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 1rm6_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNILTDFRTH RPATLADAVN ALAAEATLPL GAGTDLLPNL RRGLGHPAAL DATA SEQUENCE VDLTGIDGLA TISTLADGSL RIGAGATLEA IAEHDAIRTT WPALAQAAES DATA SEQUENCE VAGPTHRAAA TLGGNLCQDT RCTFYNQSEW WRSGNGYCLK YKGDKCHVIV DATA SEQUENCE KSDRCYATYH GDVAPALMVL DARAEIVGPA GKRTVPVAQL FRESGAEHLT DATA SEQUENCE LEKGELLAAI EVPPTGAWSA AYSKVRIRDA VDFPLAGVAA ALQRDGDRIA DATA SEQUENCE GLRVAITGSN SAPLMVPVDA LLGGNWDDAA AETLAQLVRK TSNVLRTTIT DATA SEQUENCE GVKYRRRVLL AISRKVVDQL WEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 N N 4.836 123.532 118.700 -0.006 0.000 2.419 2 N HA 0.447 5.187 4.740 0.000 0.000 0.264 2 N C -0.821 174.691 175.510 0.002 0.000 1.031 2 N CA -0.194 52.858 53.050 0.003 0.000 0.951 2 N CB 1.404 39.895 38.487 0.006 0.000 1.101 2 N HN 0.657 nan 8.380 nan 0.000 0.488 3 I N 3.439 124.017 120.570 0.013 0.000 2.598 3 I HA 0.035 4.205 4.170 0.000 0.000 0.284 3 I C 0.350 176.483 176.117 0.026 0.000 1.140 3 I CA 0.496 61.807 61.300 0.019 0.000 1.420 3 I CB 0.286 38.311 38.000 0.042 0.000 1.387 3 I HN 0.262 nan 8.210 nan 0.000 0.553 4 L N 4.915 126.142 121.223 0.006 0.000 2.415 4 L HA 0.410 4.750 4.340 0.000 0.000 0.256 4 L C 0.294 177.173 176.870 0.014 0.000 1.010 4 L CA -0.870 53.989 54.840 0.033 0.000 0.826 4 L CB 2.562 44.627 42.059 0.009 0.000 1.405 4 L HN 0.611 nan 8.230 nan 0.000 0.410 5 T N -3.225 111.398 114.554 0.116 0.000 2.802 5 T HA 0.016 4.366 4.350 0.000 0.000 0.305 5 T C 0.112 174.789 174.700 -0.038 0.000 1.053 5 T CA -0.452 61.725 62.100 0.128 0.000 1.058 5 T CB 0.666 69.686 68.868 0.254 0.000 0.988 5 T HN 0.523 nan 8.240 nan 0.000 0.539 6 D N 1.423 121.808 120.400 -0.025 0.000 2.845 6 D HA 0.213 4.853 4.640 0.000 0.000 0.235 6 D C -0.132 176.128 176.300 -0.067 0.000 1.158 6 D CA -0.855 53.069 54.000 -0.127 0.000 0.990 6 D CB -1.190 39.578 40.800 -0.053 0.000 1.094 6 D HN 0.479 nan 8.370 nan 0.000 0.486 7 F N -0.501 119.449 119.950 -0.000 0.000 2.378 7 F HA 0.568 5.095 4.527 0.000 0.000 0.319 7 F C 0.631 176.398 175.800 -0.054 0.000 1.155 7 F CA -1.024 56.966 58.000 -0.016 0.000 1.157 7 F CB 0.470 39.462 39.000 -0.013 0.000 1.252 7 F HN -0.292 nan 8.300 nan 0.000 0.550 8 R N 0.432 121.071 120.500 0.232 0.000 2.500 8 R HA 0.439 4.779 4.340 0.000 0.000 0.277 8 R C -0.906 175.394 176.300 0.001 0.000 1.026 8 R CA -0.620 55.486 56.100 0.009 0.000 1.058 8 R CB 1.318 31.515 30.300 -0.170 0.000 1.078 8 R HN 0.791 nan 8.270 nan 0.000 0.509 9 T N 3.492 117.988 114.554 -0.096 0.000 2.864 9 T HA 0.275 4.625 4.350 0.000 0.000 0.310 9 T C -0.483 174.116 174.700 -0.168 0.000 1.040 9 T CA -0.659 61.407 62.100 -0.056 0.000 0.977 9 T CB 0.422 69.350 68.868 0.100 0.000 0.976 9 T HN 0.278 nan 8.240 nan 0.000 0.459 10 H N 2.727 121.830 119.070 0.056 0.000 2.487 10 H HA 0.410 4.966 4.556 0.000 0.000 0.333 10 H C 0.437 175.780 175.328 0.025 0.000 1.114 10 H CA -0.452 55.617 56.048 0.034 0.000 1.310 10 H CB 1.221 30.996 29.762 0.022 0.000 1.462 10 H HN 0.384 nan 8.280 nan 0.000 0.516 11 R N 3.188 123.773 120.500 0.140 0.000 2.564 11 R HA 0.225 4.565 4.340 0.000 0.000 0.282 11 R C -2.396 173.942 176.300 0.063 0.000 1.573 11 R CA -1.582 54.566 56.100 0.080 0.000 1.588 11 R CB 0.981 31.314 30.300 0.055 0.000 1.154 11 R HN 0.503 nan 8.270 nan 0.000 0.606 12 P HA 0.060 nan 4.420 nan 0.000 0.269 12 P C 0.089 177.400 177.300 0.018 0.000 1.209 12 P CA -0.009 63.108 63.100 0.028 0.000 0.776 12 P CB 1.385 33.093 31.700 0.013 0.000 0.876 13 A N 1.849 124.675 122.820 0.011 0.000 2.220 13 A HA 0.214 4.534 4.320 0.000 0.000 0.211 13 A C 1.004 178.588 177.584 0.001 0.000 1.176 13 A CA 0.974 53.015 52.037 0.007 0.000 0.834 13 A CB -0.325 18.679 19.000 0.007 0.000 0.868 13 A HN 0.716 nan 8.150 nan 0.000 0.488 14 T N -4.681 109.872 114.554 -0.003 0.000 2.883 14 T HA 0.566 4.916 4.350 0.000 0.000 0.296 14 T C 0.742 175.435 174.700 -0.012 0.000 1.117 14 T CA -0.586 61.510 62.100 -0.008 0.000 1.006 14 T CB 0.919 69.781 68.868 -0.010 0.000 1.191 14 T HN -0.061 nan 8.240 nan 0.000 0.508 15 L N 1.034 122.248 121.223 -0.015 0.000 2.083 15 L HA 0.027 4.367 4.340 0.000 0.000 0.209 15 L C 3.142 179.999 176.870 -0.023 0.000 1.083 15 L CA 1.676 56.504 54.840 -0.020 0.000 0.752 15 L CB -0.823 41.223 42.059 -0.023 0.000 0.899 15 L HN 0.974 nan 8.230 nan 0.000 0.433 16 A N -0.200 122.607 122.820 -0.022 0.000 1.902 16 A HA -0.237 4.083 4.320 0.000 0.000 0.217 16 A C 1.926 179.493 177.584 -0.028 0.000 1.181 16 A CA 1.994 54.016 52.037 -0.024 0.000 0.623 16 A CB -0.466 18.521 19.000 -0.021 0.000 0.818 16 A HN 0.362 nan 8.150 nan 0.000 0.443 17 D N -0.054 120.330 120.400 -0.026 0.000 2.178 17 D HA 0.003 4.643 4.640 0.000 0.000 0.202 17 D C 2.213 178.488 176.300 -0.042 0.000 0.974 17 D CA 1.315 55.295 54.000 -0.033 0.000 0.841 17 D CB -0.351 40.435 40.800 -0.024 0.000 0.953 17 D HN 0.432 nan 8.370 nan 0.000 0.478 18 A N 0.735 123.538 122.820 -0.029 0.000 1.902 18 A HA -0.122 4.198 4.320 0.000 0.000 0.217 18 A C 2.537 180.099 177.584 -0.036 0.000 1.181 18 A CA 1.037 53.059 52.037 -0.026 0.000 0.623 18 A CB -0.722 18.269 19.000 -0.015 0.000 0.818 18 A HN 0.127 nan 8.150 nan 0.000 0.443 19 V N 1.240 121.133 119.914 -0.035 0.000 2.295 19 V HA -0.271 3.849 4.120 0.000 0.000 0.246 19 V C 2.269 178.337 176.094 -0.044 0.000 1.049 19 V CA 2.138 64.416 62.300 -0.037 0.000 1.024 19 V CB -0.941 30.862 31.823 -0.034 0.000 0.648 19 V HN 0.576 nan 8.190 nan 0.000 0.447 20 N N 0.680 119.350 118.700 -0.050 0.000 2.166 20 N HA -0.123 4.617 4.740 0.000 0.000 0.186 20 N C 1.886 177.346 175.510 -0.084 0.000 1.019 20 N CA 1.633 54.648 53.050 -0.058 0.000 0.856 20 N CB -0.457 37.995 38.487 -0.058 0.000 0.993 20 N HN 0.505 nan 8.380 nan 0.000 0.426 21 A N 1.231 123.983 122.820 -0.112 0.000 1.933 21 A HA -0.014 4.306 4.320 0.000 0.000 0.218 21 A C 2.211 179.737 177.584 -0.096 0.000 1.175 21 A CA 0.782 52.708 52.037 -0.184 0.000 0.628 21 A CB -0.648 18.211 19.000 -0.235 0.000 0.814 21 A HN 0.218 nan 8.150 nan 0.000 0.444 22 L N -0.660 120.532 121.223 -0.052 0.000 2.622 22 L HA -0.064 4.276 4.340 0.000 0.000 0.233 22 L C 2.700 179.556 176.870 -0.022 0.000 1.156 22 L CA 0.400 55.225 54.840 -0.025 0.000 0.866 22 L CB -0.300 41.745 42.059 -0.024 0.000 0.980 22 L HN 0.444 nan 8.230 nan 0.000 0.448 23 A N 0.312 123.113 122.820 -0.032 0.000 2.014 23 A HA 0.141 4.461 4.320 0.000 0.000 0.218 23 A C 1.553 179.130 177.584 -0.011 0.000 1.163 23 A CA 0.833 52.857 52.037 -0.023 0.000 0.652 23 A CB -0.324 18.659 19.000 -0.028 0.000 0.808 23 A HN 0.325 nan 8.150 nan 0.000 0.449 24 A N 0.833 123.649 122.820 -0.007 0.000 2.386 24 A HA 0.408 4.728 4.320 0.000 0.000 0.246 24 A C 0.403 178.001 177.584 0.024 0.000 1.089 24 A CA -0.002 52.043 52.037 0.013 0.000 0.790 24 A CB -0.059 18.959 19.000 0.029 0.000 1.042 24 A HN 0.657 nan 8.150 nan 0.000 0.497 25 E N 0.431 120.650 120.200 0.031 0.000 2.383 25 E HA 0.430 4.780 4.350 0.000 0.000 0.264 25 E C 0.361 176.989 176.600 0.047 0.000 1.050 25 E CA -0.105 56.316 56.400 0.035 0.000 0.896 25 E CB 0.378 30.099 29.700 0.036 0.000 0.982 25 E HN 1.950 nan 8.360 nan 0.000 0.424 26 A N 2.167 125.015 122.820 0.047 0.000 2.687 26 A HA -0.167 4.153 4.320 0.000 0.000 0.299 26 A C -0.113 177.495 177.584 0.040 0.000 1.497 26 A CA 1.299 53.369 52.037 0.054 0.000 0.751 26 A CB -2.320 16.727 19.000 0.077 0.000 1.048 26 A HN 0.581 nan 8.150 nan 0.000 0.464 27 T N 0.527 115.097 114.554 0.027 0.000 2.807 27 T HA 0.662 5.012 4.350 0.000 0.000 0.279 27 T C -0.097 174.597 174.700 -0.009 0.000 0.993 27 T CA -0.379 61.732 62.100 0.018 0.000 0.970 27 T CB 1.224 70.119 68.868 0.045 0.000 0.950 27 T HN 0.531 nan 8.240 nan 0.000 0.441 28 L N 4.173 125.370 121.223 -0.043 0.000 2.354 28 L HA 0.569 4.909 4.340 0.000 0.000 0.269 28 L C -2.569 174.269 176.870 -0.053 0.000 1.005 28 L CA -2.773 52.035 54.840 -0.054 0.000 0.819 28 L CB 1.978 43.984 42.059 -0.088 0.000 1.311 28 L HN 0.316 nan 8.230 nan 0.000 0.423 29 P HA 0.255 nan 4.420 nan 0.000 0.274 29 P C -1.225 176.052 177.300 -0.037 0.000 1.231 29 P CA -0.312 62.772 63.100 -0.026 0.000 0.790 29 P CB 0.899 32.587 31.700 -0.020 0.000 0.951 30 L N 1.713 122.919 121.223 -0.028 0.000 2.439 30 L HA 0.720 5.060 4.340 0.000 0.000 0.270 30 L C 0.220 177.085 176.870 -0.008 0.000 0.972 30 L CA -0.047 54.775 54.840 -0.030 0.000 0.836 30 L CB 1.356 43.385 42.059 -0.050 0.000 1.255 30 L HN 0.511 nan 8.230 nan 0.000 0.404 31 G N 2.636 111.437 108.800 0.001 0.000 3.411 31 G HA2 0.438 4.398 3.960 0.000 0.000 0.186 31 G HA3 0.438 4.398 3.960 0.000 0.000 0.186 31 G C 0.653 175.561 174.900 0.012 0.000 1.766 31 G CA 0.130 45.235 45.100 0.008 0.000 0.971 31 G HN 0.910 nan 8.290 nan 0.000 0.590 32 A N -1.294 121.536 122.820 0.018 0.000 2.167 32 A HA 0.412 4.732 4.320 0.000 0.000 0.214 32 A C 1.990 179.588 177.584 0.023 0.000 1.151 32 A CA 1.564 53.613 52.037 0.020 0.000 0.735 32 A CB -0.700 18.314 19.000 0.023 0.000 0.802 32 A HN 2.208 nan 8.150 nan 0.000 0.467 33 G N -1.118 107.696 108.800 0.024 0.000 2.148 33 G HA2 -0.347 3.613 3.960 0.000 0.000 0.254 33 G HA3 -0.347 3.613 3.960 0.000 0.000 0.254 33 G C 1.047 175.972 174.900 0.042 0.000 0.981 33 G CA 1.469 46.584 45.100 0.025 0.000 0.670 33 G HN 1.268 nan 8.290 nan 0.000 0.528 34 T N -3.283 111.306 114.554 0.057 0.000 2.995 34 T HA 0.081 4.431 4.350 0.000 0.000 0.269 34 T C 1.526 176.283 174.700 0.095 0.000 1.091 34 T CA 1.947 64.104 62.100 0.094 0.000 1.128 34 T CB 0.115 69.068 68.868 0.142 0.000 0.891 34 T HN 0.302 nan 8.240 nan 0.000 0.492 35 D N 0.177 120.624 120.400 0.079 0.000 2.490 35 D HA 0.121 4.761 4.640 0.000 0.000 0.244 35 D C 1.844 178.180 176.300 0.060 0.000 0.979 35 D CA 0.045 54.100 54.000 0.091 0.000 0.924 35 D CB -0.295 40.568 40.800 0.105 0.000 1.075 35 D HN 0.223 nan 8.370 nan 0.000 0.488 36 L N 0.497 121.743 121.223 0.039 0.000 2.056 36 L HA 0.074 4.414 4.340 0.000 0.000 0.207 36 L C 2.027 178.894 176.870 -0.005 0.000 1.078 36 L CA 1.461 56.305 54.840 0.008 0.000 0.749 36 L CB -0.504 41.546 42.059 -0.015 0.000 0.901 36 L HN 0.150 nan 8.230 nan 0.000 0.433 37 L N -0.591 120.640 121.223 0.014 0.000 2.056 37 L HA -0.116 4.224 4.340 0.000 0.000 0.207 37 L C -0.168 176.714 176.870 0.020 0.000 1.078 37 L CA 1.034 55.889 54.840 0.025 0.000 0.749 37 L CB -1.840 40.245 42.059 0.043 0.000 0.901 37 L HN 0.227 nan 8.230 nan 0.000 0.433 38 P HA -0.106 nan 4.420 nan 0.000 0.217 38 P C 0.994 178.281 177.300 -0.021 0.000 1.150 38 P CA 1.199 64.307 63.100 0.013 0.000 0.832 38 P CB -0.006 31.714 31.700 0.033 0.000 0.787 39 N N -0.901 117.778 118.700 -0.035 0.000 2.142 39 N HA -0.073 4.667 4.740 0.000 0.000 0.186 39 N C 1.701 177.146 175.510 -0.108 0.000 1.023 39 N CA 1.022 54.015 53.050 -0.095 0.000 0.852 39 N CB -1.014 37.423 38.487 -0.083 0.000 0.998 39 N HN 0.136 nan 8.380 nan 0.000 0.424 40 L N 0.485 121.664 121.223 -0.074 0.000 2.083 40 L HA -0.068 4.272 4.340 0.000 0.000 0.209 40 L C 2.247 179.096 176.870 -0.035 0.000 1.083 40 L CA 0.947 55.743 54.840 -0.075 0.000 0.752 40 L CB -0.214 41.829 42.059 -0.027 0.000 0.899 40 L HN 0.136 nan 8.230 nan 0.000 0.433 41 R N -0.198 120.299 120.500 -0.005 0.000 2.115 41 R HA -0.087 4.253 4.340 0.000 0.000 0.230 41 R C 2.063 178.369 176.300 0.010 0.000 1.111 41 R