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 3m84_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXAGLKYEDA GVNIEAGNQA VERXKQHVKK TFTQDVLTGL GSFGSLYSLK DATA SEQUENCE NIINNYDDPV LVQSIDGVGT KTKVAVXCGK FENLGYDLFS AATNDIVVXG DATA SEQUENCE AKPITFLDYV AHDKLDPAIX EELVKGXSKA CAECGVSLVG GETAEXPGVY DATA SEQUENCE QAGEIDXVGV ITGIVDRKRI INGENIKEGD IVFGLSSSGL HTNGYSFARK DATA SEQUENCE LFFDVAGNKH TDTYPELEGK TIGDVLLEPH INYTNIIHDF LDNGVDIKGX DATA SEQUENCE AHITGGGFIE NIPRVLPQGL GAQIDKDSFA TPAIFKLXQR IGDISEFEXY DATA SEQUENCE RSFNXGIGXT IIASQDQFDK XQELAKKHTN TKLYQIGKIT NSGKVEII 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.562 177.584 -0.037 0.000 1.274 0 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 0 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 G N -0.797 107.953 108.800 -0.083 0.000 2.136 3 G HA2 -0.082 3.872 3.960 -0.009 0.000 0.242 3 G HA3 -0.082 3.872 3.960 -0.009 0.000 0.242 3 G C 0.002 174.852 174.900 -0.082 0.000 0.989 3 G CA 0.581 45.641 45.100 -0.066 0.000 0.682 3 G HN 1.223 nan 8.290 nan 0.000 0.522 4 L N -0.360 120.784 121.223 -0.132 0.000 2.332 4 L HA 0.606 4.940 4.340 -0.009 0.000 0.269 4 L C 0.513 177.278 176.870 -0.174 0.000 1.016 4 L CA -1.419 53.341 54.840 -0.133 0.000 0.809 4 L CB 0.892 42.868 42.059 -0.138 0.000 1.280 4 L HN -0.170 nan 8.230 nan 0.000 0.447 5 K N 0.707 121.041 120.400 -0.111 0.000 2.326 5 K HA 0.202 4.517 4.320 -0.009 0.000 0.275 5 K C -1.028 175.509 176.600 -0.105 0.000 1.018 5 K CA 0.008 56.254 56.287 -0.070 0.000 0.962 5 K CB 0.306 32.799 32.500 -0.012 0.000 0.953 5 K HN 0.243 nan 8.250 nan 0.000 0.475 6 Y N 2.150 122.448 120.300 -0.002 0.000 2.404 6 Y HA -0.017 4.527 4.550 -0.009 0.000 0.344 6 Y C 1.783 177.682 175.900 -0.002 0.000 0.995 6 Y CA -0.218 57.881 58.100 -0.002 0.000 1.201 6 Y CB 0.622 39.081 38.460 -0.002 0.000 1.151 6 Y HN 0.675 nan 8.280 nan 0.000 0.517 7 E N 0.713 120.996 120.200 0.137 0.000 2.108 7 E HA -0.304 4.040 4.350 -0.009 0.000 0.203 7 E C 0.414 177.058 176.600 0.073 0.000 1.022 7 E CA 2.092 58.539 56.400 0.079 0.000 0.823 7 E CB -0.107 29.627 29.700 0.056 0.000 0.744 7 E HN 0.709 nan 8.360 nan 0.000 0.456 8 D N 0.714 121.161 120.400 0.077 0.000 2.424 8 D HA 0.242 4.876 4.640 -0.009 0.000 0.220 8 D C -0.070 176.239 176.300 0.016 0.000 1.150 8 D CA 0.004 54.026 54.000 0.036 0.000 0.831 8 D CB 0.112 40.922 40.800 0.017 0.000 0.981 8 D HN 0.330 nan 8.370 nan 0.000 0.500 9 A N 0.324 123.171 122.820 0.044 0.000 2.524 9 A HA 0.493 4.807 4.320 -0.009 0.000 0.250 9 A C 1.617 179.205 177.584 