K HN 0.766 nan 8.250 nan 0.000 0.425 387 G N 1.546 110.248 108.800 -0.162 0.000 2.179 387 G HA2 -0.257 3.720 3.960 0.029 0.000 0.257 387 G HA3 -0.257 3.720 3.960 0.029 0.000 0.257 387 G C 0.750 175.575 174.900 -0.124 0.000 1.010 387 G CA 0.696 45.722 45.100 -0.123 0.000 0.736 387 G HN 1.225 nan 8.290 nan 0.000 0.513 388 G N -2.061 106.592 108.800 -0.245 0.000 2.155 388 G HA2 -0.169 3.808 3.960 0.029 0.000 0.257 388 G HA3 -0.169 3.808 3.960 0.029 0.000 0.257 388 G C 0.227 175.107 174.900 -0.032 0.000 0.983 388 G CA 0.858 45.835 45.100 -0.204 0.000 0.676 388 G HN 1.458 nan 8.290 nan 0.000 0.528 389 L N -0.352 120.847 121.223 -0.040 0.000 2.362 389 L HA 0.757 5.114 4.340 0.029 0.000 0.271 389 L C -0.030 176.848 176.870 0.014 0.000 1.002 389 L CA -1.359 53.483 54.840 0.004 0.000 0.818 389 L CB 2.477 44.529 42.059 -0.011 0.000 1.298 389 L HN -0.075 nan 8.230 nan 0.000 0.420 390 V N 2.097 122.031 119.914 0.033 0.000 2.448 390 V HA 0.346 4.483 4.120 0.029 0.000 0.295 390 V C -0.312 175.748 176.094 -0.057 0.000 1.025 390 V CA -0.875 61.437 62.300 0.019 0.000 0.859 390 V CB 1.649 33.525 31.823 0.088 0.000 0.988 390 V HN 0.625 nan 8.190 nan 0.000 0.431 391 Q N 2.675 122.398 119.800 -0.128 0.000 2.327 391 Q HA 0.359 4.716 4.340 0.029 0.000 0.254 391 Q C -0.411 175.406 176.000 -0.305 0.000 0.952 391 Q CA -0.303 55.392 55.803 -0.181 0.000 0.884 391 Q CB 1.900 30.533 28.738 -0.175 0.000 1.224 391 Q HN 0.545 nan 8.270 nan 0.000 0.422 392 V N 5.281 125.044 119.914 -0.251 0.000 2.408 392 V HA 0.170 4.307 4.120 0.029 0.000 0.267 392 V C -1.920 174.007 176.094 -0.279 0.000 1.047 392 V CA -1.471 60.637 62.300 -0.320 0.000 0.937 392 V CB 0.542 32.222 31.823 -0.237 0.000 0.999 392 V HN 0.618 nan 8.190 nan 0.000 0.472 393 P HA 0.161 nan 4.420 nan 0.000 0.269 393 P C 0.637 177.905 177.300 -0.052 0.000 1.209 393 P CA -0.127 62.859 63.100 -0.191 0.000 0.776 393 P CB 1.045 32.655 31.700 -0.149 0.000 0.876 394 E N 1.223 121.397 120.200 -0.043 0.000 2.230 394 E HA -0.049 4.319 4.350 0.029 0.000 0.192 394 E C 0.683 177.287 176.600 0.008 0.000 0.987 394 E CA 0.449 56.842 56.400 -0.012 0.000 0.841 394 E CB 0.115 29.800 29.700 -0.024 0.000 0.783 394 E HN 0.553 nan 8.360 nan 0.000 0.481 395 K N 2.242 122.645 120.400 0.005 0.000 2.440 395 K HA 0.080 4.418 4.320 0.029 0.000 0.270 395 K C -2.519 174.088 176.600 0.010 0.000 0.980 395 K CA -1.237 55.053 56.287 0.005 0.000 0.953 395 K CB -0.150 32.352 32.500 0.003 0.000 0.925 395 K HN -0.303 nan 8.250 nan 0.000 0.497 396 P HA -0.006 nan 4.420 nan 0.000 0.268 396 P C 0.548 177.802 177.300 -0.076 0.000 1.208 396 P CA 0.948 64.017 63.100 -0.051 0.000 0.777 396 P CB 0.377 32.034 31.700 -0.072 0.000 0.875 397 G N 0.898 109.628 108.800 -0.116 0.000 2.569 397 G HA2 -0.303 3.674 3.960 