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 1lde_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.589 174.600 -0.019 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 T N 1.373 115.913 114.554 -0.025 0.000 3.060 2 T HA 0.678 5.028 4.350 0.000 0.000 0.249 2 T C 0.849 175.520 174.700 -0.047 0.000 1.079 2 T CA 0.666 62.733 62.100 -0.054 0.000 1.013 2 T CB -0.015 68.794 68.868 -0.098 0.000 0.975 2 T HN 0.852 nan 8.240 nan 0.000 0.518 3 A N 1.067 123.870 122.820 -0.027 0.000 2.555 3 A HA 0.469 4.789 4.320 0.000 0.000 0.233 3 A C 1.826 179.392 177.584 -0.030 0.000 1.060 3 A CA 0.383 52.406 52.037 -0.025 0.000 0.759 3 A CB -1.112 17.879 19.000 -0.015 0.000 0.995 3 A HN 1.439 nan 8.150 nan 0.000 0.506 4 G N 0.741 109.522 108.800 -0.032 0.000 2.175 4 G HA2 -0.274 3.686 3.960 0.000 0.000 0.265 4 G HA3 -0.274 3.686 3.960 0.000 0.000 0.265 4 G C 0.125 175.003 174.900 -0.036 0.000 0.979 4 G CA 1.371 46.451 45.100 -0.032 0.000 0.663 4 G HN 1.006 nan 8.290 nan 0.000 0.533 5 K N -0.950 119.424 120.400 -0.044 0.000 2.482 5 K HA 0.676 4.996 4.320 0.000 0.000 0.257 5 K C 0.229 176.793 176.600 -0.061 0.000 0.969 5 K CA -1.015 55.245 56.287 -0.046 0.000 0.842 5 K CB 2.524 34.998 32.500 -0.043 0.000 1.359 5 K HN 0.073 nan 8.250 nan 0.000 0.441 6 V N 2.401 122.283 119.914 -0.053 0.000 2.901 6 V HA 0.050 4.170 4.120 0.000 0.000 0.307 6 V C 0.287 176.329 176.094 -0.085 0.000 1.084 6 V CA 0.358 62.624 62.300 -0.058 0.000 1.184 6 V CB 0.005 31.808 31.823 -0.032 0.000 0.941 6 V HN 0.533 nan 8.190 nan 0.000 0.493 7 I N 3.891 124.393 120.570 -0.113 0.000 2.603 7 I HA 0.463 4.633 4.170 0.000 0.000 0.300 7 I C -0.095 175.963 176.117 -0.098 0.000 1.017 7 I CA -0.802 60.393 61.300 -0.175 0.000 1.098 7 I CB 2.011 39.773 38.000 -0.397 0.000 1.279 7 I HN 0.540 nan 8.210 nan 0.000 0.437 8 K N 4.714 125.077 120.400 -0.063 0.000 2.206 8 K HA 0.698 5.018 4.320 0.000 0.000 0.264 8 K C -1.012 175.608 176.600 0.034 0.000 0.967 8 K CA -0.496 55.797 56.287 0.010 0.000 0.844 8 K CB 1.805 34.320 32.500 0.024 0.000 1.099 8 K HN 0.803 nan 8.250 nan 0.000 0.441 9 C N -0.561 118.801 119.300 0.102 0.000 3.284 9 C HA 0.480 4.940 4.460 0.000 0.000 0.348 9 C C -1.422 173.691 174.990 0.205 0.000 1.448 9 C CA -1.325 57.794 59.018 0.168 0.000 1.223 9 C CB 0.873 28.759 27.740 0.243 0.000 1.588 9 C HN 0.719 nan 8.230 nan 0.000 0.451 10 K N 1.033 121.589 120.400 0.260 0.000 2.143 10 K HA 0.744 5.064 4.320 0.000 0.000 0.272 10 K C -0.268 176.571 176.600 0.398 0.000 1.001 10 K CA 0.216 56.686 56.287 0.305 0.000 0.915 10 K CB 1.752 34.451 32.500 0.332 0.000 1.047 10 K HN 1.133 nan 8.250 nan 0.000 0.458 11 A N 1.005 124.041 122.820 0.360 0.000 2.574 11 A HA 0.627 4.947 4.320 0.000 0.000 0.297 11 A C -1.561 176.189 177.584 0.276 0.000 1.062 11 A CA -0.786 51.467 52.037 0.360 0.000 0.686 11 A CB 1.670 20.757 19.000 0.144 0.000 1.285 11 A HN 0.662 nan 8.150 nan 0.000 0.403 12 A N 1.456 124.455 122.820 0.298 0.000 2.260 12 A HA 0.597 4.917 4.320 0.000 0.000 0.312 12 A C -0.284 177.376 177.584 0.127 0.000 1.321 12 A CA -0.285 51.811 52.037 0.098 0.000 0.928 12 A CB -0.163 18.763 19.000 -0.123 0.000 1.158 12 A HN 1.211 nan 8.150 nan 0.000 0.542 13 V N 3.405 123.326 119.914 0.012 0.000 2.539 13 V HA 0.340 4.460 4.120 0.000 0.000 0.292 13 V C -0.213 175.727 176.094 -0.257 0.000 1.045 13 V CA -0.507 61.638 62.300 -0.258 0.000 0.945 13 V CB 1.452 32.895 31.823 -0.635 0.000 0.993 13 V HN 0.771 nan 8.190 nan 0.000 0.464 14 L N 4.115 125.153 121.223 -0.309 0.000 2.295 14 L HA 0.444 4.784 4.340 0.000 0.000 0.281 14 L C -0.121 176.554 176.870 -0.325 0.000 1.018 14 L CA 0.242 54.898 54.840 -0.307 0.000 0.841 14 L CB 0.946 42.813 42.059 -0.319 0.000 1.218 14 L HN 0.734 nan 8.230 nan 0.000 0.424 15 W N 2.835 124.079 121.300 -0.093 0.000 2.576 15 W HA 0.155 4.815 4.660 -0.000 0.000 0.275 15 W C 0.486 176.965 176.519 -0.066 0.000 1.241 15 W CA 0.210 57.522 57.345 -0.055 0.000 1.328 15 W CB 0.428 29.861 29.460 -0.045 0.000 1.092 15 W HN 0.565 nan 8.180 nan 0.000 0.586 16 E N 0.314 120.566 120.200 0.087 0.000 2.392 16 E HA 0.174 4.524 4.350 0.000 0.000 0.279 16 E C -0.804 175.758 176.600 -0.064 0.000 0.964 16 E CA -0.959 55.455 56.400 0.024 0.000 0.777 16 E CB 1.101 30.832 29.700 0.052 0.000 1.249 16 E HN 0.121 nan 8.360 nan 0.000 0.449 17 E N 1.510 121.671 120.200 -0.065 0.000 2.425 17 E HA 0.065 4.415 4.350 0.000 0.000 0.258 17 E C -0.545 175.997 176.600 -0.096 0.000 1.151 17 E CA -0.388 55.953 56.400 -0.098 0.000 0.958 17 E CB 0.475 30.131 29.700 -0.074 0.000 0.968 17 E HN 0.604 nan 8.360 nan 0.000 0.451 18 K N -1.115 119.216 120.400 -0.116 0.000 3.547 18 K HA -0.130 4.190 4.320 0.000 0.000 0.309 18 K C -0.833 175.697 176.600 -0.116 0.000 1.324 18 K CA 1.526 57.756 56.287 -0.095 0.000 0.988 18 K CB -1.015 31.452 32.500 -0.055 0.000 1.261 18 K HN 0.483 nan 8.250 nan 0.000 0.444 19 K N 0.122 120.424 120.400 -0.162 0.000 2.221 19 K HA 0.485 4.805 4.320 0.000 0.000 0.243 19 K C -2.472 173.967 176.600 -0.268 0.000 0.968 19 K CA -2.329 53.864 56.287 -0.157 0.000 0.846 19 K CB 0.872 33.310 32.500 -0.104 0.000 1.141 19 K HN -0.232 nan 8.250 nan 0.000 0.434 20 P HA 0.097 nan 4.420 nan 0.000 0.270 20 P C -0.429 176.733 177.300 -0.230 0.000 1.223 20 P CA -0.011 62.979 63.100 -0.184 0.000 0.785 20 P CB 0.255 31.916 31.700 -0.065 0.000 0.923 21 F N -0.309 119.528 119.950 -0.188 0.000 2.410 21 F HA 0.262 4.789 4.527 0.000 0.000 0.334 21 F C 1.387 177.134 175.800 -0.089 0.000 1.134 21 F CA 0.331 58.230 58.000 -0.169 0.000 1.227 21 F CB 0.600 39.446 39.000 -0.257 0.000 1.194 21 F HN 0.087 nan 8.300 nan 0.000 0.571 22 S N 3.965 119.760 115.700 0.158 0.000 2.461 22 S HA 0.435 4.905 4.470 0.000 0.000 0.322 22 S C -0.499 174.166 174.600 0.108 0.000 1.063 22 S CA -0.845 57.448 58.200 0.155 0.000 1.120 22 S CB -0.280 63.108 63.200 0.314 0.000 0.968 22 S HN 0.375 nan 8.310 nan 0.000 0.467 23 I N 5.443 126.029 120.570 0.028 0.000 2.494 23 I HA 0.234 4.404 4.170 0.000 0.000 0.289 23 I C 0.791 176.950 176.117 0.070 0.000 1.106 23 I CA 0.691 61.984 61.300 -0.012 0.000 1.369 23 I CB -0.535 37.400 38.000 -0.109 0.000 1.410 23 I HN 0.713 nan 8.210 nan 0.000 0.523 24 E N 4.438 124.709 120.200 0.118 0.000 2.450 24 E HA 0.337 4.687 4.350 0.000 0.000 0.272 24 E C -0.862 175.826 176.600 0.147 0.000 0.967 24 E CA -0.903 55.583 56.400 0.145 0.000 0.818 24 E CB 2.248 32.078 29.700 0.217 0.000 1.401 24 E HN 0.476 nan 8.360 nan 0.000 0.450 25 E N 1.350 121.633 120.200 0.140 0.000 2.283 25 E HA 0.346 4.696 4.350 0.000 0.000 0.278 25 E C -0.812 175.873 176.600 0.142 0.000 1.027 25 E CA -0.521 55.959 56.400 0.134 0.000 0.843 25 E CB 1.116 30.880 29.700 0.107 0.000 1.062 25 E HN 0.332 nan 8.360 nan 0.000 0.401 26 V N 0.563 120.564 119.914 0.146 0.000 3.160 26 V HA 0.631 4.751 4.120 0.000 0.000 0.310 26 V C -1.242 174.941 176.094 0.149 0.000 1.181 26 V CA -0.939 61.454 62.300 0.155 0.000 1.047 26 V CB 1.976 33.901 31.823 0.170 0.000 1.068 26 V HN 0.753 nan 8.190 nan 0.000 0.441 27 E N 0.697 120.988 120.200 0.151 0.000 2.224 27 E HA 0.678 5.028 4.350 0.000 0.000 0.265 27 E C -1.531 175.130 176.600 0.101 0.000 0.878 27 E CA -0.826 55.633 56.400 0.099 0.000 0.759 27 E CB 2.549 32.284 29.700 0.060 0.000 1.164 27 E HN 0.591 nan 8.360 nan 0.000 0.414 28 V N 2.308 122.245 119.914 0.038 0.000 2.347 28 V HA 0.479 4.599 4.120 0.000 0.000 0.280 28 V C 0.347 176.391 176.094 -0.082 0.000 1.021 28 V CA -0.774 61.496 62.300 -0.050 0.000 0.847 28 V CB 1.040 32.860 31.823 -0.005 0.000 0.990 28 V HN 0.844 nan 8.190 nan 0.000 0.444 29 A N 8.459 131.217 122.820 -0.103 0.000 2.406 29 A HA 0.658 4.978 4.320 0.000 0.000 0.243 29 A C -2.120 175.415 177.584 -0.081 0.000 1.082 29 A CA -1.000 50.992 52.037 -0.075 0.000 0.786 29 A CB -0.093 18.871 19.000 -0.060 0.000 1.029 29 A HN 0.641 nan 8.150 nan 0.000 0.495 30 P HA 0.286 nan 4.420 nan 0.000 0.274 30 P C -2.694 174.574 177.300 -0.054 0.000 1.237 30 P CA -1.423 61.643 63.100 -0.056 0.000 0.793 30 P CB -0.245 31.427 31.700 -0.046 0.000 0.977 31 P HA 0.194 nan 4.420 nan 0.000 0.271 31 P C -0.166 177.106 177.300 -0.047 0.000 1.218 31 P CA 0.167 63.239 63.100 -0.046 0.000 0.780 31 P CB 1.051 32.728 31.700 -0.037 0.000 0.901 32 K N 0.925 121.299 120.400 -0.045 0.000 2.526 32 K HA 0.583 4.903 4.320 0.000 0.000 0.256 32 K C 0.265 176.831 176.600 -0.057 0.000 1.035 32 K CA -0.904 55.357 56.287 -0.043 0.000 1.011 32 K CB 0.427 32.909 32.500 -0.030 0.000 1.343 32 K HN 0.476 nan 8.250 nan 0.000 0.510 33 A N 1.412 124.194 122.820 -0.063 0.000 2.567 33 A HA -0.024 4.296 4.320 0.000 0.000 0.240 33 A C -0.169 177.366 177.584 -0.082 0.000 1.053 33 A CA 0.439 52.385 52.037 -0.152 0.000 0.755 33 A CB -0.530 18.415 19.000 -0.091 0.000 0.978 33 A HN 0.882 nan 8.150 nan 0.000 0.507 34 H N -0.147 118.908 119.070 -0.026 0.000 2.861 34 H HA -0.132 4.424 4.556 0.000 0.000 0.289 34 H C -0.012 175.295 175.328 -0.033 0.000 1.176 34 H CA 1.604 57.635 56.048 -0.028 0.000 1.146 34 H CB -1.503 28.242 29.762 -0.029 0.000 1.330 34 H HN 0.896 nan 8.280 nan 0.000 0.379 35 E N -0.073 120.142 120.200 0.026 0.000 2.235 35 E HA 0.686 5.036 4.350 0.000 0.000 0.265 35 E C -0.162 176.432 176.600 -0.011 0.000 0.940 35 E CA -1.039 55.362 56.400 0.001 0.000 0.819 35 E CB 2.853 32.540 29.700 -0.022 0.000 1.206 35 E HN -0.031 nan 8.360 nan 0.000 0.409 36 V N 1.587 121.495 119.914 -0.010 0.000 2.686 36 V HA 0.368 4.488 4.120 0.000 0.000 0.306 36 V C -0.560 175.532 176.094 -0.003 0.000 1.065 36 V CA -0.843 61.452 62.300 -0.007 0.000 0.894 36 V CB 1.863 33.684 31.823 -0.004 0.000 1.004 36 V HN 0.564 nan 8.190 nan 0.000 0.424 37 R N 4.427 124.931 120.500 0.006 0.000 2.294 37 R HA 0.778 5.118 4.340 0.000 0.000 0.319 37 R C -1.344 174.982 176.300 0.042 0.000 0.984 37 R CA -0.387 55.731 56.100 0.031 0.000 0.861 37 R CB 0.970 31.292 30.300 0.038 0.000 1.104 37 R HN 0.734 nan 8.270 nan 0.000 0.451 38 I N 3.387 123.971 120.570 0.023 0.000 2.569 38 I HA 0.301 4.471 4.170 0.000 0.000 0.296 38 I C -0.336 175.676 176.117 -0.176 0.000 1.028 38 I CA -0.924 60.346 61.300 -0.050 0.000 1.082 38 I CB 2.140 40.095 38.000 -0.074 0.000 1.264 38 I HN 0.467 nan 8.210 nan 0.000 0.429 39 K N 6.096 126.310 120.400 -0.310 0.000 2.267 39 K HA 0.386 4.706 4.320 0.000 0.000 0.282 39 K C -0.678 175.584 176.600 -0.563 0.000 1.078 39 K CA -0.715 55.151 56.287 -0.702 0.000 0.903 39 K CB 0.875 33.031 32.500 -0.573 0.000 1.111 39 K HN 0.491 nan 8.250 nan 0.000 0.475 40 M N 4.310 123.456 119.600 -0.758 0.000 2.228 40 M HA 0.002 4.482 4.480 0.000 0.000 0.351 40 M C 0.204 176.086 176.300 -0.697 0.000 1.233 40 M CA 0.321 55.127 55.300 -0.822 0.000 1.129 40 M CB 1.361 33.164 32.600 -1.328 0.000 1.604 40 M HN 0.522 nan 8.290 nan 0.000 0.457 41 V N 2.720 122.455 119.914 -0.298 0.000 3.151 41 V HA 0.535 4.655 4.120 0.000 0.000 0.241 41 V C 0.212 176.424 176.094 0.197 0.000 1.173 41 V CA 0.721 63.005 62.300 -0.027 0.000 1.154 41 V CB 0.245 32.045 31.823 -0.039 0.000 0.898 41 V HN 0.892 nan 8.190 nan 0.000 0.473 42 A N -0.883 122.040 122.820 0.172 0.000 2.547 42 A HA 0.744 5.064 4.320 0.000 0.000 0.297 42 A C -0.722 177.014 177.584 0.253 0.000 1.056 42 A CA -0.157 52.025 52.037 0.241 0.000 0.688 42 A CB 2.093 21.152 19.000 0.099 0.000 1.282 42 A HN 0.030 nan 8.150 nan 0.000 0.400 43 T N 0.374 115.098 114.554 0.284 0.000 2.933 43 T HA 0.663 5.013 4.350 0.000 0.000 0.305 43 T C 0.052 174.863 174.700 0.184 0.000 1.092 43 T CA 0.328 62.583 62.100 0.258 0.000 1.008 43 T CB 1.299 70.432 68.868 0.443 0.000 1.102 43 T HN 1.633 nan 8.240 nan 0.000 0.469 44 G N 2.711 111.580 108.800 0.115 0.000 2.412 44 G HA2 0.646 4.606 3.960 0.000 0.000 0.318 44 G HA3 0.646 4.606 3.960 0.000 0.000 0.318 44 G C -0.473 174.478 174.900 0.086 0.000 1.146 44 G CA -0.742 44.396 45.100 0.064 0.000 0.882 44 G HN 0.835 nan 8.290 nan 0.000 0.501 45 I N 1.359 121.920 120.570 -0.016 0.000 2.269 45 I HA 0.150 4.320 4.170 0.000 0.000 0.293 45 I C 0.480 176.531 176.117 -0.111 0.000 1.106 45 I CA -0.356 60.873 61.300 -0.118 0.000 1.248 45 I CB 0.583 38.293 38.000 -0.483 0.000 1.444 45 I HN 0.311 nan 8.210 nan 0.000 0.497 46 C N 6.039 125.336 119.300 -0.005 0.000 2.466 46 C HA 0.267 4.727 4.460 0.000 0.000 0.379 46 C C 2.117 177.125 174.990 0.031 0.000 1.251 46 C CA -0.561 58.480 59.018 0.037 0.000 2.263 46 C CB 0.969 28.792 27.740 0.139 0.000 2.511 46 C HN 0.935 nan 8.230 nan 0.000 0.573 47 R N 2.268 122.753 120.500 -0.024 0.000 2.200 47 R HA -0.060 4.280 4.340 0.000 0.000 0.234 47 R C 1.989 178.096 176.300 -0.322 0.000 1.127 47 R CA 2.320 58.337 56.100 -0.139 0.000 0.989 47 R CB -0.469 29.748 30.300 -0.138 0.000 0.869 47 R HN 0.820 nan 8.270 nan 0.000 0.459 48 S N 0.608 116.228 115.700 -0.134 0.000 2.423 48 S HA -0.081 4.389 4.470 0.000 0.000 0.231 48 S C 1.055 175.722 174.600 0.111 0.000 1.014 48 S CA 1.196 59.358 58.200 -0.063 0.000 0.965 48 S CB -0.177 63.028 63.200 0.008 0.000 0.785 48 S HN 0.439 nan 8.310 nan 0.000 0.495 49 D N 1.386 121.944 120.400 0.264 0.000 