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 1bc1_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALRGTVTDFS GFDGRADAEV LRKAMKGLGT DEDSILNLLT ARSNAQRQQI DATA SEQUENCE AEEFKTLFGR DLVNDMKSEL KGKFEKLIVA LMKPSRLYDA YELKHALKGA DATA SEQUENCE GTDEKVLTEI IASRTPEELR AIKQAYEEEY GSNLEDDVVG DTKGYYQRML DATA SEQUENCE VVLLQANRDP DTAIDDAQVE LDAQALFQAG ELKWGTDEEK FITILGTRSV DATA SEQUENCE SHLRRVFDKY MTISGFQIEE TIDRETKGNL ENLLLAVVKS IRSIPAYLAE DATA SEQUENCE TLYYAMKGAG TDDHTLIRVI VSRSEIDLFN IRKEFRKNFA TSLYSMIKGD DATA SEQUENCE TKGDYKKALL LLCGGEDD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.641 177.584 0.095 0.000 1.274 2 A CA 0.000 52.080 52.037 0.071 0.000 0.836 2 A CB 0.000 19.035 19.000 0.057 0.000 0.831 3 L N 2.036 123.312 121.223 0.088 0.000 2.426 3 L HA 0.518 4.858 4.340 -0.001 0.000 0.271 3 L C 0.447 177.394 176.870 0.128 0.000 1.169 3 L CA 0.735 55.639 54.840 0.106 0.000 0.836 3 L CB 0.013 42.124 42.059 0.086 0.000 1.112 3 L HN 0.432 nan 8.230 nan 0.000 0.465 4 R N 1.388 122.000 120.500 0.187 0.000 2.514 4 R HA 0.526 4.865 4.340 -0.001 0.000 0.296 4 R C -0.133 176.284 176.300 0.196 0.000 1.012 4 R CA -0.429 55.787 56.100 0.194 0.000 0.897 4 R CB 2.003 32.484 30.300 0.302 0.000 1.184 4 R HN 0.839 nan 8.270 nan 0.000 0.440 5 G N -0.045 108.818 108.800 0.105 0.000 2.543 5 G HA2 0.215 4.174 3.960 -0.001 0.000 0.290 5 G HA3 0.215 4.174 3.960 -0.001 0.000 0.290 5 G C 0.821 175.761 174.900 0.068 0.000 1.310 5 G CA -0.064 45.089 45.100 0.088 0.000 1.025 5 G HN 0.549 nan 8.290 nan 0.000 0.502 6 T N -3.637 110.949 114.554 0.052 0.000 2.969 6 T HA 0.234 4.583 4.350 -0.001 0.000 0.250 6 T C 0.507 175.208 174.700 0.002 0.000 1.021 6 T CA 0.032 62.149 62.100 0.029 0.000 1.003 6 T CB 0.236 69.138 68.868 0.056 0.000 1.040 6 T HN 0.219 nan 8.240 nan 0.000 0.492 7 V N 3.341 123.254 119.914 -0.001 0.000 2.427 7 V HA 0.654 4.774 4.120 -0.001 0.000 0.286 7 V C 0.114 176.200 176.094 -0.013 0.000 1.034 7 V CA -0.561 61.731 62.300 -0.012 0.000 0.893 7 V CB 1.312 33.119 31.823 -0.026 0.000 0.982 7 V HN 0.670 nan 8.190 nan 0.000 0.452 8 T N 0.252 114.801 114.554 -0.007 0.000 2.865 8 T HA 0.436 4.786 4.350 -0.001 0.000 0.294 8 T C -0.935 173.765 174.700 0.001 0.000 1.119 8 T CA -0.967 61.128 62.100 -0.007 0.000 1.007 8 T CB 1.563 70.428 68.868 -0.006 0.000 1.225 8 T HN 0.450 nan 8.240 nan 0.000 0.515 9 D N 1.023 121.415 120.400 -0.013 0.000 2.493 9 D HA 0.148 4.788 4.640 -0.001 0.000 0.240 9 D C -0.504 175.830 176.300 0.056 0.000 1.142 9 D CA 0.177 54.164 54.000 -0.020 0.000 0.872 9 D CB 0.167 40.944 40.800 -0.039 0.000 1.173 9 D HN 0.402 nan 8.370 nan 0.000 0.467 10 F N 2.151 122.047 119.950 -0.090 0.000 2.495 10 F HA 0.028 4.554 4.527 -0.001 0.000 0.365 10 F C 1.709 177.538 175.800 0.048 0.000 1.090 10 F CA -0.555 57.442 58.000 -0.006 0.000 1.235 10 F CB 0.709 39.731 39.000 0.036 0.000 1.119 10 F HN 0.255 nan 8.300 nan 0.000 0.562 11 S N 2.966 118.322 115.700 -0.573 0.000 2.357 11 S HA -0.009 4.461 4.470 -0.001 0.000 0.221 11 S C 1.691 176.012 174.600 -0.464 0.000 1.031 11 S CA 0.706 58.649 58.200 -0.428 0.000 0.982 11 S CB -0.875 62.131 63.200 -0.324 0.000 0.853 11 S HN 0.818 nan 8.310 nan 0.000 0.458 12 G N 0.954 109.216 108.800 -0.897 0.000 3.562 12 G HA2 0.345 4.304 3.960 -0.001 0.000 0.279 12 G HA3 0.345 4.304 3.960 -0.001 0.000 0.279 12 G C -0.245 174.630 174.900 -0.041 0.000 1.314 12 G CA -0.759 44.105 45.100 -0.394 0.000 1.189 12 G HN 0.392 nan 8.290 nan 0.000 0.562 13 F N 1.756 121.667 119.950 -0.065 0.000 2.602 13 F HA 0.258 4.784 4.527 -0.001 0.000 0.385 13 F C -0.240 175.649 175.800 0.147 0.000 1.063 13 F CA -0.921 57.241 58.000 0.270 0.000 1.233 13 F CB 0.981 40.116 39.000 0.225 0.000 1.067 13 F HN 0.067 nan 8.300 nan 0.000 0.564 14 D N 5.035 125.154 120.400 -0.468 0.000 2.408 14 D HA 0.243 4.883 4.640 -0.001 0.000 0.261 14 D C 1.119 176.966 176.300 -0.755 0.000 1.190 14 D CA 0.127 53.836 54.000 -0.486 0.000 0.910 14 D CB 1.084 41.788 40.800 -0.160 0.000 1.097 14 D HN 0.722 nan 8.370 nan 0.000 0.522 15 G N 2.877 111.009 108.800 -1.114 0.000 2.513 15 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.219 15 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.219 15 G C 1.497 176.277 174.900 -0.200 0.000 1.160 15 G CA 0.709 45.417 45.100 -0.653 0.000 0.767 15 G HN 0.468 nan 8.290 nan 0.000 0.571 16 R N 0.308 120.715 120.500 -0.155 0.000 2.075 16 R HA 0.088 4.428 4.340 -0.001 0.000 0.232 16 R C 3.018 179.312 176.300 -0.010 0.000 1.126 16 R CA 1.269 57.337 56.100 -0.054 0.000 0.963 16 R CB -0.342 29.918 30.300 -0.067 0.000 0.858 16 R HN 0.325 nan 8.270 nan 0.000 0.435 17 A N 1.280 124.072 122.820 -0.046 0.000 1.883 17 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 17 A C 1.635 179.242 177.584 0.038 0.000 1.186 17 A CA 2.001 54.038 52.037 0.000 0.000 0.624 17 A CB -0.625 18.367 19.000 -0.013 0.000 0.822 17 A HN 0.330 nan 8.150 nan 0.000 0.444 18 D N 0.056 120.468 120.400 0.021 0.000 2.123 18 D HA -0.095 4.544 4.640 -0.001 0.000 0.196 18 D C 2.229 178.607 176.300 0.130 0.000 0.992 18 D CA 1.575 55.618 54.000 0.071 0.000 0.833 18 D CB -0.514 40.351 40.800 0.108 0.000 0.954 18 D HN 0.436 nan 8.370 nan 0.000 0.455 19 A N 1.516 124.445 122.820 0.182 0.000 1.908 19 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 19 A C 1.990 179.821 177.584 0.411 0.000 1.181 19 A CA 1.768 54.019 52.037 0.357 0.000 0.627 19 A CB -0.522 18.723 19.000 0.409 0.000 0.818 19 A HN 0.358 nan 8.150 nan 0.000 0.445 20 E N -0.033 120.352 120.200 0.310 0.000 2.208 20 E HA -0.084 4.266 4.350 -0.001 0.000 0.193 20 E C 1.841 178.519 176.600 0.130 0.000 0.988 20 E CA 1.242 57.801 56.400 0.265 0.000 0.828 20 E CB -0.534 29.301 29.700 0.226 0.000 0.763 20 E HN 0.408 nan 8.360 nan 0.000 0.478 21 V N 1.879 121.860 119.914 0.111 0.000 2.515 21 V HA -0.206 3.914 4.120 -0.001 0.000 0.250 21 V C 2.331 178.459 176.094 0.056 0.000 1.058 21 V CA 1.273 63.612 62.300 0.065 0.000 1.064 21 V CB -0.447 31.405 31.823 0.050 0.000 0.675 21 V HN 0.232 nan 8.190 nan 0.000 0.461 22 L N -1.041 120.235 121.223 0.088 0.000 2.131 22 L HA -0.038 4.301 4.340 -0.001 0.000 0.206 22 L C 2.812 179.728 176.870 0.077 0.000 1.087 22 L CA 1.000 55.874 54.840 0.055 0.000 0.767 22 L CB -0.526 41.541 42.059 0.012 0.000 0.917 22 L HN 0.190 nan 8.230 nan 0.000 0.441 23 R N 0.919 121.485 120.500 0.111 0.000 2.073 23 R HA -0.143 4.196 4.340 -0.001 0.000 0.234 23 R C 2.214 178.462 176.300 -0.088 0.000 1.134 23 R CA 1.456 57.508 56.100 -0.080 0.000 0.952 23 R CB -0.175 29.741 30.300 -0.640 0.000 0.850 23 R HN 0.340 nan 8.270 nan 0.000 0.433 24 K N -0.127 120.243 120.400 -0.049 0.000 2.032 24 K HA -0.111 4.209 4.320 -0.001 0.000 0.209 24 K C 1.990 178.581 176.600 -0.014 0.000 1.048 24 K CA 1.621 57.891 56.287 -0.027 0.000 0.927 24 K CB -0.220 32.279 32.500 -0.000 0.000 0.712 24 K HN 0.146 nan 8.250 nan 0.000 0.441 25 A N 0.466 123.285 122.820 -0.001 0.000 2.125 25 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 25 A C 1.838 179.422 177.584 0.001 0.000 1.156 25 A CA 1.380 53.419 52.037 0.003 0.000 0.671 25 A CB -0.279 18.727 19.000 0.011 0.000 0.794 25 A HN 0.248 nan 8.150 nan 0.000 0.459 26 M N -1.921 117.677 119.600 -0.004 0.000 2.296 26 M HA 0.160 4.639 4.480 -0.001 0.000 0.291 26 M C 0.558 176.852 176.300 -0.010 0.000 1.013 26 M CA -0.023 55.276 55.300 -0.002 0.000 1.089 26 M CB 0.541 33.145 32.600 0.006 0.000 1.677 26 M HN 0.016 nan 8.290 nan 0.000 0.584 27 K N 2.022 122.405 120.400 -0.029 0.000 2.355 27 K HA 0.350 4.669 4.320 -0.001 0.000 0.270 27 K C 0.468 177.056 176.600 -0.020 0.000 1.003 27 K CA 1.120 57.385 56.287 -0.036 0.000 0.957 27 K CB 0.546 33.009 32.500 -0.061 0.000 0.939 27 K HN 0.331 nan 8.250 nan 0.000 0.482 28 G N 1.838 110.629 108.800 -0.016 0.000 2.741 28 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.222 28 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.222 28 G C -0.482 174.414 174.900 -0.006 0.000 1.364 28 G CA -0.543 44.551 45.100 -0.010 0.000 0.866 28 G HN 0.562 nan 8.290 nan 0.000 0.555 29 L N 1.413 122.633 121.223 -0.005 0.000 2.452 29 L HA 0.530 4.869 4.340 -0.001 0.000 0.267 29 L C 1.565 178.433 176.870 -0.004 0.000 1.188 29 L CA 0.900 55.738 54.840 -0.003 0.000 0.821 29 L CB 0.201 42.258 42.059 -0.004 0.000 1.102 29 L HN 2.489 nan 8.230 nan 0.000 0.470 30 G N 1.880 110.679 108.800 -0.003 0.000 2.855 30 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.352 30 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.352 30 G C -0.551 174.348 174.900 -0.000 0.000 1.415 30 G CA -0.445 44.653 45.100 -0.003 0.000 0.871 30 G HN 0.702 nan 8.290 nan 0.000 0.543 31 T N -0.166 114.387 114.554 -0.000 0.000 2.933 31 T HA 0.509 4.858 4.350 -0.001 0.000 0.305 31 T C -0.961 173.739 174.700 0.001 0.000 1.092 31 T CA -0.272 61.832 62.100 0.007 0.000 1.008 31 T CB 2.075 70.958 68.868 0.024 0.000 1.102 31 T HN 0.718 nan 8.240 nan 0.000 0.469 32 D N 1.466 121.870 120.400 0.006 0.000 2.639 32 D HA 0.243 4.882 4.640 -0.001 0.000 0.233 32 D C 1.005 177.313 176.300 0.013 0.000 1.161 32 D CA -0.418 53.581 54.000 -0.001 0.000 1.003 32 D CB 0.434 41.234 40.800 0.001 0.000 1.034 32 D HN 0.476 nan 8.370 nan 0.000 0.514 33 E N 0.283 120.483 120.200 0.000 0.000 2.333 33 E HA -0.179 4.170 4.350 -0.001 0.000 0.200 33 E C 0.893 177.502 176.600 0.014 0.000 1.010 33 E CA 0.974 57.388 56.400 0.024 0.000 0.841 33 E CB 0.237 29.830 29.700 -0.179 0.000 0.757 33 E HN 0.447 nan 8.360 nan 0.000 0.508 34 D N -1.254 119.130 120.400 -0.026 0.000 2.162 34 D HA -0.012 4.628 4.640 -0.001 0.000 0.203 34 D C 1.718 178.028 176.300 0.018 0.000 0.967 34 D CA 0.790 54.780 54.000 -0.017 0.000 0.840 34 D CB 0.136 40.915 40.800 -0.035 0.000 0.972 34 D HN -0.038 nan 8.370 nan 0.000 0.482 35 S N -0.504 115.207 115.700 0.019 0.000 2.387 35 S HA -0.034 4.436 4.470 -0.001 0.000 0.226 35 S C 1.937 176.553 174.600 0.026 0.000 1.026 35 S CA 0.409 58.618 58.200 0.016 0.000 0.972 35 S CB -0.029 63.178 63.200 0.012 0.000 0.814 35 S HN 0.239 nan 8.310 nan 0.000 0.477 36 I N 1.474 122.077 120.570 0.054 0.000 2.133 36 I HA -0.179 3.990 4.170 -0.001 0.000 0.238 36 I C 2.370 178.529 176.117 0.071 0.000 1.074 36 I CA 1.077 62.410 61.300 0.056 0.000 1.342 36 I CB -0.414 37.643 38.000 0.096 0.000 1.053 36 I HN 0.272 nan 8.210 nan 0.000 0.404 37 L N 0.831 122.161 121.223 0.178 0.000 2.043 37 L HA -0.277 4.063 4.340 -0.001 0.000 0.212 37 L C 2.281 179.194 176.870 0.072 0.000 1.075 37 L CA 1.897 56.856 54.840 0.200 0.000 0.752 37 L CB -0.474 41.771 42.059 0.310 0.000 0.891 37 L HN 0.347 nan 8.230 nan 0.000 0.432 38 N N -0.064 118.659 118.700 0.039 0.000 2.270 38 N HA -0.149 4.590 4.740 -0.001 0.000 0.181 38 N C 1.825 177.312 175.510 -0.038 0.000 1.016 38 N CA 1.463 54.511 53.050 -0.002 0.000 0.870 38 N CB -0.080 38.403 38.487 -0.007 0.000 0.979 38 N HN 0.429 nan 8.380 nan 0.000 0.431 39 L N 0.588 121.790 121.223 -0.035 0.000 2.102 39 L HA 0.087 4.426 4.340 -0.001 0.000 0.202 39 L C 2.043 178.869 176.870 -0.072 0.000 1.076 39 L CA 0.644 55.444 54.840 -0.067 0.000 0.761 39 L CB -0.142 41.895 42.059 -0.037 0.000 0.921 39 L HN 0.010 nan 8.230 nan 0.000 0.444 40 L N -0.403 120.789 121.223 -0.052 0.000 2.131 40 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 40 L C 2.303 179.127 176.870 -0.076 0.000 1.092 40 L CA 1.656 56.455 54.840 -0.068 0.000 0.759 40 L CB -0.868 41.142 42.059 -0.082 0.000 0.903 40 L HN 0.492 nan 8.230 