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 2jhg_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 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 T N 1.229 115.760 114.554 -0.040 0.000 2.971 2 T HA 0.548 5.036 4.350 0.230 0.000 0.252 2 T C 0.965 175.623 174.700 -0.069 0.000 1.022 2 T CA 0.521 62.576 62.100 -0.074 0.000 0.980 2 T CB 0.035 68.823 68.868 -0.133 0.000 1.044 2 T HN 1.356 nan 8.240 nan 0.000 0.501 3 A N 1.092 123.885 122.820 -0.045 0.000 2.546 3 A HA 0.510 4.969 4.320 0.230 0.000 0.243 3 A C 1.775 179.334 177.584 -0.041 0.000 1.063 3 A CA 0.444 52.458 52.037 -0.039 0.000 0.757 3 A CB -1.153 17.832 19.000 -0.025 0.000 0.991 3 A HN 1.521 nan 8.150 nan 0.000 0.503 4 G N 1.911 110.684 108.800 -0.044 0.000 2.179 4 G HA2 -0.245 3.853 3.960 0.230 0.000 0.260 4 G HA3 -0.245 3.853 3.960 0.230 0.000 0.260 4 G C 0.221 175.095 174.900 -0.043 0.000 0.977 4 G CA 0.932 46.008 45.100 -0.041 0.000 0.641 4 G HN 0.896 nan 8.290 nan 0.000 0.533 5 K N -0.007 120.361 120.400 -0.053 0.000 2.208 5 K HA 0.659 5.117 4.320 0.230 0.000 0.247 5 K C 0.288 176.847 176.600 -0.068 0.000 0.953 5 K CA -1.024 55.231 56.287 -0.053 0.000 0.837 5 K CB 2.681 35.150 32.500 -0.052 0.000 1.131 5 K HN 0.010 nan 8.250 nan 0.000 0.431 6 V N 3.093 122.974 119.914 -0.055 0.000 2.599 6 V HA 0.032 4.291 4.120 0.230 0.000 0.300 6 V C 0.363 176.410 176.094 -0.079 0.000 1.034 6 V CA 0.205 62.472 62.300 -0.056 0.000 1.115 6 V CB -0.002 31.805 31.823 -0.027 0.000 0.934 6 V HN 0.551 nan 8.190 nan 0.000 0.485 7 I N 5.579 126.081 120.570 -0.113 0.000 2.359 7 I HA 0.357 4.665 4.170 0.230 0.000 0.294 7 I C 0.246 176.326 176.117 -0.062 0.000 0.987 7 I CA -0.498 60.705 61.300 -0.162 0.000 1.225 7 I CB 1.224 38.988 38.000 -0.394 0.000 1.366 7 I HN 0.556 nan 8.210 nan 0.000 0.466 8 K N 6.229 126.612 120.400 -0.027 0.000 2.211 8 K HA 0.592 5.051 4.320 0.230 0.000 0.275 8 K C -0.791 175.847 176.600 0.063 0.000 1.024 8 K CA -0.516 55.790 56.287 0.032 0.000 0.887 8 K CB 1.449 33.971 32.500 0.036 0.000 1.084 8 K HN 0.777 nan 8.250 nan 0.000 0.463 9 C N -0.192 119.177 119.300 0.115 0.000 3.332 9 C HA 0.524 5.123 4.460 0.230 0.000 0.329 9 C C -1.094 174.003 174.990 0.178 0.000 1.434 9 C CA -1.286 57.835 59.018 0.172 0.000 1.314 9 C CB 1.050 28.958 27.740 0.281 0.000 1.664 9 C HN 0.885 nan 8.230 nan 0.000 0.457 10 K N 0.960 121.486 120.400 0.211 0.000 2.143 10 K HA 0.738 5.196 4.320 0.230 0.000 0.272 10 K C -0.229 176.553 176.600 0.304 0.000 1.001 10 K CA 0.214 56.649 56.287 0.246 0.000 0.915 10 K CB 1.242 33.927 32.500 0.307 0.000 1.047 10 K HN 1.183 nan 8.250 nan 0.000 0.458 11 A N 2.003 124.997 122.820 0.291 0.000 2.569 11 A HA 0.757 5.216 4.320 0.230 0.000 0.290 11 A C -1.641 176.112 177.584 0.281 0.000 1.136 11 A CA -0.825 51.407 52.037 0.325 0.000 0.710 11 A CB 1.676 20.722 19.000 0.077 0.000 1.303 11 A HN 0.696 nan 8.150 nan 0.000 0.413 12 A N 0.687 123.684 122.820 0.294 0.000 2.273 12 A HA 0.594 5.052 4.320 0.230 0.000 0.320 12 A C -0.576 177.081 177.584 0.122 0.000 1.358 12 A CA -0.337 51.766 52.037 0.109 0.000 0.910 12 A CB -0.114 18.812 19.000 -0.124 0.000 1.159 12 A HN 1.089 nan 8.150 nan 0.000 0.526 13 V N 3.353 123.278 119.914 0.019 0.000 2.465 13 V HA 0.297 4.555 4.120 0.230 0.000 0.279 13 V C -0.167 175.811 176.094 -0.193 0.000 1.045 13 V CA -0.429 61.740 62.300 -0.219 0.000 0.938 13 V CB 1.343 32.828 31.823 -0.564 0.000 0.986 13 V HN 0.759 nan 8.190 nan 0.000 0.467 14 L N 4.711 125.800 121.223 -0.224 0.000 2.277 14 L HA 0.427 4.905 4.340 0.230 0.000 0.284 14 L C 0.041 176.758 176.870 -0.254 0.000 1.028 14 L CA 0.239 54.933 54.840 -0.242 0.000 0.835 14 L CB 0.839 42.745 42.059 -0.254 0.000 1.215 14 L HN 0.727 nan 8.230 nan 0.000 0.425 15 W N 2.792 124.050 121.300 -0.071 0.000 2.476 15 W HA 0.099 4.897 4.660 0.231 0.000 0.281 15 W C 0.454 176.946 176.519 -0.046 0.000 1.230 15 W CA 0.201 57.523 57.345 -0.038 0.000 1.287 15 W CB 0.340 29.779 29.460 -0.034 0.000 1.108 15 W HN 0.511 nan 8.180 nan 0.000 0.567 16 E N -1.304 118.972 120.200 0.126 0.000 2.437 16 E HA 0.250 4.738 4.350 0.230 0.000 0.280 16 E C -1.084 175.493 176.600 -0.038 0.000 1.044 16 E CA -1.048 55.381 56.400 0.048 0.000 0.826 16 E CB 1.075 30.811 29.700 0.060 0.000 1.358 16 E HN -0.120 nan 8.360 nan 0.000 0.459 17 E N 0.746 120.921 120.200 -0.042 0.000 2.422 17 E HA 0.026 4.514 4.350 0.230 0.000 0.260 17 E C -0.617 175.934 176.600 -0.082 0.000 1.108 17 E CA 0.052 56.408 56.400 -0.072 0.000 0.943 17 E CB 0.324 29.997 29.700 -0.043 0.000 0.961 17 E HN 0.447 nan 8.360 nan 0.000 0.443 18 K N 0.363 120.699 120.400 -0.106 0.000 3.117 18 K HA -0.172 4.286 4.320 0.230 0.000 0.269 18 K C -0.717 175.820 176.600 -0.104 0.000 1.098 18 K CA 0.680 56.913 56.287 -0.090 0.000 0.785 18 K CB -0.744 31.726 32.500 -0.050 0.000 1.242 18 K HN 0.286 nan 8.250 nan 0.000 0.491 19 K N -0.122 120.182 120.400 -0.161 0.000 2.385 19 K HA 0.459 4.918 4.320 0.230 0.000 0.248 19 K C -2.619 173.824 176.600 -0.261 0.000 0.955 19 K CA -2.259 53.936 56.287 -0.153 0.000 0.816 19 K CB 1.427 33.867 32.500 -0.099 0.000 1.250 19 K HN -0.238 nan 8.250 nan 0.000 0.434 20 P HA 0.088 nan 4.420 nan 0.000 0.268 20 P C -0.370 176.765 177.300 -0.275 0.000 1.208 20 P CA -0.052 62.923 63.100 -0.209 0.000 0.777 20 P CB 0.191 31.843 31.700 -0.080 0.000 0.875 21 F N -0.084 119.751 119.950 -0.192 0.000 2.553 21 F HA 0.135 4.799 4.527 0.229 0.000 0.356 21 F C 1.534 177.279 175.800 -0.092 0.000 1.142 21 F CA 0.622 58.517 58.000 -0.175 0.000 1.322 21 F CB 0.201 39.032 39.000 -0.281 0.000 1.126 21 F HN 0.101 nan 8.300 nan 0.000 0.599 22 S N 4.089 119.879 115.700 0.151 0.000 2.448 22 S HA 0.545 5.153 4.470 0.230 0.000 0.320 22 S C -0.526 174.144 174.600 0.116 0.000 1.071 22 S CA -0.680 57.615 58.200 0.158 0.000 1.113 22 S CB -0.305 63.097 63.200 0.338 0.000 0.972 22 S HN 0.444 nan 8.310 nan 0.000 0.465 23 I N 6.019 126.618 120.570 0.048 0.000 2.322 23 I HA 0.386 4.694 4.170 0.230 0.000 0.292 23 I C 0.399 176.561 176.117 0.075 0.000 1.060 23 I CA 0.102 61.411 61.300 0.016 0.000 1.309 23 I CB 0.331 38.273 38.000 -0.097 0.000 1.415 23 I HN 0.713 nan 8.210 nan 0.000 0.492 24 E N 4.148 124.417 120.200 0.116 0.000 2.439 24 E HA 0.348 4.836 4.350 0.230 0.000 0.279 24 E C -1.296 175.385 176.600 0.136 0.000 1.077 24 E CA -1.090 55.388 56.400 0.128 0.000 0.849 24 E CB 1.029 30.825 29.700 0.160 0.000 1.408 24 E HN 0.417 nan 8.360 nan 0.000 0.457 25 E N 1.012 121.288 120.200 0.126 0.000 2.344 25 E HA 0.306 4.794 4.350 0.230 0.000 0.270 25 E C -0.414 176.260 176.600 0.122 0.000 1.021 25 E CA -0.576 55.896 56.400 0.121 0.000 0.887 25 E CB 1.152 30.913 29.700 0.102 0.000 0.997 25 E HN 0.443 nan 8.360 nan 0.000 0.429 26 V N 0.728 120.713 119.914 0.118 0.000 3.074 26 V HA 0.568 4.827 4.120 0.230 0.000 0.314 26 V C -0.652 175.518 176.094 0.126 0.000 1.117 26 V CA -0.941 61.429 62.300 0.117 0.000 1.014 26 V CB 1.912 33.787 31.823 0.086 0.000 1.057 26 V HN 0.704 nan 8.190 nan 0.000 0.438 27 E N 0.924 121.204 120.200 0.134 0.000 2.151 27 E HA 0.645 5.133 4.350 0.230 0.000 0.275 27 E C -1.455 175.229 176.600 0.139 0.000 0.936 27 E CA -0.676 55.788 56.400 0.106 0.000 0.777 27 E CB 2.219 31.965 29.700 0.077 0.000 1.108 27 E HN 0.645 nan 8.360 nan 0.000 0.401 28 V N 2.903 122.869 119.914 0.087 0.000 2.350 28 V HA 0.403 4.661 4.120 0.230 0.000 0.285 28 V C 0.276 176.343 176.094 -0.045 0.000 1.014 28 V CA -0.792 61.531 62.300 0.038 0.000 0.831 28 V CB 1.162 33.032 31.823 0.079 0.000 1.000 28 V HN 0.801 nan 8.190 nan 0.000 0.433 29 A N 8.376 131.153 122.820 -0.072 0.000 2.406 29 A HA 0.636 5.094 4.320 0.230 0.000 0.243 29 A C -2.096 175.441 177.584 -0.078 0.000 1.082 29 A CA -0.952 51.046 52.037 -0.066 0.000 0.786 29 A CB -0.137 18.826 19.000 -0.062 0.000 1.029 29 A HN 0.635 nan 8.150 nan 0.000 0.495 30 P HA 0.240 nan 4.420 nan 0.000 0.272 30 P C -2.718 174.547 177.300 -0.059 0.000 1.230 30 P CA -1.355 61.707 63.100 -0.063 0.000 0.788 30 P CB -0.327 31.340 31.700 -0.054 0.000 0.949 31 P HA 0.158 nan 4.420 nan 0.000 0.276 31 P C -0.107 177.162 177.300 -0.052 0.000 1.230 31 P CA 0.179 63.249 63.100 -0.051 0.000 0.776 31 P CB 0.910 32.586 31.700 -0.041 0.000 0.888 32 K N 1.508 121.878 120.400 -0.050 0.000 2.440 32 K HA 0.512 4.970 4.320 0.230 0.000 0.252 32 K C 0.517 177.082 176.600 -0.058 0.000 1.044 32 K CA -0.766 55.492 56.287 -0.047 0.000 0.962 32 K CB 0.219 32.697 32.500 -0.037 0.000 1.269 32 K HN 0.481 nan 8.250 nan 0.000 0.505 33 A N 1.438 124.222 122.820 -0.061 0.000 2.546 33 A HA -0.028 4.430 4.320 0.230 0.000 0.243 33 A C -0.086 177.466 177.584 -0.053 0.000 1.063 33 A CA 0.342 52.303 52.037 -0.126 0.000 0.757 33 A CB -0.545 18.416 19.000 -0.065 0.000 0.991 33 A HN 0.881 nan 8.150 nan 0.000 0.503 34 H N -0.136 118.918 119.070 -0.027 0.000 2.862 34 H HA -0.130 4.564 4.556 0.231 0.000 0.290 34 H C -0.044 175.264 175.328 -0.032 0.000 1.211 34 H CA 1.577 57.608 56.048 -0.028 0.000 1.140 34 H CB -1.540 28.205 29.762 -0.029 0.000 1.341 34 H HN 0.902 nan 8.280 nan 0.000 0.392 35 E N -0.196 120.011 120.200 0.012 0.000 2.320 35 E HA 0.711 5.199 4.350 0.230 0.000 0.264 35 E C -0.288 176.304 176.600 -0.013 0.000 0.923 35 E CA -1.062 55.337 56.400 -0.003 0.000 0.796 35 E CB 2.952 32.638 29.700 -0.024 0.000 1.262 35 E HN -0.022 nan 8.360 nan 0.000 0.428 36 V N 1.555 121.465 119.914 -0.007 0.000 2.623 36 V HA 0.366 4.624 4.120 0.230 0.000 0.304 36 V C -0.659 175.438 176.094 0.005 0.000 1.054 36 V CA -0.772 61.527 62.300 -0.002 0.000 0.882 36 V CB 1.792 33.617 31.823 0.004 0.000 1.002 36 V HN 0.538 nan 8.190 nan 0.000 0.424 37 R N 4.504 125.011 120.500 0.012 0.000 2.294 37 R HA 0.752 5.231 4.340 0.230 0.000 0.319 37 R C -1.232 175.109 176.300 0.069 0.000 0.984 37 R CA -0.387 55.737 56.100 0.040 0.000 0.861 37 R CB 0.951 31.268 30.300 0.029 0.000 1.104 37 R HN 0.724 nan 8.270 nan 0.000 0.451 38 I N 3.806 124.421 120.570 0.075 0.000 2.433 38 I HA 0.277 4.586 4.170 0.230 0.000 0.292 38 I C -0.262 175.818 176.117 -0.061 0.000 1.001 38 I CA -0.858 60.449 61.300 0.011 0.000 1.119 38 I CB 2.023 40.006 38.000 -0.028 0.000 1.289 38 I HN 0.460 nan 8.210 nan 0.000 0.438 39 K N 7.079 127.367 120.400 -0.187 0.000 2.285 39 K HA 0.350 4.808 4.320 0.230 0.000 0.286 39 K C -0.462 175.840 176.600 -0.497 0.000 1.072 39 K CA -0.704 55.224 56.287 -0.598 0.000 0.913 39 K CB 0.614 32.819 32.500 -0.491 0.000 1.067 39 K HN 0.458 nan 8.250 nan 0.000 0.479 40 M N 3.938 123.117 119.600 -0.702 0.000 2.245 40 M HA 0.012 4.630 4.480 0.230 0.000 0.344 40 M C 0.799 176.752 176.300 -0.578 0.000 1.170 40 M CA 0.136 54.992 55.300 -0.740 0.000 1.135 40 M CB 0.974 32.858 32.600 -1.193 0.000 1.574 40 M HN 0.443 nan 8.290 nan 0.000 0.452 41 V N 1.230 121.021 119.914 -0.204 0.000 3.013 41 V HA 0.443 4.701 4.120 0.230 0.000 0.238 41 V C 0.475 176.725 176.094 0.260 0.000 1.161 41 V CA 0.824 63.145 62.300 0.034 0.000 1.170 41 V CB 0.713 32.533 31.823 -0.004 0.000 0.917 41 V HN 0.927 nan 8.190 nan 0.000 0.478 42 A N -0.942 122.016 122.820 0.230 0.000 2.574 42 A HA 0.735 5.193 4.320 0.230 0.000 0.297 42 A C -0.752 176.976 177.584 0.241 0.000 1.062 42 A CA -0.136 52.042 52.037 0.235 0.000 0.686 42 A CB 2.073 21.135 19.000 0.104 0.000 1.285 42 A HN 0.022 nan 8.150 nan 0.000 0.403 43 T N 0.397 115.101 114.554 0.249 0.000 2.952 43 T HA 0.643 5.132 4.350 0.230 0.000 0.305 43 T C 0.144 174.941 174.700 0.161 0.000 1.064 43 T CA 0.348 62.591 62.100 0.239 0.000 1.008 43 T CB 1.199 70.317 68.868 0.418 0.000 1.078 43 T HN 1.653 nan 8.240 nan 0.000 0.459 44 G N 2.898 111.758 108.800 0.101 0.000 2.476 44 G HA2 0.623 4.721 3.960 0.230 0.000 0.286 44 G HA3 0.623 4.721 3.960 0.230 0.000 0.286 44 G C -0.396 174.543 174.900 0.065 0.000 1.177 44 G CA -0.693 44.435 45.100 0.046 0.000 0.870 44 G HN 0.834 nan 8.290 nan 0.000 0.528 45 I N 1.115 121.663 120.570 -0.037 0.000 2.291 45 I HA 0.175 4.483 4.170 0.230 0.000 0.290 45 I C 0.358 176.393 176.117 -0.137 0.000 1.050 45 I CA -0.393 60.818 61.300 -0.148 0.000 1.245 45 I CB 0.838 38.541 38.000 -0.494 0.000 1.405 45 I HN 0.332 nan 8.210 nan 0.000 0.478 46 C N 6.310 125.586 119.300 -0.040 0.000 2.370 46 C HA 0.339 4.938 4.460 0.230 0.000 0.354 46 C C 2.050 177.047 174.990 0.011 0.000 1.218 46 C CA -0.609 58.413 59.018 0.007 0.000 2.154 46 C CB 1.178 28.959 27.740 0.068 0.000 2.391 46 C HN 0.947 nan 8.230 nan 0.000 0.540 47 R N 2.409 122.879 120.500 -0.051 0.000 2.139 47 R HA -0.079 4.399 4.340 0.230 0.000 0.243 47 R C 2.090 178.198 176.300 -0.320 0.000 1.145 47 R CA 2.443 58.440 56.100 -0.172 0.000 0.976 47 R CB -0.613 29.570 30.300 -0.195 0.000 0.866 47 R HN 0.843 nan 8.270 nan 0.000 0.449 48 S N 0.685 116.311 115.700 -0.123 0.000 2.399 48 S HA -0.112 4.497 4.470 0.230 0.000 0.231 48 S C 1.147 175.836 174.600 0.149 0.000 1.022 48 S CA 1.350 59.536 58.200 -0.023 0.000 0.983 48 S CB -0.260 62.960 63.200 0.033 0.000 0.803 48 S HN 0.456 nan 8.310 nan 0.000 0.480 49 D N 1.194 121.774 120.400 