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 1vlc_1_A DATA FIRST_RESID -7 DATA SEQUENCE KIHHHHHHMK IAVLPGDGIG PEVVREALKV LEVVEKKTGK TFEKVFGHIG DATA SEQUENCE GDAIDRFGEP LPEETKKICL EADAIFLGSV GGPKWDDLPP EKRPEIGGLL DATA SEQUENCE ALRKMLNLYA NIRPIKVYRS LVHVSPLKEK VIGSGVDLVT VRELSYGVYY DATA SEQUENCE GQPRGLDEEK GFDTMIYDRK TVERIARTAF EIAKNRRKKV TSVDKANVLY DATA SEQUENCE SSMLWRKVVN EVAREYPDVE LTHIYVDNAA MQLILKPSQF DVILTTNMFG DATA SEQUENCE DILSDESAAL PGSLGLLPSA SFGDKNLYEP AGGSAPDIAG KNIANPIAQI DATA SEQUENCE LSLAMMLEHS FGMVEEARKI ERAVELVIEE GYRTRDIAED PEKAVSTSQM DATA SEQUENCE GDLICKKLEE IW 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.388 176.600 -0.354 0.000 0.988 -7 K CA 0.000 56.150 56.287 -0.229 0.000 0.838 -7 K CB 0.000 nan 32.500 nan 0.000 1.064 -6 I N 2.264 122.644 120.570 -0.316 0.000 2.371 -6 I HA 0.417 4.586 4.170 -0.000 0.000 0.290 -6 I C -0.418 175.420 176.117 -0.465 0.000 1.028 -6 I CA -0.621 60.449 61.300 -0.384 0.000 1.345 -6 I CB 0.622 38.393 38.000 -0.381 0.000 1.407 -6 I HN 0.689 nan 8.210 nan 0.000 0.501 -5 H N 7.313 126.237 119.070 -0.243 0.000 2.690 -5 H HA 0.324 4.880 4.556 -0.000 0.000 0.289 -5 H C -0.364 174.743 175.328 -0.368 0.000 1.089 -5 H CA -0.362 55.582 56.048 -0.174 0.000 1.299 -5 H CB 0.303 30.020 29.762 -0.076 0.000 1.405 -5 H HN 0.555 nan 8.280 nan 0.000 0.463 -4 H N 1.851 120.818 119.070 -0.171 0.000 2.547 -4 H HA 0.071 4.627 4.556 -0.000 0.000 0.362 -4 H C 0.586 175.517 175.328 -0.663 0.000 1.181 -4 H CA -0.250 55.545 56.048 -0.421 0.000 1.376 -4 H CB 0.855 30.404 29.762 -0.354 0.000 1.488 -4 H HN 0.572 nan 8.280 nan 0.000 0.583 -3 H N 2.415 121.369 119.070 -0.193 0.000 3.046 -3 H HA 0.047 4.603 4.556 -0.000 0.000 0.303 -3 H C 0.276 175.255 175.328 -0.583 0.000 1.002 -3 H CA 0.645 56.513 56.048 -0.300 0.000 1.460 -3 H CB -0.047 29.640 29.762 -0.125 0.000 1.493 -3 H HN 0.423 nan 8.280 nan 0.000 0.559 -2 H N 2.410 121.302 119.070 -0.296 0.000 2.637 -2 H HA 0.172 4.728 4.556 -0.000 0.000 0.363 -2 H C 0.713 175.674 175.328 -0.612 0.000 1.131 -2 H CA -0.538 55.309 56.048 -0.336 0.000 1.183 -2 H CB 1.565 31.261 29.762 -0.111 0.000 1.637 -2 H HN 0.729 nan 8.280 nan 0.000 0.531 -1 H N 0.496 119.627 119.070 0.102 0.000 2.755 -1 H HA 0.045 4.601 4.556 -0.000 0.000 0.273 -1 H C 0.100 175.370 175.328 -0.097 0.000 1.055 -1 H CA 0.172 56.205 56.048 -0.026 0.000 1.191 -1 H CB 1.472 31.231 29.762 -0.006 0.000 1.536 -1 H HN 0.488 nan 8.280 nan 0.000 0.529 0 H N 0.530 119.529 119.070 -0.118 0.000 2.823 0 H HA 0.433 4.989 4.556 -0.000 0.000 0.332 0 H C -1.140 174.028 175.328 -0.266 0.000 0.980 0 H CA -0.478 55.453 56.048 -0.195 0.000 1.286 0 H CB 1.091 30.798 29.762 -0.092 0.000 1.541 0 H HN 0.025 nan 8.280 nan 0.000 0.521 1 M N 3.984 123.104 119.600 -0.800 0.000 2.464 1 M HA 0.378 4.857 4.480 -0.000 0.000 0.308 1 M C -0.772 175.210 176.300 -0.530 0.000 1.127 1 M CA -0.641 54.277 55.300 -0.638 0.000 0.913 1 M CB 2.799 34.737 32.600 -1.103 0.000 1.689 1 M HN 0.347 nan 8.290 nan 0.000 0.445 2 K N 3.369 123.662 120.400 -0.178 0.000 2.274 2 K HA 0.709 5.029 4.320 -0.000 0.000 0.262 2 K C -1.322 175.327 176.600 0.082 0.000 0.961 2 K CA -0.376 55.879 56.287 -0.053 0.000 0.833 2 K CB 1.811 34.333 32.500 0.036 0.000 1.102 2 K HN 0.602 nan 8.250 nan 0.000 0.436 3 I N 2.051 122.650 120.570 0.049 0.000 2.436 3 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 3 I C -0.202 175.910 176.117 -0.008 0.000 1.010 3 I CA -1.023 60.321 61.300 0.074 0.000 1.098 3 I CB 1.982 40.003 38.000 0.034 0.000 1.266 3 I HN 0.618 nan 8.210 nan 0.000 0.434 4 A N 6.840 129.678 122.820 0.030 0.000 2.302 4 A HA 0.579 4.899 4.320 -0.000 0.000 0.295 4 A C -0.342 177.230 177.584 -0.021 0.000 1.235 4 A CA -0.310 51.720 52.037 -0.013 0.000 0.876 4 A CB 0.236 19.252 19.000 0.027 0.000 1.133 4 A HN 0.477 nan 8.150 nan 0.000 0.533 5 V N 4.721 124.533 119.914 -0.170 0.000 2.370 5 V HA 0.326 4.446 4.120 -0.000 0.000 0.283 5 V C -0.170 175.881 176.094 -0.072 0.000 1.023 5 V CA -0.154 62.061 62.300 -0.140 0.000 0.857 5 V CB 1.000 32.524 31.823 -0.499 0.000 0.985 5 V HN 0.725 nan 8.190 nan 0.000 0.443 6 L N 7.095 128.322 121.223 0.005 0.000 2.384 6 L HA 0.357 4.697 4.340 -0.000 0.000 0.261 6 L C -1.891 174.987 176.870 0.013 0.000 1.024 6 L CA -1.447 53.399 54.840 0.010 0.000 0.899 6 L CB 1.731 43.784 42.059 -0.009 0.000 1.243 6 L HN 0.413 nan 8.230 nan 0.000 0.449 7 P HA -0.065 nan 4.420 nan 0.000 0.220 7 P C 1.098 178.411 177.300 0.022 0.000 1.148 7 P CA 1.114 64.254 63.100 0.066 0.000 0.803 7 P CB 0.379 32.161 31.700 0.136 0.000 0.782 8 G N -0.598 108.213 108.800 0.018 0.000 2.498 8 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.245 8 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.245 8 G C -1.093 173.811 174.900 0.007 0.000 1.204 8 G CA -0.058 45.036 45.100 -0.010 0.000 0.933 8 G HN 0.185 nan 8.290 nan 0.000 0.574 9 D N 0.601 121.002 120.400 0.002 0.000 2.490 9 D HA 0.604 5.244 4.640 -0.000 0.000 0.232 9 D C 1.054 177.410 176.300 0.093 0.000 1.053 9 D CA 1.137 55.170 54.000 0.055 0.000 0.914 9 D CB 0.994 41.802 40.800 0.012 0.000 1.431 9 D HN 1.863 nan 8.370 nan 0.000 0.483 10 G N 1.080 109.965 108.800 0.141 0.000 2.596 10 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.304 10 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.304 10 G C 1.140 176.084 174.900 0.074 0.000 1.189 10 G CA 0.662 45.830 45.100 0.114 0.000 0.986 10 G HN 0.735 nan 8.290 nan 0.000 0.548 11 I N 0.424 121.028 120.570 0.056 0.000 3.001 11 I HA 0.318 4.488 4.170 -0.000 0.000 0.268 11 I C 2.411 178.548 176.117 0.033 0.000 1.267 11 I CA 1.693 63.018 61.300 0.041 0.000 1.472 11 I CB -0.816 37.203 38.000 0.033 0.000 1.089 11 I HN 0.697 nan 8.210 nan 0.000 0.468 12 G N 2.684 111.501 108.800 0.028 0.000 2.586 12 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.218 12 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.218 12 G C -0.397 174.520 174.900 0.027 0.000 1.216 12 G CA 1.400 46.505 45.100 0.009 0.000 0.786 12 G HN 0.385 nan 8.290 nan 0.000 0.583 13 P HA -0.043 nan 4.420 nan 0.000 0.215 13 P C 1.658 178.996 177.300 0.063 0.000 1.153 13 P CA 1.484 64.623 63.100 0.066 0.000 0.853 13 P CB -0.054 31.687 31.700 0.068 0.000 0.788 14 E N -0.439 119.792 120.200 0.051 0.000 2.038 14 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 14 E C 1.991 178.621 176.600 0.050 0.000 1.000 14 E CA 1.874 58.301 56.400 0.046 0.000 0.803 14 E CB -0.772 28.952 29.700 0.040 0.000 0.750 14 E HN 0.195 nan 8.360 nan 0.000 0.448 15 V N -1.222 118.719 119.914 0.046 0.000 2.548 15 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 15 V C 2.220 178.361 176.094 0.077 0.000 1.055 15 V CA 0.983 63.313 62.300 0.051 0.000 1.065 15 V CB -0.442 31.401 31.823 0.033 0.000 0.681 15 V HN 0.028 nan 8.190 nan 0.000 0.462 16 V N 0.577 120.538 119.914 0.079 0.000 2.358 16 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 16 V C 2.857 179.059 176.094 0.181 0.000 1.047 16 V CA 2.457 64.846 62.300 0.149 0.000 1.035 16 V CB -0.903 30.998 31.823 0.131 0.000 0.658 16 V HN 0.599 nan 8.190 nan 0.000 0.452 17 R N 0.217 120.795 120.500 0.131 0.000 2.112 17 R HA -0.231 4.108 4.340 -0.000 0.000 0.242 17 R C 2.326 178.677 176.300 0.086 0.000 1.137 17 R CA 2.152 58.315 56.100 0.106 0.000 0.944 17 R CB -0.221 30.121 30.300 0.070 0.000 0.857 17 R HN 0.494 nan 8.270 nan 0.000 0.435 18 E N 0.156 120.400 120.200 0.074 0.000 2.110 18 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 18 E C 1.903 178.543 176.600 0.066 0.000 0.988 18 E CA 1.311 57.744 56.400 0.056 0.000 0.804 18 E CB -0.409 29.320 29.700 0.048 0.000 0.745 18 E HN 0.512 nan 8.360 nan 0.000 0.458 19 A N 1.130 124.021 122.820 0.118 0.000 1.933 19 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 19 A C 2.348 179.951 177.584 0.032 0.000 1.175 19 A CA 1.076 53.191 52.037 0.130 0.000 0.628 19 A CB -0.629 18.585 19.000 0.356 0.000 0.814 19 A HN 0.197 nan 8.150 nan 0.000 0.444 20 L N -1.211 120.048 121.223 0.061 0.000 2.313 20 L HA -0.084 4.256 4.340 -0.000 0.000 0.214 20 L C 2.411 179.269 176.870 -0.021 0.000 1.119 20 L CA 0.941 55.782 54.840 0.001 0.000 0.809 20 L CB -0.252 41.860 42.059 0.087 0.000 0.933 20 L HN 0.349 nan 8.230 nan 0.000 0.449 21 K N -0.382 120.019 120.400 0.001 0.000 2.097 21 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 21 K C 2.031 178.606 176.600 -0.041 0.000 1.050 21 K CA 0.978 57.255 56.287 -0.016 0.000 0.938 21 K CB -0.072 32.427 32.500 -0.003 0.000 0.718 21 K HN 0.083 nan 8.250 nan 0.000 0.442 22 V N 1.546 121.437 119.914 -0.038 0.000 2.427 22 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 22 V C 2.111 178.139 176.094 -0.110 0.000 1.051 22 V CA 1.258 63.529 62.300 -0.050 0.000 1.048 22 V CB -0.335 31.475 31.823 -0.021 0.000 0.666 22 V HN 0.258 nan 8.190 nan 0.000 0.456 23 L N 0.897 122.017 121.223 -0.172 0.000 2.131 23 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 23 L C 2.622 179.355 176.870 -0.228 0.000 1.092 23 L CA 2.402 57.064 54.840 -0.298 0.000 0.759 23 L CB -0.736 41.071 42.059 -0.421 0.000 0.903 23 L HN 0.412 nan 8.230 nan 0.000 0.435 24 E N -1.307 118.811 120.200 -0.137 0.000 2.110 24 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 24 E C 2.111 178.640 176.600 -0.119 0.000 0.988 24 E CA 1.351 57.695 56.400 -0.094 0.000 0.804 24 E CB -0.636 29.030 29.700 -0.057 0.000 0.745 24 E HN 0.516 nan 8.360 nan 0.000 0.458 25 V N 0.352 120.183 119.914 -0.138 0.000 2.358 25 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 25 V C 2.632 178.526 176.094 -0.333 0.000 1.047 25 V CA 1.779 63.957 62.300 -0.203 0.000 1.035 25 V CB -0.485 31.247 31.823 -0.152 0.000 0.658 25 V HN 0.410 nan 8.190 nan 0.000 0.452 26 V N -0.159 119.600 119.914 -0.258 0.000 2.358 26 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 26 V C 2.433 178.445 176.094 -0.137 0.000 1.047 26 V CA 2.276 64.431 62.300 -0.242 0.000 1.035 26 V CB -0.523 31.254 31.823 -0.076 0.000 0.658 26 V HN 0.606 nan 8.190 nan 0.000 0.452 27 E N 0.265 120.438 120.200 -0.046 0.000 2.038 27 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 27 E C 2.476 179.049 176.600 -0.045 0.000 1.000 27 E CA 1.926 58.369 56.400 0.073 0.000 0.803 27 E CB -0.013 29.742 29.700 0.092 0.000 0.750 27 E HN 0.437 nan 8.360 nan 0.000 0.448 28 K N 0.445 120.773 120.400 -0.120 0.000 2.032 28 K HA -0.131 4.188 4.320 -0.000 0.000 0.209 28 K C 2.096 178.564 176.600 -0.219 0.000 1.048 28 K CA 1.557 57.753 56.287 -0.152 0.000 0.927 28 K CB -0.402 32.000 32.500 -0.164 0.000 0.712 28 K HN 0.199 nan 8.250 nan 0.000 0.441 29 K N 0.369 120.529 120.400 -0.398 0.000 2.103 29 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 29 K C 2.412 178.879 176.600 -0.222 0.000 1.052 29 K CA 1.898 57.870 56.287 -0.525 0.000 0.945 29 K CB -0.534 31.121 32.500 -1.408 0.000 0.722 29 K HN 0.652 nan 8.250 nan 0.000 0.443 30 T N -3.029 111.462 114.554 -0.104 0.000 3.065 30 T HA 0.162 4.512 4.350 -0.000 0.000 0.252 30 T C 1.478 176.199 174.700 0.034 0.000 1.099 30 T CA 0.739 62.879 62.100 0.066 0.000 1.063 30 T CB 0.167 69.133 68.868 0.164 0.000 0.948 30 T HN 0.309 nan 8.240 nan 0.000 0.506 31 G N 1.689 110.480 108.800 -0.014 0.000 2.175 31 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.265 31 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.265 31 G C 0.029 174.918 174.900 -0.019 0.000 0.979 31 G CA 0.533 45.618 45.100 -0.026 0.000 0.663 31 G HN 0.671 nan 8.290 nan 0.000 0.533 32 K N 0.328 120.722 120.400 -0.010 0.000 2.154 32 K HA 0.501 4.820 4.320 -0.000 0.000 0.264 32 K C 0.056 176.519 176.600 -0.230 0.000 1.008 32 K CA -0.054 56.155 56.287 -0.130 0.000 0.937 32 K CB 0.780 33.112 32.500 -0.280 0.000 1.002 32 K HN 0.062 nan 8.250 nan 0.000 0.469 33 T N 2.598 116.954 114.554 -0.330 0.000 2.749 33 T HA 0.320 4.670 4.350 -0.000 0.000 0.287 33 T C -0.768 173.562 174.700 -0.617 0.000 0.970 33 T CA -0.406 61.524 62.100 -0.283 0.000 0.980 33 T CB -0.024 68.799 68.868 -0.074 0.000 0.924 33 T HN 0.212 nan 8.240 nan 0.000 0.456 34 F N 2.584 122.395 119.950 -0.232 0.000 2.313 34 F HA 0.283 4.810 4.527 -0.000 0.000 0.369 34 F C 0.935 176.597 175.800 -0.230 0.000 1.109 34 F CA -0.966 56.856 58.000 -0.297 0.000 1.132 34 F CB 0.767 39.609 39.000 -0.262 0.000 1.291 34 F HN 0.505 nan 8.300 nan 0.000 0.496 35 E N 4.862 124.951 120.200 -0.184 0.000 2.129 35 E HA 0.150 4.500 4.350 -0.000 0.000 0.283 35 E C -0.780 175.801 176.600 -0.032 0.000 1.080 35 E CA -0.430 55.930 56.400 -0.067 0.000 0.867 35 E CB 0.481 30.152 29.700 -0.049 0.000 1.056 35 E HN 0.492 nan 8.360 nan 0.000 0.404 36 K N 3.320 123.716 120.400 -0.007 0.000 2.240 36 K HA 0.324 4.644 4.320 -0.000 0.000 0.271 36 K C -1.037 175.510 176.600 -0.088 0.000 1.018 36 K CA -0.720 55.494 56.287 -0.122 0.000 0.874 36 K CB 1.948 34.341 32.500 -0.179 0.000 1.098 36 K HN 0.235 nan 8.250 nan 0.000 0.458 37 V N 4.788 124.619 