CA 0.884 56.993 56.100 0.015 0.000 0.976 41 R CB -0.129 30.183 30.300 0.020 0.000 0.870 41 R HN 0.319 nan 8.270 nan 0.000 0.445 42 R N -0.367 120.122 120.500 -0.019 0.000 2.313 42 R HA 0.060 4.400 4.340 0.000 0.000 0.199 42 R C 0.682 176.993 176.300 0.019 0.000 0.958 42 R CA 0.595 56.690 56.100 -0.008 0.000 1.047 42 R CB 0.595 30.856 30.300 -0.065 0.000 0.955 42 R HN 0.400 nan 8.270 nan 0.000 0.481 43 G N 1.114 109.907 108.800 -0.013 0.000 2.132 43 G HA2 -0.240 3.720 3.960 0.000 0.000 0.234 43 G HA3 -0.240 3.720 3.960 0.000 0.000 0.234 43 G C 0.039 174.917 174.900 -0.038 0.000 0.989 43 G CA -0.412 44.691 45.100 0.004 0.000 0.676 43 G HN 0.218 nan 8.290 nan 0.000 0.522 44 L N 1.090 122.201 121.223 -0.187 0.000 2.389 44 L HA 0.562 4.902 4.340 0.000 0.000 0.265 44 L C 1.069 177.650 176.870 -0.483 0.000 1.167 44 L CA 0.402 55.020 54.840 -0.371 0.000 1.045 44 L CB -0.022 41.765 42.059 -0.453 0.000 1.351 44 L HN 0.901 nan 8.230 nan 0.000 0.419 45 G N 1.060 109.499 108.800 -0.601 0.000 2.627 45 G HA2 -0.048 3.912 3.960 0.000 0.000 0.680 45 G HA3 -0.048 3.912 3.960 0.000 0.000 0.680 45 G C -1.086 173.595 174.900 -0.365 0.000 1.341 45 G CA -0.984 43.894 45.100 -0.369 0.000 0.835 45 G HN 0.581 nan 8.290 nan 0.000 0.643 46 H N 1.803 120.943 119.070 0.116 0.000 2.439 46 H HA 0.414 4.970 4.556 0.000 0.000 0.228 46 H C -1.904 173.492 175.328 0.113 0.000 1.423 46 H CA -0.727 55.406 56.048 0.143 0.000 1.386 46 H CB 1.109 30.977 29.762 0.176 0.000 1.641 46 H HN 0.604 nan 8.280 nan 0.000 0.508 47 P HA 0.130 nan 4.420 nan 0.000 0.272 47 P C 0.430 177.814 177.300 0.140 0.000 1.223 47 P CA -0.172 62.964 63.100 0.060 0.000 0.784 47 P CB 1.761 33.395 31.700 -0.110 0.000 0.923 48 A N 1.474 124.363 122.820 0.116 0.000 2.095 48 A HA 0.518 4.838 4.320 0.000 0.000 0.212 48 A C 0.926 178.605 177.584 0.159 0.000 1.162 48 A CA 1.020 53.145 52.037 0.146 0.000 0.753 48 A CB -0.190 18.877 19.000 0.112 0.000 0.840 48 A HN 0.812 nan 8.150 nan 0.000 0.468 49 A N -0.914 121.957 122.820 0.085 0.000 2.605 49 A HA 0.642 4.962 4.320 0.000 0.000 0.294 49 A C -1.408 176.115 177.584 -0.101 0.000 1.062 49 A CA -0.435 51.629 52.037 0.045 0.000 0.682 49 A CB 0.632 19.717 19.000 0.142 0.000 1.278 49 A HN 0.220 nan 8.150 nan 0.000 0.410 50 L N 1.248 122.368 121.223 -0.171 0.000 2.346 50 L HA 0.647 4.987 4.340 0.000 0.000 0.274 50 L C -0.911 175.945 176.870 -0.022 0.000 1.007 50 L CA -1.129 53.590 54.840 -0.202 0.000 0.818 50 L CB 2.099 43.912 42.059 -0.410 0.000 1.284 50 L HN 0.452 nan 8.230 nan 0.000 0.424 51 V N 1.313 121.235 119.914 0.012 0.000 2.293 51 V HA 0.130 4.250 4.120 0.000 0.000 0.275 51 V C -0.297 175.814 176.094 0.030 0.000 1.021 51 V CA -0.575 61.768 62.300 0.072 0.000 0.815 51 V CB 1.263 33.125 31.823 0.064 0.000 1.025 51 V HN 0.630 nan 8.190 nan 0.000 0.448 52 D N 4.061 124.484 120.400 0.039 0.000 2.401 52 D HA 0.146 4.786 4.640 0.000 0.000 0.254 52 D C 0.823 177.137 176.300 0.023 0.000 1.192 52 D CA 0.216 54.231 54.000 0.024 0.000 0.885 52 D CB 1.196 42.016 40.800 0.033 0.000 1.147 52 D HN 0.450 nan 8.370 nan 0.000 0.478 53 L N 2.789 124.019 121.223 0.011 0.000 2.567 53 L HA 0.035 4.375 4.340 0.000 0.000 0.225 53 L C 2.240 179.114 176.870 0.006 0.000 1.119 53 L CA 0.459 55.303 54.840 0.007 0.000 0.871 53 L CB -0.287 41.771 42.059 -0.001 0.000 1.036 53 L HN 0.484 nan 8.230 nan 0.000 0.459 54 T N -3.456 111.104 114.554 0.010 0.000 3.113 54 T HA -0.037 4.313 4.350 0.000 0.000 0.263 54 T C 1.575 176.280 174.700 0.010 0.000 1.143 54 T CA 0.886 62.991 62.100 0.009 0.000 1.090 54 T CB -0.171 68.703 68.868 0.011 0.000 0.922 54 T HN 0.347 nan 8.240 nan 0.000 0.521 55 G N 0.683 109.490 108.800 0.013 0.000 3.337 55 G HA2 0.406 4.366 3.960 0.000 0.000 0.246 55 G HA3 0.406 4.366 3.960 0.000 0.000 0.246 55 G C 0.248 175.153 174.900 0.010 0.000 1.131 55 G CA -0.584 44.524 45.100 0.013 0.000 0.773 55 G HN 0.564 nan 8.290 nan 0.000 0.544 56 I N 2.305 122.879 120.570 0.006 0.000 2.337 56 I HA 0.113 4.283 4.170 0.000 0.000 0.291 56 I C -0.471 175.646 176.117 -0.001 0.000 1.046 56 I CA -0.781 60.520 61.300 0.002 0.000 1.324 56 I CB 0.919 38.918 38.000 -0.002 0.000 1.409 56 I HN -0.021 nan 8.210 nan 0.000 0.494 57 D N 6.100 126.500 120.400 -0.000 0.000 2.493 57 D HA 0.062 4.702 4.640 0.000 0.000 0.240 57 D C 1.228 177.525 176.300 -0.004 0.000 1.142 57 D CA 1.073 55.072 54.000 -0.001 0.000 0.872 57 D CB 1.120 41.919 40.800 -0.000 0.000 1.173 57 D HN 0.942 nan 8.370 nan 0.000 0.467 58 G N 1.793 110.591 108.800 -0.005 0.000 2.212 58 G HA2 -0.332 3.628 3.960 0.000 0.000 0.266 58 G HA3 -0.332 3.628 3.960 0.000 0.000 0.266 58 G C 0.902 175.794 174.900 -0.013 0.000 0.978 58 G CA 0.336 45.431 45.100 -0.008 0.000 0.632 58 G HN 0.497 nan 8.290 nan 0.000 0.537 59 L N 0.787 122.002 121.223 -0.013 0.000 2.552 59 L HA 0.670 5.010 4.340 0.000 0.000 0.227 59 L C 2.326 179.184 176.870 -0.020 0.000 1.146 59 L CA 2.195 57.025 54.840 -0.018 0.000 0.858 59 L CB -0.102 41.948 42.059 -0.015 0.000 0.969 59 L HN 0.685 nan 8.230 nan 0.000 0.451 60 A N -1.754 121.057 122.820 -0.015 0.000 2.503 60 A HA 0.288 4.608 4.320 0.000 0.000 0.263 60 A C 0.811 178.385 177.584 -0.018 0.000 1.258 60 A CA 0.265 52.293 52.037 -0.015 0.000 0.936 60 A CB -0.730 18.267 19.000 -0.005 0.000 1.070 60 A HN 0.397 nan 8.150 nan 0.000 0.522 61 T N -0.854 113.686 114.554 -0.023 0.000 2.907 61 T HA 0.629 4.979 4.350 0.000 0.000 0.298 61 T C -0.163 174.505 174.700 -0.053 0.000 1.017 61 T CA -0.095 61.991 62.100 -0.023 0.000 1.118 61 T CB 0.841 69.698 68.868 -0.018 0.000 0.948 61 T HN 0.168 nan 8.240 nan 0.000 0.531 62 I N 3.011 123.545 120.570 -0.061 0.000 2.406 62 I HA 0.507 4.677 4.170 0.000 0.000 0.290 62 I C 0.276 176.325 176.117 -0.114 0.000 0.999 62 I CA -0.560 60.648 61.300 -0.153 0.000 1.124 62 I CB 1.829 39.657 38.000 -0.287 0.000 1.289 62 I HN 1.012 nan 8.210 nan 0.000 0.441 63 S N 2.786 118.412 115.700 -0.125 0.000 2.638 63 S HA 0.702 5.172 4.470 0.000 0.000 0.274 63 S C -0.545 174.028 174.600 -0.045 0.000 1.157 63 S CA -0.760 57.413 58.200 -0.046 0.000 0.826 63 S CB 1.994 65.181 63.200 -0.020 0.000 1.139 63 S HN 0.602 nan 8.310 nan 0.000 0.474 64 T N -0.072 114.498 114.554 0.026 0.000 2.855 64 T HA 0.763 5.113 4.350 0.000 0.000 0.281 64 T C -0.554 174.173 174.700 0.044 0.000 1.007 64 T CA -0.665 61.473 62.100 0.062 0.000 1.009 64 T CB 0.685 69.632 68.868 0.133 0.000 0.983 64 T HN 0.438 nan 8.240 nan 0.000 0.455 65 L N 1.765 123.015 121.223 0.045 0.000 2.347 65 L HA 0.740 5.080 4.340 0.000 0.000 0.268 65 L C 2.117 179.016 176.870 0.048 0.000 1.019 65 L CA -0.539 54.320 54.840 0.032 0.000 0.806 65 L CB -0.083 41.984 42.059 0.013 0.000 1.339 65 L HN 0.883 nan 8.230 nan 0.000 0.463 66 A N 0.629 123.470 122.820 0.035 0.000 1.881 66 A HA -0.288 4.032 4.320 0.000 0.000 0.219 66 A C 1.593 179.205 177.584 0.046 0.000 1.215 66 A CA 2.356 54.415 52.037 0.036 0.000 0.648 66 A CB -1.171 17.844 19.000 0.026 0.000 0.832 66 A HN 0.949 nan 8.150 nan 0.000 0.455 67 D N -1.852 118.578 120.400 0.050 0.000 2.351 67 D HA 0.210 4.850 4.640 0.000 0.000 0.216 67 D C 1.195 177.547 176.300 0.087 0.000 0.968 67 D CA 1.299 55.335 54.000 0.060 0.000 0.899 67 D CB -0.848 39.987 40.800 0.058 0.000 0.907 67 D HN 1.289 nan 8.370 nan 0.000 0.514 68 G N -0.207 108.659 108.800 0.110 0.000 2.134 68 G HA2 -0.218 3.742 3.960 0.000 0.000 0.209 68 G HA3 -0.218 3.742 3.960 0.000 0.000 0.209 68 G C 0.256 175.335 174.900 0.298 0.000 0.993 68 G CA 0.290 45.489 45.100 0.165 0.000 0.669 68 G HN 0.797 nan 8.290 nan 0.000 0.519 69 S N -0.937 114.894 115.700 0.218 0.000 2.669 69 S HA 0.832 5.302 4.470 0.000 0.000 0.270 69 S C -0.116 174.510 174.600 0.043 0.000 1.225 69 S CA -0.652 57.665 58.200 0.195 0.000 0.991 69 S CB 2.482 65.721 63.200 0.064 0.000 0.987 69 S HN 1.327 nan 8.310 nan 0.000 0.552 70 L N 0.879 121.927 121.223 -0.291 0.000 2.329 70 L HA 0.641 4.981 4.340 0.000 0.000 0.279 70 L C -0.221 176.451 176.870 -0.330 0.000 1.014 70 L CA -0.589 53.959 54.840 -0.488 0.000 0.814 70 L CB 1.573 42.922 42.059 -1.184 0.000 1.257 70 L HN 0.903 nan 8.230 nan 0.000 0.424 71 R N 5.543 125.903 120.500 -0.233 0.000 2.480 71 R HA 0.693 5.033 4.340 0.000 0.000 0.306 71 R C -1.696 174.495 176.300 -0.181 0.000 0.958 71 R CA -0.534 55.460 56.100 -0.177 0.000 0.861 71 R CB 1.059 31.293 30.300 -0.110 0.000 1.171 71 R HN 0.761 nan 8.270 nan 0.000 0.445 72 I N 3.577 124.045 120.570 -0.171 0.000 2.447 72 I HA 0.324 4.494 4.170 0.000 0.000 0.287 72 I C 0.732 176.787 176.117 -0.103 0.000 1.023 72 I CA -0.997 60.215 61.300 -0.148 0.000 1.083 72 I CB 2.098 39.999 38.000 -0.165 0.000 1.245 72 I HN 0.749 nan 8.210 nan 0.000 0.434 73 G N 3.393 112.145 108.800 -0.079 0.000 2.491 73 G HA2 0.296 4.256 3.960 0.000 0.000 0.238 73 G HA3 0.296 4.256 3.960 0.000 0.000 0.238 73 G C 1.003 175.872 174.900 -0.051 0.000 1.277 73 G CA 0.107 45.172 45.100 -0.058 0.000 0.851 73 G HN 0.862 nan 8.290 nan 0.000 0.573 74 A N 1.402 124.195 122.820 -0.044 0.000 2.076 74 A HA 0.061 4.381 4.320 0.000 0.000 0.220 74 A C 2.385 179.955 177.584 -0.024 0.000 1.160 74 A CA 1.980 53.996 52.037 -0.035 0.000 0.653 74 A CB -0.290 18.690 19.000 -0.034 0.000 0.801 74 A HN 1.044 nan 8.150 nan 0.000 0.455 75 G N -1.023 107.763 108.800 -0.022 0.000 2.985 75 G HA2 0.385 4.345 3.960 0.000 0.000 0.209 75 G HA3 0.385 4.345 3.960 0.000 0.000 0.209 75 G C 0.665 175.558 174.900 -0.011 0.000 1.165 75 G CA 0.506 45.599 45.100 -0.013 0.000 0.776 75 G HN 0.766 nan 8.290 nan 0.000 0.541 76 A N 1.111 123.919 122.820 -0.020 0.000 2.498 76 A HA 0.504 4.824 4.320 0.000 0.000 0.239 76 A C 1.051 178.631 177.584 -0.008 0.000 1.068 76 A CA 0.453 52.480 52.037 -0.017 0.000 0.766 76 A CB -0.028 18.950 19.000 -0.037 0.000 1.003 76 A HN 0.515 nan 8.150 nan 0.000 0.497 77 T N 0.751 115.307 114.554 0.003 0.000 2.882 77 T HA 0.414 4.764 4.350 0.000 0.000 0.287 77 T C 1.179 175.886 174.700 0.010 0.000 1.014 77 T CA -0.559 61.547 62.100 0.009 0.000 1.049 77 T CB 0.463 69.340 68.868 0.015 0.000 1.001 77 T HN 0.416 nan 8.240 nan 0.000 0.525 78 L N 0.457 121.687 121.223 0.012 0.000 2.131 78 L HA -0.044 4.296 4.340 0.000 0.000 0.210 78 L C 2.969 179.853 176.870 0.023 0.000 1.092 78 L CA 1.696 56.544 54.840 0.012 0.000 0.759 78 L CB -0.660 41.405 42.059 0.009 0.000 0.903 78 L HN 0.909 nan 8.230 nan 0.000 0.435 79 E N 0.906 121.122 120.200 0.026 0.000 2.051 79 E HA -0.252 4.098 4.350 0.000 0.000 0.192 79 E C 2.257 178.883 176.600 0.043 0.000 0.991 79 E CA 1.324 57.743 56.400 0.032 0.000 0.799 79 E CB -0.013 29.704 29.700 0.027 0.000 0.748 79 E HN 0.425 nan 8.360 nan 0.000 0.449 80 A N 1.007 123.853 122.820 0.044 0.000 1.933 80 A HA -0.154 4.166 4.320 0.000 0.000 0.218 80 A C 2.172 179.812 177.584 0.093 0.000 1.175 80 A CA 1.384 53.461 52.037 0.068 0.000 0.628 80 A CB -0.591 18.444 19.000 0.057 0.000 0.814 80 A HN 0.369 nan 8.150 nan 0.000 0.444 81 I N -0.440 120.162 120.570 0.053 0.000 2.202 81 I HA -0.231 3.939 4.170 0.000 0.000 0.242 81 I C 2.906 179.074 176.117 0.084 0.000 1.091 81 I CA 1.034 62.361 61.300 0.046 0.000 1.368 81 I CB -0.298 37.702 38.000 0.000 0.000 1.058 81 I HN 0.338 nan 8.210 nan 0.000 0.410 82 A N 0.169 123.030 122.820 0.068 0.000 2.015 82 A HA -0.164 4.156 4.320 0.000 0.000 0.219 82 A C 2.067 179.701 177.584 0.084 