2.123 49 D HA -0.097 4.543 4.640 0.000 0.000 0.200 49 D C 1.631 178.188 176.300 0.428 0.000 0.976 49 D CA 1.061 55.292 54.000 0.385 0.000 0.831 49 D CB -0.397 40.781 40.800 0.631 0.000 0.974 49 D HN 0.296 nan 8.370 nan 0.000 0.469 50 D N -0.013 120.670 120.400 0.472 0.000 2.178 50 D HA -0.168 4.472 4.640 0.000 0.000 0.201 50 D C 1.782 178.202 176.300 0.200 0.000 0.980 50 D CA 0.988 55.232 54.000 0.407 0.000 0.842 50 D CB 0.034 41.020 40.800 0.310 0.000 0.948 50 D HN 0.168 nan 8.370 nan 0.000 0.472 51 H N -0.739 118.417 119.070 0.143 0.000 2.457 51 H HA -0.007 4.549 4.556 0.000 0.000 0.294 51 H C 2.237 177.568 175.328 0.005 0.000 1.064 51 H CA 0.779 56.867 56.048 0.067 0.000 1.330 51 H CB -0.365 29.432 29.762 0.058 0.000 1.395 51 H HN 0.129 nan 8.280 nan 0.000 0.541 52 V N 0.215 120.171 119.914 0.070 0.000 2.427 52 V HA -0.166 3.954 4.120 0.000 0.000 0.248 52 V C 2.638 178.678 176.094 -0.090 0.000 1.051 52 V CA 1.056 63.301 62.300 -0.091 0.000 1.048 52 V CB -0.582 31.048 31.823 -0.323 0.000 0.666 52 V HN 0.187 nan 8.190 nan 0.000 0.456 53 V N 1.017 120.886 119.914 -0.075 0.000 2.270 53 V HA -0.200 3.920 4.120 0.000 0.000 0.245 53 V C 2.669 178.717 176.094 -0.077 0.000 1.043 53 V CA 2.281 64.488 62.300 -0.155 0.000 1.014 53 V CB -0.818 30.865 31.823 -0.233 0.000 0.645 53 V HN 0.746 nan 8.190 nan 0.000 0.447 54 S N -0.068 115.634 115.700 0.004 0.000 2.481 54 S HA 0.131 4.601 4.470 0.000 0.000 0.231 54 S C 1.733 176.337 174.600 0.007 0.000 0.996 54 S CA 1.232 59.446 58.200 0.023 0.000 0.942 54 S CB 0.318 63.570 63.200 0.086 0.000 0.768 54 S HN 1.239 nan 8.310 nan 0.000 0.520 55 G N -0.046 108.753 108.800 -0.001 0.000 2.213 55 G HA2 -0.297 3.663 3.960 0.000 0.000 0.236 55 G HA3 -0.297 3.663 3.960 0.000 0.000 0.236 55 G C 0.908 175.799 174.900 -0.016 0.000 0.991 55 G CA 0.522 45.612 45.100 -0.015 0.000 0.629 55 G HN 0.479 nan 8.290 nan 0.000 0.517 56 T N -0.299 114.247 114.554 -0.015 0.000 2.699 56 T HA -0.016 4.334 4.350 0.000 0.000 0.268 56 T C 0.838 175.484 174.700 -0.089 0.000 1.036 56 T CA 1.702 63.743 62.100 -0.097 0.000 1.147 56 T CB -0.003 68.707 68.868 -0.262 0.000 0.862 56 T HN 0.547 nan 8.240 nan 0.000 0.446 57 L N 2.111 123.335 121.223 0.001 0.000 2.316 57 L HA 0.490 4.830 4.340 0.000 0.000 0.280 57 L C -0.842 176.045 176.870 0.028 0.000 1.006 57 L CA -0.745 54.117 54.840 0.037 0.000 0.836 57 L CB 1.284 43.427 42.059 0.140 0.000 1.221 57 L HN -0.157 nan 8.230 nan 0.000 0.418 58 V N 4.585 124.509 119.914 0.017 0.000 2.455 58 V HA 0.567 4.687 4.120 0.000 0.000 0.273 58 V C 0.431 176.538 176.094 0.020 0.000 1.045 58 V CA 0.071 62.373 62.300 0.004 0.000 0.976 58 V CB 0.924 32.743 31.823 -0.006 0.000 0.993 58 V HN 0.901 nan 8.190 nan 0.000 0.475 59 T N 6.145 120.691 114.554 -0.012 0.000 2.885 59 T HA 0.493 4.843 4.350 0.000 0.000 0.322 59 T C -3.031 171.610 174.700 -0.098 0.000 1.387 59 T CA -1.263 60.836 62.100 -0.002 0.000 1.041 59 T CB 2.187 71.123 68.868 0.113 0.000 1.287 59 T HN 0.420 nan 8.240 nan 0.000 0.491 60 P HA 0.341 nan 4.420 nan 0.000 0.267 60 P C -0.689 176.418 177.300 -0.322 0.000 1.209 60 P CA -0.155 62.704 63.100 -0.401 0.000 0.763 60 P CB 0.203 31.395 31.700 -0.848 0.000 0.816 61 L N 5.142 126.308 121.223 -0.095 0.000 2.387 61 L HA 0.554 4.894 4.340 0.000 0.000 0.266 61 L C -1.756 175.251 176.870 0.228 0.000 1.059 61 L CA -2.390 52.479 54.840 0.049 0.000 0.801 61 L CB 0.738 42.798 42.059 0.002 0.000 1.223 61 L HN 0.249 nan 8.230 nan 0.000 0.456 62 P HA 0.184 nan 4.420 nan 0.000 0.272 62 P C -0.974 176.309 177.300 -0.029 0.000 1.230 62 P CA -0.134 62.950 63.100 -0.027 0.000 0.788 62 P CB 2.196 33.758 31.700 -0.231 0.000 0.949 63 V N 2.185 121.998 119.914 -0.168 0.000 3.147 63 V HA 0.395 4.515 4.120 0.000 0.000 0.306 63 V C -0.743 175.235 176.094 -0.194 0.000 1.209 63 V CA -1.129 61.096 62.300 -0.125 0.000 1.023 63 V CB 2.336 34.120 31.823 -0.066 0.000 1.059 63 V HN 0.354 nan 8.190 nan 0.000 0.435 64 I N 4.889 125.323 120.570 -0.226 0.000 2.291 64 I HA 0.554 4.724 4.170 0.000 0.000 0.290 64 I C 0.723 176.808 176.117 -0.053 0.000 1.050 64 I CA 0.007 61.176 61.300 -0.219 0.000 1.245 64 I CB 1.245 38.869 38.000 -0.626 0.000 1.405 64 I HN 0.826 nan 8.210 nan 0.000 0.478 65 A N 4.994 127.831 122.820 0.028 0.000 2.529 65 A HA 0.893 5.213 4.320 0.000 0.000 0.269 65 A C 0.482 177.812 177.584 -0.424 0.000 1.509 65 A CA 0.079 52.049 52.037 -0.112 0.000 0.857 65 A CB 0.152 19.083 19.000 -0.115 0.000 1.531 65 A HN 0.950 nan 8.150 nan 0.000 0.541 66 G N -1.772 106.558 108.800 -0.783 0.000 3.055 66 G HA2 0.236 4.196 3.960 0.000 0.000 0.686 66 G HA3 0.236 4.196 3.960 0.000 0.000 0.686 66 G C -0.285 174.525 174.900 -0.151 0.000 1.087 66 G CA 0.327 44.695 45.100 -1.220 0.000 0.779 66 G HN 2.187 nan 8.290 nan 0.000 0.599 67 H N 0.040 119.011 119.070 -0.164 0.000 3.854 67 H HA 0.278 4.834 4.556 0.000 0.000 0.264 67 H C 0.256 175.614 175.328 0.049 0.000 1.170 67 H CA 0.443 56.455 56.048 -0.059 0.000 1.167 67 H CB 0.722 30.357 29.762 -0.211 0.000 1.558 67 H HN 0.580 nan 8.280 nan 0.000 0.751 68 E N 1.666 121.528 120.200 -0.563 0.000 2.042 68 E HA 0.606 4.956 4.350 0.000 0.000 0.260 68 E C -0.945 175.624 176.600 -0.052 0.000 0.975 68 E CA -0.428 55.837 56.400 -0.224 0.000 0.799 68 E CB 0.466 30.011 29.700 -0.258 0.000 1.131 68 E HN 0.520 nan 8.360 nan 0.000 0.423 69 A N 2.662 125.484 122.820 0.003 0.000 2.581 69 A HA 0.903 5.223 4.320 0.000 0.000 0.290 69 A C -1.613 175.974 177.584 0.005 0.000 1.119 69 A CA -0.266 51.785 52.037 0.023 0.000 0.670 69 A CB 1.651 20.664 19.000 0.022 0.000 1.280 69 A HN 0.545 nan 8.150 nan 0.000 0.425 70 A N -0.829 121.986 122.820 -0.007 0.000 2.520 70 A HA 0.923 5.243 4.320 0.000 0.000 0.298 70 A C -0.078 177.465 177.584 -0.069 0.000 1.051 70 A CA 0.167 52.186 52.037 -0.030 0.000 0.690 70 A CB 1.381 20.368 19.000 -0.022 0.000 1.281 70 A HN 2.468 nan 8.150 nan 0.000 0.402 71 G N -0.133 108.616 108.800 -0.085 0.000 2.815 71 G HA2 0.655 4.615 3.960 0.000 0.000 0.305 71 G HA3 0.655 4.615 3.960 0.000 0.000 0.305 71 G C -1.547 173.293 174.900 -0.100 0.000 1.277 71 G CA -0.543 44.477 45.100 -0.134 0.000 0.795 71 G HN 0.776 nan 8.290 nan 0.000 0.528 72 I N 0.311 120.809 120.570 -0.120 0.000 2.582 72 I HA 0.331 4.501 4.170 0.000 0.000 0.292 72 I C -0.235 175.843 176.117 -0.065 0.000 1.066 72 I CA -1.026 60.229 61.300 -0.076 0.000 1.053 72 I CB 2.542 40.502 38.000 -0.066 0.000 1.241 72 I HN 0.154 nan 8.210 nan 0.000 0.421 73 V N 5.726 125.618 119.914 -0.036 0.000 2.485 73 V HA -0.026 4.094 4.120 0.000 0.000 0.287 73 V C 1.306 177.402 176.094 0.002 0.000 1.022 73 V CA 0.285 62.574 62.300 -0.017 0.000 1.067 73 V CB 0.645 32.462 31.823 -0.010 0.000 0.967 73 V HN 0.855 nan 8.190 nan 0.000 0.479 74 E N 3.786 124.005 120.200 0.031 0.000 2.086 74 E HA -0.020 4.330 4.350 0.000 0.000 0.190 74 E C 0.708 177.333 176.600 0.042 0.000 0.975 74 E CA 1.187 57.633 56.400 0.075 0.000 0.813 74 E CB 0.651 30.468 29.700 0.195 0.000 0.768 74 E HN 0.851 nan 8.360 nan 0.000 0.457 75 S N -0.368 115.348 115.700 0.028 0.000 2.587 75 S HA 0.560 5.030 4.470 0.000 0.000 0.269 75 S C -0.379 174.219 174.600 -0.003 0.000 1.154 75 S CA -0.880 57.324 58.200 0.007 0.000 0.824 75 S CB 0.923 64.123 63.200 -0.000 0.000 1.118 75 S HN 0.250 nan 8.310 nan 0.000 0.462 76 I N -0.755 119.806 120.570 -0.015 0.000 2.740 76 I HA 0.928 5.098 4.170 0.000 0.000 0.303 76 I C 0.452 176.545 176.117 -0.041 0.000 1.044 76 I CA -1.122 60.164 61.300 -0.024 0.000 1.064 76 I CB 1.549 39.536 38.000 -0.023 0.000 1.249 76 I HN 0.863 nan 8.210 nan 0.000 0.433 77 G N 2.268 111.035 108.800 -0.055 0.000 2.588 77 G HA2 0.270 4.230 3.960 0.000 0.000 0.281 77 G HA3 0.270 4.230 3.960 0.000 0.000 0.281 77 G C -0.658 174.168 174.900 -0.124 0.000 1.236 77 G CA -0.542 44.509 45.100 -0.081 0.000 0.969 77 G HN 0.877 nan 8.290 nan 0.000 0.504 78 E N -1.021 119.087 120.200 -0.154 0.000 2.398 78 E HA 0.366 4.716 4.350 0.000 0.000 0.263 78 E C 1.393 177.781 176.600 -0.354 0.000 1.046 78 E CA 0.830 57.118 56.400 -0.187 0.000 0.908 78 E CB 0.252 29.861 29.700 -0.152 0.000 0.963 78 E HN 0.993 nan 8.360 nan 0.000 0.431 79 G N 2.307 110.946 108.800 -0.269 0.000 2.184 79 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 79 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 79 G C 0.231 175.041 174.900 -0.151 0.000 0.975 79 G CA 0.250 45.178 45.100 -0.287 0.000 0.642 79 G HN 0.501 nan 8.290 nan 0.000 0.536 80 V N 1.672 121.517 119.914 -0.115 0.000 2.572 80 V HA 0.456 4.576 4.120 0.000 0.000 0.291 80 V C 1.623 177.730 176.094 0.023 0.000 1.039 80 V CA 1.470 63.780 62.300 0.016 0.000 1.055 80 V CB 1.350 33.167 31.823 -0.009 0.000 0.969 80 V HN 0.806 nan 8.190 nan 0.000 0.482 81 T N -1.480 113.103 114.554 0.049 0.000 3.016 81 T HA -0.017 4.333 4.350 0.000 0.000 0.271 81 T C 1.244 175.956 174.700 0.021 0.000 0.968 81 T CA 0.469 62.586 62.100 0.028 0.000 0.891 81 T CB 0.183 69.073 68.868 0.037 0.000 1.149 81 T HN 0.703 nan 8.240 nan 0.000 0.524 82 T N 0.656 115.224 114.554 0.022 0.000 3.044 82 T HA 0.436 4.786 4.350 0.000 0.000 0.250 82 T C 0.626 175.331 174.700 0.008 0.000 1.081 82 T CA 0.414 62.523 62.100 0.014 0.000 1.040 82 T CB -0.253 68.623 68.868 0.013 0.000 0.962 82 T HN 0.594 nan 8.240 nan 0.000 0.506 83 V N -2.081 117.837 119.914 0.006 0.000 3.130 83 V HA 0.847 4.967 4.120 0.000 0.000 0.310 83 V C -1.265 174.828 176.094 -0.002 0.000 1.158 83 V CA -1.746 60.554 62.300 0.001 0.000 1.029 83 V CB 2.153 33.975 31.823 -0.002 0.000 1.057 83 V HN 0.188 nan 8.190 nan 0.000 0.436 84 R N 0.759 121.256 120.500 -0.004 0.000 2.740 84 R HA 0.630 4.970 4.340 0.000 0.000 0.273 84 R C -3.045 173.252 176.300 -0.005 0.000 0.998 84 R CA -2.010 54.087 56.100 -0.005 0.000 0.900 84 R CB 2.600 32.898 30.300 -0.004 0.000 1.223 84 R HN 0.529 nan 8.270 nan 0.000 0.466 85 P HA -0.046 nan 4.420 nan 0.000 0.261 85 P C 0.490 177.789 177.300 -0.002 0.000 1.173 85 P CA 1.325 64.425 63.100 -0.001 0.000 0.760 85 P CB 0.550 32.250 31.700 0.001 0.000 0.783 86 G N 2.223 111.022 108.800 -0.003 0.000 2.308 86 G HA2 -0.187 3.773 3.960 0.000 0.000 0.221 86 G HA3 -0.187 3.773 3.960 0.000 0.000 0.221 86 G C -0.031 174.864 174.900 -0.009 0.000 1.032 86 G CA -0.319 44.779 45.100 -0.005 0.000 0.623 86 G HN 0.508 nan 8.290 nan 0.000 0.506 87 D N 1.904 122.298 120.400 -0.010 0.000 2.449 87 D HA 0.377 5.017 4.640 0.000 0.000 0.236 87 D C 0.726 177.016 176.300 -0.017 0.000 1.149 87 D CA 0.533 54.526 54.000 -0.011 0.000 0.878 87 D CB 0.628 41.423 40.800 -0.009 0.000 1.198 87 D HN 0.397 nan 8.370 nan 0.000 0.446 88 K N 0.691 121.082 120.400 -0.016 0.000 2.205 88 K HA 0.474 4.794 4.320 0.000 0.000 0.279 88 K C -0.262 176.327 176.600 -0.019 0.000 1.027 88 K CA -0.714 55.560 56.287 -0.021 0.000 0.932 88 K CB 1.343 33.834 32.500 -0.015 0.000 1.032 88 K HN 0.267 nan 8.250 nan 0.000 0.466 89 V N -0.228 119.670 119.914 -0.027 0.000 3.159 89 V HA 0.627 4.747 4.120 0.000 0.000 0.308 89 V C -0.768 175.311 176.094 -0.025 0.000 1.190 89 V CA -1.130 61.157 62.300 -0.023 0.000 1.037 89 V CB 1.884 33.692 31.823 -0.025 0.000 1.060 89 V HN 0.640 nan 8.190 nan 0.000 0.437 90 I N 2.187 122.746 120.570 -0.019 0.000 2.468 90 I HA 0.505 4.675 4.170 0.000 0.000 0.285 90 I C -2.732 173.371 176.117 -0.024 0.000 1.039 90 I CA -2.037 59.255 61.300 -0.014 0.000 1.074 90 I CB 2.940 40.942 38.000 0.003 0.000 1.228 90 I HN 0.502 nan 8.210 nan 0.000 0.436 91 P HA 0.203 nan 4.420 nan 0.000 0.271 91 P C -0.958 176.311 177.300 -0.053 0.000 1.216 91 P CA -0.100 62.988 63.100 -0.020 0.000 0.776 91 P CB 0.529 32.234 31.700 0.008 0.000 0.881 92 L N 4.418 125.584 121.223 -0.096 0.000 2.283 92 L HA 0.312 4.652 4.340 0.000 0.000 0.281 92 L C 1.423 178.163 176.870 -0.216 0.000 1.033 92 L CA -0.665 54.034 54.840 -0.235 0.000 0.848 92 L CB 0.364 42.292 42.059 -0.217 0.000 1.226 92 L HN 0.412 nan 8.230 nan 0.000 0.429 93 F N 0.467 120.280 119.950 -0.228 0.000 2.269 93 F HA -0.027 4.500 4.527 0.000 0.000 0.301 93 F C 0.821 176.506 175.800 -0.191 0.000 1.082 93 F CA 0.244 58.115 58.000 -0.214 0.000 1.360 93 F CB -0.682 38.187 39.000 -0.218 0.000 1.041 93 F HN 0.243 nan 8.300 nan 0.000 0.512 94 T N 4.173 118.424 114.554 -0.505 0.000 2.772 94 T HA 0.371 4.721 4.350 0.000 0.000 0.288 94 T C -2.455 172.105 174.700 -0.233 0.000 0.994 94 T CA -1.488 60.463 62.100 -0.248 0.000 0.951 94 T CB 1.781 70.502 68.868 -0.245 0.000 0.933 94 T HN -0.086 nan 8.240 nan 0.000 0.447 95 P HA 0.210 nan 4.420 nan 0.000 0.277 95 P C -0.695 176.553 177.300 -0.086 0.000 1.276 95 P CA -0.555 62.476 63.100 -0.116 0.000 0.788 95 P CB 0.724 32.365 31.700 -0.099 0.000 1.114 96 Q N -0.182 119.581 119.800 -0.062 0.000 3.090 96 Q HA 0.216 4.556 4.340 0.000 0.000 0.241 96 Q C 0.718 176.697 176.000 -0.035 0.000 0.958 96 Q CA -0.368 55.416 55.803 -0.033 0.000 0.715 96 Q CB -0.112 28.622 28.738 -0.006 0.000 1.298 96 Q HN 0.608 nan 8.270 nan 0.000 0.468 97 C N 0.641 119.913 119.300 -0.047 0.000 2.437 97 C HA 0.219 4.679 4.460 0.000 0.000 0.283 97 C C 