0.299 0.000 2.144 49 D HA -0.118 4.660 4.640 0.230 0.000 0.200 49 D C 1.615 178.172 176.300 0.428 0.000 0.978 49 D CA 1.137 55.360 54.000 0.373 0.000 0.833 49 D CB -0.384 40.808 40.800 0.652 0.000 0.961 49 D HN 0.390 nan 8.370 nan 0.000 0.470 50 D N -0.060 120.623 120.400 0.471 0.000 2.178 50 D HA -0.172 4.606 4.640 0.230 0.000 0.201 50 D C 1.827 178.271 176.300 0.240 0.000 0.980 50 D CA 0.973 55.216 54.000 0.405 0.000 0.842 50 D CB 0.090 41.097 40.800 0.345 0.000 0.948 50 D HN 0.123 nan 8.370 nan 0.000 0.472 51 H N -0.588 118.572 119.070 0.150 0.000 2.421 51 H HA -0.042 4.652 4.556 0.229 0.000 0.298 51 H C 2.257 177.604 175.328 0.033 0.000 1.087 51 H CA 0.859 56.956 56.048 0.081 0.000 1.330 51 H CB -0.479 29.329 29.762 0.077 0.000 1.388 51 H HN 0.138 nan 8.280 nan 0.000 0.526 52 V N 0.204 120.190 119.914 0.121 0.000 2.307 52 V HA -0.193 4.065 4.120 0.230 0.000 0.245 52 V C 2.678 178.745 176.094 -0.045 0.000 1.045 52 V CA 1.325 63.611 62.300 -0.023 0.000 1.024 52 V CB -0.655 31.037 31.823 -0.217 0.000 0.651 52 V HN 0.206 nan 8.190 nan 0.000 0.449 53 V N 1.054 120.937 119.914 -0.053 0.000 2.343 53 V HA -0.216 4.043 4.120 0.230 0.000 0.247 53 V C 2.540 178.598 176.094 -0.060 0.000 1.051 53 V CA 2.333 64.550 62.300 -0.138 0.000 1.036 53 V CB -0.860 30.837 31.823 -0.211 0.000 0.654 53 V HN 0.753 nan 8.190 nan 0.000 0.451 54 S N -0.281 115.431 115.700 0.019 0.000 2.562 54 S HA 0.236 4.845 4.470 0.230 0.000 0.221 54 S C 1.688 176.297 174.600 0.015 0.000 0.975 54 S CA 0.778 58.996 58.200 0.030 0.000 0.918 54 S CB 0.416 63.669 63.200 0.087 0.000 0.772 54 S HN 1.231 nan 8.310 nan 0.000 0.531 55 G N 0.426 109.232 108.800 0.010 0.000 2.162 55 G HA2 -0.311 3.788 3.960 0.230 0.000 0.260 55 G HA3 -0.311 3.788 3.960 0.230 0.000 0.260 55 G C 0.741 175.637 174.900 -0.007 0.000 0.976 55 G CA 0.650 45.749 45.100 -0.001 0.000 0.655 55 G HN 0.501 nan 8.290 nan 0.000 0.533 56 T N -0.632 113.916 114.554 -0.010 0.000 2.708 56 T HA 0.047 4.536 4.350 0.230 0.000 0.266 56 T C 0.982 175.636 174.700 -0.077 0.000 1.037 56 T CA 1.548 63.591 62.100 -0.096 0.000 1.146 56 T CB 0.022 68.737 68.868 -0.256 0.000 0.865 56 T HN 0.562 nan 8.240 nan 0.000 0.435 57 L N 2.286 123.514 121.223 0.009 0.000 2.298 57 L HA 0.512 4.990 4.340 0.230 0.000 0.284 57 L C -0.851 176.053 176.870 0.057 0.000 1.013 57 L CA -0.663 54.209 54.840 0.054 0.000 0.824 57 L CB 1.230 43.381 42.059 0.153 0.000 1.221 57 L HN -0.153 nan 8.230 nan 0.000 0.418 58 V N 4.749 124.688 119.914 0.042 0.000 2.461 58 V HA 0.570 4.828 4.120 0.230 0.000 0.275 58 V C 0.411 176.540 176.094 0.058 0.000 1.047 58 V CA -0.014 62.305 62.300 0.032 0.000 0.955 58 V CB 1.050 32.881 31.823 0.014 0.000 0.988 58 V HN 0.908 nan 8.190 nan 0.000 0.471 59 T N 6.186 120.767 114.554 0.045 0.000 2.889 59 T HA 0.487 4.975 4.350 0.230 0.000 0.315 59 T C -2.970 171.708 174.700 -0.036 0.000 1.291 59 T CA -1.390 60.743 62.100 0.054 0.000 1.028 59 T CB 2.266 71.258 68.868 0.206 0.000 1.235 59 T HN 0.382 nan 8.240 nan 0.000 0.491 60 P HA 0.361 nan 4.420 nan 0.000 0.268 60 P C -1.138 176.052 177.300 -0.183 0.000 1.204 60 P CA -0.290 62.619 63.100 -0.319 0.000 0.768 60 P CB 0.364 31.537 31.700 -0.879 0.000 0.842 61 L N 6.086 127.296 121.223 -0.022 0.000 2.330 61 L HA 0.598 5.076 4.340 0.230 0.000 0.271 61 L C -2.076 174.914 176.870 0.201 0.000 1.013 61 L CA -2.073 52.813 54.840 0.076 0.000 0.816 61 L CB 1.188 43.267 42.059 0.033 0.000 1.287 61 L HN 0.309 nan 8.230 nan 0.000 0.435 62 P HA 0.219 nan 4.420 nan 0.000 0.274 62 P C -1.250 176.048 177.300 -0.005 0.000 1.237 62 P CA -0.149 62.949 63.100 -0.004 0.000 0.793 62 P CB 1.704 33.300 31.700 -0.173 0.000 0.977 63 V N 2.318 122.160 119.914 -0.119 0.000 3.087 63 V HA 0.403 4.661 4.120 0.230 0.000 0.306 63 V C -0.792 175.213 176.094 -0.149 0.000 1.187 63 V CA -1.078 61.188 62.300 -0.056 0.000 0.999 63 V CB 2.219 34.043 31.823 0.001 0.000 1.049 63 V HN 0.322 nan 8.190 nan 0.000 0.431 64 I N 5.573 126.038 120.570 -0.174 0.000 2.287 64 I HA 0.565 4.873 4.170 0.230 0.000 0.290 64 I C 0.784 176.872 176.117 -0.047 0.000 1.069 64 I CA -0.002 61.186 61.300 -0.185 0.000 1.237 64 I CB 1.208 38.887 38.000 -0.536 0.000 1.418 64 I HN 0.800 nan 8.210 nan 0.000 0.481 65 A N 4.928 127.736 122.820 -0.020 0.000 2.336 65 A HA 0.860 5.318 4.320 0.230 0.000 0.278 65 A C 0.602 177.847 177.584 -0.564 0.000 1.371 65 A CA 0.159 52.064 52.037 -0.220 0.000 0.842 65 A CB -0.011 18.851 19.000 -0.231 0.000 1.363 65 A HN 0.984 nan 8.150 nan 0.000 0.517 66 G N -1.722 106.534 108.800 -0.906 0.000 3.209 66 G HA2 0.237 4.335 3.960 0.230 0.000 0.686 66 G HA3 0.237 4.335 3.960 0.230 0.000 0.686 66 G C -0.279 174.542 174.900 -0.132 0.000 1.065 66 G CA 0.363 44.725 45.100 -1.229 0.000 0.812 66 G HN 2.228 nan 8.290 nan 0.000 0.573 67 H N 0.109 119.106 119.070 -0.122 0.000 3.854 67 H HA 0.285 4.979 4.556 0.231 0.000 0.264 67 H C 0.192 175.561 175.328 0.067 0.000 1.170 67 H CA 0.493 56.545 56.048 0.008 0.000 1.167 67 H CB 0.738 30.472 29.762 -0.046 0.000 1.558 67 H HN 0.617 nan 8.280 nan 0.000 0.751 68 E N 1.597 121.586 120.200 -0.353 0.000 2.121 68 E HA 0.631 5.119 4.350 0.230 0.000 0.255 68 E C -1.154 175.436 176.600 -0.017 0.000 0.906 68 E CA -0.561 55.750 56.400 -0.149 0.000 0.745 68 E CB 0.763 30.312 29.700 -0.252 0.000 1.155 68 E HN 0.497 nan 8.360 nan 0.000 0.424 69 A N 2.629 125.469 122.820 0.034 0.000 2.599 69 A HA 0.892 5.350 4.320 0.230 0.000 0.290 69 A C -1.658 175.947 177.584 0.034 0.000 1.101 69 A CA -0.218 51.849 52.037 0.050 0.000 0.674 69 A CB 1.598 20.630 19.000 0.053 0.000 1.277 69 A HN 0.592 nan 8.150 nan 0.000 0.419 70 A N -0.767 122.067 122.820 0.024 0.000 2.549 70 A HA 0.972 5.431 4.320 0.230 0.000 0.297 70 A C -0.070 177.495 177.584 -0.032 0.000 1.061 70 A CA 0.110 52.148 52.037 0.001 0.000 0.690 70 A CB 1.458 20.461 19.000 0.006 0.000 1.287 70 A HN 2.549 nan 8.150 nan 0.000 0.402 71 G N -0.408 108.362 108.800 -0.050 0.000 2.731 71 G HA2 0.622 4.721 3.960 0.230 0.000 0.309 71 G HA3 0.622 4.721 3.960 0.230 0.000 0.309 71 G C -1.690 173.171 174.900 -0.065 0.000 1.273 71 G CA -0.506 44.538 45.100 -0.092 0.000 0.798 71 G HN 0.796 nan 8.290 nan 0.000 0.509 72 I N 0.551 121.072 120.570 -0.082 0.000 2.533 72 I HA 0.324 4.633 4.170 0.230 0.000 0.290 72 I C -0.169 175.928 176.117 -0.033 0.000 1.056 72 I CA -0.995 60.277 61.300 -0.046 0.000 1.057 72 I CB 2.393 40.367 38.000 -0.042 0.000 1.240 72 I HN 0.163 nan 8.210 nan 0.000 0.423 73 V N 5.977 125.884 119.914 -0.011 0.000 2.540 73 V HA -0.032 4.226 4.120 0.230 0.000 0.297 73 V C 1.317 177.426 176.094 0.026 0.000 1.024 73 V CA 0.366 62.670 62.300 0.007 0.000 1.105 73 V CB 0.798 32.624 31.823 0.005 0.000 0.938 73 V HN 0.861 nan 8.190 nan 0.000 0.482 74 E N 3.438 123.673 120.200 0.058 0.000 2.102 74 E HA 0.004 4.492 4.350 0.230 0.000 0.190 74 E C 0.662 177.286 176.600 0.040 0.000 0.971 74 E CA 1.087 57.537 56.400 0.084 0.000 0.821 74 E CB 0.726 30.543 29.700 0.195 0.000 0.777 74 E HN 0.851 nan 8.360 nan 0.000 0.460 75 S N -0.250 115.465 115.700 0.025 0.000 2.567 75 S HA 0.553 5.161 4.470 0.230 0.000 0.270 75 S C -0.471 174.126 174.600 -0.006 0.000 1.152 75 S CA -0.922 57.279 58.200 0.001 0.000 0.835 75 S CB 1.029 64.222 63.200 -0.013 0.000 1.115 75 S HN 0.255 nan 8.310 nan 0.000 0.459 76 I N -0.797 119.762 120.570 -0.018 0.000 2.689 76 I HA 0.926 5.234 4.170 0.230 0.000 0.299 76 I C 0.360 176.449 176.117 -0.046 0.000 1.059 76 I CA -1.047 60.236 61.300 -0.028 0.000 1.055 76 I CB 1.624 39.609 38.000 -0.025 0.000 1.243 76 I HN 0.868 nan 8.210 nan 0.000 0.425 77 G N 2.617 111.380 108.800 -0.061 0.000 2.580 77 G HA2 0.181 4.280 3.960 0.230 0.000 0.278 77 G HA3 0.181 4.280 3.960 0.230 0.000 0.278 77 G C -0.501 174.319 174.900 -0.132 0.000 1.212 77 G CA -0.553 44.494 45.100 -0.088 0.000 0.939 77 G HN 0.891 nan 8.290 nan 0.000 0.513 78 E N -0.388 119.720 120.200 -0.154 0.000 2.529 78 E HA 0.205 4.693 4.350 0.230 0.000 0.259 78 E C 1.307 177.686 176.600 -0.367 0.000 0.966 78 E CA 1.237 57.521 56.400 -0.192 0.000 0.937 78 E CB -0.011 29.593 29.700 -0.161 0.000 0.923 78 E HN 1.117 nan 8.360 nan 0.000 0.468 79 G N 2.905 111.531 108.800 -0.289 0.000 2.195 79 G HA2 -0.268 3.830 3.960 0.230 0.000 0.246 79 G HA3 -0.268 3.830 3.960 0.230 0.000 0.246 79 G C 0.228 175.014 174.900 -0.191 0.000 0.984 79 G CA 0.102 44.989 45.100 -0.355 0.000 0.633 79 G HN 0.542 nan 8.290 nan 0.000 0.525 80 V N 1.981 121.808 119.914 -0.144 0.000 2.572 80 V HA 0.480 4.738 4.120 0.230 0.000 0.291 80 V C 1.593 177.691 176.094 0.007 0.000 1.039 80 V CA 1.447 63.739 62.300 -0.013 0.000 1.055 80 V CB 1.326 33.134 31.823 -0.025 0.000 0.969 80 V HN 0.798 nan 8.190 nan 0.000 0.482 81 T N -1.534 113.041 114.554 0.036 0.000 2.986 81 T HA -0.008 4.480 4.350 0.230 0.000 0.264 81 T C 1.172 175.884 174.700 0.020 0.000 0.964 81 T CA 0.503 62.618 62.100 0.025 0.000 0.895 81 T CB 0.236 69.125 68.868 0.035 0.000 1.163 81 T HN 0.704 nan 8.240 nan 0.000 0.517 82 T N 0.432 114.999 114.554 0.022 0.000 3.023 82 T HA 0.497 4.985 4.350 0.230 0.000 0.253 82 T C 0.481 175.187 174.700 0.011 0.000 1.038 82 T CA 0.357 62.466 62.100 0.016 0.000 0.962 82 T CB -0.063 68.815 68.868 0.017 0.000 1.018 82 T HN 0.636 nan 8.240 nan 0.000 0.521 83 V N -0.808 119.111 119.914 0.009 0.000 3.159 83 V HA 0.897 5.155 4.120 0.230 0.000 0.308 83 V C -1.294 174.801 176.094 0.002 0.000 1.190 83 V CA -1.712 60.591 62.300 0.005 0.000 1.037 83 V CB 2.233 34.059 31.823 0.005 0.000 1.060 83 V HN 0.698 nan 8.190 nan 0.000 0.437 84 R N 0.730 121.231 120.500 0.001 0.000 2.808 84 R HA 0.772 5.251 4.340 0.230 0.000 0.272 84 R C -3.229 173.071 176.300 0.001 0.000 0.995 84 R CA -1.976 54.124 56.100 -0.001 0.000 0.917 84 R CB 1.825 32.124 30.300 -0.001 0.000 1.217 84 R HN 0.485 nan 8.270 nan 0.000 0.471 85 P HA 0.024 nan 4.420 nan 0.000 0.264 85 P C 0.454 177.757 177.300 0.005 0.000 1.183 85 P CA 1.791 64.894 63.100 0.005 0.000 0.763 85 P CB 0.719 32.422 31.700 0.004 0.000 0.807 86 G N 1.832 110.636 108.800 0.006 0.000 2.217 86 G HA2 -0.193 3.905 3.960 0.230 0.000 0.246 86 G HA3 -0.193 3.905 3.960 0.230 0.000 0.246 86 G C -0.019 174.882 174.900 0.001 0.000 0.990 86 G CA -0.284 44.818 45.100 0.004 0.000 0.627 86 G HN 0.502 nan 8.290 nan 0.000 0.522 87 D N 1.460 121.860 120.400 0.000 0.000 2.382 87 D HA 0.406 5.185 4.640 0.230 0.000 0.245 87 D C 0.792 177.090 176.300 -0.004 0.000 1.120 87 D CA 0.246 54.246 54.000 -0.000 0.000 0.890 87 D CB 0.706 41.507 40.800 0.001 0.000 1.201 87 D HN 0.347 nan 8.370 nan 0.000 0.433 88 K N 0.676 121.074 120.400 -0.002 0.000 2.298 88 K HA 0.387 4.845 4.320 0.230 0.000 0.280 88 K C -0.205 176.394 176.600 -0.001 0.000 1.032 88 K CA -0.512 55.773 56.287 -0.004 0.000 0.958 88 K CB 0.974 33.475 32.500 0.001 0.000 0.978 88 K HN 0.264 nan 8.250 nan 0.000 0.472 89 V N 0.085 119.996 119.914 -0.006 0.000 3.049 89 V HA 0.590 4.849 4.120 0.230 0.000 0.309 89 V C -0.748 175.346 176.094 -0.000 0.000 1.148 89 V CA -1.125 61.174 62.300 -0.002 0.000 0.990 89 V CB 1.749 33.569 31.823 -0.005 0.000 1.039 89 V HN 0.609 nan 8.190 nan 0.000 0.430 90 I N 2.958 123.533 120.570 0.008 0.000 2.389 90 I HA 0.519 4.827 4.170 0.230 0.000 0.288 90 I C -2.563 173.558 176.117 0.007 0.000 0.999 90 I CA -2.176 59.133 61.300 0.015 0.000 1.129 90 I CB 2.678 40.699 38.000 0.035 0.000 1.288 90 I HN 0.479 nan 8.210 nan 0.000 0.444 91 P HA 0.188 nan 4.420 nan 0.000 0.271 91 P C -1.009 176.281 177.300 -0.018 0.000 1.216 91 P CA -0.083 63.022 63.100 0.007 0.000 0.776 91 P CB 0.504 32.224 31.700 0.033 0.000 0.881 92 L N 3.995 125.175 121.223 -0.071 0.000 2.295 92 L HA 0.349 4.828 4.340 0.230 0.000 0.281 92 L C 1.292 178.029 176.870 -0.222 0.000 1.018 92 L CA -0.630 54.079 54.840 -0.218 0.000 0.841 92 L CB 0.530 42.458 42.059 -0.218 0.000 1.218 92 L HN 0.417 nan 8.230 nan 0.000 0.424 93 F N 0.228 120.051 119.950 -0.211 0.000 2.365 93 F HA 0.053 4.716 4.527 0.226 0.000 0.300 93 F C 0.781 176.472 175.800 -0.181 0.000 1.090 93 F CA 0.004 57.893 58.000 -0.185 0.000 1.408 93 F CB -0.472 38.431 39.000 -0.160 0.000 1.060 93 F HN 0.241 nan 8.300 nan 0.000 0.534 94 T N 4.296 118.376 114.554 -0.789 0.000 2.756 94 T HA 0.369 4.857 4.350 0.230 0.000 0.290 94 T C -2.474 172.048 174.700 -0.297 0.000 0.985 94 T CA -1.500 60.349 62.100 -0.419 0.000 0.955 94 T CB 1.549 70.154 68.868 -0.439 0.000 0.930 94 T HN -0.113 nan 8.240 nan 0.000 0.451 95 P HA 0.194 nan 4.420 nan 0.000 0.274 95 P C -0.663 176.578 177.300 -0.098 0.000 1.260 95 P CA -0.541 62.480 63.100 -0.132 0.000 0.793 95 P CB 0.582 32.215 31.700 -0.111 0.000 1.048 96 Q N 0.051 119.811 119.800 -0.067 0.000 2.695 96 Q HA 0.240 4.718 4.340 0.230 0.000 0.246 96 Q C 0.555 176.534 176.000 -0.035 0.000 0.961 96 Q CA -0.444 55.338 55.803 -0.035 0.000 0.708 96 Q CB 0.042 28.777 28.738 -0.005 0.000 1.282 96 Q HN 0.637 nan 8.270 nan 0.000 0.482 97 C N 0.915 120.188 119.300 -0.045 0.000 2.446 97 C HA 0.351 4.949 4.460 0.230 0.000 0.279 97 C C 