nan 0.000 0.435 41 T N -3.922 110.596 114.554 -0.060 0.000 3.129 41 T HA 0.190 4.539 4.350 -0.001 0.000 0.251 41 T C 1.219 175.883 174.700 -0.061 0.000 1.117 41 T CA 0.509 62.575 62.100 -0.056 0.000 1.034 41 T CB 0.235 69.083 68.868 -0.033 0.000 0.968 41 T HN 0.248 nan 8.240 nan 0.000 0.526 42 A N 1.046 123.813 122.820 -0.088 0.000 2.465 42 A HA 0.461 4.780 4.320 -0.001 0.000 0.255 42 A C 0.628 178.135 177.584 -0.130 0.000 1.274 42 A CA -0.672 51.297 52.037 -0.112 0.000 0.920 42 A CB 0.204 19.095 19.000 -0.182 0.000 1.033 42 A HN 0.260 nan 8.150 nan 0.000 0.516 43 R N 0.360 120.795 120.500 -0.108 0.000 2.744 43 R HA 0.463 4.802 4.340 -0.001 0.000 0.279 43 R C -0.185 176.044 176.300 -0.117 0.000 0.977 43 R CA -0.117 55.912 56.100 -0.118 0.000 0.906 43 R CB 1.646 31.860 30.300 -0.144 0.000 1.197 43 R HN 0.366 nan 8.270 nan 0.000 0.463 44 S N 0.380 115.997 115.700 -0.139 0.000 2.608 44 S HA 0.036 4.505 4.470 -0.001 0.000 0.261 44 S C 1.051 175.571 174.600 -0.133 0.000 1.314 44 S CA -0.554 57.576 58.200 -0.116 0.000 0.992 44 S CB 0.989 64.125 63.200 -0.106 0.000 0.935 44 S HN 0.695 nan 8.310 nan 0.000 0.564 45 N N 0.946 119.584 118.700 -0.103 0.000 2.166 45 N HA -0.161 4.578 4.740 -0.001 0.000 0.186 45 N C 1.789 177.244 175.510 -0.092 0.000 1.019 45 N CA 1.475 54.466 53.050 -0.097 0.000 0.856 45 N CB -0.695 37.744 38.487 -0.080 0.000 0.993 45 N HN 0.789 nan 8.380 nan 0.000 0.426 46 A N 0.748 123.512 122.820 -0.094 0.000 1.930 46 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 46 A C 2.168 179.682 177.584 -0.117 0.000 1.175 46 A CA 1.058 53.047 52.037 -0.080 0.000 0.627 46 A CB -0.458 18.502 19.000 -0.067 0.000 0.815 46 A HN 0.447 nan 8.150 nan 0.000 0.443 47 Q N -0.735 118.918 119.800 -0.244 0.000 2.123 47 Q HA -0.082 4.258 4.340 -0.001 0.000 0.199 47 Q C 2.241 178.140 176.000 -0.169 0.000 0.966 47 Q CA 1.050 56.572 55.803 -0.468 0.000 0.845 47 Q CB -0.121 28.016 28.738 -1.001 0.000 0.907 47 Q HN 0.601 nan 8.270 nan 0.000 0.439 48 R N 0.228 120.655 120.500 -0.121 0.000 2.152 48 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 48 R C 2.076 178.372 176.300 -0.007 0.000 1.117 48 R CA 0.925 56.996 56.100 -0.049 0.000 0.981 48 R CB 0.028 30.278 30.300 -0.083 0.000 0.870 48 R HN 0.282 nan 8.270 nan 0.000 0.451 49 Q N 0.479 120.274 119.800 -0.009 0.000 2.137 49 Q HA -0.085 4.254 4.340 -0.001 0.000 0.198 49 Q C 1.942 177.982 176.000 0.066 0.000 0.960 49 Q CA 1.231 57.043 55.803 0.015 0.000 0.847 49 Q CB -0.031 28.707 28.738 0.000 0.000 0.915 49 Q HN 0.505 nan 8.270 nan 0.000 0.448 50 Q N 0.186 120.054 119.800 0.112 0.000 2.123 50 Q HA 0.003 4.342 4.340 -0.001 0.000 0.199 50 Q C 2.224 178.351 176.000 0.212 0.000 0.966 50 Q CA 0.715 56.627 55.803 0.182 0.000 0.845 50 Q CB -0.013 28.904 28.738 0.300 0.000 0.907 50 Q HN 0.334 nan 8.270 nan 0.000 0.439 51 I N 0.922 121.651 120.570 0.264 0.000 2.226 51 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 51 I C 2.415 178.636 176.117 0.174 0.000 1.100 51 I CA 0.980 62.421 61.300 0.235 0.000 1.374 51 I CB -0.357 37.777 38.000 0.224 0.000 1.057 51 I HN 0.157 nan 8.210 nan 0.000 0.413 52 A N 1.042 123.928 122.820 0.111 0.000 1.933 52 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 52 A C 2.249 179.927 177.584 0.157 0.000 1.175 52 A CA 1.960 54.049 52.037 0.087 0.000 0.628 52 A CB -0.633 18.381 19.000 0.023 0.000 0.814 52 A HN 0.666 nan 8.150 nan 0.000 0.444 53 E N -1.169 119.109 120.200 0.130 0.000 2.230 53 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 53 E C 1.472 178.143 176.600 0.118 0.000 0.987 53 E CA 0.770 57.239 56.400 0.114 0.000 0.841 53 E CB -0.235 29.510 29.700 0.076 0.000 0.783 53 E HN 0.388 nan 8.360 nan 0.000 0.481 54 E N 0.847 121.126 120.200 0.132 0.000 2.077 54 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 54 E C 1.688 178.356 176.600 0.113 0.000 0.989 54 E CA 0.813 57.266 56.400 0.088 0.000 0.800 54 E CB -0.474 29.279 29.700 0.087 0.000 0.746 54 E HN 0.380 nan 8.360 nan 0.000 0.452 55 F N 1.727 121.733 119.950 0.093 0.000 2.161 55 F HA -0.208 4.319 4.527 -0.001 0.000 0.300 55 F C 2.317 178.235 175.800 0.196 0.000 1.089 55 F CA 1.666 59.804 58.000 0.231 0.000 1.282 55 F CB 0.123 39.251 39.000 0.212 0.000 1.010 55 F HN -0.074 nan 8.300 nan 0.000 0.485 56 K N -0.600 119.955 120.400 0.258 0.000 2.116 56 K HA -0.128 4.191 4.320 -0.001 0.000 0.203 56 K C 2.161 178.752 176.600 -0.015 0.000 1.052 56 K CA 1.539 57.904 56.287 0.130 0.000 0.952 56 K CB -0.313 32.277 32.500 0.150 0.000 0.729 56 K HN 0.398 nan 8.250 nan 0.000 0.446 57 T N -0.855 113.673 114.554 -0.043 0.000 3.055 57 T HA 0.001 4.350 4.350 -0.001 0.000 0.265 57 T C 1.784 176.354 174.700 -0.217 0.000 1.111 57 T CA 0.502 62.544 62.100 -0.096 0.000 1.118 57 T CB 0.032 68.860 68.868 -0.068 0.000 0.909 57 T HN 0.114 nan 8.240 nan 0.000 0.501 58 L N -1.374 119.614 121.223 -0.391 0.000 2.200 58 L HA 0.309 4.648 4.340 -0.001 0.000 0.200 58 L C 1.682 178.020 176.870 -0.887 0.000 1.072 58 L CA 0.938 55.324 54.840 -0.757 0.000 0.787 58 L CB -0.050 41.278 42.059 -1.220 0.000 0.957 58 L HN 0.272 nan 8.230 nan 0.000 0.459 59 F N -0.844 118.939 119.950 -0.278 0.000 2.704 59 F HA 0.362 4.889 4.527 -0.001 0.000 0.304 59 F C 1.589 177.268 175.800 -0.201 0.000 1.094 59 F CA 0.263 58.084 58.000 -0.298 0.000 1.275 59 F CB -0.253 38.422 39.000 -0.543 0.000 1.073 59 F HN 0.088 nan 8.300 nan 0.000 0.586 60 G N 1.623 110.402 108.800 -0.035 0.000 2.225 60 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.267 60 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.267 60 G C 0.169 175.103 174.900 0.056 0.000 1.024 60 G CA -0.053 45.053 45.100 0.009 0.000 0.784 60 G HN 0.407 nan 8.290 nan 0.000 0.507 61 R N -0.270 120.283 120.500 0.089 0.000 2.740 61 R HA 0.465 4.805 4.340 -0.001 0.000 0.282 61 R C -1.093 175.430 176.300 0.370 0.000 0.969 61 R CA -1.002 55.215 56.100 0.194 0.000 0.918 61 R CB 1.543 31.962 30.300 0.199 0.000 1.175 61 R HN 0.186 nan 8.270 nan 0.000 0.464 62 D N 2.704 123.273 120.400 0.282 0.000 2.313 62 D HA 0.009 4.649 4.640 -0.001 0.000 0.239 62 D C 0.827 177.218 176.300 0.152 0.000 1.142 62 D CA -0.262 53.865 54.000 0.213 0.000 0.847 62 D CB 1.411 42.273 40.800 0.103 0.000 1.082 62 D HN 0.258 nan 8.370 nan 0.000 0.480 63 L N 5.371 126.594 121.223 -0.001 0.000 1.990 63 L HA -0.220 4.119 4.340 -0.001 0.000 0.213 63 L C 2.163 178.878 176.870 -0.258 0.000 1.072 63 L CA 1.791 56.351 54.840 -0.467 0.000 0.755 63 L CB -0.619 41.101 42.059 -0.565 0.000 0.889 63 L HN 0.410 nan 8.230 nan 0.000 0.432 64 V N -0.120 119.706 119.914 -0.146 0.000 2.332 64 V HA -0.316 3.803 4.120 -0.001 0.000 0.248 64 V C 2.293 178.340 176.094 -0.078 0.000 1.055 64 V CA 2.123 64.354 62.300 -0.115 0.000 1.038 64 V CB -0.935 30.835 31.823 -0.087 0.000 0.651 64 V HN 0.526 nan 8.190 nan 0.000 0.450 65 N N -0.156 118.522 118.700 -0.037 0.000 2.244 65 N HA -0.150 4.589 4.740 -0.001 0.000 0.183 65 N C 1.530 177.036 175.510 -0.008 0.000 1.016 65 N CA 1.275 54.320 53.050 -0.008 0.000 0.866 65 N CB -0.165 38.335 38.487 0.023 0.000 0.980 65 N HN 0.441 nan 8.380 nan 0.000 0.430 66 D N 0.038 120.431 120.400 -0.012 0.000 2.084 66 D HA -0.068 4.572 4.640 -0.001 0.000 0.196 66 D C 1.890 178.168 176.300 -0.036 0.000 0.985 66 D CA 0.970 54.969 54.000 -0.002 0.000 0.826 66 D CB -0.121 40.695 40.800 0.026 0.000 0.978 66 D HN 0.281 nan 8.370 nan 0.000 0.456 67 M N 0.357 119.906 119.600 -0.084 0.000 2.149 67 M HA -0.151 4.328 4.480 -0.001 0.000 0.261 67 M C 2.053 178.319 176.300 -0.056 0.000 1.064 67 M CA 1.207 56.458 55.300 -0.082 0.000 1.102 67 M CB -0.187 32.333 32.600 -0.133 0.000 1.369 67 M HN -0.076 nan 8.290 nan 0.000 0.408 68 K N 0.322 120.689 120.400 -0.055 0.000 2.103 68 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 68 K C 2.163 178.752 176.600 -0.017 0.000 1.048 68 K CA 1.958 58.222 56.287 -0.038 0.000 0.930 68 K CB -0.244 32.238 32.500 -0.030 0.000 0.716 68 K HN 0.439 nan 8.250 nan 0.000 0.444 69 S N 0.455 116.149 115.700 -0.010 0.000 2.446 69 S HA -0.003 4.466 4.470 -0.001 0.000 0.225 69 S C 1.664 176.266 174.600 0.005 0.000 1.016 69 S CA 0.398 58.598 58.200 0.001 0.000 0.943 69 S CB 0.120 63.324 63.200 0.007 0.000 0.786 69 S HN 0.197 nan 8.310 nan 0.000 0.508 70 E N 1.361 121.563 120.200 0.003 0.000 2.075 70 E HA 0.234 4.583 4.350 -0.001 0.000 0.190 70 E C 0.712 177.333 176.600 0.034 0.000 0.969 70 E CA 0.284 56.693 56.400 0.015 0.000 0.815 70 E CB -0.163 29.544 29.700 0.012 0.000 0.776 70 E HN 0.524 nan 8.360 nan 0.000 0.457 71 L N 1.048 122.296 121.223 0.041 0.000 2.456 71 L HA 0.275 4.615 4.340 -0.001 0.000 0.257 71 L C 0.119 177.026 176.870 0.062 0.000 1.162 71 L CA -0.240 54.657 54.840 0.095 0.000 0.808 71 L CB 0.415 42.533 42.059 0.097 0.000 1.136 71 L HN -0.217 nan 8.230 nan 0.000 0.466 72 K N -0.400 120.057 120.400 0.095 0.000 2.480 72 K HA 0.715 5.034 4.320 -0.001 0.000 0.258 72 K C -0.064 176.562 176.600 0.043 0.000 0.990 72 K CA 0.015 56.328 56.287 0.044 0.000 0.857 72 K CB 1.884 34.400 32.500 0.026 0.000 1.384 72 K HN 0.769 nan 8.250 nan 0.000 0.446 73 G N 1.275 110.068 108.800 -0.011 0.000 2.601 73 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.261 73 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.261 73 G C 0.264 175.094 174.900 -0.117 0.000 1.289 73 G CA 0.435 45.500 45.100 -0.058 0.000 0.920 73 G HN 0.595 nan 8.290 nan 0.000 0.571 74 K N -0.663 119.583 120.400 -0.258 0.000 2.209 74 K HA 0.042 4.362 4.320 -0.001 0.000 0.204 74 K C 2.215 178.604 176.600 -0.350 0.000 1.048 74 K CA 1.830 57.805 56.287 -0.519 0.000 0.940 74 K CB -0.150 31.613 32.500 -1.227 0.000 0.729 74 K HN 0.382 nan 8.250 nan 0.000 0.451 75 F N 2.395 122.201 119.950 -0.239 0.000 2.134 75 F HA -0.175 4.352 4.527 -0.001 0.000 0.299 75 F C 2.257 178.037 175.800 -0.033 0.000 1.097 75 F CA 1.477 59.471 58.000 -0.011 0.000 1.264 75 F CB -0.140 38.871 39.000 0.020 0.000 1.001 75 F HN 0.056 nan 8.300 nan 0.000 0.479 76 E N 0.687 120.823 120.200 -0.107 0.000 2.031 76 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 76 E C 2.231 178.710 176.600 -0.202 0.000 0.994 76 E CA 1.470 57.753 56.400 -0.195 0.000 0.800 76 E CB -0.170 29.488 29.700 -0.068 0.000 0.752 76 E HN 0.417 nan 8.360 nan 0.000 0.447 77 K N 0.352 120.664 120.400 -0.147 0.000 2.113 77 K HA -0.206 4.113 4.320 -0.001 0.000 0.208 77 K C 2.315 178.855 176.600 -0.099 0.000 1.047 77 K CA 1.168 57.385 56.287 -0.118 0.000 0.928 77 K CB -0.275 32.146 32.500 -0.131 0.000 0.716 77 K HN 0.164 nan 8.250 nan 0.000 0.446 78 L N 1.068 122.226 121.223 -0.108 0.000 2.044 78 L HA -0.100 4.240 4.340 -0.001 0.000 0.205 78 L C 1.990 178.757 176.870 -0.172 0.000 1.075 78 L CA 1.373 56.178 54.840 -0.058 0.000 0.747 78 L CB -0.237 41.870 42.059 0.080 0.000 0.903 78 L HN 0.030 nan 8.230 nan 0.000 0.435 79 I N -0.678 119.700 120.570 -0.320 0.000 2.361 79 I HA -0.198 3.972 4.170 -0.001 0.000 0.251 79 I C 2.522 178.492 176.117 -0.245 0.000 1.133 79 I CA 1.024 62.116 61.300 -0.345 0.000 1.413 79 I CB -1.028 36.644 38.000 -0.546 0.000 1.073 79 I HN 0.134 nan 8.210 nan 0.000 0.424 80 V N 1.136 120.924 119.914 -0.209 0.000 2.515 80 V HA -0.167 3.953 4.120 -0.001 0.000 0.250 80 V C 2.696 178.692 176.094 -0.162 0.000 1.058 80 V CA 1.526 63.727 62.300 -0.165 0.000 1.064 80 V CB -0.771 30.977 31.823 -0.125 0.000 0.675 80 V HN 0.435 nan 8.190 nan 0.000 0.461 81 A N -0.544 122.193 122.820 -0.139 0.000 1.968 81 