119.914 -0.138 0.000 2.384 37 V HA 0.343 4.462 4.120 -0.000 0.000 0.287 37 V C -0.568 175.448 176.094 -0.130 0.000 1.020 37 V CA -0.818 61.468 62.300 -0.023 0.000 0.850 37 V CB 0.304 32.139 31.823 0.019 0.000 0.987 37 V HN 0.543 nan 8.190 nan 0.000 0.436 38 F N 2.619 122.573 119.950 0.006 0.000 2.385 38 F HA 0.755 5.282 4.527 -0.000 0.000 0.336 38 F C 0.959 176.701 175.800 -0.097 0.000 1.100 38 F CA 0.028 58.005 58.000 -0.038 0.000 1.116 38 F CB 1.761 40.728 39.000 -0.055 0.000 1.166 38 F HN 0.581 nan 8.300 nan 0.000 0.511 39 G N 1.272 110.081 108.800 0.015 0.000 2.612 39 G HA2 0.406 4.366 3.960 -0.000 0.000 0.298 39 G HA3 0.406 4.366 3.960 -0.000 0.000 0.298 39 G C -1.847 172.967 174.900 -0.143 0.000 1.336 39 G CA -0.655 44.410 45.100 -0.058 0.000 0.953 39 G HN 0.587 nan 8.290 nan 0.000 0.482 40 H N 0.525 119.663 119.070 0.113 0.000 2.488 40 H HA 0.554 5.110 4.556 -0.000 0.000 0.322 40 H C -0.680 174.664 175.328 0.027 0.000 1.078 40 H CA -0.079 56.040 56.048 0.119 0.000 1.260 40 H CB 2.430 32.358 29.762 0.276 0.000 1.425 40 H HN 0.392 nan 8.280 nan 0.000 0.471 41 I N 0.992 121.621 120.570 0.098 0.000 2.969 41 I HA 0.462 4.632 4.170 -0.000 0.000 0.307 41 I C 0.552 176.627 176.117 -0.069 0.000 1.149 41 I CA 0.181 61.481 61.300 -0.000 0.000 1.008 41 I CB 1.765 39.749 38.000 -0.026 0.000 1.232 41 I HN 0.810 nan 8.210 nan 0.000 0.435 42 G N 3.595 112.318 108.800 -0.129 0.000 2.547 42 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.271 42 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.271 42 G C 0.782 175.395 174.900 -0.478 0.000 1.209 42 G CA 0.258 45.204 45.100 -0.258 0.000 0.959 42 G HN 1.354 nan 8.290 nan 0.000 0.563 43 G N -0.277 107.962 108.800 -0.935 0.000 2.469 43 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 43 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 43 G C 1.395 175.871 174.900 -0.708 0.000 1.136 43 G CA 2.035 46.011 45.100 -1.873 0.000 0.759 43 G HN 1.016 nan 8.290 nan 0.000 0.562 44 D N 0.766 120.972 120.400 -0.323 0.000 2.104 44 D HA -0.004 4.635 4.640 -0.000 0.000 0.194 44 D C 2.700 179.027 176.300 0.045 0.000 0.994 44 D CA 1.566 55.564 54.000 -0.002 0.000 0.830 44 D CB -0.423 40.443 40.800 0.109 0.000 0.959 44 D HN 0.254 nan 8.370 nan 0.000 0.452 45 A N -0.144 122.708 122.820 0.053 0.000 1.929 45 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 45 A C 2.459 180.127 177.584 0.139 0.000 1.176 45 A CA 0.842 53.002 52.037 0.205 0.000 0.628 45 A CB -0.653 18.428 19.000 0.136 0.000 0.816 45 A HN 0.348 nan 8.150 nan 0.000 0.444 46 I N 0.155 120.713 120.570 -0.020 0.000 2.163 46 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 46 I C 1.805 177.976 176.117 0.090 0.000 1.085 46 I CA 1.585 62.898 61.300 0.022 0.000 1.347 46 I CB -0.447 37.519 38.000 -0.056 0.000 1.044 46 I HN 0.218 nan 8.210 nan 0.000 0.408 47 D N 0.537 121.001 120.400 0.107 0.000 2.144 47 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 47 D C 2.349 178.631 176.300 -0.031 0.000 0.984 47 D CA 1.277 55.341 54.000 0.106 0.000 0.834 47 D CB -0.133 40.765 40.800 0.163 0.000 0.955 47 D HN 0.305 nan 8.370 nan 0.000 0.465 48 R N -1.595 118.832 120.500 -0.122 0.000 2.189 48 R HA 0.160 4.500 4.340 -0.000 0.000 0.203 48 R C 1.151 177.088 176.300 -0.606 0.000 1.012 48 R CA 0.407 56.247 56.100 -0.433 0.000 1.015 48 R CB 0.274 30.157 30.300 -0.696 0.000 0.938 48 R HN 0.167 nan 8.270 nan 0.000 0.472 49 F N -2.209 117.708 119.950 -0.056 0.000 2.789 49 F HA 0.338 4.865 4.527 -0.000 0.000 0.320 49 F C 1.361 177.154 175.800 -0.013 0.000 1.079 49 F CA 0.408 58.388 58.000 -0.033 0.000 1.205 49 F CB 1.334 40.316 39.000 -0.030 0.000 1.046 49 F HN 0.117 nan 8.300 nan 0.000 0.586 50 G N 1.000 109.886 108.800 0.143 0.000 2.175 50 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 50 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 50 G C -0.001 174.954 174.900 0.092 0.000 0.982 50 G CA 0.226 45.386 45.100 0.101 0.000 0.641 50 G HN 0.465 nan 8.290 nan 0.000 0.527 51 E N -0.936 119.325 120.200 0.101 0.000 2.390 51 E HA 0.634 4.984 4.350 -0.000 0.000 0.277 51 E C -2.501 174.109 176.600 0.016 0.000 0.939 51 E CA -1.690 54.738 56.400 0.046 0.000 0.769 51 E CB 2.297 32.016 29.700 0.031 0.000 1.251 51 E HN 0.011 nan 8.360 nan 0.000 0.450 52 P HA 0.031 nan 4.420 nan 0.000 0.227 52 P C 0.226 177.489 177.300 -0.062 0.000 1.161 52 P CA 0.405 63.463 63.100 -0.069 0.000 0.788 52 P CB 0.439 32.086 31.700 -0.088 0.000 0.822 53 L N 1.882 123.071 121.223 -0.057 0.000 2.470 53 L HA 0.519 4.859 4.340 -0.000 0.000 0.253 53 L C -2.771 174.037 176.870 -0.103 0.000 1.163 53 L CA -2.619 52.177 54.840 -0.074 0.000 0.932 53 L CB 1.225 43.251 42.059 -0.056 0.000 1.213 53 L HN -0.232 nan 8.230 nan 0.000 0.485 54 P HA 0.150 nan 4.420 nan 0.000 0.274 54 P C 0.231 177.399 177.300 -0.220 0.000 1.246 54 P CA -0.128 62.821 63.100 -0.252 0.000 0.795 54 P CB 1.029 32.376 31.700 -0.588 0.000 1.006 55 E N 1.261 121.363 120.200 -0.164 0.000 2.097 55 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 55 E C 1.629 178.156 176.600 -0.121 0.000 1.000 55 E CA 1.738 58.073 56.400 -0.108 0.000 0.804 55 E CB -0.364 29.300 29.700 -0.060 0.000 0.740 55 E HN 0.533 nan 8.360 nan 0.000 0.454 56 E N -0.241 119.843 120.200 -0.193 0.000 2.085 56 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 56 E C 2.122 178.651 176.600 -0.118 0.000 0.994 56 E CA 1.816 58.126 56.400 -0.149 0.000 0.801 56 E CB -0.267 29.306 29.700 -0.211 0.000 0.743 56 E HN 0.166 nan 8.360 nan 0.000 0.453 57 T N 0.473 114.921 114.554 -0.177 0.000 2.812 57 T HA -0.071 4.278 4.350 -0.000 0.000 0.264 57 T C 1.565 176.230 174.700 -0.060 0.000 1.042 57 T CA 1.100 63.141 62.100 -0.099 0.000 1.140 57 T CB -0.108 68.690 68.868 -0.116 0.000 0.870 57 T HN 0.087 nan 8.240 nan 0.000 0.445 58 K N 1.212 121.571 120.400 -0.068 0.000 2.044 58 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 58 K C 2.681 179.267 176.600 -0.023 0.000 1.049 58 K CA 1.299 57.562 56.287 -0.041 0.000 0.927 58 K CB -0.144 32.331 32.500 -0.043 0.000 0.713 58 K HN 0.083 nan 8.250 nan 0.000 0.443 59 K N 0.831 121.216 120.400 -0.025 0.000 2.026 59 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 59 K C 2.146 178.750 176.600 0.006 0.000 1.048 59 K CA 1.472 57.755 56.287 -0.007 0.000 0.929 59 K CB -0.693 31.804 32.500 -0.005 0.000 0.713 59 K HN 0.247 nan 8.250 nan 0.000 0.439 60 I N 0.401 120.974 120.570 0.005 0.000 2.194 60 I HA -0.362 3.808 4.170 -0.000 0.000 0.246 60 I C 2.578 178.706 176.117 0.018 0.000 1.093 60 I CA 1.418 62.728 61.300 0.016 0.000 1.355 60 I CB -0.432 37.578 38.000 0.016 0.000 1.046 60 I HN 0.292 nan 8.210 nan 0.000 0.413 61 C N 0.524 119.829 119.300 0.009 0.000 2.446 61 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 61 C C 2.661 177.664 174.990 0.023 0.000 1.275 61 C CA 0.861 59.889 59.018 0.017 0.000 1.727 61 C CB -1.026 26.718 27.740 0.005 0.000 2.010 61 C HN 0.603 nan 8.230 nan 0.000 0.486 62 L N 1.110 122.342 121.223 0.016 0.000 2.395 62 L HA 0.265 4.605 4.340 -0.000 0.000 0.218 62 L C 1.874 178.759 176.870 0.026 0.000 1.130 62 L CA 2.425 57.276 54.840 0.018 0.000 0.826 62 L CB -1.256 40.810 42.059 0.011 0.000 0.941 62 L HN 0.300 nan 8.230 nan 0.000 0.451 63 E N 0.822 121.040 120.200 0.029 0.000 2.472 63 E HA 0.593 4.943 4.350 -0.000 0.000 0.196 63 E C 1.236 177.865 176.600 0.049 0.000 1.033 63 E CA 0.404 56.826 56.400 0.036 0.000 0.886 63 E CB -0.300 29.421 29.700 0.035 0.000 0.944 63 E HN 0.794 nan 8.360 nan 0.000 0.492 64 A N 0.558 123.411 122.820 0.054 0.000 2.252 64 A HA 0.502 4.822 4.320 -0.000 0.000 0.305 64 A C 0.394 178.035 177.584 0.094 0.000 1.097 64 A CA 0.103 52.185 52.037 0.075 0.000 0.849 64 A CB 0.702 19.747 19.000 0.075 0.000 1.142 64 A HN 0.111 nan 8.150 nan 0.000 0.499 65 D N -0.307 120.178 120.400 0.142 0.000 2.249 65 D HA 0.326 4.966 4.640 -0.000 0.000 0.205 65 D C 0.549 176.922 176.300 0.120 0.000 0.962 65 D CA 1.773 55.871 54.000 0.163 0.000 0.860 65 D CB 0.249 41.247 40.800 0.331 0.000 0.955 65 D HN 0.709 nan 8.370 nan 0.000 0.505 66 A N -0.102 122.829 122.820 0.185 0.000 2.594 66 A HA 0.652 4.972 4.320 -0.000 0.000 0.295 66 A C -1.444 176.277 177.584 0.229 0.000 1.071 66 A CA -0.617 51.545 52.037 0.208 0.000 0.685 66 A CB 1.237 20.371 19.000 0.223 0.000 1.285 66 A HN -0.003 nan 8.150 nan 0.000 0.405 67 I N 1.099 121.822 120.570 0.256 0.000 2.389 67 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 67 I C -1.256 175.071 176.117 0.350 0.000 0.999 67 I CA -0.273 61.155 61.300 0.214 0.000 1.129 67 I CB 1.660 39.723 38.000 0.104 0.000 1.288 67 I HN 0.590 nan 8.210 nan 0.000 0.444 68 F N 8.275 128.287 119.950 0.103 0.000 2.427 68 F HA 0.648 5.175 4.527 -0.000 0.000 0.348 68 F C -1.239 174.586 175.800 0.042 0.000 1.125 68 F CA -0.866 57.194 58.000 0.102 0.000 0.989 68 F CB 1.304 40.333 39.000 0.048 0.000 1.165 68 F HN 0.264 nan 8.300 nan 0.000 0.442 69 L N 6.358 127.407 121.223 -0.290 0.000 2.365 69 L HA 0.846 5.186 4.340 -0.000 0.000 0.273 69 L C 0.078 176.745 176.870 -0.340 0.000 1.000 69 L CA -0.134 54.573 54.840 -0.222 0.000 0.819 69 L CB 1.729 43.719 42.059 -0.114 0.000 1.284 69 L HN 0.653 nan 8.230 nan 0.000 0.418 70 G N 2.141 110.810 108.800 -0.220 0.000 3.311 70 G HA2 0.412 4.372 3.960 -0.000 0.000 0.169 70 G HA3 0.412 4.372 3.960 -0.000 0.000 0.169 70 G C -0.682 174.151 174.900 -0.111 0.000 1.852 70 G CA -0.103 44.891 45.100 -0.176 0.000 1.010 70 G HN 0.604 nan 8.290 nan 0.000 0.530 71 S N -1.364 114.299 115.700 -0.062 0.000 2.568 71 S HA 0.620 5.089 4.470 -0.000 0.000 0.293 71 S C -0.600 173.981 174.600 -0.032 0.000 1.089 71 S CA -0.434 57.742 58.200 -0.040 0.000 0.945 71 S CB 1.890 65.080 63.200 -0.017 0.000 1.077 71 S HN 1.059 nan 8.310 nan 0.000 0.485 72 V N -0.777 119.117 119.914 -0.034 0.000 2.914 72 V HA 1.086 5.205 4.120 -0.000 0.000 0.314 72 V C 0.026 176.108 176.094 -0.020 0.000 1.084 72 V CA 0.016 62.284 62.300 -0.054 0.000 0.963 72 V CB 0.777 32.549 31.823 -0.084 0.000 1.025 72 V HN 1.547 nan 8.190 nan 0.000 0.432 73 G N 0.442 109.229 108.800 -0.022 0.000 2.570 73 G HA2 0.557 4.516 3.960 -0.000 0.000 0.686 73 G HA3 0.557 4.516 3.960 -0.000 0.000 0.686 73 G C -0.147 174.915 174.900 0.270 0.000 1.257 73 G CA -0.222 44.938 45.100 0.100 0.000 0.846 73 G HN 2.820 nan 8.290 nan 0.000 0.627 74 G N -0.486 108.554 108.800 0.400 0.000 2.355 74 G HA2 0.744 4.704 3.960 -0.000 0.000 0.296 74 G HA3 0.744 4.704 3.960 -0.000 0.000 0.296 74 G C -1.935 173.083 174.900 0.196 0.000 1.507 74 G CA 0.495 45.797 45.100 0.337 0.000 0.823 74 G HN 0.695 nan 8.290 nan 0.000 0.569 75 P HA -0.030 nan 4.420 nan 0.000 0.218 75 P C 1.697 178.879 177.300 -0.198 0.000 1.149 75 P CA 1.035 64.102 63.100 -0.054 0.000 0.817 75 P CB 0.238 31.901 31.700 -0.061 0.000 0.785 76 K N -0.911 119.208 120.400 -0.468 0.000 2.127 76 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 76 K C 1.299 177.458 176.600 -0.736 0.000 1.047 76 K CA 1.605 57.396 56.287 -0.825 0.000 0.927 76 K CB -0.273 31.315 32.500 -1.520 0.000 0.716 76 K HN 0.211 nan 8.250 nan 0.000 0.450 77 W N 0.262 121.566 121.300 0.008 0.000 3.177 77 W HA 0.155 4.815 4.660 -0.000 0.000 0.309 77 W C 0.222 176.745 176.519 0.006 0.000 1.224 77 W CA 0.017 57.367 57.345 0.009 0.000 1.718 77 W CB -0.940 28.528 29.460 0.014 0.000 1.078 77 W HN 0.081 nan 8.180 nan 0.000 0.618 78 D N 1.071 121.554 120.400 0.139 0.000 2.399 78 D HA 0.348 4.988 4.640 -0.000 0.000 0.241 78 D C 0.955 177.283 176.300 0.046 0.000 1.133 78 D CA 1.543 55.594 54.000 0.085 0.000 0.890 78 D CB -0.069 40.762 40.800 0.051 0.000 1.201 78 D HN 0.291 nan 8.370 nan 0.000 0.432 79 D N -2.449 117.977 120.400 0.042 0.000 2.277 79 D HA 0.275 4.915 4.640 -0.000 0.000 0.167 79 D C 1.355 177.678 176.300 0.038 0.000 0.974 79 D CA 0.983 54.999 54.000 0.027 0.000 1.013 79 D CB -2.316 nan 40.800 nan 0.000 1.086 79 D HN 2.060 nan 8.370 nan 0.000 0.498 80 L N -0.199 121.064 121.223 0.066 0.000 2.467 80 L HA 0.704 5.044 4.340 -0.000 0.000 0.270 80 L C 0.021 176.921 176.870 0.050 0.000 1.205 80 L CA -0.041 54.841 54.840 0.069 0.000 0.828 80 L CB -1.166 40.957 42.059 0.107 0.000 1.101 80 L HN 0.399 nan 8.230 nan 0.000 0.479 81 P HA 0.155 nan 4.420 nan 0.000 0.271 81 P C -1.316 175.997 177.300 0.022 0.000 1.382 81 P CA 1.486 64.601 63.100 0.024 0.000 0.790 81 P CB -0.704 31.007 31.700 0.020 0.000 1.380 82 P HA -0.007 nan 4.420 nan 0.000 0.205 82 P C 1.335 178.639 177.300 0.005 0.000 1.105 82 P CA 0.828 63.932 63.100 0.006 0.000 0.925 82 P CB -0.364 nan 31.700 nan 0.000 0.765 83 E N 0.560 120.762 120.200 0.002 0.000 2.273 83 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 83 E C 1.530 178.132 176.600 0.004 0.000 1.002 83 E CA 1.711 58.111 56.400 0.000 0.000 0.828 83 E CB -1.091 28.609 29.700 0.000 0.000 0.747 83 E HN 0.235 nan 8.360 nan 0.000 0.491 84 K N -0.132 120.277 120.400 0.015 0.000 2.353 84 