1.678 176.648 174.990 -0.034 0.000 1.366 97 C CA 0.870 59.860 59.018 -0.048 0.000 1.763 97 C CB -1.023 26.680 27.740 -0.061 0.000 1.929 97 C HN 1.059 nan 8.230 nan 0.000 0.509 98 G N 0.628 109.416 108.800 -0.019 0.000 2.184 98 G HA2 -0.273 3.825 3.960 0.230 0.000 0.264 98 G HA3 -0.273 3.825 3.960 0.230 0.000 0.264 98 G C 0.898 175.792 174.900 -0.009 0.000 0.975 98 G CA 0.833 45.928 45.100 -0.008 0.000 0.642 98 G HN 0.615 nan 8.290 nan 0.000 0.536 99 K N -0.581 119.808 120.400 -0.019 0.000 2.464 99 K HA 0.222 4.681 4.320 0.230 0.000 0.206 99 K C 1.632 178.222 176.600 -0.016 0.000 1.186 99 K CA 0.556 56.831 56.287 -0.019 0.000 0.990 99 K CB 0.676 33.157 32.500 -0.032 0.000 1.003 99 K HN 0.704 nan 8.250 nan 0.000 0.562 100 C N 1.402 120.690 119.300 -0.019 0.000 2.480 100 C HA 0.325 4.923 4.460 0.230 0.000 0.358 100 C C 2.070 177.061 174.990 0.003 0.000 1.309 100 C CA -0.773 58.234 59.018 -0.018 0.000 2.465 100 C CB 1.059 28.777 27.740 -0.037 0.000 2.379 100 C HN 0.549 nan 8.230 nan 0.000 0.642 101 R N 1.072 121.577 120.500 0.008 0.000 2.120 101 R HA -0.057 4.421 4.340 0.230 0.000 0.234 101 R C 1.346 177.685 176.300 0.064 0.000 1.123 101 R CA 2.016 58.138 56.100 0.035 0.000 0.975 101 R CB -0.832 29.486 30.300 0.031 0.000 0.866 101 R HN 0.628 nan 8.270 nan 0.000 0.446 102 V N 0.964 120.899 119.914 0.035 0.000 2.323 102 V HA -0.247 4.011 4.120 0.230 0.000 0.244 102 V C 2.647 178.786 176.094 0.076 0.000 1.041 102 V CA 1.659 63.986 62.300 0.046 0.000 1.025 102 V CB -0.479 31.351 31.823 0.011 0.000 0.656 102 V HN 0.537 nan 8.190 nan 0.000 0.451 103 C N -0.060 119.266 119.300 0.044 0.000 2.422 103 C HA -0.135 4.463 4.460 0.230 0.000 0.279 103 C C 2.635 177.662 174.990 0.062 0.000 1.305 103 C CA 0.936 59.982 59.018 0.047 0.000 1.757 103 C CB -1.054 26.696 27.740 0.017 0.000 1.962 103 C HN 0.528 nan 8.230 nan 0.000 0.499 104 K N -0.746 119.691 120.400 0.063 0.000 2.432 104 K HA -0.030 4.429 4.320 0.230 0.000 0.196 104 K C 0.846 177.490 176.600 0.073 0.000 1.038 104 K CA 0.211 56.530 56.287 0.054 0.000 0.986 104 K CB -0.127 32.394 32.500 0.035 0.000 0.782 104 K HN 0.600 nan 8.250 nan 0.000 0.485 105 H N 1.454 120.535 119.070 0.017 0.000 2.646 105 H HA 0.053 4.749 4.556 0.234 0.000 0.325 105 H C -2.019 173.323 175.328 0.025 0.000 1.075 105 H CA -1.865 54.195 56.048 0.020 0.000 1.421 105 H CB 1.621 31.396 29.762 0.022 0.000 1.461 105 H HN -0.138 nan 8.280 nan 0.000 0.525 106 P HA -0.104 nan 4.420 nan 0.000 0.220 106 P C 0.615 178.017 177.300 0.169 0.000 1.148 106 P CA 1.312 64.432 63.100 0.033 0.000 0.803 106 P CB 0.399 32.066 31.700 -0.054 0.000 0.782 107 E N -0.582 119.858 120.200 0.400 0.000 2.166 107 E HA 0.114 4.602 4.350 0.230 0.000 0.192 107 E C 1.424 178.117 176.600 0.154 0.000 0.967 107 E CA 0.057 56.600 56.400 0.238 0.000 0.840 107 E CB -0.480 29.350 29.700 0.217 0.000 0.795 107 E HN 0.128 nan 8.360 nan 0.000 0.470 108 G N 2.053 110.953 108.800 0.168 0.000 2.441 108 G HA2 0.010 4.109 3.960 0.230 0.000 0.243 108 G HA3 0.010 4.109 3.960 0.230 0.000 0.243 108 G C 0.416 175.374 174.900 0.097 0.000 1.281 108 G CA -0.159 44.968 45.100 0.044 0.000 0.854 108 G HN 0.237 nan 8.290 nan 0.000 0.560 109 N N 0.526 119.293 118.700 0.111 0.000 2.129 109 N HA 0.008 4.886 4.740 0.230 0.000 0.222 109 N C -0.042 175.585 175.510 0.195 0.000 1.303 109 N CA -0.425 52.713 53.050 0.147 0.000 0.897 109 N CB 0.324 38.914 38.487 0.171 0.000 1.093 109 N HN 0.300 nan 8.380 nan 0.000 0.501 110 F N 3.474 123.427 119.950 0.005 0.000 2.626 110 F HA 0.347 5.017 4.527 0.239 0.000 0.353 110 F C 0.517 176.307 175.800 -0.017 0.000 1.230 110 F CA -1.711 56.286 58.000 -0.005 0.000 1.298 110 F CB -0.766 38.231 39.000 -0.005 0.000 1.670 110 F HN 0.107 nan 8.300 nan 0.000 0.633 111 C N 5.319 124.553 119.300 -0.110 0.000 2.502 111 C HA -0.028 4.571 4.460 0.230 0.000 0.404 111 C C 2.050 176.857 174.990 -0.306 0.000 1.409 111 C CA -0.253 58.670 59.018 -0.159 0.000 1.648 111 C CB -0.658 27.012 27.740 -0.117 0.000 2.571 111 C HN 0.876 nan 8.230 nan 0.000 0.601 112 L N 4.316 125.410 121.223 -0.214 0.000 2.456 112 L HA -0.050 4.428 4.340 0.230 0.000 0.224 112 L C 2.094 178.839 176.870 -0.208 0.000 1.148 112 L CA 1.030 55.737 54.840 -0.222 0.000 0.825 112 L CB -0.488 41.495 42.059 -0.127 0.000 0.937 112 L HN 0.701 nan 8.230 nan 0.000 0.450 113 K N 0.720 121.010 120.400 -0.183 0.000 2.505 113 K HA 0.036 4.494 4.320 0.230 0.000 0.192 113 K C 0.279 176.776 176.600 -0.172 0.000 1.025 113 K CA -0.077 56.120 56.287 -0.150 0.000 1.086 113 K CB -0.901 31.530 32.500 -0.114 0.000 0.840 113 K HN 0.509 nan 8.250 nan 0.000 0.514 114 N N 0.722 119.266 118.700 -0.261 0.000 2.416 114 N HA -0.084 4.794 4.740 0.230 0.000 0.246 114 N C 0.043 175.457 175.510 -0.161 0.000 1.260 114 N CA 0.029 52.933 53.050 -0.244 0.000 0.897 114 N CB 0.574 38.791 38.487 -0.450 0.000 1.110 114 N HN -0.199 nan 8.380 nan 0.000 0.439 115 D N 0.023 120.369 120.400 -0.089 0.000 2.463 115 D HA 0.113 4.891 4.640 0.230 0.000 0.224 115 D C 0.525 176.814 176.300 -0.018 0.000 1.174 115 D CA -0.263 53.706 54.000 -0.051 0.000 0.829 115 D CB 0.017 40.792 40.800 -0.041 0.000 0.993 115 D HN 0.543 nan 8.370 nan 0.000 0.497 116 L N -0.601 120.644 121.223 0.036 0.000 2.221 116 L HA 0.209 4.688 4.340 0.230 0.000 0.202 116 L C 1.977 178.935 176.870 0.148 0.000 1.074 116 L CA 1.183 56.094 54.840 0.118 0.000 0.795 116 L CB -0.489 41.740 42.059 0.283 0.000 0.960 116 L HN -0.112 nan 8.230 nan 0.000 0.458 117 S N -0.307 115.505 115.700 0.186 0.000 2.368 117 S HA -0.020 4.588 4.470 0.230 0.000 0.225 117 S C 1.024 175.667 174.600 0.072 0.000 1.030 117 S CA 1.500 59.796 58.200 0.160 0.000 0.999 117 S CB -0.208 63.077 63.200 0.140 0.000 0.844 117 S HN 0.356 nan 8.310 nan 0.000 0.459 118 M N 1.156 120.779 119.600 0.038 0.000 2.073 118 M HA 0.300 4.918 4.480 0.230 0.000 0.218 118 M C -3.050 173.257 176.300 0.012 0.000 0.949 118 M CA -1.470 53.842 55.300 0.020 0.000 0.722 118 M CB 1.872 34.477 32.600 0.009 0.000 1.762 118 M HN -0.156 nan 8.290 nan 0.000 0.348 119 P HA 0.167 nan 4.420 nan 0.000 0.267 119 P C 0.056 177.359 177.300 0.004 0.000 1.209 119 P CA 0.132 63.243 63.100 0.018 0.000 0.763 119 P CB 0.778 32.504 31.700 0.043 0.000 0.816 120 R N 2.399 122.906 120.500 0.012 0.000 2.225 120 R HA 0.208 4.687 4.340 0.230 0.000 0.194 120 R C 1.109 177.446 176.300 0.061 0.000 0.957 120 R CA 0.487 56.602 56.100 0.024 0.000 1.042 120 R CB -0.030 30.294 30.300 0.040 0.000 1.004 120 R HN 0.738 nan 8.270 nan 0.000 0.509 121 G N 2.379 111.239 108.800 0.101 0.000 2.256 121 G HA2 -0.279 3.819 3.960 0.230 0.000 0.272 121 G HA3 -0.279 3.819 3.960 0.230 0.000 0.272 121 G C 0.093 175.222 174.900 0.382 0.000 1.076 121 G CA 0.698 45.941 45.100 0.238 0.000 0.882 121 G HN 0.469 nan 8.290 nan 0.000 0.497 122 T N -3.452 111.205 114.554 0.170 0.000 2.831 122 T HA 0.799 5.288 4.350 0.230 0.000 0.287 122 T C 0.710 175.285 174.700 -0.209 0.000 1.070 122 T CA -1.124 60.980 62.100 0.007 0.000 1.010 122 T CB 1.537 70.420 68.868 0.025 0.000 1.264 122 T HN 0.180 nan 8.240 nan 0.000 0.532 123 M N 1.510 120.882 119.600 -0.379 0.000 2.167 123 M HA 0.191 4.809 4.480 0.230 0.000 0.300 123 M C 1.755 177.974 176.300 -0.136 0.000 1.171 123 M CA -0.154 54.977 55.300 -0.283 0.000 1.171 123 M CB 0.039 32.476 32.600 -0.272 0.000 1.396 123 M HN 0.726 nan 8.290 nan 0.000 0.466 124 Q N 1.201 120.940 119.800 -0.102 0.000 2.197 124 Q HA -0.190 4.288 4.340 0.230 0.000 0.207 124 Q C 1.056 177.022 176.000 -0.058 0.000 0.984 124 Q CA 1.865 57.626 55.803 -0.071 0.000 0.869 124 Q CB -0.497 28.203 28.738 -0.063 0.000 0.906 124 Q HN 0.743 nan 8.270 nan 0.000 0.426 125 D N -1.238 119.127 120.400 -0.059 0.000 2.363 125 D HA 0.014 4.792 4.640 0.230 0.000 0.226 125 D C 1.018 177.296 176.300 -0.036 0.000 1.020 125 D CA 0.864 54.839 54.000 -0.042 0.000 0.892 125 D CB -0.267 40.511 40.800 -0.037 0.000 0.900 125 D HN 0.290 nan 8.370 nan 0.000 0.531 126 G N -0.153 108.623 108.800 -0.039 0.000 2.159 126 G HA2 -0.246 3.852 3.960 0.230 0.000 0.256 126 G HA3 -0.246 3.852 3.960 0.230 0.000 0.256 126 G C 0.404 175.297 174.900 -0.011 0.000 0.977 126 G CA 0.704 45.795 45.100 -0.015 0.000 0.652 126 G HN 0.869 nan 8.290 nan 0.000 0.531 127 T N -2.593 111.937 114.554 -0.040 0.000 2.926 127 T HA 0.782 5.271 4.350 0.230 0.000 0.289 127 T C -0.115 174.546 174.700 -0.065 0.000 1.054 127 T CA 0.301 62.381 62.100 -0.034 0.000 1.015 127 T CB 2.257 71.107 68.868 -0.030 0.000 1.167 127 T HN 1.163 nan 8.240 nan 0.000 0.526 128 S N -0.744 114.955 115.700 -0.002 0.000 2.501 128 S HA 0.463 5.071 4.470 0.230 0.000 0.301 128 S C 0.620 175.281 174.600 0.101 0.000 1.096 128 S CA -0.952 57.319 58.200 0.118 0.000 1.063 128 S CB 1.022 64.341 63.200 0.198 0.000 1.042 128 S HN 0.654 nan 8.310 nan 0.000 0.494 129 R N 2.058 122.658 120.500 0.168 0.000 2.317 129 R HA 0.220 4.698 4.340 0.230 0.000 0.208 129 R C -0.899 175.262 176.300 -0.231 0.000 0.914 129 R CA 0.265 56.290 56.100 -0.125 0.000 1.060 129 R CB -0.401 29.752 30.300 -0.246 0.000 1.015 129 R HN 0.503 nan 8.270 nan 0.000 0.498 130 F N -0.095 119.894 119.950 0.067 0.000 2.508 130 F HA 0.402 5.067 4.527 0.230 0.000 0.325 130 F C 0.462 176.255 175.800 -0.011 0.000 1.090 130 F CA -0.593 57.391 58.000 -0.026 0.000 0.945 130 F CB 1.999 40.916 39.000 -0.139 0.000 1.156 130 F HN -0.327 nan 8.300 nan 0.000 0.463 131 T N 1.266 115.947 114.554 0.211 0.000 2.909 131 T HA 0.524 5.012 4.350 0.230 0.000 0.299 131 T C -1.656 173.121 174.700 0.128 0.000 1.073 131 T CA -0.698 61.483 62.100 0.135 0.000 0.999 131 T CB 1.833 70.762 68.868 0.103 0.000 1.098 131 T HN 0.761 nan 8.240 nan 0.000 0.477 132 C N 3.361 122.745 119.300 0.140 0.000 2.642 132 C HA 0.576 5.174 4.460 0.230 0.000 0.344 132 C C 0.402 175.555 174.990 0.272 0.000 1.110 132 C CA -0.535 58.596 59.018 0.187 0.000 1.298 132 C CB -0.237 27.594 27.740 0.151 0.000 1.827 132 C HN 1.068 nan 8.230 nan 0.000 0.467 133 R N 4.036 124.659 120.500 0.205 0.000 3.405 133 R HA -0.198 4.280 4.340 0.230 0.000 0.258 133 R C 1.168 177.543 176.300 0.125 0.000 1.030 133 R CA 1.105 57.295 56.100 0.150 0.000 0.691 133 R CB -1.974 28.414 30.300 0.146 0.000 1.093 133 R HN 2.055 nan 8.270 nan 0.000 0.448 134 G N -0.774 108.095 108.800 0.115 0.000 2.184 134 G HA2 -0.340 3.758 3.960 0.230 0.000 0.264 134 G HA3 -0.340 3.758 3.960 0.230 0.000 0.264 134 G C -0.052 174.909 174.900 0.102 0.000 0.975 134 G CA 0.702 45.856 45.100 0.090 0.000 0.642 134 G HN 0.251 nan 8.290 nan 0.000 0.536 135 K N 0.910 121.399 120.400 0.148 0.000 2.274 135 K HA 0.474 4.932 4.320 0.230 0.000 0.262 135 K C -2.747 173.926 176.600 0.121 0.000 0.961 135 K CA -2.140 54.239 56.287 0.154 0.000 0.833 135 K CB 2.312 34.968 32.500 0.259 0.000 1.102 135 K HN 0.004 nan 8.250 nan 0.000 0.436 136 P HA 0.129 nan 4.420 nan 0.000 0.267 136 P C -0.287 177.007 177.300 -0.009 0.000 1.205 136 P CA -0.083 63.039 63.100 0.038 0.000 0.765 136 P CB 0.437 32.138 31.700 0.001 0.000 0.828 137 I N 3.107 123.680 120.570 0.004 0.000 2.441 137 I HA 0.283 4.591 4.170 0.230 0.000 0.295 137 I C 0.881 177.011 176.117 0.020 0.000 0.994 137 I CA -0.835 60.433 61.300 -0.054 0.000 1.144 137 I CB 0.686 38.602 38.000 -0.140 0.000 1.314 137 I HN 0.422 nan 8.210 nan 0.000 0.445 138 H N 4.318 123.449 119.070 0.101 0.000 2.690 138 H HA 0.221 4.916 4.556 0.231 0.000 0.365 138 H C 0.234 175.708 175.328 0.244 0.000 1.142 138 H CA 0.262 56.438 56.048 0.213 0.000 1.417 138 H CB 0.596 30.452 29.762 0.157 0.000 1.446 138 H HN 0.420 nan 8.280 nan 0.000 0.599 139 H N 0.893 120.201 119.070 0.396 0.000 2.509 139 H HA 0.137 4.831 4.556 0.230 0.000 0.359 139 H C -0.776 174.761 175.328 0.348 0.000 1.253 139 H CA -0.232 56.043 56.048 0.379 0.000 1.373 139 H CB 1.104 31.050 29.762 0.307 0.000 1.555 139 H HN 0.371 nan 8.280 nan 0.000 0.586 140 F N 1.375 121.472 119.950 0.245 0.000 2.539 140 F HA 0.188 4.853 4.527 0.230 0.000 0.328 140 F C -0.072 175.799 175.800 0.119 0.000 1.148 140 F CA -0.918 57.157 58.000 0.124 0.000 0.940 140 F CB 0.132 39.164 39.000 0.052 0.000 1.194 140 F HN 0.556 nan 8.300 nan 0.000 0.438 141 L N 5.973 126.972 121.223 -0.374 0.000 3.839 141 L HA -0.275 4.203 4.340 0.230 0.000 0.416 141 L C 1.172 177.993 176.870 -0.081 0.000 1.195 141 L CA 0.876 55.519 54.840 -0.330 0.000 0.946 141 L CB -1.981 39.724 42.059 -0.590 0.000 1.891 141 L HN 1.199 nan 8.230 nan 0.000 0.963 142 G N -0.882 107.931 108.800 0.022 0.000 2.203 142 G HA2 -0.379 3.719 3.960 0.230 0.000 0.263 142 G HA3 -0.379 3.719 3.960 0.230 0.000 0.263 142 G C 0.673 175.635 174.900 0.102 0.000 1.012 142 G CA 1.451 46.584 45.100 0.055 0.000 0.749 142 G HN 0.740 nan 8.290 nan 0.000 0.512 143 T N -5.028 109.615 114.554 0.148 0.000 3.400 143 T HA 0.499 4.987 4.350 0.230 0.000 0.228 143 T C 1.067 175.897 174.700 0.217 0.000 0.992 143 T CA 1.103 63.295 62.100 0.155 0.000 1.222 143 T CB 0.293 69.240 68.868 0.133 0.000 1.236 143 T HN 1.407 nan 8.240 nan 0.000 0.357 144 S N 1.731 