1.716 176.684 174.990 -0.037 0.000 1.424 97 C CA 0.914 59.902 59.018 -0.050 0.000 1.782 97 C CB -1.291 26.412 27.740 -0.062 0.000 1.833 97 C HN 1.032 nan 8.230 nan 0.000 0.532 98 G N 0.659 109.447 108.800 -0.020 0.000 2.205 98 G HA2 -0.369 3.591 3.960 0.000 0.000 0.269 98 G HA3 -0.369 3.591 3.960 0.000 0.000 0.269 98 G C 0.923 175.817 174.900 -0.011 0.000 0.977 98 G CA 1.166 46.261 45.100 -0.008 0.000 0.652 98 G HN 0.669 nan 8.290 nan 0.000 0.539 99 K N -0.830 119.558 120.400 -0.019 0.000 2.425 99 K HA 0.263 4.583 4.320 0.000 0.000 0.201 99 K C 1.796 178.387 176.600 -0.014 0.000 1.128 99 K CA 0.400 56.676 56.287 -0.018 0.000 1.000 99 K CB 0.428 32.910 32.500 -0.031 0.000 0.961 99 K HN 0.666 nan 8.250 nan 0.000 0.555 100 C N 0.729 120.019 119.300 -0.017 0.000 2.470 100 C HA 0.282 4.742 4.460 0.000 0.000 0.350 100 C C 2.010 177.005 174.990 0.008 0.000 1.341 100 C CA -0.765 58.245 59.018 -0.014 0.000 2.440 100 C CB 1.009 28.729 27.740 -0.033 0.000 2.295 100 C HN 0.567 nan 8.230 nan 0.000 0.645 101 R N 0.729 121.237 120.500 0.013 0.000 2.120 101 R HA -0.057 4.283 4.340 0.000 0.000 0.234 101 R C 1.339 177.678 176.300 0.064 0.000 1.123 101 R CA 2.145 58.269 56.100 0.040 0.000 0.975 101 R CB -0.699 29.621 30.300 0.032 0.000 0.866 101 R HN 0.642 nan 8.270 nan 0.000 0.446 102 V N 0.671 120.605 119.914 0.034 0.000 2.453 102 V HA -0.222 3.898 4.120 0.000 0.000 0.247 102 V C 2.568 178.708 176.094 0.077 0.000 1.048 102 V CA 1.500 63.827 62.300 0.045 0.000 1.049 102 V CB -0.393 31.438 31.823 0.013 0.000 0.672 102 V HN 0.535 nan 8.190 nan 0.000 0.457 103 C N -0.040 119.288 119.300 0.047 0.000 2.435 103 C HA -0.074 4.386 4.460 0.000 0.000 0.279 103 C C 2.693 177.721 174.990 0.062 0.000 1.321 103 C CA 0.567 59.613 59.018 0.046 0.000 1.752 103 C CB -0.852 26.898 27.740 0.017 0.000 1.959 103 C HN 0.474 nan 8.230 nan 0.000 0.500 104 K N -0.022 120.416 120.400 0.064 0.000 2.296 104 K HA 0.003 4.323 4.320 0.000 0.000 0.200 104 K C 0.866 177.514 176.600 0.079 0.000 1.048 104 K CA 0.439 56.760 56.287 0.056 0.000 0.966 104 K CB -0.517 32.009 32.500 0.042 0.000 0.754 104 K HN 0.609 nan 8.250 nan 0.000 0.466 105 H N 3.052 122.133 119.070 0.018 0.000 2.683 105 H HA 0.042 4.598 4.556 0.000 0.000 0.339 105 H C -1.784 173.560 175.328 0.026 0.000 1.081 105 H CA -1.641 54.419 56.048 0.021 0.000 1.432 105 H CB 1.613 31.388 29.762 0.023 0.000 1.462 105 H HN -0.166 nan 8.280 nan 0.000 0.557 106 P HA -0.104 nan 4.420 nan 0.000 0.220 106 P C 0.556 177.959 177.300 0.171 0.000 1.148 106 P CA 1.125 64.233 63.100 0.014 0.000 0.803 106 P CB 0.574 32.223 31.700 -0.086 0.000 0.782 107 E N -0.750 119.723 120.200 0.454 0.000 2.473 107 E HA 0.167 4.517 4.350 0.000 0.000 0.204 107 E C 1.326 178.025 176.600 0.164 0.000 0.994 107 E CA 0.111 56.680 56.400 0.281 0.000 0.945 107 E CB 0.143 30.009 29.700 0.278 0.000 0.990 107 E HN 0.158 nan 8.360 nan 0.000 0.493 108 G N 2.156 111.063 108.800 0.178 0.000 2.507 108 G HA2 0.179 4.139 3.960 0.000 0.000 0.271 108 G HA3 0.179 4.139 3.960 0.000 0.000 0.271 108 G C 0.572 175.531 174.900 0.099 0.000 1.189 108 G CA -0.199 44.926 45.100 0.042 0.000 0.859 108 G HN 0.143 nan 8.290 nan 0.000 0.542 109 N N -0.572 118.197 118.700 0.115 0.000 2.104 109 N HA 0.014 4.754 4.740 0.000 0.000 0.227 109 N C -0.057 175.573 175.510 0.199 0.000 1.321 109 N CA -0.374 52.765 53.050 0.149 0.000 0.877 109 N CB 0.240 38.825 38.487 0.164 0.000 1.117 109 N HN 0.280 nan 8.380 nan 0.000 0.486 110 F N 3.567 123.525 119.950 0.013 0.000 2.678 110 F HA 0.290 4.817 4.527 0.000 0.000 0.358 110 F C 0.629 176.425 175.800 -0.007 0.000 1.256 110 F CA -1.550 56.452 58.000 0.004 0.000 1.278 110 F CB -1.019 37.981 39.000 -0.000 0.000 1.681 110 F HN 0.122 nan 8.300 nan 0.000 0.661 111 C N 5.378 124.624 119.300 -0.090 0.000 2.378 111 C HA -0.073 4.387 4.460 0.000 0.000 0.395 111 C C 2.088 176.893 174.990 -0.308 0.000 1.476 111 C CA -0.270 58.657 59.018 -0.153 0.000 1.541 111 C CB -0.830 26.843 27.740 -0.112 0.000 2.524 111 C HN 0.841 nan 8.230 nan 0.000 0.595 112 L N 4.289 125.384 121.223 -0.212 0.000 2.450 112 L HA -0.082 4.258 4.340 0.000 0.000 0.224 112 L C 2.186 178.933 176.870 -0.205 0.000 1.149 112 L CA 1.306 56.016 54.840 -0.217 0.000 0.816 112 L CB -0.536 41.450 42.059 -0.122 0.000 0.932 112 L HN 0.742 nan 8.230 nan 0.000 0.449 113 K N 0.744 121.036 120.400 -0.180 0.000 2.469 113 K HA 0.047 4.367 4.320 0.000 0.000 0.201 113 K C 0.330 176.831 176.600 -0.165 0.000 1.028 113 K CA -0.256 55.944 56.287 -0.145 0.000 1.170 113 K CB -0.394 32.043 32.500 -0.106 0.000 0.874 113 K HN 0.481 nan 8.250 nan 0.000 0.507 114 N N 0.338 118.884 118.700 -0.256 0.000 2.297 114 N HA -0.090 4.650 4.740 0.000 0.000 0.232 114 N C 0.024 175.450 175.510 -0.140 0.000 1.311 114 N CA -0.075 52.833 53.050 -0.236 0.000 0.897 114 N CB 0.521 38.742 38.487 -0.443 0.000 1.137 114 N HN -0.156 nan 8.380 nan 0.000 0.449 115 D N -0.987 119.374 120.400 -0.066 0.000 2.538 115 D HA 0.122 4.762 4.640 0.000 0.000 0.231 115 D C 0.474 176.788 176.300 0.024 0.000 1.229 115 D CA -0.320 53.668 54.000 -0.019 0.000 0.828 115 D CB 0.027 40.827 40.800 -0.000 0.000 1.035 115 D HN 0.538 nan 8.370 nan 0.000 0.495 116 L N -0.535 120.723 121.223 0.060 0.000 2.221 116 L HA 0.181 4.521 4.340 0.000 0.000 0.202 116 L C 1.875 178.835 176.870 0.150 0.000 1.074 116 L CA 1.283 56.212 54.840 0.149 0.000 0.795 116 L CB -0.356 41.881 42.059 0.298 0.000 0.960 116 L HN -0.099 nan 8.230 nan 0.000 0.458 117 S N -0.193 115.600 115.700 0.155 0.000 2.345 117 S HA 0.027 4.497 4.470 0.000 0.000 0.220 117 S C 0.864 175.500 174.600 0.060 0.000 1.031 117 S CA 1.117 59.390 58.200 0.123 0.000 0.996 117 S CB -0.166 63.101 63.200 0.111 0.000 0.882 117 S HN 0.240 nan 8.310 nan 0.000 0.445 118 M N 1.978 121.599 119.600 0.034 0.000 2.066 118 M HA 0.374 4.854 4.480 0.000 0.000 0.264 118 M C -3.025 173.287 176.300 0.020 0.000 0.886 118 M CA -3.504 51.808 55.300 0.021 0.000 0.810 118 M CB 0.457 33.062 32.600 0.009 0.000 1.451 118 M HN -0.103 nan 8.290 nan 0.000 0.373 119 P HA 0.193 nan 4.420 nan 0.000 0.265 119 P C 0.302 177.612 177.300 0.017 0.000 1.222 119 P CA 0.163 63.282 63.100 0.032 0.000 0.767 119 P CB 0.447 32.176 31.700 0.049 0.000 0.801 120 R N 2.504 123.024 120.500 0.033 0.000 2.237 120 R HA 0.216 4.556 4.340 0.000 0.000 0.195 120 R C 1.406 177.764 176.300 0.098 0.000 0.956 120 R CA 0.398 56.528 56.100 0.050 0.000 1.029 120 R CB -0.127 30.209 30.300 0.060 0.000 0.972 120 R HN 0.647 nan 8.270 nan 0.000 0.493 121 G N 2.107 110.984 108.800 0.127 0.000 2.198 121 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 121 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 121 G C 0.232 175.368 174.900 0.394 0.000 1.025 121 G CA 0.876 46.124 45.100 0.247 0.000 0.769 121 G HN 0.510 nan 8.290 nan 0.000 0.507 122 T N -3.775 110.923 114.554 0.240 0.000 2.724 122 T HA 0.824 5.174 4.350 0.000 0.000 0.274 122 T C 0.557 175.210 174.700 -0.079 0.000 0.984 122 T CA -0.990 61.203 62.100 0.156 0.000 1.024 122 T CB 1.605 70.538 68.868 0.108 0.000 1.320 122 T HN 0.154 nan 8.240 nan 0.000 0.555 123 M N 1.170 120.636 119.600 -0.224 0.000 2.371 123 M HA 0.341 4.821 4.480 0.000 0.000 0.301 123 M C 1.501 177.734 176.300 -0.111 0.000 1.173 123 M CA -0.752 54.393 55.300 -0.258 0.000 1.020 123 M CB 0.969 33.411 32.600 -0.263 0.000 1.490 123 M HN 0.680 nan 8.290 nan 0.000 0.485 124 Q N 1.298 121.044 119.800 -0.089 0.000 2.197 124 Q HA -0.196 4.144 4.340 0.000 0.000 0.207 124 Q C 0.971 176.946 176.000 -0.043 0.000 0.984 124 Q CA 1.863 57.630 55.803 -0.059 0.000 0.869 124 Q CB -0.489 28.215 28.738 -0.056 0.000 0.906 124 Q HN 0.738 nan 8.270 nan 0.000 0.426 125 D N -1.552 118.823 120.400 -0.041 0.000 2.336 125 D HA 0.056 4.696 4.640 0.000 0.000 0.229 125 D C 1.043 177.335 176.300 -0.013 0.000 1.061 125 D CA 0.790 54.776 54.000 -0.023 0.000 0.875 125 D CB -0.191 40.598 40.800 -0.019 0.000 0.904 125 D HN 0.267 nan 8.370 nan 0.000 0.525 126 G N -0.220 108.574 108.800 -0.011 0.000 2.176 126 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 126 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 126 G C 0.415 175.330 174.900 0.026 0.000 0.979 126 G CA 0.644 45.752 45.100 0.013 0.000 0.641 126 G HN 0.869 nan 8.290 nan 0.000 0.530 127 T N -2.491 112.068 114.554 0.008 0.000 2.926 127 T HA 0.781 5.131 4.350 0.000 0.000 0.289 127 T C -0.088 174.635 174.700 0.038 0.000 1.054 127 T CA 0.316 62.431 62.100 0.026 0.000 1.015 127 T CB 2.218 71.094 68.868 0.014 0.000 1.167 127 T HN 1.031 nan 8.240 nan 0.000 0.526 128 S N -0.799 114.962 115.700 0.101 0.000 2.593 128 S HA 0.527 4.997 4.470 0.000 0.000 0.297 128 S C 0.396 175.103 174.600 0.178 0.000 1.112 128 S CA -0.920 57.428 58.200 0.246 0.000 1.043 128 S CB 0.793 64.135 63.200 0.236 0.000 1.054 128 S HN 0.671 nan 8.310 nan 0.000 0.516 129 R N 1.579 122.230 120.500 0.251 0.000 2.543 129 R HA 0.246 4.586 4.340 0.000 0.000 0.323 129 R C -1.169 175.004 176.300 -0.211 0.000 1.002 129 R CA 0.083 56.142 56.100 -0.068 0.000 1.106 129 R CB -0.065 30.117 30.300 -0.197 0.000 1.280 129 R HN 0.484 nan 8.270 nan 0.000 0.549 130 F N 0.060 120.039 119.950 0.049 0.000 2.492 130 F HA 0.457 4.984 4.527 0.000 0.000 0.327 130 F C 0.509 176.299 175.800 -0.016 0.000 1.079 130 F CA -0.462 57.521 58.000 -0.029 0.000 0.967 130 F CB 2.130 41.041 39.000 -0.148 0.000 1.169 130 F HN -0.337 nan 8.300 nan 0.000 0.472 131 T N 1.502 116.187 114.554 0.218 0.000 2.952 131 T HA 0.500 4.850 4.350 0.000 0.000 0.305 131 T C -1.790 172.994 174.700 0.140 0.000 1.064 131 T CA -0.661 61.521 62.100 0.136 0.000 1.008 131 T CB 1.570 70.497 68.868 0.098 0.000 1.078 131 T HN 0.787 nan 8.240 nan 0.000 0.459 132 C N 4.222 123.613 119.300 0.151 0.000 2.716 132 C HA 0.606 5.066 4.460 0.000 0.000 0.366 132 C C 0.259 175.407 174.990 0.264 0.000 1.073 132 C CA -0.532 58.609 59.018 0.205 0.000 1.260 132 C CB -0.261 27.595 27.740 0.193 0.000 1.755 132 C HN 1.102 nan 8.230 nan 0.000 0.475 133 R N 4.036 124.650 120.500 0.190 0.000 3.531 133 R HA -0.167 4.173 4.340 0.000 0.000 0.280 133 R C 1.208 177.568 176.300 0.101 0.000 1.130 133 R CA 1.276 57.452 56.100 0.125 0.000 0.757 133 R CB -1.877 28.481 30.300 0.096 0.000 1.218 133 R HN 2.269 nan 8.270 nan 0.000 0.454 134 G N -0.559 108.298 108.800 0.096 0.000 2.184 134 G HA2 -0.390 3.570 3.960 0.000 0.000 0.264 134 G HA3 -0.390 3.570 3.960 0.000 0.000 0.264 134 G C -0.007 174.944 174.900 0.085 0.000 0.975 134 G CA 0.977 46.121 45.100 0.074 0.000 0.642 134 G HN 0.416 nan 8.290 nan 0.000 0.536 135 K N 1.067 121.542 120.400 0.125 0.000 2.164 135 K HA 0.566 4.886 4.320 0.000 0.000 0.258 135 K C -2.820 173.841 176.600 0.102 0.000 0.951 135 K CA -2.321 54.039 56.287 0.123 0.000 0.844 135 K CB 2.166 34.771 32.500 0.174 0.000 1.099 135 K HN -0.032 nan 8.250 nan 0.000 0.435 136 P HA 0.058 nan 4.420 nan 0.000 0.267 136 P C -0.639 176.626 177.300 -0.059 0.000 1.205 136 P CA 0.019 63.124 63.100 0.007 0.000 0.765 136 P CB 0.378 32.062 31.700 -0.028 0.000 0.828 137 I N 3.288 123.827 120.570 -0.053 0.000 2.441 137 I HA 0.280 4.450 4.170 0.000 0.000 0.295 137 I C 0.903 176.950 176.117 -0.117 0.000 0.994 137 I CA -0.864 60.346 61.300 -0.149 0.000 1.144 137 I CB 0.807 38.686 38.000 -0.202 0.000 1.314 137 I HN 0.432 nan 8.210 nan 0.000 0.445 138 H N 4.293 123.364 119.070 0.002 0.000 2.679 138 H HA 0.227 4.783 4.556 0.000 0.000 0.369 138 H C 0.161 175.523 175.328 0.057 0.000 1.178 138 H CA 0.228 56.335 56.048 0.098 0.000 1.419 138 H CB 0.594 30.408 29.762 0.087 0.000 1.458 138 H HN 0.393 nan 8.280 nan 0.000 0.605 139 H N 0.717 119.995 119.070 0.346 0.000 2.505 139 H HA 0.095 4.651 4.556 0.000 0.000 0.355 139 H C -0.734 174.784 175.328 0.316 0.000 1.179 139 H CA -0.190 56.056 56.048 0.329 0.000 1.343 139 H CB 1.134 31.077 29.762 0.301 0.000 1.501 139 H HN 0.359 nan 8.280 nan 0.000 0.569 140 F N 2.907 122.978 119.950 0.202 0.000 2.382 140 F HA 0.196 4.723 4.527 0.000 0.000 0.361 140 F C 0.033 175.897 175.800 0.107 0.000 1.109 140 F CA -1.285 56.774 58.000 0.099 0.000 1.031 140 F CB -0.442 38.576 39.000 0.029 0.000 1.234 140 F HN 0.585 nan 8.300 nan 0.000 0.445 141 L N 5.979 127.143 121.223 -0.097 0.000 3.717 141 L HA -0.246 4.094 4.340 0.000 0.000 0.414 141 L C 1.159 177.995 176.870 -0.057 0.000 1.228 141 L CA 0.813 55.531 54.840 -0.203 0.000 0.918 141 L CB -1.921 39.863 42.059 -0.459 0.000 1.865 141 L HN 1.094 nan 8.230 nan 0.000 0.922 142 G N -1.121 107.706 108.800 0.044 0.000 2.225 142 G HA2 -0.350 3.610 3.960 0.000 0.000 0.267 142 G HA3 -0.350 3.610 3.960 0.000 0.000 0.267 142 G C 0.637 175.591 174.900 0.091 0.000 1.024 142 G CA 1.317 46.444 45.100 0.046 0.000 0.784 142 G HN 0.827 nan 8.290 nan 0.000 0.507 143 T N -5.281 109.360 114.554 0.145 0.000 3.431 143 T HA 0.506 4.856 4.350 0.000 0.000 0.207 143 T C 1.008 175.839 174.700 0.218 0.000 0.979 143 T CA 1.111 63.296 62.100 0.141 0.000 1.141 143 T CB 0.299 69.225 68.868 0.096 0.000 1.278 143 T HN 1.444 nan 8.240 nan 0.000 0.334 144 S N 1.790 117.614 