K HA 0.247 4.567 4.320 -0.000 0.000 0.195 84 K C 0.572 177.188 176.600 0.027 0.000 1.031 84 K CA -0.117 56.183 56.287 0.022 0.000 1.079 84 K CB 0.085 32.607 32.500 0.036 0.000 0.857 84 K HN 0.188 nan 8.250 nan 0.000 0.535 85 R N 0.949 121.467 120.500 0.030 0.000 2.615 85 R HA 0.151 4.490 4.340 -0.000 0.000 0.270 85 R C -1.917 174.375 176.300 -0.012 0.000 1.081 85 R CA -1.863 54.262 56.100 0.042 0.000 1.154 85 R CB 0.114 30.448 30.300 0.056 0.000 1.063 85 R HN -0.078 nan 8.270 nan 0.000 0.519 86 P HA -0.206 nan 4.420 nan 0.000 0.214 86 P C 0.399 177.659 177.300 -0.068 0.000 1.163 86 P CA 1.490 64.519 63.100 -0.118 0.000 0.889 86 P CB 0.241 31.833 31.700 -0.180 0.000 0.790 87 E N -1.360 118.821 120.200 -0.032 0.000 2.153 87 E HA -0.128 4.221 4.350 -0.000 0.000 0.194 87 E C 1.869 178.451 176.600 -0.030 0.000 0.988 87 E CA 0.970 57.354 56.400 -0.027 0.000 0.811 87 E CB -0.438 29.255 29.700 -0.011 0.000 0.746 87 E HN 0.235 nan 8.360 nan 0.000 0.466 88 I N -0.784 119.771 120.570 -0.024 0.000 2.685 88 I HA 0.077 4.247 4.170 -0.000 0.000 0.251 88 I C 2.261 178.362 176.117 -0.026 0.000 1.102 88 I CA 1.152 62.437 61.300 -0.025 0.000 1.442 88 I CB -1.268 36.721 38.000 -0.019 0.000 1.194 88 I HN 0.136 nan 8.210 nan 0.000 0.448 89 G N 0.255 109.040 108.800 -0.025 0.000 2.572 89 G HA2 0.039 3.998 3.960 -0.000 0.000 0.216 89 G HA3 0.039 3.998 3.960 -0.000 0.000 0.216 89 G C 1.448 176.326 174.900 -0.037 0.000 1.133 89 G CA 0.837 45.922 45.100 -0.025 0.000 0.791 89 G HN 0.486 nan 8.290 nan 0.000 0.538 90 G N 0.435 109.206 108.800 -0.048 0.000 2.765 90 G HA2 0.184 4.143 3.960 -0.000 0.000 0.218 90 G HA3 0.184 4.143 3.960 -0.000 0.000 0.218 90 G C 1.454 176.325 174.900 -0.048 0.000 1.271 90 G CA 0.563 45.628 45.100 -0.059 0.000 0.865 90 G HN 0.222 nan 8.290 nan 0.000 0.604 91 L N 0.939 122.132 121.223 -0.049 0.000 2.005 91 L HA 0.193 4.533 4.340 -0.000 0.000 0.207 91 L C 2.741 179.591 176.870 -0.034 0.000 1.072 91 L CA 1.511 56.325 54.840 -0.043 0.000 0.744 91 L CB -0.680 41.353 42.059 -0.044 0.000 0.895 91 L HN 0.199 nan 8.230 nan 0.000 0.433 92 L N -0.589 120.615 121.223 -0.030 0.000 2.083 92 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 92 L C 2.649 179.512 176.870 -0.012 0.000 1.083 92 L CA 1.125 55.953 54.840 -0.022 0.000 0.752 92 L CB -1.019 41.024 42.059 -0.027 0.000 0.899 92 L HN 0.402 nan 8.230 nan 0.000 0.433 93 A N 0.110 122.920 122.820 -0.017 0.000 1.933 93 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 93 A C 2.214 179.789 177.584 -0.014 0.000 1.175 93 A CA 1.564 53.593 52.037 -0.013 0.000 0.628 93 A CB -0.580 18.408 19.000 -0.019 0.000 0.814 93 A HN 0.325 nan 8.150 nan 0.000 0.444 94 L N -0.106 121.104 121.223 -0.022 0.000 2.017 94 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 94 L C 2.425 179.285 176.870 -0.017 0.000 1.073 94 L CA 1.927 56.754 54.840 -0.022 0.000 0.745 94 L CB -0.603 41.439 42.059 -0.029 0.000 0.894 94 L HN 0.335 nan 8.230 nan 0.000 0.432 95 R N -0.353 120.137 120.500 -0.016 0.000 2.091 95 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 95 R C 2.383 178.685 176.300 0.003 0.000 1.136 95 R CA 1.777 57.870 56.100 -0.012 0.000 0.959 95 R CB -0.415 29.880 30.300 -0.009 0.000 0.856 95 R HN 0.402 nan 8.270 nan 0.000 0.437 96 K N 0.910 121.318 120.400 0.014 0.000 2.057 96 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 96 K C 2.124 178.727 176.600 0.005 0.000 1.049 96 K CA 1.380 57.681 56.287 0.023 0.000 0.931 96 K CB -0.058 32.465 32.500 0.038 0.000 0.714 96 K HN 0.099 nan 8.250 nan 0.000 0.440 97 M N 0.809 120.409 119.600 -0.000 0.000 2.279 97 M HA -0.109 4.370 4.480 -0.000 0.000 0.264 97 M C 1.287 177.585 176.300 -0.003 0.000 1.062 97 M CA 1.328 56.626 55.300 -0.004 0.000 1.099 97 M CB 0.098 32.693 32.600 -0.008 0.000 1.394 97 M HN 0.182 nan 8.290 nan 0.000 0.426 98 L N 0.543 121.765 121.223 -0.003 0.000 2.610 98 L HA -0.025 4.315 4.340 -0.000 0.000 0.232 98 L C 0.166 177.043 176.870 0.012 0.000 1.149 98 L CA -0.121 54.720 54.840 0.002 0.000 0.872 98 L CB -0.696 41.359 42.059 -0.007 0.000 0.992 98 L HN 0.386 nan 8.230 nan 0.000 0.447 99 N N 1.401 120.103 118.700 0.003 0.000 2.688 99 N HA -0.178 4.562 4.740 -0.000 0.000 0.258 99 N C -0.382 175.161 175.510 0.056 0.000 1.016 99 N CA 0.707 53.761 53.050 0.006 0.000 0.747 99 N CB -1.311 37.179 38.487 0.005 0.000 0.895 99 N HN 0.318 nan 8.380 nan 0.000 0.543 100 L N 0.591 121.832 121.223 0.029 0.000 2.397 100 L HA 0.112 4.452 4.340 -0.000 0.000 0.271 100 L C 1.726 178.643 176.870 0.078 0.000 1.148 100 L CA -0.362 54.488 54.840 0.017 0.000 0.825 100 L CB 0.213 42.241 42.059 -0.051 0.000 1.117 100 L HN 0.369 nan 8.230 nan 0.000 0.456 101 Y N 0.590 120.909 120.300 0.032 0.000 2.432 101 Y HA 0.724 5.274 4.550 -0.000 0.000 0.252 101 Y C 0.226 176.163 175.900 0.061 0.000 1.097 101 Y CA -0.420 57.711 58.100 0.052 0.000 1.250 101 Y CB 0.394 38.888 38.460 0.057 0.000 1.245 101 Y HN 0.397 nan 8.280 nan 0.000 0.522 102 A N 1.424 123.987 122.820 -0.429 0.000 2.455 102 A HA 0.423 4.743 4.320 -0.000 0.000 0.300 102 A C -1.677 175.643 177.584 -0.440 0.000 1.040 102 A CA -0.785 51.037 52.037 -0.358 0.000 0.697 102 A CB 1.037 19.768 19.000 -0.447 0.000 1.265 102 A HN 0.396 nan 8.150 nan 0.000 0.407 103 N N 2.482 121.000 118.700 -0.303 0.000 2.372 103 N HA 0.524 5.264 4.740 -0.000 0.000 0.291 103 N C -1.312 173.995 175.510 -0.338 0.000 1.024 103 N CA -0.470 52.391 53.050 -0.315 0.000 0.873 103 N CB 0.764 39.153 38.487 -0.164 0.000 1.206 103 N HN 0.470 nan 8.380 nan 0.000 0.486 104 I N 3.737 124.061 120.570 -0.409 0.000 2.382 104 I HA 0.379 4.549 4.170 -0.000 0.000 0.286 104 I C -0.149 175.857 176.117 -0.185 0.000 1.002 104 I CA -0.529 60.565 61.300 -0.342 0.000 1.135 104 I CB 1.188 38.884 38.000 -0.506 0.000 1.288 104 I HN 0.414 nan 8.210 nan 0.000 0.448 105 R N 6.866 127.292 120.500 -0.123 0.000 2.487 105 R HA 0.375 4.715 4.340 -0.000 0.000 0.288 105 R C -2.705 173.563 176.300 -0.054 0.000 1.394 105 R CA -1.595 54.460 56.100 -0.076 0.000 1.155 105 R CB 1.993 32.248 30.300 -0.076 0.000 1.156 105 R HN 0.293 nan 8.270 nan 0.000 0.553 106 P HA 0.263 nan 4.420 nan 0.000 0.275 106 P C -0.242 177.036 177.300 -0.037 0.000 1.227 106 P CA -0.265 62.826 63.100 -0.016 0.000 0.781 106 P CB 1.175 32.889 31.700 0.023 0.000 0.906 107 I N 2.508 123.047 120.570 -0.052 0.000 2.468 107 I HA 0.371 4.541 4.170 -0.000 0.000 0.285 107 I C 0.148 176.206 176.117 -0.099 0.000 1.039 107 I CA -0.632 60.621 61.300 -0.078 0.000 1.074 107 I CB 1.738 39.696 38.000 -0.070 0.000 1.228 107 I HN 0.359 nan 8.210 nan 0.000 0.436 108 K N 5.174 125.466 120.400 -0.179 0.000 2.378 108 K HA 0.677 4.997 4.320 -0.000 0.000 0.252 108 K C -1.404 174.976 176.600 -0.368 0.000 0.931 108 K CA -0.517 55.617 56.287 -0.254 0.000 0.794 108 K CB 2.407 34.722 32.500 -0.307 0.000 1.181 108 K HN 0.317 nan 8.250 nan 0.000 0.425 109 V N 5.388 125.158 119.914 -0.240 0.000 2.333 109 V HA 0.233 4.353 4.120 -0.000 0.000 0.274 109 V C -0.729 175.278 176.094 -0.144 0.000 1.028 109 V CA -0.719 61.462 62.300 -0.198 0.000 0.851 109 V CB 0.080 31.849 31.823 -0.089 0.000 1.000 109 V HN 0.622 nan 8.190 nan 0.000 0.456 110 Y N 3.719 124.014 120.300 -0.008 0.000 2.411 110 Y HA 0.210 4.760 4.550 -0.000 0.000 0.333 110 Y C 1.474 177.374 175.900 -0.001 0.000 1.186 110 Y CA -0.470 57.630 58.100 0.001 0.000 1.381 110 Y CB 0.337 38.800 38.460 0.005 0.000 1.273 110 Y HN 0.542 nan 8.280 nan 0.000 0.546 111 R N 1.246 121.855 120.500 0.181 0.000 2.103 111 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 111 R C 1.753 178.117 176.300 0.107 0.000 1.142 111 R CA 2.152 58.316 56.100 0.107 0.000 0.960 111 R CB -0.762 29.588 30.300 0.083 0.000 0.858 111 R HN 0.746 nan 8.270 nan 0.000 0.439 112 S N -0.688 115.085 115.700 0.121 0.000 2.522 112 S HA 0.039 4.509 4.470 -0.000 0.000 0.227 112 S C 1.373 176.060 174.600 0.146 0.000 0.986 112 S CA 0.568 58.843 58.200 0.125 0.000 0.929 112 S CB 0.023 63.274 63.200 0.085 0.000 0.769 112 S HN 0.331 nan 8.310 nan 0.000 0.529 113 L N 1.130 122.392 121.223 0.064 0.000 2.965 113 L HA 0.326 4.666 4.340 -0.000 0.000 0.254 113 L C 1.311 178.008 176.870 -0.288 0.000 1.220 113 L CA -0.103 54.628 54.840 -0.182 0.000 1.023 113 L CB 0.203 42.239 42.059 -0.039 0.000 1.355 113 L HN 0.128 nan 8.230 nan 0.000 0.545 114 V N 0.639 120.497 119.914 -0.092 0.000 2.490 114 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 114 V C 2.583 178.635 176.094 -0.070 0.000 1.061 114 V CA 2.099 64.372 62.300 -0.046 0.000 1.064 114 V CB -0.768 31.073 31.823 0.030 0.000 0.670 114 V HN 0.704 nan 8.190 nan 0.000 0.461 115 H N -1.015 118.072 119.070 0.029 0.000 2.521 115 H HA -0.019 4.537 4.556 -0.000 0.000 0.286 115 H C 1.961 177.302 175.328 0.022 0.000 1.034 115 H CA 1.579 57.640 56.048 0.022 0.000 1.278 115 H CB -0.430 29.344 29.762 0.019 0.000 1.386 115 H HN 0.401 nan 8.280 nan 0.000 0.567 116 V N 0.751 120.427 119.914 -0.397 0.000 3.052 116 V HA -0.080 4.040 4.120 -0.000 0.000 0.254 116 V C 1.475 177.518 176.094 -0.085 0.000 1.100 116 V CA 0.733 62.922 62.300 -0.184 0.000 1.112 116 V CB -0.111 31.578 31.823 -0.224 0.000 0.738 116 V HN 0.325 nan 8.190 nan 0.000 0.469 117 S N 1.188 116.837 115.700 -0.084 0.000 2.572 117 S HA 0.125 4.595 4.470 -0.000 0.000 0.279 117 S C -0.782 173.807 174.600 -0.018 0.000 1.341 117 S CA -0.875 57.298 58.200 -0.045 0.000 1.043 117 S CB 1.030 64.206 63.200 -0.040 0.000 0.887 117 S HN 0.264 nan 8.310 nan 0.000 0.516 118 P HA 0.089 nan 4.420 nan 0.000 0.229 118 P C -0.058 177.243 177.300 0.002 0.000 1.160 118 P CA 0.578 63.676 63.100 -0.002 0.000 0.777 118 P CB 0.014 31.712 31.700 -0.004 0.000 0.814 119 L N 0.356 121.579 121.223 -0.001 0.000 2.334 119 L HA 0.243 4.582 4.340 -0.000 0.000 0.277 119 L C 1.008 177.882 176.870 0.008 0.000 1.075 119 L CA -0.864 53.978 54.840 0.004 0.000 0.804 119 L CB 0.805 42.866 42.059 0.002 0.000 1.174 119 L HN -0.157 nan 8.230 nan 0.000 0.438 120 K N 1.334 121.740 120.400 0.010 0.000 2.380 120 K HA 0.009 4.329 4.320 -0.000 0.000 0.267 120 K C 1.221 177.830 176.600 0.014 0.000 0.990 120 K CA 0.549 56.844 56.287 0.014 0.000 0.946 120 K CB 0.713 33.220 32.500 0.012 0.000 0.937 120 K HN 0.757 nan 8.250 nan 0.000 0.491 121 E N 2.465 122.677 120.200 0.020 0.000 2.118 121 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 121 E C 2.153 178.761 176.600 0.015 0.000 0.992 121 E CA 2.304 58.716 56.400 0.021 0.000 0.804 121 E CB -0.797 28.920 29.700 0.029 0.000 0.741 121 E HN 0.665 nan 8.360 nan 0.000 0.458 122 K N 0.419 120.826 120.400 0.012 0.000 2.217 122 K HA 0.293 4.613 4.320 -0.000 0.000 0.202 122 K C 2.531 179.134 176.600 0.004 0.000 1.051 122 K CA 1.160 57.451 56.287 0.007 0.000 0.952 122 K CB -1.103 31.401 32.500 0.006 0.000 0.736 122 K HN 0.622 nan 8.250 nan 0.000 0.453 123 V N 0.517 120.434 119.914 0.006 0.000 2.307 123 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 123 V C 2.224 178.320 176.094 0.004 0.000 1.045 123 V CA 1.906 64.208 62.300 0.004 0.000 1.024 123 V CB -0.287 31.540 31.823 0.006 0.000 0.651 123 V HN 0.578 nan 8.190 nan 0.000 0.449 124 I N 0.624 121.198 120.570 0.006 0.000 2.264 124 I HA 0.013 4.183 4.170 -0.000 0.000 0.248 124 I C 1.820 177.939 176.117 0.004 0.000 1.111 124 I CA 1.245 62.548 61.300 0.005 0.000 1.382 124 I CB -1.008 36.995 38.000 0.005 0.000 1.060 124 I HN 0.646 nan 8.210 nan 0.000 0.418 125 G N 0.850 109.652 108.800 0.003 0.000 2.550 125 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.277 125 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.277 125 G C 0.911 175.812 174.900 0.002 0.000 1.190 125 G CA 0.643 45.743 45.100 -0.000 0.000 0.971 125 G HN 0.472 nan 8.290 nan 0.000 0.559 126 S N 0.596 116.294 115.700 -0.002 0.000 2.537 126 S HA 0.406 4.876 4.470 -0.000 0.000 0.240 126 S C 1.593 176.196 174.600 0.005 0.000 0.981 126 S CA 1.343 59.544 58.200 0.001 0.000 0.948 126 S CB -0.405 62.791 63.200 -0.006 0.000 0.759 126 S HN 2.750 nan 8.310 nan 0.000 0.531 127 G N -0.797 108.006 108.800 0.005 0.000 2.375 127 G HA2 0.224 4.184 3.960 -0.000 0.000 0.663 127 G HA3 0.224 4.184 3.960 -0.000 0.000 0.663 127 G C -1.383 173.520 174.900 0.005 0.000 1.391 127 G CA -0.589 44.516 45.100 0.008 0.000 0.949 127 G HN 0.592 nan 8.290 nan 0.000 0.646 128 V N 1.561 121.473 119.914 -0.002 0.000 2.384 128 V HA 0.725 4.845 4.120 -0.000 0.000 0.287 128 V C -0.685 175.401 176.094 -0.014 0.000 1.020 128 V CA -0.271 62.029 62.300 0.000 0.000 0.850 128 V CB 1.813 33.630 31.823 -0.010 0.000 0.987 128 V HN 0.841 nan 8.190 nan 0.000 0.436 129 D N 4.893 125.297 120.400 0.007 0.000 2.351 129 D HA 0.426 5.066 4.640 -0.000 0.000 0.235 129 D C -1.198 175.113 176.300 0.019 0.000 1.331 129 D CA -0.210 53.790 54.000 0.001 0.000 0.959 129 D CB 1.349 42.154 40.800 0.008 0.000 1.432 129 D HN 0.413 nan 8.370 nan 0.000 0.544 130 L N 0.530 121.759 121.223 