117.564 115.700 0.221 0.000 3.681 144 S HA -0.110 4.498 4.470 0.230 0.000 0.473 144 S C 0.756 175.414 174.600 0.098 0.000 0.830 144 S CA 0.662 58.968 58.200 0.176 0.000 1.355 144 S CB -1.806 61.550 63.200 0.260 0.000 0.892 144 S HN 1.170 nan 8.310 nan 0.000 0.649 145 T N -2.534 112.024 114.554 0.007 0.000 3.040 145 T HA 0.286 4.774 4.350 0.230 0.000 0.250 145 T C 0.397 175.217 174.700 0.198 0.000 1.058 145 T CA -0.054 62.065 62.100 0.032 0.000 0.988 145 T CB -0.125 68.756 68.868 0.022 0.000 0.993 145 T HN 0.329 nan 8.240 nan 0.000 0.519 146 F N 3.132 123.152 119.950 0.115 0.000 2.705 146 F HA 0.675 5.340 4.527 0.231 0.000 0.355 146 F C 0.768 176.659 175.800 0.152 0.000 1.172 146 F CA -1.442 56.688 58.000 0.217 0.000 1.332 146 F CB -1.177 37.906 39.000 0.138 0.000 1.621 146 F HN 0.190 nan 8.300 nan 0.000 0.605 147 S N -0.301 115.457 115.700 0.096 0.000 2.542 147 S HA 0.204 4.812 4.470 0.230 0.000 0.276 147 S C 0.616 175.008 174.600 -0.346 0.000 1.148 147 S CA -0.518 57.663 58.200 -0.032 0.000 0.886 147 S CB 1.518 64.716 63.200 -0.002 0.000 1.109 147 S HN 0.250 nan 8.310 nan 0.000 0.458 148 Q N 1.264 120.914 119.800 -0.251 0.000 2.170 148 Q HA 0.005 4.483 4.340 0.230 0.000 0.203 148 Q C -0.691 174.937 176.000 -0.620 0.000 0.976 148 Q CA 1.509 57.009 55.803 -0.505 0.000 0.858 148 Q CB -0.005 28.658 28.738 -0.124 0.000 0.907 148 Q HN 0.714 nan 8.270 nan 0.000 0.433 149 Y N -1.707 118.504 120.300 -0.148 0.000 2.477 149 Y HA 0.364 5.052 4.550 0.230 0.000 0.347 149 Y C 0.099 176.032 175.900 0.054 0.000 0.981 149 Y CA -0.639 57.417 58.100 -0.073 0.000 1.033 149 Y CB 2.245 40.693 38.460 -0.020 0.000 1.245 149 Y HN -0.320 nan 8.280 nan 0.000 0.455 150 T N 1.383 116.048 114.554 0.184 0.000 2.887 150 T HA 0.786 5.274 4.350 0.230 0.000 0.292 150 T C -1.829 172.927 174.700 0.094 0.000 1.087 150 T CA -0.561 61.673 62.100 0.224 0.000 1.009 150 T CB 1.254 70.263 68.868 0.234 0.000 1.203 150 T HN 0.338 nan 8.240 nan 0.000 0.518 151 V N 3.069 122.994 119.914 0.019 0.000 2.588 151 V HA 0.754 5.012 4.120 0.230 0.000 0.304 151 V C -0.136 175.985 176.094 0.044 0.000 1.042 151 V CA -0.670 61.627 62.300 -0.004 0.000 0.877 151 V CB 1.343 33.119 31.823 -0.078 0.000 0.996 151 V HN 0.855 nan 8.190 nan 0.000 0.425 152 V N 0.332 120.262 119.914 0.026 0.000 3.001 152 V HA 0.682 4.941 4.120 0.230 0.000 0.314 152 V C -0.464 175.627 176.094 -0.004 0.000 1.099 152 V CA -0.862 61.452 62.300 0.024 0.000 0.989 152 V CB 2.207 34.050 31.823 0.034 0.000 1.040 152 V HN 0.740 nan 8.190 nan 0.000 0.434 153 D N 1.794 122.184 120.400 -0.017 0.000 2.399 153 D HA 0.072 4.851 4.640 0.230 0.000 0.241 153 D C 0.900 177.199 176.300 -0.002 0.000 1.133 153 D CA 0.460 54.452 54.000 -0.013 0.000 0.890 153 D CB 1.958 42.739 40.800 -0.032 0.000 1.201 153 D HN 0.943 nan 8.370 nan 0.000 0.432 154 E N 1.541 121.752 120.200 0.019 0.000 2.118 154 E HA -0.202 4.286 4.350 0.230 0.000 0.195 154 E C 1.966 178.565 176.600 -0.001 0.000 0.992 154 E CA 0.950 57.363 56.400 0.022 0.000 0.804 154 E CB -0.056 29.682 29.700 0.064 0.000 0.741 154 E HN 0.626 nan 8.360 nan 0.000 0.458 155 I N -1.854 118.705 120.570 -0.018 0.000 3.083 155 I HA -0.027 4.281 4.170 0.230 0.000 0.273 155 I C 1.066 177.155 176.117 -0.047 0.000 1.297 155 I CA 0.762 62.041 61.300 -0.035 0.000 1.452 155 I CB 0.247 38.216 38.000 -0.051 0.000 1.078 155 I HN -0.123 nan 8.210 nan 0.000 0.484 156 S N 0.611 116.286 115.700 -0.041 0.000 2.651 156 S HA 0.418 5.026 4.470 0.230 0.000 0.246 156 S C -0.103 174.475 174.600 -0.036 0.000 1.039 156 S CA -0.314 57.855 58.200 -0.053 0.000 1.013 156 S CB 0.593 63.767 63.200 -0.043 0.000 0.861 156 S HN 0.325 nan 8.310 nan 0.000 0.485 157 V N 1.027 120.926 119.914 -0.026 0.000 2.888 157 V HA 0.890 5.148 4.120 0.230 0.000 0.309 157 V C -1.646 174.442 176.094 -0.010 0.000 1.114 157 V CA -0.658 61.633 62.300 -0.015 0.000 0.940 157 V CB 1.849 33.670 31.823 -0.003 0.000 1.021 157 V HN 0.231 nan 8.190 nan 0.000 0.426 158 A N 5.399 128.216 122.820 -0.005 0.000 2.343 158 A HA 0.725 5.183 4.320 0.230 0.000 0.316 158 A C -0.557 177.032 177.584 0.008 0.000 1.104 158 A CA -0.790 51.250 52.037 0.005 0.000 0.768 158 A CB 1.391 20.398 19.000 0.012 0.000 1.213 158 A HN 0.935 nan 8.150 nan 0.000 0.456 159 K N 2.487 122.893 120.400 0.009 0.000 2.298 159 K HA 0.495 4.953 4.320 0.230 0.000 0.280 159 K C -0.372 176.235 176.600 0.013 0.000 1.032 159 K CA -0.089 56.204 56.287 0.009 0.000 0.958 159 K CB 0.213 32.719 32.500 0.009 0.000 0.978 159 K HN 0.708 nan 8.250 nan 0.000 0.472 160 I N -0.726 119.851 120.570 0.013 0.000 3.108 160 I HA 0.374 4.682 4.170 0.230 0.000 0.312 160 I C -0.364 175.761 176.117 0.014 0.000 1.095 160 I CA -1.251 60.059 61.300 0.017 0.000 1.000 160 I CB 1.449 39.461 38.000 0.021 0.000 1.229 160 I HN 0.497 nan 8.210 nan 0.000 0.454 161 D N 2.128 122.538 120.400 0.016 0.000 2.533 161 D HA 0.033 4.811 4.640 0.230 0.000 0.236 161 D C 1.118 177.424 176.300 0.010 0.000 1.137 161 D CA 0.760 54.766 54.000 0.011 0.000 0.867 161 D CB 1.720 42.527 40.800 0.012 0.000 1.170 161 D HN 0.745 nan 8.370 nan 0.000 0.474 162 A N 3.862 126.685 122.820 0.005 0.000 2.070 162 A HA -0.023 4.436 4.320 0.230 0.000 0.220 162 A C 1.847 179.434 177.584 0.004 0.000 1.159 162 A CA 1.686 53.725 52.037 0.004 0.000 0.656 162 A CB -0.205 18.796 19.000 0.001 0.000 0.800 162 A HN 0.617 nan 8.150 nan 0.000 0.453 163 A N 0.122 122.944 122.820 0.004 0.000 2.307 163 A HA 0.414 4.873 4.320 0.230 0.000 0.218 163 A C 1.076 178.669 177.584 0.014 0.000 1.228 163 A CA 0.486 52.525 52.037 0.003 0.000 0.857 163 A CB -0.538 18.458 19.000 -0.007 0.000 0.897 163 A HN 0.548 nan 8.150 nan 0.000 0.495 164 S N 1.452 117.167 115.700 0.025 0.000 2.580 164 S HA 0.465 5.074 4.470 0.230 0.000 0.274 164 S C -2.774 171.857 174.600 0.052 0.000 1.329 164 S CA -1.429 56.803 58.200 0.052 0.000 1.036 164 S CB 0.648 63.888 63.200 0.067 0.000 0.919 164 S HN 0.266 nan 8.310 nan 0.000 0.515 165 P HA 0.258 nan 4.420 nan 0.000 0.280 165 P C 0.441 177.761 177.300 0.033 0.000 1.386 165 P CA -0.458 62.681 63.100 0.064 0.000 0.899 165 P CB 0.528 32.291 31.700 0.106 0.000 1.098 166 L N 2.242 123.477 121.223 0.020 0.000 2.201 166 L HA -0.152 4.326 4.340 0.230 0.000 0.212 166 L C 1.654 178.527 176.870 0.006 0.000 1.105 166 L CA 1.503 56.348 54.840 0.008 0.000 0.775 166 L CB -0.620 41.446 42.059 0.012 0.000 0.913 166 L HN 0.264 nan 8.230 nan 0.000 0.440 167 E N 0.052 120.260 120.200 0.013 0.000 2.418 167 E HA -0.125 4.363 4.350 0.230 0.000 0.197 167 E C 1.772 178.363 176.600 -0.016 0.000 1.026 167 E CA 0.722 57.128 56.400 0.011 0.000 0.862 167 E CB 0.108 29.820 29.700 0.019 0.000 0.799 167 E HN 0.419 nan 8.360 nan 0.000 0.518 168 K N -0.577 119.792 120.400 -0.051 0.000 2.273 168 K HA 0.061 4.519 4.320 0.230 0.000 0.206 168 K C 1.868 178.321 176.600 -0.244 0.000 1.072 168 K CA 0.771 56.969 56.287 -0.147 0.000 0.953 168 K CB 0.294 32.665 32.500 -0.216 0.000 1.043 168 K HN 0.089 nan 8.250 nan 0.000 0.477 169 V N 0.682 120.458 119.914 -0.230 0.000 3.141 169 V HA -0.179 4.080 4.120 0.230 0.000 0.265 169 V C 2.288 178.329 176.094 -0.089 0.000 1.126 169 V CA 1.163 63.327 62.300 -0.228 0.000 1.141 169 V CB -1.588 30.147 31.823 -0.147 0.000 0.743 169 V HN 0.472 nan 8.190 nan 0.000 0.492 170 C N 0.100 119.373 119.300 -0.044 0.000 2.398 170 C HA -0.153 4.445 4.460 0.230 0.000 0.279 170 C C 2.430 177.436 174.990 0.027 0.000 1.250 170 C CA 0.915 59.937 59.018 0.007 0.000 1.786 170 C CB -2.001 25.755 27.740 0.026 0.000 2.018 170 C HN 0.583 nan 8.230 nan 0.000 0.494 171 L N 0.481 121.703 121.223 -0.001 0.000 2.275 171 L HA -0.020 4.459 4.340 0.230 0.000 0.215 171 L C 2.699 179.655 176.870 0.145 0.000 1.119 171 L CA 1.213 56.087 54.840 0.056 0.000 0.790 171 L CB -0.536 41.538 42.059 0.024 0.000 0.919 171 L HN 0.349 nan 8.230 nan 0.000 0.443 172 I N 0.074 120.705 120.570 0.100 0.000 2.614 172 I HA -0.161 4.147 4.170 0.230 0.000 0.258 172 I C 2.443 178.744 176.117 0.307 0.000 1.189 172 I CA 1.052 62.464 61.300 0.186 0.000 1.462 172 I CB -0.531 37.524 38.000 0.091 0.000 1.092 172 I HN 0.247 nan 8.210 nan 0.000 0.442 173 G N -0.853 108.097 108.800 0.251 0.000 2.509 173 G HA2 -0.182 3.916 3.960 0.230 0.000 0.218 173 G HA3 -0.182 3.916 3.960 0.230 0.000 0.218 173 G C 1.229 176.423 174.900 0.490 0.000 1.124 173 G CA 0.949 46.225 45.100 0.293 0.000 0.776 173 G HN 0.501 nan 8.290 nan 0.000 0.547 174 C N -2.593 117.006 119.300 0.497 0.000 3.251 174 C HA 0.468 5.066 4.460 0.230 0.000 0.224 174 C C 2.858 178.105 174.990 0.429 0.000 2.525 174 C CA 1.436 60.826 59.018 0.620 0.000 1.189 174 C CB -0.372 27.595 27.740 0.379 0.000 1.338 174 C HN 0.318 nan 8.230 nan 0.000 0.697 175 G N 0.194 109.144 108.800 0.251 0.000 2.402 175 G HA2 -0.108 3.990 3.960 0.230 0.000 0.216 175 G HA3 -0.108 3.990 3.960 0.230 0.000 0.216 175 G C 1.334 176.304 174.900 0.117 0.000 1.162 175 G CA 1.331 46.533 45.100 0.171 0.000 0.777 175 G HN 0.591 nan 8.290 nan 0.000 0.539 176 F N 2.381 122.349 119.950 0.030 0.000 2.075 176 F HA -0.073 4.595 4.527 0.236 0.000 0.297 176 F C 2.865 178.624 175.800 -0.069 0.000 1.113 176 F CA 1.959 59.923 58.000 -0.060 0.000 1.218 176 F CB -0.369 38.533 39.000 -0.163 0.000 0.984 176 F HN 0.148 nan 8.300 nan 0.000 0.472 177 S N -0.226 115.363 115.700 -0.184 0.000 2.368 177 S HA -0.191 4.418 4.470 0.230 0.000 0.225 177 S C 1.944 176.413 174.600 -0.217 0.000 1.030 177 S CA 1.700 59.712 58.200 -0.313 0.000 0.999 177 S CB -0.817 62.105 63.200 -0.463 0.000 0.844 177 S HN 0.502 nan 8.310 nan 0.000 0.459 178 T N 1.716 116.214 114.554 -0.094 0.000 2.622 178 T HA -0.088 4.400 4.350 0.230 0.000 0.266 178 T C 2.084 176.732 174.700 -0.085 0.000 1.047 178 T CA 1.552 63.657 62.100 0.008 0.000 1.159 178 T CB -0.950 68.030 68.868 0.186 0.000 0.863 178 T HN 0.560 nan 8.240 nan 0.000 0.422 179 G N -0.574 108.143 108.800 -0.138 0.000 2.404 179 G HA2 -0.196 3.902 3.960 0.230 0.000 0.215 179 G HA3 -0.196 3.902 3.960 0.230 0.000 0.215 179 G C 1.410 176.148 174.900 -0.269 0.000 1.174 179 G CA 0.581 45.574 45.100 -0.178 0.000 0.780 179 G HN 0.503 nan 8.290 nan 0.000 0.537 180 Y N 1.797 121.757 120.300 -0.566 0.000 2.145 180 Y HA -0.053 4.637 4.550 0.233 0.000 0.286 180 Y C 2.849 178.552 175.900 -0.329 0.000 1.145 180 Y CA 1.833 59.603 58.100 -0.551 0.000 1.148 180 Y CB -0.469 37.378 38.460 -1.023 0.000 0.981 180 Y HN 0.141 nan 8.280 nan 0.000 0.507 181 G N -1.466 107.253 108.800 -0.136 0.000 2.422 181 G HA2 -0.232 3.867 3.960 0.230 0.000 0.218 181 G HA3 -0.232 3.867 3.960 0.230 0.000 0.218 181 G C 1.840 176.521 174.900 -0.364 0.000 1.146 181 G CA 1.008 45.835 45.100 -0.455 0.000 0.769 181 G HN 0.430 nan 8.290 nan 0.000 0.547 182 S N 0.963 116.527 115.700 -0.227 0.000 2.383 182 S HA -0.082 4.526 4.470 0.230 0.000 0.229 182 S C 2.724 177.324 174.600 0.000 0.000 1.030 182 S CA 1.333 59.492 58.200 -0.069 0.000 1.002 182 S CB -0.304 62.909 63.200 0.022 0.000 0.829 182 S HN 0.609 nan 8.310 nan 0.000 0.467 183 A N 0.667 123.348 122.820 -0.231 0.000 1.854 183 A HA 0.054 4.512 4.320 0.230 0.000 0.214 183 A C 2.273 179.706 177.584 -0.253 0.000 1.192 183 A CA 1.271 53.156 52.037 -0.254 0.000 0.611 183 A CB -0.687 18.012 19.000 -0.501 0.000 0.832 183 A HN 0.345 nan 8.150 nan 0.000 0.442 184 V N -0.547 119.148 119.914 -0.365 0.000 2.951 184 V HA -0.033 4.226 4.120 0.230 0.000 0.255 184 V C 2.285 178.242 176.094 -0.229 0.000 1.088 184 V CA 2.130 64.240 62.300 -0.317 0.000 1.109 184 V CB -0.158 31.435 31.823 -0.383 0.000 0.724 184 V HN 0.658 nan 8.190 nan 0.000 0.471 185 K N -0.896 119.344 120.400 -0.266 0.000 2.325 185 K HA 0.085 4.543 4.320 0.230 0.000 0.203 185 K C 1.859 178.359 176.600 -0.167 0.000 1.128 185 K CA 0.614 56.754 56.287 -0.246 0.000 0.931 185 K CB 0.617 32.848 32.500 -0.449 0.000 1.125 185 K HN 0.169 nan 8.250 nan 0.000 0.487 186 V N 1.119 120.943 119.914 -0.151 0.000 2.300 186 V HA -0.019 4.239 4.120 0.230 0.000 0.241 186 V C 2.288 178.376 176.094 -0.009 0.000 1.034 186 V CA 1.919 64.178 62.300 -0.068 0.000 1.021 186 V CB -0.206 31.588 31.823 -0.049 0.000 0.662 186 V HN 0.421 nan 8.190 nan 0.000 0.458 187 A N -1.023 121.813 122.820 0.026 0.000 1.968 187 A HA -0.087 4.371 4.320 0.230 0.000 0.217 187 A C 1.178 178.735 177.584 -0.044 0.000 1.169 187 A CA 0.908 52.973 52.037 0.046 0.000 0.638 187 A CB -0.353 18.696 19.000 0.081 0.000 0.812 187 A HN 0.612 nan 8.150 nan 0.000 0.446 188 K N -0.600 119.721 120.400 -0.131 0.000 3.393 188 K HA -0.113 4.345 4.320 0.230 0.000 0.272 188 K C -0.483 175.902 176.600 -0.357 0.000 1.004 188 K CA 0.313 56.502 56.287 -0.163 0.000 0.764 188 K CB -2.230 30.243 32.500 -0.044 0.000 1.373 188 K HN 0.251 nan 8.250 nan 0.000 0.458 189 V N 1.534 121.076 119.914 -0.619 0.000 2.720 189 V HA -0.068 4.190 4.120 0.230 0.000 0.307 189 V C 1.388 177.246 176.094 -0.394 0.000 1.071 189 V CA 0.955 62.678 62.300 -0.962 0.000 1.199 189 V CB 0.788 32.253 31.823 -0.597 0.000 0.900 189 V HN 0.569 nan 8.190 nan 