115.700 0.207 0.000 3.530 144 S HA -0.111 4.359 4.470 0.000 0.000 0.472 144 S C 0.766 175.443 174.600 0.129 0.000 0.818 144 S CA 0.719 59.022 58.200 0.171 0.000 1.367 144 S CB -1.675 61.655 63.200 0.216 0.000 0.912 144 S HN 1.217 nan 8.310 nan 0.000 0.672 145 T N -2.314 112.266 114.554 0.044 0.000 3.040 145 T HA 0.282 4.632 4.350 0.000 0.000 0.250 145 T C 0.383 175.223 174.700 0.232 0.000 1.058 145 T CA -0.068 62.066 62.100 0.056 0.000 0.988 145 T CB -0.086 68.793 68.868 0.018 0.000 0.993 145 T HN 0.329 nan 8.240 nan 0.000 0.519 146 F N 3.283 123.325 119.950 0.152 0.000 2.666 146 F HA 0.668 5.195 4.527 0.000 0.000 0.362 146 F C 0.752 176.699 175.800 0.244 0.000 1.190 146 F CA -1.412 56.750 58.000 0.270 0.000 1.328 146 F CB -1.139 37.969 39.000 0.180 0.000 1.682 146 F HN 0.216 nan 8.300 nan 0.000 0.623 147 S N -0.158 115.665 115.700 0.204 0.000 2.542 147 S HA 0.251 4.721 4.470 0.000 0.000 0.276 147 S C 0.548 175.024 174.600 -0.206 0.000 1.148 147 S CA -0.560 57.703 58.200 0.105 0.000 0.886 147 S CB 1.274 64.558 63.200 0.141 0.000 1.109 147 S HN 0.396 nan 8.310 nan 0.000 0.458 148 Q N 1.089 120.834 119.800 -0.091 0.000 2.234 148 Q HA -0.027 4.313 4.340 0.000 0.000 0.206 148 Q C -0.679 175.066 176.000 -0.426 0.000 0.980 148 Q CA 1.501 57.134 55.803 -0.284 0.000 0.869 148 Q CB -0.010 28.807 28.738 0.132 0.000 0.912 148 Q HN 0.646 nan 8.270 nan 0.000 0.436 149 Y N -1.772 118.475 120.300 -0.088 0.000 2.504 149 Y HA 0.420 4.970 4.550 0.000 0.000 0.344 149 Y C -0.128 175.816 175.900 0.073 0.000 1.023 149 Y CA -0.753 57.319 58.100 -0.047 0.000 1.020 149 Y CB 2.468 40.923 38.460 -0.008 0.000 1.282 149 Y HN -0.317 nan 8.280 nan 0.000 0.454 150 T N 1.402 116.057 114.554 0.168 0.000 2.865 150 T HA 0.828 5.178 4.350 0.000 0.000 0.294 150 T C -1.955 172.784 174.700 0.066 0.000 1.119 150 T CA -0.560 61.660 62.100 0.200 0.000 1.007 150 T CB 1.252 70.269 68.868 0.248 0.000 1.225 150 T HN 0.335 nan 8.240 nan 0.000 0.515 151 V N 2.889 122.814 119.914 0.018 0.000 2.577 151 V HA 0.744 4.864 4.120 0.000 0.000 0.303 151 V C -0.200 175.913 176.094 0.031 0.000 1.042 151 V CA -0.741 61.552 62.300 -0.011 0.000 0.872 151 V CB 1.316 33.086 31.823 -0.088 0.000 0.998 151 V HN 0.877 nan 8.190 nan 0.000 0.423 152 V N 0.070 119.991 119.914 0.010 0.000 3.001 152 V HA 0.696 4.816 4.120 0.000 0.000 0.314 152 V C -0.471 175.610 176.094 -0.022 0.000 1.099 152 V CA -0.798 61.503 62.300 0.001 0.000 0.989 152 V CB 2.226 34.060 31.823 0.018 0.000 1.040 152 V HN 0.735 nan 8.190 nan 0.000 0.434 153 D N 1.467 121.847 120.400 -0.034 0.000 2.362 153 D HA 0.111 4.751 4.640 0.000 0.000 0.242 153 D C 0.883 177.176 176.300 -0.010 0.000 1.132 153 D CA 0.357 54.342 54.000 -0.025 0.000 0.907 153 D CB 2.043 42.818 40.800 -0.042 0.000 1.195 153 D HN 0.932 nan 8.370 nan 0.000 0.429 154 E N 1.248 121.457 120.200 0.014 0.000 2.070 154 E HA -0.205 4.145 4.350 0.000 0.000 0.197 154 E C 1.959 178.552 176.600 -0.011 0.000 1.004 154 E CA 1.053 57.463 56.400 0.017 0.000 0.805 154 E CB -0.071 29.666 29.700 0.063 0.000 0.744 154 E HN 0.609 nan 8.360 nan 0.000 0.451 155 I N -1.624 118.927 120.570 -0.030 0.000 3.241 155 I HA -0.039 4.131 4.170 0.000 0.000 0.280 155 I C 0.925 177.011 176.117 -0.052 0.000 1.320 155 I CA 0.844 62.117 61.300 -0.043 0.000 1.413 155 I CB 0.181 38.146 38.000 -0.058 0.000 1.060 155 I HN -0.111 nan 8.210 nan 0.000 0.500 156 S N 0.435 116.106 115.700 -0.047 0.000 2.601 156 S HA 0.400 4.870 4.470 0.000 0.000 0.244 156 S C -0.050 174.520 174.600 -0.050 0.000 1.001 156 S CA -0.293 57.872 58.200 -0.058 0.000 0.984 156 S CB 0.658 63.828 63.200 -0.051 0.000 0.842 156 S HN 0.324 nan 8.310 nan 0.000 0.474 157 V N 1.153 121.043 119.914 -0.039 0.000 2.888 157 V HA 0.884 5.004 4.120 0.000 0.000 0.309 157 V C -1.705 174.375 176.094 -0.024 0.000 1.114 157 V CA -0.627 61.655 62.300 -0.030 0.000 0.940 157 V CB 1.955 33.767 31.823 -0.018 0.000 1.021 157 V HN 0.227 nan 8.190 nan 0.000 0.426 158 A N 5.215 128.023 122.820 -0.021 0.000 2.374 158 A HA 0.721 5.041 4.320 0.000 0.000 0.305 158 A C -0.730 176.850 177.584 -0.007 0.000 1.053 158 A CA -0.762 51.268 52.037 -0.011 0.000 0.726 158 A CB 1.475 20.472 19.000 -0.005 0.000 1.229 158 A HN 0.905 nan 8.150 nan 0.000 0.431 159 K N 3.149 123.547 120.400 -0.003 0.000 2.339 159 K HA 0.511 4.831 4.320 0.000 0.000 0.286 159 K C -0.334 176.266 176.600 0.001 0.000 1.050 159 K CA -0.170 56.116 56.287 -0.003 0.000 0.956 159 K CB 0.149 32.648 32.500 -0.001 0.000 0.990 159 K HN 0.696 nan 8.250 nan 0.000 0.475 160 I N -0.619 119.951 120.570 0.000 0.000 3.133 160 I HA 0.388 4.558 4.170 0.000 0.000 0.311 160 I C -0.356 175.763 176.117 0.004 0.000 1.072 160 I CA -1.301 60.002 61.300 0.005 0.000 1.015 160 I CB 1.156 39.159 38.000 0.006 0.000 1.233 160 I HN 0.499 nan 8.210 nan 0.000 0.473 161 D N 1.881 122.285 120.400 0.007 0.000 2.487 161 D HA 0.097 4.737 4.640 0.000 0.000 0.243 161 D C 1.101 177.404 176.300 0.004 0.000 1.154 161 D CA 0.636 54.639 54.000 0.005 0.000 0.876 161 D CB 1.605 42.410 40.800 0.009 0.000 1.161 161 D HN 0.728 nan 8.370 nan 0.000 0.478 162 A N 3.831 126.651 122.820 -0.000 0.000 2.131 162 A HA -0.007 4.313 4.320 0.000 0.000 0.220 162 A C 1.778 179.362 177.584 0.000 0.000 1.158 162 A CA 1.674 53.709 52.037 -0.002 0.000 0.665 162 A CB -0.251 18.747 19.000 -0.003 0.000 0.795 162 A HN 0.637 nan 8.150 nan 0.000 0.460 163 A N 0.032 122.853 122.820 0.002 0.000 2.465 163 A HA 0.464 4.784 4.320 0.000 0.000 0.255 163 A C 0.958 178.552 177.584 0.017 0.000 1.274 163 A CA 0.441 52.480 52.037 0.003 0.000 0.920 163 A CB -0.480 18.517 19.000 -0.006 0.000 1.033 163 A HN 0.531 nan 8.150 nan 0.000 0.516 164 S N 1.377 117.093 115.700 0.027 0.000 2.592 164 S HA 0.456 4.926 4.470 0.000 0.000 0.271 164 S C -2.736 171.892 174.600 0.047 0.000 1.326 164 S CA -1.298 56.937 58.200 0.059 0.000 1.024 164 S CB 0.439 63.678 63.200 0.064 0.000 0.921 164 S HN 0.267 nan 8.310 nan 0.000 0.527 165 P HA 0.272 nan 4.420 nan 0.000 0.280 165 P C 0.491 177.794 177.300 0.004 0.000 1.386 165 P CA -0.463 62.666 63.100 0.047 0.000 0.899 165 P CB 0.365 32.119 31.700 0.089 0.000 1.098 166 L N 2.382 123.603 121.223 -0.002 0.000 2.265 166 L HA -0.168 4.172 4.340 0.000 0.000 0.215 166 L C 2.336 179.197 176.870 -0.015 0.000 1.117 166 L CA 1.327 56.157 54.840 -0.016 0.000 0.782 166 L CB -0.722 41.331 42.059 -0.010 0.000 0.914 166 L HN 0.370 nan 8.230 nan 0.000 0.441 167 E N 0.587 120.785 120.200 -0.003 0.000 2.418 167 E HA -0.177 4.173 4.350 0.000 0.000 0.197 167 E C 1.406 177.990 176.600 -0.026 0.000 1.026 167 E CA 0.940 57.342 56.400 0.003 0.000 0.862 167 E CB 0.220 29.929 29.700 0.015 0.000 0.799 167 E HN 0.358 nan 8.360 nan 0.000 0.518 168 K N 0.462 120.820 120.400 -0.070 0.000 2.267 168 K HA 0.067 4.387 4.320 0.000 0.000 0.213 168 K C 2.064 178.504 176.600 -0.267 0.000 1.060 168 K CA 1.179 57.369 56.287 -0.162 0.000 0.935 168 K CB -0.317 32.049 32.500 -0.224 0.000 1.096 168 K HN 0.063 nan 8.250 nan 0.000 0.468 169 V N 0.800 120.528 119.914 -0.311 0.000 3.140 169 V HA -0.227 3.893 4.120 0.000 0.000 0.269 169 V C 1.974 177.992 176.094 -0.126 0.000 1.149 169 V CA 1.571 63.692 62.300 -0.298 0.000 1.162 169 V CB -1.958 29.726 31.823 -0.232 0.000 0.756 169 V HN 0.458 nan 8.190 nan 0.000 0.523 170 C N -0.628 118.628 119.300 -0.073 0.000 2.419 170 C HA -0.005 4.455 4.460 0.000 0.000 0.281 170 C C 2.414 177.414 174.990 0.016 0.000 1.336 170 C CA 0.557 59.567 59.018 -0.013 0.000 1.770 170 C CB -1.833 25.913 27.740 0.010 0.000 1.929 170 C HN 0.570 nan 8.230 nan 0.000 0.509 171 L N 0.807 122.027 121.223 -0.006 0.000 2.187 171 L HA -0.084 4.256 4.340 0.000 0.000 0.213 171 L C 2.643 179.602 176.870 0.148 0.000 1.100 171 L CA 1.436 56.313 54.840 0.062 0.000 0.765 171 L CB -0.534 41.544 42.059 0.032 0.000 0.904 171 L HN 0.348 nan 8.230 nan 0.000 0.437 172 I N -0.164 120.463 120.570 0.095 0.000 2.916 172 I HA -0.142 4.028 4.170 0.000 0.000 0.267 172 I C 2.401 178.700 176.117 0.303 0.000 1.263 172 I CA 0.873 62.283 61.300 0.183 0.000 1.471 172 I CB -0.545 37.505 38.000 0.084 0.000 1.089 172 I HN 0.238 nan 8.210 nan 0.000 0.468 173 G N -0.767 108.184 108.800 0.251 0.000 2.484 173 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 173 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 173 G C 1.200 176.366 174.900 0.444 0.000 1.130 173 G CA 0.954 46.197 45.100 0.238 0.000 0.784 173 G HN 0.485 nan 8.290 nan 0.000 0.543 174 C N -2.672 116.943 119.300 0.525 0.000 3.301 174 C HA 0.444 4.904 4.460 0.000 0.000 0.172 174 C C 2.872 178.142 174.990 0.467 0.000 2.629 174 C CA 1.436 60.864 59.018 0.684 0.000 0.959 174 C CB -0.480 27.563 27.740 0.505 0.000 1.292 174 C HN 0.414 nan 8.230 nan 0.000 0.693 175 G N 1.000 109.974 108.800 0.290 0.000 2.719 175 G HA2 -0.335 3.625 3.960 0.000 0.000 0.219 175 G HA3 -0.335 3.625 3.960 0.000 0.000 0.219 175 G C 1.318 176.309 174.900 0.152 0.000 1.234 175 G CA 1.880 47.100 45.100 0.199 0.000 0.788 175 G HN 0.630 nan 8.290 nan 0.000 0.619 176 F N 2.011 121.993 119.950 0.052 0.000 2.051 176 F HA -0.106 4.421 4.527 0.000 0.000 0.296 176 F C 3.090 178.863 175.800 -0.045 0.000 1.122 176 F CA 2.229 60.210 58.000 -0.032 0.000 1.201 176 F CB -0.511 38.414 39.000 -0.126 0.000 0.978 176 F HN 0.183 nan 8.300 nan 0.000 0.472 177 S N -0.284 115.381 115.700 -0.057 0.000 2.370 177 S HA -0.216 4.254 4.470 0.000 0.000 0.226 177 S C 1.950 176.429 174.600 -0.201 0.000 1.033 177 S CA 1.776 59.841 58.200 -0.226 0.000 1.011 177 S CB -0.915 62.054 63.200 -0.384 0.000 0.852 177 S HN 0.504 nan 8.310 nan 0.000 0.457 178 T N 1.839 116.339 114.554 -0.090 0.000 2.607 178 T HA -0.108 4.242 4.350 0.000 0.000 0.267 178 T C 2.099 176.738 174.700 -0.101 0.000 1.049 178 T CA 1.568 63.665 62.100 -0.004 0.000 1.162 178 T CB -1.128 67.862 68.868 0.205 0.000 0.863 178 T HN 0.558 nan 8.240 nan 0.000 0.424 179 G N -0.169 108.548 108.800 -0.137 0.000 2.514 179 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 179 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 179 G C 1.389 176.113 174.900 -0.292 0.000 1.198 179 G CA 1.090 46.071 45.100 -0.198 0.000 0.780 179 G HN 0.497 nan 8.290 nan 0.000 0.565 180 Y N 1.818 121.775 120.300 -0.570 0.000 2.097 180 Y HA -0.085 4.465 4.550 0.000 0.000 0.282 180 Y C 2.938 178.626 175.900 -0.354 0.000 1.152 180 Y CA 1.922 59.680 58.100 -0.570 0.000 1.136 180 Y CB -0.613 37.236 38.460 -1.019 0.000 0.975 180 Y HN 0.151 nan 8.280 nan 0.000 0.498 181 G N -1.518 107.171 108.800 -0.185 0.000 2.404 181 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 181 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 181 G C 1.898 176.559 174.900 -0.398 0.000 1.174 181 G CA 1.014 45.807 45.100 -0.512 0.000 0.780 181 G HN 0.424 nan 8.290 nan 0.000 0.537 182 S N 1.096 116.634 115.700 -0.271 0.000 2.378 182 S HA -0.238 4.232 4.470 0.000 0.000 0.229 182 S C 2.767 177.337 174.600 -0.049 0.000 1.052 182 S CA 1.812 59.941 58.200 -0.118 0.000 1.084 182 S CB -0.587 62.589 63.200 -0.039 0.000 0.950 182 S HN 0.648 nan 8.310 nan 0.000 0.440 183 A N 0.497 123.165 122.820 -0.254 0.000 1.841 183 A HA -0.028 4.292 4.320 0.000 0.000 0.214 183 A C 2.374 179.806 177.584 -0.254 0.000 1.195 183 A CA 1.743 53.624 52.037 -0.260 0.000 0.611 183 A CB -0.829 17.860 19.000 -0.518 0.000 0.835 183 A HN 0.367 nan 8.150 nan 0.000 0.443 184 V N -0.502 119.192 119.914 -0.367 0.000 2.649 184 V HA -0.080 4.040 4.120 0.000 0.000 0.248 184 V C 2.417 178.373 176.094 -0.230 0.000 1.054 184 V CA 2.152 64.257 62.300 -0.324 0.000 1.073 184 V CB -0.302 31.256 31.823 -0.443 0.000 0.699 184 V HN 0.629 nan 8.190 nan 0.000 0.463 185 K N -0.700 119.542 120.400 -0.263 0.000 2.240 185 K HA 0.049 4.369 4.320 0.000 0.000 0.202 185 K C 1.929 178.427 176.600 -0.171 0.000 1.053 185 K CA 0.735 56.877 56.287 -0.242 0.000 0.973 185 K CB 0.576 32.801 32.500 -0.458 0.000 0.924 185 K HN 0.244 nan 8.250 nan 0.000 0.477 186 V N 1.109 120.930 119.914 -0.155 0.000 2.300 186 V HA -0.034 4.086 4.120 0.000 0.000 0.241 186 V C 2.332 178.424 176.094 -0.003 0.000 1.034 186 V CA 1.826 64.084 62.300 -0.070 0.000 1.021 186 V CB -0.287 31.503 31.823 -0.056 0.000 0.662 186 V HN 0.389 nan 8.190 nan 0.000 0.458 187 A N -1.001 121.840 122.820 0.035 0.000 1.898 187 A HA -0.134 4.186 4.320 0.000 0.000 0.216 187 A C 1.264 178.830 177.584 -0.029 0.000 1.181 187 A CA 1.309 53.387 52.037 0.068 0.000 0.620 187 A CB -0.370 18.700 19.000 0.116 0.000 0.819 187 A HN 0.600 nan 8.150 nan 0.000 0.442 188 K N -1.111 119.201 120.400 -0.146 0.000 3.372 188 K HA -0.098 4.222 4.320 0.000 0.000 0.272 188 K C -0.478 175.855 176.600 -0.445 0.000 1.037 188 K CA 0.292 56.465 56.287 -0.189 0.000 0.777 188 K CB -2.131 30.335 32.500 -0.057 0.000 1.347 188 K HN 0.249 nan 8.250 nan 0.000 0.460 189 V N 1.467 120.956 119.914 -0.709 0.000 2.720 189 V HA -0.055 4.065 4.120 0.000 0.000 0.307 189 V C 1.337 177.171 176.094 -0.434 0.000 1.071 189 V CA 1.011 62.676 62.300 -1.058 0.000 1.199 189 V CB 0.867 32.324 31.823 -0.610 