0.000 1.163 82 A CA 1.462 53.542 52.037 0.072 0.000 0.646 82 A CB -0.410 18.622 19.000 0.053 0.000 0.806 82 A HN 0.477 nan 8.150 nan 0.000 0.448 83 E N -1.577 118.675 120.200 0.087 0.000 2.472 83 E HA 0.037 4.387 4.350 0.000 0.000 0.196 83 E C -0.106 176.542 176.600 0.079 0.000 1.033 83 E CA -0.322 56.121 56.400 0.071 0.000 0.886 83 E CB 0.031 29.760 29.700 0.047 0.000 0.944 83 E HN 0.767 nan 8.360 nan 0.000 0.492 84 H N 1.852 120.948 119.070 0.043 0.000 3.046 84 H HA -0.063 4.493 4.556 -0.000 0.000 0.303 84 H C 1.145 176.514 175.328 0.067 0.000 1.002 84 H CA 0.401 56.480 56.048 0.051 0.000 1.460 84 H CB 0.517 30.311 29.762 0.053 0.000 1.493 84 H HN 0.003 nan 8.280 nan 0.000 0.559 85 D N 3.701 123.974 120.400 -0.212 0.000 2.123 85 D HA -0.205 4.435 4.640 0.000 0.000 0.196 85 D C 1.780 178.130 176.300 0.083 0.000 0.992 85 D CA 1.393 55.357 54.000 -0.059 0.000 0.833 85 D CB 0.161 40.895 40.800 -0.109 0.000 0.954 85 D HN 0.740 nan 8.370 nan 0.000 0.455 86 A N 0.647 123.595 122.820 0.213 0.000 1.930 86 A HA -0.067 4.253 4.320 0.000 0.000 0.217 86 A C 2.445 180.291 177.584 0.437 0.000 1.175 86 A CA 0.660 52.908 52.037 0.350 0.000 0.627 86 A CB -0.485 18.806 19.000 0.486 0.000 0.815 86 A HN 0.323 nan 8.150 nan 0.000 0.443 87 I N -0.994 119.880 120.570 0.507 0.000 2.286 87 I HA -0.218 3.952 4.170 0.000 0.000 0.245 87 I C 2.685 178.985 176.117 0.305 0.000 1.104 87 I CA 1.140 62.712 61.300 0.452 0.000 1.397 87 I CB -0.390 37.774 38.000 0.273 0.000 1.072 87 I HN 0.275 nan 8.210 nan 0.000 0.417 88 R N 0.598 121.224 120.500 0.210 0.000 2.096 88 R HA -0.134 4.206 4.340 0.000 0.000 0.235 88 R C 2.437 178.793 176.300 0.092 0.000 1.127 88 R CA 2.076 58.256 56.100 0.133 0.000 0.968 88 R CB -0.634 29.722 30.300 0.094 0.000 0.861 88 R HN 0.521 nan 8.270 nan 0.000 0.440 89 T N -2.711 111.889 114.554 0.077 0.000 2.851 89 T HA -0.009 4.341 4.350 0.000 0.000 0.262 89 T C 1.867 176.528 174.700 -0.066 0.000 1.043 89 T CA 1.433 63.538 62.100 0.009 0.000 1.140 89 T CB -0.119 68.748 68.868 -0.002 0.000 0.872 89 T HN 0.060 nan 8.240 nan 0.000 0.446 90 T N -0.699 113.776 114.554 -0.132 0.000 3.034 90 T HA 0.170 4.520 4.350 0.000 0.000 0.248 90 T C 0.065 174.449 174.700 -0.525 0.000 1.040 90 T CA -0.042 61.774 62.100 -0.474 0.000 1.107 90 T CB 0.099 68.381 68.868 -0.977 0.000 0.932 90 T HN 0.477 nan 8.240 nan 0.000 0.474 91 W N 2.692 124.016 121.300 0.041 0.000 1.506 91 W HA 0.282 4.942 4.660 -0.000 0.000 0.296 91 W C -2.254 174.287 176.519 0.037 0.000 0.847 91 W CA -2.078 55.286 57.345 0.032 0.000 2.203 91 W CB 0.280 29.750 29.460 0.016 0.000 2.219 91 W HN 0.139 nan 8.180 nan 0.000 0.464 92 P HA -0.241 nan 4.420 nan 0.000 0.217 92 P C 1.600 178.986 177.300 0.144 0.000 1.148 92 P CA 2.413 65.596 63.100 0.137 0.000 0.828 92 P CB 0.164 31.916 31.700 0.087 0.000 0.783 93 A N -0.143 122.769 122.820 0.153 0.000 1.940 93 A HA -0.173 4.147 4.320 0.000 0.000 0.219 93 A C 2.229 179.885 177.584 0.120 0.000 1.176 93 A CA 1.619 53.747 52.037 0.151 0.000 0.631 93 A CB -1.540 17.546 19.000 0.144 0.000 0.814 93 A HN 0.218 nan 8.150 nan 0.000 0.446 94 L N -0.490 120.801 121.223 0.114 0.000 2.072 94 L HA 0.064 4.404 4.340 0.000 0.000 0.205 94 L C 2.594 179.499 176.870 0.057 0.000 1.079 94 L CA 2.080 56.951 54.840 0.051 0.000 0.752 94 L CB -0.821 41.260 42.059 0.036 0.000 0.906 94 L HN 0.303 nan 8.230 nan 0.000 0.436 95 A N -1.035 121.846 122.820 0.101 0.000 1.902 95 A HA -0.229 4.091 4.320 0.000 0.000 0.217 95 A C 2.189 179.827 177.584 0.090 0.000 1.181 95 A CA 1.711 53.805 52.037 0.094 0.000 0.623 95 A CB -0.551 18.518 19.000 0.115 0.000 0.818 95 A HN 0.647 nan 8.150 nan 0.000 0.443 96 Q N -0.637 119.230 119.800 0.113 0.000 2.030 96 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 96 Q C 2.496 178.601 176.000 0.174 0.000 0.986 96 Q CA 1.548 57.437 55.803 0.142 0.000 0.843 96 Q CB -0.400 28.446 28.738 0.181 0.000 0.904 96 Q HN 0.681 nan 8.270 nan 0.000 0.420 97 A N 1.114 124.020 122.820 0.143 0.000 1.877 97 A HA -0.137 4.183 4.320 0.000 0.000 0.216 97 A C 2.321 179.911 177.584 0.010 0.000 1.186 97 A CA 1.677 53.729 52.037 0.025 0.000 0.620 97 A CB -0.873 17.929 19.000 -0.329 0.000 0.822 97 A HN 0.414 nan 8.150 nan 0.000 0.443 98 A N -0.418 122.405 122.820 0.005 0.000 1.908 98 A HA -0.215 4.105 4.320 0.000 0.000 0.218 98 A C 2.011 179.609 177.584 0.023 0.000 1.181 98 A CA 1.929 53.969 52.037 0.005 0.000 0.627 98 A CB -0.561 18.445 19.000 0.011 0.000 0.818 98 A HN 0.664 nan 8.150 nan 0.000 0.445 99 E N 0.218 120.445 120.200 0.045 0.000 2.268 99 E HA -0.128 4.222 4.350 0.000 0.000 0.195 99 E C 1.928 178.553 176.600 0.041 0.000 0.995 99 E CA 1.109 57.535 56.400 0.044 0.000 0.836 99 E CB -0.087 29.646 29.700 0.054 0.000 0.763 99 E HN 0.747 nan 8.360 nan 0.000 0.491 100 S N -0.586 115.154 115.700 0.066 0.000 2.522 100 S HA 0.024 4.494 4.470 0.000 0.000 0.227 100 S C 0.756 175.363 174.600 0.011 0.000 0.986 100 S CA -0.181 58.060 58.200 0.069 0.000 0.929 100 S CB 0.130 63.432 63.200 0.169 0.000 0.769 100 S HN -0.005 nan 8.310 nan 0.000 0.529 101 V N 3.100 123.001 119.914 -0.022 0.000 2.508 101 V HA 0.557 4.677 4.120 0.000 0.000 0.281 101 V C 1.266 177.257 176.094 -0.172 0.000 1.041 101 V CA 0.050 62.286 62.300 -0.107 0.000 1.016 101 V CB -0.602 31.166 31.823 -0.092 0.000 0.984 101 V HN 0.823 nan 8.190 nan 0.000 0.478 102 A N 4.815 127.442 122.820 -0.323 0.000 5.578 102 A HA -0.111 4.209 4.320 0.000 0.000 0.312 102 A C 0.890 178.344 177.584 -0.216 0.000 1.861 102 A CA 1.068 52.837 52.037 -0.446 0.000 0.719 102 A CB -1.704 16.889 19.000 -0.678 0.000 1.323 102 A HN 1.891 nan 8.150 nan 0.000 0.387 103 G N -2.542 106.210 108.800 -0.080 0.000 2.644 103 G HA2 0.604 4.564 3.960 0.000 0.000 0.307 103 G HA3 0.604 4.564 3.960 0.000 0.000 0.307 103 G C -1.255 173.744 174.900 0.165 0.000 1.250 103 G CA -0.301 44.880 45.100 0.134 0.000 0.996 103 G HN 0.670 nan 8.290 nan 0.000 0.489 104 P HA -0.089 nan 4.420 nan 0.000 0.218 104 P C 1.541 178.863 177.300 0.038 0.000 1.149 104 P CA 1.383 64.515 63.100 0.053 0.000 0.817 104 P CB 0.214 31.932 31.700 0.030 0.000 0.785 105 T N -0.879 113.680 114.554 0.009 0.000 2.857 105 T HA -0.095 4.255 4.350 0.000 0.000 0.266 105 T C 1.595 176.242 174.700 -0.089 0.000 1.048 105 T CA 1.328 63.386 62.100 -0.071 0.000 1.139 105 T CB -0.895 67.886 68.868 -0.145 0.000 0.874 105 T HN 0.304 nan 8.240 nan 0.000 0.455 106 H N 1.317 120.369 119.070 -0.029 0.000 2.353 106 H HA 0.070 4.626 4.556 -0.000 0.000 0.300 106 H C 2.476 177.787 175.328 -0.028 0.000 1.090 106 H CA 1.174 57.202 56.048 -0.034 0.000 1.327 106 H CB -0.078 29.649 29.762 -0.058 0.000 1.383 106 H HN 0.194 nan 8.280 nan 0.000 0.508 107 R N 0.358 120.925 120.500 0.112 0.000 2.189 107 R HA 0.028 4.368 4.340 0.000 0.000 0.223 107 R C 2.322 178.642 176.300 0.034 0.000 1.092 107 R CA 0.694 56.827 56.100 0.054 0.000 0.989 107 R CB -0.097 30.227 30.300 0.039 0.000 0.876 107 R HN 0.311 nan 8.270 nan 0.000 0.457 108 A N 0.745 123.578 122.820 0.023 0.000 2.070 108 A HA -0.025 4.295 4.320 0.000 0.000 0.220 108 A C 2.005 179.594 177.584 0.010 0.000 1.159 108 A CA 1.755 53.799 52.037 0.011 0.000 0.656 108 A CB -0.097 18.902 19.000 -0.002 0.000 0.800 108 A HN 0.386 nan 8.150 nan 0.000 0.453 109 A N -1.537 121.290 122.820 0.012 0.000 2.066 109 A HA 0.675 4.995 4.320 0.000 0.000 0.198 109 A C 1.269 178.864 177.584 0.019 0.000 1.405 109 A CA 0.733 52.777 52.037 0.011 0.000 0.973 109 A CB -0.672 18.330 19.000 0.004 0.000 1.026 109 A HN 1.098 nan 8.150 nan 0.000 0.474 110 A N 1.366 124.205 122.820 0.031 0.000 2.565 110 A HA 0.455 4.775 4.320 0.000 0.000 0.237 110 A C 0.837 178.434 177.584 0.022 0.000 1.053 110 A CA 0.903 52.960 52.037 0.033 0.000 0.755 110 A CB -0.524 18.501 19.000 0.041 0.000 0.980 110 A HN 0.933 nan 8.150 nan 0.000 0.506 111 T N 0.532 115.098 114.554 0.020 0.000 2.944 111 T HA 0.434 4.784 4.350 0.000 0.000 0.284 111 T C 0.983 175.690 174.700 0.013 0.000 1.010 111 T CA -0.306 61.801 62.100 0.012 0.000 1.025 111 T CB 0.929 69.802 68.868 0.009 0.000 1.079 111 T HN 0.693 nan 8.240 nan 0.000 0.516 112 L N 1.972 123.195 121.223 0.001 0.000 2.056 112 L HA 0.226 4.566 4.340 0.000 0.000 0.207 112 L C 2.495 179.375 176.870 0.017 0.000 1.078 112 L CA 2.447 57.288 54.840 0.001 0.000 0.749 112 L CB -1.359 40.687 42.059 -0.023 0.000 0.901 112 L HN 0.962 nan 8.230 nan 0.000 0.433 113 G N -0.970 107.834 108.800 0.007 0.000 2.418 113 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 113 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 113 G C 1.503 176.427 174.900 0.039 0.000 1.158 113 G CA 0.561 45.668 45.100 0.011 0.000 0.771 113 G HN 0.590 nan 8.290 nan 0.000 0.545 114 G N 0.346 109.169 108.800 0.039 0.000 2.422 114 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 114 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 114 G C 1.647 176.600 174.900 0.089 0.000 1.140 114 G CA 1.029 46.164 45.100 0.059 0.000 0.775 114 G HN 0.481 nan 8.290 nan 0.000 0.545 115 N N 0.458 119.205 118.700 0.079 0.000 2.142 115 N HA -0.020 4.720 4.740 0.000 0.000 0.186 115 N C 2.311 177.930 175.510 0.183 0.000 1.023 115 N CA 0.755 53.861 53.050 0.093 0.000 0.852 115 N CB -0.133 38.386 38.487 0.054 0.000 0.998 115 N HN 0.315 nan 8.380 nan 0.000 0.424 116 L N 0.467 121.811 121.223 0.201 0.000 2.056 116 L HA -0.132 4.208 4.340 0.000 0.000 0.207 116 L C 2.133 179.280 176.870 0.460 0.000 1.078 116 L CA 0.857 55.910 54.840 0.356 0.000 0.749 116 L CB -0.270 41.925 42.059 0.226 0.000 0.901 116 L HN 0.271 nan 8.230 nan 0.000 0.433 117 C N 0.061 119.519 119.300 0.264 0.000 2.578 117 C HA 0.053 4.513 4.460 0.000 0.000 0.285 117 C C 1.326 176.512 174.990 0.327 0.000 1.297 117 C CA -0.802 58.361 59.018 0.241 0.000 1.690 117 C CB -1.927 25.860 27.740 0.079 0.000 1.773 117 C HN 0.467 nan 8.230 nan 0.000 0.594 118 Q N 1.049 121.046 119.800 0.327 0.000 2.479 118 Q HA 0.101 4.441 4.340 0.000 0.000 0.267 118 Q C -0.420 175.761 176.000 0.302 0.000 1.071 118 Q CA 0.297 56.241 55.803 0.235 0.000 0.935 118 Q CB 0.599 29.415 28.738 0.131 0.000 1.295 118 Q HN 0.286 nan 8.270 nan 0.000 0.476 119 D N 1.337 121.832 120.400 0.158 0.000 2.357 119 D HA 0.089 4.729 4.640 0.000 0.000 0.242 119 D C -0.326 175.870 176.300 -0.174 0.000 1.153 119 D CA 0.045 54.062 54.000 0.028 0.000 0.918 119 D CB 1.045 41.901 40.800 0.092 0.000 1.181 119 D HN 0.667 nan 8.370 nan 0.000 0.435 120 T N 0.296 114.613 114.554 -0.395 0.000 2.788 120 T HA 0.532 4.882 4.350 0.000 0.000 0.287 120 T C 0.407 174.996 174.700 -0.186 0.000 1.007 120 T CA -0.620 61.303 62.100 -0.296 0.000 1.005 120 T CB 0.851 69.524 68.868 -0.326 0.000 1.012 120 T HN 0.347 nan 8.240 nan 0.000 0.530 121 R N -0.673 119.763 120.500 -0.107 0.000 2.744 121 R HA 0.745 5.085 4.340 0.000 0.000 0.279 121 R C -1.298 175.014 176.300 0.021 0.000 0.977 121 R CA -0.875 55.191 56.100 -0.057 0.000 0.906 121 R CB 1.968 32.115 30.300 -0.256 0.000 1.197 121 R HN 0.840 nan 8.270 nan 0.000 0.463 122 C N 0.910 120.258 119.300 0.081 0.000 3.090 122 C HA 0.230 4.690 4.460 0.000 0.000 0.347 122 C C 1.645 176.682 174.990 0.077 0.000 1.147 122 C CA -0.299 58.796 59.018 0.127 0.000 1.305 122 C CB 1.610 29.475 27.740 0.208 0.000 1.692 122 C HN 1.060 nan 8.230 nan 0.000 0.506 123 T N 0.327 114.870 114.554 -0.018 0.000 3.051 123 T HA -0.001 4.349 4.350 0.000 0.000 0.269 123 T C 0.953 175.395 174.700 -0.431 0.000 1.127 123 T CA 1.326 63.279 62.100 -0.244 0.000 1.107 123 T CB -0.410 68.283 68.868 -0.291 0.000 0.898 123 T HN 0.693 nan 8.240 nan 0.000 0.517 124 F N -0.882 119.088 119.950 0.033 0.000 2.754 124 F HA 0.340 4.867 4.527 -0.000 0.000 0.297 124 F C 1.867 177.749 175.800 0.136 0.000 1.122 124 F CA -0.584 57.493 58.000 0.130 0.000 1.400 124 F CB -0.049 39.169 39.000 0.364 0.000 1.117 124 F HN 0.152 nan 8.300 nan 0.000 0.587 125 Y N 0.591 120.947 120.300 0.094 0.000 2.422 125 Y HA 0.232 4.782 4.550 0.000 0.000 0.291 125 Y C 0.403 176.279 175.900 -0.041 0.000 1.144 125 Y CA 0.451 58.601 58.100 0.084 0.000 1.208 125 Y CB -0.343 38.173 38.460 0.093 0.000 1.195 125 Y HN -0.205 nan 8.280 nan 0.000 0.535 126 N N 2.470 121.085 118.700 -0.141 0.000 3.050 126 N HA 0.132 4.872 4.740 0.000 0.000 0.289 126 N C -1.174 174.137 175.510 -0.332 0.000 1.209 126 N CA -0.067 52.831 53.050 -0.254 0.000 1.154 126 N CB 0.067 38.461 38.487 -0.155 0.000 1.444 126 N HN 0.231 nan 8.380 nan 0.000 0.529 127 Q N -0.304 119.281 119.800 -0.357 0.000 2.511 127 Q HA 0.330 4.670 4.340 0.000 0.000 0.289 127 Q C -0.327 175.590 176.000 -0.139 0.000 1.021 127 Q CA -0.734 54.812 55.803 -0.428 0.000 0.785 127 Q CB 1.475 29.616 28.738 -0.995 0.000 1.472 127 Q HN 0.460 nan 8.270 nan 0.000 0.411 128 S N -0.347 115.361 115.700 0.014 0.000 2.596 128 S HA 0.034 4.504 4.470 0.000 0.000 0.260 128 S C 1.056 175.805 174.600 0.248 0.000 1.336 128 S CA 0.085 58.381 58.200 0.160 0.000 0.993 128 S CB 0.927 64.287 63.200 0.267 0.000 0.923 128 S HN 0.693 nan 8.310 nan 0.000 0.567 129 E N 0.665 121.019 120.200 0.257 0.000 2.085 129 E HA -0.168 4.182 4.350 0.000 0.000 0.194 129 E C 1.674 178.443 176.600 0.282 0.000 0.994 129 E CA 1.921 58.499 56.400 0.297 0.000 0.801 129 E CB -0.621 29.254 29.700 0.291 0.000 0.743 129 E HN 0.854 nan 8.360 nan 0.000 0.453 130 W N -0.171 121.215 121.300 0.143 0.000 2.335 130 W HA -0.196 4.464 4.660 -0.000 0.000 0.311 130 W C 2.046 178.636 176.519 0.118 0.000 1.213 130 W CA 2.084 59.492 57.345 0.105 0.000 1.274 130 W CB -0.952 28.564 29.460 0.093 0.000 1.148 130 W HN 0.270 nan 8.180 nan 0.000 0.498 131 W N 1.279 122.496 121.300 -0.138 0.000 2.355 131 W HA -0.190 4.470 4.660 0.000 0.000 0.309 131 W C 2.624 178.914 176.519 -0.381 0.000 1.206 131 W CA 2.626 59.713 57.345 -0.430 0.000 1.284 131 W CB -0.380 29.048 29.460 -0.052 0.000 1.145 131 W HN -0.246 nan 8.180 nan 0.000 0.502 132 R N -0.487 120.190 120.500 0.296 0.000 2.073 132 R HA -0.137 4.203 4.340 0.000 0.000 0.229 132 R C 2.563 178.594 176.300 -0.449 0.000 1.120 132 R CA 1.509 57.703 56.100 0.158 0.000 0.967 132 R CB -1.064 29.413 30.300 0.294 0.000 0.862 132 R HN 0.111 nan 8.270 nan 0.000 0.436 133 S N 0.150 115.494 115.700 -0.595 0.000 2.359 133 S HA -0.140 4.330 4.470 0.000 0.000 0.224 133 S C 2.092 176.337 174.600 -0.592 0.000 1.035 133 S CA 1.636 59.317 58.200 -0.865 0.000 1.018 133 S CB -0.503 62.520 63.200 -0.295 0.000 0.876 133 S HN 0.545 nan 8.310 nan 0.000 0.448 134 G N 0.741 109.203 108.800 -0.565 0.000 2.448 134 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 134 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 134 G C 1.261 175.858 174.900 -0.505 0.000 1.127 134 G CA 0.659 45.416 45.100 -0.571 0.000 0.766 134 G HN 0.652 nan 8.290 nan 0.000 0.552 135 N N -0.069 118.322 118.700 -0.515 0.000 2.270 135 N HA 0.146 4.886 4.740 0.000 0.000 0.198 135 N C 1.449 176.812 175.510 -0.246 0.000 1.117 135 N CA 0.554 53.352 53.050 -0.418 0.000 0.845 135 N CB 0.045 38.244 38.487 -0.480 0.000 0.980 135 N HN 0.256 nan 8.380 nan 0.000 0.486 136 G N 0.983 109.623 108.800 -0.265 0.000 2.147 136 G HA2 -0.331 3.629 3.960 0.000 0.000 0.244 136 G HA3 -0.331 3.629 3.960 0.000 0.000 0.244 136 G C -0.065 174.896 174.900 0.102 0.000 1.005 136 G CA 0.525 45.572 45.100 -0.089 0.000 0.713 136 G HN 0.508 nan 8.290 nan 0.000 0.515 137 Y N -2.843 117.542 120.300 0.141 0.000 2.914 137 Y HA -0.245 4.305 4.550 0.000 0.000 0.465 137 Y C 1.580 177.675 175.900 0.325 0.000 1.209 137 Y CA 1.505 59.734 58.100 0.216 0.000 2.458 137 Y CB -1.628 36.902 38.460 0.117 0.000 1.245 137 Y HN 1.698 nan 8.280 nan 0.000 0.635 138 C N -2.980 116.593 119.300 0.455 0.000 3.284 138 C HA 0.564 5.024 4.460 0.000 0.000 0.348 138 C C 0.667 175.755 174.990 0.164 0.000 1.448 138 C CA -0.645 58.535 59.018 0.269 0.000 1.223 138 C CB 0.384 28.307 27.740 0.305 0.000 1.588 138 C HN 1.103 nan 8.230 nan 0.000 0.451 139 L N 1.719 122.971 121.223 0.047 0.000 2.127 139 L HA -0.023 4.317 4.340 0.000 0.000 0.211 139 L C 2.543 179.462 176.870 0.082 0.000 1.089 139 L CA 2.504 57.367 54.840 0.038 0.000 0.757 139 L CB -0.775 41.278 42.059 -0.010 0.000 0.899 139 L HN 0.912 nan 8.230 nan 0.000 0.434 140 K N -1.933 118.538 120.400 0.117 0.000 2.148 140 K HA -0.172 4.148 4.320 0.000 0.000 0.204 140 K C -0.485 176.292 176.600 0.295 0.000 1.050 140 K CA 0.939 57.295 56.287 0.115 0.000 0.942 140 K CB 0.118 32.599 32.500 -0.031 0.000 0.724 140 K HN 0.285 nan 8.250 nan 0.000 0.446 141 Y N -0.006 120.406 120.300 0.187 0.000 2.313 141 Y HA 0.174 4.724 4.550 0.000 0.000 0.320 141 Y C -0.861 175.113 175.900 0.123 0.000 1.171 141 Y CA -1.228 56.983 58.100 0.184 0.000 1.093 141 Y CB 1.086 39.731 38.460 0.308 0.000 1.224 141 Y HN 0.140 nan 8.280 nan 0.000 0.421 142 K N 1.981 122.121 120.400 -0.433 0.000 3.472 142 K HA -0.204 4.116 4.320 0.000 0.000 0.315 142 K C 0.381 176.858 176.600 -0.204 0.000 1.320 142 K CA 1.302 57.249 56.287 -0.566 0.000 0.962 142 K CB -1.239 30.527 32.500 -1.223 0.000 1.251 142 K HN 0.874 nan 8.250 nan 0.000 0.443 143 G N 0.334 109.148 108.800 0.024 0.000 3.176 143 G HA2 0.476 4.436 3.960 0.000 0.000 0.272 143 G HA3 0.476 4.436 3.960 0.000 0.000 0.272 143 G C -0.529 174.399 174.900 0.047 0.000 1.349 143 G CA 0.122 45.291 45.100 0.116 0.000 0.953 143 G HN 0.119 nan 8.290 nan 0.000 0.559 144 D N -1.772 118.647 120.400 0.033 0.000 2.538 144 D HA 0.148 4.788 4.640 0.000 0.000 0.241 144 D C 0.233 176.510 176.300 -0.039 0.000 1.297 144 D CA -0.119 53.879 54.000 -0.002 0.000 0.804 144 D CB 0.405 41.205 40.800 -0.000 0.000 1.122 144 D HN 0.379 nan 8.370 nan 0.000 0.519 145 K N 0.018 120.363 120.400 -0.092 0.000 2.422 145 K HA 0.532 4.852 4.320 0.000 0.000 0.251 145 K C -1.531 174.835 176.600 -0.391 0.000 0.933 145 K CA -0.816 55.348 56.287 -0.205 0.000 0.798 145 K CB 2.495 34.865 32.500 -0.216 0.000 1.238 145 K HN 0.073 nan 8.250 nan 0.000 0.428 146 C N 4.972 124.083 119.300 -0.315 0.000 2.307 146 C HA 0.406 4.866 4.460 0.000 0.000 0.340 146 C C 1.077 175.777 174.990 -0.483 0.000 1.275 146 C CA -0.431 58.400 59.018 -0.311 0.000 1.811 146 C CB -0.419 27.291 27.740 -0.051 0.000 2.372 146 C HN 0.965 nan 8.230 nan 0.000 0.531 147 H N 3.167 122.034 119.070 -0.337 0.000 2.551 147 H HA 0.042 4.598 4.556 0.000 0.000 0.266 147 H C 1.748 176.828 175.328 -0.414 0.000 0.964 147 H CA 0.973 56.679 56.048 -0.569 0.000 1.180 147 H CB 0.214 29.153 29.762 -1.371 0.000 1.408 147 H HN 0.616 nan 8.280 nan 0.000 0.563 148 V N 0.724 120.539 119.914 -0.166 0.000 2.426 148 V HA -0.022 4.098 4.120 0.000 0.000 0.242 148 V C 0.964 176.996 176.094 -0.103 0.000 1.036 148 V CA 0.935 63.222 62.300 -0.023 0.000 1.044 148 V CB 0.510 32.377 31.823 0.074 0.000 0.688 148 V HN 0.132 nan 8.190 nan 0.000 0.462 149 I N 2.065 122.534 120.570 -0.169 0.000 2.502 149 I HA 0.176 4.346 4.170 0.000 0.000 0.276 149 I C 1.231 177.266 176.117 -0.138 0.000 1.057 149 I CA -0.247 60.903 61.300 -0.251 0.000 1.163 149 I CB 1.157 38.781 38.000 -0.627 0.000 1.288 149 I HN 0.105 nan 8.210 nan 0.000 0.479 150 V N 3.481 123.331 119.914 -0.108 0.000 2.688 150 V HA -0.249 3.871 4.120 0.000 0.000 0.256 150 V C 2.233 178.292 176.094 -0.058 0.000 1.084 150 V CA 1.780 64.028 62.300 -0.085 0.000 1.103 150 V CB -0.914 30.873 31.823 -0.060 0.000 0.688 150 V HN 0.780 nan 8.190 nan 0.000 0.480 151 K N 1.147 121.520 120.400 -0.045 0.000 2.160 151 K HA -0.194 4.126 4.320 0.000 0.000 0.206 151 K C 1.144 177.749 176.600 0.008 0.000 1.047 151 K CA 1.477 57.756 56.287 -0.013 0.000 0.930 151 K CB -0.328 32.171 32.500 -0.002 0.000 0.720 151 K HN 0.631 nan 8.250 nan 0.000 0.450 152 S N 1.575 117.290 115.700 0.025 0.000 3.682 152 S HA -0.137 4.333 4.470 0.000 0.000 0.354 152 S C 0.312 174.945 174.600 0.055 0.000 1.034 152 S CA 0.915 59.137 58.200 0.037 0.000 1.084 152 S CB -1.628 61.556 63.200 -0.027 0.000 0.903 152 S HN 0.787 nan 8.310 nan 0.000 0.470 153 D N 0.694 121.157 120.400 0.105 0.000 2.277 153 D HA -0.049 4.591 4.640 0.000 0.000 0.208 153 D C 0.755 177.063 176.300 0.013 0.000 0.962 153 D CA 1.023 55.060 54.000 0.061 0.000 0.865 153 D CB 0.102 40.949 40.800 0.079 0.000 0.939 153 D HN 0.887 nan 8.370 nan 0.000 0.510 154 R N -1.669 118.833 120.500 0.003 0.000 2.756 154 R HA 0.454 4.794 4.340 0.000 0.000 0.273 154 R C -1.498 174.719 176.300 -0.138 0.000 1.030 154 R CA -0.988 55.030 56.100 -0.136 0.000 0.887 154 R CB 0.764 30.885 30.300 -0.298 0.000 1.274 154 R HN 0.006 nan 8.270 nan 0.000 0.461 155 C N 0.953 120.148 119.300 -0.175 0.000 2.452 155 C HA 0.528 4.988 4.460 0.000 0.000 0.379 155 C C -0.239 174.613 174.990 -0.230 0.000 1.275 155 C CA -0.343 58.623 59.018 -0.086 0.000 2.056 155 C CB -0.479 27.215 27.740 -0.076 0.000 2.506 155 C HN 0.761 nan 8.230 nan 0.000 0.560 156 Y N 3.747 124.031 120.300 -0.026 0.000 2.658 156 Y HA 0.402 4.952 4.550 0.000 0.000 0.276 156 Y C 1.433 177.322 175.900 -0.018 0.000 1.167 156 Y CA 0.281 58.371 58.100 -0.016 0.000 1.230 156 Y CB -0.658 37.799 38.460 -0.005 0.000 1.144 156 Y HN 0.887 nan 8.280 nan 0.000 0.529 157 A N 0.405 123.249 122.820 0.040 0.000 2.531 157 A HA 0.246 4.566 4.320 0.000 0.000 0.236 157 A C 0.608 178.180 177.584 -0.020 0.000 1.062 157 A CA 0.266 52.300 52.037 -0.005 0.000 0.760 157 A CB -0.018 18.901 19.000 -0.135 0.000 0.995 157 A HN 0.259 nan 8.150 nan 0.000 0.501 158 T N 1.855 116.404 114.554 -0.010 0.000 2.882 158 T HA 0.374 4.724 4.350 0.000 0.000 0.287 158 T C -0.515 174.109 174.700 -0.127 0.000 0.992 158 T CA 0.277 62.322 62.100 -0.093 0.000 1.076 158 T CB 0.459 69.214 68.868 -0.190 0.000 0.961 158 T HN 0.452 nan 8.240 nan 0.000 0.490 159 Y N 2.975 123.119 120.300 -0.261 0.000 2.350 159 Y HA 0.215 4.765 4.550 0.000 0.000 0.340 159 Y C 0.902 176.651 175.900 -0.253 0.000 1.006 159 Y CA -0.213 57.768 58.100 -0.198 0.000 1.166 159 Y CB 0.358 38.717 38.460 -0.168 0.000 1.168 159 Y HN 0.758 nan 8.280 nan 0.000 0.502 160 H N 4.268 123.062 119.070 -0.460 0.000 2.512 160 H HA 0.229 4.785 4.556 0.000 0.000 0.276 160 H C 0.505 175.725 175.328 -0.181 0.000 1.126 160 H CA 0.077 56.010 56.048 -0.192 0.000 1.060 160 H CB 0.497 30.185 29.762 -0.123 0.000 1.646 160 H HN 0.856 nan 8.280 nan 0.000 0.571 161 G N 0.481 108.946 108.800 -0.558 0.000 2.406 161 G HA2 -0.007 3.953 3.960 0.000 0.000 0.251 161 G HA3 -0.007 3.953 3.960 0.000 0.000 0.251 161 G C 0.499 175.414 174.900 0.024 0.000 1.271 161 G CA -0.284 44.677 45.100 -0.232 0.000 0.859 161 G HN 0.257 nan 8.290 nan 0.000 0.540 162 D N 1.394 121.798 120.400 0.006 0.000 2.213 162 D HA -0.101 4.539 4.640 0.000 0.000 0.205 162 D C 2.573 178.675 176.300 -0.329 0.000 0.961 162 D CA 0.549 54.491 54.000 -0.097 