0.006 0.000 1.078 9 A CA 0.565 52.602 52.037 -0.001 0.000 0.761 9 A CB -0.298 18.740 19.000 0.064 0.000 1.012 9 A HN 0.769 nan 8.150 nan 0.000 0.500 10 G N 0.417 109.207 108.800 -0.017 0.000 2.176 10 G HA2 -0.002 3.952 3.960 -0.009 0.000 0.232 10 G HA3 -0.002 3.952 3.960 -0.009 0.000 0.232 10 G C 0.140 175.035 174.900 -0.009 0.000 0.986 10 G CA 0.246 45.341 45.100 -0.008 0.000 0.643 10 G HN 2.136 nan 8.290 nan 0.000 0.522 11 V N 0.869 120.775 119.914 -0.013 0.000 2.623 11 V HA 0.762 4.877 4.120 -0.009 0.000 0.304 11 V C -1.484 174.598 176.094 -0.020 0.000 1.054 11 V CA -1.130 61.162 62.300 -0.013 0.000 0.882 11 V CB 1.790 33.609 31.823 -0.006 0.000 1.002 11 V HN 0.242 nan 8.190 nan 0.000 0.424 12 N N 6.308 124.995 118.700 -0.021 0.000 2.362 12 N HA 0.655 5.389 4.740 -0.009 0.000 0.298 12 N C -1.058 174.441 175.510 -0.019 0.000 1.048 12 N CA -0.237 52.799 53.050 -0.023 0.000 0.858 12 N CB 2.327 40.798 38.487 -0.026 0.000 1.218 12 N HN 0.642 nan 8.380 nan 0.000 0.488 13 I N 0.464 121.022 120.570 -0.019 0.000 2.439 13 I HA 0.181 4.345 4.170 -0.009 0.000 0.285 13 I C 0.389 176.495 176.117 -0.018 0.000 1.021 13 I CA -0.696 60.594 61.300 -0.017 0.000 1.091 13 I CB 1.999 39.990 38.000 -0.014 0.000 1.242 13 I HN 0.345 nan 8.210 nan 0.000 0.439 14 E N 5.031 125.219 120.200 -0.019 0.000 2.366 14 E HA 0.385 4.730 4.350 -0.009 0.000 0.266 14 E C -0.322 176.265 176.600 -0.021 0.000 1.015 14 E CA -0.252 56.136 56.400 -0.020 0.000 0.906 14 E CB 0.933 30.621 29.700 -0.021 0.000 0.979 14 E HN 0.700 nan 8.360 nan 0.000 0.443 15 A N 3.600 126.407 122.820 -0.020 0.000 2.264 15 A HA 0.726 5.041 4.320 -0.009 0.000 0.304 15 A C 0.695 178.266 177.584 -0.021 0.000 1.100 15 A CA 0.242 52.268 52.037 -0.019 0.000 0.839 15 A CB 0.631 19.620 19.000 -0.018 0.000 1.121 15 A HN 0.995 nan 8.150 nan 0.000 0.496 16 G N 0.384 109.172 108.800 -0.021 0.000 2.598 16 G HA2 -0.191 3.763 3.960 -0.009 0.000 0.244 16 G HA3 -0.191 3.763 3.960 -0.009 0.000 0.244 16 G C -0.367 174.517 174.900 -0.026 0.000 1.302 16 G CA 0.084 45.170 45.100 -0.022 0.000 0.903 16 G HN 1.137 nan 8.290 nan 0.000 0.575 17 N N 0.830 119.513 118.700 -0.029 0.000 2.750 17 N HA 0.221 4.956 4.740 -0.009 0.000 0.253 17 N C 1.161 176.648 175.510 -0.038 0.000 1.408 17 N CA -0.117 52.912 53.050 -0.035 0.000 0.780 17 N CB 1.348 39.813 38.487 -0.035 0.000 1.191 17 N HN 0.666 nan 8.380 nan 0.000 0.511 18 Q N 0.390 120.168 119.800 -0.037 0.000 2.119 18 Q HA -0.016 4.319 4.340 -0.009 0.000 0.201 18 Q C 1.947 177.920 176.000 -0.045 0.000 0.972 18 