0.009 0.000 2.341 130 L HA 0.899 5.239 4.340 -0.000 0.000 0.254 130 L C -1.462 175.400 176.870 -0.014 0.000 1.040 130 L CA -1.160 53.691 54.840 0.017 0.000 0.837 130 L CB 1.876 43.959 42.059 0.041 0.000 1.425 130 L HN -0.065 nan 8.230 nan 0.000 0.414 131 V N -0.329 119.569 119.914 -0.026 0.000 2.668 131 V HA 0.633 4.752 4.120 -0.000 0.000 0.304 131 V C -0.660 175.388 176.094 -0.077 0.000 1.071 131 V CA 0.120 62.394 62.300 -0.044 0.000 0.894 131 V CB 2.246 34.056 31.823 -0.020 0.000 1.008 131 V HN 0.978 nan 8.190 nan 0.000 0.425 132 T N 6.309 120.807 114.554 -0.093 0.000 2.780 132 T HA 0.497 4.847 4.350 -0.000 0.000 0.294 132 T C -0.297 174.341 174.700 -0.104 0.000 0.949 132 T CA -0.126 61.912 62.100 -0.104 0.000 1.074 132 T CB 1.158 69.962 68.868 -0.107 0.000 0.910 132 T HN 0.587 nan 8.240 nan 0.000 0.501 133 V N 5.092 124.955 119.914 -0.085 0.000 2.313 133 V HA 0.419 4.539 4.120 -0.000 0.000 0.278 133 V C 0.310 176.391 176.094 -0.022 0.000 1.017 133 V CA -0.815 61.434 62.300 -0.085 0.000 0.823 133 V CB 0.854 32.636 31.823 -0.069 0.000 1.010 133 V HN 0.698 nan 8.190 nan 0.000 0.443 134 R N 3.569 124.043 120.500 -0.043 0.000 2.294 134 R HA 0.342 4.682 4.340 -0.000 0.000 0.319 134 R C -0.007 176.330 176.300 0.061 0.000 0.984 134 R CA -0.594 55.511 56.100 0.009 0.000 0.861 134 R CB 1.102 31.388 30.300 -0.023 0.000 1.104 134 R HN 0.651 nan 8.270 nan 0.000 0.451 135 E N 4.719 125.021 120.200 0.169 0.000 2.415 135 E HA -0.043 4.307 4.350 -0.000 0.000 0.263 135 E C -0.001 176.731 176.600 0.220 0.000 0.995 135 E CA 0.412 56.970 56.400 0.263 0.000 0.915 135 E CB 0.853 30.818 29.700 0.442 0.000 0.951 135 E HN 0.698 nan 8.360 nan 0.000 0.449 136 L N 2.683 124.036 121.223 0.217 0.000 2.749 136 L HA 0.001 4.341 4.340 -0.000 0.000 0.242 136 L C 1.916 178.925 176.870 0.232 0.000 1.103 136 L CA 0.463 55.426 54.840 0.205 0.000 0.906 136 L CB 0.129 42.250 42.059 0.102 0.000 1.228 136 L HN 0.429 nan 8.230 nan 0.000 0.517 137 S N -1.393 114.430 115.700 0.206 0.000 2.528 137 S HA 0.032 4.502 4.470 -0.000 0.000 0.219 137 S C 0.538 175.193 174.600 0.092 0.000 0.985 137 S CA 0.243 58.464 58.200 0.035 0.000 0.914 137 S CB 0.151 63.378 63.200 0.045 0.000 0.776 137 S HN 0.356 nan 8.310 nan 0.000 0.526 138 Y N 0.279 120.656 120.300 0.128 0.000 3.080 138 Y HA 0.532 5.082 4.550 -0.000 0.000 0.254 138 Y C 0.895 176.737 175.900 -0.096 0.000 2.152 138 Y CA -0.323 57.797 58.100 0.033 0.000 1.006 138 Y CB 0.631 39.038 38.460 -0.090 0.000 2.289 138 Y HN 0.412 nan 8.280 nan 0.000 0.403 139 G N 0.861 109.141 108.800 -0.867 0.000 2.601 139 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.252 139 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.252 139 G C 0.623 175.205 174.900 -0.530 0.000 1.294 139 G CA 0.246 44.795 45.100 -0.920 0.000 0.912 139 G HN 1.326 nan 8.290 nan 0.000 0.574 140 V N -0.146 119.499 119.914 -0.448 0.000 2.809 140 V HA 0.008 4.128 4.120 -0.000 0.000 0.256 140 V C 2.432 178.431 176.094 -0.158 0.000 1.080 140 V CA 2.622 64.737 62.300 -0.308 0.000 1.102 140 V CB -0.702 30.951 31.823 -0.283 0.000 0.705 140 V HN 0.621 nan 8.190 nan 0.000 0.475 141 Y N -0.964 119.181 120.300 -0.258 0.000 2.439 141 Y HA -0.021 4.529 4.550 -0.000 0.000 0.292 141 Y C 1.775 177.255 175.900 -0.699 0.000 1.130 141 Y CA 0.769 58.596 58.100 -0.454 0.000 1.254 141 Y CB -0.532 37.636 38.460 -0.486 0.000 1.000 141 Y HN 0.482 nan 8.280 nan 0.000 0.554 142 Y N -1.829 118.496 120.300 0.042 0.000 2.448 142 Y HA 0.402 4.952 4.550 -0.000 0.000 0.257 142 Y C 1.685 177.584 175.900 -0.000 0.000 1.089 142 Y CA -0.681 57.451 58.100 0.053 0.000 1.245 142 Y CB -0.143 38.412 38.460 0.159 0.000 1.282 142 Y HN -0.144 nan 8.280 nan 0.000 0.529 143 G N 1.404 110.166 108.800 -0.062 0.000 2.414 143 G HA2 0.308 4.268 3.960 -0.000 0.000 0.236 143 G HA3 0.308 4.268 3.960 -0.000 0.000 0.236 143 G C -0.192 174.698 174.900 -0.015 0.000 1.293 143 G CA -0.122 44.892 45.100 -0.144 0.000 0.869 143 G HN -0.029 nan 8.290 nan 0.000 0.556 144 Q N 0.779 120.604 119.800 0.041 0.000 2.348 144 Q HA 0.431 4.771 4.340 -0.000 0.000 0.271 144 Q C -2.102 173.950 176.000 0.086 0.000 1.067 144 Q CA -1.519 54.323 55.803 0.065 0.000 0.839 144 Q CB 2.363 31.153 28.738 0.087 0.000 1.354 144 Q HN 0.474 nan 8.270 nan 0.000 0.447 145 P HA 0.339 nan 4.420 nan 0.000 0.276 145 P C -0.830 176.550 177.300 0.134 0.000 1.252 145 P CA -0.303 62.906 63.100 0.182 0.000 0.802 145 P CB 1.081 32.971 31.700 0.317 0.000 1.035 146 R N -0.765 119.652 120.500 -0.138 0.000 2.680 146 R HA 0.849 5.188 4.340 -0.000 0.000 0.269 146 R C -0.904 174.872 176.300 -0.873 0.000 1.026 146 R CA -0.936 54.804 56.100 -0.600 0.000 0.889 146 R CB 1.429 31.549 30.300 -0.301 0.000 1.241 146 R HN 0.713 nan 8.270 nan 0.000 0.463 147 G N 0.502 108.569 108.800 -1.222 0.000 2.328 147 G HA2 0.413 4.373 3.960 -0.000 0.000 0.295 147 G HA3 0.413 4.373 3.960 -0.000 0.000 0.295 147 G C -2.491 172.124 174.900 -0.475 0.000 1.413 147 G CA -0.747 43.926 45.100 -0.711 0.000 0.817 147 G HN 0.531 nan 8.290 nan 0.000 0.546 148 L N 0.912 122.035 121.223 -0.166 0.000 2.464 148 L HA 0.782 5.122 4.340 -0.000 0.000 0.266 148 L C -0.875 176.006 176.870 0.019 0.000 0.965 148 L CA -0.479 54.335 54.840 -0.044 0.000 0.833 148 L CB 2.040 44.062 42.059 -0.062 0.000 1.296 148 L HN 1.000 nan 8.230 nan 0.000 0.405 149 D N 2.256 122.692 120.400 0.060 0.000 2.784 149 D HA 0.533 5.173 4.640 -0.000 0.000 0.256 149 D C 0.723 177.044 176.300 0.036 0.000 1.129 149 D CA 0.275 54.305 54.000 0.050 0.000 1.102 149 D CB 0.444 41.285 40.800 0.069 0.000 1.330 149 D HN 0.392 nan 8.370 nan 0.000 0.626 150 E N -0.698 119.520 120.200 0.029 0.000 2.152 150 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 150 E C 1.587 178.201 176.600 0.023 0.000 0.983 150 E CA 1.837 58.249 56.400 0.021 0.000 0.818 150 E CB -0.993 28.717 29.700 0.016 0.000 0.758 150 E HN 0.721 nan 8.360 nan 0.000 0.467 151 E N -0.171 120.047 120.200 0.030 0.000 2.460 151 E HA 0.121 4.471 4.350 -0.000 0.000 0.200 151 E C 0.653 177.276 176.600 0.038 0.000 1.011 151 E CA 0.439 56.855 56.400 0.027 0.000 0.912 151 E CB 0.124 29.836 29.700 0.020 0.000 0.953 151 E HN 0.424 nan 8.360 nan 0.000 0.494 152 K N -0.519 119.918 120.400 0.062 0.000 2.546 152 K HA 0.671 4.991 4.320 -0.000 0.000 0.264 152 K C -0.826 175.854 176.600 0.134 0.000 0.937 152 K CA -0.998 55.343 56.287 0.090 0.000 0.833 152 K CB 1.896 34.449 32.500 0.089 0.000 1.378 152 K HN 0.038 nan 8.250 nan 0.000 0.432 153 G N 2.105 110.986 108.800 0.135 0.000 2.524 153 G HA2 0.784 4.744 3.960 -0.000 0.000 0.310 153 G HA3 0.784 4.744 3.960 -0.000 0.000 0.310 153 G C -1.419 173.614 174.900 0.222 0.000 1.279 153 G CA -0.950 44.228 45.100 0.130 0.000 0.974 153 G HN 0.588 nan 8.290 nan 0.000 0.484 154 F N -0.622 119.320 119.950 -0.013 0.000 2.631 154 F HA 0.805 5.332 4.527 -0.000 0.000 0.308 154 F C -1.401 174.386 175.800 -0.021 0.000 1.097 154 F CA -1.680 56.311 58.000 -0.015 0.000 0.952 154 F CB 1.546 40.539 39.000 -0.012 0.000 1.307 154 F HN 0.435 nan 8.300 nan 0.000 0.450 155 D N -0.328 120.119 120.400 0.079 0.000 2.581 155 D HA 0.574 5.214 4.640 -0.000 0.000 0.232 155 D C -1.382 174.960 176.300 0.071 0.000 1.143 155 D CA -0.779 53.212 54.000 -0.014 0.000 0.881 155 D CB 2.403 43.177 40.800 -0.044 0.000 1.500 155 D HN 0.667 nan 8.370 nan 0.000 0.458 156 T N 1.220 115.783 114.554 0.014 0.000 2.770 156 T HA 0.358 4.708 4.350 -0.000 0.000 0.283 156 T C -0.431 174.191 174.700 -0.130 0.000 0.988 156 T CA -0.532 61.560 62.100 -0.013 0.000 0.957 156 T CB 0.773 69.649 68.868 0.014 0.000 0.930 156 T HN 0.266 nan 8.240 nan 0.000 0.443 157 M N 5.620 125.141 119.600 -0.132 0.000 2.105 157 M HA 0.610 5.089 4.480 -0.000 0.000 0.350 157 M C -1.163 174.996 176.300 -0.237 0.000 1.308 157 M CA -0.402 54.765 55.300 -0.222 0.000 1.108 157 M CB 0.053 32.557 32.600 -0.160 0.000 1.622 157 M HN 0.694 nan 8.290 nan 0.000 0.468 158 I N 4.447 124.735 120.570 -0.470 0.000 2.752 158 I HA 0.490 4.660 4.170 -0.000 0.000 0.295 158 I C -2.171 173.531 176.117 -0.691 0.000 1.219 158 I CA -0.550 60.499 61.300 -0.418 0.000 1.030 158 I CB 1.899 39.666 38.000 -0.389 0.000 1.259 158 I HN 0.696 nan 8.210 nan 0.000 0.423 159 Y N 4.418 124.740 120.300 0.037 0.000 2.512 159 Y HA 0.522 5.072 4.550 -0.000 0.000 0.348 159 Y C -0.834 175.229 175.900 0.272 0.000 0.990 159 Y CA -0.594 57.657 58.100 0.251 0.000 1.033 159 Y CB 1.771 40.425 38.460 0.323 0.000 1.259 159 Y HN 0.630 nan 8.280 nan 0.000 0.461 160 D N -0.183 120.506 120.400 0.481 0.000 2.450 160 D HA 0.351 4.991 4.640 -0.000 0.000 0.238 160 D C 0.806 177.234 176.300 0.213 0.000 1.020 160 D CA -1.029 53.141 54.000 0.284 0.000 1.010 160 D CB 1.151 42.072 40.800 0.202 0.000 1.342 160 D HN 0.450 nan 8.370 nan 0.000 0.530 161 R N 0.441 121.012 120.500 0.119 0.000 2.080 161 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 161 R C 1.908 178.226 176.300 0.031 0.000 1.137 161 R CA 2.215 58.350 56.100 0.059 0.000 0.943 161 R CB -0.202 30.116 30.300 0.031 0.000 0.846 161 R HN 0.645 nan 8.270 nan 0.000 0.431 162 K N -0.798 119.615 120.400 0.022 0.000 2.097 162 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 162 K C 1.734 178.330 176.600 -0.006 0.000 1.049 162 K CA 1.900 58.180 56.287 -0.012 0.000 0.933 162 K CB -0.332 32.147 32.500 -0.035 0.000 0.717 162 K HN 0.090 nan 8.250 nan 0.000 0.442 163 T N 1.367 115.953 114.554 0.054 0.000 2.737 163 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 163 T C 2.071 176.833 174.700 0.104 0.000 1.038 163 T CA 1.442 63.617 62.100 0.125 0.000 1.144 163 T CB -0.174 68.885 68.868 0.319 0.000 0.866 163 T HN 0.058 nan 8.240 nan 0.000 0.434 164 V N 1.381 121.323 119.914 0.046 0.000 2.453 164 V HA -0.115 4.005 4.120 -0.000 0.000 0.247 164 V C 2.464 178.425 176.094 -0.221 0.000 1.048 164 V CA 1.456 63.614 62.300 -0.237 0.000 1.049 164 V CB -0.610 31.007 31.823 -0.343 0.000 0.672 164 V HN 0.508 nan 8.190 nan 0.000 0.457 165 E N 0.048 120.180 120.200 -0.113 0.000 2.070 165 E HA -0.293 4.056 4.350 -0.000 0.000 0.197 165 E C 2.456 179.022 176.600 -0.056 0.000 1.004 165 E CA 1.681 58.031 56.400 -0.082 0.000 0.805 165 E CB -0.223 29.444 29.700 -0.054 0.000 0.744 165 E HN 0.433 nan 8.360 nan 0.000 0.451 166 R N 0.505 120.973 120.500 -0.054 0.000 2.070 166 R HA -0.169 4.171 4.340 -0.000 0.000 0.233 166 R C 2.399 178.720 176.300 0.034 0.000 1.137 166 R CA 1.355 57.420 56.100 -0.058 0.000 0.945 166 R CB -0.262 29.947 30.300 -0.151 0.000 0.845 166 R HN 0.150 nan 8.270 nan 0.000 0.430 167 I N 0.916 121.525 120.570 0.064 0.000 2.353 167 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 167 I C 2.069 178.219 176.117 0.055 0.000 1.119 167 I CA 1.376 62.757 61.300 0.136 0.000 1.417 167 I CB -0.248 37.853 38.000 0.169 0.000 1.078 167 I HN 0.261 nan 8.210 nan 0.000 0.421 168 A N 0.526 123.317 122.820 -0.048 0.000 1.877 168 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 168 A C 2.446 180.122 177.584 0.152 0.000 1.186 168 A CA 1.758 53.806 52.037 0.020 0.000 0.620 168 A CB -0.646 18.321 19.000 -0.054 0.000 0.822 168 A HN 0.431 nan 8.150 nan 0.000 0.443 169 R N -0.899 119.662 120.500 0.101 0.000 2.105 169 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 169 R C 2.270 178.638 176.300 0.114 0.000 1.135 169 R CA 1.785 57.959 56.100 0.123 0.000 0.967 169 R CB -0.789 29.594 30.300 0.139 0.000 0.861 169 R HN 0.536 nan 8.270 nan 0.000 0.442 170 T N 0.822 115.463 114.554 0.146 0.000 2.684 170 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 170 T C 1.943 176.702 174.700 0.099 0.000 1.036 170 T CA 1.616 63.829 62.100 0.189 0.000 1.148 170 T CB -0.270 68.776 68.868 0.296 0.000 0.863 170 T HN 0.418 nan 8.240 nan 0.000 0.436 171 A N 0.623 123.459 122.820 0.027 0.000 1.898 171 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 171 A C 2.000 179.441 177.584 -0.239 0.000 1.181 171 A CA 1.173 53.150 52.037 -0.100 0.000 0.620 171 A CB -1.006 17.908 19.000 -0.144 0.000 0.819 171 A HN 0.454 nan 8.150 nan 0.000 0.442 172 F N 0.668 120.454 119.950 -0.273 0.000 2.161 172 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 172 F C 2.537 178.093 175.800 -0.408 0.000 1.089 172 F CA 1.708 59.383 58.000 -0.541 0.000 1.282 172 F CB -0.051 38.182 39.000 -1.278 0.000 1.010 172 F HN 0.236 nan 8.300 nan 0.000 0.485 173 E N 0.047 120.196 120.200 -0.084 0.000 2.150 173 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 173 E C 2.468 179.120 176.600 0.087 0.000 0.985 173 E CA 1.002 57.448 56.400 0.077 0.000 0.814 173 E CB -0.359 29.428 29.700 0.146 0.000 0.752 173 E HN 0.457 nan 8.360 nan 0.000 0.466 174 I N 1.087 121.695 120.570 0.063 0.000 2.286 174 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 174 I C 2.531 178.668 176.117 0.033 0.000 1.104 174 I CA 0.862 62.216 61.300 0.091 0.000 1.397 174 I CB -0.300 37.749 38.000 0.082 0.000 1.072 174 I HN -0.012 nan 