0.000 0.900 189 V HN 0.551 nan 8.190 nan 0.000 0.494 190 T N 2.827 117.257 114.554 -0.207 0.000 2.943 190 T HA 0.418 4.768 4.350 0.000 0.000 0.284 190 T C -0.289 174.433 174.700 0.037 0.000 1.015 190 T CA -0.756 61.357 62.100 0.022 0.000 1.042 190 T CB 1.433 70.402 68.868 0.169 0.000 1.055 190 T HN 0.668 nan 8.240 nan 0.000 0.500 191 Q N -0.039 119.776 119.800 0.026 0.000 2.337 191 Q HA 0.376 4.716 4.340 0.000 0.000 0.270 191 Q C 1.338 177.366 176.000 0.047 0.000 1.002 191 Q CA 1.157 56.976 55.803 0.026 0.000 0.888 191 Q CB 0.034 28.782 28.738 0.016 0.000 1.222 191 Q HN 1.280 nan 8.270 nan 0.000 0.400 192 G N 2.350 111.178 108.800 0.047 0.000 2.205 192 G HA2 -0.330 3.630 3.960 0.000 0.000 0.261 192 G HA3 -0.330 3.630 3.960 0.000 0.000 0.261 192 G C 0.186 175.132 174.900 0.076 0.000 0.980 192 G CA 0.452 45.582 45.100 0.050 0.000 0.632 192 G HN 0.907 nan 8.290 nan 0.000 0.533 193 S N -0.512 115.262 115.700 0.123 0.000 2.617 193 S HA 0.610 5.080 4.470 0.000 0.000 0.259 193 S C 0.154 174.851 174.600 0.162 0.000 1.301 193 S CA 0.830 59.142 58.200 0.186 0.000 0.984 193 S CB 1.532 64.960 63.200 0.380 0.000 0.954 193 S HN 0.650 nan 8.310 nan 0.000 0.572 194 T N 1.204 115.866 114.554 0.179 0.000 2.786 194 T HA 0.529 4.879 4.350 0.000 0.000 0.283 194 T C -0.604 174.219 174.700 0.205 0.000 0.992 194 T CA -0.453 61.731 62.100 0.140 0.000 0.954 194 T CB 0.115 69.034 68.868 0.084 0.000 0.934 194 T HN 0.745 nan 8.240 nan 0.000 0.440 195 C N 2.904 122.326 119.300 0.203 0.000 2.454 195 C HA 0.951 5.411 4.460 0.000 0.000 0.336 195 C C 0.355 175.467 174.990 0.203 0.000 1.189 195 C CA -0.675 58.509 59.018 0.277 0.000 1.877 195 C CB 0.798 28.719 27.740 0.302 0.000 2.348 195 C HN 1.002 nan 8.230 nan 0.000 0.508 196 A N 2.020 124.994 122.820 0.256 0.000 2.359 196 A HA 0.762 5.082 4.320 0.000 0.000 0.303 196 A C -1.224 176.549 177.584 0.314 0.000 1.066 196 A CA -0.268 51.869 52.037 0.167 0.000 0.730 196 A CB 0.931 20.003 19.000 0.121 0.000 1.211 196 A HN 0.700 nan 8.150 nan 0.000 0.439 197 V N 2.831 122.851 119.914 0.176 0.000 2.378 197 V HA 0.431 4.551 4.120 0.000 0.000 0.288 197 V C -1.181 174.989 176.094 0.126 0.000 1.016 197 V CA -0.242 62.203 62.300 0.242 0.000 0.840 197 V CB 0.778 32.673 31.823 0.121 0.000 0.994 197 V HN 0.705 nan 8.190 nan 0.000 0.431 198 F N 3.013 123.058 119.950 0.158 0.000 2.385 198 F HA 0.744 5.271 4.527 0.000 0.000 0.360 198 F C 0.859 176.736 175.800 0.128 0.000 1.122 198 F CA -0.214 57.865 58.000 0.131 0.000 1.090 198 F CB 1.549 40.621 39.000 0.120 0.000 1.150 198 F HN 0.754 nan 8.300 nan 0.000 0.472 199 G N 4.012 112.953 108.800 0.236 0.000 3.434 199 G HA2 -0.111 3.849 3.960 0.000 0.000 0.686 199 G HA3 -0.111 3.849 3.960 0.000 0.000 0.686 199 G C -0.846 174.141 174.900 0.145 0.000 1.099 199 G CA -1.104 44.110 45.100 0.190 0.000 0.931 199 G HN 0.679 nan 8.290 nan 0.000 0.520 200 L N 2.707 124.010 121.223 0.134 0.000 3.108 200 L HA 0.470 4.810 4.340 0.000 0.000 0.251 200 L C 1.566 178.494 176.870 0.095 0.000 1.315 200 L CA 0.134 55.045 54.840 0.119 0.000 1.048 200 L CB 0.179 42.333 42.059 0.157 0.000 1.432 200 L HN 0.751 nan 8.230 nan 0.000 0.543 201 G N -0.678 108.174 108.800 0.086 0.000 2.543 201 G HA2 0.362 4.322 3.960 0.000 0.000 0.267 201 G HA3 0.362 4.322 3.960 0.000 0.000 0.267 201 G C 1.040 175.983 174.900 0.072 0.000 1.406 201 G CA 0.210 45.353 45.100 0.071 0.000 1.048 201 G HN 0.221 nan 8.290 nan 0.000 0.548 202 G N -1.135 107.706 108.800 0.068 0.000 2.476 202 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 202 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 202 G C 1.599 176.545 174.900 0.077 0.000 1.164 202 G CA 1.625 46.771 45.100 0.077 0.000 0.768 202 G HN 0.438 nan 8.290 nan 0.000 0.560 203 V N 1.287 121.243 119.914 0.070 0.000 2.548 203 V HA 0.032 4.152 4.120 0.000 0.000 0.249 203 V C 3.057 179.161 176.094 0.017 0.000 1.055 203 V CA 1.653 63.983 62.300 0.050 0.000 1.065 203 V CB -0.798 31.068 31.823 0.072 0.000 0.681 203 V HN 0.436 nan 8.190 nan 0.000 0.462 204 G N 0.263 109.089 108.800 0.042 0.000 2.402 204 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 204 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 204 G C 1.566 176.472 174.900 0.010 0.000 1.162 204 G CA 0.740 45.859 45.100 0.033 0.000 0.777 204 G HN 0.472 nan 8.290 nan 0.000 0.539 205 L N 1.060 122.310 121.223 0.044 0.000 2.131 205 L HA -0.062 4.278 4.340 0.000 0.000 0.210 205 L C 3.068 179.967 176.870 0.048 0.000 1.092 205 L CA 1.153 56.027 54.840 0.056 0.000 0.759 205 L CB -0.231 41.879 42.059 0.085 0.000 0.903 205 L HN 0.153 nan 8.230 nan 0.000 0.435 206 S N -0.812 114.903 115.700 0.026 0.000 2.406 206 S HA -0.087 4.383 4.470 0.000 0.000 0.228 206 S C 2.059 176.583 174.600 -0.127 0.000 1.020 206 S CA 0.724 58.908 58.200 -0.027 0.000 0.965 206 S CB -0.090 63.028 63.200 -0.137 0.000 0.798 206 S HN 0.147 nan 8.310 nan 0.000 0.488 207 V N 2.359 122.165 119.914 -0.180 0.000 2.295 207 V HA -0.151 3.969 4.120 0.000 0.000 0.246 207 V C 2.092 178.003 176.094 -0.305 0.000 1.049 207 V CA 1.488 63.569 62.300 -0.364 0.000 1.024 207 V CB -0.607 30.913 31.823 -0.505 0.000 0.648 207 V HN 0.455 nan 8.190 nan 0.000 0.447 208 I N -0.735 119.744 120.570 -0.152 0.000 2.208 208 I HA -0.345 3.825 4.170 0.000 0.000 0.245 208 I C 2.498 178.597 176.117 -0.030 0.000 1.097 208 I CA 1.895 63.150 61.300 -0.075 0.000 1.363 208 I CB -0.293 37.702 38.000 -0.008 0.000 1.051 208 I HN 0.300 nan 8.210 nan 0.000 0.413 209 M N 0.081 119.705 119.600 0.039 0.000 2.086 209 M HA -0.138 4.342 4.480 0.000 0.000 0.261 209 M C 2.377 178.737 176.300 0.100 0.000 1.067 209 M CA 2.132 57.526 55.300 0.157 0.000 1.116 209 M CB -0.853 31.956 32.600 0.347 0.000 1.348 209 M HN 0.353 nan 8.290 nan 0.000 0.407 210 G N -0.661 108.068 108.800 -0.119 0.000 2.422 210 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 210 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 210 G C 1.495 176.190 174.900 -0.342 0.000 1.146 210 G CA 0.945 45.707 45.100 -0.564 0.000 0.769 210 G HN 0.466 nan 8.290 nan 0.000 0.547 211 C N 0.030 119.181 119.300 -0.249 0.000 2.429 211 C HA 0.056 4.516 4.460 0.000 0.000 0.277 211 C C 2.729 177.666 174.990 -0.087 0.000 1.262 211 C CA 1.196 60.113 59.018 -0.168 0.000 1.733 211 C CB -0.579 27.101 27.740 -0.100 0.000 2.010 211 C HN 0.578 nan 8.230 nan 0.000 0.483 212 K N 1.144 121.519 120.400 -0.042 0.000 2.097 212 K HA -0.097 4.223 4.320 0.000 0.000 0.206 212 K C 1.989 178.599 176.600 0.017 0.000 1.049 212 K CA 1.527 57.818 56.287 0.007 0.000 0.933 212 K CB -0.238 32.286 32.500 0.042 0.000 0.717 212 K HN 0.413 nan 8.250 nan 0.000 0.442 213 A N 0.590 123.419 122.820 0.014 0.000 2.014 213 A HA 0.056 4.376 4.320 0.000 0.000 0.218 213 A C 2.149 179.722 177.584 -0.019 0.000 1.163 213 A CA 1.319 53.383 52.037 0.044 0.000 0.652 213 A CB -0.462 18.611 19.000 0.120 0.000 0.808 213 A HN 0.431 nan 8.150 nan 0.000 0.449 214 A N -1.686 121.079 122.820 -0.091 0.000 2.167 214 A HA 0.385 4.705 4.320 0.000 0.000 0.214 214 A C 1.752 179.305 177.584 -0.052 0.000 1.151 214 A CA 1.343 53.319 52.037 -0.102 0.000 0.735 214 A CB -0.744 18.150 19.000 -0.176 0.000 0.802 214 A HN 1.814 nan 8.150 nan 0.000 0.467 215 G N -2.280 106.506 108.800 -0.024 0.000 2.144 215 G HA2 0.163 4.123 3.960 0.000 0.000 0.218 215 G HA3 0.163 4.123 3.960 0.000 0.000 0.218 215 G C 0.333 175.239 174.900 0.010 0.000 0.988 215 G CA 0.110 45.210 45.100 -0.000 0.000 0.659 215 G HN 1.531 nan 8.290 nan 0.000 0.522 216 A N 0.092 122.915 122.820 0.006 0.000 2.520 216 A HA 0.729 5.049 4.320 0.000 0.000 0.245 216 A C 1.600 179.207 177.584 0.040 0.000 1.072 216 A CA 1.166 53.224 52.037 0.036 0.000 0.761 216 A CB 0.597 19.622 19.000 0.040 0.000 1.004 216 A HN 1.773 nan 8.150 nan 0.000 0.499 217 A N 3.192 126.041 122.820 0.050 0.000 2.021 217 A HA 0.206 4.526 4.320 0.000 0.000 0.216 217 A C 1.169 178.775 177.584 0.037 0.000 1.163 217 A CA 0.712 52.773 52.037 0.039 0.000 0.676 217 A CB 0.112 19.135 19.000 0.038 0.000 0.818 217 A HN 0.780 nan 8.150 nan 0.000 0.453 218 R N -1.217 119.312 120.500 0.047 0.000 2.673 218 R HA 0.706 5.046 4.340 0.000 0.000 0.281 218 R C -1.825 174.503 176.300 0.047 0.000 0.991 218 R CA -0.394 55.728 56.100 0.036 0.000 0.896 218 R CB 1.920 32.240 30.300 0.032 0.000 1.201 218 R HN 0.202 nan 8.270 nan 0.000 0.457 219 I N 4.189 124.776 120.570 0.028 0.000 2.497 219 I HA 0.339 4.509 4.170 0.000 0.000 0.284 219 I C -0.705 175.412 176.117 -0.001 0.000 1.060 219 I CA -0.399 60.921 61.300 0.033 0.000 1.071 219 I CB 1.856 39.872 38.000 0.026 0.000 1.216 219 I HN 0.413 nan 8.210 nan 0.000 0.442 220 I N 5.464 126.030 120.570 -0.008 0.000 2.312 220 I HA 0.446 4.616 4.170 0.000 0.000 0.290 220 I C 0.836 176.892 176.117 -0.101 0.000 1.008 220 I CA -0.318 60.939 61.300 -0.072 0.000 1.226 220 I CB 1.332 39.278 38.000 -0.090 0.000 1.371 220 I HN 0.585 nan 8.210 nan 0.000 0.468 221 G N 5.667 114.385 108.800 -0.136 0.000 2.356 221 G HA2 0.579 4.539 3.960 0.000 0.000 0.298 221 G HA3 0.579 4.539 3.960 0.000 0.000 0.298 221 G C -0.706 174.083 174.900 -0.186 0.000 1.145 221 G CA -0.306 44.727 45.100 -0.112 0.000 0.850 221 G HN 0.363 nan 8.290 nan 0.000 0.487 222 V N 2.759 122.566 119.914 -0.177 0.000 2.487 222 V HA 0.578 4.698 4.120 0.000 0.000 0.298 222 V C -0.769 175.368 176.094 0.072 0.000 1.028 222 V CA -0.728 61.460 62.300 -0.187 0.000 0.860 222 V CB 1.799 33.227 31.823 -0.659 0.000 0.991 222 V HN 0.804 nan 8.190 nan 0.000 0.427 223 D N 2.351 122.929 120.400 0.296 0.000 2.655 223 D HA 0.375 5.015 4.640 0.000 0.000 0.229 223 D C 0.412 176.852 176.300 0.234 0.000 1.229 223 D CA -0.470 53.696 54.000 0.277 0.000 0.807 223 D CB 2.607 43.576 40.800 0.282 0.000 1.514 223 D HN 0.494 nan 8.370 nan 0.000 0.444 224 I N -0.271 120.378 120.570 0.131 0.000 3.684 224 I HA 0.238 4.408 4.170 0.000 0.000 0.304 224 I C 0.508 176.616 176.117 -0.015 0.000 1.278 224 I CA -0.011 61.341 61.300 0.088 0.000 1.272 224 I CB -0.152 37.898 38.000 0.082 0.000 1.029 224 I HN 0.075 nan 8.210 nan 0.000 0.458 225 N N 2.779 121.422 118.700 -0.095 0.000 2.609 225 N HA 0.130 4.870 4.740 0.000 0.000 0.234 225 N C 1.099 176.289 175.510 -0.533 0.000 1.001 225 N CA -0.408 52.520 53.050 -0.203 0.000 0.926 225 N CB 0.765 39.184 38.487 -0.113 0.000 1.130 225 N HN 0.295 nan 8.380 nan 0.000 0.510 226 K N 1.958 121.964 120.400 -0.658 0.000 2.442 226 K HA -0.102 4.218 4.320 0.000 0.000 0.198 226 K C 0.118 176.311 176.600 -0.679 0.000 1.044 226 K CA 1.064 56.661 56.287 -1.150 0.000 0.948 226 K CB 0.244 32.410 32.500 -0.557 0.000 0.762 226 K HN 0.381 nan 8.250 nan 0.000 0.472 227 D N 1.204 121.392 120.400 -0.354 0.000 2.312 227 D HA -0.064 4.576 4.640 0.000 0.000 0.211 227 D C 1.236 177.458 176.300 -0.129 0.000 0.964 227 D CA 0.718 54.617 54.000 -0.169 0.000 0.877 227 D CB 0.153 40.894 40.800 -0.099 0.000 0.924 227 D HN 0.164 nan 8.370 nan 0.000 0.515 228 K N 0.067 120.356 120.400 -0.185 0.000 2.418 228 K HA 0.023 4.343 4.320 0.000 0.000 0.195 228 K C 1.615 178.296 176.600 0.135 0.000 1.035 228 K CA 0.052 56.321 56.287 -0.029 0.000 1.003 228 K CB -0.227 32.255 32.500 -0.030 0.000 0.793 228 K HN 0.163 nan 8.250 nan 0.000 0.494 229 F N 1.441 121.406 119.950 0.025 0.000 2.102 229 F HA -0.093 4.434 4.527 0.000 0.000 0.298 229 F C 2.446 178.259 175.800 0.022 0.000 1.105 229 F CA 0.489 58.502 58.000 0.022 0.000 1.239 229 F CB -1.493 37.519 39.000 0.019 0.000 0.991 229 F HN -0.019 nan 8.300 nan 0.000 0.474 230 A N 0.302 123.246 122.820 0.207 0.000 1.859 230 A HA -0.327 3.993 4.320 0.000 0.000 0.218 230 A C 2.265 179.908 177.584 0.098 0.000 1.209 230 A CA 2.578 54.688 52.037 0.121 0.000 0.639 230 A CB -0.969 18.079 19.000 0.080 0.000 0.835 230 A HN 0.250 nan 8.150 nan 0.000 0.450 231 K N 0.020 120.474 120.400 0.090 0.000 2.063 231 K HA -0.036 4.284 4.320 0.000 0.000 0.208 231 K C 1.978 178.632 176.600 0.089 0.000 1.048 231 K CA 1.831 58.165 56.287 0.079 0.000 0.928 231 K CB -0.688 31.855 32.500 0.072 0.000 0.713 231 K HN 0.380 nan 8.250 nan 0.000 0.442 232 A N 0.553 123.442 122.820 0.114 0.000 1.908 232 A HA -0.181 4.139 4.320 0.000 0.000 0.218 232 A C 2.003 179.630 177.584 0.071 0.000 1.181 232 A CA 1.993 54.090 52.037 0.100 0.000 0.627 232 A CB -0.527 18.554 19.000 0.135 0.000 0.818 232 A HN 0.253 nan 8.150 nan 0.000 0.445 233 K N 0.224 120.667 120.400 0.072 0.000 2.026 233 K HA -0.122 4.198 4.320 0.000 0.000 0.208 233 K C 1.836 178.465 176.600 0.049 0.000 1.048 233 K CA 1.825 58.140 56.287 0.047 0.000 0.929 233 K CB -0.416 32.113 32.500 0.048 0.000 0.713 233 K HN 0.698 nan 8.250 nan 0.000 0.439 234 E N -0.192 120.043 120.200 0.058 0.000 2.130 234 E HA -0.174 4.176 4.350 0.000 0.000 0.196 234 E C 1.504 178.139 176.600 0.059 0.000 0.998 234 E CA 1.660 58.092 56.400 0.054 0.000 0.806 234 E CB -0.141 29.591 29.700 0.054 0.000 0.738 234 E HN 0.290 nan 8.360 nan 0.000 0.459 235 V N -3.693 116.261 119.914 0.068 0.000 3.649 235 V HA 0.433 4.553 4.120 0.000 0.000 0.275 235 V C 1.142 177.279 176.094 