0.029 0.000 0.259 397 G HA3 -0.303 3.674 3.960 0.029 0.000 0.259 397 G C 0.805 175.566 174.900 -0.231 0.000 1.263 397 G CA 0.055 45.057 45.100 -0.164 0.000 0.928 397 G HN 0.481 nan 8.290 nan 0.000 0.572 398 L N 1.497 122.602 121.223 -0.197 0.000 2.191 398 L HA 0.208 4.565 4.340 0.029 0.000 0.212 398 L C 2.519 179.476 176.870 0.145 0.000 1.103 398 L CA 1.630 56.369 54.840 -0.169 0.000 0.769 398 L CB -0.670 41.330 42.059 -0.098 0.000 0.908 398 L HN 2.207 nan 8.230 nan 0.000 0.438 399 G N 0.326 109.194 108.800 0.113 0.000 2.149 399 G HA2 -0.216 3.761 3.960 0.029 0.000 0.235 399 G HA3 -0.216 3.761 3.960 0.029 0.000 0.235 399 G C 0.029 175.080 174.900 0.252 0.000 1.018 399 G CA 0.239 45.466 45.100 0.212 0.000 0.728 399 G HN 0.351 nan 8.290 nan 0.000 0.508 400 V N -3.953 116.029 119.914 0.114 0.000 3.074 400 V HA 0.961 5.098 4.120 0.029 0.000 0.314 400 V C -0.477 175.627 176.094 0.017 0.000 1.117 400 V CA -1.330 61.007 62.300 0.061 0.000 1.014 400 V CB 2.312 34.103 31.823 -0.053 0.000 1.057 400 V HN 0.227 nan 8.190 nan 0.000 0.438 401 E N 2.130 122.339 120.200 0.015 0.000 2.255 401 E HA 0.463 4.831 4.350 0.029 0.000 0.256 401 E C -0.712 175.885 176.600 -0.004 0.000 0.887 401 E CA -0.545 55.858 56.400 0.005 0.000 0.782 401 E CB 2.360 32.071 29.700 0.019 0.000 1.214 401 E HN 0.822 nan 8.360 nan 0.000 0.417 402 I N 2.020 122.579 120.570 -0.018 0.000 2.993 402 I HA -0.033 4.154 4.170 0.029 0.000 0.286 402 I C -0.090 176.017 176.117 -0.016 0.000 1.215 402 I CA 0.634 61.918 61.300 -0.027 0.000 1.393 402 I CB 0.562 38.538 38.000 -0.041 0.000 1.371 402 I HN 0.485 nan 8.210 nan 0.000 0.602 403 D N 7.351 127.740 120.400 -0.019 0.000 2.462 403 D HA 0.128 4.785 4.640 0.029 0.000 0.249 403 D C 0.780 177.065 176.300 -0.024 0.000 1.117 403 D CA -0.470 53.525 54.000 -0.009 0.000 0.900 403 D CB 1.052 41.858 40.800 0.010 0.000 1.039 403 D HN 0.457 nan 8.370 nan 0.000 0.516 404 M N 1.711 121.296 119.600 -0.024 0.000 2.346 404 M HA -0.134 4.363 4.480 0.029 0.000 0.263 404 M C 1.333 177.618 176.300 -0.024 0.000 1.064 404 M CA 1.124 56.405 55.300 -0.032 0.000 1.083 404 M CB -0.717 31.866 32.600 -0.029 0.000 1.399 404 M HN 0.389 nan 8.290 nan 0.000 0.435 405 D N -0.253 120.141 120.400 -0.011 0.000 2.097 405 D HA -0.159 4.498 4.640 0.029 0.000 0.197 405 D C 2.064 178.362 176.300 -0.003 0.000 0.984 405 D CA 1.119 55.118 54.000 -0.002 0.000 0.826 405 D CB 0.258 41.062 40.800 0.008 0.000 0.973 405 D HN 0.232 nan 8.370 nan 0.000 0.460 406 Q N 0.111 119.906 119.800 -0.007 0.000 2.050 406 Q HA -0.113 4.244 4.340 0.029 0.000 0.202 406 Q C 2.532 178.498 176.000 -0.056 0.000 0.980 406 Q CA 0.780 56.574 55.803 -0.015 0.000 0.840 406 Q CB -0.615 28.118 28.738 -0.008 0.000 0.898 406 Q HN 0.298 nan 8.270 nan 0.000 0.424 407 V N 