0.000 0.853 162 D CB 0.432 41.229 40.800 -0.005 0.000 0.967 162 D HN 0.232 nan 8.370 nan 0.000 0.496 163 V N 1.839 121.662 119.914 -0.152 0.000 2.453 163 V HA -0.161 3.959 4.120 0.000 0.000 0.247 163 V C 2.639 178.666 176.094 -0.112 0.000 1.048 163 V CA 1.448 63.657 62.300 -0.151 0.000 1.049 163 V CB -0.648 31.145 31.823 -0.050 0.000 0.672 163 V HN 0.113 nan 8.190 nan 0.000 0.457 164 A N 1.512 124.329 122.820 -0.005 0.000 1.884 164 A HA -0.195 4.125 4.320 0.000 0.000 0.219 164 A C 0.825 178.367 177.584 -0.070 0.000 1.197 164 A CA 2.492 54.535 52.037 0.010 0.000 0.637 164 A CB -2.093 16.858 19.000 -0.082 0.000 0.827 164 A HN 0.575 nan 8.150 nan 0.000 0.450 165 P HA -0.133 nan 4.420 nan 0.000 0.218 165 P C 1.550 178.798 177.300 -0.087 0.000 1.149 165 P CA 1.941 64.990 63.100 -0.084 0.000 0.817 165 P CB -0.180 31.511 31.700 -0.015 0.000 0.785 166 A N 0.364 123.073 122.820 -0.184 0.000 1.873 166 A HA -0.112 4.208 4.320 0.000 0.000 0.215 166 A C 2.452 179.998 177.584 -0.065 0.000 1.186 166 A CA 1.275 53.241 52.037 -0.117 0.000 0.616 166 A CB -1.585 17.300 19.000 -0.192 0.000 0.823 166 A HN 0.120 nan 8.150 nan 0.000 0.442 167 L N -1.276 119.903 121.223 -0.074 0.000 2.141 167 L HA -0.174 4.166 4.340 0.000 0.000 0.209 167 L C 2.781 179.618 176.870 -0.054 0.000 1.094 167 L CA 1.236 56.040 54.840 -0.060 0.000 0.763 167 L CB -0.419 41.612 42.059 -0.046 0.000 0.908 167 L HN 0.436 nan 8.230 nan 0.000 0.437 168 M N -0.639 118.935 119.600 -0.043 0.000 2.132 168 M HA -0.143 4.337 4.480 0.000 0.000 0.263 168 M C 2.183 178.435 176.300 -0.080 0.000 1.065 168 M CA 1.555 56.828 55.300 -0.045 0.000 1.122 168 M CB -0.264 32.319 32.600 -0.029 0.000 1.365 168 M HN 0.247 nan 8.290 nan 0.000 0.411 169 V N -2.105 117.763 119.914 -0.076 0.000 3.041 169 V HA -0.038 4.082 4.120 0.000 0.000 0.260 169 V C 1.599 177.584 176.094 -0.181 0.000 1.105 169 V CA 1.138 63.366 62.300 -0.121 0.000 1.125 169 V CB -0.838 30.948 31.823 -0.061 0.000 0.730 169 V HN 0.460 nan 8.190 nan 0.000 0.479 170 L N 0.687 121.845 121.223 -0.109 0.000 2.592 170 L HA 0.268 4.608 4.340 0.000 0.000 0.227 170 L C 1.129 177.928 176.870 -0.118 0.000 1.127 170 L CA 0.836 55.629 54.840 -0.078 0.000 0.884 170 L CB -0.609 41.463 42.059 0.023 0.000 1.065 170 L HN 0.529 nan 8.230 nan 0.000 0.457 171 D N 0.616 120.925 120.400 -0.153 0.000 2.723 171 D HA -0.183 4.457 4.640 0.000 0.000 0.236 171 D C 0.424 176.669 176.300 -0.091 0.000 1.138 171 D CA 0.676 54.595 54.000 -0.134 0.000 0.676 171 D CB -0.362 40.333 40.800 -0.174 0.000 1.069 171 D HN 0.373 nan 8.370 nan 0.000 0.430 172 A N 0.577 123.344 122.820 -0.088 0.000 2.366 172 A HA 0.665 4.985 4.320 0.000 0.000 0.249 172 A C 0.638 178.174 177.584 -0.079 0.000 1.084 172 A CA 0.026 52.007 52.037 -0.094 0.000 0.794 172 A CB 0.632 19.567 19.000 -0.108 0.000 1.034 172 A HN 0.343 nan 8.150 nan 0.000 0.491 173 R N -0.217 120.232 120.500 -0.085 0.000 2.711 173 R HA 0.629 4.969 4.340 0.000 0.000 0.284 173 R C -0.705 175.544 176.300 -0.086 0.000 0.968 173 R CA -0.478 55.575 56.100 -0.077 0.000 0.924 173 R CB 2.219 32.478 30.300 -0.067 0.000 1.162 173 R HN 0.789 nan 8.270 nan 0.000 0.465 174 A N 1.731 124.498 122.820 -0.088 0.000 2.303 174 A HA 0.265 4.585 4.320 0.000 0.000 0.320 174 A C -0.652 176.878 177.584 -0.090 0.000 1.192 174 A CA -0.566 51.413 52.037 -0.097 0.000 0.821 174 A CB 0.936 19.862 19.000 -0.124 0.000 1.188 174 A HN 0.791 nan 8.150 nan 0.000 0.492 175 E N 3.055 123.205 120.200 -0.082 0.000 2.146 175 E HA 0.534 4.884 4.350 0.000 0.000 0.282 175 E C -1.159 175.397 176.600 -0.074 0.000 0.989 175 E CA -0.266 56.091 56.400 -0.072 0.000 0.799 175 E CB 0.578 30.240 29.700 -0.064 0.000 1.088 175 E HN 0.619 nan 8.360 nan 0.000 0.397 176 I N 4.927 125.453 120.570 -0.073 0.000 2.493 176 I HA 0.339 4.509 4.170 0.000 0.000 0.298 176 I C -0.338 175.743 176.117 -0.060 0.000 0.998 176 I CA -1.147 60.109 61.300 -0.074 0.000 1.137 176 I CB 1.812 39.760 38.000 -0.087 0.000 1.310 176 I HN 0.349 nan 8.210 nan 0.000 0.445 177 V N 1.970 121.851 119.914 -0.055 0.000 2.823 177 V HA 1.088 5.208 4.120 0.000 0.000 0.312 177 V C -0.221 175.845 176.094 -0.045 0.000 1.072 177 V CA -0.219 62.053 62.300 -0.046 0.000 0.937 177 V CB 1.388 33.187 31.823 -0.040 0.000 1.013 177 V HN 0.940 nan 8.190 nan 0.000 0.430 178 G N 2.080 110.855 108.800 -0.041 0.000 2.554 178 G HA2 0.618 4.578 3.960 0.000 0.000 0.306 178 G HA3 0.618 4.578 3.960 0.000 0.000 0.306 178 G C -2.550 172.330 174.900 -0.034 0.000 1.320 178 G CA -0.052 45.024 45.100 -0.039 0.000 0.800 178 G HN 0.533 nan 8.290 nan 0.000 0.481 179 P HA -0.001 nan 4.420 nan 0.000 0.222 179 P C 1.347 178.631 177.300 -0.027 0.000 1.147 179 P CA 1.653 64.736 63.100 -0.028 0.000 0.790 179 P CB 0.249 31.933 31.700 -0.027 0.000 0.780 180 A N -1.051 121.751 122.820 -0.029 0.000 2.275 180 A HA 0.529 4.849 4.320 0.000 0.000 0.212 180 A C 1.171 178.738 177.584 -0.028 0.000 1.201 180 A CA 0.755 52.776 52.037 -0.027 0.000 0.843 180 A CB -0.558 18.424 19.000 -0.028 0.000 0.873 180 A HN 0.409 nan 8.150 nan 0.000 0.492 181 G N -0.585 108.197 108.800 -0.029 0.000 2.378 181 G HA2 -0.037 3.923 3.960 0.000 0.000 0.198 181 G HA3 -0.037 3.923 3.960 0.000 0.000 0.198 181 G C -0.418 174.462 174.900 -0.034 0.000 1.223 181 G CA -0.205 44.877 45.100 -0.029 0.000 1.088 181 G HN 0.563 nan 8.290 nan 0.000 0.530 182 K N 0.772 121.152 120.400 -0.033 0.000 2.138 182 K HA 0.730 5.050 4.320 0.000 0.000 0.263 182 K C 0.351 176.928 176.600 -0.039 0.000 0.965 182 K CA -0.661 55.603 56.287 -0.037 0.000 0.868 182 K CB 0.915 33.394 32.500 -0.035 0.000 1.083 182 K HN 0.930 nan 8.250 nan 0.000 0.443 183 R N 0.624 121.096 120.500 -0.046 0.000 2.739 183 R HA 0.504 4.844 4.340 0.000 0.000 0.271 183 R C -1.496 174.770 176.300 -0.055 0.000 1.010 183 R CA -0.913 55.158 56.100 -0.048 0.000 0.897 183 R CB 1.800 32.070 30.300 -0.050 0.000 1.236 183 R HN 0.457 nan 8.270 nan 0.000 0.466 184 T N 1.017 115.538 114.554 -0.055 0.000 2.893 184 T HA 0.581 4.931 4.350 0.000 0.000 0.293 184 T C -0.734 173.928 174.700 -0.063 0.000 1.027 184 T CA -0.651 61.412 62.100 -0.061 0.000 0.988 184 T CB 1.827 70.663 68.868 -0.053 0.000 1.043 184 T HN 0.641 nan 8.240 nan 0.000 0.461 185 V N -0.057 119.812 119.914 -0.075 0.000 3.114 185 V HA 0.806 4.926 4.120 0.000 0.000 0.308 185 V C -3.252 172.796 176.094 -0.076 0.000 1.168 185 V CA -3.283 58.972 62.300 -0.075 0.000 1.015 185 V CB 1.772 33.539 31.823 -0.092 0.000 1.050 185 V HN 0.533 nan 8.190 nan 0.000 0.433 186 P HA 0.159 nan 4.420 nan 0.000 0.268 186 P C 0.899 178.160 177.300 -0.066 0.000 1.205 186 P CA 0.240 63.305 63.100 -0.058 0.000 0.771 186 P CB 1.288 32.960 31.700 -0.046 0.000 0.858 187 V N 3.986 123.866 119.914 -0.057 0.000 2.453 187 V HA -0.321 3.799 4.120 0.000 0.000 0.252 187 V C 1.949 178.049 176.094 0.009 0.000 1.068 187 V CA 2.773 65.045 62.300 -0.045 0.000 1.070 187 V CB -1.278 30.544 31.823 -0.003 0.000 0.664 187 V HN 0.664 nan 8.190 nan 0.000 0.461 188 A N -1.029 121.813 122.820 0.038 0.000 2.024 188 A HA -0.259 4.061 4.320 0.000 0.000 0.220 188 A C 1.926 179.552 177.584 0.070 0.000 1.164 188 A CA 1.934 54.032 52.037 0.102 0.000 0.643 188 A CB -0.484 18.537 19.000 0.035 0.000 0.806 188 A HN 0.634 nan 8.150 nan 0.000 0.451 189 Q N -1.205 118.571 119.800 -0.040 0.000 2.482 189 Q HA 0.141 4.481 4.340 0.000 0.000 0.209 189 Q C 1.527 177.406 176.000 -0.201 0.000 0.961 189 Q CA 0.255 56.006 55.803 -0.087 0.000 0.945 189 Q CB -0.239 28.452 28.738 -0.078 0.000 1.012 189 Q HN 0.565 nan 8.270 nan 0.000 0.515 190 L N -0.736 120.257 121.223 -0.383 0.000 2.395 190 L HA 0.133 4.473 4.340 0.000 0.000 0.218 190 L C -0.394 175.968 176.870 -0.847 0.000 1.130 190 L CA 0.928 55.359 54.840 -0.681 0.000 0.826 190 L CB 0.091 41.557 42.059 -0.987 0.000 0.941 190 L HN -0.046 nan 8.230 nan 0.000 0.451 191 F N -0.396 119.455 119.950 -0.165 0.000 2.458 191 F HA 0.542 5.069 4.527 0.000 0.000 0.330 191 F C 0.554 176.272 175.800 -0.136 0.000 1.082 191 F CA -0.746 57.141 58.000 -0.189 0.000 0.995 191 F CB 0.908 39.750 39.000 -0.262 0.000 1.170 191 F HN -0.275 nan 8.300 nan 0.000 0.478 192 R N 1.336 121.880 120.500 0.073 0.000 2.599 192 R HA 0.265 4.605 4.340 0.000 0.000 0.295 192 R C -0.681 175.641 176.300 0.037 0.000 0.963 192 R CA -0.605 55.510 56.100 0.024 0.000 0.883 192 R CB 1.413 31.706 30.300 -0.012 0.000 1.171 192 R HN 0.831 nan 8.270 nan 0.000 0.450 193 E N 2.445 122.646 120.200 0.001 0.000 1.999 193 E HA 0.047 4.397 4.350 0.000 0.000 0.296 193 E C -1.340 175.225 176.600 -0.058 0.000 1.187 193 E CA 0.092 56.479 56.400 -0.021 0.000 1.229 193 E CB 0.259 29.942 29.700 -0.028 0.000 1.131 193 E HN 0.369 nan 8.360 nan 0.000 0.478 194 S N 0.930 116.606 115.700 -0.039 0.000 2.720 194 S HA 0.359 4.829 4.470 0.000 0.000 0.278 194 S C 0.873 175.443 174.600 -0.051 0.000 1.172 194 S CA -0.227 57.918 58.200 -0.092 0.000 1.019 194 S CB 1.243 64.404 63.200 -0.066 0.000 1.049 194 S HN 0.478 nan 8.310 nan 0.000 0.483 195 G N 3.163 111.888 108.800 -0.125 0.000 2.469 195 G HA2 -0.111 3.849 3.960 0.000 0.000 0.220 195 G HA3 -0.111 3.849 3.960 0.000 0.000 0.220 195 G C 1.152 175.995 174.900 -0.095 0.000 1.136 195 G CA 1.068 46.102 45.100 -0.110 0.000 0.759 195 G HN 1.032 nan 8.290 nan 0.000 0.562 196 A N -0.025 122.759 122.820 -0.060 0.000 2.348 196 A HA 0.430 4.750 4.320 0.000 0.000 0.224 196 A C 0.881 178.494 177.584 0.049 0.000 1.227 196 A CA 0.687 52.712 52.037 -0.020 0.000 0.885 196 A CB 0.131 19.120 19.000 -0.019 0.000 0.933 196 A HN 0.536 nan 8.150 nan 0.000 0.506 197 E N 0.017 120.256 120.200 0.065 0.000 3.544 197 E HA 0.110 4.460 4.350 0.000 0.000 0.264 197 E C -0.057 176.591 176.600 0.080 0.000 1.225 197 E CA -0.611 55.824 56.400 0.059 0.000 1.045 197 E CB -0.520 29.186 29.700 0.009 0.000 1.338 197 E HN 0.585 nan 8.360 nan 0.000 0.395 198 H N 1.348 120.419 119.070 0.002 0.000 2.539 198 H HA 0.273 4.829 4.556 0.000 0.000 0.267 198 H C -0.154 175.203 175.328 0.048 0.000 0.982 198 H CA -0.174 55.894 56.048 0.033 0.000 1.146 198 H CB 0.229 30.039 29.762 0.081 0.000 1.382 198 H HN 0.293 nan 8.280 nan 0.000 0.577 199 L N 1.127 122.130 121.223 -0.367 0.000 2.333 199 L HA 0.251 4.591 4.340 0.000 0.000 0.269 199 L C 1.020 177.750 176.870 -0.233 0.000 1.010 199 L CA -0.431 54.182 54.840 -0.378 0.000 0.818 199 L CB 2.185 43.976 42.059 -0.447 0.000 1.306 199 L HN 0.034 nan 8.230 nan 0.000 0.430 200 T N -1.486 112.921 114.554 -0.245 0.000 3.206 200 T HA 0.347 4.697 4.350 0.000 0.000 0.253 200 T C 0.333 174.940 174.700 -0.156 0.000 1.042 200 T CA -0.299 61.698 62.100 -0.172 0.000 0.931 200 T CB -0.475 68.295 68.868 -0.162 0.000 1.029 200 T HN 0.220 nan 8.240 nan 0.000 0.564 201 L N 1.903 123.025 121.223 -0.169 0.000 2.397 201 L HA 0.425 4.765 4.340 0.000 0.000 0.271 201 L C 0.654 177.467 176.870 -0.096 0.000 1.148 201 L CA -0.616 54.144 54.840 -0.132 0.000 0.825 201 L CB 0.623 42.601 42.059 -0.135 0.000 1.117 201 L HN 0.210 nan 8.230 nan 0.000 0.456 202 E N 1.585 121.739 120.200 -0.077 0.000 2.302 202 E HA 0.197 4.547 4.350 0.000 0.000 0.255 202 E C -0.567 176.004 176.600 -0.048 0.000 1.099 202 E CA -1.053 55.312 56.400 -0.057 0.000 0.929 202 E CB 0.788 30.458 29.700 -0.051 0.000 1.203 202 E HN 0.185 nan 8.360 nan 0.000 0.459 203 K N -0.063 120.316 120.400 -0.036 0.000 2.472 203 K HA 0.087 4.407 4.320 0.000 0.000 0.280 203 K C 0.751 177.332 176.600 -0.031 0.000 1.028 203 K CA 1.276 57.547 56.287 -0.028 0.000 1.045 203 K CB -0.407 32.081 32.500 -0.020 0.000 0.902 203 K HN 0.647 nan 8.250 nan 0.000 0.478 204 G N 2.742 111.525 108.800 -0.030 0.000 2.179 204 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 204 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 204 G C -0.290 174.587 174.900 -0.038 0.000 0.977 204 G CA 0.430 45.511 45.100 -0.031 0.000 0.641 204 G HN 0.634 nan 8.290 nan 0.000 0.533 205 E N -0.257 119.917 120.200 -0.044 0.000 2.277 205 E HA 0.696 5.046 4.350 0.000 0.000 0.274 205 E C 0.037 176.604 176.600 -0.055 0.000 1.022 205 E CA -0.420 55.949 56.400 -0.052 0.000 0.853 205 E CB 1.373 31.035 29.700 -0.063 0.000 1.086 205 E HN 0.309 nan 8.360 nan 0.000 0.397 206 L N 2.331 123.521 121.223 -0.055 0.000 2.388 206 L HA 0.350 4.690 4.340 0.000 0.000 0.264 206 L C -0.900 175.932 176.870 -0.063 0.000 0.998 206 L CA -1.216 53.592 54.840 -0.053 0.000 0.817 206 L CB 1.564 43.598 42.059 -0.041 0.000 1.338 206 L HN 0.338 nan 8.230 nan 0.000 0.414 207 L N 2.059 123.243 121.223 -0.066 0.000 2.361 207 L HA 0.401 4.741 4.340 0.000 0.000 0.278 207 L C 0.687 177.524 176.870 -0.056 0.000 1.113 207 L CA 0.669 55.466 54.840 -0.072 0.000 0.849 207 L CB 1.188 43.202 42.059 -0.075 0.000 1.155 207 L HN 0.790 nan 8.230 nan 0.000 0.452 208 A N 4.376 127.162 122.820 -0.057 0.000 2.035 208 A HA 0.814 5.134 4.320 0.000 0.000 0.208 208 A C 0.699 178.251 177.584 -0.053 0.000 1.206 208 A CA 0.701 52.708 52.037 -0.049 0.000 0.773 208 A CB -0.053 18.919 19.000 -0.046 0.000 0.878 208 A HN 0.959 nan 8.150 nan 0.000 0.469 209 A N -1.001 121.782 122.820 -0.062 0.000 2.586 209 A HA 0.633 4.953 4.320 0.000 0.000 0.290 209 A C -1.746 175.789 177.584 -0.082 0.000 1.086 209 A CA -0.375 51.620 52.037 -0.070 0.000 0.665 209 A CB 0.666 19.625 19.000 -0.068 0.000 1.279 209 A HN 0.138 nan 8.150 nan 0.000 0.423 210 I N 0.999 121.510 120.570 -0.097 0.000 2.498 210 I HA 0.429 4.599 4.170 0.000 0.000 0.290 210 I C -0.505 175.527 176.117 -0.141 0.000 1.032 210 I CA -0.170 61.063 61.300 -0.112 0.000 1.073 210 I CB 1.732 39.664 38.000 -0.115 0.000 1.251 210 I HN 0.776 nan 8.210 nan 0.000 0.426 211 E N 5.103 125.220 120.200 -0.137 0.000 2.210 211 E HA 0.562 4.912 4.350 0.000 0.000 0.266 211 E C -1.256 175.237 176.600 -0.179 0.000 0.883 211 E CA -0.696 55.611 56.400 -0.156 0.000 0.761 211 E CB 3.176 32.813 29.700 -0.106 0.000 1.156 211 E HN 0.229 nan 8.360 nan 0.000 0.412 212 V N 4.377 124.130 119.914 -0.268 0.000 2.448 212 V HA 0.347 4.467 4.120 0.000 0.000 0.295 212 V C -2.047 173.966 176.094 -0.135 0.000 1.025 212 V CA -1.944 60.184 62.300 -0.287 0.000 0.859 212 V CB 1.414 32.868 31.823 -0.615 0.000 0.988 212 V HN 0.582 nan 8.190 nan 0.000 0.431 213 P HA 0.340 nan 4.420 nan 0.000 0.274 213 P C -2.812 174.705 177.300 0.361 0.000 1.246 213 P CA -1.884 61.301 63.100 0.141 0.000 0.795 213 P CB 0.190 31.940 31.700 0.082 0.000 1.006 214 P HA -0.000 nan 4.420 nan 0.000 0.268 214 P C 1.241 178.672 177.300 0.218 0.000 1.208 214 P CA 0.459 63.727 63.100 0.280 0.000 0.777 214 P CB -0.060 31.734 31.700 0.156 0.000 0.875 215 T N -1.203 113.410 114.554 0.097 0.000 3.043 215 T HA 0.200 4.550 4.350 0.000 0.000 0.263 215 T C 1.276 176.105 174.700 0.215 0.000 1.094 215 T CA 0.634 62.813 62.100 0.133 0.000 1.127 215 T CB -1.030 67.831 68.868 -0.011 0.000 0.905 215 T HN 0.631 nan 8.240 nan 0.000 0.490 216 G N 1.917 110.789 108.800 0.120 0.000 2.591 216 G HA2 -0.200 3.760 3.960 0.000 0.000 0.298 216 G HA3 -0.200 3.760 3.960 0.000 0.000 0.298 216 G C 0.999 175.930 174.900 0.051 0.000 1.195 216 G CA 0.522 45.684 45.100 0.104 0.000 0.989 216 G HN 1.402 nan 8.290 nan 0.000 0.551 217 A N -0.636 122.175 122.820 -0.015 0.000 2.379 217 A HA 0.522 4.842 4.320 0.000 0.000 0.236 217 A C 0.317 177.803 177.584 -0.163 0.000 1.272 217 A CA 0.288 52.248 52.037 -0.129 0.000 0.886 217 A CB -0.210 18.660 19.000 -0.218 0.000 0.962 217 A HN 0.511 nan 8.150 nan 0.000 0.504 218 W N 0.890 122.178 121.300 -0.020 0.000 2.365 218 W HA 0.489 5.149 4.660 -0.000 0.000 0.316 218 W C 0.590 177.095 176.519 -0.023 0.000 1.164 218 W CA -0.058 57.281 57.345 -0.010 0.000 1.204 218 W CB 1.212 30.681 29.460 0.014 0.000 1.213 218 W HN 0.258 nan 8.180 nan 0.000 0.539 219 S N 1.874 117.719 115.700 0.243 0.000 2.568 219 S HA 0.968 5.438 4.470 0.000 0.000 0.302 219 S C -0.620 174.081 174.600 0.169 0.000 1.082 219 S CA -0.921 57.361 58.200 0.135 0.000 1.009 219 S CB 2.147 65.382 63.200 0.059 0.000 1.069 219 S HN 0.785 nan 8.310 nan 0.000 0.500 220 A N 0.398 123.291 122.820 0.121 0.000 2.606 220 A HA 0.983 5.303 4.320 0.000 0.000 0.293 220 A C -0.745 176.903 177.584 0.106 0.000 1.082 220 A CA -0.497 51.611 52.037 0.118 0.000 0.685 220 A CB 1.134 20.203 19.000 0.116 0.000 1.284 220 A HN 2.034 nan 8.150 nan 0.000 0.408 221 A N -0.108 122.778 122.820 0.110 0.000 2.609 221 A HA 0.785 5.105 4.320 0.000 0.000 0.291 221 A C -1.952 175.740 177.584 0.181 0.000 1.096 221 A CA -0.417 51.693 52.037 0.122 0.000 0.684 221 A CB 1.171 20.219 19.000 0.080 0.000 1.282 221 A HN 1.986 nan 8.150 nan 0.000 0.412 222 Y N 0.564 120.886 120.300 0.038 0.000 2.442 222 Y HA 0.730 5.280 4.550 0.000 0.000 0.344 222 Y C -0.310 175.610 175.900 0.032 0.000 0.976 222 Y CA -0.780 57.339 58.100 0.033 0.000 1.040 222 Y CB 2.198 40.679 38.460 0.035 0.000 1.228 222 Y HN 0.851 nan 8.280 nan 0.000 0.451 223 S N 5.994 121.262 115.700 -0.719 0.000 2.557 223 S HA 0.573 5.043 4.470 0.000 0.000 0.291 223 S C -1.597 172.518 174.600 -0.809 0.000 1.116 223 S CA -0.826 57.036 58.200 -0.563 0.000 0.992 223 S CB 0.742 63.797 63.200 -0.242 0.000 1.028 223 S HN 0.749 nan 8.310 nan 0.000 0.484 224 K N 3.562 123.652 120.400 -0.517 0.000 2.316 224 K HA 0.740 5.060 4.320 0.000 0.000 0.251 224 K C -1.683 174.854 176.600 -0.105 0.000 0.934 224 K CA -0.692 55.418 56.287 -0.295 0.000 0.802 224 K CB 1.681 34.100 32.500 -0.134 0.000 1.171 224 K HN 0.461 nan 8.250 nan 0.000 0.426 225 V N 4.655 124.550 119.914 -0.030 0.000 2.495 225 V HA 0.593 4.713 4.120 0.000 0.000 0.298 225 V C -0.758 175.384 176.094 0.080 0.000 1.031 225 V CA -0.704 61.613 62.300 0.027 0.000 0.871 225 V CB 1.385 33.226 31.823 0.030 0.000 0.988 225 V HN 0.942 nan 8.190 nan 0.000 0.432 226 R N 3.401 123.952 120.500 0.084 0.000 2.710 226 R HA 0.631 4.971 4.340 0.000 0.000 0.270 226 R C -0.171 176.173 176.300 0.073 0.000 1.021 226 R CA -0.954 55.199 56.100 0.088 0.000 0.889 226 R CB 1.648 31.983 30.300 0.059 0.000 1.243 226 R HN 0.366 nan 8.270 nan 0.000 0.464 227 I N 0.467 121.071 120.570 0.057 0.000 2.233 227 I HA -0.042 4.128 4.170 0.000 0.000 0.243 227 I C 0.978 177.102 176.117 0.012 0.000 1.093 227 I CA 0.888 62.201 61.300 0.022 0.000 1.380 227 I CB -0.075 37.922 38.000 -0.006 0.000 1.067 227 I HN 0.385 nan 8.210 nan 0.000 0.413 228 R N 1.006 121.513 120.500 0.011 0.000 2.583 228 R HA 0.085 4.425 4.340 0.000 0.000 0.268 228 R C 0.010 176.315 176.300 0.007 0.000 1.101 228 R CA -0.439 55.664 56.100 0.005 0.000 1.180 228 R CB 0.457 30.757 30.300 -0.000 0.000 1.128 228 R HN 0.012 nan 8.270 nan 0.000 0.568 229 D N -0.218 120.184 120.400 0.004 0.000 2.328 229 D HA 0.239 4.879 4.640 0.000 0.000 0.221 229 D C -0.357 175.944 176.300 0.001 0.000 1.072 229 D CA 0.374 54.377 54.000 0.006 0.000 0.850 229 D CB 0.671 41.475 40.800 0.008 0.000 0.922 229 D HN 0.504 nan 8.370 nan 0.000 0.516 230 A N -1.463 121.352 122.820 -0.008 0.000 2.586 230 A HA 0.552 4.872 4.320 0.000 0.000 0.290 230 A C 0.809 178.367 177.584 -0.043 0.000 1.086 230 A CA -0.105 51.920 52.037 -0.020 0.000 0.665 230 A CB 0.795 19.792 19.000 -0.006 0.000 1.279 230 A HN -0.006 nan 8.150 nan 0.000 0.423 231 V N -0.936 118.928 119.914 -0.083 0.000 0.489 231 V HA -0.318 3.802 4.120 0.000 0.000 0.092 231 V C 0.648 176.616 176.094 -0.211 0.000 2.367 231 V CA 2.276 64.483 62.300 -0.155 0.000 3.630 231 V CB -2.370 29.406 31.823 -0.078 0.000 0.914 231 V HN 1.061 nan 8.190 nan 0.000 0.957 232 D N 0.688 121.025 120.400 -0.106 0.000 2.506 232 D HA 0.349 4.989 4.640 0.000 0.000 0.234 232 D C -0.066 176.180 176.300 -0.091 0.000 1.143 232 D CA 0.240 54.206 54.000 -0.057 0.000 0.871 232 D CB 0.056 40.864 40.800 0.013 0.000 1.190 232 D HN 0.338 nan 8.370 nan 0.000 0.459 233 F N 2.185 122.075 119.950 -0.100 0.000 2.485 233 F HA 0.178 4.705 4.527 -0.000 0.000 0.327 233 F C -1.271 174.524 175.800 -0.009 0.000 1.203 233 F CA -1.321 56.626 58.000 -0.089 0.000 1.295 233 F CB 0.039 38.902 39.000 -0.229 0.000 1.191 233 F HN 0.160 nan 8.300 nan 0.000 0.588 234 P HA 0.063 nan 4.420 nan 0.000 0.276 234 P C 0.370 177.848 177.300 0.297 0.000 1.235 234 P CA 0.192 63.440 63.100 0.247 0.000 0.772 234 P CB 0.843 32.698 31.700 0.259 0.000 0.871 235 L N 1.801 123.146 121.223 0.204 0.000 2.217 235 L HA 0.104 4.444 4.340 0.000 0.000 0.211 235 L C 1.131 178.086 176.870 0.142 0.000 1.107 235 L CA 1.063 56.023 54.840 0.201 0.000 0.783 235 L CB -0.168 42.008 42.059 0.195 0.000 0.919 235 L HN 0.497 nan 8.230 nan 0.000 0.442 236 A N -1.036 121.844 122.820 0.100 0.000 2.582 236 A HA 0.658 4.978 4.320 0.000 0.000 0.297 236 A C -0.729 176.881 177.584 0.044 0.000 1.059 236 A CA 0.079 52.141 52.037 0.041 0.000 0.705 236 A CB 0.989 19.971 19.000 -0.031 0.000 1.279 236 A HN 0.025 nan 8.150 nan 0.000 0.404 237 G N -0.135 108.705 108.800 0.067 0.000 2.719 237 G HA2 0.681 4.641 3.960 0.000 0.000 0.298 237 G HA3 0.681 4.641 3.960 0.000 0.000 0.298 237 G C -1.678 173.293 174.900 0.118 0.000 1.411 237 G CA -0.507 44.634 45.100 0.067 0.000 0.991 237 G HN 1.367 nan 8.290 nan 0.000 0.509 238 V N 0.596 120.519 119.914 0.015 0.000 2.686 238 V HA 0.813 4.933 4.120 0.000 0.000 0.306 238 V C 0.151 176.354 176.094 0.182 0.000 1.065 238 V CA -0.700 61.660 62.300 0.100 0.000 0.894 238 V CB 1.524 33.359 31.823 0.021 0.000 1.004 238 V HN 1.279 nan 8.190 nan 0.000 0.424 239 A N 3.306 126.286 122.820 0.267 0.000 2.340 239 A HA 1.044 5.364 4.320 0.000 0.000 0.331 239 A C -0.207 177.445 177.584 0.114 0.000 1.140 239 A CA -0.113 52.084 52.037 0.266 0.000 0.801 239 A CB 1.731 20.867 19.000 0.227 0.000 1.234 239 A HN 1.670 nan 8.150 nan 0.000 0.469 240 A N 0.098 122.972 122.820 0.089 0.000 2.572 240 A HA 0.912 5.232 4.320 0.000 0.000 0.295 240 A C -0.521 177.105 177.584 0.071 0.000 1.072 240 A CA 0.018 52.087 52.037 0.053 0.000 0.691 240 A CB 1.434 20.445 19.000 0.019 0.000 1.291 240 A HN 2.469 nan 8.150 nan 0.000 0.404 241 A N 0.397 123.273 122.820 0.093 0.000 2.449 241 A HA 0.800 5.120 4.320 0.000 0.000 0.302 241 A C -1.415 176.412 177.584 0.404 0.000 1.048 241 A CA -0.405 51.749 52.037 0.195 0.000 0.708 241 A CB 1.388 20.400 19.000 0.019 0.000 1.274 241 A HN 2.039 nan 8.150 nan 0.000 0.410 242 L N 0.748 122.239 121.223 0.445 0.000 2.388 242 L HA 0.630 4.970 4.340 0.000 0.000 0.264 242 L C -0.866 176.025 176.870 0.035 0.000 0.998 242 L CA -0.024 54.977 54.840 0.270 0.000 0.817 242 L CB 2.201 44.330 42.059 0.116 0.000 1.338 242 L HN 0.741 nan 8.230 nan 0.000 0.414 243 Q N 4.167 123.791 119.800 -0.292 0.000 2.325 243 Q HA 0.459 4.799 4.340 0.000 0.000 0.270 243 Q C -1.303 174.563 176.000 -0.224 0.000 1.020 243 Q CA -0.641 54.868 55.803 -0.490 0.000 0.785 243 Q CB 2.680 