8.210 nan 0.000 0.417 175 A N 0.668 123.458 122.820 -0.050 0.000 1.883 175 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 175 A C 2.319 179.904 177.584 0.002 0.000 1.186 175 A CA 1.766 53.761 52.037 -0.070 0.000 0.624 175 A CB -0.565 18.312 19.000 -0.205 0.000 0.822 175 A HN 0.279 nan 8.150 nan 0.000 0.444 176 K N -0.484 119.942 120.400 0.043 0.000 2.089 176 K HA -0.210 4.109 4.320 -0.000 0.000 0.210 176 K C 1.019 177.666 176.600 0.079 0.000 1.048 176 K CA 1.997 58.345 56.287 0.102 0.000 0.926 176 K CB -0.263 32.333 32.500 0.161 0.000 0.714 176 K HN 0.683 nan 8.250 nan 0.000 0.448 177 N N -0.585 118.158 118.700 0.072 0.000 2.270 177 N HA 0.055 4.794 4.740 -0.000 0.000 0.198 177 N C 0.556 176.095 175.510 0.048 0.000 1.117 177 N CA -0.144 52.943 53.050 0.062 0.000 0.845 177 N CB 0.608 39.139 38.487 0.074 0.000 0.980 177 N HN 0.049 nan 8.380 nan 0.000 0.486 178 R N 0.030 120.554 120.500 0.041 0.000 2.624 178 R HA 0.396 4.735 4.340 -0.000 0.000 0.104 178 R C 0.381 176.694 176.300 0.023 0.000 1.178 178 R CA -0.487 55.632 56.100 0.030 0.000 0.986 178 R CB 0.391 30.707 30.300 0.028 0.000 0.855 178 R HN -0.088 nan 8.270 nan 0.000 0.386 179 R N 1.490 121.998 120.500 0.013 0.000 2.466 179 R HA 0.205 4.545 4.340 -0.000 0.000 0.279 179 R C -0.527 175.778 176.300 0.008 0.000 0.976 179 R CA 0.024 56.130 56.100 0.010 0.000 1.081 179 R CB 0.387 30.691 30.300 0.006 0.000 1.215 179 R HN 0.378 nan 8.270 nan 0.000 0.546 180 K N 0.637 121.043 120.400 0.010 0.000 3.077 180 K HA -0.196 4.124 4.320 -0.000 0.000 0.264 180 K C -0.546 176.053 176.600 -0.002 0.000 1.008 180 K CA 0.922 57.221 56.287 0.019 0.000 0.740 180 K CB -1.257 31.269 32.500 0.044 0.000 1.273 180 K HN 0.005 nan 8.250 nan 0.000 0.477 181 K N 0.520 120.896 120.400 -0.040 0.000 2.482 181 K HA 0.509 4.829 4.320 -0.000 0.000 0.251 181 K C -1.022 175.502 176.600 -0.127 0.000 0.936 181 K CA -0.661 55.590 56.287 -0.060 0.000 0.791 181 K CB 2.223 34.703 32.500 -0.034 0.000 1.213 181 K HN 0.122 nan 8.250 nan 0.000 0.428 182 V N 3.319 123.115 119.914 -0.197 0.000 2.495 182 V HA 0.517 4.636 4.120 -0.000 0.000 0.298 182 V C -0.116 175.889 176.094 -0.148 0.000 1.031 182 V CA -0.636 61.499 62.300 -0.275 0.000 0.871 182 V CB 2.229 33.648 31.823 -0.673 0.000 0.988 182 V HN 1.006 nan 8.190 nan 0.000 0.432 183 T N 3.308 117.829 114.554 -0.054 0.000 2.758 183 T HA 0.335 4.685 4.350 -0.000 0.000 0.285 183 T C -0.038 174.668 174.700 0.009 0.000 0.981 183 T CA -0.108 61.997 62.100 0.008 0.000 0.965 183 T CB 1.296 70.284 68.868 0.200 0.000 0.927 183 T HN 0.648 nan 8.240 nan 0.000 0.448 184 S N 2.897 118.607 115.700 0.016 0.000 2.480 184 S HA 0.588 5.058 4.470 -0.000 0.000 0.286 184 S C -0.396 174.329 174.600 0.209 0.000 1.180 184 S CA -0.639 57.672 58.200 0.185 0.000 1.075 184 S CB 0.375 63.744 63.200 0.281 0.000 0.996 184 S HN 0.465 nan 8.310 nan 0.000 0.487 185 V N 5.797 125.817 119.914 0.177 0.000 2.384 185 V HA 0.552 4.672 4.120 -0.000 0.000 0.287 185 V C -0.461 175.658 176.094 0.042 0.000 1.020 185 V CA -0.650 61.690 62.300 0.067 0.000 0.850 185 V CB 1.204 33.017 31.823 -0.017 0.000 0.987 185 V HN 1.020 nan 8.190 nan 0.000 0.436 186 D N 3.892 124.329 120.400 0.062 0.000 2.895 186 D HA 0.497 5.136 4.640 -0.000 0.000 0.320 186 D C -0.555 175.819 176.300 0.125 0.000 1.249 186 D CA -0.903 53.166 54.000 0.114 0.000 0.997 186 D CB 1.575 42.438 40.800 0.105 0.000 1.430 186 D HN 0.174 nan 8.370 nan 0.000 0.558 187 K N -0.867 119.663 120.400 0.217 0.000 3.271 187 K HA 0.657 4.977 4.320 -0.000 0.000 0.192 187 K C 0.298 176.951 176.600 0.088 0.000 1.108 187 K CA -0.003 56.343 56.287 0.100 0.000 0.902 187 K CB 0.191 32.709 32.500 0.030 0.000 0.889 187 K HN 0.473 nan 8.250 nan 0.000 0.520 188 A N 0.753 123.701 122.820 0.214 0.000 2.121 188 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 188 A C 1.445 179.073 177.584 0.074 0.000 1.154 188 A CA 1.493 53.629 52.037 0.165 0.000 0.679 188 A CB -0.561 18.566 19.000 0.211 0.000 0.795 188 A HN 0.652 nan 8.150 nan 0.000 0.458 189 N N 0.171 118.848 118.700 -0.039 0.000 2.550 189 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 189 N C 1.018 176.416 175.510 -0.187 0.000 1.110 189 N CA 1.862 54.810 53.050 -0.169 0.000 0.912 189 N CB -0.271 37.952 38.487 -0.440 0.000 0.968 189 N HN 0.765 nan 8.380 nan 0.000 0.448 190 V N -4.150 115.653 119.914 -0.185 0.000 3.245 190 V HA 0.416 4.536 4.120 -0.000 0.000 0.246 190 V C 0.351 176.293 176.094 -0.254 0.000 1.487 190 V CA -0.347 61.832 62.300 -0.202 0.000 1.154 190 V CB 0.182 31.904 31.823 -0.169 0.000 0.971 190 V HN -0.025 nan 8.190 nan 0.000 0.443 191 L N 0.676 121.795 121.223 -0.173 0.000 2.295 191 L HA 0.510 4.850 4.340 -0.000 0.000 0.285 191 L C 0.946 177.745 176.870 -0.118 0.000 1.035 191 L CA -0.816 53.941 54.840 -0.138 0.000 0.806 191 L CB 1.570 43.639 42.059 0.016 0.000 1.214 191 L HN 0.150 nan 8.230 nan 0.000 0.426 192 Y N 0.761 121.098 120.300 0.062 0.000 2.224 192 Y HA -0.251 4.299 4.550 -0.000 0.000 0.289 192 Y C 2.753 178.718 175.900 0.109 0.000 1.146 192 Y CA 1.418 59.562 58.100 0.074 0.000 1.182 192 Y CB -0.477 38.016 38.460 0.054 0.000 0.983 192 Y HN 0.766 nan 8.280 nan 0.000 0.524 193 S N -1.541 114.307 115.700 0.246 0.000 2.382 193 S HA -0.195 4.274 4.470 -0.000 0.000 0.228 193 S C 2.148 176.921 174.600 0.287 0.000 1.027 193 S CA 1.485 59.840 58.200 0.259 0.000 0.991 193 S CB -0.825 62.495 63.200 0.201 0.000 0.823 193 S HN 0.323 nan 8.310 nan 0.000 0.469 194 S N 1.599 117.420 115.700 0.203 0.000 2.406 194 S HA 0.178 4.648 4.470 -0.000 0.000 0.228 194 S C 1.902 176.649 174.600 0.246 0.000 1.020 194 S CA 1.147 59.469 58.200 0.204 0.000 0.965 194 S CB -0.431 62.867 63.200 0.163 0.000 0.798 194 S HN 0.486 nan 8.310 nan 0.000 0.488 195 M N 0.919 120.641 119.600 0.202 0.000 2.117 195 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 195 M C 2.215 178.634 176.300 0.199 0.000 1.065 195 M CA 1.220 56.631 55.300 0.185 0.000 1.114 195 M CB -0.439 32.276 32.600 0.192 0.000 1.361 195 M HN 0.268 nan 8.290 nan 0.000 0.408 196 L N 0.227 121.591 121.223 0.235 0.000 1.994 196 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 196 L C 2.207 179.213 176.870 0.228 0.000 1.071 196 L CA 2.064 57.032 54.840 0.213 0.000 0.745 196 L CB -1.164 41.037 42.059 0.237 0.000 0.892 196 L HN 0.592 nan 8.230 nan 0.000 0.431 197 W N 1.597 122.940 121.300 0.072 0.000 2.290 197 W HA -0.353 4.307 4.660 -0.000 0.000 0.328 197 W C 2.791 179.335 176.519 0.042 0.000 1.272 197 W CA 2.702 60.053 57.345 0.009 0.000 1.262 197 W CB -0.563 28.866 29.460 -0.052 0.000 1.151 197 W HN 0.287 nan 8.180 nan 0.000 0.473 198 R N 0.861 121.563 120.500 0.338 0.000 2.081 198 R HA -0.222 4.118 4.340 -0.000 0.000 0.235 198 R C 2.554 178.880 176.300 0.043 0.000 1.131 198 R CA 2.202 58.399 56.100 0.161 0.000 0.960 198 R CB -0.606 29.721 30.300 0.044 0.000 0.856 198 R HN 0.125 nan 8.270 nan 0.000 0.436 199 K N -0.100 120.332 120.400 0.052 0.000 2.009 199 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 199 K C 1.807 178.413 176.600 0.009 0.000 1.049 199 K CA 1.831 58.137 56.287 0.032 0.000 0.929 199 K CB 0.007 32.538 32.500 0.050 0.000 0.714 199 K HN 0.082 nan 8.250 nan 0.000 0.440 200 V N 0.729 120.633 119.914 -0.017 0.000 2.453 200 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 200 V C 2.317 178.348 176.094 -0.105 0.000 1.048 200 V CA 1.293 63.553 62.300 -0.067 0.000 1.049 200 V CB -0.034 31.735 31.823 -0.091 0.000 0.672 200 V HN 0.169 nan 8.190 nan 0.000 0.457 201 V N 0.671 120.500 119.914 -0.142 0.000 2.343 201 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 201 V C 2.389 178.510 176.094 0.045 0.000 1.051 201 V CA 2.081 64.341 62.300 -0.065 0.000 1.036 201 V CB -0.844 30.968 31.823 -0.018 0.000 0.654 201 V HN 0.554 nan 8.190 nan 0.000 0.451 202 N N 0.080 118.839 118.700 0.099 0.000 2.166 202 N HA -0.174 4.565 4.740 -0.000 0.000 0.186 202 N C 1.870 177.385 175.510 0.010 0.000 1.019 202 N CA 1.507 54.620 53.050 0.105 0.000 0.856 202 N CB -0.198 38.353 38.487 0.106 0.000 0.993 202 N HN 0.615 nan 8.380 nan 0.000 0.426 203 E N 0.179 120.369 120.200 -0.017 0.000 2.031 203 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 203 E C 2.015 178.565 176.600 -0.084 0.000 0.994 203 E CA 1.020 57.393 56.400 -0.044 0.000 0.800 203 E CB -0.019 29.657 29.700 -0.039 0.000 0.752 203 E HN 0.039 nan 8.360 nan 0.000 0.447 204 V N 1.368 121.214 119.914 -0.113 0.000 2.332 204 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 204 V C 2.307 178.213 176.094 -0.313 0.000 1.055 204 V CA 1.796 63.997 62.300 -0.165 0.000 1.038 204 V CB -0.782 30.949 31.823 -0.153 0.000 0.651 204 V HN 0.352 nan 8.190 nan 0.000 0.450 205 A N -0.013 122.538 122.820 -0.447 0.000 2.032 205 A HA -0.266 4.054 4.320 -0.000 0.000 0.221 205 A C 2.320 179.776 177.584 -0.214 0.000 1.165 205 A CA 1.873 53.571 52.037 -0.566 0.000 0.645 205 A CB -0.547 18.340 19.000 -0.187 0.000 0.807 205 A HN 0.566 nan 8.150 nan 0.000 0.453 206 R N -0.232 120.188 120.500 -0.133 0.000 2.159 206 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 206 R C 1.572 177.793 176.300 -0.132 0.000 1.131 206 R CA 1.539 57.584 56.100 -0.092 0.000 0.982 206 R CB -0.277 29.979 30.300 -0.074 0.000 0.868 206 R HN 0.694 nan 8.270 nan 0.000 0.453 207 E N -0.731 119.352 120.200 -0.194 0.000 2.482 207 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 207 E C -0.366 175.859 176.600 -0.624 0.000 1.047 207 E CA 0.601 56.777 56.400 -0.374 0.000 0.869 207 E CB 0.293 29.741 29.700 -0.421 0.000 0.836 207 E HN 0.388 nan 8.360 nan 0.000 0.520 208 Y N -0.344 119.849 120.300 -0.179 0.000 2.511 208 Y HA 0.204 4.754 4.550 -0.000 0.000 0.356 208 Y C -1.859 174.028 175.900 -0.022 0.000 1.002 208 Y CA -2.109 55.943 58.100 -0.080 0.000 1.127 208 Y CB 0.902 39.332 38.460 -0.050 0.000 1.137 208 Y HN 0.027 nan 8.280 nan 0.000 0.652 209 P HA -0.121 nan 4.420 nan 0.000 0.222 209 P C 0.437 177.786 177.300 0.082 0.000 1.147 209 P CA 1.451 64.581 63.100 0.049 0.000 0.790 209 P CB 0.531 32.236 31.700 0.007 0.000 0.780 210 D N -0.687 119.776 120.400 0.105 0.000 2.328 210 D HA 0.067 4.707 4.640 -0.000 0.000 0.226 210 D C 0.224 176.600 176.300 0.127 0.000 1.066 210 D CA 0.242 54.301 54.000 0.099 0.000 0.861 210 D CB 0.288 41.138 40.800 0.083 0.000 0.912 210 D HN 0.063 nan 8.370 nan 0.000 0.521 211 V N 1.242 121.271 119.914 0.191 0.000 2.398 211 V HA 0.120 4.240 4.120 -0.000 0.000 0.286 211 V C 0.377 176.576 176.094 0.175 0.000 1.026 211 V CA -1.022 61.398 62.300 0.200 0.000 0.868 211 V CB 2.213 34.243 31.823 0.346 0.000 0.982 211 V HN -0.037 nan 8.190 nan 0.000 0.443 212 E N 4.025 124.279 120.200 0.089 0.000 2.257 212 E HA 0.274 4.624 4.350 -0.000 0.000 0.278 212 E C -1.138 175.484 176.600 0.037 0.000 1.049 212 E CA -0.600 55.834 56.400 0.056 0.000 0.876 212 E CB 1.069 30.780 29.700 0.018 0.000 1.035 212 E HN 0.523 nan 8.360 nan 0.000 0.419 213 L N 4.880 126.134 121.223 0.052 0.000 2.296 213 L HA 0.409 4.749 4.340 -0.000 0.000 0.286 213 L C -0.838 175.969 176.870 -0.105 0.000 1.023 213 L CA -0.002 54.828 54.840 -0.017 0.000 0.812 213 L CB 1.814 43.925 42.059 0.086 0.000 1.223 213 L HN 0.458 nan 8.230 nan 0.000 0.421 214 T N 3.871 118.329 114.554 -0.161 0.000 2.912 214 T HA 0.578 4.928 4.350 -0.000 0.000 0.288 214 T C -0.947 173.593 174.700 -0.266 0.000 1.030 214 T CA -0.463 61.547 62.100 -0.151 0.000 1.020 214 T CB 0.956 69.786 68.868 -0.063 0.000 1.056 214 T HN 0.464 nan 8.240 nan 0.000 0.480 215 H N 1.232 120.304 119.070 0.002 0.000 2.538 215 H HA 0.628 5.184 4.556 -0.000 0.000 0.353 215 H C -0.749 174.513 175.328 -0.111 0.000 1.109 215 H CA -0.513 55.525 56.048 -0.017 0.000 1.192 215 H CB 2.316 32.065 29.762 -0.022 0.000 1.555 215 H HN 0.451 nan 8.280 nan 0.000 0.518 216 I N 2.132 122.705 120.570 0.005 0.000 2.865 216 I HA 0.267 4.437 4.170 -0.000 0.000 0.302 216 I C -1.011 175.011 176.117 -0.159 0.000 1.140 216 I CA -0.969 60.257 61.300 -0.123 0.000 1.021 216 I CB 1.948 39.960 38.000 0.021 0.000 1.233 216 I HN 0.335 nan 8.210 nan 0.000 0.427 217 Y N 4.940 125.239 120.300 -0.002 0.000 2.411 217 Y HA 0.084 4.634 4.550 -0.000 0.000 0.333 217 Y C 1.094 176.899 175.900 -0.159 0.000 1.186 217 Y CA -0.012 58.038 58.100 -0.084 0.000 1.381 217 Y CB 0.869 39.279 38.460 -0.083 0.000 1.273 217 Y HN 0.398 nan 8.280 nan 0.000 0.546 218 V N 2.575 122.392 119.914 -0.162 0.000 2.380 218 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 218 V C 1.569 177.530 176.094 -0.222 0.000 1.063 218 V CA 2.732 64.813 62.300 -0.364 0.000 1.055 218 V CB -0.355 30.861 31.823 -1.011 0.000 0.657 218 V HN 1.000 nan 8.190 nan 0.000 0.455 219 D N -0.504 119.799 120.400 -0.163 0.000 2.117 219 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 219 D C 1.759 178.040 176.300 -0.031 0.000 0.982 219 D CA 1.593 55.535 54.000 -0.097 0.000 0.828 219 D CB -1.003 39.745 