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 81 A C 2.043 179.423 177.584 -0.341 0.000 1.169 81 A CA 1.062 52.999 52.037 -0.168 0.000 0.638 81 A CB -0.325 18.630 19.000 -0.075 0.000 0.812 81 A HN 0.381 nan 8.150 nan 0.000 0.446 82 L N -0.779 120.289 121.223 -0.258 0.000 2.217 82 L HA -0.040 4.300 4.340 -0.001 0.000 0.211 82 L C 2.272 179.019 176.870 -0.205 0.000 1.107 82 L CA 1.352 56.048 54.840 -0.239 0.000 0.783 82 L CB -1.029 40.917 42.059 -0.188 0.000 0.919 82 L HN 0.348 nan 8.230 nan 0.000 0.442 83 M N -0.781 118.706 119.600 -0.188 0.000 2.419 83 M HA -0.031 4.448 4.480 -0.001 0.000 0.264 83 M C 0.771 176.988 176.300 -0.138 0.000 1.082 83 M CA 0.476 55.685 55.300 -0.152 0.000 1.119 83 M CB -0.590 31.922 32.600 -0.147 0.000 1.398 83 M HN 0.013 nan 8.290 nan 0.000 0.453 84 K N 1.785 122.087 120.400 -0.164 0.000 2.451 84 K HA 0.129 4.448 4.320 -0.001 0.000 0.280 84 K C -2.297 174.262 176.600 -0.069 0.000 1.020 84 K CA -1.228 54.989 56.287 -0.117 0.000 1.008 84 K CB -0.215 32.242 32.500 -0.072 0.000 0.917 84 K HN 0.028 nan 8.250 nan 0.000 0.478 85 P HA -0.004 nan 4.420 nan 0.000 0.267 85 P C 0.385 177.702 177.300 0.029 0.000 1.200 85 P CA 0.204 63.298 63.100 -0.010 0.000 0.772 85 P CB 0.597 32.296 31.700 -0.001 0.000 0.855 86 S N 2.494 118.206 115.700 0.020 0.000 2.368 86 S HA -0.200 4.270 4.470 -0.001 0.000 0.225 86 S C 1.523 176.185 174.600 0.104 0.000 1.030 86 S CA 1.585 59.819 58.200 0.055 0.000 0.999 86 S CB -0.606 62.610 63.200 0.028 0.000 0.844 86 S HN 0.581 nan 8.310 nan 0.000 0.459 87 R N 0.943 121.488 120.500 0.074 0.000 2.377 87 R HA 0.184 4.524 4.340 -0.001 0.000 0.207 87 R C 1.388 177.750 176.300 0.102 0.000 1.075 87 R CA 0.909 57.057 56.100 0.080 0.000 1.035 87 R CB -0.393 29.938 30.300 0.053 0.000 0.857 87 R HN 0.340 nan 8.270 nan 0.000 0.475 88 L N -2.015 119.282 121.223 0.124 0.000 2.803 88 L HA 0.222 4.561 4.340 -0.001 0.000 0.246 88 L C 1.443 178.456 176.870 0.238 0.000 1.100 88 L CA -0.156 54.771 54.840 0.145 0.000 0.919 88 L CB -0.041 42.065 42.059 0.079 0.000 1.285 88 L HN 0.024 nan 8.230 nan 0.000 0.522 89 Y N 1.291 121.654 120.300 0.106 0.000 2.114 89 Y HA -0.351 4.198 4.550 -0.001 0.000 0.282 89 Y C 2.099 178.147 175.900 0.247 0.000 1.165 89 Y CA 2.175 60.368 58.100 0.155 0.000 1.148 89 Y CB -0.094 38.420 38.460 0.089 0.000 0.972 89 Y HN 0.247 nan 8.280 nan 0.000 0.504 90 D N -0.410 120.080 120.400 0.150 0.000 2.144 90 D HA -0.147 4.492 4.640 -0.001 0.000 0.199 90 D C 2.278 178.646 176.300 0.113 0.000 0.984 90 D CA 1.362 55.401 54.000 0.066 0.000 0.834 90 D CB -0.585 40.287 40.800 0.120 0.000 0.955 90 D HN 0.457 nan 8.370 nan 0.000 0.465 91 A N 0.278 123.232 122.820 0.225 0.000 1.877 91 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 91 A C 2.204 180.025 177.584 0.395 0.000 1.186 91 A CA 1.371 53.639 52.037 0.385 0.000 0.620 91 A CB -1.136 18.118 19.000 0.423 0.000 0.822 91 A HN 0.356 nan 8.150 nan 0.000 0.443 92 Y N 0.702 121.125 120.300 0.206 0.000 2.165 92 Y HA -0.210 4.339 4.550 -0.001 0.000 0.286 92 Y C 2.241 178.142 175.900 0.002 0.000 1.155 92 Y CA 2.251 60.444 58.100 0.155 0.000 1.164 92 Y CB -0.075 38.417 38.460 0.053 0.000 0.978 92 Y HN 0.308 nan 8.280 nan 0.000 0.513 93 E N -0.239 119.827 120.200 -0.223 0.000 2.152 93 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 93 E C 2.132 178.652 176.600 -0.133 0.000 0.983 93 E CA 0.640 56.856 56.400 -0.306 0.000 0.818 93 E CB -0.263 29.252 29.700 -0.309 0.000 0.758 93 E HN 0.400 nan 8.360 nan 0.000 0.467 94 L N 1.007 122.216 121.223 -0.023 0.000 2.072 94 L HA -0.113 4.226 4.340 -0.001 0.000 0.205 94 L C 2.320 179.221 176.870 0.052 0.000 1.079 94 L CA 1.496 56.356 54.840 0.033 0.000 0.752 94 L CB -0.834 41.279 42.059 0.089 0.000 0.906 94 L HN 0.017 nan 8.230 nan 0.000 0.436 95 K N -1.270 119.162 120.400 0.053 0.000 2.147 95 K HA -0.186 4.134 4.320 -0.001 0.000 0.205 95 K C 1.987 178.454 176.600 -0.221 0.000 1.049 95 K CA 1.359 57.564 56.287 -0.137 0.000 0.936 95 K CB -0.082 31.984 32.500 -0.724 0.000 0.722 95 K HN 0.324 nan 8.250 nan 0.000 0.446 96 H N -1.212 117.671 119.070 -0.311 0.000 2.529 96 H HA 0.215 4.771 4.556 -0.001 0.000 0.277 96 H C 1.399 176.644 175.328 -0.138 0.000 0.999 96 H CA 1.032 56.924 56.048 -0.260 0.000 1.256 96 H CB 0.340 29.881 29.762 -0.369 0.000 1.402 96 H HN 0.346 nan 8.280 nan 0.000 0.566 97 A N -0.175 122.635 122.820 -0.017 0.000 1.997 97 A HA 0.099 4.418 4.320 -0.001 0.000 0.212 97 A C 1.958 179.528 177.584 -0.023 0.000 1.178 97 A CA 0.220 52.249 52.037 -0.013 0.000 0.698 97 A CB -0.246 18.743 19.000 -0.018 0.000 0.842 97 A HN 0.336 nan 8.150 nan 0.000 0.458 98 L N -0.511 120.692 121.223 -0.033 0.000 2.478 98 L HA 0.028 4.367 4.340 -0.001 0.000 0.223 98 L C 0.379 177.217 176.870 -0.053 0.000 1.140 98 L CA 0.332 55.155 54.840 -0.027 0.000 0.842 98 L CB -0.029 42.029 42.059 -0.001 0.000 0.953 98 L HN 0.019 nan 8.230 nan 0.000 0.452 99 K N 1.252 121.593 120.400 -0.098 0.000 2.146 99 K HA 0.043 4.362 4.320 -0.001 0.000 0.220 99 K C 1.069 177.628 176.600 -0.068 0.000 1.227 99 K CA -0.357 55.859 56.287 -0.118 0.000 1.185 99 K CB -0.609 31.777 32.500 -0.190 0.000 1.333 99 K HN 0.074 nan 8.250 nan 0.000 0.242 100 G N 0.797 109.570 108.800 -0.045 0.000 3.229 100 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.214 100 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.214 100 G C 1.261 176.147 174.900 -0.024 0.000 1.256 100 G CA 0.518 45.602 45.100 -0.026 0.000 1.042 100 G HN 0.490 nan 8.290 nan 0.000 0.497 101 A N -0.199 122.602 122.820 -0.031 0.000 2.019 101 A HA 0.375 4.695 4.320 -0.001 0.000 0.219 101 A C 1.603 179.176 177.584 -0.019 0.000 1.164 101 A CA 1.279 53.301 52.037 -0.025 0.000 0.644 101 A CB 0.128 19.110 19.000 -0.029 0.000 0.805 101 A HN 0.918 nan 8.150 nan 0.000 0.449 102 G N -0.408 108.381 108.800 -0.019 0.000 2.770 102 G HA2 0.451 4.410 3.960 -0.001 0.000 0.298 102 G HA3 0.451 4.410 3.960 -0.001 0.000 0.298 102 G C -0.528 174.366 174.900 -0.011 0.000 1.534 102 G CA -0.210 44.882 45.100 -0.014 0.000 1.046 102 G HN 0.035 nan 8.290 nan 0.000 0.548 103 T N 0.960 115.511 114.554 -0.006 0.000 2.916 103 T HA 0.180 4.529 4.350 -0.001 0.000 0.303 103 T C -0.208 174.497 174.700 0.007 0.000 1.025 103 T CA 0.382 62.484 62.100 0.004 0.000 1.142 103 T CB 1.597 70.478 68.868 0.021 0.000 0.947 103 T HN 0.393 nan 8.240 nan 0.000 0.544 104 D N 1.891 122.297 120.400 0.010 0.000 2.500 104 D HA 0.232 4.872 4.640 -0.001 0.000 0.219 104 D C 0.981 177.296 176.300 0.025 0.000 1.137 104 D CA -0.351 53.654 54.000 0.008 0.000 0.946 104 D CB 0.562 41.363 40.800 0.001 0.000 1.022 104 D HN 0.476 nan 8.370 nan 0.000 0.518 105 E N 1.825 122.045 120.200 0.033 0.000 2.118 105 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 105 E C 1.706 178.359 176.600 0.088 0.000 0.992 105 E CA 0.886 57.340 56.400 0.090 0.000 0.804 105 E CB 0.205 29.880 29.700 -0.041 0.000 0.741 105 E HN 0.348 nan 8.360 nan 0.000 0.458 106 K N 0.625 121.042 120.400 0.028 0.000 2.020 106 K HA -0.209 4.110 4.320 -0.001 0.000 0.212 106 K C 1.994 178.622 176.600 0.046 0.000 1.050 106 K CA 1.747 58.054 56.287 0.033 0.000 0.929 106 K CB -0.262 32.241 32.500 0.005 0.000 0.714 106 K HN 0.057 nan 8.250 nan 0.000 0.443 107 V N 1.981 121.898 119.914 0.006 0.000 2.343 107 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 107 V C 2.488 178.596 176.094 0.024 0.000 1.051 107 V CA 1.610 63.898 62.300 -0.019 0.000 1.036 107 V CB -0.374 31.398 31.823 -0.085 0.000 0.654 107 V HN 0.316 nan 8.190 nan 0.000 0.451 108 L N -0.332 120.920 121.223 0.048 0.000 1.989 108 L HA -0.199 4.141 4.340 -0.001 0.000 0.211 108 L C 2.680 179.592 176.870 0.071 0.000 1.071 108 L CA 2.203 57.074 54.840 0.051 0.000 0.749 108 L CB -1.068 41.038 42.059 0.079 0.000 0.890 108 L HN 0.348 nan 8.230 nan 0.000 0.431 109 T N -1.147 113.491 114.554 0.140 0.000 2.720 109 T HA -0.253 4.097 4.350 -0.001 0.000 0.268 109 T C 1.758 176.536 174.700 0.130 0.000 1.037 109 T CA 1.579 63.769 62.100 0.150 0.000 1.144 109 T CB -0.179 68.812 68.868 0.205 0.000 0.864 109 T HN 0.378 nan 8.240 nan 0.000 0.444 110 E N 0.461 120.756 120.200 0.157 0.000 2.051 110 E HA -0.106 4.244 4.350 -0.001 0.000 0.192 110 E C 2.169 178.880 176.600 0.184 0.000 0.991 110 E CA 1.023 57.561 56.400 0.229 0.000 0.799 110 E CB -0.163 29.633 29.700 0.160 0.000 0.748 110 E HN 0.487 nan 8.360 nan 0.000 0.449 111 I N 0.846 121.478 120.570 0.104 0.000 2.233 111 I HA -0.235 3.935 4.170 -0.001 0.000 0.243 111 I C 2.410 178.565 176.117 0.063 0.000 1.093 111 I CA 0.772 62.122 61.300 0.083 0.000 1.380 111 I CB -0.125 37.903 38.000 0.047 0.000 1.067 111 I HN 0.166 nan 8.210 nan 0.000 0.413 112 I N 0.776 121.366 120.570 0.034 0.000 2.361 112 I HA -0.254 3.916 4.170 -0.001 0.000 0.251 112 I C 2.646 178.765 176.117 0.003 0.000 1.133 112 I CA 1.277 62.579 61.300 0.004 0.000 1.413 112 I CB -0.506 37.474 38.000 -0.034 0.000 1.073 112 I HN 0.193 nan 8.210 nan 0.000 0.424 113 A N 0.612 123.435 122.820 0.005 0.000 1.975 113 A HA -0.103 4.216 4.320 -0.001 0.000 0.215 113 A C 2.401 179.963 177.584 -0.035 0.000 1.170 113 A CA 1.467 53.478 52.037 -0.043 0.000 0.656 113 A CB -0.413 18.517 19.000 -0.116 0.000 0.821 113 A HN 0.486 nan 8.150 nan 0.000 0.449 114 S N -1.010 114.718 115.700 0.046 0.000 2.503 114 S HA 0.182 4.652 4.470 -0.001 0.000 0.217 114 S C 0.738 175.397 174.600 0.099 0.000 0.999 114 S CA -0.369 57.898 58.200 0.111 0.000 0.914 114 S CB 0.037 63.404 63.200 0.279 0.000 0.782 114 S HN 0.288 nan 8.310 nan 0.000 0.520 115 R N 3.462 124.008 120.500 0.076 0.000 2.410 115 R HA 0.435 4.774 4.340 -0.001 0.000 0.288 115 R C 0.631 176.961 176.300 0.049 0.000 1.051 115 R CA -0.358 55.783 56.100 0.068 0.000 1.021 115 R CB 0.210 30.547 30.300 0.063 0.000 1.032 115 R HN 0.507 nan 8.270 nan 0.000 0.481 116 T N -0.684 113.900 114.554 0.050 0.000 2.828 116 T HA 0.202 4.551 4.350 -0.001 0.000 0.290 116 T C -1.649 173.070 174.700 0.030 0.000 1.019 116 T CA -1.482 60.641 62.100 0.039 0.000 1.031 116 T CB 0.819 69.711 68.868 0.041 0.000 1.001 116 T HN 0.212 nan 8.240 nan 0.000 0.531 117 P HA -0.068 nan 4.420 nan 0.000 0.215 117 P C 1.323 178.635 177.300 0.020 0.000 1.153 117 P CA 1.048 64.157 63.100 0.016 0.000 0.853 117 P CB 0.020 31.727 31.700 0.011 0.000 0.788 118 E N -0.152 120.063 120.200 0.024 0.000 2.085 118 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 118 E C 1.939 178.559 176.600 0.033 0.000 0.994 118 E CA 1.318 57.733 56.400 0.026 0.000 0.801 118 E CB -0.686 29.030 29.700 0.028 0.000 0.743 118 E HN 0.441 nan 8.360 nan 0.000 0.453 119 E N -0.297 119.927 120.200 0.039 0.000 2.107 119 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 119 E C 1.745 178.372 176.600 0.045 0.000 0.982 119 E CA 0.346 56.775 56.400 0.048 0.000 0.809 119 E CB 0.018 29.752 29.700 0.057 0.000 0.756 119 E HN 0.100 nan 8.360 nan 0.000 0.459 120 L N 1.227 122.470 121.223 0.034 0.000 2.046 120 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 120 L C 2.231 179.114 176.870 0.021 0.000 1.077 120 L CA 1.627 56.480 54.840 0.022 0.000 0.747 120 L CB -0.902 41.162 42.059 0.008 0.000 0.896 120 L HN 0.113 nan 8.230 nan 0.000 0.432 121 R N -0.671 119.843 120.500 0.022 0.000 2.073 121 R HA -0.108 4.232 4.340 -0.001 0.000 0.234 121 R C 2.206 178.527 176.300 0.035 0.000 1.134 121 R CA 1.380 57.493 56.100 0.023 0.000 0.952 121 R CB -0.539 29.773 30.300 0.020 0.000 0.850 121 R HN 