30.854 28.738 -0.941 0.000 1.259 243 Q HN 0.574 nan 8.270 nan 0.000 0.452 244 R N 1.997 122.382 120.500 -0.192 0.000 2.445 244 R HA 0.294 4.634 4.340 0.000 0.000 0.308 244 R C -1.423 174.778 176.300 -0.165 0.000 0.961 244 R CA -0.400 55.604 56.100 -0.161 0.000 0.862 244 R CB 1.027 31.111 30.300 -0.360 0.000 1.144 244 R HN 0.465 nan 8.270 nan 0.000 0.447 245 D N 3.565 123.912 120.400 -0.088 0.000 2.446 245 D HA 0.370 5.010 4.640 0.000 0.000 0.251 245 D C 0.669 176.944 176.300 -0.042 0.000 1.137 245 D CA 0.831 54.788 54.000 -0.072 0.000 0.890 245 D CB 1.189 41.962 40.800 -0.045 0.000 1.071 245 D HN 0.804 nan 8.370 nan 0.000 0.528 246 G N 4.375 113.127 108.800 -0.081 0.000 2.574 246 G HA2 -0.304 3.656 3.960 0.000 0.000 0.301 246 G HA3 -0.304 3.656 3.960 0.000 0.000 0.301 246 G C 0.342 175.216 174.900 -0.044 0.000 1.166 246 G CA 0.398 45.467 45.100 -0.052 0.000 0.971 246 G HN 0.540 nan 8.290 nan 0.000 0.542 247 D N 1.989 122.440 120.400 0.084 0.000 2.559 247 D HA 0.287 4.927 4.640 0.000 0.000 0.234 247 D C 1.174 177.750 176.300 0.460 0.000 1.226 247 D CA 0.355 54.518 54.000 0.271 0.000 0.830 247 D CB 0.139 41.081 40.800 0.237 0.000 1.028 247 D HN 0.785 nan 8.370 nan 0.000 0.492 248 R N -0.641 120.075 120.500 0.360 0.000 2.854 248 R HA 0.622 4.962 4.340 0.000 0.000 0.271 248 R C -0.479 176.047 176.300 0.378 0.000 0.994 248 R CA -0.816 55.492 56.100 0.347 0.000 0.945 248 R CB 1.387 31.787 30.300 0.166 0.000 1.194 248 R HN -0.218 nan 8.270 nan 0.000 0.476 249 I N 2.601 123.349 120.570 0.296 0.000 2.347 249 I HA 0.102 4.272 4.170 0.000 0.000 0.294 249 I C 1.027 177.205 176.117 0.102 0.000 1.090 249 I CA -0.059 61.382 61.300 0.234 0.000 1.314 249 I CB 1.472 39.562 38.000 0.150 0.000 1.423 249 I HN 0.940 nan 8.210 nan 0.000 0.503 250 A N 5.300 128.137 122.820 0.029 0.000 1.984 250 A HA 0.415 4.735 4.320 0.000 0.000 0.214 250 A C 1.089 178.616 177.584 -0.095 0.000 1.173 250 A CA 0.804 52.810 52.037 -0.052 0.000 0.673 250 A CB 0.068 18.996 19.000 -0.121 0.000 0.830 250 A HN 0.743 nan 8.150 nan 0.000 0.453 251 G N -1.328 107.382 108.800 -0.151 0.000 2.742 251 G HA2 0.545 4.505 3.960 0.000 0.000 0.296 251 G HA3 0.545 4.505 3.960 0.000 0.000 0.296 251 G C -1.949 173.039 174.900 0.147 0.000 1.436 251 G CA -0.331 44.711 45.100 -0.097 0.000 0.928 251 G HN 0.659 nan 8.290 nan 0.000 0.520 252 L N 0.445 121.919 121.223 0.418 0.000 2.565 252 L HA 0.773 5.113 4.340 0.000 0.000 0.261 252 L C -0.948 176.084 176.870 0.269 0.000 0.932 252 L CA -0.622 54.428 54.840 0.349 0.000 0.878 252 L CB 2.037 44.186 42.059 0.151 0.000 1.333 252 L HN 0.670 nan 8.230 nan 0.000 0.409 253 R N 3.799 124.400 120.500 0.168 0.000 2.574 253 R HA 0.875 5.215 4.340 0.000 0.000 0.288 253 R C -1.723 174.589 176.300 0.020 0.000 1.004 253 R CA -0.930 55.182 56.100 0.021 0.000 0.895 253 R CB 2.598 32.808 30.300 -0.150 0.000 1.191 253 R HN 0.401 nan 8.270 nan 0.000 0.444 254 V N 1.501 121.423 119.914 0.015 0.000 2.638 254 V HA 0.757 4.877 4.120 0.000 0.000 0.306 254 V C -0.778 175.325 176.094 0.014 0.000 1.052 254 V CA -0.764 61.549 62.300 0.020 0.000 0.885 254 V CB 1.917 33.755 31.823 0.026 0.000 0.999 254 V HN 0.938 nan 8.190 nan 0.000 0.424 255 A N 5.620 128.456 122.820 0.025 0.000 2.414 255 A HA 0.973 5.293 4.320 0.000 0.000 0.306 255 A C -0.841 176.769 177.584 0.043 0.000 1.054 255 A CA -0.598 51.449 52.037 0.015 0.000 0.724 255 A CB 1.515 20.513 19.000 -0.004 0.000 1.267 255 A HN 1.036 nan 8.150 nan 0.000 0.418 256 I N -0.975 119.608 120.570 0.022 0.000 2.693 256 I HA 0.924 5.094 4.170 0.000 0.000 0.303 256 I C -0.269 175.866 176.117 0.030 0.000 1.025 256 I CA -0.506 60.819 61.300 0.041 0.000 1.086 256 I CB 2.315 40.326 38.000 0.019 0.000 1.268 256 I HN 0.532 nan 8.210 nan 0.000 0.440 257 T N 1.898 116.495 114.554 0.072 0.000 2.841 257 T HA 0.620 4.970 4.350 0.000 0.000 0.296 257 T C 0.397 175.122 174.700 0.041 0.000 1.166 257 T CA 0.205 62.349 62.100 0.074 0.000 1.007 257 T CB 1.363 70.315 68.868 0.140 0.000 1.253 257 T HN 1.599 nan 8.240 nan 0.000 0.511 258 G N 0.984 109.754 108.800 -0.051 0.000 2.153 258 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 258 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 258 G C 0.649 175.429 174.900 -0.201 0.000 0.994 258 G CA 1.381 46.353 45.100 -0.213 0.000 0.698 258 G HN 1.550 nan 8.290 nan 0.000 0.521 259 S N -2.050 113.570 115.700 -0.133 0.000 2.663 259 S HA 0.381 4.851 4.470 0.000 0.000 0.247 259 S C 0.542 175.110 174.600 -0.054 0.000 1.074 259 S CA 0.758 58.915 58.200 -0.072 0.000 0.955 259 S CB 0.673 63.854 63.200 -0.031 0.000 0.901 259 S HN 0.411 nan 8.310 nan 0.000 0.505 260 N N 0.556 119.221 118.700 -0.058 0.000 3.102 260 N HA 0.526 5.266 4.740 0.000 0.000 0.299 260 N C -0.100 175.395 175.510 -0.025 0.000 1.482 260 N CA -0.537 52.500 53.050 -0.021 0.000 0.785 260 N CB 0.945 39.421 38.487 -0.019 0.000 1.680 260 N HN -0.046 nan 8.380 nan 0.000 0.594 261 S N -0.672 115.022 115.700 -0.011 0.000 2.555 261 S HA 0.353 4.823 4.470 0.000 0.000 0.230 261 S C 0.163 174.767 174.600 0.007 0.000 0.978 261 S CA 0.330 58.525 58.200 -0.008 0.000 0.934 261 S CB -0.237 62.938 63.200 -0.041 0.000 0.766 261 S HN 0.615 nan 8.310 nan 0.000 0.533 262 A N 1.658 124.440 122.820 -0.063 0.000 2.566 262 A HA 0.735 5.055 4.320 0.000 0.000 0.292 262 A C -3.102 174.291 177.584 -0.319 0.000 1.112 262 A CA -1.902 49.989 52.037 -0.243 0.000 0.707 262 A CB 1.045 19.974 19.000 -0.119 0.000 1.302 262 A HN -0.010 nan 8.150 nan 0.000 0.409 263 P HA 0.602 nan 4.420 nan 0.000 0.284 263 P C -1.146 175.993 177.300 -0.270 0.000 1.253 263 P CA -0.029 62.826 63.100 -0.409 0.000 0.800 263 P CB 0.963 32.275 31.700 -0.646 0.000 0.961 264 L N 2.393 123.538 121.223 -0.129 0.000 2.393 264 L HA 0.503 4.843 4.340 0.000 0.000 0.260 264 L C 0.292 177.139 176.870 -0.038 0.000 1.002 264 L CA -1.149 53.648 54.840 -0.071 0.000 0.818 264 L CB 1.987 44.018 42.059 -0.047 0.000 1.369 264 L HN 0.179 nan 8.230 nan 0.000 0.412 265 M N 1.987 121.573 119.600 -0.024 0.000 2.235 265 M HA 0.326 4.806 4.480 0.000 0.000 0.351 265 M C -0.452 175.846 176.300 -0.003 0.000 1.178 265 M CA -0.455 54.838 55.300 -0.013 0.000 1.143 265 M CB 1.354 33.946 32.600 -0.013 0.000 1.530 265 M HN 0.181 nan 8.290 nan 0.000 0.461 266 V N 5.906 125.824 119.914 0.006 0.000 2.370 266 V HA 0.310 4.430 4.120 0.000 0.000 0.279 266 V C -1.900 174.206 176.094 0.020 0.000 1.029 266 V CA -1.472 60.836 62.300 0.013 0.000 0.870 266 V CB 1.429 33.264 31.823 0.020 0.000 0.984 266 V HN 0.658 nan 8.190 nan 0.000 0.451 267 P HA 0.085 nan 4.420 nan 0.000 0.269 267 P C 0.179 177.500 177.300 0.035 0.000 1.252 267 P CA 0.262 63.377 63.100 0.026 0.000 0.780 267 P CB 1.046 32.759 31.700 0.022 0.000 0.829 268 V N -0.699 119.242 119.914 0.045 0.000 3.176 268 V HA 0.174 4.294 4.120 0.000 0.000 0.332 268 V C 1.026 177.158 176.094 0.062 0.000 1.414 268 V CA -0.023 62.310 62.300 0.055 0.000 1.133 268 V CB -0.186 31.675 31.823 0.062 0.000 1.088 268 V HN 0.112 nan 8.190 nan 0.000 0.473 269 D N 2.730 123.165 120.400 0.057 0.000 2.228 269 D HA -0.133 4.507 4.640 0.000 0.000 0.203 269 D C 2.179 178.511 176.300 0.053 0.000 0.988 269 D CA 1.891 55.926 54.000 0.058 0.000 0.864 269 D CB -0.016 40.814 40.800 0.049 0.000 0.928 269 D HN 0.627 nan 8.370 nan 0.000 0.469 270 A N 0.112 122.960 122.820 0.047 0.000 2.070 270 A HA -0.096 4.224 4.320 0.000 0.000 0.220 270 A C 2.176 179.789 177.584 0.048 0.000 1.159 270 A CA 0.737 52.799 52.037 0.041 0.000 0.656 270 A CB -0.476 18.545 19.000 0.035 0.000 0.800 270 A HN 0.269 nan 8.150 nan 0.000 0.453 271 L N -0.530 120.730 121.223 0.062 0.000 2.446 271 L HA 0.157 4.497 4.340 0.000 0.000 0.219 271 L C 0.230 177.145 176.870 0.074 0.000 1.116 271 L CA -0.310 54.575 54.840 0.075 0.000 0.844 271 L CB -0.358 41.763 42.059 0.103 0.000 0.970 271 L HN 0.262 nan 8.230 nan 0.000 0.457 272 L N 0.428 121.692 121.223 0.069 0.000 2.490 272 L HA 0.139 4.479 4.340 0.000 0.000 0.274 272 L C 1.450 178.355 176.870 0.058 0.000 1.201 272 L CA 0.744 55.624 54.840 0.067 0.000 0.869 272 L CB 0.185 42.283 42.059 0.065 0.000 1.123 272 L HN 0.350 nan 8.230 nan 0.000 0.484 273 G N 1.964 110.801 108.800 0.061 0.000 2.253 273 G HA2 -0.222 3.738 3.960 0.000 0.000 0.251 273 G HA3 -0.222 3.738 3.960 0.000 0.000 0.251 273 G C 0.517 175.455 174.900 0.063 0.000 0.998 273 G CA -0.057 45.077 45.100 0.056 0.000 0.621 273 G HN 1.022 nan 8.290 nan 0.000 0.524 274 G N -0.294 108.545 108.800 0.065 0.000 2.537 274 G HA2 0.559 4.519 3.960 0.000 0.000 0.297 274 G HA3 0.559 4.519 3.960 0.000 0.000 0.297 274 G C 0.009 174.951 174.900 0.070 0.000 1.310 274 G CA -0.048 45.085 45.100 0.054 0.000 1.027 274 G HN 0.529 nan 8.290 nan 0.000 0.505 275 N N -1.231 117.490 118.700 0.035 0.000 2.413 275 N HA 0.268 5.008 4.740 0.000 0.000 0.266 275 N C -0.759 174.689 175.510 -0.103 0.000 1.238 275 N CA -0.471 52.590 53.050 0.019 0.000 0.972 275 N CB 1.435 39.924 38.487 0.004 0.000 1.210 275 N HN 0.597 nan 8.380 nan 0.000 0.547 276 W N 2.083 123.014 121.300 -0.616 0.000 2.282 276 W HA 0.239 4.899 4.660 0.000 0.000 0.322 276 W C -1.502 174.690 176.519 -0.545 0.000 1.011 276 W CA -0.476 56.359 57.345 -0.850 0.000 1.392 276 W CB 0.204 28.520 29.460 -1.906 0.000 1.215 276 W HN 0.744 nan 8.180 nan 0.000 0.394 277 D N 1.811 121.706 120.400 -0.842 0.000 2.798 277 D HA 0.205 4.845 4.640 0.000 0.000 0.308 277 D C 0.458 176.329 176.300 -0.716 0.000 1.187 277 D CA -0.448 53.153 54.000 -0.665 0.000 1.033 277 D CB 0.601 41.205 40.800 -0.326 0.000 1.445 277 D HN 0.017 nan 8.370 nan 0.000 0.550 278 D N -0.392 119.739 120.400 -0.448 0.000 2.123 278 D HA -0.092 4.548 4.640 0.000 0.000 0.196 278 D C 1.946 178.062 176.300 -0.306 0.000 0.992 278 D CA 2.275 56.059 54.000 -0.359 0.000 0.833 278 D CB -0.523 40.146 40.800 -0.218 0.000 0.954 278 D HN 0.490 nan 8.370 nan 0.000 0.455 279 A N 0.718 123.390 122.820 -0.246 0.000 1.930 279 A HA 0.001 4.321 4.320 0.000 0.000 0.217 279 A C 2.279 179.753 177.584 -0.184 0.000 1.175 279 A CA 2.053 53.986 52.037 -0.173 0.000 0.627 279 A CB -0.633 18.293 19.000 -0.124 0.000 0.815 279 A HN 0.235 nan 8.150 nan 0.000 0.443 280 A N -0.205 122.457 122.820 -0.263 0.000 1.930 280 A HA 0.231 4.551 4.320 0.000 0.000 0.217 280 A C 2.457 179.928 177.584 -0.188 0.000 1.175 280 A CA 1.813 53.737 52.037 -0.187 0.000 0.627 280 A CB -0.877 18.023 19.000 -0.167 0.000 0.815 280 A HN 0.993 nan 8.150 nan 0.000 0.443 281 A N -0.336 122.169 122.820 -0.524 0.000 1.930 281 A HA -0.112 4.208 4.320 0.000 0.000 0.217 281 A C 1.966 179.495 177.584 -0.092 0.000 1.175 281 A CA 2.063 53.888 52.037 -0.352 0.000 0.627 281 A CB -0.370 18.284 19.000 -0.576 0.000 0.815 281 A HN 0.493 nan 8.150 nan 0.000 0.443 282 E N -0.232 119.893 120.200 -0.125 0.000 2.107 282 E HA -0.080 4.270 4.350 0.000 0.000 0.191 282 E C 1.957 178.542 176.600 -0.024 0.000 0.982 282 E CA 1.802 58.164 56.400 -0.062 0.000 0.809 282 E CB -0.635 29.021 29.700 -0.073 0.000 0.756 282 E HN 0.465 nan 8.360 nan 0.000 0.459 283 T N 1.050 115.590 114.554 -0.024 0.000 2.746 283 T HA -0.134 4.216 4.350 0.000 0.000 0.267 283 T C 1.689 176.413 174.700 0.039 0.000 1.039 283 T CA 1.251 63.355 62.100 0.006 0.000 1.142 283 T CB -0.366 68.507 68.868 0.008 0.000 0.866 283 T HN 0.163 nan 8.240 nan 0.000 0.444 284 