1.219 121.087 119.914 -0.078 0.000 2.252 407 V HA -0.299 3.838 4.120 0.029 0.000 0.249 407 V C 2.380 178.446 176.094 -0.047 0.000 1.056 407 V CA 1.749 63.984 62.300 -0.107 0.000 1.022 407 V CB -0.524 31.233 31.823 -0.110 0.000 0.641 407 V HN 0.336 nan 8.190 nan 0.000 0.445 408 M N -0.546 119.046 119.600 -0.014 0.000 2.159 408 M HA -0.126 4.371 4.480 0.029 0.000 0.263 408 M C 2.089 178.429 176.300 0.066 0.000 1.063 408 M CA 1.528 56.856 55.300 0.047 0.000 1.110 408 M CB -1.203 31.413 32.600 0.026 0.000 1.374 408 M HN 0.358 nan 8.290 nan 0.000 0.411 409 K N 0.055 120.470 120.400 0.025 0.000 2.026 409 K HA -0.049 4.288 4.320 0.029 0.000 0.208 409 K C 2.067 178.678 176.600 0.017 0.000 1.048 409 K CA 1.605 57.906 56.287 0.024 0.000 0.929 409 K CB -0.416 32.102 32.500 0.029 0.000 0.713 409 K HN 0.313 nan 8.250 nan 0.000 0.439 410 A N 1.253 124.066 122.820 -0.011 0.000 1.972 410 A HA -0.212 4.126 4.320 0.029 0.000 0.219 410 A C 1.991 179.576 177.584 0.000 0.000 1.169 410 A CA 1.742 53.754 52.037 -0.041 0.000 0.635 410 A CB -0.694 18.193 19.000 -0.188 0.000 0.810 410 A HN 0.376 nan 8.150 nan 0.000 0.446 411 H N 0.304 119.327 119.070 -0.078 0.000 2.321 411 H HA -0.094 4.479 4.556 0.028 0.000 0.300 411 H C 1.871 177.205 175.328 0.010 0.000 1.087 411 H CA 2.149 58.167 56.048 -0.050 0.000 1.319 411 H CB -0.239 29.482 29.762 -0.068 0.000 1.379 411 H HN 0.612 nan 8.280 nan 0.000 0.501 412 E N -0.320 119.786 120.200 -0.158 0.000 2.085 412 E HA -0.159 4.209 4.350 0.029 0.000 0.194 412 E C 2.217 178.703 176.600 -0.190 0.000 0.994 412 E CA 1.072 57.349 56.400 -0.204 0.000 0.801 412 E CB -0.191 29.455 29.700 -0.090 0.000 0.743 412 E HN 0.305 nan 8.360 nan 0.000 0.453 413 L N 0.252 121.406 121.223 -0.115 0.000 2.042 413 L HA -0.224 4.133 4.340 0.029 0.000 0.210 413 L C 2.219 178.994 176.870 -0.157 0.000 1.076 413 L CA 1.748 56.515 54.840 -0.122 0.000 0.749 413 L CB -0.571 41.434 42.059 -0.090 0.000 0.893 413 L HN 0.178 nan 8.230 nan 0.000 0.432 414 Y N -0.596 119.550 120.300 -0.256 0.000 2.224 414 Y HA -0.282 4.285 4.550 0.028 0.000 0.289 414 Y C 2.500 178.251 175.900 -0.249 0.000 1.146 414 Y CA 1.883 59.842 58.100 -0.234 0.000 1.182 414 Y CB 0.036 38.395 38.460 -0.169 0.000 0.983 414 Y HN 0.319 nan 8.280 nan 0.000 0.524 415 Q N 0.596 120.267 119.800 -0.215 0.000 2.020 415 Q HA -0.211 4.146 4.340 0.029 0.000 0.198 415 Q C 2.227 178.042 176.000 -0.309 0.000 0.974 415 Q CA 1.722 57.364 55.803 -0.268 0.000 0.829 415 Q CB -0.564 27.993 28.738 -0.302 0.000 0.894 415 Q HN 0.488 nan 8.270 nan 0.000 0.433 416 K N 0.234 120.423 120.400 -0.351 0.000 2.281 416 K HA -0.164 4.173 4.320 0.029 0.000 0.203 416 K C 1.081 177.264 176.600 -0.694 0.000 1.046 416 K CA 1.158 57.145 56.287 -0.499 0.000 0.938 416 K CB 0.078 32.245 