40.800 -0.087 0.000 0.967 219 D HN 0.465 nan 8.370 nan 0.000 0.464 220 N N 1.283 119.994 118.700 0.019 0.000 2.166 220 N HA -0.054 4.685 4.740 -0.000 0.000 0.186 220 N C 1.888 177.429 175.510 0.052 0.000 1.019 220 N CA 1.724 54.801 53.050 0.045 0.000 0.856 220 N CB -0.607 37.928 38.487 0.079 0.000 0.993 220 N HN 0.369 nan 8.380 nan 0.000 0.426 221 A N 0.889 123.728 122.820 0.032 0.000 1.902 221 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 221 A C 2.344 179.929 177.584 0.001 0.000 1.181 221 A CA 1.883 53.946 52.037 0.044 0.000 0.623 221 A CB -0.909 18.055 19.000 -0.061 0.000 0.818 221 A HN 0.306 nan 8.150 nan 0.000 0.443 222 A N -0.669 122.127 122.820 -0.040 0.000 1.940 222 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 222 A C 2.268 179.850 177.584 -0.003 0.000 1.176 222 A CA 2.062 54.075 52.037 -0.040 0.000 0.631 222 A CB -0.500 18.467 19.000 -0.055 0.000 0.814 222 A HN 0.652 nan 8.150 nan 0.000 0.446 223 M N -1.238 118.370 119.600 0.013 0.000 2.200 223 M HA -0.129 4.350 4.480 -0.000 0.000 0.265 223 M C 1.892 178.225 176.300 0.055 0.000 1.066 223 M CA 1.406 56.722 55.300 0.026 0.000 1.127 223 M CB -0.061 32.551 32.600 0.020 0.000 1.379 223 M HN 0.317 nan 8.290 nan 0.000 0.420 224 Q N 0.266 120.128 119.800 0.102 0.000 2.297 224 Q HA -0.023 4.317 4.340 -0.000 0.000 0.204 224 Q C 2.082 178.234 176.000 0.253 0.000 0.962 224 Q CA 1.085 56.987 55.803 0.165 0.000 0.879 224 Q CB -0.335 28.539 28.738 0.227 0.000 0.947 224 Q HN 0.569 nan 8.270 nan 0.000 0.462 225 L N -0.120 121.226 121.223 0.205 0.000 2.191 225 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 225 L C 2.017 178.938 176.870 0.085 0.000 1.103 225 L CA 0.914 55.837 54.840 0.139 0.000 0.769 225 L CB -0.161 41.895 42.059 -0.005 0.000 0.908 225 L HN 0.172 nan 8.230 nan 0.000 0.438 226 I N -1.481 119.124 120.570 0.059 0.000 2.628 226 I HA -0.160 4.010 4.170 -0.000 0.000 0.255 226 I C 2.083 178.220 176.117 0.033 0.000 1.119 226 I CA 0.542 61.862 61.300 0.034 0.000 1.448 226 I CB 0.066 38.077 38.000 0.018 0.000 1.133 226 I HN 0.080 nan 8.210 nan 0.000 0.438 227 L N 0.213 121.457 121.223 0.036 0.000 2.131 227 L HA -0.017 4.323 4.340 -0.000 0.000 0.206 227 L C 1.280 178.157 176.870 0.012 0.000 1.087 227 L CA 1.095 55.947 54.840 0.020 0.000 0.767 227 L CB 0.046 42.113 42.059 0.013 0.000 0.917 227 L HN 0.119 nan 8.230 nan 0.000 0.441 228 K N -0.392 120.020 120.400 0.019 0.000 3.218 228 K HA 0.166 4.486 4.320 -0.000 0.000 0.187 228 K C -2.190 174.406 176.600 -0.007 0.000 1.186 228 K CA -0.803 55.474 56.287 -0.016 0.000 0.827 228 K CB 1.092 33.553 32.500 -0.065 0.000 1.083 228 K HN -0.222 nan 8.250 nan 0.000 0.583 229 P HA -0.135 nan 4.420 nan 0.000 0.225 229 P C 0.958 178.334 177.300 0.127 0.000 1.148 229 P CA 1.000 64.217 63.100 0.196 0.000 0.779 229 P CB 0.242 32.023 31.700 0.134 0.000 0.780 230 S N 0.276 115.982 115.700 0.009 0.000 2.515 230 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 230 S C 2.023 176.571 174.600 -0.087 0.000 0.987 230 S CA 0.503 58.693 58.200 -0.016 0.000 0.936 230 S CB -1.144 62.041 63.200 -0.025 0.000 0.766 230 S HN 0.382 nan 8.310 nan 0.000 0.528 231 Q N -0.300 119.358 119.800 -0.236 0.000 2.369 231 Q HA 0.094 4.434 4.340 -0.000 0.000 0.206 231 Q C -0.401 175.361 176.000 -0.396 0.000 0.963 231 Q CA 0.356 55.930 55.803 -0.382 0.000 0.894 231 Q CB -0.426 27.960 28.738 -0.586 0.000 0.965 231 Q HN 0.564 nan 8.270 nan 0.000 0.475 232 F N 1.316 121.244 119.950 -0.037 0.000 2.394 232 F HA 0.243 4.770 4.527 -0.000 0.000 0.340 232 F C 0.696 176.469 175.800 -0.045 0.000 1.105 232 F CA -1.011 56.962 58.000 -0.045 0.000 1.124 232 F CB 1.424 40.398 39.000 -0.044 0.000 1.145 232 F HN -0.003 nan 8.300 nan 0.000 0.505 233 D N 1.045 121.536 120.400 0.152 0.000 2.949 233 D HA 0.160 4.800 4.640 -0.000 0.000 0.247 233 D C -0.639 175.681 176.300 0.034 0.000 1.552 233 D CA 0.577 54.613 54.000 0.060 0.000 1.231 233 D CB 0.226 41.035 40.800 0.015 0.000 0.990 233 D HN 0.093 nan 8.370 nan 0.000 0.270 234 V N 2.017 121.923 119.914 -0.014 0.000 2.439 234 V HA 0.376 4.496 4.120 -0.000 0.000 0.282 234 V C 0.044 176.102 176.094 -0.059 0.000 1.039 234 V CA -0.479 61.785 62.300 -0.061 0.000 0.913 234 V CB 1.406 33.151 31.823 -0.129 0.000 0.983 234 V HN 0.211 nan 8.190 nan 0.000 0.460 235 I N 5.970 126.492 120.570 -0.081 0.000 2.355 235 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 235 I C -0.690 175.391 176.117 -0.060 0.000 0.999 235 I CA -0.581 60.659 61.300 -0.099 0.000 1.163 235 I CB 1.583 39.448 38.000 -0.225 0.000 1.316 235 I HN 0.404 nan 8.210 nan 0.000 0.454 236 L N 7.322 128.543 121.223 -0.003 0.000 2.282 236 L HA 0.732 5.072 4.340 -0.000 0.000 0.288 236 L C -0.281 176.726 176.870 0.228 0.000 1.033 236 L CA 0.673 55.572 54.840 0.099 0.000 0.807 236 L CB 1.468 43.576 42.059 0.082 0.000 1.209 236 L HN 0.674 nan 8.230 nan 0.000 0.423 237 T N 1.800 116.489 114.554 0.226 0.000 2.711 237 T HA 0.542 4.892 4.350 -0.000 0.000 0.302 237 T C -0.438 174.134 174.700 -0.212 0.000 1.373 237 T CA 0.179 62.292 62.100 0.022 0.000 1.000 237 T CB 0.866 69.721 68.868 -0.022 0.000 1.483 237 T HN 0.906 nan 8.240 nan 0.000 0.499 238 T N 0.915 115.080 114.554 -0.649 0.000 2.754 238 T HA 0.307 4.656 4.350 -0.000 0.000 0.286 238 T C 1.340 175.871 174.700 -0.281 0.000 0.997 238 T CA -0.279 61.387 62.100 -0.723 0.000 0.982 238 T CB 0.344 68.629 68.868 -0.973 0.000 1.027 238 T HN 0.547 nan 8.240 nan 0.000 0.529 239 N N 0.032 118.641 118.700 -0.152 0.000 2.007 239 N HA -0.158 4.582 4.740 -0.000 0.000 0.197 239 N C 1.803 177.105 175.510 -0.346 0.000 1.050 239 N CA 2.062 55.011 53.050 -0.168 0.000 0.856 239 N CB -0.696 37.691 38.487 -0.168 0.000 1.050 239 N HN 0.744 nan 8.380 nan 0.000 0.423 240 M N -0.233 119.002 119.600 -0.610 0.000 2.067 240 M HA -0.034 4.446 4.480 -0.000 0.000 0.260 240 M C 1.619 177.834 176.300 -0.141 0.000 1.069 240 M CA 1.439 56.438 55.300 -0.501 0.000 1.117 240 M CB -0.607 31.620 32.600 -0.621 0.000 1.334 240 M HN 0.079 nan 8.290 nan 0.000 0.407 241 F N -0.020 119.815 119.950 -0.191 0.000 2.171 241 F HA 0.099 4.626 4.527 -0.000 0.000 0.300 241 F C 2.520 178.241 175.800 -0.132 0.000 1.090 241 F CA 1.028 58.933 58.000 -0.159 0.000 1.293 241 F CB -2.050 36.829 39.000 -0.201 0.000 1.013 241 F HN 0.299 nan 8.300 nan 0.000 0.486 242 G N -0.688 108.129 108.800 0.029 0.000 2.432 242 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 242 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 242 G C 1.469 176.372 174.900 0.005 0.000 1.135 242 G CA 1.049 46.145 45.100 -0.006 0.000 0.767 242 G HN 0.295 nan 8.290 nan 0.000 0.550 243 D N 0.707 121.126 120.400 0.031 0.000 2.097 243 D HA -0.076 4.563 4.640 -0.000 0.000 0.195 243 D C 2.536 178.864 176.300 0.046 0.000 0.989 243 D CA 0.691 54.731 54.000 0.067 0.000 0.827 243 D CB -0.201 40.697 40.800 0.164 0.000 0.966 243 D HN 0.374 nan 8.370 nan 0.000 0.456 244 I N -0.075 120.529 120.570 0.056 0.000 2.193 244 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 244 I C 2.501 178.617 176.117 -0.001 0.000 1.084 244 I CA 0.525 61.848 61.300 0.037 0.000 1.365 244 I CB -0.166 37.871 38.000 0.062 0.000 1.064 244 I HN 0.028 nan 8.210 nan 0.000 0.410 245 L N 0.479 121.693 121.223 -0.016 0.000 2.083 245 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 245 L C 2.805 179.630 176.870 -0.074 0.000 1.083 245 L CA 1.650 56.452 54.840 -0.063 0.000 0.752 245 L CB -0.636 41.365 42.059 -0.096 0.000 0.899 245 L HN 0.385 nan 8.230 nan 0.000 0.433 246 S N -1.378 114.288 115.700 -0.057 0.000 2.406 246 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 246 S C 1.540 176.111 174.600 -0.048 0.000 1.020 246 S CA 0.990 59.153 58.200 -0.062 0.000 0.965 246 S CB -0.270 62.897 63.200 -0.056 0.000 0.798 246 S HN 0.355 nan 8.310 nan 0.000 0.488 247 D N 1.570 121.951 120.400 -0.032 0.000 2.123 247 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 247 D C 1.963 178.246 176.300 -0.029 0.000 0.976 247 D CA 1.170 55.155 54.000 -0.025 0.000 0.831 247 D CB -0.433 40.359 40.800 -0.012 0.000 0.974 247 D HN 0.685 nan 8.370 nan 0.000 0.469 248 E N 0.785 120.965 120.200 -0.033 0.000 2.058 248 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 248 E C 1.980 178.553 176.600 -0.044 0.000 0.997 248 E CA 1.730 58.108 56.400 -0.036 0.000 0.801 248 E CB 0.086 29.761 29.700 -0.043 0.000 0.746 248 E HN 0.211 nan 8.360 nan 0.000 0.450 249 S N 0.096 115.759 115.700 -0.061 0.000 2.423 249 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 249 S C 2.092 176.660 174.600 -0.053 0.000 1.014 249 S CA 0.853 59.014 58.200 -0.065 0.000 0.965 249 S CB -0.114 63.028 63.200 -0.096 0.000 0.785 249 S HN 0.377 nan 8.310 nan 0.000 0.495 250 A N 1.455 124.247 122.820 -0.047 0.000 2.067 250 A HA 0.409 4.729 4.320 -0.000 0.000 0.219 250 A C 2.369 179.932 177.584 -0.034 0.000 1.158 250 A CA 1.279 53.292 52.037 -0.040 0.000 0.661 250 A CB -1.152 17.828 19.000 -0.033 0.000 0.801 250 A HN 0.887 nan 8.150 nan 0.000 0.452 251 A N -0.291 122.511 122.820 -0.030 0.000 2.119 251 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 251 A C 1.994 179.562 177.584 -0.027 0.000 1.153 251 A CA 1.009 53.032 52.037 -0.024 0.000 0.692 251 A CB -0.430 18.558 19.000 -0.019 0.000 0.799 251 A HN 0.494 nan 8.150 nan 0.000 0.458 252 L N -0.635 120.568 121.223 -0.034 0.000 2.072 252 L HA -0.069 4.270 4.340 -0.000 0.000 0.205 252 L C -0.615 176.226 176.870 -0.048 0.000 1.079 252 L CA 1.175 55.994 54.840 -0.035 0.000 0.752 252 L CB -1.592 40.447 42.059 -0.034 0.000 0.906 252 L HN 0.219 nan 8.230 nan 0.000 0.436 253 P HA -0.005 nan 4.420 nan 0.000 0.229 253 P C 1.016 178.283 177.300 -0.055 0.000 1.160 253 P CA 1.300 64.353 63.100 -0.078 0.000 0.777 253 P CB 0.115 31.752 31.700 -0.104 0.000 0.814 254 G N -0.847 107.929 108.800 -0.039 0.000 2.155 254 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 254 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 254 G C 0.175 175.066 174.900 -0.015 0.000 0.983 254 G CA 0.333 45.418 45.100 -0.026 0.000 0.676 254 G HN 0.658 nan 8.290 nan 0.000 0.528 255 S N -1.240 114.453 115.700 -0.013 0.000 2.614 255 S HA 0.586 5.056 4.470 -0.000 0.000 0.275 255 S C 1.130 175.731 174.600 0.002 0.000 1.161 255 S CA -0.407 57.794 58.200 0.002 0.000 0.969 255 S CB 1.050 64.259 63.200 0.015 0.000 1.059 255 S HN 0.375 nan 8.310 nan 0.000 0.482 256 L N 3.883 125.108 121.223 0.003 0.000 2.275 256 L HA 0.083 4.422 4.340 -0.000 0.000 0.215 256 L C 2.519 179.396 176.870 0.012 0.000 1.119 256 L CA 1.345 56.186 54.840 0.002 0.000 0.790 256 L CB -0.545 41.514 42.059 -0.000 0.000 0.919 256 L HN 0.893 nan 8.230 nan 0.000 0.443 257 G N -0.160 108.653 108.800 0.021 0.000 2.625 257 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.214 257 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.214 257 G C 1.475 176.403 174.900 0.048 0.000 1.132 257 G CA 0.228 45.348 45.100 0.033 0.000 0.782 257 G HN 0.316 nan 8.290 nan 0.000 0.538 258 L N -0.417 120.834 121.223 0.046 0.000 2.554 258 L HA 0.363 4.702 4.340 -0.000 0.000 0.225 258 L C 0.491 177.391 176.870 0.050 0.000 1.104 258 L CA -0.010 54.871 54.840 0.070 0.000 0.866 258 L CB 0.178 42.275 42.059 0.062 0.000 1.047 258 L HN 0.047 nan 8.230 nan 0.000 0.468 259 L N 2.523 123.762 121.223 0.026 0.000 2.280 259 L HA 0.419 4.759 4.340 -0.000 0.000 0.287 259 L C -2.285 174.600 176.870 0.026 0.000 1.023 259 L CA -1.718 53.129 54.840 0.012 0.000 0.819 259 L CB 1.423 43.477 42.059 -0.009 0.000 1.212 259 L HN -0.197 nan 8.230 nan 0.000 0.420 260 P HA 0.285 nan 4.420 nan 0.000 0.280 260 P C -0.939 176.388 177.300 0.045 0.000 1.272 260 P CA -0.530 62.609 63.100 0.066 0.000 0.819 260 P CB 2.219 33.984 31.700 0.108 0.000 1.122 261 S N -0.781 114.953 115.700 0.057 0.000 2.536 261 S HA 0.708 5.178 4.470 -0.000 0.000 0.271 261 S C -1.652 172.965 174.600 0.027 0.000 1.134 261 S CA -0.604 57.598 58.200 0.004 0.000 0.897 261 S CB 0.740 63.919 63.200 -0.035 0.000 1.094 261 S HN 0.648 nan 8.310 nan 0.000 0.473 262 A N 2.626 125.400 122.820 -0.076 0.000 2.393 262 A HA 0.844 5.164 4.320 -0.000 0.000 0.306 262 A C -0.649 176.692 177.584 -0.405 0.000 1.050 262 A CA -0.593 51.312 52.037 -0.220 0.000 0.724 262 A CB 1.808 20.791 19.000 -0.027 0.000 1.248 262 A HN 0.711 nan 8.150 nan 0.000 0.424 263 S N 1.113 116.563 115.700 -0.415 0.000 2.482 263 S HA 0.768 5.238 4.470 -0.000 0.000 0.303 263 S C -1.126 173.329 174.600 -0.241 0.000 1.091 263 S CA -0.307 57.659 58.200 -0.389 0.000 1.057 263 S CB 0.627 63.677 63.200 -0.250 0.000 1.031 263 S HN 0.432 nan 8.310 nan 0.000 0.485 264 F N 1.812 121.487 119.950 -0.459 0.000 2.420 264 F HA 0.810 5.337 4.527 -0.000 0.000 0.342 264 F C 0.958 176.459 175.800 -0.498 0.000 1.113 264 F CA -0.931 56.771 58.000 -0.497 0.000 1.059 264 F CB 1.229 39.836 39.000 -0.655 0.000 1.128 264 F HN 0.761 nan 8.300 nan 0.000 0.475 265 G N 