0.337 nan 8.270 nan 0.000 0.433 122 A N 1.548 124.393 122.820 0.042 0.000 1.902 122 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 122 A C 2.214 179.840 177.584 0.070 0.000 1.181 122 A CA 1.208 53.276 52.037 0.052 0.000 0.623 122 A CB -0.500 18.531 19.000 0.052 0.000 0.818 122 A HN 0.177 nan 8.150 nan 0.000 0.443 123 I N -0.593 120.022 120.570 0.074 0.000 2.286 123 I HA -0.263 3.907 4.170 -0.001 0.000 0.248 123 I C 2.420 178.608 176.117 0.119 0.000 1.115 123 I CA 1.481 62.842 61.300 0.103 0.000 1.392 123 I CB -0.258 37.794 38.000 0.087 0.000 1.065 123 I HN 0.289 nan 8.210 nan 0.000 0.418 124 K N 0.102 120.543 120.400 0.068 0.000 2.148 124 K HA -0.187 4.133 4.320 -0.001 0.000 0.204 124 K C 2.203 178.869 176.600 0.110 0.000 1.050 124 K CA 0.932 57.251 56.287 0.053 0.000 0.942 124 K CB -0.104 32.400 32.500 0.006 0.000 0.724 124 K HN 0.308 nan 8.250 nan 0.000 0.446 125 Q N 0.590 120.445 119.800 0.091 0.000 1.942 125 Q HA -0.146 4.193 4.340 -0.001 0.000 0.203 125 Q C 2.232 178.294 176.000 0.103 0.000 0.987 125 Q CA 1.891 57.743 55.803 0.083 0.000 0.844 125 Q CB -0.336 28.437 28.738 0.058 0.000 0.911 125 Q HN 0.293 nan 8.270 nan 0.000 0.423 126 A N 0.129 123.011 122.820 0.102 0.000 1.917 126 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 126 A C 2.012 179.657 177.584 0.101 0.000 1.182 126 A CA 1.885 53.970 52.037 0.080 0.000 0.633 126 A CB -1.242 17.811 19.000 0.087 0.000 0.819 126 A HN 0.582 nan 8.150 nan 0.000 0.448 127 Y N 0.313 120.661 120.300 0.080 0.000 2.151 127 Y HA -0.240 4.309 4.550 -0.001 0.000 0.284 127 Y C 2.386 178.372 175.900 0.143 0.000 1.166 127 Y CA 2.384 60.594 58.100 0.182 0.000 1.163 127 Y CB -0.201 38.375 38.460 0.193 0.000 0.974 127 Y HN 0.481 nan 8.280 nan 0.000 0.511 128 E N -0.224 120.176 120.200 0.334 0.000 2.107 128 E HA -0.190 4.160 4.350 -0.001 0.000 0.191 128 E C 1.964 178.599 176.600 0.059 0.000 0.982 128 E CA 1.130 57.659 56.400 0.215 0.000 0.809 128 E CB -0.013 29.791 29.700 0.174 0.000 0.756 128 E HN 0.663 nan 8.360 nan 0.000 0.459 129 E N 0.023 120.231 120.200 0.014 0.000 2.152 129 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 129 E C 1.839 178.362 176.600 -0.128 0.000 0.983 129 E CA 0.659 57.035 56.400 -0.038 0.000 0.818 129 E CB 0.206 29.889 29.700 -0.028 0.000 0.758 129 E HN 0.153 nan 8.360 nan 0.000 0.467 130 E N -0.397 119.640 120.200 -0.272 0.000 2.166 130 E HA -0.036 4.313 4.350 -0.001 0.000 0.192 130 E C 1.017 177.233 176.600 -0.641 0.000 0.967 130 E CA 0.779 56.855 56.400 -0.540 0.000 0.840 130 E CB 0.217 29.393 29.700 -0.873 0.000 0.795 130 E HN 0.360 nan 8.360 nan 0.000 0.470 131 Y N -0.279 119.918 120.300 -0.172 0.000 2.481 131 Y HA 0.351 4.901 4.550 -0.001 0.000 0.247 131 Y C 1.330 177.168 175.900 -0.102 0.000 1.151 131 Y CA -0.028 57.949 58.100 -0.205 0.000 1.238 131 Y CB 0.512 38.684 38.460 -0.481 0.000 1.179 131 Y HN 0.031 nan 8.280 nan 0.000 0.524 132 G N 0.966 109.792 108.800 0.043 0.000 2.341 132 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.292 132 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.292 132 G C 0.108 175.071 174.900 0.106 0.000 1.021 132 G CA 0.886 46.023 45.100 0.063 0.000 0.905 132 G HN 0.305 nan 8.290 nan 0.000 0.508 133 S N -0.811 114.997 115.700 0.180 0.000 2.564 133 S HA 0.584 5.053 4.470 -0.001 0.000 0.274 133 S C -0.420 174.387 174.600 0.345 0.000 1.124 133 S CA -0.748 57.599 58.200 0.245 0.000 0.869 133 S CB 1.431 64.812 63.200 0.301 0.000 1.105 133 S HN 0.546 nan 8.310 nan 0.000 0.472 134 N N 2.711 121.535 118.700 0.208 0.000 2.426 134 N HA 0.131 4.870 4.740 -0.001 0.000 0.275 134 N C 0.863 176.357 175.510 -0.026 0.000 1.019 134 N CA -0.457 52.659 53.050 0.111 0.000 0.941 134 N CB 1.222 39.737 38.487 0.047 0.000 1.123 134 N HN 0.531 nan 8.380 nan 0.000 0.486 135 L N 4.608 125.665 121.223 -0.277 0.000 2.013 135 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 135 L C 2.199 178.888 176.870 -0.302 0.000 1.073 135 L CA 1.946 56.407 54.840 -0.632 0.000 0.753 135 L CB -0.838 40.818 42.059 -0.671 0.000 0.890 135 L HN 0.784 nan 8.230 nan 0.000 0.432 136 E N -0.793 119.301 120.200 -0.178 0.000 2.038 136 E HA -0.281 4.069 4.350 -0.001 0.000 0.195 136 E C 1.814 178.358 176.600 -0.092 0.000 1.000 136 E CA 1.691 58.019 56.400 -0.120 0.000 0.803 136 E CB -0.077 29.575 29.700 -0.081 0.000 0.750 136 E HN 0.549 nan 8.360 nan 0.000 0.448 137 D N 0.752 121.115 120.400 -0.062 0.000 2.133 137 D HA -0.189 4.451 4.640 -0.001 0.000 0.192 137 D C 1.627 177.907 176.300 -0.034 0.000 1.001 137 D CA 1.399 55.379 54.000 -0.034 0.000 0.844 137 D CB -0.358 40.439 40.800 -0.004 0.000 0.944 137 D HN 0.243 nan 8.370 nan 0.000 0.447 138 D N -0.285 120.092 120.400 -0.038 0.000 2.117 138 D HA -0.094 4.545 4.640 -0.001 0.000 0.197 138 D C 2.298 178.568 176.300 -0.050 0.000 0.987 138 D CA 0.446 54.431 54.000 -0.024 0.000 0.829 138 D CB -0.250 40.555 40.800 0.008 0.000 0.961 138 D HN 0.080 nan 8.370 nan 0.000 0.460 139 V N 0.960 120.820 119.914 -0.090 0.000 2.261 139 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 139 V C 2.722 178.774 176.094 -0.070 0.000 1.047 139 V CA 1.100 63.346 62.300 -0.091 0.000 1.015 139 V CB -0.458 31.287 31.823 -0.131 0.000 0.642 139 V HN 0.040 nan 8.190 nan 0.000 0.446 140 V N 0.869 120.740 119.914 -0.071 0.000 2.469 140 V HA -0.221 3.898 4.120 -0.001 0.000 0.251 140 V C 2.539 178.611 176.094 -0.038 0.000 1.064 140 V CA 2.119 64.385 62.300 -0.058 0.000 1.066 140 V CB -1.350 30.440 31.823 -0.054 0.000 0.667 140 V HN 0.644 nan 8.190 nan 0.000 0.461 141 G N -0.968 107.813 108.800 -0.031 0.000 2.422 141 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.218 141 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.218 141 G C 1.224 176.116 174.900 -0.013 0.000 1.140 141 G CA 0.876 45.964 45.100 -0.020 0.000 0.775 141 G HN 0.536 nan 8.290 nan 0.000 0.545 142 D N -0.307 120.086 120.400 -0.011 0.000 2.366 142 D HA 0.051 4.690 4.640 -0.001 0.000 0.205 142 D C 1.182 177.498 176.300 0.027 0.000 1.022 142 D CA 0.727 54.729 54.000 0.004 0.000 0.868 142 D CB 0.606 41.408 40.800 0.003 0.000 0.953 142 D HN 0.418 nan 8.370 nan 0.000 0.514 143 T N -0.875 113.695 114.554 0.027 0.000 2.940 143 T HA 0.667 5.016 4.350 -0.001 0.000 0.288 143 T C -0.318 174.409 174.700 0.044 0.000 1.033 143 T CA -0.785 61.362 62.100 0.079 0.000 1.033 143 T CB 2.699 71.617 68.868 0.082 0.000 1.079 143 T HN -0.223 nan 8.240 nan 0.000 0.496 144 K N 0.087 120.534 120.400 0.078 0.000 2.466 144 K HA 0.832 5.151 4.320 -0.001 0.000 0.260 144 K C 0.541 177.163 176.600 0.036 0.000 1.011 144 K CA -0.593 55.709 56.287 0.025 0.000 0.871 144 K CB 1.104 33.608 32.500 0.007 0.000 1.404 144 K HN 1.161 nan 8.250 nan 0.000 0.450 145 G N 0.109 108.885 108.800 -0.040 0.000 2.601 145 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.252 145 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.252 145 G C 0.118 174.953 174.900 -0.107 0.000 1.294 145 G CA 0.393 45.439 45.100 -0.089 0.000 0.912 145 G HN 0.581 nan 8.290 nan 0.000 0.574 146 Y N -0.502 119.819 120.300 0.036 0.000 2.497 146 Y HA 0.064 4.613 4.550 -0.001 0.000 0.292 146 Y C 2.505 178.443 175.900 0.063 0.000 1.137 146 Y CA 1.966 60.084 58.100 0.030 0.000 1.285 146 Y CB -0.429 38.040 38.460 0.014 0.000 0.991 146 Y HN 0.586 nan 8.280 nan 0.000 0.556 147 Y N 1.163 121.516 120.300 0.087 0.000 2.109 147 Y HA -0.296 4.253 4.550 -0.001 0.000 0.285 147 Y C 2.615 178.525 175.900 0.017 0.000 1.131 147 Y CA 2.138 60.261 58.100 0.039 0.000 1.121 147 Y CB -0.875 37.592 38.460 0.011 0.000 0.987 147 Y HN 0.199 nan 8.280 nan 0.000 0.495 148 Q N 0.158 119.910 119.800 -0.080 0.000 2.112 148 Q HA -0.308 4.031 4.340 -0.001 0.000 0.206 148 Q C 2.310 178.220 176.000 -0.150 0.000 0.987 148 Q CA 2.193 57.887 55.803 -0.182 0.000 0.858 148 Q CB -0.197 28.496 28.738 -0.075 0.000 0.905 148 Q HN 0.420 nan 8.270 nan 0.000 0.420 149 R N -0.330 120.126 120.500 -0.075 0.000 2.081 149 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 149 R C 2.237 178.521 176.300 -0.026 0.000 1.131 149 R CA 1.782 57.859 56.100 -0.039 0.000 0.960 149 R CB -0.297 30.009 30.300 0.009 0.000 0.856 149 R HN 0.319 nan 8.270 nan 0.000 0.436 150 M N 0.053 119.644 119.600 -0.016 0.000 2.117 150 M HA -0.084 4.395 4.480 -0.001 0.000 0.262 150 M C 1.612 177.860 176.300 -0.087 0.000 1.065 150 M CA 1.676 56.964 55.300 -0.020 0.000 1.114 150 M CB -0.205 32.400 32.600 0.009 0.000 1.361 150 M HN 0.147 nan 8.290 nan 0.000 0.408 151 L N -1.327 119.782 121.223 -0.189 0.000 2.046 151 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 151 L C 2.246 179.037 176.870 -0.131 0.000 1.077 151 L CA 0.907 55.625 54.840 -0.203 0.000 0.747 151 L CB -0.790 41.066 42.059 -0.338 0.000 0.896 151 L HN 0.136 nan 8.230 nan 0.000 0.432 152 V N -0.950 118.893 119.914 -0.117 0.000 2.515 152 V HA -0.218 3.901 4.120 -0.001 0.000 0.250 152 V C 2.349 178.409 176.094 -0.056 0.000 1.058 152 V CA 1.196 63.446 62.300 -0.083 0.000 1.064 152 V CB 0.011 31.790 31.823 -0.074 0.000 0.675 152 V HN 0.199 nan 8.190 nan 0.000 0.461 153 V N -0.580 119.308 119.914 -0.043 0.000 2.358 153 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 153 V C 2.323 178.402 176.094 -0.025 0.000 1.047 153 V CA 1.462 63.749 62.300 -0.022 0.000 1.035 153 V CB -0.386 31.435 31.823 -0.003 0.000 0.658 153 V HN 0.373 nan 8.190 nan 0.000 0.452 154 L N -0.740 120.462 121.223 -0.035 0.000 2.056 154 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 154 L C 2.203 179.053 176.870 -0.034 0.000 1.078 154 L CA 1.659 56.481 54.840 -0.031 0.000 0.749 154 L CB -1.061 40.974 42.059 -0.040 0.000 0.901 154 L HN 0.240 nan 8.230 nan 0.000 0.433 155 L N -0.819 120.374 121.223 -0.050 0.000 2.261 155 L HA -0.219 4.121 4.340 -0.001 0.000 0.216 155 L C 2.437 179.285 176.870 -0.037 0.000 1.114 155 L CA 0.625 55.434 54.840 -0.052 0.000 0.777 155 L CB -0.387 41.628 42.059 -0.075 0.000 0.910 155 L HN 0.367 nan 8.230 nan 0.000 0.440 156 Q N -0.010 119.772 119.800 -0.030 0.000 2.291 156 Q HA -0.037 4.302 4.340 -0.001 0.000 0.205 156 Q C 1.452 177.443 176.000 -0.014 0.000 0.970 156 Q CA 0.850 56.641 55.803 -0.021 0.000 0.876 156 Q CB -0.308 28.419 28.738 -0.018 0.000 0.935 156 Q HN 0.444 nan 8.270 nan 0.000 0.455 157 A N 1.558 124.371 122.820 -0.012 0.000 2.745 157 A HA -0.201 4.118 4.320 -0.001 0.000 0.296 157 A C 0.333 177.915 177.584 -0.004 0.000 1.500 157 A CA 0.842 52.876 52.037 -0.005 0.000 0.766 157 A CB -2.046 16.954 19.000 -0.001 0.000 1.030 157 A HN 0.408 nan 8.150 nan 0.000 0.489 158 N N -0.454 118.243 118.700 -0.006 0.000 2.389 158 N HA 0.081 4.820 4.740 -0.001 0.000 0.260 158 N C 0.325 175.829 175.510 -0.009 0.000 1.191 158 N CA -0.203 52.843 53.050 -0.008 0.000 0.885 158 N CB 0.344 38.825 38.487 -0.009 0.000 1.162 158 N HN 0.695 nan 8.380 nan 0.000 0.512 159 R N 1.099 121.595 120.500 -0.007 0.000 2.623 159 R HA -0.012 4.327 4.340 -0.001 0.000 0.271 159 R C -0.398 175.893 176.300 -0.015 0.000 1.043 159 R CA -0.021 56.074 56.100 -0.009 0.000 1.083 159 R CB 0.482 30.781 30.300 -0.001 0.000 0.974 159 R HN 0.069 nan 8.270 nan 0.000 0.436 160 D N 4.282 124.666 120.400 -0.027 0.000 2.419 160 D HA 0.053 4.692 4.640 -0.001 0.000 0.236 160 D C -2.070 174.214 176.300 -0.027 0.000 1.165 160 D CA -0.839 53.139 54.000 -0.037 0.000 0.882 160 D CB 0.368 41.128 40.800 -0.067 0.000 1.201 160 D HN 0.331 nan 8.370 nan 0.000 0.443 161 P HA 0.143 nan 4.420 nan 0.000 