32.500 -0.556 0.000 0.737 416 K HN 0.331 nan 8.250 nan 0.000 0.458 417 H N -1.423 117.416 119.070 -0.385 0.000 2.672 417 H HA 0.144 4.718 4.556 0.029 0.000 0.277 417 H C 0.706 175.835 175.328 -0.331 0.000 1.074 417 H CA 0.440 56.261 56.048 -0.378 0.000 1.173 417 H CB 0.973 30.412 29.762 -0.539 0.000 1.558 417 H HN 0.426 nan 8.280 nan 0.000 0.539 418 G N 2.150 110.775 108.800 -0.292 0.000 2.341 418 G HA2 -0.302 3.675 3.960 0.029 0.000 0.292 418 G HA3 -0.302 3.675 3.960 0.029 0.000 0.292 418 G C 0.255 174.960 174.900 -0.324 0.000 1.021 418 G CA 0.179 45.112 45.100 -0.279 0.000 0.905 418 G HN 0.291 nan 8.290 nan 0.000 0.508 419 L N -0.596 120.318 121.223 -0.516 0.000 2.439 419 L HA 0.601 4.958 4.340 0.029 0.000 0.269 419 L C 1.365 177.917 176.870 -0.531 0.000 1.179 419 L CA 0.424 54.976 54.840 -0.480 0.000 0.828 419 L CB 0.898 42.671 42.059 -0.478 0.000 1.106 419 L HN 0.307 nan 8.230 nan 0.000 0.467 420 G N 0.581 109.278 108.800 -0.170 0.000 3.198 420 G HA2 0.629 4.606 3.960 0.029 0.000 0.166 420 G HA3 0.629 4.606 3.960 0.029 0.000 0.166 420 G C -1.226 173.713 174.900 0.065 0.000 1.134 420 G CA 0.059 45.162 45.100 0.005 0.000 0.941 420 G HN 0.757 nan 8.290 nan 0.000 0.639 421 A N 0.079 122.931 122.820 0.053 0.000 2.371 421 A HA 0.618 4.955 4.320 0.029 0.000 0.257 421 A C 0.814 178.403 177.584 0.008 0.000 1.089 421 A CA -0.246 51.819 52.037 0.046 0.000 0.794 421 A CB 0.229 19.274 19.000 0.075 0.000 1.029 421 A HN 0.773 nan 8.150 nan 0.000 0.488 422 R N 1.030 121.492 120.500 -0.063 0.000 2.583 422 R HA 0.059 4.416 4.340 0.029 0.000 0.274 422 R C -1.300 174.986 176.300 -0.024 0.000 0.998 422 R CA 0.629 56.632 56.100 -0.162 0.000 1.081 422 R CB 0.261 30.256 30.300 -0.507 0.000 0.940 422 R HN 0.669 nan 8.270 nan 0.000 0.413 423 D N 2.945 123.334 120.400 -0.018 0.000 2.336 423 D HA 0.133 4.790 4.640 0.029 0.000 0.248 423 D C -0.829 175.502 176.300 0.052 0.000 1.326 423 D CA -0.561 53.479 54.000 0.067 0.000 0.973 423 D CB 1.167 42.009 40.800 0.070 0.000 1.255 423 D HN 0.518 nan 8.370 nan 0.000 0.558 424 D N 1.787 122.240 120.400 0.089 0.000 2.363 424 D HA 0.071 4.728 4.640 0.029 0.000 0.220 424 D C 1.755 178.076 176.300 0.034 0.000 0.994 424 D CA 0.487 54.525 54.000 0.062 0.000 0.890 424 D CB 0.378 41.248 40.800 0.116 0.000 0.906 424 D HN 0.475 nan 8.370 nan 0.000 0.530 425 A N 0.565 123.468 122.820 0.139 0.000 2.016 425 A HA -0.049 4.289 4.320 0.029 0.000 0.217 425 A C 2.005 179.642 177.584 0.090 0.000 1.162 425 A CA 0.463 52.618 52.037 0.196 0.000 0.662 425 A CB -0.374 18.884 19.000 0.429 0.000 0.812 425 A HN 0.156 nan 8.150 nan 0.000 0.450 426 M N 0.470 120.119 119.600 0.080 0.000 2.163 426 M HA -0.195 4.302 4.480 0.029 0.000 0.258 426 M C 2.079 178.428 176.300 0.082 0.000 1.071 426 M CA 2.515 