1.925 110.745 108.800 0.035 0.000 2.664 265 G HA2 0.184 4.144 3.960 -0.000 0.000 0.303 265 G HA3 0.184 4.144 3.960 -0.000 0.000 0.303 265 G C -0.093 174.899 174.900 0.155 0.000 1.243 265 G CA -0.530 44.646 45.100 0.127 0.000 0.826 265 G HN 0.298 nan 8.290 nan 0.000 0.498 266 D N 0.296 120.754 120.400 0.097 0.000 2.106 266 D HA -0.010 4.630 4.640 -0.000 0.000 0.191 266 D C 0.749 177.076 176.300 0.045 0.000 0.997 266 D CA 1.347 55.383 54.000 0.060 0.000 0.834 266 D CB 0.079 40.900 40.800 0.035 0.000 0.956 266 D HN 0.219 nan 8.370 nan 0.000 0.448 267 K N 0.092 120.511 120.400 0.033 0.000 2.340 267 K HA 0.330 4.650 4.320 -0.000 0.000 0.244 267 K C -0.626 175.979 176.600 0.007 0.000 0.973 267 K CA -0.773 55.530 56.287 0.026 0.000 0.828 267 K CB 1.574 34.096 32.500 0.035 0.000 1.226 267 K HN -0.162 nan 8.250 nan 0.000 0.437 268 N N 1.184 119.885 118.700 0.001 0.000 2.524 268 N HA 0.284 5.024 4.740 -0.000 0.000 0.283 268 N C -1.303 174.095 175.510 -0.186 0.000 1.142 268 N CA -0.489 52.506 53.050 -0.092 0.000 0.984 268 N CB 0.693 39.146 38.487 -0.057 0.000 1.155 268 N HN 0.270 nan 8.380 nan 0.000 0.467 269 L N 2.788 123.779 121.223 -0.387 0.000 2.325 269 L HA 0.459 4.799 4.340 -0.000 0.000 0.281 269 L C -1.743 174.827 176.870 -0.501 0.000 1.004 269 L CA -0.622 54.051 54.840 -0.278 0.000 0.823 269 L CB 0.464 42.428 42.059 -0.158 0.000 1.236 269 L HN 0.408 nan 8.230 nan 0.000 0.415 270 Y N 3.804 124.160 120.300 0.093 0.000 2.331 270 Y HA 0.671 5.221 4.550 -0.000 0.000 0.334 270 Y C -0.129 175.759 175.900 -0.020 0.000 0.960 270 Y CA -0.615 57.554 58.100 0.117 0.000 1.130 270 Y CB 1.536 40.174 38.460 0.296 0.000 1.164 270 Y HN 0.647 nan 8.280 nan 0.000 0.458 271 E N 2.572 122.804 120.200 0.052 0.000 2.390 271 E HA 0.519 4.869 4.350 -0.000 0.000 0.280 271 E C -3.373 173.204 176.600 -0.038 0.000 0.992 271 E CA -2.824 53.528 56.400 -0.079 0.000 0.790 271 E CB 2.418 32.064 29.700 -0.090 0.000 1.248 271 E HN 0.152 nan 8.360 nan 0.000 0.447 272 P HA 0.021 nan 4.420 nan 0.000 0.268 272 P C 0.168 177.453 177.300 -0.024 0.000 1.205 272 P CA 0.392 63.477 63.100 -0.025 0.000 0.771 272 P CB 0.862 32.542 31.700 -0.033 0.000 0.858 273 A N 3.386 126.198 122.820 -0.014 0.000 2.019 273 A HA 0.084 4.404 4.320 -0.000 0.000 0.219 273 A C 1.301 178.873 177.584 -0.021 0.000 1.164 273 A CA 1.722 53.746 52.037 -0.021 0.000 0.644 273 A CB -1.102 17.886 19.000 -0.020 0.000 0.805 273 A HN 0.621 nan 8.150 nan 0.000 0.449 274 G N -2.311 106.480 108.800 -0.015 0.000 2.521 274 G HA2 0.509 4.469 3.960 -0.000 0.000 0.323 274 G HA3 0.509 4.469 3.960 -0.000 0.000 0.323 274 G C 0.349 175.241 174.900 -0.014 0.000 1.211 274 G CA -0.055 45.038 45.100 -0.012 0.000 0.979 274 G HN 0.542 nan 8.290 nan 0.000 0.490 275 G N -1.149 107.646 108.800 -0.008 0.000 3.019 275 G HA2 0.597 4.557 3.960 -0.000 0.000 0.152 275 G HA3 0.597 4.557 3.960 -0.000 0.000 0.152 275 G C 0.732 175.634 174.900 0.004 0.000 1.320 275 G CA 0.430 45.526 45.100 -0.006 0.000 1.013 275 G HN 1.226 nan 8.290 nan 0.000 0.593 276 S N -1.142 114.566 115.700 0.013 0.000 2.558 276 S HA 0.461 4.931 4.470 -0.000 0.000 0.291 276 S C 0.403 175.020 174.600 0.028 0.000 1.306 276 S CA 0.706 58.924 58.200 0.030 0.000 1.056 276 S CB 0.086 63.312 63.200 0.044 0.000 0.836 276 S HN 1.806 nan 8.310 nan 0.000 0.504 277 A N 4.290 127.131 122.820 0.035 0.000 3.355 277 A HA 0.656 4.976 4.320 -0.000 0.000 0.290 277 A C -1.671 175.935 177.584 0.037 0.000 0.973 277 A CA -0.914 51.142 52.037 0.031 0.000 0.933 277 A CB 0.349 19.365 19.000 0.027 0.000 1.138 277 A HN 0.506 nan 8.150 nan 0.000 0.490 278 P HA -0.154 nan 4.420 nan 0.000 0.217 278 P C 1.341 178.658 177.300 0.028 0.000 1.151 278 P CA 2.260 65.385 63.100 0.042 0.000 0.849 278 P CB 0.122 31.845 31.700 0.039 0.000 0.787 279 D N -0.414 119.999 120.400 0.022 0.000 2.312 279 D HA -0.062 4.577 4.640 -0.000 0.000 0.211 279 D C 1.582 177.893 176.300 0.018 0.000 0.964 279 D CA 1.171 55.181 54.000 0.017 0.000 0.877 279 D CB -0.928 39.880 40.800 0.014 0.000 0.924 279 D HN 0.415 nan 8.370 nan 0.000 0.515 280 I N -4.804 115.780 120.570 0.023 0.000 4.154 280 I HA 0.583 4.753 4.170 -0.000 0.000 0.334 280 I C 1.303 177.437 176.117 0.028 0.000 1.371 280 I CA -0.302 61.013 61.300 0.024 0.000 1.110 280 I CB 0.508 38.522 38.000 0.025 0.000 1.085 280 I HN 0.123 nan 8.210 nan 0.000 0.398 281 A N 1.936 124.776 122.820 0.034 0.000 2.566 281 A HA 0.397 4.716 4.320 -0.000 0.000 0.245 281 A C 1.615 179.221 177.584 0.036 0.000 1.056 281 A CA 0.929 52.991 52.037 0.042 0.000 0.757 281 A CB -0.781 18.252 19.000 0.055 0.000 0.979 281 A HN 1.243 nan 8.150 nan 0.000 0.508 282 G N 2.109 110.932 108.800 0.037 0.000 2.205 282 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.261 282 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.261 282 G C 0.750 175.665 174.900 0.025 0.000 0.980 282 G CA 0.619 45.738 45.100 0.032 0.000 0.632 282 G HN 0.718 nan 8.290 nan 0.000 0.533 283 K N 0.493 120.908 120.400 0.024 0.000 2.404 283 K HA 0.199 4.519 4.320 -0.000 0.000 0.194 283 K C 1.081 177.694 176.600 0.022 0.000 1.023 283 K CA 0.048 56.348 56.287 0.021 0.000 1.094 283 K CB -0.183 32.329 32.500 0.020 0.000 0.841 283 K HN 0.477 nan 8.250 nan 0.000 0.523 284 N N 0.701 119.416 118.700 0.024 0.000 2.754 284 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 284 N C 0.128 175.652 175.510 0.024 0.000 1.093 284 N CA 0.452 53.516 53.050 0.023 0.000 0.699 284 N CB -1.451 37.047 38.487 0.019 0.000 1.016 284 N HN 0.326 nan 8.380 nan 0.000 0.552 285 I N -1.221 119.365 120.570 0.026 0.000 3.616 285 I HA 0.221 4.391 4.170 -0.000 0.000 0.296 285 I C 1.218 177.354 176.117 0.031 0.000 1.226 285 I CA 0.348 61.665 61.300 0.028 0.000 1.394 285 I CB -0.120 37.896 38.000 0.027 0.000 1.171 285 I HN 0.314 nan 8.210 nan 0.000 0.442 286 A N 2.076 124.914 122.820 0.031 0.000 2.531 286 A HA -0.034 4.286 4.320 -0.000 0.000 0.236 286 A C 0.267 177.872 177.584 0.035 0.000 1.062 286 A CA 0.211 52.267 52.037 0.032 0.000 0.760 286 A CB -0.172 18.846 19.000 0.031 0.000 0.995 286 A HN 0.362 nan 8.150 nan 0.000 0.501 287 N N 2.531 121.253 118.700 0.038 0.000 2.431 287 N HA 0.185 4.925 4.740 -0.000 0.000 0.265 287 N C -1.658 173.878 175.510 0.044 0.000 1.184 287 N CA -1.881 51.196 53.050 0.044 0.000 0.943 287 N CB 1.011 39.527 38.487 0.049 0.000 1.080 287 N HN 0.331 nan 8.380 nan 0.000 0.477 288 P HA 0.083 nan 4.420 nan 0.000 0.249 288 P C 1.423 178.762 177.300 0.064 0.000 1.229 288 P CA 0.332 63.462 63.100 0.052 0.000 0.788 288 P CB 0.459 32.187 31.700 0.047 0.000 1.072 289 I N 0.469 121.080 120.570 0.068 0.000 2.226 289 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 289 I C 2.490 178.663 176.117 0.093 0.000 1.100 289 I CA 1.465 62.816 61.300 0.085 0.000 1.374 289 I CB -0.726 37.335 38.000 0.102 0.000 1.057 289 I HN -0.055 nan 8.210 nan 0.000 0.413 290 A N 0.064 122.930 122.820 0.077 0.000 1.883 290 A HA -0.316 4.003 4.320 -0.000 0.000 0.217 290 A C 2.240 179.872 177.584 0.080 0.000 1.186 290 A CA 2.108 54.187 52.037 0.069 0.000 0.624 290 A CB -0.676 18.348 19.000 0.041 0.000 0.822 290 A HN 0.410 nan 8.150 nan 0.000 0.444 291 Q N -0.269 119.573 119.800 0.070 0.000 2.119 291 Q HA -0.032 4.308 4.340 -0.000 0.000 0.201 291 Q C 1.773 177.909 176.000 0.226 0.000 0.972 291 Q CA 1.587 57.443 55.803 0.089 0.000 0.847 291 Q CB -0.376 28.392 28.738 0.050 0.000 0.903 291 Q HN 0.716 nan 8.270 nan 0.000 0.433 292 I N -0.483 120.186 120.570 0.164 0.000 2.202 292 I HA -0.257 3.912 4.170 -0.000 0.000 0.242 292 I C 1.764 177.960 176.117 0.132 0.000 1.091 292 I CA 0.904 62.289 61.300 0.143 0.000 1.368 292 I CB -0.141 37.915 38.000 0.093 0.000 1.058 292 I HN 0.218 nan 8.210 nan 0.000 0.410 293 L N -0.315 120.985 121.223 0.129 0.000 2.275 293 L HA -0.134 4.205 4.340 -0.000 0.000 0.215 293 L C 2.513 179.475 176.870 0.152 0.000 1.119 293 L CA 0.705 55.620 54.840 0.124 0.000 0.790 293 L CB -0.474 41.659 42.059 0.123 0.000 0.919 293 L HN 0.161 nan 8.230 nan 0.000 0.443 294 S N 0.179 116.003 115.700 0.207 0.000 2.383 294 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 294 S C 1.860 176.661 174.600 0.335 0.000 1.026 294 S CA 0.957 59.337 58.200 0.301 0.000 0.981 294 S CB -0.199 63.177 63.200 0.294 0.000 0.818 294 S HN 0.274 nan 8.310 nan 0.000 0.472 295 L N 1.982 123.393 121.223 0.313 0.000 2.046 295 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 295 L C 2.350 179.149 176.870 -0.117 0.000 1.077 295 L CA 1.785 56.586 54.840 -0.064 0.000 0.747 295 L CB -0.853 41.097 42.059 -0.181 0.000 0.896 295 L HN 0.248 nan 8.230 nan 0.000 0.432 296 A N -0.630 122.179 122.820 -0.018 0.000 1.908 296 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 296 A C 2.286 179.849 177.584 -0.034 0.000 1.181 296 A CA 2.236 54.260 52.037 -0.022 0.000 0.627 296 A CB -0.606 18.407 19.000 0.023 0.000 0.818 296 A HN 0.549 nan 8.150 nan 0.000 0.445 297 M N -1.527 118.097 119.600 0.039 0.000 2.159 297 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 297 M C 2.447 178.696 176.300 -0.084 0.000 1.063 297 M CA 2.008 57.397 55.300 0.148 0.000 1.110 297 M CB -0.367 32.469 32.600 0.392 0.000 1.374 297 M HN 0.649 nan 8.290 nan 0.000 0.411 298 M N 0.694 119.957 119.600 -0.562 0.000 2.132 298 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 298 M C 1.932 177.989 176.300 -0.406 0.000 1.065 298 M CA 1.663 56.277 55.300 -1.144 0.000 1.122 298 M CB -0.054 31.919 32.600 -1.045 0.000 1.365 298 M HN 0.224 nan 8.290 nan 0.000 0.411 299 L N -0.057 121.060 121.223 -0.178 0.000 2.042 299 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 299 L C 2.518 179.357 176.870 -0.052 0.000 1.076 299 L CA 2.012 56.866 54.840 0.024 0.000 0.749 299 L CB -0.981 41.080 42.059 0.004 0.000 0.893 299 L HN 0.489 nan 8.230 nan 0.000 0.432 300 E N -0.772 119.334 120.200 -0.157 0.000 2.047 300 E HA -0.212 4.137 4.350 -0.000 0.000 0.191 300 E C 2.068 178.469 176.600 -0.333 0.000 0.987 300 E CA 1.137 57.374 56.400 -0.272 0.000 0.799 300 E CB 0.131 29.595 29.700 -0.394 0.000 0.752 300 E HN 0.537 nan 8.360 nan 0.000 0.449 301 H N -1.183 117.865 119.070 -0.037 0.000 2.582 301 H HA 0.236 4.792 4.556 -0.000 0.000 0.269 301 H C 1.924 177.174 175.328 -0.130 0.000 0.962 301 H CA 0.690 56.740 56.048 0.003 0.000 1.230 301 H CB 0.737 30.638 29.762 0.230 0.000 1.445 301 H HN 0.092 nan 8.280 nan 0.000 0.528 302 S N -0.058 115.527 115.700 -0.191 0.000 2.456 302 S HA 0.044 4.514 4.470 -0.000 0.000 0.224 302 S C 0.930 175.053 174.600 -0.796 0.000 1.035 302 S CA 0.407 58.288 58.200 -0.531 0.000 0.940 302 S CB 0.242 62.942 63.200 -0.833 0.000 0.799 302 S HN 0.155 nan 8.310 nan 0.000 0.508 303 F N 0.269 120.079 119.950 -0.233 0.000 2.728 303 F HA 0.379 4.906 4.527 -0.000 0.000 0.314 303 F C 1.668 177.166 175.800 -0.503 0.000 1.094 303 F CA -0.152 57.699 58.000 -0.248 0.000 1.217 303 F CB -0.194 38.779 39.000 -0.044 0.000 1.056 303 F HN 0.211 nan 8.300 nan 0.000 0.577 304 G N 1.116 109.486 108.800 -0.717 0.000 2.168 304 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.257 304 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.257 304 G C 0.494 175.311 174.900 -0.138 0.000 0.997 304 G CA 0.226 45.000 45.100 -0.544 0.000 0.708 304 G HN 0.314 nan 8.290 nan 0.000 0.520 305 M N 0.828 120.397 119.600 -0.052 0.000 3.690 305 M HA 0.307 4.787 4.480 -0.000 0.000 0.209 305 M C 1.860 178.154 176.300 -0.010 0.000 1.403 305 M CA -0.239 55.081 55.300 0.033 0.000 1.621 305 M CB 0.833 33.504 32.600 0.119 0.000 1.056 305 M HN 0.115 nan 8.290 nan 0.000 0.593 306 V N 0.891 120.783 119.914 -0.037 0.000 2.343 306 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 306 V C 2.012 178.074 176.094 -0.054 0.000 1.051 306 V CA 2.688 64.954 62.300 -0.057 0.000 1.036 306 V CB 0.112 31.908 31.823 -0.044 0.000 0.654 306 V HN 0.676 nan 8.190 nan 0.000 0.451 307 E N -0.517 119.655 120.200 -0.047 0.000 2.051 307 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 307 E C 2.021 178.521 176.600 -0.166 0.000 0.991 307 E CA 1.542 57.883 56.400 -0.099 0.000 0.799 307 E CB -0.515 29.129 29.700 -0.094 0.000 0.748 307 E HN 0.906 nan 8.360 nan 0.000 0.449 308 E N 0.493 120.630 120.200 -0.104 0.000 2.118 308 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 308 E C 2.088 178.653 176.600 -0.057 0.000 0.992 308 E CA 1.240 57.588 56.400 -0.086 0.000 0.804 308 E CB -0.397 29.406 29.700 0.171 0.000 0.741 308 E HN 0.415 nan 8.360 nan 0.000 0.458 309 A N 0.889 123.684 122.820 -0.042 0.000 1.930 309 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 309 A C 1.959 179.517 177.584 -0.043 0.000 1.175 309 A CA 1.014 53.030 52.037 -0.035 0.000 0.627 309 A CB -0.149 18.818 19.000 -0.055 0.000 0.815 309 A HN -0.008 nan 8.150 nan 0.000 0.443 310 R N -0.080 120.378 120.500 -0.069 0.000 2.115 310 R HA -0.026 4.314 4.340 -0.000 0.000 0.230 310 R C 1.673 177.922 176.300 -0.084 