0.274 161 P C -0.685 176.607 177.300 -0.015 0.000 1.256 161 P CA -0.365 62.726 63.100 -0.014 0.000 0.795 161 P CB 0.560 32.252 31.700 -0.013 0.000 1.038 162 D N 0.561 120.959 120.400 -0.005 0.000 2.380 162 D HA 0.246 4.885 4.640 -0.001 0.000 0.230 162 D C 0.038 176.337 176.300 -0.001 0.000 1.154 162 D CA 0.367 54.367 54.000 -0.000 0.000 0.859 162 D CB 0.386 41.190 40.800 0.006 0.000 1.045 162 D HN 0.227 nan 8.370 nan 0.000 0.495 163 T N 0.009 114.561 114.554 -0.003 0.000 2.804 163 T HA 0.618 4.968 4.350 -0.001 0.000 0.272 163 T C 0.128 174.830 174.700 0.004 0.000 0.986 163 T CA -0.792 61.306 62.100 -0.003 0.000 0.999 163 T CB 1.124 69.985 68.868 -0.012 0.000 1.307 163 T HN 0.303 nan 8.240 nan 0.000 0.586 164 A N 0.854 123.676 122.820 0.004 0.000 2.520 164 A HA 0.413 4.732 4.320 -0.001 0.000 0.245 164 A C -0.036 177.560 177.584 0.019 0.000 1.072 164 A CA -0.229 51.813 52.037 0.009 0.000 0.761 164 A CB -0.799 18.205 19.000 0.006 0.000 1.004 164 A HN 0.539 nan 8.150 nan 0.000 0.499 165 I N 2.081 122.668 120.570 0.028 0.000 2.648 165 I HA 0.070 4.239 4.170 -0.001 0.000 0.284 165 I C 0.499 176.645 176.117 0.048 0.000 1.153 165 I CA 0.116 61.449 61.300 0.056 0.000 1.426 165 I CB 0.652 38.675 38.000 0.037 0.000 1.381 165 I HN 0.604 nan 8.210 nan 0.000 0.571 166 D N 5.067 125.513 120.400 0.076 0.000 2.454 166 D HA 0.166 4.805 4.640 -0.001 0.000 0.225 166 D C 0.652 176.991 176.300 0.064 0.000 1.081 166 D CA -0.283 53.749 54.000 0.053 0.000 0.864 166 D CB 0.604 41.427 40.800 0.038 0.000 1.040 166 D HN 0.353 nan 8.370 nan 0.000 0.517 167 D N 2.870 123.290 120.400 0.034 0.000 2.149 167 D HA -0.224 4.415 4.640 -0.001 0.000 0.194 167 D C 1.801 178.117 176.300 0.027 0.000 1.001 167 D CA 1.518 55.530 54.000 0.020 0.000 0.849 167 D CB -0.066 40.739 40.800 0.007 0.000 0.939 167 D HN 0.568 nan 8.370 nan 0.000 0.449 168 A N 0.801 123.639 122.820 0.029 0.000 1.908 168 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 168 A C 2.148 179.760 177.584 0.047 0.000 1.181 168 A CA 1.398 53.453 52.037 0.030 0.000 0.627 168 A CB -0.424 18.589 19.000 0.023 0.000 0.818 168 A HN 0.076 nan 8.150 nan 0.000 0.445 169 Q N -0.327 119.515 119.800 0.070 0.000 2.119 169 Q HA -0.086 4.253 4.340 -0.001 0.000 0.201 169 Q C 2.307 178.422 176.000 0.191 0.000 0.972 169 Q CA 1.565 57.439 55.803 0.119 0.000 0.847 169 Q CB -0.641 28.168 28.738 0.118 0.000 0.903 169 Q HN 0.492 nan 8.270 nan 0.000 0.433 170 V N 0.960 120.952 119.914 0.130 0.000 2.427 170 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 170 V C 2.041 178.131 176.094 -0.007 0.000 1.051 170 V CA 1.730 64.011 62.300 -0.032 0.000 1.048 170 V CB -0.428 31.330 31.823 -0.109 0.000 0.666 170 V HN 0.375 nan 8.190 nan 0.000 0.456 171 E N -0.125 120.087 120.200 0.020 0.000 2.106 171 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 171 E C 2.293 178.921 176.600 0.047 0.000 0.984 171 E CA 0.940 57.355 56.400 0.026 0.000 0.806 171 E CB -0.121 29.593 29.700 0.023 0.000 0.750 171 E HN 0.464 nan 8.360 nan 0.000 0.458 172 L N 1.245 122.500 121.223 0.054 0.000 2.017 172 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 172 L C 1.889 178.796 176.870 0.062 0.000 1.073 172 L CA 1.304 56.178 54.840 0.056 0.000 0.745 172 L CB -0.242 41.848 42.059 0.051 0.000 0.894 172 L HN 0.140 nan 8.230 nan 0.000 0.432 173 D N -0.372 120.071 120.400 0.072 0.000 2.149 173 D HA -0.105 4.534 4.640 -0.001 0.000 0.201 173 D C 2.125 178.456 176.300 0.052 0.000 0.972 173 D CA 1.275 55.311 54.000 0.060 0.000 0.835 173 D CB 0.076 40.945 40.800 0.115 0.000 0.966 173 D HN 0.328 nan 8.370 nan 0.000 0.476 174 A N 0.777 123.643 122.820 0.077 0.000 1.873 174 A HA -0.218 4.102 4.320 -0.001 0.000 0.215 174 A C 2.172 179.897 177.584 0.235 0.000 1.186 174 A CA 1.756 53.893 52.037 0.166 0.000 0.616 174 A CB -0.610 18.467 19.000 0.129 0.000 0.823 174 A HN 0.140 nan 8.150 nan 0.000 0.442 175 Q N -0.023 119.878 119.800 0.168 0.000 2.124 175 Q HA -0.012 4.327 4.340 -0.001 0.000 0.202 175 Q C 1.958 178.088 176.000 0.217 0.000 0.977 175 Q CA 2.067 58.004 55.803 0.223 0.000 0.850 175 Q CB -0.579 28.248 28.738 0.149 0.000 0.901 175 Q HN 0.545 nan 8.270 nan 0.000 0.429 176 A N 0.149 123.039 122.820 0.117 0.000 1.873 176 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 176 A C 2.093 179.679 177.584 0.004 0.000 1.186 176 A CA 1.406 53.473 52.037 0.049 0.000 0.616 176 A CB -0.756 18.247 19.000 0.005 0.000 0.823 176 A HN 0.453 nan 8.150 nan 0.000 0.442 177 L N -1.948 119.248 121.223 -0.045 0.000 2.083 177 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 177 L C 2.479 179.406 176.870 0.095 0.000 1.083 177 L CA 1.192 55.869 54.840 -0.272 0.000 0.752 177 L CB -0.549 41.233 42.059 -0.462 0.000 0.899 177 L HN 0.444 nan 8.230 nan 0.000 0.433 178 F N 1.287 121.352 119.950 0.191 0.000 2.069 178 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 178 F C 2.595 178.491 175.800 0.160 0.000 1.113 178 F CA 1.703 59.880 58.000 0.295 0.000 1.214 178 F CB -0.528 38.600 39.000 0.213 0.000 0.978 178 F HN 0.109 nan 8.300 nan 0.000 0.474 179 Q N -0.489 119.345 119.800 0.056 0.000 2.172 179 Q HA -0.043 4.296 4.340 -0.001 0.000 0.200 179 Q C 2.246 178.245 176.000 -0.003 0.000 0.964 179 Q CA 1.165 56.927 55.803 -0.069 0.000 0.855 179 Q CB -0.423 28.304 28.738 -0.017 0.000 0.918 179 Q HN 0.459 nan 8.270 nan 0.000 0.444 180 A N 0.401 123.247 122.820 0.044 0.000 2.168 180 A HA 0.089 4.409 4.320 -0.001 0.000 0.215 180 A C 1.587 179.304 177.584 0.222 0.000 1.152 180 A CA 1.267 53.358 52.037 0.091 0.000 0.716 180 A CB -0.161 18.856 19.000 0.028 0.000 0.794 180 A HN 0.425 nan 8.150 nan 0.000 0.465 181 G N -1.324 107.621 108.800 0.242 0.000 2.446 181 G HA2 0.175 4.134 3.960 -0.001 0.000 0.202 181 G HA3 0.175 4.134 3.960 -0.001 0.000 0.202 181 G C 1.003 175.967 174.900 0.107 0.000 1.842 181 G CA 0.442 45.696 45.100 0.256 0.000 0.703 181 G HN 0.175 nan 8.290 nan 0.000 0.731 182 E N 0.805 121.079 120.200 0.123 0.000 2.097 182 E HA -0.061 4.288 4.350 -0.001 0.000 0.196 182 E C 2.333 178.895 176.600 -0.064 0.000 1.000 182 E CA 0.750 57.173 56.400 0.039 0.000 0.804 182 E CB -0.207 29.595 29.700 0.169 0.000 0.740 182 E HN 0.352 nan 8.360 nan 0.000 0.454 183 L N 0.368 121.464 121.223 -0.212 0.000 2.612 183 L HA 0.096 4.435 4.340 -0.001 0.000 0.230 183 L C 1.123 177.951 176.870 -0.070 0.000 1.140 183 L CA 0.165 54.873 54.840 -0.220 0.000 0.896 183 L CB 0.008 41.812 42.059 -0.425 0.000 1.065 183 L HN -0.119 nan 8.230 nan 0.000 0.447 184 K N 0.042 120.441 120.400 -0.003 0.000 2.259 184 K HA 0.125 4.444 4.320 -0.001 0.000 0.252 184 K C -1.390 175.296 176.600 0.143 0.000 0.936 184 K CA -0.832 55.493 56.287 0.063 0.000 0.810 184 K CB 1.704 34.232 32.500 0.046 0.000 1.143 184 K HN -0.117 nan 8.250 nan 0.000 0.427 185 W N 4.822 126.105 121.300 -0.027 0.000 2.546 185 W HA 0.346 5.005 4.660 -0.001 0.000 0.323 185 W C 0.248 176.755 176.519 -0.021 0.000 1.272 185 W CA 1.083 58.414 57.345 -0.023 0.000 1.404 185 W CB -0.636 28.814 29.460 -0.018 0.000 1.411 185 W HN 0.900 nan 8.180 nan 0.000 0.480 186 G N 3.443 112.154 108.800 -0.147 0.000 2.548 186 G HA2 0.015 3.974 3.960 -0.001 0.000 0.208 186 G HA3 0.015 3.974 3.960 -0.001 0.000 0.208 186 G C -0.804 174.021 174.900 -0.124 0.000 1.308 186 G CA -0.434 44.512 45.100 -0.257 0.000 0.924 186 G HN 0.666 nan 8.290 nan 0.000 0.540 187 T N 0.142 114.612 114.554 -0.141 0.000 2.912 187 T HA 0.548 4.898 4.350 -0.001 0.000 0.299 187 T C -1.353 173.288 174.700 -0.098 0.000 1.052 187 T CA -0.209 61.828 62.100 -0.106 0.000 0.996 187 T CB 2.081 70.833 68.868 -0.193 0.000 1.070 187 T HN 0.735 nan 8.240 nan 0.000 0.465 188 D N 1.586 121.980 120.400 -0.010 0.000 2.518 188 D HA 0.270 4.910 4.640 -0.001 0.000 0.230 188 D C 0.776 177.082 176.300 0.010 0.000 1.138 188 D CA -0.482 53.514 54.000 -0.008 0.000 0.964 188 D CB 0.712 41.539 40.800 0.044 0.000 1.011 188 D HN 0.437 nan 8.370 nan 0.000 0.517 189 E N 1.205 121.260 120.200 -0.242 0.000 2.204 189 E HA -0.180 4.170 4.350 -0.001 0.000 0.195 189 E C 1.546 178.032 176.600 -0.191 0.000 0.990 189 E CA 0.772 56.956 56.400 -0.359 0.000 0.821 189 E CB 0.098 29.238 29.700 -0.934 0.000 0.750 189 E HN 0.635 nan 8.360 nan 0.000 0.477 190 E N 1.027 121.140 120.200 -0.144 0.000 2.118 190 E HA -0.276 4.074 4.350 -0.001 0.000 0.195 190 E C 1.773 178.412 176.600 0.066 0.000 0.992 190 E CA 1.257 57.692 56.400 0.058 0.000 0.804 190 E CB 0.082 29.852 29.700 0.118 0.000 0.741 190 E HN -0.026 nan 8.360 nan 0.000 0.458 191 K N -0.360 120.076 120.400 0.060 0.000 2.103 191 K HA -0.054 4.266 4.320 -0.001 0.000 0.204 191 K C 1.615 178.216 176.600 0.002 0.000 1.052 191 K CA 1.173 57.473 56.287 0.022 0.000 0.945 191 K CB -0.307 32.186 32.500 -0.011 0.000 0.722 191 K HN 0.131 nan 8.250 nan 0.000 0.443 192 F N 0.549 120.467 119.950 -0.053 0.000 2.102 192 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 192 F C 1.884 177.670 175.800 -0.023 0.000 1.105 192 F CA 1.293 59.264 58.000 -0.048 0.000 1.239 192 F CB -0.195 38.753 39.000 -0.086 0.000 0.991 192 F HN -0.043 nan 8.300 nan 0.000 0.474 193 I N -0.877 119.797 120.570 0.173 0.000 2.226 193 I HA -0.317 3.852 4.170 -0.001 0.000 0.245 193 I C 2.260 178.421 176.117 0.073 0.000 1.100 193 I CA 1.607 62.974 61.300 0.111 0.000 1.374 193 I CB -0.867 37.200 38.000 0.112 0.000 1.057 193 I HN 0.118 nan 8.210 nan 0.000 0.413 194 T N 1.179 115.767 114.554 0.057 0.000 2.674 194 T HA -0.110 4.239 4.350 -0.001 0.000 0.265 194 T C 1.927 176.639 174.700 0.020 0.000 1.039 194 T CA 1.445 63.564 62.100 0.031 0.000 1.150 194 T CB -0.234 68.646 68.868 0.020 0.000 0.864 194 T HN 0.211 nan 8.240 nan 0.000 0.427 195 I N 0.528 121.104 120.570 0.010 0.000 2.163 195 I HA -0.121 4.049 4.170 -0.001 0.000 0.240 195 I C 2.114 178.254 176.117 0.040 0.000 1.081 195 I CA 0.846 62.150 61.300 0.007 0.000 1.353 195 I CB -0.278 37.700 38.000 -0.036 0.000 1.054 195 I HN 0.149 nan 8.210 nan 0.000 0.407 196 L N 0.560 121.823 121.223 0.067 0.000 2.141 196 L HA -0.080 4.259 4.340 -0.001 0.000 0.209 196 L C 2.411 179.328 176.870 0.078 0.000 1.094 196 L CA 1.873 56.781 54.840 0.113 0.000 0.763 196 L CB -1.770 40.380 42.059 0.152 0.000 0.908 196 L HN 0.258 nan 8.230 nan 0.000 0.437 197 G N -2.464 106.369 108.800 0.055 0.000 2.777 197 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.211 197 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.211 197 G C 1.415 176.326 174.900 0.018 0.000 1.149 197 G CA 1.023 46.143 45.100 0.034 0.000 0.785 197 G HN 0.457 nan 8.290 nan 0.000 0.536 198 T N -3.164 111.398 114.554 0.013 0.000 2.969 198 T HA 0.312 4.661 4.350 -0.001 0.000 0.258 198 T C 0.943 175.632 174.700 -0.019 0.000 0.962 198 T CA -0.493 61.605 62.100 -0.004 0.000 0.903 198 T CB 0.558 69.421 68.868 -0.010 0.000 1.177 198 T HN -0.063 nan 8.240 nan 0.000 0.511 199 R N 3.252 123.744 120.500 -0.013 0.000 2.641 199 R HA 0.464 4.803 4.340 -0.001 0.000 0.269 199 R C 0.827 177.118 176.300 -0.014 0.000 1.074 199 R CA 0.099 56.177 56.100 -0.037 0.000 1.133 199 R CB 0.664 30.986 30.300 0.037 0.000 1.029 199 R HN 0.626 nan 8.270 nan 0.000 0.488 200 S N -0.305 115.378 115.700 -0.029 0.000 2.584 200 S HA 0.025 4.494 4.470 -0.001 0.000 0.270 200 S C 1.551 176.157 174.600 0.009 0.000 1.346 200 S CA -0.792 57.405 58.200 -0.004 0.000 1.018 200 S CB 0.814 64.009 63.200 -0.008 0.000 0.899 200 S HN 0.301 nan 8.310 nan 0.000 0.542 201 V N 2.410 122.323 119.914 -0.002 0.000 2.287 201 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 201 V C 3.001 179.066 176.094 -0.049 0.000 1.053 201 V CA 2.505 64.793 62.300 -0.021 0.000 1.027 201 V CB -1.584 30.241 31.823 0.003 0.000 0.646 201 V HN 1.095 nan 8.190 nan 0.000 0.447 202 S N -0.352 115.337 115.700 -0.018 0.000 2.382 202 S HA -0.316 4.153 4.470 -0.001 0.000 0.228 202 S C 1.918 176.490 174.600 -0.046 0.000 1.027 202 S CA 1.900 60.084 58.200 -0.027 0.000 0.991 202 S CB -0.743 62.456 63.200 -0.002 0.000 0.823 202 S HN 0.813 nan 8.310 nan 0.000 0.469 203 H N 1.697 120.699 119.070 -0.114 0.000 2.326 203 H HA 0.166 4.721 4.556 -0.001 0.000 0.301 203 H C 1.877 177.072 175.328 -0.222 0.000 1.081 203 H CA 1.740 57.710 56.048 -0.129 0.000 1.334 203 H CB -0.443 29.258 29.762 -0.101 0.000 1.385 203 H HN 0.326 nan 8.280 nan 0.000 0.504 204 L N -0.103 120.948 121.223 -0.286 0.000 2.191 204 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 204 L C 2.624 178.857 176.870 -1.061 0.000 1.103 204 L CA 1.006 55.442 54.840 -0.675 0.000 0.769 204 L CB -0.278 41.428 42.059 -0.588 0.000 0.908 204 L HN 0.301 nan 8.230 nan 0.000 0.438 205 R N -0.604 119.546 120.500 -0.584 0.000 2.075 205 R HA -0.086 4.253 4.340 -0.001 0.000 0.232 205 R C 2.441 178.588 176.300 -0.255 0.000 1.126 205 R CA 0.918 56.799 56.100 -0.364 0.000 0.963 205 R CB -0.096 30.124 30.300 -0.133 0.000 0.858 205 R HN 0.225 nan 8.270 nan 0.000 0.435 206 R N 0.170 120.510 120.500 -0.267 0.000 2.092 206 R HA -0.049 4.290 4.340 -0.001 0.000 0.231 206 R C 2.242 178.422 176.300 -0.199 0.000 1.119 206 R CA 0.954 56.938 56.100 -0.193 0.000 0.970 206 R CB -0.684 29.497 30.300 -0.199 0.000 0.864 206 R HN 0.135 nan 8.270 nan 0.000 0.440 207 V N 1.065 120.768 119.914 -0.351 0.000 2.343 207 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 207 V C 2.181 178.315 176.094 0.068 0.000 1.051 207 V CA 1.586 63.756 62.300 -0.218 0.000 1.036 207 V CB -0.602 31.023 31.823 -0.329 0.000 0.654 207 V HN 0.046 nan 8.190 nan 0.000 0.451 208 F N 0.605 120.542 119.950 -0.021 0.000 2.171 208 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 208 F C 2.246 178.094 175.800 0.080 0.000 1.090 208 F CA 1.186 59.211 58.000 0.042 0.000 1.293 208 F CB -1.126 37.886 39.000 0.019 0.000 1.013 208 F HN 0.260 nan 8.300 nan 0.000 0.486 209 D N -0.117 120.405 120.400 0.204 0.000 2.103 209 D HA -0.116 4.523 4.640 -0.001 0.000 0.199 209 D C 2.263 178.605 176.300 0.070 0.000 0.978 209 D CA 1.029 55.094 54.000 0.109 0.000 0.829 209 D CB -0.229 40.599 40.800 0.046 0.000 0.981 209 D HN -0.063 nan 8.370 nan 0.000 0.464 210 K N 0.143 120.572 120.400 0.048 0.000 2.097 210 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 210 K C 2.060 178.672 176.600 0.019 0.000 1.049 210 K CA 0.982 57.277 56.287 0.013 0.000 0.933 210 K CB -0.915 31.582 32.500 -0.004 0.000 0.717 210 K HN 0.217 nan 8.250 nan 0.000 0.442 211 Y N 0.319 120.613 120.300 -0.011 0.000 2.224 211 Y HA -0.202 4.348 4.550 -0.001 0.000 0.289 211 Y C 2.176 178.046 175.900 -0.049 0.000 1.146 211 Y CA 2.342 60.428 58.100 -0.024 0.000 1.182 211 Y CB -0.349 38.147 38.460 0.061 0.000 0.983 211 Y HN 0.190 nan 8.280 nan 0.000 0.524 212 M N -0.243 119.355 119.600 -0.004 0.000 2.067 212 M HA -0.187 4.292 4.480 -0.001 0.000 0.260 212 M C 1.960 178.149 176.300 -0.185 0.000 1.069 212 M CA 2.671 57.927 55.300 -0.073 0.000 1.117 212 M CB -0.943 31.674 32.600 0.028 0.000 1.334 212 M HN 0.141 nan 8.290 nan 0.000 0.407 213 T N 1.155 115.624 114.554 -0.141 0.000 2.652 213 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 213 T C 1.856 176.419 174.700 -0.229 0.000 1.039 213 T CA 2.167 64.177 62.100 -0.151 0.000 1.153 213 T CB -0.574 68.236 68.868 -0.098 0.000 0.863 213 T HN 0.451 nan 8.240 nan 0.000 0.428 214 I N 1.559 121.949 120.570 -0.300 0.000 2.179 214 I HA -0.187 3.983 4.170 -0.001 0.000 0.242 214 I C 2.701 178.442 176.117 -0.627 0.000 1.088 214 I CA 1.678 62.731 61.300 -0.412 0.000 1.357 214 I CB -0.286 37.438 38.000 -0.459 0.000 1.051 214 I HN 0.342 nan 8.210 nan 0.000 0.409 215 S N -0.598 114.607 115.700 -0.825 0.000 2.503 215 S HA 0.245 4.714 4.470 -0.001 0.000 0.215 215 S C 1.665 176.017 174.600 -0.413 0.000 1.003 215 S CA 0.414 58.167 58.200 -0.745 0.000 0.910 215 S CB 0.844 63.513 63.200 -0.885 0.000 0.790 215 S HN 0.591 nan 8.310 nan 0.000 0.514 216 G N 0.331 108.886 108.800 -0.408 0.000 2.176 216 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.253 216 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.253 216 G C -0.152 174.451 174.900 -0.494 0.000 0.979 216 G CA 0.295 45.138 45.100 -0.429 0.000 0.641 216 G HN 0.505 nan 8.290 nan 0.000 0.530 217 F N 0.461 120.316 119.950 -0.157 0.000 2.538 217 F HA 0.679 5.206 4.527 -0.001 0.000 0.325 217 F C 0.502 176.331 175.800 0.048 0.000 1.066 217 F CA -1.070 56.916 58.000 -0.023 0.000 0.946 217 F CB 1.373 40.414 39.000 0.070 0.000 1.199 217 F HN -0.114 nan 8.300 nan 0.000 0.473 218 Q N 1.530 121.516 119.800 0.309 0.000 2.259 218 Q HA 0.192 4.531 4.340 -0.001 0.000 0.246 218 Q C 1.177 177.350 176.000 0.287 0.000 0.920 218 Q CA -0.317 55.624 55.803 0.230 0.000 0.895 218 Q CB 1.863 30.669 28.738 0.113 0.000 1.220 218 Q HN 0.773 nan 8.270 nan 0.000 0.439 219 I N 2.387 123.062 120.570 0.176 0.000 2.335 219 I HA -0.302 3.868 4.170 -0.001 0.000 0.251 219 I C 1.457 177.532 176.117 -0.070 0.000 1.129 219 I CA 1.691 62.957 61.300 -0.057 0.000 1.402 219 I CB 0.067 37.822 38.000 -0.409 0.000 1.069 219 I HN 0.639 nan 8.210 nan 0.000 0.424 220 E N 0.517 120.665 120.200 -0.085 0.000 2.085 220 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 220 E C 2.102 178.690 176.600 -0.021 0.000 0.994 220 E CA 1.825 58.182 56.400 -0.070 0.000 0.801 220 E CB -0.239 29.429 29.700 -0.054 0.000 0.743 220 E HN 0.619 nan 8.360 nan 0.000 0.453 221 E N -0.144 120.081 120.200 0.041 0.000 2.077 221 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 221 E C 2.098 178.680 176.600 -0.030 0.000 0.989 221 E CA 1.464 57.894 56.400 0.049 0.000 0.800 221 E CB -0.200 29.603 29.700 0.172 0.000 0.746 221 E HN 0.163 nan 8.360 nan 0.000 0.452 222 T N 1.588 116.134 114.554 -0.014 0.000 2.708 222 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 222 T C 1.993 176.631 174.700 -0.103 0.000 1.037 222 T CA 0.868 62.922 62.100 -0.077 0.000 1.146 222 T CB -0.221 68.721 68.868 0.123 0.000 0.865 222 T HN 0.098 nan 8.240 nan 0.000 0.435 223 I N 1.145 121.656 120.570 -0.098 0.000 2.194 223 I HA -0.230 3.940 4.170 -0.001 0.000 0.246 223 I C 2.402 178.420 176.117 -0.165 0.000 1.093 223 I CA 1.643 62.833 61.300 -0.184 0.000 1.355 223 I CB -0.314 37.598 38.000 -0.146 0.000 1.046 223 I HN 0.261 nan 8.210 nan 0.000 0.413 224 D N 0.329 120.663 120.400 -0.109 0.000 2.183 224 D HA -0.138 4.501 4.640 -0.001 0.000 0.203 224 D C 2.308 178.550 176.300 -0.096 0.000 0.969 224 D CA 1.088 55.034 54.000 -0.090 0.000 0.842 224 D CB 0.165 40.932 40.800 -0.055 0.000 0.957 224 D HN 0.137 nan 8.370 nan 0.000 0.484 225 R N -0.179 120.254 120.500 -0.112 0.000 2.075 225 R HA 0.030 4.369 4.340 -0.001 0.000 0.226 225 R C 2.021 178.247 176.300 -0.122 0.000 1.114 225 R CA 0.941 56.973 56.100 -0.114 0.000 0.972 225 R CB 0.057 30.260 30.300 -0.162 0.000 0.869 225 R HN 0.175 nan 8.270 nan 0.000 0.437 226 E N 0.060 120.163 120.200 -0.162 0.000 2.086 226 E HA -0.033 4.317 4.350 -0.001 0.000 0.190 226 E C 1.010 177.478 176.600 -0.220 0.000 0.975 226 E CA 1.173 57.455 56.400 -0.198 0.000 0.813 226 E CB 0.084 29.616 29.700 -0.281 0.000 0.768 226 E HN 0.341 nan 8.360 nan 0.000 0.457 227 T N -0.504 113.911 114.554 -0.232 0.000 2.938 227 T HA 0.613 4.962 4.350 -0.001 0.000 0.285 227 T C -0.161 174.455 174.700 -0.139 0.000 1.028 227 T CA -0.914 61.063 62.100 -0.204 0.000 1.005 227 T CB 2.457 71.177 68.868 -0.246 0.000 1.157 227 T HN 0.021 nan 8.240 nan 0.000 0.550 228 K N -0.909 119.421 120.400 -0.117 0.000 2.536 228 K HA 0.680 4.999 4.320 -0.001 0.000 0.269 228 K C 0.491 177.037 176.600 -0.089 0.000 0.965 228 K CA -0.604 55.627 56.287 -0.092 0.000 0.860 228 K CB 1.170 33.623 32.500 -0.078 0.000 1.423 228 K HN 1.302 nan 8.250 nan 0.000 0.438 229 G N 1.967 110.713 108.800 -0.090 0.000 2.566 229 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.280 229 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.280 229 G C 0.350 175.162 174.900 -0.146 0.000 1.225 229 G CA 0.568 45.601 45.100 -0.111 0.000 0.966 229 G HN 0.729 nan 8.290 nan 0.000 0.560 230 N N -0.381 118.181 118.700 -0.231 0.000 2.061 230 N HA -0.110 4.629 4.740 -0.001 0.000 0.193 230 N C 2.329 177.724 175.510 -0.192 0.000 1.030 230 N CA 1.846 54.641 53.050 -0.424 0.000 0.856 230 N CB -0.480 37.479 38.487 -0.879 0.000 1.023 230 N HN 0.609 nan 8.380 nan 0.000 0.424 231 L N 1.743 122.940 121.223 -0.044 0.000 2.046 231 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 231 L C 2.225 179.091 176.870 -0.005 0.000 1.077 231 L CA 1.784 56.666 54.840 0.071 0.000 0.747 231 L CB -0.764 41.322 42.059 0.044 0.000 0.896 231 L HN 0.266 nan 8.230 nan 0.000 0.432 232 E N -0.732 119.429 120.200 -0.065 0.000 2.031 232 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 232 E C 1.870 178.438 176.600 -0.053 0.000 0.994 232 E CA 1.499 57.849 56.400 -0.084 0.000 0.800 232 E CB -0.142 29.501 29.700 -0.096 0.000 0.752 232 E HN 0.559 nan 8.360 nan 0.000 0.447 233 N N 1.070 119.744 118.700 -0.043 0.000 2.069 233 N HA -0.199 4.540 4.740 -0.001 0.000 0.191 233 N C 2.032 177.557 175.510 0.024 0.000 1.031 233 N CA 1.073 54.115 53.050 -0.014 0.000 0.852 233 N CB -0.551 37.920 38.487 -0.027 0.000 1.018 233 N HN 0.259 nan 8.380 nan 0.000 0.423 234 L N 0.868 122.135 121.223 0.072 0.000 1.989 234 L HA -0.129 4.210 4.340 -0.001 0.000 0.211 234 L C 2.135 179.018 176.870 0.021 0.000 1.071 234 L CA 1.106 56.009 54.840 0.105 0.000 0.749 234 L CB -0.299 41.898 42.059 0.230 0.000 0.890 234 L HN 0.156 nan 8.230 nan 0.000 0.431 235 L N -0.665 120.563 121.223 0.007 0.000 2.079 235 L HA -0.281 4.059 4.340 -0.001 0.000 0.210 235 L C 2.516 179.354 176.870 -0.053 0.000 1.081 235 L CA 1.152 55.979 54.840 -0.021 0.000 0.752 235 L CB -0.419 41.608 42.059 -0.053 0.000 0.896 235 L HN 0.346 nan 8.230 nan 0.000 0.433 236 L N -0.639 120.549 121.223 -0.058 0.000 2.093 236 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 236 L C 2.849 179.663 176.870 -0.093 0.000 1.085 236 L CA 1.012 55.813 54.840 -0.064 0.000 0.755 236 L CB -0.579 41.461 42.059 -0.032 0.000 0.904 236 L HN 0.227 nan 8.230 nan 0.000 0.435 237 A N -0.427 122.318 122.820 -0.126 0.000 1.898 237 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 237 A C 2.285 179.616 177.584 -0.423 0.000 1.181 237 A CA 1.657 53.461 52.037 -0.389 0.000 0.620 237 A CB -0.718 18.118 19.000 -0.273 0.000 0.819 237 A HN 0.192 nan 8.150 nan 0.000 0.442 238 V N -0.576 119.223 119.914 -0.191 0.000 2.358 238 V HA -0.201 3.919 4.120 -0.001 0.000 0.246 238 V C 2.548 178.618 176.094 -0.040 0.000 1.047 238 V CA 1.832 64.071 62.300 -0.102 0.000 1.035 238 V CB -0.766 31.046 31.823 -0.018 0.000 0.658 238 V HN 0.349 nan 8.190 nan 0.000 0.452 239 V N -0.165 119.718 119.914 -0.052 0.000 2.295 239 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 239 V C 2.469 178.550 176.094 -0.022 0.000 1.049 239 V CA 2.179 64.439 62.300 -0.066 0.000 1.024 239 V CB -0.634 31.024 31.823 -0.274 0.000 0.648 239 V HN 0.529 nan 8.190 nan 0.000 0.447 240 K N -0.284 120.075 120.400 -0.067 0.000 