57.856 55.300 0.068 0.000 1.093 426 M CB -1.252 31.394 32.600 0.076 0.000 1.285 426 M HN 0.367 nan 8.290 nan 0.000 0.420 427 G N 0.676 109.542 108.800 0.111 0.000 2.469 427 G HA2 -0.246 3.731 3.960 0.029 0.000 0.220 427 G HA3 -0.246 3.731 3.960 0.029 0.000 0.220 427 G C 1.428 176.384 174.900 0.093 0.000 1.136 427 G CA 1.083 46.299 45.100 0.194 0.000 0.759 427 G HN 0.485 nan 8.290 nan 0.000 0.562 428 M N 0.351 119.875 119.600 -0.126 0.000 2.279 428 M HA -0.055 4.442 4.480 0.029 0.000 0.264 428 M C 2.472 178.712 176.300 -0.101 0.000 1.062 428 M CA 0.852 55.983 55.300 -0.283 0.000 1.099 428 M CB -0.900 31.168 32.600 -0.887 0.000 1.394 428 M HN 0.182 nan 8.290 nan 0.000 0.426 429 Q N -0.494 119.251 119.800 -0.091 0.000 2.234 429 Q HA -0.131 4.226 4.340 0.029 0.000 0.206 429 Q C 1.780 177.637 176.000 -0.237 0.000 0.980 429 Q CA 1.581 57.281 55.803 -0.171 0.000 0.869 429 Q CB -0.850 27.702 28.738 -0.310 0.000 0.912 429 Q HN 0.625 nan 8.270 nan 0.000 0.436 430 Y N -0.411 119.899 120.300 0.017 0.000 2.365 430 Y HA -0.015 4.552 4.550 0.028 0.000 0.293 430 Y C 2.076 177.979 175.900 0.005 0.000 1.119 430 Y CA 0.481 58.590 58.100 0.016 0.000 1.203 430 Y CB 0.052 38.524 38.460 0.020 0.000 1.026 430 Y HN -0.000 nan 8.280 nan 0.000 0.549 431 L N -0.836 120.451 121.223 0.106 0.000 2.202 431 L HA 0.126 4.483 4.340 0.029 0.000 0.205 431 L C -0.036 176.863 176.870 0.048 0.000 1.083 431 L CA 0.734 55.603 54.840 0.049 0.000 0.790 431 L CB 0.130 42.182 42.059 -0.011 0.000 0.942 431 L HN 0.016 nan 8.230 nan 0.000 0.452 432 I N 0.384 120.988 120.570 0.055 0.000 2.540 432 I HA 0.269 4.456 4.170 0.029 0.000 0.280 432 I C -2.571 173.621 176.117 0.126 0.000 1.083 432 I CA -1.725 59.645 61.300 0.116 0.000 1.080 432 I CB 1.962 40.091 38.000 0.215 0.000 1.205 432 I HN -0.283 nan 8.210 nan 0.000 0.459 433 P HA 0.115 nan 4.420 nan 0.000 0.263 433 P C 0.977 178.323 177.300 0.076 0.000 1.195 433 P CA 0.696 63.822 63.100 0.043 0.000 0.762 433 P CB 0.653 32.366 31.700 0.022 0.000 0.799 434 G N 2.218 111.065 108.800 0.078 0.000 2.148 434 G HA2 -0.259 3.719 3.960 0.029 0.000 0.254 434 G HA3 -0.259 3.719 3.960 0.029 0.000 0.254 434 G C -0.049 174.935 174.900 0.140 0.000 0.981 434 G CA -0.341 44.809 45.100 0.084 0.000 0.670 434 G HN 0.556 nan 8.290 nan 0.000 0.528 435 W N 2.348 123.649 121.300 0.002 0.000 2.314 435 W HA 0.427 5.104 4.660 0.028 0.000 0.339 435 W C 0.905 177.450 176.519 0.043 0.000 1.293 435 W CA 1.173 58.532 57.345 0.024 0.000 1.288 435 W CB 0.560 30.041 29.460 0.035 0.000 1.186 435 W HN 0.572 nan 8.180 nan 0.000 0.566 436 T N 4.008 118.168 114.554 -0.656 0.000 2.906 436 T HA 0.403 4.770 4.350 0.029 0.000 0.295 436 T C -0.798 173.093 174.700 -1.349 0.000 1.075 436 T CA -1.012 60.707 62.100 -0.635 0.000 1.005 436 T