Q CA 1.389 57.168 55.803 -0.040 0.000 0.847 18 Q CB 0.157 28.874 28.738 -0.034 0.000 0.903 18 Q HN 0.533 nan 8.270 nan 0.000 0.433 19 A N 0.661 123.456 122.820 -0.041 0.000 1.902 19 A HA -0.132 4.182 4.320 -0.009 0.000 0.217 19 A C 2.369 179.925 177.584 -0.046 0.000 1.181 19 A CA 1.270 53.283 52.037 -0.039 0.000 0.623 19 A CB -0.740 18.236 19.000 -0.040 0.000 0.818 19 A HN 0.197 nan 8.150 nan 0.000 0.443 20 V N 0.386 120.271 119.914 -0.049 0.000 2.332 20 V HA -0.231 3.883 4.120 -0.009 0.000 0.248 20 V C 2.567 178.627 176.094 -0.056 0.000 1.055 20 V CA 2.204 64.475 62.300 -0.049 0.000 1.038 20 V CB -0.697 31.099 31.823 -0.046 0.000 0.651 20 V HN 0.516 nan 8.190 nan 0.000 0.450 21 E N -0.047 120.115 120.200 -0.062 0.000 2.107 21 E HA -0.057 4.287 4.350 -0.009 0.000 0.191 21 E C 1.508 178.034 176.600 -0.123 0.000 0.982 21 E CA 0.414 56.769 56.400 -0.076 0.000 0.809 21 E CB -0.127 29.535 29.700 -0.063 0.000 0.756 21 E HN 0.598 nan 8.360 nan 0.000 0.459 25 Q N 0.885 120.569 119.800 -0.193 0.000 2.079 25 Q HA -0.079 4.255 4.340 -0.009 0.000 0.200 25 Q C 1.729 177.613 176.000 -0.193 0.000 0.974 25 Q CA 1.580 57.252 55.803 -0.218 0.000 0.840 25 Q CB -0.201 28.384 28.738 -0.254 0.000 0.898 25 Q HN 0.414 nan 8.270 nan 0.000 0.430 26 H N -0.135 118.875 119.070 -0.100 0.000 2.353 26 H HA -0.049 4.501 4.556 -0.009 0.000 0.300 26 H C 2.300 177.541 175.328 -0.144 0.000 1.090 26 H CA 1.201 57.190 56.048 -0.099 0.000 1.327 26 H CB -0.376 29.349 29.762 -0.062 0.000 1.383 26 H HN 0.013 nan 8.280 nan 0.000 0.508 27 V N 1.464 121.356 119.914 -0.036 0.000 2.295 27 V HA -0.226 3.888 4.120 -0.009 0.000 0.246 27 V C 2.353 178.141 176.094 -0.510 0.000 1.049 27 V CA 1.660 63.880 62.300 -0.132 0.000 1.024 27 V CB -0.324 31.469 31.823 -0.050 0.000 0.648 27 V HN 0.376 nan 8.190 nan 0.000 0.447 28 K N 0.125 120.140 120.400 -0.641 0.000 2.152 28 K HA -0.205 4.110 4.320 -0.009 0.000 0.206 28 K C 2.093 178.293 176.600 -0.668 0.000 1.048 28 K CA 1.308 56.958 56.287 -1.061 0.000 0.933 28 K CB -0.260 31.929 32.500 -0.518 0.000 0.721 28 K HN 0.448 nan 8.250 nan 0.000 0.447 29 K N 0.402 120.611 120.400 -0.318 0.000 2.360 29 K HA -0.103 4.211 4.320 -0.009 0.000 0.201 29 K C 2.066 178.607 176.600 -0.098 0.000 1.046 29 K CA 1.604 57.801 56.287 -0.150 0.000 0.945 29 K CB -0.160 32.298 32.500 -0.069 0.000 0.750 29 K HN 0.341 nan 8.250 nan 0.000 0.464 30 T N -1.280 113.202 114.554 -0.120 0.000 3.088 30 T HA 0.010 4.354 4.350 -0.009 0.000 0.259 30 T C 0.561 175.402 174.700 0.234 0.000 1.122 30 T CA -0.103 