0.000 0.494 190 T N 2.903 117.346 114.554 -0.185 0.000 2.943 190 T HA 0.490 4.978 4.350 0.230 0.000 0.284 190 T C -0.344 174.380 174.700 0.040 0.000 1.015 190 T CA -0.949 61.166 62.100 0.026 0.000 1.042 190 T CB 1.122 70.087 68.868 0.162 0.000 1.055 190 T HN 0.629 nan 8.240 nan 0.000 0.500 191 Q N 0.496 120.312 119.800 0.027 0.000 2.300 191 Q HA 0.389 4.867 4.340 0.230 0.000 0.280 191 Q C 1.364 177.392 176.000 0.046 0.000 1.033 191 Q CA 0.866 56.685 55.803 0.027 0.000 0.903 191 Q CB 0.343 29.092 28.738 0.018 0.000 1.195 191 Q HN 1.246 nan 8.270 nan 0.000 0.386 192 G N 1.638 110.466 108.800 0.047 0.000 2.176 192 G HA2 -0.318 3.780 3.960 0.230 0.000 0.253 192 G HA3 -0.318 3.780 3.960 0.230 0.000 0.253 192 G C 0.281 175.225 174.900 0.074 0.000 0.979 192 G CA 0.250 45.379 45.100 0.049 0.000 0.641 192 G HN 0.753 nan 8.290 nan 0.000 0.530 193 S N -0.552 115.219 115.700 0.118 0.000 2.624 193 S HA 0.680 5.288 4.470 0.230 0.000 0.263 193 S C 0.111 174.807 174.600 0.161 0.000 1.287 193 S CA 0.537 58.846 58.200 0.182 0.000 0.990 193 S CB 1.786 65.213 63.200 0.378 0.000 0.950 193 S HN 0.556 nan 8.310 nan 0.000 0.561 194 T N 1.236 115.892 114.554 0.169 0.000 2.771 194 T HA 0.536 5.025 4.350 0.230 0.000 0.281 194 T C -0.550 174.271 174.700 0.202 0.000 0.982 194 T CA -0.438 61.745 62.100 0.138 0.000 0.978 194 T CB 0.071 68.988 68.868 0.082 0.000 0.930 194 T HN 0.761 nan 8.240 nan 0.000 0.447 195 C N 2.804 122.225 119.300 0.202 0.000 2.493 195 C HA 0.939 5.537 4.460 0.230 0.000 0.326 195 C C 0.406 175.509 174.990 0.189 0.000 1.200 195 C CA -0.845 58.341 59.018 0.280 0.000 1.739 195 C CB 0.795 28.728 27.740 0.322 0.000 2.300 195 C HN 0.998 nan 8.230 nan 0.000 0.500 196 A N 1.860 124.823 122.820 0.238 0.000 2.343 196 A HA 0.773 5.231 4.320 0.230 0.000 0.308 196 A C -1.122 176.637 177.584 0.292 0.000 1.092 196 A CA -0.280 51.843 52.037 0.144 0.000 0.751 196 A CB 0.852 19.907 19.000 0.091 0.000 1.203 196 A HN 0.730 nan 8.150 nan 0.000 0.452 197 V N 3.007 122.999 119.914 0.130 0.000 2.350 197 V HA 0.370 4.628 4.120 0.230 0.000 0.285 197 V C -1.144 175.008 176.094 0.097 0.000 1.014 197 V CA -0.241 62.187 62.300 0.213 0.000 0.831 197 V CB 0.609 32.480 31.823 0.080 0.000 1.000 197 V HN 0.709 nan 8.190 nan 0.000 0.433 198 F N 3.146 123.186 119.950 0.149 0.000 2.390 198 F HA 0.701 5.370 4.527 0.238 0.000 0.361 198 F C 0.964 176.836 175.800 0.121 0.000 1.124 198 F CA 0.026 58.099 58.000 0.122 0.000 1.149 198 F CB 1.322 40.390 39.000 0.112 0.000 1.160 198 F HN 0.755 nan 8.300 nan 0.000 0.501 199 G N 4.157 113.096 108.800 0.232 0.000 3.421 199 G HA2 -0.120 3.978 3.960 0.230 0.000 0.686 199 G HA3 -0.120 3.978 3.960 0.230 0.000 0.686 199 G C -0.783 174.200 174.900 0.138 0.000 1.056 199 G CA -1.084 44.126 45.100 0.182 0.000 0.891 199 G HN 0.688 nan 8.290 nan 0.000 0.514 200 L N 2.639 123.938 121.223 0.127 0.000 3.154 200 L HA 0.446 4.924 4.340 0.230 0.000 0.266 200 L C 1.602 178.527 176.870 0.092 0.000 1.300 200 L CA 0.040 54.948 54.840 0.113 0.000 1.028 200 L CB 0.203 42.355 42.059 0.155 0.000 1.412 200 L HN 0.762 nan 8.230 nan 0.000 0.564 201 G N -0.449 108.399 108.800 0.081 0.000 2.494 201 G HA2 0.324 4.422 3.960 0.230 0.000 0.270 201 G HA3 0.324 4.422 3.960 0.230 0.000 0.270 201 G C 1.062 175.999 174.900 0.062 0.000 1.423 201 G CA 0.237 45.376 45.100 0.064 0.000 1.055 201 G HN 0.238 nan 8.290 nan 0.000 0.536 202 G N -1.318 107.515 108.800 0.055 0.000 2.440 202 G HA2 -0.161 3.937 3.960 0.230 0.000 0.218 202 G HA3 -0.161 3.937 3.960 0.230 0.000 0.218 202 G C 1.646 176.584 174.900 0.063 0.000 1.154 202 G CA 1.539 46.677 45.100 0.063 0.000 0.767 202 G HN 0.420 nan 8.290 nan 0.000 0.552 203 V N 1.406 121.354 119.914 0.057 0.000 2.307 203 V HA -0.017 4.241 4.120 0.230 0.000 0.245 203 V C 3.136 179.239 176.094 0.015 0.000 1.045 203 V CA 1.911 64.235 62.300 0.041 0.000 1.024 203 V CB -1.119 30.741 31.823 0.061 0.000 0.651 203 V HN 0.427 nan 8.190 nan 0.000 0.449 204 G N -0.076 108.747 108.800 0.039 0.000 2.422 204 G HA2 -0.188 3.910 3.960 0.230 0.000 0.218 204 G HA3 -0.188 3.910 3.960 0.230 0.000 0.218 204 G C 1.597 176.498 174.900 0.002 0.000 1.146 204 G CA 0.811 45.926 45.100 0.026 0.000 0.769 204 G HN 0.461 nan 8.290 nan 0.000 0.547 205 L N 0.843 122.086 121.223 0.034 0.000 2.083 205 L HA -0.083 4.395 4.340 0.230 0.000 0.209 205 L C 3.110 180.004 176.870 0.040 0.000 1.083 205 L CA 1.153 56.021 54.840 0.046 0.000 0.752 205 L CB -0.285 41.818 42.059 0.074 0.000 0.899 205 L HN 0.170 nan 8.230 nan 0.000 0.433 206 S N -0.686 115.027 115.700 0.023 0.000 2.406 206 S HA -0.106 4.502 4.470 0.230 0.000 0.228 206 S C 2.055 176.583 174.600 -0.120 0.000 1.020 206 S CA 0.853 59.041 58.200 -0.019 0.000 0.965 206 S CB -0.091 63.040 63.200 -0.114 0.000 0.798 206 S HN 0.154 nan 8.310 nan 0.000 0.488 207 V N 2.331 122.134 119.914 -0.184 0.000 2.295 207 V HA -0.187 4.071 4.120 0.230 0.000 0.246 207 V C 2.076 177.981 176.094 -0.315 0.000 1.049 207 V CA 1.589 63.670 62.300 -0.365 0.000 1.024 207 V CB -0.674 30.858 31.823 -0.485 0.000 0.648 207 V HN 0.453 nan 8.190 nan 0.000 0.447 208 I N -0.713 119.756 120.570 -0.167 0.000 2.163 208 I HA -0.343 3.966 4.170 0.230 0.000 0.243 208 I C 2.559 178.649 176.117 -0.045 0.000 1.085 208 I CA 1.945 63.188 61.300 -0.095 0.000 1.347 208 I CB -0.340 37.644 38.000 -0.027 0.000 1.044 208 I HN 0.284 nan 8.210 nan 0.000 0.408 209 M N 0.180 119.801 119.600 0.034 0.000 2.108 209 M HA -0.169 4.449 4.480 0.230 0.000 0.261 209 M C 2.374 178.737 176.300 0.104 0.000 1.066 209 M CA 2.133 57.528 55.300 0.157 0.000 1.107 209 M CB -0.911 31.889 32.600 0.334 0.000 1.356 209 M HN 0.401 nan 8.290 nan 0.000 0.406 210 G N -0.585 108.139 108.800 -0.126 0.000 2.402 210 G HA2 -0.190 3.909 3.960 0.230 0.000 0.216 210 G HA3 -0.190 3.909 3.960 0.230 0.000 0.216 210 G C 1.496 176.186 174.900 -0.350 0.000 1.162 210 G CA 0.944 45.705 45.100 -0.565 0.000 0.777 210 G HN 0.473 nan 8.290 nan 0.000 0.539 211 C N 0.076 119.217 119.300 -0.265 0.000 2.429 211 C HA 0.050 4.648 4.460 0.230 0.000 0.277 211 C C 2.717 177.652 174.990 -0.091 0.000 1.262 211 C CA 1.124 60.035 59.018 -0.177 0.000 1.733 211 C CB -0.552 27.108 27.740 -0.133 0.000 2.010 211 C HN 0.523 nan 8.230 nan 0.000 0.483 212 K N 1.164 121.535 120.400 -0.047 0.000 2.026 212 K HA -0.124 4.334 4.320 0.230 0.000 0.208 212 K C 2.162 178.771 176.600 0.014 0.000 1.048 212 K CA 1.572 57.862 56.287 0.004 0.000 0.929 212 K CB -0.317 32.206 32.500 0.039 0.000 0.713 212 K HN 0.405 nan 8.250 nan 0.000 0.439 213 A N 0.955 123.788 122.820 0.021 0.000 1.978 213 A HA -0.104 4.354 4.320 0.230 0.000 0.220 213 A C 2.155 179.735 177.584 -0.007 0.000 1.170 213 A CA 1.863 53.931 52.037 0.050 0.000 0.636 213 A CB -0.568 18.501 19.000 0.115 0.000 0.810 213 A HN 0.467 nan 8.150 nan 0.000 0.448 214 A N -1.930 120.845 122.820 -0.075 0.000 2.208 214 A HA 0.404 4.862 4.320 0.230 0.000 0.209 214 A C 1.744 179.303 177.584 -0.042 0.000 1.161 214 A CA 1.216 53.203 52.037 -0.084 0.000 0.782 214 A CB -0.869 18.035 19.000 -0.159 0.000 0.816 214 A HN 1.924 nan 8.150 nan 0.000 0.477 215 G N -1.763 107.026 108.800 -0.018 0.000 2.132 215 G HA2 0.125 4.223 3.960 0.230 0.000 0.228 215 G HA3 0.125 4.223 3.960 0.230 0.000 0.228 215 G C 0.391 175.298 174.900 0.012 0.000 1.000 215 G CA 0.222 45.324 45.100 0.003 0.000 0.693 215 G HN 1.576 nan 8.290 nan 0.000 0.515 216 A N -0.230 122.594 122.820 0.008 0.000 2.531 216 A HA 0.707 5.165 4.320 0.230 0.000 0.236 216 A C 1.696 179.303 177.584 0.038 0.000 1.062 216 A CA 1.123 53.183 52.037 0.038 0.000 0.760 216 A CB 0.417 19.443 19.000 0.043 0.000 0.995 216 A HN 1.823 nan 8.150 nan 0.000 0.501 217 A N 2.827 125.676 122.820 0.049 0.000 1.975 217 A HA 0.173 4.631 4.320 0.230 0.000 0.215 217 A C 1.193 178.797 177.584 0.034 0.000 1.170 217 A CA 0.855 52.915 52.037 0.038 0.000 0.656 217 A CB 0.060 19.083 19.000 0.038 0.000 0.821 217 A HN 0.776 nan 8.150 nan 0.000 0.449 218 R N -1.043 119.483 120.500 0.044 0.000 2.621 218 R HA 0.676 5.154 4.340 0.230 0.000 0.284 218 R C -1.802 174.524 176.300 0.043 0.000 0.998 218 R CA -0.323 55.797 56.100 0.033 0.000 0.895 218 R CB 1.854 32.172 30.300 0.030 0.000 1.195 218 R HN 0.218 nan 8.270 nan 0.000 0.450 219 I N 4.604 125.187 120.570 0.021 0.000 2.503 219 I HA 0.343 4.651 4.170 0.230 0.000 0.282 219 I C -0.561 175.546 176.117 -0.018 0.000 1.059 219 I CA -0.467 60.845 61.300 0.020 0.000 1.081 219 I CB 1.740 39.745 38.000 0.009 0.000 1.210 219 I HN 0.436 nan 8.210 nan 0.000 0.450 220 I N 5.422 125.976 120.570 -0.028 0.000 2.297 220 I HA 0.374 4.682 4.170 0.230 0.000 0.291 220 I C 0.970 177.008 176.117 -0.131 0.000 1.033 220 I CA -0.248 60.996 61.300 -0.093 0.000 1.253 220 I CB 1.202 39.140 38.000 -0.103 0.000 1.396 220 I HN 0.588 nan 8.210 nan 0.000 0.476 221 G N 5.631 114.333 108.800 -0.164 0.000 2.415 221 G HA2 0.530 4.629 3.960 0.230 0.000 0.269 221 G HA3 0.530 4.629 3.960 0.230 0.000 0.269 221 G C -0.605 174.155 174.900 -0.234 0.000 1.209 221 G CA -0.241 44.764 45.100 -0.158 0.000 0.835 221 G HN 0.372 nan 8.290 nan 0.000 0.534 222 V N 2.900 122.698 119.914 -0.194 0.000 2.443 222 V HA 0.533 4.791 4.120 0.230 0.000 0.293 222 V C -0.881 175.250 176.094 0.063 0.000 1.021 222 V CA -0.735 61.449 62.300 -0.194 0.000 0.848 222 V CB 1.669 33.103 31.823 -0.648 0.000 0.998 222 V HN 0.814 nan 8.190 nan 0.000 0.424 223 D N 2.620 123.186 120.400 0.276 0.000 2.717 223 D HA 0.362 5.140 4.640 0.230 0.000 0.223 223 D C 0.536 176.977 176.300 0.235 0.000 1.240 223 D CA -0.484 53.676 54.000 0.268 0.000 0.801 223 D CB 2.609 43.580 40.800 0.283 0.000 1.556 223 D HN 0.504 nan 8.370 nan 0.000 0.462 224 I N -0.351 120.299 120.570 0.133 0.000 3.428 224 I HA 0.215 4.523 4.170 0.230 0.000 0.286 224 I C 0.476 176.584 176.117 -0.015 0.000 1.287 224 I CA 0.078 61.428 61.300 0.083 0.000 1.396 224 I CB -0.063 37.987 38.000 0.084 0.000 1.062 224 I HN -0.043 nan 8.210 nan 0.000 0.471 225 N N 2.918 121.570 118.700 -0.079 0.000 2.546 225 N HA 0.118 4.996 4.740 0.230 0.000 0.238 225 N C 0.859 176.086 175.510 -0.472 0.000 0.984 225 N CA -0.474 52.470 53.050 -0.177 0.000 0.935 225 N CB 1.069 39.501 38.487 -0.093 0.000 1.122 225 N HN 0.394 nan 8.380 nan 0.000 0.510 226 K N 1.560 121.590 120.400 -0.617 0.000 2.362 226 K HA -0.048 4.410 4.320 0.230 0.000 0.200 226 K C -0.027 176.139 176.600 -0.723 0.000 1.046 226 K CA 0.911 56.482 56.287 -1.194 0.000 0.952 226 K CB 0.261 32.405 32.500 -0.593 0.000 0.753 226 K HN 0.219 nan 8.250 nan 0.000 0.466 227 D N 1.579 121.765 120.400 -0.356 0.000 2.309 227 D HA -0.086 4.692 4.640 0.230 0.000 0.212 227 D C 1.226 177.458 176.300 -0.114 0.000 0.968 227 D CA 0.801 54.699 54.000 -0.170 0.000 0.882 227 D CB 0.135 40.880 40.800 -0.092 0.000 0.918 227 D HN 0.239 nan 8.370 nan 0.000 0.503 228 K N -0.024 120.277 120.400 -0.165 0.000 2.418 228 K HA 0.015 4.473 4.320 0.230 0.000 0.195 228 K C 1.577 178.289 176.600 0.187 0.000 1.035 228 K CA 0.072 56.364 56.287 0.009 0.000 1.003 228 K CB -0.120 32.404 32.500 0.040 0.000 0.793 228 K HN 0.178 nan 8.250 nan 0.000 0.494 229 F N 1.458 121.423 119.950 0.024 0.000 2.186 229 F HA -0.023 4.642 4.527 0.230 0.000 0.299 229 F C 2.458 178.271 175.800 0.021 0.000 1.090 229 F CA 0.288 58.301 58.000 0.021 0.000 1.307 229 F CB -1.325 37.687 39.000 0.021 0.000 1.019 229 F HN -0.025 nan 8.300 nan 0.000 0.489 230 A N 0.074 123.019 122.820 0.208 0.000 1.877 230 A HA -0.247 4.211 4.320 0.230 0.000 0.216 230 A C 2.248 179.890 177.584 0.097 0.000 1.186 230 A CA 2.103 54.214 52.037 0.124 0.000 0.620 230 A CB -0.686 18.363 19.000 0.082 0.000 0.822 230 A HN 0.222 nan 8.150 nan 0.000 0.443 231 K N 0.205 120.661 120.400 0.094 0.000 2.097 231 K HA 0.062 4.520 4.320 0.230 0.000 0.205 231 K C 1.949 178.599 176.600 0.083 0.000 1.050 231 K CA 1.566 57.900 56.287 0.078 0.000 0.938 231 K CB -0.597 31.945 32.500 0.070 0.000 0.718 231 K HN 0.318 nan 8.250 nan 0.000 0.442 232 A N 1.047 123.929 122.820 0.104 0.000 1.908 232 A HA -0.202 4.256 4.320 0.230 0.000 0.218 232 A C 1.961 179.577 177.584 0.054 0.000 1.181 232 A CA 1.943 54.030 52.037 0.083 0.000 0.627 232 A CB -0.473 18.590 19.000 0.104 0.000 0.818 232 A HN 0.382 nan 8.150 nan 0.000 0.445 233 K N -0.599 119.833 120.400 0.054 0.000 2.057 233 K HA -0.184 4.274 4.320 0.230 0.000 0.207 233 K C 2.133 178.756 176.600 0.040 0.000 1.049 233 K CA 1.408 57.715 56.287 0.034 0.000 0.931 233 K CB -0.180 32.340 32.500 0.032 0.000 0.714 233 K HN 0.732 nan 8.250 nan 0.000 0.440 234 E N 1.245 121.475 120.200 0.049 0.000 2.118 234 E HA -0.177 4.312 4.350 0.230 0.000 0.195 234 E C 1.635 178.267 176.600 0.053 0.000 0.992 234 E CA 1.602 58.030 56.400 0.047 0.000 0.804 234 E CB 0.129 29.858 29.700 0.049 0.000 0.741 234 E HN 0.235 nan 8.360 nan 0.000 0.458 235 V N -3.650 116.300 119.914 0.059 0.000 3.649 235 V HA 0.450 4.708 4.120 0.230 0.000 0.275 235 V C 1.132 177.263 176.094 0.061 0.000 1.281 235 V CA 0.687 63.029 62.300 0.071 0.000 1.143 235 V