L N 1.536 122.806 121.223 0.079 0.000 2.017 284 L HA 0.041 4.381 4.340 0.000 0.000 0.208 284 L C 2.598 179.512 176.870 0.073 0.000 1.073 284 L CA 2.005 56.911 54.840 0.111 0.000 0.745 284 L CB -1.058 41.131 42.059 0.217 0.000 0.894 284 L HN 0.212 nan 8.230 nan 0.000 0.432 285 A N -1.106 121.749 122.820 0.059 0.000 1.883 285 A HA -0.249 4.071 4.320 0.000 0.000 0.217 285 A C 2.170 179.767 177.584 0.021 0.000 1.186 285 A CA 1.795 53.853 52.037 0.035 0.000 0.624 285 A CB -0.643 18.368 19.000 0.018 0.000 0.822 285 A HN 0.600 nan 8.150 nan 0.000 0.444 286 Q N -0.328 119.483 119.800 0.017 0.000 2.170 286 Q HA -0.045 4.295 4.340 0.000 0.000 0.203 286 Q C 2.119 178.129 176.000 0.016 0.000 0.976 286 Q CA 1.134 56.944 55.803 0.012 0.000 0.858 286 Q CB -0.522 28.220 28.738 0.007 0.000 0.907 286 Q HN 0.745 nan 8.270 nan 0.000 0.433 287 L N -0.633 120.605 121.223 0.024 0.000 2.093 287 L HA -0.123 4.217 4.340 0.000 0.000 0.208 287 L C 2.334 179.217 176.870 0.023 0.000 1.085 287 L CA 0.582 55.437 54.840 0.025 0.000 0.755 287 L CB -0.412 41.668 42.059 0.035 0.000 0.904 287 L HN 0.009 nan 8.230 nan 0.000 0.435 288 V N -0.156 119.773 119.914 0.025 0.000 2.358 288 V HA -0.278 3.842 4.120 0.000 0.000 0.246 288 V C 2.676 178.777 176.094 0.011 0.000 1.047 288 V CA 1.719 64.031 62.300 0.019 0.000 1.035 288 V CB -0.597 31.239 31.823 0.022 0.000 0.658 288 V HN 0.434 nan 8.190 nan 0.000 0.452 289 R N 0.336 120.842 120.500 0.010 0.000 2.091 289 R HA -0.232 4.108 4.340 0.000 0.000 0.238 289 R C 2.445 178.750 176.300 0.007 0.000 1.136 289 R CA 2.148 58.251 56.100 0.005 0.000 0.959 289 R CB -0.277 30.025 30.300 0.003 0.000 0.856 289 R HN 0.488 nan 8.270 nan 0.000 0.437 290 K N -0.576 119.830 120.400 0.010 0.000 2.032 290 K HA -0.122 4.198 4.320 0.000 0.000 0.209 290 K C 1.679 178.286 176.600 0.012 0.000 1.048 290 K CA 2.044 58.337 56.287 0.011 0.000 0.927 290 K CB -0.054 32.453 32.500 0.012 0.000 0.712 290 K HN 0.173 nan 8.250 nan 0.000 0.441 291 T N 0.956 115.517 114.554 0.011 0.000 2.857 291 T HA -0.086 4.264 4.350 0.000 0.000 0.266 291 T C 1.045 175.749 174.700 0.007 0.000 1.048 291 T CA 0.898 63.004 62.100 0.009 0.000 1.139 291 T CB -0.212 68.660 68.868 0.007 0.000 0.874 291 T HN 0.492 nan 8.240 nan 0.000 0.455 292 S N 1.848 117.551 115.700 0.006 0.000 2.576 292 S HA 0.104 4.574 4.470 0.000 0.000 0.272 292 S C -0.017 174.590 174.600 0.012 0.000 1.352 292 S CA -0.571 57.632 58.200 0.004 0.000 1.021 292 S CB 0.348 63.548 63.200 -0.000 0.000 0.887 292 S HN 0.528 nan 8.310 nan 0.000 0.542 293 N N 1.301 120.011 118.700 0.017 0.000 2.697 293 N HA 0.203 4.943 4.740 0.000 0.000 0.253 293 N C -1.432 174.095 175.510 0.029 0.000 1.604 293 N CA -0.405 52.664 53.050 0.031 0.000 0.772 293 N CB 0.757 39.280 38.487 0.060 0.000 1.267 293 N HN 0.485 nan 8.380 nan 0.000 0.510 294 V N 3.094 123.017 119.914 0.016 0.000 2.485 294 V HA 0.186 4.306 4.120 0.000 0.000 0.287 294 V C 0.438 176.546 176.094 0.024 0.000 1.022 294 V CA 0.426 62.736 62.300 0.017 0.000 1.067 294 V CB 0.408 32.237 31.823 0.010 0.000 0.967 294 V HN 0.394 nan 8.190 nan 0.000 0.479 295 L N 4.380 125.625 121.223 0.036 0.000 2.309 295 L HA 0.617 4.957 4.340 0.000 0.000 0.261 295 L C 0.348 177.255 176.870 0.063 0.000 1.021 295 L CA -1.216 53.644 54.840 0.034 0.000 0.823 295 L CB 1.952 44.026 42.059 0.026 0.000 1.366 295 L HN 0.363 nan 8.230 nan 0.000 0.423 296 R N 0.289 120.831 120.500 0.070 0.000 4.556 296 R HA 0.072 4.412 4.340 0.000 0.000 0.197 296 R C 0.847 177.235 176.300 0.146 0.000 1.791 296 R CA 0.259 56.420 56.100 0.101 0.000 1.526 296 R CB -0.822 29.538 30.300 0.101 0.000 1.410 296 R HN 0.723 nan 8.270 nan 0.000 0.826 297 T N -3.660 110.978 114.554 0.140 0.000 3.081 297 T HA 0.045 4.395 4.350 0.000 0.000 0.250 297 T C 0.777 175.545 174.700 0.114 0.000 1.100 297 T CA 0.353 62.552 62.100 0.165 0.000 1.038 297 T CB -0.066 68.894 68.868 0.153 0.000 0.962 297 T HN 0.329 nan 8.240 nan 0.000 0.516 298 T N -0.884 113.728 114.554 0.097 0.000 2.945 298 T HA 0.606 4.956 4.350 0.000 0.000 0.286 298 T C 1.059 175.775 174.700 0.028 0.000 1.025 298 T CA -1.037 61.097 62.100 0.056 0.000 1.039 298 T CB 1.737 70.664 68.868 0.098 0.000 1.068 298 T HN 0.069 nan 8.240 nan 0.000 0.497 299 I N 0.417 120.984 120.570 -0.005 0.000 2.439 299 I HA -0.001 4.169 4.170 0.000 0.000 0.251 299 I C 0.704 176.832 176.117 0.019 0.000 1.139 299 I CA 0.748 62.042 61.300 -0.010 0.000 1.438 299 I CB -0.010 37.970 38.000 -0.033 0.000 1.085 299 I HN 0.692 nan 8.210 nan 0.000 0.427 300 T N 1.188 115.766 114.554 0.040 0.000 2.913 300 T HA 0.324 4.674 4.350 0.000 0.000 0.297 300 T C 0.349 175.104 174.700 0.092 0.000 1.029 300 T CA -0.023 62.116 62.100 0.066 0.000 1.104 300 T CB 1.041 69.971 68.868 0.102 0.000 0.964 300 T HN 0.421 nan 8.240 nan 0.000 0.532 301 G N 0.887 109.746 108.800 0.098 0.000 2.544 301 G HA2 0.269 4.229 3.960 0.000 0.000 0.242 301 G HA3 0.269 4.229 3.960 0.000 0.000 0.242 301 G C 1.240 176.213 174.900 0.122 0.000 1.247 301 G CA -0.711 44.450 45.100 0.101 0.000 0.840 301 G HN 0.599 nan 8.290 nan 0.000 0.578 302 V N 1.483 121.450 119.914 0.089 0.000 2.358 302 V HA -0.158 3.962 4.120 0.000 0.000 0.246 302 V C 2.851 178.983 176.094 0.064 0.000 1.047 302 V CA 2.260 64.602 62.300 0.069 0.000 1.035 302 V CB -0.537 31.315 31.823 0.049 0.000 0.658 302 V HN 0.891 nan 8.190 nan 0.000 0.452 303 K N -0.665 119.780 120.400 0.075 0.000 2.044 303 K HA -0.277 4.043 4.320 0.000 0.000 0.210 303 K C 2.273 178.924 176.600 0.086 0.000 1.049 303 K CA 2.325 58.654 56.287 0.070 0.000 0.927 303 K CB -0.392 32.154 32.500 0.076 0.000 0.713 303 K HN 0.517 nan 8.250 nan 0.000 0.443 304 Y N 1.248 121.560 120.300 0.021 0.000 2.200 304 Y HA -0.112 4.438 4.550 0.000 0.000 0.290 304 Y C 2.087 178.002 175.900 0.025 0.000 1.137 304 Y CA 1.525 59.638 58.100 0.021 0.000 1.163 304 Y CB -0.050 38.422 38.460 0.021 0.000 0.988 304 Y HN 0.011 nan 8.280 nan 0.000 0.518 305 R N -0.223 120.253 120.500 -0.041 0.000 2.081 305 R HA -0.177 4.163 4.340 0.000 0.000 0.235 305 R C 2.521 178.738 176.300 -0.139 0.000 1.131 305 R CA 1.700 57.737 56.100 -0.105 0.000 0.960 305 R CB -0.315 30.010 30.300 0.042 0.000 0.856 305 R HN 0.310 nan 8.270 nan 0.000 0.436 306 R N 0.838 121.290 120.500 -0.081 0.000 2.073 306 R HA -0.096 4.244 4.340 0.000 0.000 0.229 306 R C 2.360 178.600 176.300 -0.099 0.000 1.120 306 R CA 1.257 57.318 56.100 -0.065 0.000 0.967 306 R CB -0.102 30.183 30.300 -0.026 0.000 0.862 306 R HN 0.082 nan 8.270 nan 0.000 0.436 307 R N 0.156 120.580 120.500 -0.126 0.000 2.091 307 R HA -0.107 4.233 4.340 0.000 0.000 0.238 307 R C 2.015 178.209 176.300 -0.177 0.000 1.136 307 R CA 1.676 57.703 56.100 -0.122 0.000 0.959 307 R CB -0.395 29.852 30.300 -0.090 0.000 0.856 307 R HN 0.209 nan 8.270 nan 0.000 0.437 308 V N 1.135 120.843 119.914 -0.343 0.000 2.667 308 V HA -0.151 3.969 4.120 0.000 0.000 0.252 308 V C 2.146 178.140 176.094 -0.167 0.000 1.065 308 V CA 1.243 63.362 62.300 -0.302 0.000 1.083 308 V CB -0.119 31.400 31.823 -0.507 0.000 0.692 308 V HN 0.390 nan 8.190 nan 0.000 0.468 309 L N -0.541 120.596 121.223 -0.143 0.000 2.046 309 L HA -0.125 4.215 4.340 0.000 0.000 0.208 309 L C 2.124 178.967 176.870 -0.045 0.000 1.077 309 L CA 2.112 56.907 54.840 -0.074 0.000 0.747 309 L CB -0.530 41.497 42.059 -0.054 0.000 0.896 309 L HN 0.225 nan 8.230 nan 0.000 0.432 310 L N -0.181 121.014 121.223 -0.046 0.000 2.056 310 L HA -0.070 4.270 4.340 0.000 0.000 0.207 310 L C 2.700 179.567 176.870 -0.006 0.000 1.078 310 L CA 1.953 56.784 54.840 -0.016 0.000 0.749 310 L CB -1.598 40.451 42.059 -0.017 0.000 0.901 310 L HN 0.335 nan 8.230 nan 0.000 0.433 311 A N 0.204 123.009 122.820 -0.026 0.000 1.877 311 A HA -0.190 4.130 4.320 0.000 0.000 0.216 311 A C 2.198 179.785 177.584 0.006 0.000 1.186 311 A CA 1.970 54.002 52.037 -0.009 0.000 0.620 311 A CB -0.934 18.052 19.000 -0.024 0.000 0.822 311 A HN 0.546 nan 8.150 nan 0.000 0.443 312 I N -1.439 119.121 120.570 -0.016 0.000 2.830 312 I HA -0.094 4.076 4.170 0.000 0.000 0.263 312 I C 2.202 178.323 176.117 0.006 0.000 1.230 312 I CA 1.593 62.885 61.300 -0.013 0.000 1.480 312 I CB -0.434 37.537 38.000 -0.049 0.000 1.095 312 I HN 0.324 nan 8.210 nan 0.000 0.455 313 S N 2.011 117.721 115.700 0.018 0.000 2.368 313 S HA -0.116 4.354 4.470 0.000 0.000 0.224 313 S C 2.175 176.822 174.600 0.079 0.000 1.029 313 S CA 0.710 58.931 58.200 0.035 0.000 0.988 313 S CB -0.524 62.700 63.200 0.040 0.000 0.838 313 S HN 0.538 nan 8.310 nan 0.000 0.462 314 R N 1.333 121.908 120.500 0.125 0.000 2.075 314 R HA 0.060 4.400 4.340 0.000 0.000 0.232 314 R C 2.625 179.063 176.300 0.230 0.000 1.126 314 R CA 1.348 57.599 56.100 0.252 0.000 0.963 314 R CB -0.333 30.081 30.300 0.190 0.000 0.858 314 R HN 0.493 nan 8.270 nan 0.000 0.435 315 K N 1.078 121.552 120.400 0.124 0.000 2.057 315 K HA -0.104 4.216 4.320 0.000 0.000 0.206 315 K C 2.011 178.655 176.600 0.075 0.000 1.050 315 K CA 1.186 57.535 56.287 0.103 0.000 0.935 315 K CB -0.116 32.418 32.500 0.056 0.000 0.715 315 K HN 0.085 nan 8.250 nan 0.000 0.439 316 V N 0.822 120.757 119.914 0.034 0.000 2.427 316 V HA -0.154 3.966 4.120 0.000 0.000 0.248 316 V C 2.072 178.153 176.094 -0.022 0.000 1.051 316 V CA 1.380 63.685 62.300 0.008 0.000 1.048 316 V CB 0.143 31.962 31.823 -0.006 0.000 0.666 316 V HN 0.182 nan 8.190 nan 0.000 0.456 317 V N 0.228 120.089 119.914 -0.088 0.000 2.453 317 V HA -0.185 3.935 4.120 0.000 0.000 0.247 317 V C 2.294 178.202 176.094 -0.310 0.000 1.048 317 V CA 2.316 64.421 62.300 -0.324 0.000 1.049 317 V CB -0.644 30.760 31.823 -0.699 0.000 0.672 317 V HN 0.671 nan 8.190 nan 0.000 0.457 318 D N -0.390 120.019 120.400 0.016 0.000 2.144 318 D HA -0.237 4.403 4.640 0.000 0.000 0.199 318 D C 2.243 178.668 176.300 0.210 0.000 0.984 318 D CA 1.495 55.681 54.000 0.309 0.000 0.834 318 D CB -0.048 41.022 40.800 0.450 0.000 0.955 318 D HN 0.547 nan 8.370 nan 0.000 0.465 319 Q N -0.146 119.726 119.800 0.119 0.000 2.050 319 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 319 Q C 2.210 178.260 176.000 0.083 0.000 0.980 319 Q CA 1.131 56.991 55.803 0.095 0.000 0.840 319 Q CB -0.194 28.581 28.738 0.061 0.000 0.898 319 Q HN 0.366 nan 8.270 nan 0.000 0.424 320 L N -0.327 120.928 121.223 0.054 0.000 2.056 320 L HA -0.167 4.173 4.340 0.000 0.000 0.207 320 L C 2.508 179.424 176.870 0.077 0.000 1.078 320 L CA 1.168 56.035 54.840 0.046 0.000 0.749 320 L CB -0.720 41.354 42.059 0.026 0.000 0.901 320 L HN 0.521 nan 8.230 nan 0.000 0.433 321 W N 1.379 122.604 121.300 -0.125 0.000 2.355 321 W HA -0.184 4.476 4.660 0.000 0.000 0.309 321 W C 2.189 178.715 176.519 0.012 0.000 1.206 321 W CA 1.359 58.656 57.345 -0.080 0.000 1.284 321 W CB 0.082 29.477 29.460 -0.110 0.000 1.145 321 W HN 0.158 nan 8.180 nan 0.000 0.502 322 E N 0.472 120.820 120.200 0.248 0.000 2.338 322 E HA -0.023 4.327 4.350 0.000 0.000 0.197 322 E C 1.147 177.764 176.600 0.028 0.000 1.007 322 E CA 0.743 57.228 56.400 0.141 0.000 0.849 322 E CB -0.563 29.250 29.700 0.187 0.000 0.774 322 E HN 0.130 nan 8.360 nan 0.000 0.506 323 A N 0.000 122.827 122.820 0.011 0.000 2.254 323 A HA 0.000 4.320 4.320 0.000 0.000 0.244 323 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 323 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486