2.097 240 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 240 K C 2.362 178.986 176.600 0.040 0.000 1.049 240 K CA 1.654 57.949 56.287 0.013 0.000 0.933 240 K CB -0.270 32.282 32.500 0.086 0.000 0.717 240 K HN 0.350 nan 8.250 nan 0.000 0.442 241 S N 0.804 116.453 115.700 -0.085 0.000 2.406 241 S HA -0.022 4.448 4.470 -0.001 0.000 0.228 241 S C 1.785 176.425 174.600 0.065 0.000 1.020 241 S CA 0.652 58.842 58.200 -0.015 0.000 0.965 241 S CB -0.048 63.080 63.200 -0.122 0.000 0.798 241 S HN 0.160 nan 8.310 nan 0.000 0.488 242 I N 1.921 122.549 120.570 0.098 0.000 2.286 242 I HA -0.093 4.076 4.170 -0.001 0.000 0.248 242 I C 2.306 178.512 176.117 0.149 0.000 1.115 242 I CA 1.323 62.708 61.300 0.140 0.000 1.392 242 I CB -0.982 37.166 38.000 0.248 0.000 1.065 242 I HN 0.274 nan 8.210 nan 0.000 0.418 243 R N -0.039 120.572 120.500 0.185 0.000 2.073 243 R HA 0.027 4.366 4.340 -0.001 0.000 0.229 243 R C 0.614 176.984 176.300 0.116 0.000 1.120 243 R CA 0.847 57.044 56.100 0.161 0.000 0.967 243 R CB -0.005 30.390 30.300 0.159 0.000 0.862 243 R HN 0.176 nan 8.270 nan 0.000 0.436 244 S N -1.202 114.571 115.700 0.122 0.000 2.482 244 S HA 0.180 4.649 4.470 -0.001 0.000 0.295 244 S C 0.375 175.070 174.600 0.159 0.000 1.038 244 S CA -0.636 57.635 58.200 0.119 0.000 0.968 244 S CB 0.496 63.759 63.200 0.106 0.000 1.182 244 S HN 0.129 nan 8.310 nan 0.000 0.441 245 I N 4.881 125.540 120.570 0.149 0.000 2.127 245 I HA -0.044 4.126 4.170 -0.001 0.000 0.241 245 I C -0.890 175.356 176.117 0.215 0.000 1.075 245 I CA 1.057 62.476 61.300 0.197 0.000 1.334 245 I CB -0.777 37.315 38.000 0.153 0.000 1.040 245 I HN 0.480 nan 8.210 nan 0.000 0.405 246 P HA -0.244 nan 4.420 nan 0.000 0.215 246 P C 1.488 178.880 177.300 0.154 0.000 1.157 246 P CA 2.162 65.342 63.100 0.132 0.000 0.874 246 P CB -0.093 31.664 31.700 0.094 0.000 0.790 247 A N -1.437 121.479 122.820 0.161 0.000 1.908 247 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 247 A C 2.334 180.054 177.584 0.226 0.000 1.181 247 A CA 1.735 53.877 52.037 0.176 0.000 0.627 247 A CB -1.955 17.128 19.000 0.139 0.000 0.818 247 A HN 0.194 nan 8.150 nan 0.000 0.445 248 Y N 0.501 120.882 120.300 0.135 0.000 2.181 248 Y HA -0.126 4.423 4.550 -0.001 0.000 0.288 248 Y C 1.888 177.884 175.900 0.160 0.000 1.146 248 Y CA 1.721 59.906 58.100 0.142 0.000 1.164 248 Y CB -0.389 38.137 38.460 0.111 0.000 0.982 248 Y HN 0.204 nan 8.280 nan 0.000 0.515 249 L N -0.270 120.909 121.223 -0.073 0.000 2.093 249 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 249 L C 2.767 179.625 176.870 -0.019 0.000 1.085 249 L CA 1.080 55.839 54.840 -0.135 0.000 0.755 249 L CB -0.979 41.102 42.059 0.036 0.000 0.904 249 L HN 0.329 nan 8.230 nan 0.000 0.435 250 A N 0.165 123.055 122.820 0.116 0.000 1.972 250 A HA -0.251 4.068 4.320 -0.001 0.000 0.219 250 A C 2.245 179.955 177.584 0.210 0.000 1.169 250 A CA 1.870 54.076 52.037 0.281 0.000 0.635 250 A CB -0.426 18.795 19.000 0.367 0.000 0.810 250 A HN 0.550 nan 8.150 nan 0.000 0.446 251 E N 0.041 120.333 120.200 0.153 0.000 2.072 251 E HA -0.147 4.202 4.350 -0.001 0.000 0.190 251 E C 1.887 178.573 176.600 0.144 0.000 0.982 251 E CA 1.724 58.226 56.400 0.171 0.000 0.803 251 E CB -0.369 29.552 29.700 0.368 0.000 0.755 251 E HN 0.601 nan 8.360 nan 0.000 0.453 252 T N -0.019 114.526 114.554 -0.014 0.000 2.915 252 T HA -0.082 4.268 4.350 -0.001 0.000 0.269 252 T C 1.991 176.714 174.700 0.038 0.000 1.071 252 T CA 0.839 62.931 62.100 -0.014 0.000 1.132 252 T CB -0.260 68.457 68.868 -0.251 0.000 0.878 252 T HN 0.104 nan 8.240 nan 0.000 0.479 253 L N -0.563 120.679 121.223 0.032 0.000 1.988 253 L HA 0.002 4.341 4.340 -0.001 0.000 0.207 253 L C 2.540 179.443 176.870 0.055 0.000 1.071 253 L CA 1.751 56.620 54.840 0.048 0.000 0.744 253 L CB -0.601 41.497 42.059 0.065 0.000 0.893 253 L HN 0.203 nan 8.230 nan 0.000 0.433 254 Y N 0.023 120.259 120.300 -0.106 0.000 2.069 254 Y HA -0.385 4.165 4.550 -0.001 0.000 0.278 254 Y C 2.358 178.013 175.900 -0.408 0.000 1.175 254 Y CA 1.990 59.825 58.100 -0.443 0.000 1.134 254 Y CB -0.642 36.829 38.460 -1.649 0.000 0.965 254 Y HN 0.110 nan 8.280 nan 0.000 0.498 255 Y N -0.199 120.026 120.300 -0.126 0.000 2.497 255 Y HA -0.046 4.503 4.550 -0.001 0.000 0.292 255 Y C 2.492 178.307 175.900 -0.143 0.000 1.137 255 Y CA 0.712 58.724 58.100 -0.147 0.000 1.285 255 Y CB -0.877 37.594 38.460 0.018 0.000 0.991 255 Y HN 0.301 nan 8.280 nan 0.000 0.556 256 A N -0.663 122.159 122.820 0.002 0.000 1.968 256 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 256 A C 2.097 179.649 177.584 -0.053 0.000 1.169 256 A CA 1.589 53.625 52.037 -0.002 0.000 0.638 256 A CB -0.383 18.622 19.000 0.009 0.000 0.812 256 A HN 0.435 nan 8.150 nan 0.000 0.446 257 M N -1.063 118.456 119.600 -0.136 0.000 2.556 257 M HA 0.043 4.523 4.480 -0.001 0.000 0.259 257 M C 2.035 178.201 176.300 -0.223 0.000 1.175 257 M CA 1.215 56.425 55.300 -0.150 0.000 1.202 257 M CB -0.149 32.368 32.600 -0.138 0.000 1.298 257 M HN 0.457 nan 8.290 nan 0.000 0.492 258 K N 0.994 121.115 120.400 -0.465 0.000 2.128 258 K HA -0.195 4.125 4.320 -0.001 0.000 0.220 258 K C 1.153 177.623 176.600 -0.216 0.000 1.049 258 K CA 1.946 57.914 56.287 -0.531 0.000 0.948 258 K CB -1.296 30.615 32.500 -0.983 0.000 0.742 258 K HN 0.346 nan 8.250 nan 0.000 0.465 259 G N 0.328 109.050 108.800 -0.129 0.000 2.418 259 G HA2 0.325 4.284 3.960 -0.001 0.000 0.276 259 G HA3 0.325 4.284 3.960 -0.001 0.000 0.276 259 G C -0.421 174.455 174.900 -0.040 0.000 1.442 259 G CA -0.053 45.018 45.100 -0.048 0.000 1.066 259 G HN 0.686 nan 8.290 nan 0.000 0.553 260 A N -1.880 120.930 122.820 -0.016 0.000 2.327 260 A HA 0.701 5.020 4.320 -0.001 0.000 0.283 260 A C 1.092 178.672 177.584 -0.007 0.000 1.127 260 A CA 0.910 52.941 52.037 -0.010 0.000 0.810 260 A CB -0.033 18.966 19.000 -0.001 0.000 1.066 260 A HN 2.588 nan 8.150 nan 0.000 0.492 261 G N 0.836 109.634 108.800 -0.003 0.000 2.539 261 G HA2 0.121 4.080 3.960 -0.001 0.000 0.256 261 G HA3 0.121 4.080 3.960 -0.001 0.000 0.256 261 G C -0.045 174.858 174.900 0.006 0.000 1.233 261 G CA 0.214 45.318 45.100 0.007 0.000 0.936 261 G HN 1.991 nan 8.290 nan 0.000 0.571 262 T N -0.447 114.120 114.554 0.022 0.000 2.942 262 T HA 0.471 4.821 4.350 -0.001 0.000 0.327 262 T C -1.496 173.232 174.700 0.047 0.000 1.360 262 T CA -0.054 62.063 62.100 0.029 0.000 1.055 262 T CB 2.097 70.998 68.868 0.054 0.000 1.261 262 T HN 0.773 nan 8.240 nan 0.000 0.485 263 D N 1.526 121.954 120.400 0.046 0.000 2.563 263 D HA 0.174 4.813 4.640 -0.001 0.000 0.222 263 D C 0.800 177.162 176.300 0.103 0.000 1.145 263 D CA -0.402 53.637 54.000 0.065 0.000 1.001 263 D CB 0.139 40.970 40.800 0.051 0.000 1.049 263 D HN 0.366 nan 8.370 nan 0.000 0.515 264 D N 0.736 121.209 120.400 0.122 0.000 2.149 264 D HA -0.243 4.396 4.640 -0.001 0.000 0.194 264 D C 1.476 177.900 176.300 0.207 0.000 1.001 264 D CA 1.113 55.218 54.000 0.176 0.000 0.849 264 D CB -0.075 40.787 40.800 0.104 0.000 0.939 264 D HN 0.690 nan 8.370 nan 0.000 0.449 265 H N 0.167 119.275 119.070 0.063 0.000 2.290 265 H HA -0.107 4.449 4.556 -0.001 0.000 0.298 265 H C 1.880 177.256 175.328 0.080 0.000 1.087 265 H CA 1.759 57.847 56.048 0.066 0.000 1.291 265 H CB 0.338 30.124 29.762 0.041 0.000 1.369 265 H HN -0.007 nan 8.280 nan 0.000 0.492 266 T N 1.246 115.889 114.554 0.148 0.000 2.746 266 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 266 T C 1.968 176.719 174.700 0.084 0.000 1.039 266 T CA 1.098 63.229 62.100 0.051 0.000 1.142 266 T CB -0.335 68.546 68.868 0.022 0.000 0.866 266 T HN 0.139 nan 8.240 nan 0.000 0.444 267 L N 0.736 122.018 121.223 0.098 0.000 2.083 267 L HA 0.054 4.393 4.340 -0.001 0.000 0.209 267 L C 2.060 178.987 176.870 0.096 0.000 1.083 267 L CA 1.461 56.342 54.840 0.069 0.000 0.752 267 L CB -0.589 41.509 42.059 0.064 0.000 0.899 267 L HN 0.275 nan 8.230 nan 0.000 0.433 268 I N -1.063 119.612 120.570 0.175 0.000 2.193 268 I HA -0.255 3.914 4.170 -0.001 0.000 0.240 268 I C 2.709 178.945 176.117 0.197 0.000 1.084 268 I CA 1.260 62.673 61.300 0.190 0.000 1.365 268 I CB -0.346 37.797 38.000 0.238 0.000 1.064 268 I HN 0.234 nan 8.210 nan 0.000 0.410 269 R N 0.789 121.453 120.500 0.274 0.000 2.083 269 R HA -0.177 4.162 4.340 -0.001 0.000 0.237 269 R C 2.246 178.681 176.300 0.226 0.000 1.137 269 R CA 1.934 58.230 56.100 0.328 0.000 0.951 269 R CB -0.269 30.158 30.300 0.212 0.000 0.851 269 R HN 0.166 nan 8.270 nan 0.000 0.434 270 V N 1.264 121.254 119.914 0.126 0.000 2.358 270 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 270 V C 2.445 178.576 176.094 0.062 0.000 1.047 270 V CA 1.401 63.752 62.300 0.085 0.000 1.035 270 V CB -0.396 31.451 31.823 0.039 0.000 0.658 270 V HN 0.335 nan 8.190 nan 0.000 0.452 271 I N -0.176 120.416 120.570 0.037 0.000 2.179 271 I HA -0.167 4.003 4.170 -0.001 0.000 0.242 271 I C 2.442 178.555 176.117 -0.006 0.000 1.088 271 I CA 1.547 62.848 61.300 0.001 0.000 1.357 271 I CB -0.906 37.078 38.000 -0.027 0.000 1.051 271 I HN 0.169 nan 8.210 nan 0.000 0.409 272 V N 1.318 121.222 119.914 -0.016 0.000 2.244 272 V HA -0.248 3.871 4.120 -0.001 0.000 0.244 272 V C 2.726 178.767 176.094 -0.088 0.000 1.042 272 V CA 2.091 64.325 62.300 -0.110 0.000 1.006 272 V CB -1.055 30.612 31.823 -0.260 0.000 0.641 272 V HN 0.555 nan 8.190 nan 0.000 0.446 273 S N 0.526 116.241 115.700 0.025 0.000 2.392 273 S HA -0.257 4.212 4.470 -0.001 0.000 0.232 273 S C 1.901 176.556 174.600 0.092 0.000 1.041 273 S CA 1.488 59.775 58.200 0.145 0.000 1.026 273 S CB -0.384 63.001 63.200 0.308 0.000 0.845 273 S HN 0.517 nan 8.310 nan 0.000 0.465 274 R N 0.986 121.529 120.500 0.071 0.000 2.334 274 R HA 0.246 4.585 4.340 -0.001 0.000 0.212 274 R C 2.453 178.780 176.300 0.045 0.000 0.897 274 R CA 0.790 56.929 56.100 0.065 0.000 1.056 274 R CB -0.558 29.787 30.300 0.075 0.000 1.046 274 R HN 0.744 nan 8.270 nan 0.000 0.513 275 S N 0.907 116.617 115.700 0.018 0.000 2.407 275 S HA -0.174 4.295 4.470 -0.001 0.000 0.235 275 S C 1.254 175.865 174.600 0.017 0.000 1.036 275 S CA 1.297 59.503 58.200 0.009 0.000 1.013 275 S CB -0.074 63.111 63.200 -0.025 0.000 0.820 275 S HN 0.361 nan 8.310 nan 0.000 0.476 276 E N -0.390 119.819 120.200 0.015 0.000 2.569 276 E HA 0.447 4.796 4.350 -0.001 0.000 0.205 276 E C 0.643 177.265 176.600 0.036 0.000 1.006 276 E CA -0.108 56.302 56.400 0.018 0.000 0.985 276 E CB 0.317 30.017 29.700 -0.001 0.000 1.060 276 E HN 0.598 nan 8.360 nan 0.000 0.460 277 I N 0.155 120.757 120.570 0.054 0.000 3.809 277 I HA 0.018 4.188 4.170 -0.001 0.000 0.245 277 I C 0.206 176.374 176.117 0.085 0.000 1.119 277 I CA 0.132 61.472 61.300 0.066 0.000 1.597 277 I CB 0.675 38.718 38.000 0.071 0.000 1.605 277 I HN -0.020 nan 8.210 nan 0.000 0.441 278 D N 0.190 120.646 120.400 0.094 0.000 2.760 278 D HA 0.077 4.716 4.640 -0.001 0.000 0.314 278 D C 1.096 177.465 176.300 0.114 0.000 1.464 278 D CA -0.245 53.822 54.000 0.111 0.000 0.797 278 D CB -0.059 40.800 40.800 0.097 0.000 1.149 278 D HN 0.026 nan 8.370 nan 0.000 0.455 279 L N -0.206 121.086 121.223 0.115 0.000 2.191 279 L HA 0.130 4.469 4.340 -0.001 0.000 0.212 279 L C 1.471 178.431 176.870 0.150 0.000 1.103 279 L CA 1.290 56.192 54.840 0.103 0.000 0.769 279 L CB -0.675 41.431 42.059 0.077 0.000 0.908 279 L HN 0.210 nan 8.230 nan 0.000 0.438 280 F N 0.400 120.370 119.950 0.034 0.000 2.146 280 F HA -0.149 4.378 4.527 -0.001 0.000 0.298 280 F