0.070 0.000 1.281 235 V CA 0.634 62.982 62.300 0.080 0.000 1.143 235 V CB 0.362 32.243 31.823 0.097 0.000 0.892 235 V HN 0.305 nan 8.190 nan 0.000 0.441 236 G N -0.609 108.223 108.800 0.052 0.000 2.935 236 G HA2 0.137 4.097 3.960 0.000 0.000 0.213 236 G HA3 0.137 4.097 3.960 0.000 0.000 0.213 236 G C 0.417 175.333 174.900 0.026 0.000 0.984 236 G CA -0.017 45.108 45.100 0.041 0.000 0.790 236 G HN 1.261 nan 8.290 nan 0.000 0.538 237 A N 1.368 124.201 122.820 0.022 0.000 2.492 237 A HA 0.564 4.884 4.320 0.000 0.000 0.254 237 A C 1.628 179.208 177.584 -0.007 0.000 1.091 237 A CA 1.504 53.542 52.037 0.002 0.000 0.768 237 A CB 0.283 19.277 19.000 -0.010 0.000 1.028 237 A HN 1.206 nan 8.150 nan 0.000 0.498 238 T N 0.059 114.606 114.554 -0.013 0.000 3.054 238 T HA 0.239 4.589 4.350 0.000 0.000 0.259 238 T C 0.380 175.059 174.700 -0.035 0.000 1.092 238 T CA 1.073 63.166 62.100 -0.013 0.000 1.121 238 T CB -0.126 68.740 68.868 -0.003 0.000 0.912 238 T HN 0.719 nan 8.240 nan 0.000 0.489 239 E N -1.211 118.949 120.200 -0.067 0.000 2.407 239 E HA 0.635 4.985 4.350 0.000 0.000 0.279 239 E C -1.817 174.660 176.600 -0.206 0.000 1.012 239 E CA -0.885 55.448 56.400 -0.111 0.000 0.800 239 E CB 2.255 31.899 29.700 -0.093 0.000 1.276 239 E HN 0.173 nan 8.360 nan 0.000 0.452 240 C N 1.318 120.413 119.300 -0.342 0.000 2.609 240 C HA 0.710 5.170 4.460 0.000 0.000 0.313 240 C C -0.863 173.712 174.990 -0.692 0.000 1.175 240 C CA -0.584 58.029 59.018 -0.676 0.000 1.434 240 C CB 1.249 28.212 27.740 -1.294 0.000 2.005 240 C HN 0.466 nan 8.230 nan 0.000 0.471 241 V N 3.485 123.080 119.914 -0.531 0.000 2.656 241 V HA 0.541 4.661 4.120 0.000 0.000 0.307 241 V C -0.631 175.517 176.094 0.090 0.000 1.051 241 V CA -0.376 61.828 62.300 -0.159 0.000 0.893 241 V CB 2.062 33.822 31.823 -0.106 0.000 0.999 241 V HN 0.832 nan 8.190 nan 0.000 0.426 242 N N 5.640 124.539 118.700 0.331 0.000 2.476 242 N HA 0.427 5.167 4.740 0.000 0.000 0.257 242 N C -1.988 173.732 175.510 0.351 0.000 0.970 242 N CA -2.223 51.070 53.050 0.405 0.000 0.938 242 N CB 2.423 41.145 38.487 0.392 0.000 1.144 242 N HN 0.176 nan 8.380 nan 0.000 0.500 243 P HA -0.132 nan 4.420 nan 0.000 0.218 243 P C 0.547 178.007 177.300 0.265 0.000 1.146 243 P CA 1.376 64.646 63.100 0.283 0.000 0.813 243 P CB 0.345 32.160 31.700 0.192 0.000 0.778 244 Q N -1.090 118.819 119.800 0.181 0.000 2.436 244 Q HA -0.088 4.252 4.340 0.000 0.000 0.209 244 Q C 0.969 177.008 176.000 0.065 0.000 0.965 244 Q CA 0.694 56.565 55.803 0.113 0.000 0.910 244 Q CB -0.325 28.460 28.738 0.078 0.000 0.980 244 Q HN 0.292 nan 8.270 nan 0.000 0.491 245 D N -0.811 119.603 120.400 0.024 0.000 2.348 245 D HA -0.001 4.639 4.640 0.000 0.000 0.211 245 D C -0.412 175.658 176.300 -0.384 0.000 0.998 245 D CA 0.571 54.443 54.000 -0.214 0.000 0.873 245 D CB 0.291 40.875 40.800 -0.360 0.000 0.925 245 D HN 0.161 nan 8.370 nan 0.000 0.524 246 Y N 0.081 120.403 120.300 0.036 0.000 2.496 246 Y HA 0.327 4.877 4.550 0.000 0.000 0.331 246 Y C 1.593 177.508 175.900 0.026 0.000 1.140 246 Y CA -0.732 57.385 58.100 0.027 0.000 1.166 246 Y CB 1.440 39.916 38.460 0.026 0.000 1.249 246 Y HN -0.428 nan 8.280 nan 0.000 0.479 247 K N 0.674 121.190 120.400 0.194 0.000 2.379 247 K HA 0.068 4.388 4.320 0.000 0.000 0.194 247 K C -0.324 176.340 176.600 0.107 0.000 1.031 247 K CA 0.426 56.781 56.287 0.114 0.000 1.037 247 K CB 0.280 32.826 32.500 0.078 0.000 0.824 247 K HN 0.572 nan 8.250 nan 0.000 0.516 248 K N 0.721 121.198 120.400 0.128 0.000 2.295 248 K HA 0.424 4.744 4.320 0.000 0.000 0.239 248 K C -2.935 173.694 176.600 0.049 0.000 0.991 248 K CA -2.384 53.942 56.287 0.066 0.000 0.845 248 K CB 0.557 33.078 32.500 0.036 0.000 1.197 248 K HN -0.342 nan 8.250 nan 0.000 0.441 249 P HA -0.050 nan 4.420 nan 0.000 0.265 249 P C 0.378 177.665 177.300 -0.020 0.000 1.187 249 P CA -0.228 62.881 63.100 0.016 0.000 0.766 249 P CB 0.305 32.007 31.700 0.004 0.000 0.820 250 I N 2.525 123.095 120.570 0.001 0.000 2.361 250 I HA -0.249 3.921 4.170 0.000 0.000 0.251 250 I C 2.108 178.214 176.117 -0.019 0.000 1.133 250 I CA 1.482 62.758 61.300 -0.039 0.000 1.413 250 I CB -0.658 37.380 38.000 0.064 0.000 1.073 250 I HN 0.390 nan 8.210 nan 0.000 0.424 251 Q N 0.179 119.991 119.800 0.020 0.000 2.124 251 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 251 Q C 1.840 177.814 176.000 -0.044 0.000 0.977 251 Q CA 1.844 57.651 55.803 0.007 0.000 0.850 251 Q CB -0.834 27.893 28.738 -0.019 0.000 0.901 251 Q HN 0.591 nan 8.270 nan 0.000 0.429 252 E N 0.853 121.019 120.200 -0.057 0.000 2.031 252 E HA -0.132 4.218 4.350 0.000 0.000 0.193 252 E C 2.325 178.865 176.600 -0.099 0.000 0.994 252 E CA 1.562 57.922 56.400 -0.067 0.000 0.800 252 E CB -0.072 29.596 29.700 -0.053 0.000 0.752 252 E HN 0.158 nan 8.360 nan 0.000 0.447 253 V N 1.568 121.383 119.914 -0.166 0.000 2.278 253 V HA -0.308 3.812 4.120 0.000 0.000 0.251 253 V C 2.349 178.333 176.094 -0.184 0.000 1.062 253 V CA 1.787 63.931 62.300 -0.259 0.000 1.038 253 V CB -0.530 30.942 31.823 -0.585 0.000 0.646 253 V HN 0.282 nan 8.190 nan 0.000 0.447 254 L N -0.652 120.484 121.223 -0.145 0.000 2.141 254 L HA -0.129 4.211 4.340 0.000 0.000 0.209 254 L C 2.550 179.381 176.870 -0.065 0.000 1.094 254 L CA 1.712 56.496 54.840 -0.094 0.000 0.763 254 L CB -0.812 41.219 42.059 -0.047 0.000 0.908 254 L HN 0.362 nan 8.230 nan 0.000 0.437 255 T N -0.819 113.696 114.554 -0.064 0.000 2.857 255 T HA -0.122 4.228 4.350 0.000 0.000 0.266 255 T C 1.668 176.334 174.700 -0.056 0.000 1.048 255 T CA 1.086 63.149 62.100 -0.061 0.000 1.139 255 T CB -0.066 68.761 68.868 -0.068 0.000 0.874 255 T HN 0.402 nan 8.240 nan 0.000 0.455 256 E N 1.910 122.075 120.200 -0.059 0.000 2.017 256 E HA -0.150 4.200 4.350 0.000 0.000 0.193 256 E C 2.315 178.891 176.600 -0.039 0.000 0.997 256 E CA 1.480 57.852 56.400 -0.046 0.000 0.804 256 E CB -0.393 29.281 29.700 -0.044 0.000 0.757 256 E HN 0.610 nan 8.360 nan 0.000 0.448 257 M N 0.688 120.259 119.600 -0.049 0.000 2.374 257 M HA -0.014 4.466 4.480 0.000 0.000 0.264 257 M C 1.741 178.025 176.300 -0.026 0.000 1.067 257 M CA 1.783 57.061 55.300 -0.036 0.000 1.103 257 M CB -0.194 32.379 32.600 -0.045 0.000 1.402 257 M HN -0.053 nan 8.290 nan 0.000 0.444 258 S N -0.465 115.218 115.700 -0.029 0.000 2.577 258 S HA 0.175 4.645 4.470 0.000 0.000 0.219 258 S C 0.338 174.930 174.600 -0.013 0.000 0.962 258 S CA -0.316 57.874 58.200 -0.016 0.000 0.921 258 S CB -0.624 62.566 63.200 -0.017 0.000 0.789 258 S HN 0.700 nan 8.310 nan 0.000 0.497 259 N N 1.242 119.931 118.700 -0.019 0.000 2.740 259 N HA -0.171 4.569 4.740 0.000 0.000 0.248 259 N C 0.690 176.185 175.510 -0.024 0.000 1.062 259 N CA 0.780 53.820 53.050 -0.016 0.000 0.704 259 N CB -1.609 36.877 38.487 -0.003 0.000 0.968 259 N HN 0.930 nan 8.380 nan 0.000 0.547 260 G N -1.755 107.020 108.800 -0.042 0.000 2.318 260 G HA2 0.269 4.229 3.960 0.000 0.000 0.172 260 G HA3 0.269 4.229 3.960 0.000 0.000 0.172 260 G C 0.270 175.111 174.900 -0.097 0.000 1.002 260 G CA 0.363 45.425 45.100 -0.063 0.000 0.697 260 G HN 1.423 nan 8.290 nan 0.000 0.483 261 G N -1.555 107.196 108.800 -0.082 0.000 2.453 261 G HA2 0.505 4.465 3.960 0.000 0.000 0.665 261 G HA3 0.505 4.465 3.960 0.000 0.000 0.665 261 G C -0.088 174.759 174.900 -0.089 0.000 1.411 261 G CA 0.186 45.221 45.100 -0.108 0.000 0.889 261 G HN 1.861 nan 8.290 nan 0.000 0.651 262 V N -0.863 119.007 119.914 -0.072 0.000 3.083 262 V HA 0.692 4.812 4.120 0.000 0.000 0.306 262 V C 1.099 177.136 176.094 -0.095 0.000 1.077 262 V CA 0.824 63.102 62.300 -0.037 0.000 1.073 262 V CB 1.562 33.396 31.823 0.018 0.000 1.081 262 V HN 0.715 nan 8.190 nan 0.000 0.474 263 D N 0.807 121.160 120.400 -0.079 0.000 2.213 263 D HA 0.185 4.825 4.640 0.000 0.000 0.205 263 D C -0.374 175.472 176.300 -0.756 0.000 0.961 263 D CA 1.432 55.235 54.000 -0.329 0.000 0.853 263 D CB -0.016 40.594 40.800 -0.317 0.000 0.967 263 D HN 0.525 nan 8.370 nan 0.000 0.496 264 F N 0.099 120.045 119.950 -0.007 0.000 2.562 264 F HA 0.369 4.896 4.527 0.000 0.000 0.319 264 F C -0.242 175.448 175.800 -0.182 0.000 1.154 264 F CA -1.235 56.688 58.000 -0.128 0.000 0.931 264 F CB 1.872 40.831 39.000 -0.069 0.000 1.198 264 F HN -0.290 nan 8.300 nan 0.000 0.444 265 S N 2.012 117.602 115.700 -0.183 0.000 2.566 265 S HA 0.885 5.355 4.470 0.000 0.000 0.298 265 S C -1.326 173.044 174.600 -0.383 0.000 1.083 265 S CA -0.620 57.532 58.200 -0.080 0.000 0.978 265 S CB 1.724 64.957 63.200 0.055 0.000 1.073 265 S HN 0.340 nan 8.310 nan 0.000 0.491 266 F N 0.606 120.700 119.950 0.240 0.000 2.557 266 F HA 0.461 4.988 4.527 0.000 0.000 0.316 266 F C 0.070 176.003 175.800 0.221 0.000 1.141 266 F CA -0.602 57.511 58.000 0.189 0.000 0.922 266 F CB 2.000 41.087 39.000 0.146 0.000 1.194 266 F HN 0.617 nan 8.300 nan 0.000 0.443 267 E N 3.116 123.480 120.200 0.273 0.000 2.146 267 E HA 0.454 4.804 4.350 0.000 0.000 0.282 267 E C -0.924 175.806 176.600 0.217 0.000 0.989 267 E CA -0.181 56.330 56.400 0.184 0.000 0.799 267 E CB 1.603 31.343 29.700 0.066 0.000 1.088 267 E HN 0.502 nan 8.360 nan 0.000 0.397 268 V N 6.375 126.428 119.914 0.232 0.000 2.724 268 V HA 0.247 4.367 4.120 0.000 0.000 0.341 268 V C 0.666 176.863 176.094 0.171 0.000 1.254 268 V CA -0.134 62.276 62.300 0.183 0.000 1.261 268 V CB -0.398 31.524 31.823 0.166 0.000 1.445 268 V HN 0.618 nan 8.190 nan 0.000 0.652 269 I N 0.433 121.101 120.570 0.164 0.000 3.746 269 I HA 0.612 4.782 4.170 0.000 0.000 0.262 269 I C 1.534 177.741 176.117 0.151 0.000 1.153 269 I CA 0.714 62.108 61.300 0.158 0.000 1.395 269 I CB 0.770 38.867 38.000 0.162 0.000 1.589 269 I HN 0.448 nan 8.210 nan 0.000 0.441 270 G N 2.286 111.154 108.800 0.114 0.000 2.337 270 G HA2 -0.105 3.855 3.960 0.000 0.000 0.134 270 G HA3 -0.105 3.855 3.960 0.000 0.000 0.134 270 G C -0.285 174.639 174.900 0.040 0.000 1.052 270 G CA -0.701 44.446 45.100 0.078 0.000 0.737 270 G HN 0.184 nan 8.290 nan 0.000 0.485 271 R N -0.248 120.278 120.500 0.044 0.000 2.480 271 R HA 0.594 4.934 4.340 0.000 0.000 0.306 271 R C 1.692 178.005 176.300 0.021 0.000 0.958 271 R CA -0.941 55.178 56.100 0.032 0.000 0.861 271 R CB 1.261 31.591 30.300 0.049 0.000 1.171 271 R HN 0.115 nan 8.270 nan 0.000 0.445 272 L N 2.130 123.361 121.223 0.014 0.000 2.013 272 L HA -0.312 4.028 4.340 0.000 0.000 0.212 272 L C 2.117 179.004 176.870 0.028 0.000 1.073 272 L CA 1.766 56.619 54.840 0.021 0.000 0.753 272 L CB -0.425 41.643 42.059 0.014 0.000 0.890 272 L HN 0.795 nan 8.230 nan 0.000 0.432 273 D N -0.331 120.080 120.400 0.018 0.000 2.117 273 D HA -0.212 4.428 4.640 0.000 0.000 0.197 273 D C 1.843 178.128 176.300 -0.024 0.000 0.987 273 D CA 2.179 56.183 54.000 0.007 0.000 0.829 273 D CB -0.639 40.170 40.800 0.016 0.000 0.961 273 D HN 0.429 nan 8.370 nan 0.000 0.460 274 T N -1.538 112.998 114.554 -0.030 0.000 2.995 274 T HA -0.014 4.336 4.350 0.000 0.000 0.269 274 T C 2.271 176.844 174.700 -0.213 0.000 1.091 274 T CA 0.680 62.697 62.100 -0.137 0.000 1.128 274 T CB -0.368 68.476 68.868 -0.041 0.000 0.891 274 T HN 0.116 nan 8.240 nan 0.000 0.492 275 M N 0.809 120.380 119.600 -0.049 0.000 2.132 275 M HA -0.019 4.461 4.480 0.000 0.000 0.263 275 M C 2.453 178.791 176.300 0.063 0.000 1.065 275 M CA 1.185 56.521 55.300 0.059 0.000 1.122 275 M CB -0.583 32.112 32.600 0.158 0.000 1.365 275 M HN 0.145 nan 8.290 nan 0.000 0.411 276 V N -0.114 119.810 119.914 0.017 0.000 2.307 276 V HA -0.224 3.896 4.120 0.000 0.000 0.245 276 V C 2.329 178.301 176.094 -0.203 0.000 1.045 276 V CA 2.210 64.459 62.300 -0.086 0.000 1.024 276 V CB -1.043 30.757 31.823 -0.039 0.000 0.651 276 V HN 0.475 nan 8.190 nan 0.000 0.449 277 T N 0.284 114.722 114.554 -0.193 0.000 2.803 277 T HA -0.154 4.196 4.350 0.000 0.000 0.269 277 T C 1.966 176.457 174.700 -0.349 0.000 1.052 277 T CA 1.575 63.541 62.100 -0.224 0.000 1.136 277 T CB -0.325 68.431 68.868 -0.187 0.000 0.864 277 T HN 0.572 nan 8.240 nan 0.000 0.467 278 A N 0.894 123.396 122.820 -0.530 0.000 1.897 278 A HA 0.152 4.472 4.320 0.000 0.000 0.215 278 A C 2.265 179.677 177.584 -0.288 0.000 1.181 278 A CA 0.734 52.446 52.037 -0.542 0.000 0.620 278 A CB -0.723 17.887 19.000 -0.651 0.000 0.821 278 A HN 0.455 nan 8.150 nan 0.000 0.443 279 L N -0.065 120.941 121.223 -0.362 0.000 2.017 279 L HA -0.171 4.169 4.340 0.000 0.000 0.208 279 L C 2.596 179.237 176.870 -0.381 0.000 1.073 279 L CA 2.040 56.569 54.840 -0.519 0.000 0.745 279 L CB -0.338 41.136 42.059 -0.975 0.000 0.894 279 L HN 0.392 nan 8.230 nan 0.000 0.432 280 S N -0.539 114.970 115.700 -0.318 0.000 2.382 280 S HA -0.216 4.254 4.470 0.000 0.000 0.228 280 S C 2.000 176.500 174.600 -0.166 0.000 1.027 280 S CA 1.307 59.367 58.200 -0.233 0.000 0.991 280 S CB -0.699 62.395 63.200 -0.176 0.000 0.823 280 S HN 0.800 nan 8.310 nan 0.000 0.469 281 C N 2.009 121.241 119.300 -0.112 0.000 2.472 281 C HA 0.224 4.684 4.460 0.000 0.000 0.278 281 C C 1.583 176.524 174.990 -0.083 0.000 1.447 281 C CA -1.142 57.848 59.018 -0.047 0.000 1.773 281 C CB -2.398 25.395 27.740 0.087 0.000 1.793 281 C HN 0.679 nan 8.230 nan 0.000 0.544 282 C N 1.564 120.781 119.300 -0.139 0.000 2.463 282 C HA 0.385 4.845 4.460 0.000 0.000 0.380 282 C C 0.635 175.483 174.990 -0.237 0.000 1.264 282 C CA -0.622 58.291 59.018 -0.176 0.000 2.161 282 C CB 0.014 27.637 27.740 -0.196 0.000 2.515 282 C HN 0.673 nan 8.230 nan 0.000 0.565 283 Q N 2.388 122.010 119.800 -0.296 0.000 2.436 283 Q HA -0.092 4.248 4.340 0.000 0.000 0.326 283 Q C 1.522 177.263 176.000 -0.431 0.000 1.079 283 Q CA 1.298 56.844 55.803 -0.429 0.000 1.049 283 Q CB 0.530 28.831 28.738 -0.728 0.000 1.047 283 Q HN 1.066 nan 8.270 nan 0.000 0.386 284 E N 3.486 123.483 120.200 -0.339 0.000 2.160 284 E HA -0.221 4.129 4.350 0.000 0.000 0.195 284 E C 0.989 177.434 176.600 -0.257 0.000 0.991 284 E CA 1.433 57.675 56.400 -0.263 0.000 0.810 284 E CB 0.016 29.595 29.700 -0.201 0.000 0.742 284 E HN 0.601 nan 8.360 nan 0.000 0.466 285 A N 0.339 122.960 122.820 -0.331 0.000 1.997 285 A HA 0.028 4.348 4.320 0.000 0.000 0.212 285 A C 1.140 178.638 177.584 -0.143 0.000 1.178 285 A CA 0.782 52.699 52.037 -0.200 0.000 0.698 285 A CB -0.209 18.725 19.000 -0.110 0.000 0.842 285 A HN 0.579 nan 8.150 nan 0.000 0.458 286 Y N -2.880 117.351 120.300 -0.114 0.000 2.767 286 Y HA 0.547 5.097 4.550 0.000 0.000 0.254 286 Y C 0.667 176.446 175.900 -0.202 0.000 1.133 286 Y CA -1.252 56.768 58.100 -0.134 0.000 1.225 286 Y CB -0.847 37.541 38.460 -0.121 0.000 1.312 286 Y HN 0.090 nan 8.280 nan 0.000 0.560 287 G N 1.188 109.812 108.800 -0.293 0.000 2.544 287 G HA2 0.451 4.411 3.960 0.000 0.000 0.242 287 G HA3 0.451 4.411 3.960 0.000 0.000 0.242 287 G C -0.993 173.772 174.900 -0.225 0.000 1.247 287 G CA -0.168 44.762 45.100 -0.282 0.000 0.840 287 G HN 0.118 nan 8.290 nan 0.000 0.578 288 V N 0.386 120.135 119.914 -0.275 0.000 2.588 288 V HA 0.616 4.736 4.120 0.000 0.000 0.304 288 V C -0.043 175.973 176.094 -0.131 0.000 1.042 288 V CA -0.691 61.526 62.300 -0.138 0.000 0.877 288 V CB 1.947 33.753 31.823 -0.028 0.000 0.996 288 V HN 0.804 nan 8.190 nan 0.000 0.425 289 S N 3.401 119.064 115.700 -0.062 0.000 2.532 289 S HA 0.781 5.251 4.470 0.000 0.000 0.299 289 S C -1.047 173.595 174.600 0.070 0.000 1.105 289 S CA -0.434 57.729 58.200 -0.061 0.000 1.018 289 S CB 1.583 64.726 63.200 -0.096 0.000 1.021 289 S HN 0.473 nan 8.310 nan 0.000 0.483 290 V N 6.224 126.099 119.914 -0.065 0.000 2.448 290 V HA 0.501 4.621 4.120 0.000 0.000 0.295 290 V C -0.245 175.923 176.094 0.123 0.000 1.025 290 V CA -0.673 61.654 62.300 0.044 0.000 0.859 290 V CB 1.540 33.397 31.823 0.056 0.000 0.988 290 V HN 0.832 nan 8.190 nan 0.000 0.431 291 I N 4.839 125.455 120.570 0.077 0.000 2.312 291 I HA 0.217 4.387 4.170 0.000 0.000 0.291 291 I C 0.714 176.865 176.117 0.057 0.000 1.031 291 I CA 0.144 61.475 61.300 0.052 0.000 1.293 291 I CB 1.497 39.452 38.000 -0.076 0.000 1.403 291 I HN 0.418 nan 8.210 nan 0.000 0.484 292 V N 5.328 125.306 119.914 0.107 0.000 3.151 292 V HA 0.159 4.279 4.120 0.000 0.000 0.241 292 V C 1.369 177.514 176.094 0.085 0.000 1.173 292 V CA 0.301 62.660 62.300 0.099 0.000 1.154 292 V CB 0.166 32.069 31.823 0.133 0.000 0.898 292 V HN 0.846 nan 8.190 nan 0.000 0.473 293 G N 0.738 109.595 108.800 0.095 0.000 2.484 293 G HA2 0.323 4.283 3.960 0.000 0.000 0.235 293 G HA3 0.323 4.283 3.960 0.000 0.000 0.235 293 G C -0.444 174.491 174.900 0.058 0.000 1.282 293 G CA 0.083 45.242 45.100 0.099 0.000 0.857 293 G HN 0.101 nan 8.290 nan 0.000 0.571 294 V N 5.322 125.288 119.914 0.088 0.000 2.432 294 V HA 0.295 4.415 4.120 0.000 0.000 0.275 294 V C -1.438 174.608 176.094 -0.081 0.000 1.043 294 V CA -1.118 61.187 62.300 0.007 0.000 0.925 294 V CB 1.507 33.368 31.823 0.064 0.000 0.985 294 V HN 0.694 nan 8.190 nan 0.000 0.466 295 P HA 0.385 nan 4.420 nan 0.000 0.278 295 P C -2.871 174.346 177.300 -0.139 0.000 1.258 295 P CA -2.403 60.639 63.100 -0.096 0.000 0.811 295 P CB 0.228 31.885 31.700 -0.072 0.000 1.063 296 P HA 0.043 nan 4.420 nan 0.000 0.263 296 P C -0.237 177.016 177.300 -0.078 0.000 1.195 296 P CA 0.362 63.398 63.100 -0.107 0.000 0.762 296 P CB -0.229 31.430 31.700 -0.068 0.000 0.799 297 D N 2.763 123.120 120.400 -0.072 0.000 2.658 297 D HA -0.070 4.570 4.640 0.000 0.000 0.230 297 D C 0.300 176.579 176.300 -0.036 0.000 1.118 297 D CA 1.325 55.296 54.000 -0.048 0.000 0.848 297 D CB -0.005 40.774 40.800 -0.036 0.000 1.160 297 D HN 0.302 nan 8.370 nan 0.000 0.497 298 S N 0.356 116.037 115.700 -0.032 0.000 2.981 298 S HA -0.268 4.202 4.470 0.000 0.000 0.274 298 S C 0.001 174.585 174.600 -0.026 0.000 1.297 298 S CA 0.896 59.080 58.200 -0.026 0.000 1.266 298 S CB -1.139 62.049 63.200 -0.019 0.000 1.542 298 S HN 0.754 nan 8.310 nan 0.000 0.674 299 Q N 0.898 120.680 119.800 -0.031 0.000 2.259 299 Q HA 0.399 4.739 4.340 0.000 0.000 0.249 299 Q C 0.188 176.172 176.000 -0.027 0.000 0.914 299 Q CA -0.120 55.668 55.803 -0.025 0.000 0.904 299 Q CB 0.664 29.387 28.738 -0.024 0.000 1.213 299 Q HN 0.470 nan 8.270 nan 0.000 0.428 300 N N 1.164 119.853 118.700 -0.019 0.000 2.489 300 N HA 0.451 5.191 4.740 0.000 0.000 0.284 300 N C -0.942 174.565 175.510 -0.004 0.000 1.158 300 N CA -0.582 52.458 53.050 -0.017 0.000 0.965 300 N CB 0.922 39.401 38.487 -0.012 0.000 1.195 300 N HN 0.283 nan 8.380 nan 0.000 0.506 301 L N -1.610 119.615 121.223 0.005 0.000 2.331 301 L HA 0.727 5.067 4.340 0.000 0.000 0.268 301 L C -0.115 176.782 176.870 0.045 0.000 1.015 301 L CA -0.629 54.232 54.840 0.034 0.000 0.807 301 L CB 1.363 43.464 42.059 0.069 0.000 1.293 301 L HN 0.223 nan 8.230 nan 0.000 0.451 302 S N 1.257 116.987 115.700 0.051 0.000 2.519 302 S HA 0.897 5.367 4.470 0.000 0.000 0.309 302 S C -0.659 173.972 174.600 0.052 0.000 1.100 302 S CA -0.564 57.663 58.200 0.044 0.000 1.059 302 S CB 1.153 64.366 63.200 0.022 0.000 1.008 302 S HN 0.738 nan 8.310 nan 0.000 0.478 303 M N 2.395 122.028 119.600 0.055 0.000 2.578 303 M HA 0.585 5.065 4.480 0.000 0.000 0.276 303 M C -1.176 175.126 176.300 0.004 0.000 1.245 303 M CA -0.809 54.506 55.300 0.024 0.000 0.871 303 M CB 0.956 33.588 32.600 0.053 0.000 1.722 303 M HN 0.300 nan 8.290 nan 0.000 0.473 304 N N 2.004 120.682 118.700 -0.037 0.000 2.408 304 N HA 0.424 5.164 4.740 0.000 0.000 0.257 304 N C -2.038 173.444 175.510 -0.046 0.000 1.064 304 N CA -1.765 51.262 53.050 -0.038 0.000 0.952 304 N CB 1.243 39.699 38.487 -0.052 0.000 1.093 304 N HN 0.519 nan 8.380 nan 0.000 0.490 305 P HA -0.089 nan 4.420 nan 0.000 0.225 305 P C 1.498 178.775 177.300 -0.039 0.000 1.148 305 P CA 0.805 63.896 63.100 -0.014 0.000 0.779 305 P CB 0.247 31.951 31.700 0.005 0.000 0.780 306 M N -1.129 118.442 119.600 -0.049 0.000 2.358 306 M HA -0.057 4.423 4.480 0.000 0.000 0.264 306 M C 1.957 178.206 176.300 -0.086 0.000 1.064 306 M CA 1.095 56.361 55.300 -0.058 0.000 1.093 306 M CB -1.373 31.195 32.600 -0.055 0.000 1.401 306 M HN 0.031 nan 8.290 nan 0.000 0.440 307 L N -0.842 120.311 121.223 -0.117 0.000 2.131 307 L HA -0.218 4.122 4.340 0.000 0.000 0.210 307 L C 2.146 178.917 176.870 -0.164 0.000 1.092 307 L CA 0.947 55.684 54.840 -0.171 0.000 0.759 307 L CB -0.540 41.367 42.059 -0.253 0.000 0.903 307 L HN 0.285 nan 8.230 nan 0.000 0.435 308 L N -1.567 119.587 121.223 -0.115 0.000 2.202 308 L HA -0.105 4.235 4.340 0.000 0.000 0.205 308 L C 2.373 179.211 176.870 -0.053 0.000 1.083 308 L CA 0.173 54.968 54.840 -0.076 0.000 0.790 308 L CB -0.268 41.784 42.059 -0.012 0.000 0.942 308 L HN 0.136 nan 8.230 nan 0.000 0.452 309 L N 0.349 121.544 121.223 -0.046 0.000 2.042 309 L HA -0.226 4.114 4.340 0.000 0.000 0.210 309 L C 2.736 179.580 176.870 -0.043 0.000 1.076 309 L CA 2.066 56.886 54.840 -0.035 0.000 0.749 309 L CB -0.399 41.641 42.059 -0.031 0.000 0.893 309 L HN 0.352 nan 8.230 nan 0.000 0.432 310 S N -1.517 114.145 115.700 -0.063 0.000 2.547 310 S HA 0.137 4.607 4.470 0.000 0.000 0.235 310 S C 1.512 176.070 174.600 -0.070 0.000 0.980 310 S CA 0.643 58.801 58.200 -0.069 0.000 0.941 310 S CB -0.169 62.976 63.200 -0.091 0.000 0.763 310 S HN 0.699 nan 8.310 nan 0.000 0.532 311 G N 0.741 109.502 108.800 -0.065 0.000 2.421 311 G HA2 -0.149 3.811 3.960 0.000 0.000 0.188 311 G HA3 -0.149 3.811 3.960 0.000 0.000 0.188 311 G C 0.113 174.975 174.900 -0.064 0.000 1.001 311 G CA -0.577 44.493 45.100 -0.050 0.000 0.693 311 G HN 0.485 nan 8.290 nan 0.000 0.479 312 R N 0.885 121.321 120.500 -0.106 0.000 2.740 312 R HA 0.376 4.716 4.340 0.000 0.000 0.263 312 R C -0.383 175.880 176.300 -0.061 0.000 0.997 312 R CA 1.136 57.161 56.100 -0.125 0.000 1.108 312 R CB 0.102 30.286 30.300 -0.195 0.000 0.969 312 R HN 0.163 nan 8.270 nan 0.000 0.431 313 T N 1.930 116.457 114.554 -0.045 0.000 2.792 313 T HA 0.245 4.595 4.350 0.000 0.000 0.280 313 T C -1.267 173.495 174.700 0.104 0.000 0.990 313 T CA -0.485 61.634 62.100 0.032 0.000 0.960 313 T CB 0.878 69.764 68.868 0.030 0.000 0.939 313 T HN 0.391 nan 8.240 nan 0.000 0.439 314 W N 5.737 127.003 121.300 -0.057 0.000 2.600 314 W HA 0.591 5.251 4.660 0.000 0.000 0.325 314 W C -0.514 175.975 176.519 -0.051 0.000 1.034 314 W CA -1.559 55.748 57.345 -0.063 0.000 1.226 314 W CB 0.990 30.413 29.460 -0.062 0.000 1.379 314 W HN 0.697 nan 8.180 nan 0.000 0.466 315 K N 3.654 124.151 120.400 0.160 0.000 2.499 315 K HA 0.938 5.258 4.320 0.000 0.000 0.277 315 K C -0.708 175.841 176.600 -0.084 0.000 1.025 315 K CA -1.009 55.267 56.287 -0.019 0.000 0.900 315 K CB 1.840 34.351 32.500 0.018 0.000 1.494 315 K HN 0.501 nan 8.250 nan 0.000 0.442 316 G N -0.637 108.097 108.800 -0.111 0.000 2.695 316 G HA2 0.790 4.750 3.960 0.000 0.000 0.290 316 G HA3 0.790 4.750 3.960 0.000 0.000 0.290 316 G C -1.790 173.056 174.900 -0.090 0.000 1.410 316 G CA -0.615 44.420 45.100 -0.108 0.000 0.844 316 G HN 0.814 nan 8.290 nan 0.000 0.478 317 A N -0.051 122.726 122.820 -0.073 0.000 2.594 317 A HA 0.604 4.924 4.320 0.000 0.000 0.296 317 A C -1.395 176.172 177.584 -0.029 0.000 1.056 317 A CA -0.567 51.428 52.037 -0.071 0.000 0.693 317 A CB 1.162 20.133 19.000 -0.048 0.000 1.278 317 A HN 0.671 nan 8.150 nan 0.000 0.408 318 I N 1.874 122.423 120.570 -0.035 0.000 2.365 318 I HA 0.352 4.522 4.170 0.000 0.000 0.291 318 I C 0.626 176.913 176.117 0.283 0.000 1.004 318 I CA -0.019 61.341 61.300 0.101 0.000 1.311 318 I CB 0.326 38.350 38.000 0.039 0.000 1.401 318 I HN 0.931 nan 8.210 nan 0.000 0.491 319 F N 6.076 126.146 119.950 0.199 0.000 3.027 319 F HA -0.234 4.293 4.527 0.000 0.000 0.276 319 F C 1.298 177.169 175.800 0.118 0.000 0.967 319 F CA 0.760 58.876 58.000 0.192 0.000 0.929 319 F CB -1.214 37.799 39.000 0.022 0.000 0.873 319 F HN 0.894 nan 8.300 nan 0.000 0.787 320 G N 0.658 109.430 108.800 -0.046 0.000 2.337 320 G HA2 0.080 4.040 3.960 0.000 0.000 0.290 320 G HA3 0.080 4.040 3.960 0.000 0.000 0.290 320 G C 2.221 176.858 174.900 -0.439 0.000 1.003 320 G CA 1.306 46.244 45.100 -0.270 0.000 0.825 320 G HN 2.448 nan 8.290 nan 0.000 0.509 321 G N -2.129 106.544 108.800 -0.210 0.000 2.220 321 G HA2 -0.266 3.694 3.960 0.000 0.000 0.269 321 G HA3 -0.266 3.694 3.960 0.000 0.000 0.269 321 G C 0.434 175.243 174.900 -0.153 0.000 0.977 321 G CA 0.546 45.532 45.100 -0.189 0.000 0.634 321 G HN 1.120 nan 8.290 nan 0.000 0.539 322 F N 1.679 121.608 119.950 -0.034 0.000 2.538 322 F HA 0.373 4.900 4.527 0.000 0.000 0.371 322 F C 1.338 177.226 175.800 0.147 0.000 1.087 322 F CA -0.191 57.809 58.000 -0.000 0.000 1.250 322 F CB 0.719 39.594 39.000 -0.207 0.000 1.110 322 F HN -0.070 nan 8.300 nan 0.000 0.570 323 K N 2.796 123.391 120.400 0.325 0.000 2.336 323 K HA 0.041 4.361 4.320 0.000 0.000 0.290 323 K C 1.285 178.027 176.600 0.236 0.000 1.067 323 K CA 0.130 56.549 56.287 0.219 0.000 0.962 323 K CB 0.521 33.115 32.500 0.157 0.000 1.008 323 K HN 0.822 nan 8.250 nan 0.000 0.467 324 S N 3.569 119.397 115.700 0.212 0.000 2.369 324 S HA -0.300 4.170 4.470 0.000 0.000 0.225 324 S C 1.872 176.524 174.600 0.087 0.000 1.043 324 S CA 1.289 59.586 58.200 0.162 0.000 1.074 324 S CB -0.133 63.000 63.200 -0.112 0.000 0.962 324 S HN 0.635 nan 8.310 nan 0.000 0.433 325 K N 0.889 121.311 120.400 0.036 0.000 2.097 325 K HA -0.118 4.202 4.320 0.000 0.000 0.206 325 K C 1.712 178.334 176.600 0.037 0.000 1.049 325 K CA 1.696 57.996 56.287 0.022 0.000 0.933 325 K CB -0.230 32.274 32.500 0.006 0.000 0.717 325 K HN 0.416 nan 8.250 nan 0.000 0.442 326 D N -0.546 119.888 120.400 0.056 0.000 2.149 326 D HA -0.058 4.582 4.640 0.000 0.000 0.201 326 D C 1.788 178.116 176.300 0.047 0.000 0.972 326 D CA 1.032 55.064 54.000 0.054 0.000 0.835 326 D CB 0.109 40.952 40.800 0.071 0.000 0.966 326 D HN 0.109 nan 8.370 nan 0.000 0.476 327 S N -0.019 115.709 115.700 0.048 0.000 2.421 327 S HA -0.018 4.452 4.470 0.000 0.000 0.224 327 S C 2.381 176.925 174.600 -0.094 0.000 1.035 327 S CA 0.037 58.201 58.200 -0.059 0.000 0.953 327 S CB -0.049 63.027 63.200 -0.208 0.000 0.810 327 S HN 0.028 nan 8.310 nan 0.000 0.497 328 V N 3.436 123.349 119.914 -0.003 0.000 2.250 328 V HA -0.187 3.933 4.120 0.000 0.000 0.250 328 V