CB 0.491 32.366 31.823 0.087 0.000 0.892 235 V HN 0.342 nan 8.190 nan 0.000 0.441 236 G N -0.626 108.200 108.800 0.043 0.000 2.613 236 G HA2 0.131 4.230 3.960 0.230 0.000 0.199 236 G HA3 0.131 4.230 3.960 0.230 0.000 0.199 236 G C 0.401 175.310 174.900 0.014 0.000 0.991 236 G CA -0.010 45.108 45.100 0.031 0.000 0.756 236 G HN 1.312 nan 8.290 nan 0.000 0.515 237 A N 1.075 123.900 122.820 0.007 0.000 2.511 237 A HA 0.560 5.019 4.320 0.230 0.000 0.242 237 A C 1.622 179.194 177.584 -0.019 0.000 1.069 237 A CA 1.582 53.609 52.037 -0.016 0.000 0.763 237 A CB 0.286 19.266 19.000 -0.035 0.000 1.001 237 A HN 1.245 nan 8.150 nan 0.000 0.498 238 T N -0.412 114.127 114.554 -0.025 0.000 3.057 238 T HA 0.274 4.762 4.350 0.230 0.000 0.254 238 T C 0.358 175.033 174.700 -0.042 0.000 1.094 238 T CA 0.816 62.903 62.100 -0.022 0.000 1.088 238 T CB -0.095 68.767 68.868 -0.010 0.000 0.934 238 T HN 0.736 nan 8.240 nan 0.000 0.497 239 E N -0.911 119.243 120.200 -0.077 0.000 2.375 239 E HA 0.545 5.033 4.350 0.230 0.000 0.280 239 E C -1.775 174.696 176.600 -0.215 0.000 0.972 239 E CA -0.971 55.359 56.400 -0.116 0.000 0.782 239 E CB 2.180 31.826 29.700 -0.090 0.000 1.229 239 E HN 0.139 nan 8.360 nan 0.000 0.439 240 C N 1.466 120.559 119.300 -0.344 0.000 2.626 240 C HA 0.746 5.345 4.460 0.230 0.000 0.310 240 C C -0.646 173.973 174.990 -0.618 0.000 1.191 240 C CA -0.690 57.919 59.018 -0.683 0.000 1.517 240 C CB 1.182 28.085 27.740 -1.394 0.000 2.102 240 C HN 0.534 nan 8.230 nan 0.000 0.479 241 V N 1.098 120.733 119.914 -0.464 0.000 2.789 241 V HA 0.697 4.956 4.120 0.230 0.000 0.311 241 V C -0.889 175.307 176.094 0.170 0.000 1.073 241 V CA -0.434 61.826 62.300 -0.067 0.000 0.921 241 V CB 1.933 33.726 31.823 -0.049 0.000 1.009 241 V HN 0.820 nan 8.190 nan 0.000 0.426 242 N N 4.282 123.250 118.700 0.447 0.000 2.469 242 N HA 0.533 5.411 4.740 0.230 0.000 0.253 242 N C -2.003 173.753 175.510 0.409 0.000 0.970 242 N CA -2.364 50.950 53.050 0.440 0.000 0.940 242 N CB 2.120 40.838 38.487 0.386 0.000 1.128 242 N HN 0.373 nan 8.380 nan 0.000 0.503 243 P HA -0.133 nan 4.420 nan 0.000 0.218 243 P C 0.645 178.119 177.300 0.290 0.000 1.146 243 P CA 1.372 64.630 63.100 0.264 0.000 0.813 243 P CB 0.338 32.139 31.700 0.170 0.000 0.778 244 Q N -1.115 118.809 119.800 0.207 0.000 2.436 244 Q HA -0.114 4.364 4.340 0.230 0.000 0.209 244 Q C 0.949 177.008 176.000 0.098 0.000 0.965 244 Q CA 0.758 56.641 55.803 0.133 0.000 0.910 244 Q CB -0.336 28.454 28.738 0.088 0.000 0.980 244 Q HN 0.308 nan 8.270 nan 0.000 0.491 245 D N -0.842 119.614 120.400 0.094 0.000 2.355 245 D HA -0.018 4.760 4.640 0.230 0.000 0.218 245 D C -0.550 175.568 176.300 -0.304 0.000 1.004 245 D CA 0.651 54.561 54.000 -0.150 0.000 0.880 245 D CB 0.244 40.849 40.800 -0.325 0.000 0.911 245 D HN 0.161 nan 8.370 nan 0.000 0.528 246 Y N -0.011 120.311 120.300 0.037 0.000 2.446 246 Y HA 0.307 4.997 4.550 0.234 0.000 0.338 246 Y C 1.491 177.407 175.900 0.026 0.000 1.055 246 Y CA -0.847 57.271 58.100 0.029 0.000 1.101 246 Y CB 1.654 40.132 38.460 0.029 0.000 1.221 246 Y HN -0.404 nan 8.280 nan 0.000 0.460 247 K N 1.223 121.719 120.400 0.159 0.000 2.228 247 K HA -0.008 4.451 4.320 0.230 0.000 0.202 247 K C 0.279 176.939 176.600 0.100 0.000 1.051 247 K CA 0.658 57.005 56.287 0.101 0.000 0.960 247 K CB 0.212 32.749 32.500 0.063 0.000 0.743 247 K HN 0.540 nan 8.250 nan 0.000 0.458 248 K N 1.461 121.934 120.400 0.122 0.000 2.139 248 K HA 0.341 4.800 4.320 0.230 0.000 0.243 248 K C -2.949 173.687 176.600 0.061 0.000 0.983 248 K CA -2.329 54.002 56.287 0.073 0.000 0.890 248 K CB 0.794 33.327 32.500 0.054 0.000 1.090 248 K HN -0.335 nan 8.250 nan 0.000 0.445 249 P HA 0.005 nan 4.420 nan 0.000 0.266 249 P C 0.477 177.769 177.300 -0.012 0.000 1.195 249 P CA -0.239 62.873 63.100 0.020 0.000 0.768 249 P CB 0.348 32.053 31.700 0.009 0.000 0.838 250 I N 2.556 123.122 120.570 -0.005 0.000 2.614 250 I HA -0.238 4.071 4.170 0.230 0.000 0.258 250 I C 2.200 178.300 176.117 -0.028 0.000 1.189 250 I CA 1.339 62.597 61.300 -0.069 0.000 1.462 250 I CB -0.617 37.370 38.000 -0.021 0.000 1.092 250 I HN 0.407 nan 8.210 nan 0.000 0.442 251 Q N -0.140 119.671 119.800 0.019 0.000 2.124 251 Q HA -0.284 4.195 4.340 0.230 0.000 0.202 251 Q C 2.029 178.008 176.000 -0.034 0.000 0.977 251 Q CA 1.943 57.751 55.803 0.008 0.000 0.850 251 Q CB -0.757 27.969 28.738 -0.021 0.000 0.901 251 Q HN 0.677 nan 8.270 nan 0.000 0.429 252 E N 0.769 120.943 120.200 -0.043 0.000 2.072 252 E HA -0.139 4.350 4.350 0.230 0.000 0.191 252 E C 2.086 178.647 176.600 -0.066 0.000 0.985 252 E CA 1.196 57.567 56.400 -0.047 0.000 0.801 252 E CB 0.159 29.840 29.700 -0.031 0.000 0.750 252 E HN 0.276 nan 8.360 nan 0.000 0.452 253 V N 1.415 121.263 119.914 -0.110 0.000 2.255 253 V HA -0.296 3.962 4.120 0.230 0.000 0.247 253 V C 2.472 178.482 176.094 -0.140 0.000 1.051 253 V CA 1.697 63.894 62.300 -0.172 0.000 1.018 253 V CB -0.496 31.073 31.823 -0.423 0.000 0.641 253 V HN 0.345 nan 8.190 nan 0.000 0.445 254 L N -0.490 120.656 121.223 -0.128 0.000 2.141 254 L HA -0.148 4.331 4.340 0.230 0.000 0.209 254 L C 2.610 179.445 176.870 -0.060 0.000 1.094 254 L CA 1.739 56.525 54.840 -0.090 0.000 0.763 254 L CB -0.892 41.136 42.059 -0.052 0.000 0.908 254 L HN 0.358 nan 8.230 nan 0.000 0.437 255 T N -0.271 114.249 114.554 -0.056 0.000 2.746 255 T HA -0.186 4.302 4.350 0.230 0.000 0.267 255 T C 1.661 176.333 174.700 -0.047 0.000 1.039 255 T CA 1.693 63.759 62.100 -0.056 0.000 1.142 255 T CB -0.162 68.669 68.868 -0.062 0.000 0.866 255 T HN 0.535 nan 8.240 nan 0.000 0.444 256 E N 1.729 121.903 120.200 -0.044 0.000 2.051 256 E HA -0.102 4.386 4.350 0.230 0.000 0.192 256 E C 2.049 178.634 176.600 -0.025 0.000 0.991 256 E CA 1.269 57.651 56.400 -0.030 0.000 0.799 256 E CB -0.709 28.978 29.700 -0.021 0.000 0.748 256 E HN 0.412 nan 8.360 nan 0.000 0.449 257 M N 1.154 120.734 119.600 -0.034 0.000 2.213 257 M HA -0.083 4.535 4.480 0.230 0.000 0.263 257 M C 1.704 177.993 176.300 -0.019 0.000 1.062 257 M CA 1.858 57.142 55.300 -0.027 0.000 1.105 257 M CB -0.262 32.312 32.600 -0.044 0.000 1.385 257 M HN 0.302 nan 8.290 nan 0.000 0.417 258 S N -0.862 114.824 115.700 -0.022 0.000 2.614 258 S HA 0.138 4.746 4.470 0.230 0.000 0.230 258 S C 0.296 174.891 174.600 -0.008 0.000 0.952 258 S CA -0.495 57.699 58.200 -0.011 0.000 0.949 258 S CB -0.406 62.785 63.200 -0.014 0.000 0.786 258 S HN 0.492 nan 8.310 nan 0.000 0.478 259 N N 1.459 120.152 118.700 -0.012 0.000 2.727 259 N HA -0.177 4.701 4.740 0.230 0.000 0.249 259 N C 0.715 176.215 175.510 -0.016 0.000 1.048 259 N CA 1.078 54.123 53.050 -0.009 0.000 0.714 259 N CB -1.686 36.803 38.487 0.003 0.000 0.959 259 N HN 1.073 nan 8.380 nan 0.000 0.544 260 G N -2.080 106.698 108.800 -0.035 0.000 2.173 260 G HA2 0.355 4.453 3.960 0.230 0.000 0.142 260 G HA3 0.355 4.453 3.960 0.230 0.000 0.142 260 G C 0.285 175.126 174.900 -0.099 0.000 1.019 260 G CA 0.358 45.422 45.100 -0.060 0.000 0.699 260 G HN 1.444 nan 8.290 nan 0.000 0.495 261 G N -1.862 106.887 108.800 -0.086 0.000 2.465 261 G HA2 0.503 4.601 3.960 0.230 0.000 0.681 261 G HA3 0.503 4.601 3.960 0.230 0.000 0.681 261 G C -0.025 174.821 174.900 -0.090 0.000 1.340 261 G CA 0.150 45.183 45.100 -0.112 0.000 0.884 261 G HN 1.899 nan 8.290 nan 0.000 0.650 262 V N -0.847 119.022 119.914 -0.074 0.000 3.083 262 V HA 0.607 4.866 4.120 0.230 0.000 0.306 262 V C 1.127 177.167 176.094 -0.090 0.000 1.077 262 V CA 0.636 62.915 62.300 -0.035 0.000 1.073 262 V CB 1.583 33.416 31.823 0.016 0.000 1.081 262 V HN 0.728 nan 8.190 nan 0.000 0.474 263 D N 1.000 121.362 120.400 -0.064 0.000 2.123 263 D HA 0.058 4.836 4.640 0.230 0.000 0.200 263 D C -0.056 175.805 176.300 -0.733 0.000 0.976 263 D CA 1.976 55.795 54.000 -0.302 0.000 0.831 263 D CB 0.078 40.749 40.800 -0.215 0.000 0.974 263 D HN 0.572 nan 8.370 nan 0.000 0.469 264 F N -0.090 119.867 119.950 0.011 0.000 2.561 264 F HA 0.248 4.907 4.527 0.220 0.000 0.313 264 F C 0.037 175.760 175.800 -0.129 0.000 1.126 264 F CA -0.994 56.944 58.000 -0.103 0.000 0.918 264 F CB 2.110 41.090 39.000 -0.033 0.000 1.199 264 F HN -0.311 nan 8.300 nan 0.000 0.444 265 S N 1.582 117.182 115.700 -0.167 0.000 2.568 265 S HA 0.883 5.492 4.470 0.230 0.000 0.293 265 S C -1.407 172.958 174.600 -0.393 0.000 1.089 265 S CA -0.706 57.461 58.200 -0.056 0.000 0.945 265 S CB 1.829 65.080 63.200 0.084 0.000 1.077 265 S HN 0.341 nan 8.310 nan 0.000 0.485 266 F N 0.516 120.611 119.950 0.243 0.000 2.539 266 F HA 0.473 5.153 4.527 0.255 0.000 0.318 266 F C 0.144 176.076 175.800 0.221 0.000 1.135 266 F CA -0.620 57.493 58.000 0.189 0.000 0.915 266 F CB 1.955 41.041 39.000 0.143 0.000 1.176 266 F HN 0.608 nan 8.300 nan 0.000 0.440 267 E N 3.090 123.443 120.200 0.255 0.000 2.081 267 E HA 0.409 4.898 4.350 0.230 0.000 0.281 267 E C -0.804 175.918 176.600 0.205 0.000 0.986 267 E CA -0.115 56.388 56.400 0.171 0.000 0.796 267 E CB 1.520 31.248 29.700 0.046 0.000 1.085 267 E HN 0.522 nan 8.360 nan 0.000 0.398 268 V N 6.441 126.493 119.914 0.230 0.000 2.778 268 V HA 0.230 4.488 4.120 0.230 0.000 0.356 268 V C 0.758 176.953 176.094 0.168 0.000 1.283 268 V CA -0.085 62.326 62.300 0.184 0.000 1.247 268 V CB -0.421 31.502 31.823 0.166 0.000 1.408 268 V HN 0.605 nan 8.190 nan 0.000 0.620 269 I N 0.407 121.075 120.570 0.163 0.000 3.669 269 I HA 0.595 4.903 4.170 0.230 0.000 0.255 269 I C 1.546 177.758 176.117 0.158 0.000 1.144 269 I CA 0.697 62.092 61.300 0.158 0.000 1.447 269 I CB 0.570 38.666 38.000 0.162 0.000 1.622 269 I HN 0.428 nan 8.210 nan 0.000 0.435 270 G N 2.400 111.272 108.800 0.120 0.000 2.327 270 G HA2 -0.118 3.980 3.960 0.230 0.000 0.159 270 G HA3 -0.118 3.980 3.960 0.230 0.000 0.159 270 G C -0.294 174.630 174.900 0.041 0.000 1.056 270 G CA -0.652 44.498 45.100 0.083 0.000 0.751 270 G HN 0.229 nan 8.290 nan 0.000 0.488 271 R N -0.710 119.816 120.500 0.043 0.000 2.686 271 R HA 0.642 5.120 4.340 0.230 0.000 0.286 271 R C 1.572 177.883 176.300 0.018 0.000 0.969 271 R CA -0.993 55.123 56.100 0.028 0.000 0.898 271 R CB 1.336 31.662 30.300 0.045 0.000 1.183 271 R HN 0.075 nan 8.270 nan 0.000 0.456 272 L N 1.812 123.042 121.223 0.012 0.000 2.083 272 L HA -0.234 4.244 4.340 0.230 0.000 0.209 272 L C 1.988 178.872 176.870 0.023 0.000 1.083 272 L CA 1.604 56.456 54.840 0.020 0.000 0.752 272 L CB -0.410 41.658 42.059 0.015 0.000 0.899 272 L HN 0.805 nan 8.230 nan 0.000 0.433 273 D N -0.386 120.023 120.400 0.014 0.000 2.144 273 D HA -0.201 4.577 4.640 0.230 0.000 0.199 273 D C 1.819 178.102 176.300 -0.028 0.000 0.984 273 D CA 2.069 56.071 54.000 0.003 0.000 0.834 273 D CB -0.427 40.382 40.800 0.014 0.000 0.955 273 D HN 0.412 nan 8.370 nan 0.000 0.465 274 T N -1.231 113.303 114.554 -0.034 0.000 2.951 274 T HA -0.023 4.465 4.350 0.230 0.000 0.268 274 T C 2.326 176.894 174.700 -0.219 0.000 1.073 274 T CA 0.562 62.580 62.100 -0.136 0.000 1.134 274 T CB -0.366 68.476 68.868 -0.043 0.000 0.884 274 T HN 0.074 nan 8.240 nan 0.000 0.479 275 M N 0.955 120.519 119.600 -0.060 0.000 2.086 275 M HA -0.047 4.571 4.480 0.230 0.000 0.261 275 M C 2.447 178.776 176.300 0.049 0.000 1.067 275 M CA 1.357 56.687 55.300 0.049 0.000 1.116 275 M CB -0.583 32.112 32.600 0.159 0.000 1.348 275 M HN 0.142 nan 8.290 nan 0.000 0.407 276 V N -0.419 119.499 119.914 0.007 0.000 2.379 276 V HA -0.204 4.054 4.120 0.230 0.000 0.245 276 V C 2.302 178.274 176.094 -0.204 0.000 1.044 276 V CA 2.074 64.313 62.300 -0.102 0.000 1.036 276 V CB -1.041 30.755 31.823 -0.046 0.000 0.664 276 V HN 0.487 nan 8.190 nan 0.000 0.453 277 T N 0.644 115.083 114.554 -0.193 0.000 2.684 277 T HA -0.191 4.298 4.350 0.230 0.000 0.267 277 T C 2.082 176.589 174.700 -0.322 0.000 1.036 277 T CA 1.792 63.765 62.100 -0.211 0.000 1.148 277 T CB -0.424 68.348 68.868 -0.159 0.000 0.863 277 T HN 0.571 nan 8.240 nan 0.000 0.436 278 A N 1.111 123.588 122.820 -0.572 0.000 1.902 278 A HA -0.010 4.448 4.320 0.230 0.000 0.217 278 A C 2.237 179.643 177.584 -0.295 0.000 1.181 278 A CA 1.310 53.006 52.037 -0.569 0.000 0.623 278 A CB -0.776 17.824 19.000 -0.666 0.000 0.818 278 A HN 0.419 nan 8.150 nan 0.000 0.443 279 L N -0.209 120.790 121.223 -0.374 0.000 2.017 279 L HA -0.105 4.373 4.340 0.230 0.000 0.208 279 L C 2.555 179.194 176.870 -0.385 0.000 1.073 279 L CA 2.649 57.169 54.840 -0.534 0.000 0.745 279 L CB -0.820 40.609 42.059 -1.050 0.000 0.894 279 L HN 0.321 nan 8.230 nan 0.000 0.432 280 S N -1.303 114.207 115.700 -0.317 0.000 2.399 280 S HA -0.216 4.392 4.470 0.230 0.000 0.231 280 S C 2.285 176.785 174.600 -0.167 0.000 1.022 280 S CA 1.291 59.354 58.200 -0.230 0.000 0.983 280 S CB -0.830 62.263 63.200 -0.177 0.000 0.803 280 S HN 0.796 nan 8.310 nan 0.000 0.480 281 C N 1.041 120.270 119.300 -0.118 0.000 2.500 281 C HA 0.400 4.998 4.460 0.230 0.000 0.273 281 C C 1.394 176.333 174.990 -0.085 0.000 1.428 281 C CA -1.424 57.561 59.018 -0.055 0.000 1.766 281 C CB -2.338 25.444 27.740 0.070 0.000 1.817 281 