C 2.022 177.853 175.800 0.052 0.000 1.096 280 F CA 1.829 59.852 58.000 0.038 0.000 1.275 280 F CB -0.560 38.460 39.000 0.033 0.000 1.008 280 F HN 0.255 nan 8.300 nan 0.000 0.480 281 N N 0.643 119.305 118.700 -0.065 0.000 2.188 281 N HA -0.116 4.623 4.740 -0.001 0.000 0.184 281 N C 1.998 177.469 175.510 -0.066 0.000 1.018 281 N CA 1.736 54.700 53.050 -0.144 0.000 0.858 281 N CB -0.315 38.171 38.487 -0.002 0.000 0.989 281 N HN 0.303 nan 8.380 nan 0.000 0.426 282 I N 0.749 121.329 120.570 0.017 0.000 2.208 282 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 282 I C 2.370 178.538 176.117 0.086 0.000 1.097 282 I CA 1.129 62.471 61.300 0.070 0.000 1.363 282 I CB -0.159 37.884 38.000 0.071 0.000 1.051 282 I HN 0.133 nan 8.210 nan 0.000 0.413 283 R N 0.784 121.293 120.500 0.015 0.000 2.091 283 R HA -0.193 4.147 4.340 -0.001 0.000 0.238 283 R C 2.324 178.652 176.300 0.047 0.000 1.136 283 R CA 1.600 57.714 56.100 0.023 0.000 0.959 283 R CB -0.112 30.192 30.300 0.007 0.000 0.856 283 R HN 0.318 nan 8.270 nan 0.000 0.437 284 K N 0.049 120.389 120.400 -0.099 0.000 2.002 284 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 284 K C 1.990 178.599 176.600 0.016 0.000 1.048 284 K CA 1.594 57.825 56.287 -0.095 0.000 0.930 284 K CB -0.099 32.263 32.500 -0.230 0.000 0.714 284 K HN 0.028 nan 8.250 nan 0.000 0.438 285 E N -0.085 120.138 120.200 0.038 0.000 2.333 285 E HA -0.140 4.209 4.350 -0.001 0.000 0.198 285 E C 1.404 178.089 176.600 0.142 0.000 1.007 285 E CA 0.623 57.061 56.400 0.062 0.000 0.845 285 E CB -0.037 29.708 29.700 0.075 0.000 0.766 285 E HN 0.230 nan 8.360 nan 0.000 0.507 286 F N 0.222 120.233 119.950 0.102 0.000 2.118 286 F HA -0.009 4.518 4.527 -0.001 0.000 0.293 286 F C 2.349 178.273 175.800 0.207 0.000 1.102 286 F CA 1.406 59.553 58.000 0.244 0.000 1.247 286 F CB -0.068 39.018 39.000 0.144 0.000 1.017 286 F HN -0.116 nan 8.300 nan 0.000 0.475 287 R N 0.956 121.658 120.500 0.335 0.000 2.070 287 R HA -0.165 4.175 4.340 -0.001 0.000 0.233 287 R C 2.242 178.556 176.300 0.024 0.000 1.137 287 R CA 2.028 58.242 56.100 0.189 0.000 0.945 287 R CB -0.569 29.815 30.300 0.141 0.000 0.845 287 R HN 0.154 nan 8.270 nan 0.000 0.430 288 K N -0.452 119.941 120.400 -0.012 0.000 2.077 288 K HA -0.223 4.096 4.320 -0.001 0.000 0.213 288 K C 1.652 178.140 176.600 -0.187 0.000 1.051 288 K CA 2.217 58.456 56.287 -0.081 0.000 0.929 288 K CB -0.194 32.261 32.500 -0.075 0.000 0.715 288 K HN 0.329 nan 8.250 nan 0.000 0.451 289 N N -0.012 118.489 118.700 -0.331 0.000 2.244 289 N HA -0.044 4.695 4.740 -0.001 0.000 0.189 289 N C 1.480 176.523 175.510 -0.778 0.000 1.047 289 N CA 1.126 53.778 53.050 -0.663 0.000 0.870 289 N CB -0.687 37.142 38.487 -1.096 0.000 1.041 289 N HN 0.076 nan 8.380 nan 0.000 0.448 290 F N 1.202 120.853 119.950 -0.498 0.000 2.802 290 F HA 0.337 4.863 4.527 -0.001 0.000 0.302 290 F C 1.617 177.262 175.800 -0.259 0.000 1.211 290 F CA 0.243 57.906 58.000 -0.562 0.000 1.431 290 F CB -0.738 37.648 39.000 -1.023 0.000 1.114 290 F HN 0.142 nan 8.300 nan 0.000 0.567 291 A N -1.221 121.547 122.820 -0.087 0.000 4.529 291 A HA -0.301 4.019 4.320 -0.001 0.000 0.259 291 A C 0.988 178.622 177.584 0.084 0.000 0.736 291 A CA 2.029 54.064 52.037 -0.003 0.000 1.138 291 A CB -2.381 16.614 19.000 -0.008 0.000 1.079 291 A HN 0.359 nan 8.150 nan 0.000 0.725 292 T N -0.046 114.610 114.554 0.169 0.000 2.945 292 T HA 0.609 4.958 4.350 -0.001 0.000 0.286 292 T C 0.211 175.128 174.700 0.362 0.000 1.025 292 T CA 0.148 62.389 62.100 0.236 0.000 1.039 292 T CB 1.712 70.735 68.868 0.258 0.000 1.068 292 T HN 0.513 nan 8.240 nan 0.000 0.497 293 S N 0.705 116.561 115.700 0.260 0.000 2.579 293 S HA 0.108 4.577 4.470 -0.001 0.000 0.275 293 S C 1.293 176.005 174.600 0.186 0.000 1.345 293 S CA -0.657 57.680 58.200 0.228 0.000 1.031 293 S CB 0.327 63.616 63.200 0.148 0.000 0.892 293 S HN 0.650 nan 8.310 nan 0.000 0.529 294 L N 4.302 125.495 121.223 -0.051 0.000 2.056 294 L HA -0.018 4.322 4.340 -0.001 0.000 0.207 294 L C 1.755 178.518 176.870 -0.177 0.000 1.078 294 L CA 1.921 56.440 54.840 -0.535 0.000 0.749 294 L CB -1.122 40.566 42.059 -0.617 0.000 0.901 294 L HN 0.860 nan 8.230 nan 0.000 0.433 295 Y N 0.566 120.782 120.300 -0.140 0.000 2.014 295 Y HA -0.352 4.197 4.550 -0.001 0.000 0.270 295 Y C 2.759 178.623 175.900 -0.061 0.000 1.145 295 Y CA 2.367 60.415 58.100 -0.086 0.000 1.106 295 Y CB -0.827 37.610 38.460 -0.039 0.000 0.968 295 Y HN 0.333 nan 8.280 nan 0.000 0.484 296 S N 0.330 116.237 115.700 0.345 0.000 2.380 296 S HA -0.376 4.093 4.470 -0.001 0.000 0.229 296 S C 2.027 176.685 174.600 0.097 0.000 1.043 296 S CA 1.898 60.231 58.200 0.223 0.000 1.038 296 S CB -0.764 62.538 63.200 0.169 0.000 0.872 296 S HN 0.607 nan 8.310 nan 0.000 0.456 297 M N 1.367 121.014 119.600 0.078 0.000 2.065 297 M HA -0.056 4.423 4.480 -0.001 0.000 0.259 297 M C 1.872 178.142 176.300 -0.049 0.000 1.069 297 M CA 1.604 56.930 55.300 0.043 0.000 1.110 297 M CB -0.395 32.260 32.600 0.093 0.000 1.328 297 M HN 0.260 nan 8.290 nan 0.000 0.405 298 I N -0.242 120.251 120.570 -0.128 0.000 2.113 298 I HA -0.328 3.841 4.170 -0.001 0.000 0.238 298 I C 2.443 178.450 176.117 -0.184 0.000 1.070 298 I CA 1.664 62.850 61.300 -0.191 0.000 1.332 298 I CB -0.761 37.071 38.000 -0.280 0.000 1.044 298 I HN 0.370 nan 8.210 nan 0.000 0.402 299 K N 1.234 121.505 120.400 -0.215 0.000 2.189 299 K HA -0.236 4.083 4.320 -0.001 0.000 0.207 299 K C 1.827 178.382 176.600 -0.075 0.000 1.046 299 K CA 1.958 58.143 56.287 -0.170 0.000 0.928 299 K CB -0.358 32.082 32.500 -0.100 0.000 0.720 299 K HN 0.474 nan 8.250 nan 0.000 0.458 300 G N -0.310 108.465 108.800 -0.042 0.000 2.744 300 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.211 300 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.211 300 G C 1.044 175.928 174.900 -0.027 0.000 1.146 300 G CA 0.212 45.302 45.100 -0.017 0.000 0.787 300 G HN 0.310 nan 8.290 nan 0.000 0.534 301 D N 0.211 120.583 120.400 -0.048 0.000 2.262 301 D HA 0.005 4.644 4.640 -0.001 0.000 0.212 301 D C 1.100 177.382 176.300 -0.030 0.000 0.964 301 D CA 0.765 54.742 54.000 -0.038 0.000 0.875 301 D CB 0.457 41.226 40.800 -0.050 0.000 0.996 301 D HN 0.359 nan 8.370 nan 0.000 0.497 302 T N -0.721 113.787 114.554 -0.077 0.000 2.909 302 T HA 0.459 4.809 4.350 -0.001 0.000 0.286 302 T C 0.062 174.740 174.700 -0.037 0.000 1.002 302 T CA -0.611 61.443 62.100 -0.077 0.000 1.074 302 T CB 2.781 71.469 68.868 -0.300 0.000 0.984 302 T HN -0.223 nan 8.240 nan 0.000 0.495 303 K N 0.373 120.803 120.400 0.050 0.000 2.245 303 K HA 0.634 4.954 4.320 -0.001 0.000 0.234 303 K C 1.335 177.960 176.600 0.042 0.000 1.021 303 K CA -0.246 56.066 56.287 0.041 0.000 0.898 303 K CB 0.837 33.373 32.500 0.060 0.000 1.163 303 K HN 0.968 nan 8.250 nan 0.000 0.459 304 G N 1.355 110.157 108.800 0.003 0.000 2.536 304 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.607 304 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.607 304 G C 0.516 175.378 174.900 -0.063 0.000 1.383 304 G CA 0.921 46.000 45.100 -0.035 0.000 0.926 304 G HN 0.818 nan 8.290 nan 0.000 0.515 305 D N -1.155 119.151 120.400 -0.157 0.000 2.106 305 D HA -0.164 4.475 4.640 -0.001 0.000 0.191 305 D C 1.977 178.266 176.300 -0.019 0.000 0.997 305 D CA 2.108 55.934 54.000 -0.291 0.000 0.834 305 D CB -0.413 39.837 40.800 -0.917 0.000 0.956 305 D HN 0.476 nan 8.370 nan 0.000 0.448 306 Y N 2.287 122.592 120.300 0.008 0.000 2.132 306 Y HA -0.325 4.224 4.550 -0.001 0.000 0.280 306 Y C 2.254 178.195 175.900 0.068 0.000 1.193 306 Y CA 2.206 60.420 58.100 0.189 0.000 1.157 306 Y CB -0.344 38.190 38.460 0.123 0.000 0.966 306 Y HN -0.045 nan 8.280 nan 0.000 0.511 307 K N 0.238 120.562 120.400 -0.126 0.000 2.097 307 K HA -0.174 4.145 4.320 -0.001 0.000 0.205 307 K C 2.254 178.734 176.600 -0.200 0.000 1.050 307 K CA 1.570 57.698 56.287 -0.264 0.000 0.938 307 K CB -0.248 32.152 32.500 -0.167 0.000 0.718 307 K HN 0.294 nan 8.250 nan 0.000 0.442 308 K N 0.018 120.355 120.400 -0.105 0.000 2.062 308 K HA -0.041 4.278 4.320 -0.001 0.000 0.205 308 K C 2.122 178.693 176.600 -0.048 0.000 1.051 308 K CA 1.052 57.291 56.287 -0.079 0.000 0.941 308 K CB -0.085 32.383 32.500 -0.054 0.000 0.719 308 K HN 0.282 nan 8.250 nan 0.000 0.440 309 A N 1.048 123.884 122.820 0.028 0.000 1.898 309 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 309 A C 1.966 179.523 177.584 -0.044 0.000 1.181 309 A CA 1.033 53.102 52.037 0.053 0.000 0.620 309 A CB -0.495 18.614 19.000 0.182 0.000 0.819 309 A HN 0.171 nan 8.150 nan 0.000 0.442 310 L N -0.158 120.995 121.223 -0.117 0.000 2.012 310 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 310 L C 2.452 179.198 176.870 -0.207 0.000 1.073 310 L CA 1.654 56.378 54.840 -0.193 0.000 0.748 310 L CB -0.837 41.013 42.059 -0.348 0.000 0.891 310 L HN 0.411 nan 8.230 nan 0.000 0.431 311 L N -1.749 119.314 121.223 -0.265 0.000 2.191 311 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 311 L C 2.363 179.144 176.870 -0.148 0.000 1.103 311 L CA 0.778 55.398 54.840 -0.366 0.000 0.769 311 L CB -0.373 41.373 42.059 -0.522 0.000 0.908 311 L HN 0.272 nan 8.230 nan 0.000 0.438 312 L N -0.998 120.179 121.223 -0.077 0.000 2.131 312 L HA -0.146 4.193 4.340 -0.001 0.000 0.206 312 L C 2.352 179.216 176.870 -0.010 0.000 1.087 312 L CA 0.815 55.648 54.840 -0.011 0.000 0.767 312 L CB -0.196 41.857 42.059 -0.009 0.000 0.917 312 L HN 0.212 nan 8.230 nan 0.000 0.441 313 L N -1.631 119.571 121.223 -0.036 0.000 2.072 313 L HA -0.231 4.108 4.340 -0.001 0.000 0.205 313 L C 2.700 179.561 176.870 -0.015 0.000 1.079 313 L CA 0.802 55.623 54.840 -0.031 0.000 0.752 313 L CB -0.434 41.594 42.059 -0.050 0.000 0.906 313 L HN 0.397 nan 8.230 nan 0.000 0.436 314 C N -0.305 118.975 119.300 -0.034 0.000 2.548 314 C HA 0.223 4.682 4.460 -0.001 0.000 0.284 314 C C 1.716 176.752 174.990 0.077 0.000 1.252 314 C CA 0.779 59.790 59.018 -0.011 0.000 1.725 314 C CB -1.173 26.514 27.740 -0.088 0.000 2.098 314 C HN 0.730 nan 8.230 nan 0.000 0.471 315 G N -1.456 107.431 108.800 0.145 0.000 2.804 315 G HA2 0.309 4.268 3.960 -0.001 0.000 0.230 315 G HA3 0.309 4.268 3.960 -0.001 0.000 0.230 315 G C 0.482 175.556 174.900 0.290 0.000 1.386 315 G CA 0.059 45.312 45.100 0.256 0.000 0.875 315 G HN 2.275 nan 8.290 nan 0.000 0.557 316 G N -1.319 107.570 108.800 0.148 0.000 2.531 316 G HA2 0.207 4.167 3.960 -0.001 0.000 0.283 316 G HA3 0.207 4.167 3.960 -0.001 0.000 0.283 316 G C -0.082 174.780 174.900 -0.063 0.000 1.068 316 G CA 1.018 46.162 45.100 0.073 0.000 1.273 316 G HN 1.211 nan 8.290 nan 0.000 0.532 317 E N 0.899 120.910 120.200 -0.315 0.000 2.052 317 E HA 0.464 4.814 4.350 -0.001 0.000 0.283 317 E C 0.863 177.367 176.600 -0.161 0.000 1.071 317 E CA 0.445 56.581 56.400 -0.439 0.000 0.851 317 E CB 0.883 30.186 29.700 -0.661 0.000 1.066 317 E HN 0.671 nan 8.360 nan 0.000 0.396 318 D N 2.724 123.087 120.400 -0.061 0.000 4.426 318 D HA -0.099 4.540 4.640 -0.001 0.000 0.099 318 D C -0.712 175.612 176.300 0.041 0.000 0.397 318 D CA 0.163 54.160 54.000 -0.004 0.000 0.576 318 D CB -0.647 40.150 40.800 -0.004 0.000 1.638 318 D HN 0.378 nan 8.370 nan 0.000 0.043 319 D N 0.000 120.434 120.400 0.057 0.000 6.856 319 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 319 D CA 0.000 54.053 54.000 0.088 0.000 0.868 319 D CB 0.000 40.858 40.800 0.097 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683