0.000 1.111 310 R CA 0.915 56.978 56.100 -0.061 0.000 0.976 310 R CB -0.353 29.906 30.300 -0.069 0.000 0.870 310 R HN 0.364 nan 8.270 nan 0.000 0.445 311 K N 0.850 121.155 120.400 -0.157 0.000 2.057 311 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 311 K C 2.192 178.762 176.600 -0.050 0.000 1.050 311 K CA 0.935 57.111 56.287 -0.184 0.000 0.935 311 K CB -0.352 31.875 32.500 -0.455 0.000 0.715 311 K HN 0.216 nan 8.250 nan 0.000 0.439 312 I N 1.238 121.807 120.570 -0.003 0.000 2.226 312 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 312 I C 2.323 178.459 176.117 0.032 0.000 1.100 312 I CA 1.179 62.505 61.300 0.043 0.000 1.374 312 I CB -0.277 37.753 38.000 0.049 0.000 1.057 312 I HN 0.089 nan 8.210 nan 0.000 0.413 313 E N 0.256 120.471 120.200 0.025 0.000 2.077 313 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 313 E C 2.104 178.723 176.600 0.030 0.000 0.989 313 E CA 1.370 57.800 56.400 0.051 0.000 0.800 313 E CB -0.427 29.307 29.700 0.057 0.000 0.746 313 E HN 0.385 nan 8.360 nan 0.000 0.452 314 R N 0.821 121.323 120.500 0.003 0.000 2.073 314 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 314 R C 2.286 178.574 176.300 -0.020 0.000 1.134 314 R CA 1.833 57.926 56.100 -0.013 0.000 0.952 314 R CB -0.966 29.316 30.300 -0.030 0.000 0.850 314 R HN 0.283 nan 8.270 nan 0.000 0.433 315 A N -0.284 122.534 122.820 -0.003 0.000 1.940 315 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 315 A C 2.334 179.908 177.584 -0.017 0.000 1.176 315 A CA 1.792 53.833 52.037 0.006 0.000 0.631 315 A CB -0.755 18.268 19.000 0.038 0.000 0.814 315 A HN 0.195 nan 8.150 nan 0.000 0.446 316 V N -0.294 119.606 119.914 -0.024 0.000 2.261 316 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 316 V C 2.482 178.468 176.094 -0.180 0.000 1.047 316 V CA 2.421 64.685 62.300 -0.059 0.000 1.015 316 V CB -0.790 31.026 31.823 -0.012 0.000 0.642 316 V HN 0.708 nan 8.190 nan 0.000 0.446 317 E N -0.278 119.776 120.200 -0.244 0.000 2.097 317 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 317 E C 2.183 178.656 176.600 -0.211 0.000 1.000 317 E CA 1.357 57.519 56.400 -0.398 0.000 0.804 317 E CB -0.153 29.412 29.700 -0.225 0.000 0.740 317 E HN 0.521 nan 8.360 nan 0.000 0.454 318 L N -0.318 120.846 121.223 -0.098 0.000 2.141 318 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 318 L C 2.330 179.203 176.870 0.004 0.000 1.094 318 L CA 0.482 55.301 54.840 -0.035 0.000 0.763 318 L CB -0.163 41.892 42.059 -0.007 0.000 0.908 318 L HN 0.110 nan 8.230 nan 0.000 0.437 319 V N -0.163 119.757 119.914 0.010 0.000 2.323 319 V HA -0.248 3.872 4.120 -0.000 0.000 0.244 319 V C 2.427 178.591 176.094 0.117 0.000 1.041 319 V CA 1.202 63.564 62.300 0.104 0.000 1.025 319 V CB -0.228 31.626 31.823 0.051 0.000 0.656 319 V HN 0.239 nan 8.190 nan 0.000 0.451 320 I N 0.349 120.911 120.570 -0.013 0.000 2.163 320 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 320 I C 2.553 178.659 176.117 -0.018 0.000 1.085 320 I CA 1.885 63.166 61.300 -0.032 0.000 1.347 320 I CB -1.241 36.645 38.000 -0.190 0.000 1.044 320 I HN 0.525 nan 8.210 nan 0.000 0.408 321 E N 1.081 121.254 120.200 -0.046 0.000 2.153 321 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 321 E C 1.876 178.465 176.600 -0.019 0.000 0.988 321 E CA 1.153 57.539 56.400 -0.023 0.000 0.811 321 E CB 0.022 29.706 29.700 -0.027 0.000 0.746 321 E HN 0.515 nan 8.360 nan 0.000 0.466 322 E N -1.184 119.011 120.200 -0.009 0.000 2.338 322 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 322 E C 1.104 177.582 176.600 -0.203 0.000 1.007 322 E CA 0.561 56.925 56.400 -0.059 0.000 0.849 322 E CB 0.119 29.846 29.700 0.044 0.000 0.774 322 E HN 0.528 nan 8.360 nan 0.000 0.506 323 G N -0.153 108.555 108.800 -0.153 0.000 2.211 323 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.201 323 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.201 323 G C -0.295 174.487 174.900 -0.196 0.000 0.997 323 G CA -0.306 44.682 45.100 -0.187 0.000 0.652 323 G HN 0.145 nan 8.290 nan 0.000 0.500 324 Y N 1.935 122.243 120.300 0.012 0.000 2.526 324 Y HA 0.616 5.165 4.550 -0.000 0.000 0.330 324 Y C 1.172 177.087 175.900 0.025 0.000 1.156 324 Y CA -0.031 58.078 58.100 0.015 0.000 1.419 324 Y CB 0.598 39.062 38.460 0.007 0.000 1.250 324 Y HN 0.052 nan 8.280 nan 0.000 0.540 325 R N 1.395 122.013 120.500 0.196 0.000 2.533 325 R HA 0.323 4.663 4.340 -0.000 0.000 0.288 325 R C -0.499 175.867 176.300 0.110 0.000 1.039 325 R CA -0.754 55.423 56.100 0.129 0.000 0.909 325 R CB 1.484 31.846 30.300 0.104 0.000 1.195 325 R HN 0.756 nan 8.270 nan 0.000 0.438 326 T N -1.453 113.154 114.554 0.088 0.000 2.816 326 T HA 0.210 4.560 4.350 -0.000 0.000 0.282 326 T C 1.386 176.124 174.700 0.063 0.000 0.993 326 T CA -0.714 61.427 62.100 0.068 0.000 0.994 326 T CB 1.685 70.587 68.868 0.057 0.000 1.025 326 T HN 0.613 nan 8.240 nan 0.000 0.529 327 R N 0.613 121.144 120.500 0.052 0.000 2.103 327 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 327 R C 2.548 178.876 176.300 0.047 0.000 1.142 327 R CA 2.430 58.558 56.100 0.046 0.000 0.960 327 R CB -1.348 28.974 30.300 0.038 0.000 0.858 327 R HN 0.934 nan 8.270 nan 0.000 0.439 328 D N 0.555 120.982 120.400 0.044 0.000 2.265 328 D HA -0.106 4.533 4.640 -0.000 0.000 0.208 328 D C 1.601 177.929 176.300 0.046 0.000 0.977 328 D CA 1.542 55.566 54.000 0.041 0.000 0.871 328 D CB -0.524 nan 40.800 nan 0.000 0.925 328 D HN 0.654 nan 8.370 nan 0.000 0.485 329 I N -5.106 115.500 120.570 0.059 0.000 4.225 329 I HA 0.605 4.775 4.170 -0.000 0.000 0.327 329 I C 0.920 177.097 176.117 0.100 0.000 1.422 329 I CA -0.388 60.953 61.300 0.068 0.000 1.150 329 I CB 0.797 38.839 38.000 0.069 0.000 1.192 329 I HN 0.161 nan 8.210 nan 0.000 0.440 330 A N 1.491 124.363 122.820 0.086 0.000 2.301 330 A HA 0.703 5.023 4.320 -0.000 0.000 0.298 330 A C 1.144 178.775 177.584 0.078 0.000 1.185 330 A CA 0.415 52.504 52.037 0.086 0.000 0.830 330 A CB 0.583 19.622 19.000 0.065 0.000 1.112 330 A HN 0.438 nan 8.150 nan 0.000 0.508 331 E N 1.769 122.016 120.200 0.079 0.000 2.046 331 E HA 0.107 4.457 4.350 -0.000 0.000 0.190 331 E C 0.822 177.439 176.600 0.028 0.000 0.982 331 E CA 1.349 57.780 56.400 0.051 0.000 0.800 331 E CB -1.017 28.693 29.700 0.016 0.000 0.756 331 E HN 1.106 nan 8.360 nan 0.000 0.449 332 D N 1.302 121.714 120.400 0.020 0.000 2.411 332 D HA 0.428 5.068 4.640 -0.000 0.000 0.225 332 D C -1.793 174.522 176.300 0.025 0.000 1.156 332 D CA -0.889 53.121 54.000 0.016 0.000 0.874 332 D CB 0.595 41.399 40.800 0.006 0.000 1.034 332 D HN 0.126 nan 8.370 nan 0.000 0.502 333 P HA -0.027 nan 4.420 nan 0.000 0.218 333 P C 1.677 178.994 177.300 0.029 0.000 1.149 333 P CA 1.706 64.824 63.100 0.030 0.000 0.817 333 P CB 0.308 32.024 31.700 0.026 0.000 0.785 334 E N -0.015 120.199 120.200 0.023 0.000 2.427 334 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 334 E C 1.789 178.405 176.600 0.027 0.000 1.028 334 E CA 1.410 57.823 56.400 0.023 0.000 0.864 334 E CB -1.351 28.360 29.700 0.017 0.000 0.813 334 E HN 0.399 nan 8.360 nan 0.000 0.514 335 K N 0.070 120.487 120.400 0.029 0.000 2.446 335 K HA 0.766 5.086 4.320 -0.000 0.000 0.203 335 K C 0.888 177.519 176.600 0.053 0.000 1.027 335 K CA 0.415 56.723 56.287 0.034 0.000 1.166 335 K CB -0.442 32.070 32.500 0.021 0.000 0.869 335 K HN 0.700 nan 8.250 nan 0.000 0.504 336 A N 0.819 123.671 122.820 0.053 0.000 2.363 336 A HA 0.592 4.912 4.320 -0.000 0.000 0.270 336 A C 0.641 178.267 177.584 0.070 0.000 1.121 336 A CA -0.040 52.036 52.037 0.065 0.000 0.800 336 A CB 0.281 19.313 19.000 0.053 0.000 1.052 336 A HN 1.012 nan 8.150 nan 0.000 0.493 337 V N 1.629 121.596 119.914 0.089 0.000 2.953 337 V HA 0.660 4.780 4.120 -0.000 0.000 0.304 337 V C 0.662 176.782 176.094 0.043 0.000 1.073 337 V CA -0.085 62.256 62.300 0.068 0.000 1.064 337 V CB 0.862 32.728 31.823 0.070 0.000 1.047 337 V HN 1.261 nan 8.190 nan 0.000 0.478 338 S N 2.112 117.827 115.700 0.026 0.000 2.634 338 S HA 0.192 4.661 4.470 -0.000 0.000 0.261 338 S C 1.120 175.730 174.600 0.017 0.000 1.271 338 S CA 0.348 58.561 58.200 0.021 0.000 0.985 338 S CB 0.662 63.872 63.200 0.015 0.000 0.968 338 S HN 0.918 nan 8.310 nan 0.000 0.568 339 T N 1.959 116.524 114.554 0.020 0.000 2.684 339 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 339 T C 2.250 176.957 174.700 0.011 0.000 1.036 339 T CA 2.139 64.251 62.100 0.020 0.000 1.148 339 T CB -0.975 67.909 68.868 0.025 0.000 0.863 339 T HN 0.878 nan 8.240 nan 0.000 0.436 340 S N 1.671 117.375 115.700 0.007 0.000 2.368 340 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 340 S C 2.095 176.685 174.600 -0.017 0.000 1.029 340 S CA 0.819 59.019 58.200 0.000 0.000 0.988 340 S CB -0.550 62.651 63.200 0.003 0.000 0.838 340 S HN 0.524 nan 8.310 nan 0.000 0.462 341 Q N 0.114 119.900 119.800 -0.023 0.000 2.084 341 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 341 Q C 2.240 178.187 176.000 -0.089 0.000 0.978 341 Q CA 1.682 57.453 55.803 -0.055 0.000 0.844 341 Q CB -0.349 28.362 28.738 -0.045 0.000 0.898 341 Q HN 0.556 nan 8.270 nan 0.000 0.426 342 M N 0.282 119.848 119.600 -0.058 0.000 2.117 342 M HA -0.060 4.420 4.480 -0.000 0.000 0.262 342 M C 1.859 178.127 176.300 -0.053 0.000 1.065 342 M CA 1.995 57.259 55.300 -0.060 0.000 1.114 342 M CB -0.745 31.851 32.600 -0.007 0.000 1.361 342 M HN 0.185 nan 8.290 nan 0.000 0.408 343 G N -0.680 108.103 108.800 -0.027 0.000 2.418 343 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 343 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 343 G C 1.268 176.149 174.900 -0.031 0.000 1.158 343 G CA 1.431 46.522 45.100 -0.015 0.000 0.771 343 G HN 0.596 nan 8.290 nan 0.000 0.545 344 D N 0.950 121.322 120.400 -0.046 0.000 2.117 344 D HA 0.035 4.675 4.640 -0.000 0.000 0.197 344 D C 2.513 178.766 176.300 -0.079 0.000 0.987 344 D CA 1.197 55.164 54.000 -0.055 0.000 0.829 344 D CB -0.346 40.420 40.800 -0.056 0.000 0.961 344 D HN 0.327 nan 8.370 nan 0.000 0.460 345 L N -0.301 120.844 121.223 -0.132 0.000 2.042 345 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 345 L C 2.895 179.709 176.870 -0.093 0.000 1.076 345 L CA 1.085 55.818 54.840 -0.179 0.000 0.749 345 L CB -0.352 41.492 42.059 -0.359 0.000 0.893 345 L HN 0.311 nan 8.230 nan 0.000 0.432 346 I N -1.224 119.309 120.570 -0.062 0.000 2.252 346 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 346 I C 2.635 178.751 176.117 -0.002 0.000 1.102 346 I CA 1.023 62.311 61.300 -0.020 0.000 1.385 346 I CB -0.417 37.579 38.000 -0.005 0.000 1.064 346 I HN 0.372 nan 8.210 nan 0.000 0.414 347 C N 1.044 120.337 119.300 -0.011 0.000 2.429 347 C HA -0.193 4.267 4.460 -0.000 0.000 0.277 347 C C 3.316 178.304 174.990 -0.002 0.000 1.262 347 C CA 1.668 60.682 59.018 -0.006 0.000 1.733 347 C CB -1.274 26.454 27.740 -0.020 0.000 2.010 347 C HN 0.563 nan 8.230 nan 0.000 0.483 348 K N 0.725 121.116 120.400 -0.015 0.000 2.097 348 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 348 K C 1.806 178.415 176.600 0.014 0.000 1.050 348 K CA 2.021 58.304 56.287 -0.008 0.000 0.938 348 K CB -0.467 32.020 32.500 -0.022 0.000 0.718 348 K HN 0.528 nan 8.250 nan 0.000 0.442 349 K N 0.227 120.636 120.400 0.015 0.000 2.025 349 K HA 0.001 4.320 4.320 -0.000 0.000 0.207 349 K C 1.998 178.638 176.600 0.067 0.000 1.049 349 K CA 1.277 57.585 56.287 0.035 0.000 0.933 349 K CB -0.518 31.997 32.500 0.025 0.000 0.714 349 K HN 0.231 nan 8.250 nan 0.000 0.438 350 L N 1.571 122.844 121.223 0.082 0.000 2.013 350 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 350 L C 1.942 178.940 176.870 0.214 0.000 1.073 350 L CA 2.100 57.038 54.840 0.165 0.000 0.753 350 L CB -0.897 41.265 42.059 0.173 0.000 0.890 350 L HN 0.218 nan 8.230 nan 0.000 0.432 351 E N -0.887 119.379 120.200 0.110 0.000 2.118 351 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 351 E C 2.081 178.748 176.600 0.111 0.000 0.992 351 E CA 1.144 57.590 56.400 0.076 0.000 0.804 351 E CB -0.468 29.236 29.700 0.008 0.000 0.741 351 E HN 0.737 nan 8.360 nan 0.000 0.458 352 E N 0.227 120.482 120.200 0.091 0.000 2.047 352 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 352 E C 2.251 178.911 176.600 0.100 0.000 0.987 352 E CA 1.566 58.013 56.400 0.078 0.000 0.799 352 E CB -0.179 29.553 29.700 0.055 0.000 0.752 352 E HN 0.624 nan 8.360 nan 0.000 0.449 353 I N -1.793 118.845 120.570 0.113 0.000 3.578 353 I HA 0.099 4.269 4.170 -0.000 0.000 0.295 353 I C 1.263 177.445 176.117 0.108 0.000 1.280 353 I CA -0.494 60.855 61.300 0.082 0.000 1.347 353 I CB -0.168 37.855 38.000 0.038 0.000 1.051 353 I HN 0.076 nan 8.210 nan 0.000 0.460 354 W N 0.000 121.300 121.300 -0.000 0.000 2.388 354 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 354 W CA 0.000 57.346 57.345 0.001 0.000 1.226 354 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 354 W HN 0.000 nan 8.180 nan 0.000 0.535