CB 1.283 70.008 68.868 -0.238 0.000 1.136 436 T HN 0.445 nan 8.240 nan 0.000 0.498 437 F N 1.658 121.059 119.950 -0.914 0.000 2.563 437 F HA 0.395 4.939 4.527 0.027 0.000 0.363 437 F C 0.165 175.715 175.800 -0.417 0.000 1.123 437 F CA 0.352 57.962 58.000 -0.651 0.000 1.307 437 F CB 0.478 39.403 39.000 -0.125 0.000 1.115 437 F HN 0.620 nan 8.300 nan 0.000 0.592 438 D N 4.875 124.637 120.400 -1.064 0.000 2.386 438 D HA 0.071 4.728 4.640 0.029 0.000 0.247 438 D C 0.262 175.955 176.300 -1.012 0.000 1.336 438 D CA -0.442 53.065 54.000 -0.822 0.000 0.976 438 D CB 0.534 41.061 40.800 -0.456 0.000 1.257 438 D HN 0.788 nan 8.370 nan 0.000 0.570 439 N N 1.964 120.037 118.700 -1.044 0.000 2.635 439 N HA -0.122 4.635 4.740 0.029 0.000 0.191 439 N C 0.505 175.866 175.510 -0.248 0.000 1.155 439 N CA 0.493 53.195 53.050 -0.580 0.000 0.927 439 N CB 0.338 38.740 38.487 -0.141 0.000 0.976 439 N HN 0.007 nan 8.380 nan 0.000 0.448 440 K N 0.083 120.343 120.400 -0.233 0.000 2.592 440 K HA 0.211 4.548 4.320 0.029 0.000 0.203 440 K C -0.595 175.966 176.600 -0.064 0.000 1.070 440 K CA -0.144 56.082 56.287 -0.101 0.000 1.062 440 K CB 0.961 33.425 32.500 -0.061 0.000 0.814 440 K HN 0.175 nan 8.250 nan 0.000 0.502 441 R N 1.651 122.088 120.500 -0.106 0.000 2.531 441 R HA 0.242 4.599 4.340 0.029 0.000 0.293 441 R C -2.914 173.399 176.300 0.022 0.000 1.124 441 R CA -1.554 54.526 56.100 -0.034 0.000 0.945 441 R CB 1.620 31.879 30.300 -0.069 0.000 1.195 441 R HN -0.185 nan 8.270 nan 0.000 0.433 442 P HA -0.096 nan 4.420 nan 0.000 0.260 442 P C 1.198 178.607 177.300 0.180 0.000 1.172 442 P CA -0.109 63.076 63.100 0.140 0.000 0.760 442 P CB 0.297 32.091 31.700 0.157 0.000 0.773 443 C N 3.507 122.968 119.300 0.269 0.000 2.391 443 C HA -0.213 4.264 4.460 0.029 0.000 0.276 443 C C 1.966 177.177 174.990 0.367 0.000 1.191 443 C CA 1.117 60.401 59.018 0.443 0.000 1.808 443 C CB -1.670 26.271 27.740 0.336 0.000 2.095 443 C HN 0.442 nan 8.230 nan 0.000 0.478 444 M N 0.833 120.534 119.600 0.168 0.000 2.561 444 M HA 0.247 4.744 4.480 0.029 0.000 0.238 444 M C 0.403 176.764 176.300 0.102 0.000 1.131 444 M CA 0.431 55.792 55.300 0.102 0.000 1.046 444 M CB -0.244 32.355 32.600 -0.002 0.000 1.532 444 M HN 0.275 nan 8.290 nan 0.000 0.497 445 V N 2.778 122.763 119.914 0.118 0.000 2.304 445 V HA 0.367 4.504 4.120 0.029 0.000 0.269 445 V C 0.269 176.408 176.094 0.074 0.000 1.036 445 V CA -0.358 61.986 62.300 0.074 0.000 0.840 445 V CB 0.586 32.442 31.823 0.056 0.000 1.036 445 V HN 0.275 nan 8.190 nan 0.000 0.466 446 R N 0.000 120.539 120.500 0.064 0.000 2.786 446 R HA 0.000 4.357 4.340 0.029 0.000 0.208 446 R CA 0.000 56.127 56.100 0.045 0.000 0.921 446 R CB 0.000 30.353 30.300 0.089 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535