C -0.692 175.409 176.094 0.012 0.000 1.060 328 V CA 2.152 64.469 62.300 0.027 0.000 1.030 328 V CB -1.843 30.024 31.823 0.074 0.000 0.643 328 V HN 0.347 nan 8.190 nan 0.000 0.445 329 P HA -0.131 nan 4.420 nan 0.000 0.216 329 P C 1.555 178.864 177.300 0.016 0.000 1.153 329 P CA 1.440 64.549 63.100 0.015 0.000 0.848 329 P CB -0.062 31.646 31.700 0.013 0.000 0.787 330 K N -0.610 119.795 120.400 0.008 0.000 2.057 330 K HA -0.039 4.281 4.320 0.000 0.000 0.206 330 K C 2.090 178.715 176.600 0.041 0.000 1.050 330 K CA 1.029 57.327 56.287 0.018 0.000 0.935 330 K CB -0.710 31.800 32.500 0.016 0.000 0.715 330 K HN 0.120 nan 8.250 nan 0.000 0.439 331 L N 0.527 121.757 121.223 0.011 0.000 2.083 331 L HA -0.186 4.154 4.340 0.000 0.000 0.209 331 L C 2.266 179.255 176.870 0.199 0.000 1.083 331 L CA 0.851 55.761 54.840 0.116 0.000 0.752 331 L CB -0.383 41.676 42.059 -0.000 0.000 0.899 331 L HN -0.012 nan 8.230 nan 0.000 0.433 332 V N -0.192 119.781 119.914 0.099 0.000 2.307 332 V HA -0.258 3.862 4.120 0.000 0.000 0.245 332 V C 2.756 178.886 176.094 0.059 0.000 1.045 332 V CA 1.653 64.004 62.300 0.084 0.000 1.024 332 V CB -0.925 30.925 31.823 0.045 0.000 0.651 332 V HN 0.468 nan 8.190 nan 0.000 0.449 333 A N 0.271 123.109 122.820 0.030 0.000 1.873 333 A HA -0.316 4.004 4.320 0.000 0.000 0.218 333 A C 1.988 179.541 177.584 -0.052 0.000 1.193 333 A CA 2.315 54.349 52.037 -0.005 0.000 0.629 333 A CB -0.806 18.195 19.000 0.002 0.000 0.826 333 A HN 0.550 nan 8.150 nan 0.000 0.447 334 D N -1.324 119.060 120.400 -0.026 0.000 2.182 334 D HA -0.146 4.494 4.640 0.000 0.000 0.201 334 D C 1.572 177.620 176.300 -0.420 0.000 0.986 334 D CA 1.398 55.337 54.000 -0.102 0.000 0.847 334 D CB -0.408 40.460 40.800 0.113 0.000 0.942 334 D HN 0.557 nan 8.370 nan 0.000 0.467 335 F N 0.984 120.509 119.950 -0.708 0.000 2.206 335 F HA -0.119 4.408 4.527 0.000 0.000 0.298 335 F C 2.089 177.609 175.800 -0.466 0.000 1.090 335 F CA 0.850 58.278 58.000 -0.954 0.000 1.323 335 F CB -0.058 38.476 39.000 -0.776 0.000 1.028 335 F HN -0.219 nan 8.300 nan 0.000 0.492 336 M N 0.724 120.135 119.600 -0.315 0.000 2.159 336 M HA -0.071 4.409 4.480 0.000 0.000 0.263 336 M C 2.180 178.277 176.300 -0.338 0.000 1.063 336 M CA 1.491 56.614 55.300 -0.294 0.000 1.110 336 M CB -2.012 30.522 32.600 -0.111 0.000 1.374 336 M HN 0.300 nan 8.290 nan 0.000 0.411 337 A N -0.297 122.352 122.820 -0.285 0.000 2.291 337 A HA 0.065 4.385 4.320 0.000 0.000 0.220 337 A C 0.874 178.290 177.584 -0.281 0.000 1.262 337 A CA 0.049 51.949 52.037 -0.227 0.000 0.867 337 A CB -0.614 18.301 19.000 -0.141 0.000 0.888 337 A HN 0.556 nan 8.150 nan 0.000 0.487 338 K N -1.001 119.139 120.400 -0.433 0.000 3.088 338 K HA -0.200 4.120 4.320 0.000 0.000 0.273 338 K C 0.564 176.996 176.600 -0.282 0.000 1.111 338 K CA 0.957 56.997 56.287 -0.411 0.000 0.803 338 K CB -0.875 31.456 32.500 -0.281 0.000 1.226 338 K HN 0.465 nan 8.250 nan 0.000 0.485 339 K N -0.041 120.183 120.400 -0.294 0.000 2.211 339 K HA -0.064 4.256 4.320 0.000 0.000 0.203 339 K C 0.978 177.609 176.600 0.052 0.000 1.050 339 K CA 1.370 57.600 56.287 -0.095 0.000 0.945 339 K CB -0.149 32.358 32.500 0.012 0.000 0.732 339 K HN 0.415 nan 8.250 nan 0.000 0.451 340 F N -2.394 117.522 119.950 -0.057 0.000 2.711 340 F HA 0.659 5.186 4.527 0.000 0.000 0.313 340 F C -1.407 174.366 175.800 -0.045 0.000 1.141 340 F CA -2.004 55.966 58.000 -0.050 0.000 0.941 340 F CB 0.785 39.691 39.000 -0.157 0.000 1.349 340 F HN -0.216 nan 8.300 nan 0.000 0.464 341 A N 1.291 124.251 122.820 0.233 0.000 2.340 341 A HA 0.816 5.136 4.320 0.000 0.000 0.331 341 A C -0.540 177.144 177.584 0.167 0.000 1.140 341 A CA -0.694 51.459 52.037 0.193 0.000 0.801 341 A CB 1.255 20.332 19.000 0.128 0.000 1.234 341 A HN 0.980 nan 8.150 nan 0.000 0.469 342 L N 0.102 121.411 121.223 0.143 0.000 2.653 342 L HA 0.106 4.446 4.340 0.000 0.000 0.230 342 L C 1.122 178.017 176.870 0.042 0.000 1.055 342 L CA 0.084 54.920 54.840 -0.006 0.000 0.880 342 L CB -0.127 41.786 42.059 -0.243 0.000 1.195 342 L HN 0.659 nan 8.230 nan 0.000 0.492 343 D N 1.269 121.715 120.400 0.077 0.000 2.149 343 D HA -0.173 4.467 4.640 0.000 0.000 0.194 343 D C -0.647 175.684 176.300 0.050 0.000 1.001 343 D CA 1.572 55.606 54.000 0.057 0.000 0.849 343 D CB -1.355 39.480 40.800 0.058 0.000 0.939 343 D HN 0.236 nan 8.370 nan 0.000 0.449 344 P HA -0.086 nan 4.420 nan 0.000 0.218 344 P C 1.470 178.810 177.300 0.067 0.000 1.148 344 P CA 0.800 63.939 63.100 0.066 0.000 0.822 344 P CB -0.084 31.668 31.700 0.087 0.000 0.784 345 L N -1.892 119.377 121.223 0.077 0.000 2.554 345 L HA 0.073 4.413 4.340 0.000 0.000 0.226 345 L C 0.951 177.856 176.870 0.057 0.000 1.137 345 L CA 0.195 55.081 54.840 0.078 0.000 0.863 345 L CB -0.436 41.680 42.059 0.096 0.000 0.985 345 L HN -0.060 nan 8.230 nan 0.000 0.451 346 I N 0.221 120.815 120.570 0.039 0.000 2.307 346 I HA 0.081 4.251 4.170 0.000 0.000 0.289 346 I C 1.083 177.203 176.117 0.004 0.000 1.021 346 I CA -0.051 61.266 61.300 0.027 0.000 1.224 346 I CB 1.580 39.589 38.000 0.014 0.000 1.376 346 I HN 0.016 nan 8.210 nan 0.000 0.470 347 T N 0.131 114.692 114.554 0.012 0.000 2.971 347 T HA 0.264 4.614 4.350 0.000 0.000 0.252 347 T C 0.265 174.757 174.700 -0.346 0.000 1.022 347 T CA 0.108 62.143 62.100 -0.109 0.000 0.980 347 T CB 0.031 68.887 68.868 -0.019 0.000 1.044 347 T HN 0.518 nan 8.240 nan 0.000 0.501 348 H N -0.373 118.687 119.070 -0.016 0.000 2.974 348 H HA 0.714 5.270 4.556 0.000 0.000 0.366 348 H C -1.547 173.764 175.328 -0.028 0.000 1.155 348 H CA -0.727 55.307 56.048 -0.023 0.000 1.186 348 H CB 2.204 31.946 29.762 -0.033 0.000 1.799 348 H HN 0.046 nan 8.280 nan 0.000 0.541 349 V N 4.137 124.102 119.914 0.086 0.000 2.588 349 V HA 0.539 4.659 4.120 0.000 0.000 0.304 349 V C -0.617 175.491 176.094 0.024 0.000 1.042 349 V CA -0.583 61.737 62.300 0.033 0.000 0.877 349 V CB 1.750 33.580 31.823 0.013 0.000 0.996 349 V HN 0.523 nan 8.190 nan 0.000 0.425 350 L N 5.042 126.261 121.223 -0.008 0.000 2.469 350 L HA 0.599 4.939 4.340 0.000 0.000 0.256 350 L C -2.714 174.122 176.870 -0.057 0.000 1.006 350 L CA -1.902 52.920 54.840 -0.031 0.000 0.832 350 L CB 3.599 45.629 42.059 -0.049 0.000 1.421 350 L HN 0.401 nan 8.230 nan 0.000 0.410 351 P HA 0.039 nan 4.420 nan 0.000 0.275 351 P C 0.518 177.748 177.300 -0.116 0.000 1.227 351 P CA -0.229 62.830 63.100 -0.068 0.000 0.781 351 P CB 0.642 32.317 31.700 -0.042 0.000 0.906 352 F N 3.263 122.986 119.950 -0.378 0.000 2.147 352 F HA -0.245 4.282 4.527 0.000 0.000 0.301 352 F C 1.531 177.143 175.800 -0.313 0.000 1.084 352 F CA 1.955 59.643 58.000 -0.519 0.000 1.268 352 F CB -0.681 37.796 39.000 -0.872 0.000 1.009 352 F HN 0.263 nan 8.300 nan 0.000 0.486 353 E N 0.290 120.258 120.200 -0.388 0.000 2.265 353 E HA -0.149 4.201 4.350 0.000 0.000 0.196 353 E C 1.335 177.738 176.600 -0.329 0.000 0.996 353 E CA 1.181 57.345 56.400 -0.394 0.000 0.832 353 E CB -0.321 29.277 29.700 -0.169 0.000 0.756 353 E HN 0.418 nan 8.360 nan 0.000 0.491 354 K N 0.365 120.609 120.400 -0.259 0.000 2.577 354 K HA 0.211 4.531 4.320 0.000 0.000 0.210 354 K C 1.346 177.823 176.600 -0.205 0.000 1.048 354 K CA -0.158 56.017 56.287 -0.187 0.000 1.188 354 K CB 0.115 32.544 32.500 -0.117 0.000 0.910 354 K HN 0.149 nan 8.250 nan 0.000 0.483 355 I N 1.289 121.663 120.570 -0.328 0.000 2.185 355 I HA -0.410 3.760 4.170 0.000 0.000 0.246 355 I C 1.457 177.527 176.117 -0.079 0.000 1.088 355 I CA 1.607 62.715 61.300 -0.320 0.000 1.347 355 I CB 0.098 37.724 38.000 -0.625 0.000 1.041 355 I HN 0.325 nan 8.210 nan 0.000 0.415 356 N N 0.625 119.288 118.700 -0.061 0.000 2.223 356 N HA -0.259 4.481 4.740 0.000 0.000 0.185 356 N C 1.740 177.292 175.510 0.070 0.000 1.016 356 N CA 1.601 54.683 53.050 0.054 0.000 0.863 356 N CB -0.329 38.167 38.487 0.015 0.000 0.983 356 N HN 0.595 nan 8.380 nan 0.000 0.429 357 E N 0.345 120.543 120.200 -0.003 0.000 2.152 357 E HA -0.066 4.284 4.350 0.000 0.000 0.192 357 E C 1.885 178.465 176.600 -0.034 0.000 0.983 357 E CA 0.861 57.249 56.400 -0.020 0.000 0.818 357 E CB -0.129 29.542 29.700 -0.048 0.000 0.758 357 E HN 0.319 nan 8.360 nan 0.000 0.467 358 G N -0.078 108.695 108.800 -0.045 0.000 2.422 358 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 358 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 358 G C 1.134 175.952 174.900 -0.137 0.000 1.140 358 G CA 0.322 45.347 45.100 -0.126 0.000 0.775 358 G HN 0.219 nan 8.290 nan 0.000 0.545 359 F N 1.366 121.270 119.950 -0.077 0.000 2.259 359 F HA 0.087 4.614 4.527 0.000 0.000 0.298 359 F C 2.259 178.047 175.800 -0.020 0.000 1.088 359 F CA 0.910 58.905 58.000 -0.008 0.000 1.358 359 F CB 0.051 39.103 39.000 0.087 0.000 1.040 359 F HN 0.047 nan 8.300 nan 0.000 0.505 360 D N 0.232 120.708 120.400 0.126 0.000 2.178 360 D HA -0.128 4.512 4.640 0.000 0.000 0.201 360 D C 2.407 178.694 176.300 -0.023 0.000 0.980 360 D CA 1.065 55.093 54.000 0.047 0.000 0.842 360 D CB -0.417 40.394 40.800 0.019 0.000 0.948 360 D HN 0.251 nan 8.370 nan 0.000 0.472 361 L N 0.012 121.180 121.223 -0.093 0.000 2.093 361 L HA -0.123 4.217 4.340 0.000 0.000 0.208 361 L C 2.341 179.133 176.870 -0.130 0.000 1.085 361 L CA 0.357 55.089 54.840 -0.180 0.000 0.755 361 L CB -0.266 41.558 42.059 -0.391 0.000 0.904 361 L HN 0.060 nan 8.230 nan 0.000 0.435 362 L N 0.090 121.243 121.223 -0.117 0.000 1.994 362 L HA -0.181 4.159 4.340 0.000 0.000 0.208 362 L C 2.715 179.573 176.870 -0.020 0.000 1.071 362 L CA 1.753 56.542 54.840 -0.086 0.000 0.745 362 L CB -0.411 41.567 42.059 -0.135 0.000 0.892 362 L HN 0.074 nan 8.230 nan 0.000 0.431 363 R N -0.680 119.832 120.500 0.019 0.000 2.148 363 R HA -0.081 4.259 4.340 0.000 0.000 0.227 363 R C 2.272 178.586 176.300 0.023 0.000 1.103 363 R CA 1.295 57.421 56.100 0.043 0.000 0.983 363 R CB -0.573 29.770 30.300 0.072 0.000 0.874 363 R HN 0.633 nan 8.270 nan 0.000 0.451 364 S N -0.703 115.000 115.700 0.005 0.000 2.522 364 S HA 0.073 4.543 4.470 0.000 0.000 0.227 364 S C 1.512 176.110 174.600 -0.003 0.000 0.986 364 S CA 0.522 58.722 58.200 -0.000 0.000 0.929 364 S CB 0.445 63.637 63.200 -0.013 0.000 0.769 364 S HN 0.511 nan 8.310 nan 0.000 0.529 365 G N 1.010 109.807 108.800 -0.005 0.000 2.176 365 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 365 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 365 G C 0.509 175.408 174.900 -0.002 0.000 0.979 365 G CA 0.411 45.509 45.100 -0.003 0.000 0.641 365 G HN 0.590 nan 8.290 nan 0.000 0.530 366 E N 0.239 120.432 120.200 -0.011 0.000 2.216 366 E HA 0.171 4.521 4.350 0.000 0.000 0.192 366 E C 1.684 178.323 176.600 0.064 0.000 0.988 366 E CA 0.942 57.352 56.400 0.017 0.000 0.834 366 E CB 0.101 29.805 29.700 0.006 0.000 0.772 366 E HN 0.718 nan 8.360 nan 0.000 0.479 367 S N -0.910 114.796 115.700 0.010 0.000 2.759 367 S HA 0.414 4.884 4.470 0.000 0.000 0.310 367 S C 0.456 175.094 174.600 0.063 0.000 1.123 367 S CA -0.927 57.327 58.200 0.090 0.000 0.959 367 S CB 1.523 64.680 63.200 -0.071 0.000 1.172 367 S HN -0.130 nan 8.310 nan 0.000 0.539 368 I N -0.176 120.451 120.570 0.096 0.000 4.791 368 I HA 0.412 4.582 4.170 0.000 0.000 0.235 368 I C 0.387 176.531 176.117 0.045 0.000 1.007 368 I CA 0.211 61.549 61.300 0.064 0.000 1.764 368 I CB -0.558 37.486 38.000 0.072 0.000 1.526 368 I HN 0.519 nan 8.210 nan 0.000 0.462 369 R N 1.230 121.765 120.500 0.058 0.000 2.387 369 R HA 0.449 4.789 4.340 0.000 0.000 0.314 369 R C -0.938 175.389 176.300 0.046 0.000 0.958 369 R CA -0.245 55.873 56.100 0.031 0.000 0.846 369 R CB 1.338 31.659 30.300 0.035 0.000 1.147 369 R HN 0.202 nan 8.270 nan 0.000 0.447 370 T N 4.369 118.922 114.554 -0.002 0.000 2.749 370 T HA 0.416 4.766 4.350 0.000 0.000 0.287 370 T C 0.313 175.004 174.700 -0.015 0.000 0.970 370 T CA -0.442 61.658 62.100 0.001 0.000 0.980 370 T CB 0.651 69.469 68.868 -0.083 0.000 0.924 370 T HN 0.188 nan 8.240 nan 0.000 0.456 371 I N 4.628 125.202 120.570 0.007 0.000 2.321 371 I HA 0.346 4.516 4.170 0.000 0.000 0.291 371 I C 0.071 176.180 176.117 -0.012 0.000 0.998 371 I CA -0.854 60.451 61.300 0.008 0.000 1.227 371 I CB 0.992 39.002 38.000 0.016 0.000 1.368 371 I HN 0.477 nan 8.210 nan 0.000 0.466 372 L N 6.391 127.601 121.223 -0.022 0.000 2.275 372 L HA 0.399 4.739 4.340 0.000 0.000 0.288 372 L C 0.452 177.249 176.870 -0.121 0.000 1.046 372 L CA -0.435 54.351 54.840 -0.090 0.000 0.805 372 L CB 1.502 43.490 42.059 -0.119 0.000 1.193 372 L HN 0.659 nan 8.230 nan 0.000 0.426 373 T N -0.640 113.836 114.554 -0.129 0.000 2.859 373 T HA 0.591 4.941 4.350 0.000 0.000 0.281 373 T C -0.195 174.399 174.700 -0.178 0.000 1.005 373 T CA -0.602 61.462 62.100 -0.060 0.000 1.025 373 T CB 1.277 70.151 68.868 0.010 0.000 0.977 373 T HN 0.080 nan 8.240 nan 0.000 0.458 374 F N 0.000 119.947 119.950 -0.005 0.000 2.286 374 F HA 0.000 4.527 4.527 0.000 0.000 0.279 374 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 374 F CB 0.000 38.901 39.000 -0.165 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574