C HN 0.533 nan 8.230 nan 0.000 0.543 282 C N 2.576 121.792 119.300 -0.140 0.000 2.652 282 C HA 0.256 4.854 4.460 0.230 0.000 0.412 282 C C 0.753 175.598 174.990 -0.242 0.000 1.294 282 C CA 0.031 58.937 59.018 -0.187 0.000 2.127 282 C CB -0.131 27.474 27.740 -0.226 0.000 2.691 282 C HN 0.632 nan 8.230 nan 0.000 0.615 283 Q N 2.134 121.745 119.800 -0.315 0.000 2.315 283 Q HA -0.036 4.442 4.340 0.230 0.000 0.289 283 Q C 1.302 177.035 176.000 -0.446 0.000 1.044 283 Q CA 0.635 56.169 55.803 -0.449 0.000 0.920 283 Q CB 0.547 28.822 28.738 -0.771 0.000 1.214 283 Q HN 0.942 nan 8.270 nan 0.000 0.392 284 E N 2.949 122.939 120.200 -0.350 0.000 2.268 284 E HA -0.137 4.351 4.350 0.230 0.000 0.195 284 E C 0.968 177.422 176.600 -0.244 0.000 0.995 284 E CA 1.168 57.411 56.400 -0.261 0.000 0.836 284 E CB 0.029 29.615 29.700 -0.190 0.000 0.763 284 E HN 0.566 nan 8.360 nan 0.000 0.491 285 A N 0.459 123.092 122.820 -0.311 0.000 2.063 285 A HA 0.068 4.526 4.320 0.230 0.000 0.211 285 A C 1.143 178.673 177.584 -0.090 0.000 1.177 285 A CA 0.627 52.562 52.037 -0.171 0.000 0.759 285 A CB -0.185 18.763 19.000 -0.087 0.000 0.857 285 A HN 0.546 nan 8.150 nan 0.000 0.468 286 Y N -3.323 116.913 120.300 -0.107 0.000 2.729 286 Y HA 0.511 5.197 4.550 0.226 0.000 0.266 286 Y C 0.669 176.455 175.900 -0.190 0.000 1.064 286 Y CA -1.151 56.875 58.100 -0.123 0.000 1.251 286 Y CB -0.803 37.592 38.460 -0.108 0.000 1.379 286 Y HN 0.089 nan 8.280 nan 0.000 0.569 287 G N 1.357 109.997 108.800 -0.267 0.000 2.594 287 G HA2 0.461 4.559 3.960 0.230 0.000 0.243 287 G HA3 0.461 4.559 3.960 0.230 0.000 0.243 287 G C -1.010 173.760 174.900 -0.216 0.000 1.229 287 G CA -0.120 44.816 45.100 -0.274 0.000 0.843 287 G HN 0.115 nan 8.290 nan 0.000 0.578 288 V N 0.269 120.023 119.914 -0.266 0.000 2.588 288 V HA 0.615 4.873 4.120 0.230 0.000 0.304 288 V C -0.057 175.954 176.094 -0.138 0.000 1.042 288 V CA -0.737 61.483 62.300 -0.132 0.000 0.877 288 V CB 1.879 33.691 31.823 -0.017 0.000 0.996 288 V HN 0.811 nan 8.190 nan 0.000 0.425 289 S N 3.306 118.959 115.700 -0.078 0.000 2.532 289 S HA 0.792 5.400 4.470 0.230 0.000 0.299 289 S C -1.041 173.595 174.600 0.060 0.000 1.105 289 S CA -0.433 57.720 58.200 -0.078 0.000 1.018 289 S CB 1.610 64.745 63.200 -0.108 0.000 1.021 289 S HN 0.487 nan 8.310 nan 0.000 0.483 290 V N 6.268 126.128 119.914 -0.089 0.000 2.448 290 V HA 0.492 4.750 4.120 0.230 0.000 0.295 290 V C -0.207 175.940 176.094 0.088 0.000 1.025 290 V CA -0.700 61.605 62.300 0.008 0.000 0.859 290 V CB 1.483 33.301 31.823 -0.009 0.000 0.988 290 V HN 0.826 nan 8.190 nan 0.000 0.431 291 I N 4.800 125.401 120.570 0.053 0.000 2.352 291 I HA 0.233 4.541 4.170 0.230 0.000 0.290 291 I C 0.713 176.853 176.117 0.038 0.000 1.036 291 I CA 0.072 61.391 61.300 0.033 0.000 1.336 291 I CB 1.427 39.374 38.000 -0.089 0.000 1.407 291 I HN 0.412 nan 8.210 nan 0.000 0.497 292 V N 4.997 124.964 119.914 0.088 0.000 3.219 292 V HA 0.173 4.432 4.120 0.230 0.000 0.240 292 V C 1.302 177.444 176.094 0.080 0.000 1.222 292 V CA 0.294 62.647 62.300 0.089 0.000 1.181 292 V CB 0.080 31.982 31.823 0.131 0.000 0.941 292 V HN 0.856 nan 8.190 nan 0.000 0.471 293 G N 0.688 109.544 108.800 0.092 0.000 2.614 293 G HA2 0.377 4.476 3.960 0.230 0.000 0.239 293 G HA3 0.377 4.476 3.960 0.230 0.000 0.239 293 G C -0.595 174.349 174.900 0.073 0.000 1.240 293 G CA 0.062 45.225 45.100 0.105 0.000 0.842 293 G HN 0.113 nan 8.290 nan 0.000 0.584 294 V N 3.970 123.951 119.914 0.113 0.000 2.435 294 V HA 0.387 4.646 4.120 0.230 0.000 0.290 294 V C -1.592 174.464 176.094 -0.063 0.000 1.030 294 V CA -1.212 61.113 62.300 0.042 0.000 0.881 294 V CB 1.760 33.652 31.823 0.116 0.000 0.983 294 V HN 0.700 nan 8.190 nan 0.000 0.445 295 P HA 0.498 nan 4.420 nan 0.000 0.281 295 P C -2.949 174.269 177.300 -0.136 0.000 1.281 295 P CA -2.335 60.709 63.100 -0.094 0.000 0.811 295 P CB 0.613 32.276 31.700 -0.062 0.000 1.154 296 P HA 0.210 nan 4.420 nan 0.000 0.281 296 P C -0.614 176.645 177.300 -0.068 0.000 1.249 296 P CA -0.176 62.860 63.100 -0.106 0.000 0.810 296 P CB 0.027 31.680 31.700 -0.077 0.000 1.008 297 D N 0.778 121.143 120.400 -0.059 0.000 2.488 297 D HA 0.056 4.834 4.640 0.230 0.000 0.238 297 D C 0.107 176.390 176.300 -0.028 0.000 1.138 297 D CA 1.134 55.113 54.000 -0.036 0.000 0.873 297 D CB -0.098 40.687 40.800 -0.024 0.000 1.183 297 D HN 0.327 nan 8.370 nan 0.000 0.458 298 S N 0.539 116.224 115.700 -0.024 0.000 3.261 298 S HA -0.190 4.419 4.470 0.230 0.000 0.287 298 S C -0.400 174.188 174.600 -0.019 0.000 1.281 298 S CA 0.455 58.644 58.200 -0.018 0.000 1.053 298 S CB -0.994 62.198 63.200 -0.013 0.000 1.251 298 S HN 0.647 nan 8.310 nan 0.000 0.659 299 Q N 1.409 121.195 119.800 -0.024 0.000 2.271 299 Q HA 0.472 4.951 4.340 0.230 0.000 0.258 299 Q C 0.053 176.041 176.000 -0.021 0.000 0.936 299 Q CA -0.102 55.689 55.803 -0.020 0.000 0.909 299 Q CB 0.808 29.534 28.738 -0.020 0.000 1.253 299 Q HN 0.515 nan 8.270 nan 0.000 0.440 300 N N 1.722 120.414 118.700 -0.013 0.000 2.487 300 N HA 0.410 5.288 4.740 0.230 0.000 0.292 300 N C -0.385 175.125 175.510 0.001 0.000 1.108 300 N CA -0.577 52.466 53.050 -0.011 0.000 0.956 300 N CB 1.092 39.575 38.487 -0.007 0.000 1.176 300 N HN 0.281 nan 8.380 nan 0.000 0.484 301 L N -0.544 120.685 121.223 0.010 0.000 2.416 301 L HA 0.630 5.108 4.340 0.230 0.000 0.262 301 L C 0.293 177.190 176.870 0.045 0.000 1.093 301 L CA -0.411 54.451 54.840 0.037 0.000 0.801 301 L CB 1.079 43.182 42.059 0.073 0.000 1.191 301 L HN 0.287 nan 8.230 nan 0.000 0.459 302 S N 1.637 117.365 115.700 0.046 0.000 2.473 302 S HA 0.903 5.512 4.470 0.230 0.000 0.307 302 S C -0.586 174.040 174.600 0.044 0.000 1.094 302 S CA -0.644 57.579 58.200 0.038 0.000 1.070 302 S CB 0.691 63.903 63.200 0.019 0.000 1.019 302 S HN 0.859 nan 8.310 nan 0.000 0.480 303 M N 3.058 122.684 119.600 0.044 0.000 2.578 303 M HA 0.581 5.199 4.480 0.230 0.000 0.276 303 M C -1.239 175.060 176.300 -0.002 0.000 1.245 303 M CA -0.771 54.537 55.300 0.014 0.000 0.871 303 M CB 1.114 33.732 32.600 0.030 0.000 1.722 303 M HN 0.390 nan 8.290 nan 0.000 0.473 304 N N 2.333 121.010 118.700 -0.038 0.000 2.414 304 N HA 0.420 5.298 4.740 0.230 0.000 0.256 304 N C -2.031 173.450 175.510 -0.048 0.000 1.029 304 N CA -1.785 51.242 53.050 -0.039 0.000 0.948 304 N CB 1.293 39.750 38.487 -0.050 0.000 1.102 304 N HN 0.584 nan 8.380 nan 0.000 0.496 305 P HA -0.085 nan 4.420 nan 0.000 0.234 305 P C 1.443 178.719 177.300 -0.040 0.000 1.167 305 P CA 0.498 63.587 63.100 -0.019 0.000 0.763 305 P CB 0.288 31.991 31.700 0.005 0.000 0.835 306 M N -0.627 118.945 119.600 -0.047 0.000 2.267 306 M HA -0.096 4.522 4.480 0.230 0.000 0.263 306 M C 2.083 178.333 176.300 -0.084 0.000 1.063 306 M CA 1.170 56.436 55.300 -0.057 0.000 1.090 306 M CB -1.415 31.153 32.600 -0.053 0.000 1.392 306 M HN 0.042 nan 8.290 nan 0.000 0.422 307 L N -0.773 120.382 121.223 -0.113 0.000 2.131 307 L HA -0.226 4.252 4.340 0.230 0.000 0.210 307 L C 2.239 179.014 176.870 -0.159 0.000 1.092 307 L CA 0.964 55.706 54.840 -0.164 0.000 0.759 307 L CB -0.541 41.373 42.059 -0.240 0.000 0.903 307 L HN 0.290 nan 8.230 nan 0.000 0.435 308 L N -1.264 119.890 121.223 -0.114 0.000 2.202 308 L HA -0.104 4.375 4.340 0.230 0.000 0.205 308 L C 2.390 179.229 176.870 -0.052 0.000 1.083 308 L CA 0.499 55.295 54.840 -0.073 0.000 0.790 308 L CB -0.288 41.762 42.059 -0.015 0.000 0.942 308 L HN 0.185 nan 8.230 nan 0.000 0.452 309 L N 0.103 121.299 121.223 -0.045 0.000 2.127 309 L HA -0.208 4.271 4.340 0.230 0.000 0.211 309 L C 2.802 179.648 176.870 -0.041 0.000 1.089 309 L CA 1.555 56.375 54.840 -0.033 0.000 0.757 309 L CB -0.446 41.596 42.059 -0.029 0.000 0.899 309 L HN 0.396 nan 8.230 nan 0.000 0.434 310 S N -1.156 114.508 115.700 -0.060 0.000 2.447 310 S HA -0.009 4.600 4.470 0.230 0.000 0.233 310 S C 1.513 176.076 174.600 -0.062 0.000 1.006 310 S CA 0.854 59.016 58.200 -0.064 0.000 0.957 310 S CB 0.207 63.355 63.200 -0.088 0.000 0.773 310 S HN 0.559 nan 8.310 nan 0.000 0.507 311 G N 0.415 109.178 108.800 -0.063 0.000 2.613 311 G HA2 -0.088 4.011 3.960 0.230 0.000 0.199 311 G HA3 -0.088 4.011 3.960 0.230 0.000 0.199 311 G C 0.064 174.927 174.900 -0.062 0.000 0.991 311 G CA -0.675 44.396 45.100 -0.048 0.000 0.756 311 G HN 0.430 nan 8.290 nan 0.000 0.515 312 R N 0.793 121.233 120.500 -0.101 0.000 2.734 312 R HA 0.467 4.945 4.340 0.230 0.000 0.266 312 R C -0.377 175.890 176.300 -0.056 0.000 1.044 312 R CA 0.805 56.834 56.100 -0.119 0.000 1.128 312 R CB 0.328 30.515 30.300 -0.189 0.000 1.010 312 R HN 0.133 nan 8.270 nan 0.000 0.461 313 T N 1.644 116.176 114.554 -0.037 0.000 2.807 313 T HA 0.252 4.740 4.350 0.230 0.000 0.279 313 T C -1.334 173.426 174.700 0.101 0.000 0.993 313 T CA -0.495 61.626 62.100 0.036 0.000 0.970 313 T CB 0.916 69.805 68.868 0.035 0.000 0.950 313 T HN 0.408 nan 8.240 nan 0.000 0.441 314 W N 3.785 125.048 121.300 -0.061 0.000 2.600 314 W HA 0.635 5.269 4.660 -0.043 0.000 0.325 314 W C -0.755 175.730 176.519 -0.057 0.000 1.034 314 W CA -1.479 55.824 57.345 -0.070 0.000 1.226 314 W CB 0.915 30.334 29.460 -0.069 0.000 1.379 314 W HN 0.566 nan 8.180 nan 0.000 0.466 315 K N 2.651 123.123 120.400 0.119 0.000 2.509 315 K HA 0.848 5.306 4.320 0.230 0.000 0.266 315 K C -0.248 176.282 176.600 -0.117 0.000 0.987 315 K CA -1.070 55.192 56.287 -0.042 0.000 0.868 315 K CB 2.442 34.944 32.500 0.002 0.000 1.421 315 K HN 0.517 nan 8.250 nan 0.000 0.444 316 G N -0.330 108.384 108.800 -0.143 0.000 2.798 316 G HA2 0.862 4.960 3.960 0.230 0.000 0.286 316 G HA3 0.862 4.960 3.960 0.230 0.000 0.286 316 G C -1.723 173.117 174.900 -0.100 0.000 1.389 316 G CA -0.709 44.315 45.100 -0.126 0.000 0.894 316 G HN 0.631 nan 8.290 nan 0.000 0.488 317 A N -0.645 122.124 122.820 -0.084 0.000 2.608 317 A HA 0.649 5.107 4.320 0.230 0.000 0.292 317 A C -1.591 175.960 177.584 -0.055 0.000 1.066 317 A CA -0.526 51.463 52.037 -0.081 0.000 0.676 317 A CB 1.255 20.227 19.000 -0.047 0.000 1.277 317 A HN 0.631 nan 8.150 nan 0.000 0.413 318 I N 1.216 121.753 120.570 -0.055 0.000 2.392 318 I HA 0.433 4.742 4.170 0.230 0.000 0.295 318 I C 0.503 176.788 176.117 0.280 0.000 0.985 318 I CA -0.110 61.243 61.300 0.088 0.000 1.221 318 I CB 0.780 38.763 38.000 -0.029 0.000 1.366 318 I HN 0.939 nan 8.210 nan 0.000 0.467 319 F N 5.744 125.826 119.950 0.220 0.000 3.091 319 F HA -0.248 4.416 4.527 0.228 0.000 0.288 319 F C 1.247 177.151 175.800 0.174 0.000 0.907 319 F CA 0.985 59.131 58.000 0.243 0.000 1.028 319 F CB -1.208 37.847 39.000 0.091 0.000 1.022 319 F HN 0.892 nan 8.300 nan 0.000 0.665 320 G N -0.160 108.656 108.800 0.027 0.000 2.168 320 G HA2 0.076 4.174 3.960 0.230 0.000 0.257 320 G HA3 0.076 4.174 3.960 0.230 0.000 0.257 320 G C 2.275 176.955 174.900 -0.365 0.000 0.997 320 G CA 1.171 46.153 45.100 -0.196 0.000 0.708 320 G HN 2.325 nan 8.290 nan 0.000 0.520 321 G N -2.006 106.701 108.800 -0.155 0.000 2.184 321 G HA2 -0.225 3.873 3.960 0.230 0.000 0.264 321 G HA3 -0.225 3.873 3.960 0.230 0.000 0.264 321 G C 0.366 175.203 174.900 -0.105 0.000 0.975 321 G CA 0.547 45.558 45.100 -0.147 0.000 0.642 321 G HN 1.199 nan 8.290 nan 0.000 0.536 322 F N 1.798 121.745 119.950 -0.006 0.000 2.456 322 F HA 0.416 5.087 4.527 0.240 0.000 0.358 322 F C 1.305 177.193 175.800 0.147 0.000 1.095 322 F CA -0.288 57.722 58.000 0.017 0.000 1.216 322 F CB 0.788 39.705 39.000 -0.139 0.000 1.125 322 F HN -0.077 nan 8.300 nan 0.000 0.549 323 K N 2.368 122.959 120.400 0.319 0.000 2.402 323 K HA 0.040 4.498 4.320 0.230 0.000 0.285 323 K C 1.175 177.916 176.600 0.236 0.000 1.054 323 K CA 0.184 56.606 56.287 0.225 0.000 1.001 323 K CB 0.581 33.175 32.500 0.158 0.000 0.946 323 K HN 0.797 nan 8.250 nan 0.000 0.473 324 S N 3.469 119.286 115.700 0.194 0.000 2.345 324 S HA -0.215 4.393 4.470 0.230 0.000 0.220 324 S C 1.911 176.577 174.600 0.110 0.000 1.031 324 S CA 0.935 59.251 58.200 0.193 0.000 0.996 324 S CB -0.079 63.074 63.200 -0.078 0.000 0.882 324 S HN 0.648 nan 8.310 nan 0.000 0.445 325 K N 1.007 121.437 120.400 0.049 0.000 2.155 325 K HA -0.075 4.383 4.320 0.230 0.000 0.203 325 K C 1.426 178.053 176.600 0.045 0.000 1.052 325 K CA 1.426 57.731 56.287 0.030 0.000 0.948 325 K CB -0.180 32.326 32.500 0.009 0.000 0.728 325 K HN 0.273 nan 8.250 nan 0.000 0.448 326 D N -0.203 120.233 120.400 0.061 0.000 2.117 326 D HA -0.076 4.702 4.640 0.230 0.000 0.198 326 D C 1.801 178.134 176.300 0.056 0.000 0.982 326 D CA 1.160 55.196 54.000 0.061 0.000 0.828 326 D CB 0.010 40.856 40.800 0.078 0.000 0.967 326 D HN 0.107 nan 8.370 nan 0.000 0.464 327 S N -0.232 115.507 115.700 0.064 0.000 2.406 327 S HA -0.021 4.587 4.470 0.230 0.000 0.224 327 S C 2.318 176.871 174.600 -0.078 0.000 1.030 327 S CA 0.072 58.258 58.200 -0.024 0.000 0.958 327 S CB 0.020 63.161 63.200 -0.098 0.000 0.811 327 S HN 0.038 nan 8.310 nan 0.000 0.489 328 V N 3.133 123.052 119.914 0.008 0.000 2.287 328 V HA -0.123 4.135 4.120 0.230 0.000 0.248 328 V C -0.834 175.272 176.094 0.020 0.000 1.053 328 V CA 1.891 64.209 62.300 0.031 0.000 1.027 328 V CB -1.587 30.295 31.823 0.098 0.000 0.646 328 V HN 0.332 nan 8.190 nan 0.000 0.447 329 P HA -0.115 nan 4.420 nan 0.000 0.218 329 P C 1.554 178.869 177.300 0.025 0.000 1.149 329 P CA 1.321 64.436 63.100 0.025 0.000 0.817 329 P CB -0.029 31.684 31.700 0.023 0.000 0.785 330 K N -0.634 119.777 120.400 0.018 0.000 2.097 330 K HA -0.039 4.419 4.320 0.230 0.000 0.205 330 K C 2.032 178.660 176.600 0.046 0.000 1.050 330 K CA 1.036 57.340 56.287 0.028 0.000 0.938 330 K CB -0.654 31.864 32.500 0.030 0.000 0.718 330 K HN 0.141 nan 8.250 nan 0.000 0.442 331 L N 0.528 121.766 121.223 0.025 0.000 2.046 331 L HA -0.186 4.292 4.340 0.230 0.000 0.208 331 L C 2.302 179.288 176.870 0.192 0.000 1.077 331 L CA 0.837 55.748 54.840 0.120 0.000 0.747 331 L CB -0.430 41.622 42.059 -0.012 0.000 0.896 331 L HN -0.015 nan 8.230 nan 0.000 0.432 332 V N 0.073 120.051 119.914 0.106 0.000 2.295 332 V HA -0.315 3.943 4.120 0.230 0.000 0.246 332 V C 2.751 178.889 176.094 0.073 0.000 1.049 332 V CA 1.882 64.243 62.300 0.100 0.000 1.024 332 V CB -0.884 30.977 31.823 0.063 0.000 0.648 332 V HN 0.494 nan 8.190 nan 0.000 0.447 333 A N -0.176 122.666 122.820 0.037 0.000 1.902 333 A HA -0.252 4.206 4.320 0.230 0.000 0.217 333 A C 1.981 179.537 177.584 -0.046 0.000 1.181 333 A CA 2.014 54.049 52.037 -0.003 0.000 0.623 333 A CB -0.617 18.386 19.000 0.005 0.000 0.818 333 A HN 0.550 nan 8.150 nan 0.000 0.443 334 D N -1.056 119.333 120.400 -0.019 0.000 2.117 334 D HA -0.135 4.644 4.640 0.230 0.000 0.197 334 D C 1.582 177.651 176.300 -0.386 0.000 0.987 334 D CA 1.208 55.157 54.000 -0.084 0.000 0.829 334 D CB -0.468 40.401 40.800 0.116 0.000 0.961 334 D HN 0.464 nan 8.370 nan 0.000 0.460 335 F N 1.313 120.851 119.950 -0.687 0.000 2.134 335 F HA -0.182 4.483 4.527 0.230 0.000 0.299 335 F C 2.091 177.610 175.800 -0.468 0.000 1.097 335 F CA 1.167 58.613 58.000 -0.923 0.000 1.264 335 F CB -0.186 38.419 39.000 -0.660 0.000 1.001 335 F HN -0.179 nan 8.300 nan 0.000 0.479 336 M N 0.192 119.553 119.600 -0.398 0.000 2.296 336 M HA -0.018 4.601 4.480 0.230 0.000 0.265 336 M C 2.105 178.198 176.300 -0.346 0.000 1.064 336 M CA 1.306 56.380 55.300 -0.377 0.000 1.109 336 M CB -1.976 30.532 32.600 -0.153 0.000 1.396 336 M HN 0.308 nan 8.290 nan 0.000 0.430 337 A N -0.165 122.476 122.820 -0.298 0.000 2.307 337 A HA 0.141 4.599 4.320 0.230 0.000 0.218 337 A C 0.677 178.106 177.584 -0.258 0.000 1.228 337 A CA 0.049 51.952 52.037 -0.223 0.000 0.857 337 A CB -0.310 18.606 19.000 -0.141 0.000 0.897 337 A HN 0.458 nan 8.150 nan 0.000 0.495 338 K N -0.986 119.174 120.400 -0.401 0.000 3.192 338 K HA -0.188 4.270 4.320 0.230 0.000 0.278 338 K C 0.636 177.083 176.600 -0.255 0.000 1.164 338 K CA 1.399 57.466 56.287 -0.366 0.000 0.816 338 K CB -2.035 30.316 32.500 -0.249 0.000 1.256 338 K HN 0.648 nan 8.250 nan 0.000 0.497 339 K N -0.222 120.000 120.400 -0.297 0.000 2.305 339 K HA 0.068 4.526 4.320 0.230 0.000 0.199 339 K C 0.525 177.157 176.600 0.053 0.000 1.047 339 K CA 1.210 57.441 56.287 -0.093 0.000 0.976 339 K CB -0.004 32.491 32.500 -0.008 0.000 0.765 339 K HN 0.399 nan 8.250 nan 0.000 0.474 340 F N -1.852 118.078 119.950 -0.033 0.000 2.711 340 F HA 0.678 5.345 4.527 0.234 0.000 0.313 340 F C -1.588 174.211 175.800 -0.002 0.000 1.141 340 F CA -1.906 56.079 58.000 -0.024 0.000 0.941 340 F CB 0.834 39.753 39.000 -0.134 0.000 1.349 340 F HN -0.299 nan 8.300 nan 0.000 0.464 341 A N 1.228 124.228 122.820 0.300 0.000 2.350 341 A HA 0.790 5.248 4.320 0.230 0.000 0.324 341 A C -0.524 177.185 177.584 0.209 0.000 1.118 341 A CA -0.713 51.462 52.037 0.231 0.000 0.783 341 A CB 1.209 20.299 19.000 0.149 0.000 1.236 341 A HN 0.967 nan 8.150 nan 0.000 0.457 342 L N 0.320 121.644 121.223 0.167 0.000 2.537 342 L HA 0.105 4.584 4.340 0.230 0.000 0.224 342 L C 1.120 178.010 176.870 0.032 0.000 1.065 342 L CA 0.118 54.949 54.840 -0.015 0.000 0.860 342 L CB -0.102 41.772 42.059 -0.308 0.000 1.086 342 L HN 0.646 nan 8.230 nan 0.000 0.482 343 D N 1.098 121.543 120.400 0.075 0.000 2.158 343 D HA -0.150 4.628 4.640 0.230 0.000 0.197 343 D C -0.650 175.677 176.300 0.046 0.000 0.995 343 D CA 1.431 55.462 54.000 0.053 0.000 0.846 343 D CB -1.236 39.599 40.800 0.057 0.000 0.941 343 D HN 0.240 nan 8.370 nan 0.000 0.456 344 P HA -0.056 nan 4.420 nan 0.000 0.221 344 P C 1.423 178.759 177.300 0.060 0.000 1.145 344 P CA 0.714 63.850 63.100 0.061 0.000 0.795 344 P CB -0.026 31.722 31.700 0.080 0.000 0.775 345 L N -1.920 119.342 121.223 0.065 0.000 2.341 345 L HA 0.068 4.547 4.340 0.230 0.000 0.214 345 L C 1.067 177.965 176.870 0.046 0.000 1.115 345 L CA 0.298 55.177 54.840 0.065 0.000 0.820 345 L CB -0.312 41.795 42.059 0.080 0.000 0.944 345 L HN -0.084 nan 8.230 nan 0.000 0.452 346 I N 0.549 121.137 120.570 0.030 0.000 2.291 346 I HA 0.040 4.348 4.170 0.230 0.000 0.290 346 I C 1.241 177.358 176.117 0.000 0.000 1.050 346 I CA -0.080 61.232 61.300 0.020 0.000 1.245 346 I CB 1.488 39.493 38.000 0.007 0.000 1.405 346 I HN 0.068 nan 8.210 nan 0.000 0.478 347 T N 0.605 115.169 114.554 0.016 0.000 3.015 347 T HA 0.197 4.686 4.350 0.230 0.000 0.250 347 T C 0.373 174.850 174.700 -0.371 0.000 1.057 347 T CA 0.352 62.390 62.100 -0.103 0.000 1.066 347 T CB 0.004 68.891 68.868 0.031 0.000 0.959 347 T HN 0.514 nan 8.240 nan 0.000 0.488 348 H N -0.627 118.430 119.070 -0.022 0.000 2.974 348 H HA 0.706 5.400 4.556 0.230 0.000 0.366 348 H C -1.608 173.701 175.328 -0.033 0.000 1.155 348 H CA -0.769 55.262 56.048 -0.029 0.000 1.186 348 H CB 2.309 32.047 29.762 -0.039 0.000 1.799 348 H HN 0.030 nan 8.280 nan 0.000 0.541 349 V N 4.076 124.031 119.914 0.069 0.000 2.525 349 V HA 0.430 4.688 4.120 0.230 0.000 0.299 349 V C -0.752 175.352 176.094 0.016 0.000 1.034 349 V CA -0.545 61.771 62.300 0.026 0.000 0.863 349 V CB 1.441 33.267 31.823 0.007 0.000 0.999 349 V HN 0.493 nan 8.190 nan 0.000 0.423 350 L N 6.049 127.266 121.223 -0.010 0.000 2.371 350 L HA 0.650 5.129 4.340 0.230 0.000 0.262 350 L C -2.524 174.310 176.870 -0.060 0.000 1.006 350 L CA -2.107 52.712 54.840 -0.035 0.000 0.818 350 L CB 3.214 45.241 42.059 -0.054 0.000 1.354 350 L HN 0.369 nan 8.230 nan 0.000 0.415 351 P HA -0.027 nan 4.420 nan 0.000 0.269 351 P C 0.493 177.721 177.300 -0.120 0.000 1.215 351 P CA -0.170 62.887 63.100 -0.072 0.000 0.780 351 P CB 0.592 32.264 31.700 -0.045 0.000 0.898 352 F N 2.577 122.311 119.950 -0.361 0.000 2.202 352 F HA -0.209 4.456 4.527 0.230 0.000 0.301 352 F C 2.105 177.728 175.800 -0.296 0.000 1.082 352 F CA 2.010 59.717 58.000 -0.489 0.000 1.313 352 F CB -0.548 37.938 39.000 -0.857 0.000 1.024 352 F HN 0.407 nan 8.300 nan 0.000 0.495 353 E N 0.717 120.724 120.200 -0.322 0.000 2.267 353 E HA -0.213 4.275 4.350 0.230 0.000 0.197 353 E C 1.266 177.678 176.600 -0.314 0.000 0.998 353 E CA 1.421 57.618 56.400 -0.338 0.000 0.830 353 E CB -0.396 29.221 29.700 -0.139 0.000 0.751 353 E HN 0.437 nan 8.360 nan 0.000 0.491 354 K N 0.463 120.707 120.400 -0.260 0.000 2.596 354 K HA 0.155 4.613 4.320 0.230 0.000 0.211 354 K C 1.336 177.806 176.600 -0.216 0.000 1.046 354 K CA -0.095 56.079 56.287 -0.188 0.000 1.202 354 K CB -0.001 32.427 32.500 -0.120 0.000 0.925 354 K HN 0.284 nan 8.250 nan 0.000 0.486 355 I N 1.146 121.502 120.570 -0.356 0.000 2.151 355 I HA -0.392 3.916 4.170 0.230 0.000 0.243 355 I C 1.502 177.577 176.117 -0.069 0.000 1.080 355 I CA 1.574 62.671 61.300 -0.337 0.000 1.339 355 I CB 0.113 37.704 38.000 -0.682 0.000 1.039 355 I HN 0.335 nan 8.210 nan 0.000 0.409 356 N N 0.659 119.326 118.700 -0.056 0.000 2.166 356 N HA -0.266 4.612 4.740 0.230 0.000 0.186 356 N C 1.741 177.292 175.510 0.068 0.000 1.019 356 N CA 1.621 54.710 53.050 0.065 0.000 0.856 356 N CB -0.388 38.110 38.487 0.018 0.000 0.993 356 N HN 0.560 nan 8.380 nan 0.000 0.426 357 E N 0.450 120.644 120.200 -0.010 0.000 2.077 357 E HA -0.127 4.361 4.350 0.230 0.000 0.193 357 E C 1.948 178.519 176.600 -0.049 0.000 0.989 357 E CA 1.245 57.627 56.400 -0.030 0.000 0.800 357 E CB -0.244 29.423 29.700 -0.055 0.000 0.746 357 E HN 0.344 nan 8.360 nan 0.000 0.452 358 G N 0.061 108.822 108.800 -0.064 0.000 2.440 358 G HA2 -0.259 3.840 3.960 0.230 0.000 0.218 358 G HA3 -0.259 3.840 3.960 0.230 0.000 0.218 358 G C 1.235 176.044 174.900 -0.151 0.000 1.154 358 G CA 0.727 45.746 45.100 -0.136 0.000 0.767 358 G HN 0.249 nan 8.290 nan 0.000 0.552 359 F N 1.499 121.398 119.950 -0.085 0.000 2.171 359 F HA 0.005 4.670 4.527 0.230 0.000 0.300 359 F C 2.462 178.246 175.800 -0.027 0.000 1.090 359 F CA 1.400 59.390 58.000 -0.017 0.000 1.293 359 F CB -0.108 38.939 39.000 0.079 0.000 1.013 359 F HN 0.066 nan 8.300 nan 0.000 0.486 360 D N 0.194 120.663 120.400 0.115 0.000 2.144 360 D HA -0.153 4.625 4.640 0.230 0.000 0.199 360 D C 2.454 178.737 176.300 -0.028 0.000 0.984 360 D CA 1.083 55.107 54.000 0.039 0.000 0.834 360 D CB -0.533 40.275 40.800 0.014 0.000 0.955 360 D HN 0.243 nan 8.370 nan 0.000 0.465 361 L N 0.052 121.216 121.223 -0.098 0.000 2.046 361 L HA -0.161 4.317 4.340 0.230 0.000 0.208 361 L C 2.395 179.182 176.870 -0.138 0.000 1.077 361 L CA 0.442 55.174 54.840 -0.180 0.000 0.747 361 L CB -0.301 41.533 42.059 -0.375 0.000 0.896 361 L HN 0.072 nan 8.230 nan 0.000 0.432 362 L N 0.018 121.162 121.223 -0.132 0.000 1.994 362 L HA -0.199 4.279 4.340 0.230 0.000 0.208 362 L C 2.723 179.573 176.870 -0.034 0.000 1.071 362 L CA 1.759 56.539 54.840 -0.100 0.000 0.745 362 L CB -0.411 41.552 42.059 -0.160 0.000 0.892 362 L HN 0.072 nan 8.230 nan 0.000 0.431 363 R N -0.643 119.858 120.500 0.002 0.000 2.120 363 R HA -0.101 4.378 4.340 0.230 0.000 0.234 363 R C 2.256 178.566 176.300 0.016 0.000 1.123 363 R CA 1.368 57.488 56.100 0.033 0.000 0.975 363 R CB -0.584 29.755 30.300 0.065 0.000 0.866 363 R HN 0.640 nan 8.270 nan 0.000 0.446 364 S N -0.914 114.785 115.700 -0.003 0.000 2.561 364 S HA 0.079 4.687 4.470 0.230 0.000 0.225 364 S C 1.512 176.107 174.600 -0.008 0.000 0.977 364 S CA 0.539 58.735 58.200 -0.006 0.000 0.926 364 S CB 0.486 63.676 63.200 -0.017 0.000 0.769 364 S HN 0.528 nan 8.310 nan 0.000 0.533 365 G N 1.210 110.004 108.800 -0.010 0.000 2.195 365 G HA2 -0.327 3.771 3.960 0.230 0.000 0.246 365 G HA3 -0.327 3.771 3.960 0.230 0.000 0.246 365 G C 0.607 175.503 174.900 -0.006 0.000 0.984 365 G CA 0.470 45.566 45.100 -0.007 0.000 0.633 365 G HN 0.590 nan 8.290 nan 0.000 0.525 366 E N 0.731 120.923 120.200 -0.015 0.000 2.158 366 E HA 0.162 4.650 4.350 0.230 0.000 0.191 366 E C 1.523 178.160 176.600 0.062 0.000 0.982 366 E CA 1.137 57.545 56.400 0.013 0.000 0.823 366 E CB 0.022 29.721 29.700 -0.002 0.000 0.766 366 E HN 0.719 nan 8.360 nan 0.000 0.468 367 S N -0.677 115.023 115.700 0.000 0.000 2.681 367 S HA 0.353 4.961 4.470 0.230 0.000 0.299 367 S C 0.802 175.434 174.600 0.054 0.000 1.113 367 S CA -1.055 57.186 58.200 0.069 0.000 1.013 367 S CB 1.499 64.643 63.200 -0.094 0.000 1.076 367 S HN 0.067 nan 8.310 nan 0.000 0.534 368 I N 0.010 120.632 120.570 0.087 0.000 4.518 368 I HA 0.336 4.645 4.170 0.230 0.000 0.231 368 I C 0.646 176.781 176.117 0.031 0.000 1.003 368 I CA 0.367 61.698 61.300 0.053 0.000 1.610 368 I CB -0.655 37.382 38.000 0.062 0.000 1.481 368 I HN 0.515 nan 8.210 nan 0.000 0.462 369 R N 1.437 121.963 120.500 0.043 0.000 2.338 369 R HA 0.414 4.892 4.340 0.230 0.000 0.317 369 R C -0.858 175.465 176.300 0.038 0.000 0.968 369 R CA -0.290 55.820 56.100 0.017 0.000 0.849 369 R CB 1.179 31.491 30.300 0.020 0.000 1.128 369 R HN 0.226 nan 8.270 nan 0.000 0.448 370 T N 4.221 118.766 114.554 -0.014 0.000 2.806 370 T HA 0.388 4.877 4.350 0.230 0.000 0.290 370 T C 0.531 175.216 174.700 -0.024 0.000 0.966 370 T CA -0.370 61.725 62.100 -0.009 0.000 1.060 370 T CB 0.694 69.507 68.868 -0.091 0.000 0.927 370 T HN 0.192 nan 8.240 nan 0.000 0.485 371 I N 4.479 125.049 120.570 -0.000 0.000 2.321 371 I HA 0.329 4.637 4.170 0.230 0.000 0.291 371 I C 0.070 176.176 176.117 -0.019 0.000 0.998 371 I CA -0.765 60.535 61.300 -0.000 0.000 1.227 371 I CB 0.918 38.923 38.000 0.009 0.000 1.368 371 I HN 0.478 nan 8.210 nan 0.000 0.466 372 L N 6.299 127.504 121.223 -0.029 0.000 2.275 372 L HA 0.419 4.897 4.340 0.230 0.000 0.288 372 L C 0.525 177.319 176.870 -0.128 0.000 1.046 372 L CA -0.443 54.341 54.840 -0.093 0.000 0.805 372 L CB 1.381 43.375 42.059 -0.109 0.000 1.193 372 L HN 0.649 nan 8.230 nan 0.000 0.426 373 T N -0.817 113.649 114.554 -0.146 0.000 2.823 373 T HA 0.611 5.099 4.350 0.230 0.000 0.279 373 T C -0.233 174.352 174.700 -0.193 0.000 0.998 373 T CA -0.599 61.449 62.100 -0.087 0.000 0.994 373 T CB 1.181 70.045 68.868 -0.008 0.000 0.960 373 T HN 0.092 nan 8.240 nan 0.000 0.448 374 F N 0.000 119.942 119.950 -0.014 0.000 2.286 374 F HA 0.000 4.665 4.527 0.230 0.000 0.279 374 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 374 F CB 0.000 38.894 39.000 -0.176 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574