62.019 62.100 0.037 0.000 1.095 30 T CB -0.144 68.771 68.868 0.078 0.000 0.930 30 T HN -0.183 nan 8.240 nan 0.000 0.508 31 F N 4.329 124.310 119.950 0.051 0.000 2.504 31 F HA 0.375 4.896 4.527 -0.010 0.000 0.369 31 F C 1.542 177.380 175.800 0.063 0.000 1.082 31 F CA -1.453 56.590 58.000 0.072 0.000 1.216 31 F CB 0.013 39.049 39.000 0.060 0.000 1.108 31 F HN 0.211 nan 8.300 nan 0.000 0.554 32 T N 0.091 114.801 114.554 0.260 0.000 2.814 32 T HA 0.203 4.547 4.350 -0.009 0.000 0.284 32 T C 1.093 175.842 174.700 0.083 0.000 0.998 32 T CA -0.515 61.675 62.100 0.150 0.000 0.935 32 T CB 0.747 69.702 68.868 0.145 0.000 1.167 32 T HN 0.659 nan 8.240 nan 0.000 0.545 33 Q N -0.093 119.728 119.800 0.033 0.000 2.364 33 Q HA -0.125 4.209 4.340 -0.009 0.000 0.207 33 Q C 0.815 176.763 176.000 -0.085 0.000 0.970 33 Q CA 1.446 57.244 55.803 -0.009 0.000 0.888 33 Q CB -0.331 28.403 28.738 -0.008 0.000 0.951 33 Q HN 0.641 nan 8.270 nan 0.000 0.469 34 D N 0.956 121.259 120.400 -0.162 0.000 2.347 34 D HA 0.039 4.673 4.640 -0.009 0.000 0.215 34 D C 0.087 176.113 176.300 -0.456 0.000 0.976 34 D CA 0.226 53.990 54.000 -0.392 0.000 0.884 34 D CB 0.381 40.765 40.800 -0.692 0.000 0.915 34 D HN 0.074 nan 8.370 nan 0.000 0.526 35 V N 2.217 121.979 119.914 -0.254 0.000 2.572 35 V HA 0.065 4.179 4.120 -0.009 0.000 0.291 35 V C 0.525 176.498 176.094 -0.202 0.000 1.039 35 V CA -0.142 62.016 62.300 -0.237 0.000 1.055 35 V CB 1.127 32.722 31.823 -0.380 0.000 0.969 35 V HN -0.015 nan 8.190 nan 0.000 0.482 36 L N 5.902 127.024 121.223 -0.168 0.000 2.282 36 L HA 0.609 4.944 4.340 -0.009 0.000 0.288 36 L C 0.542 177.355 176.870 -0.095 0.000 1.033 36 L CA -0.302 54.474 54.840 -0.107 0.000 0.807 36 L CB 1.612 43.626 42.059 -0.075 0.000 1.209 36 L HN 0.807 nan 8.230 nan 0.000 0.423 37 T N -2.044 112.479 114.554 -0.053 0.000 2.844 37 T HA 0.683 5.028 4.350 -0.009 0.000 0.274 37 T C 0.747 175.460 174.700 0.021 0.000 0.991 37 T CA -0.158 61.939 62.100 -0.004 0.000 0.983 37 T CB 1.671 70.571 68.868 0.053 0.000 1.310 37 T HN 0.905 nan 8.240 nan 0.000 0.596 38 G N 0.344 109.173 108.800 0.049 0.000 2.212 38 G HA2 -0.148 3.806 3.960 -0.009 0.000 0.255 38 G HA3 -0.148 3.806 3.960 -0.009 0.000 0.255 38 G C 0.258 175.180 174.900 0.035 0.000 1.062 38 G CA 0.304 45.427 45.100 0.039 0.000 0.815 38 G HN 1.460 nan 8.290 nan 0.000 0.497 39 L N -3.345 117.915 121.223 0.061 0.000 3.184 39 L HA 0.647 4.982 4.340 -0.009 0.000 0.283 39 L C 1.534 178.473 176.870 0.114 0.000 1.218 39 L CA 0.001 54.881 54.840 0.067 0.000 1.028 39 L CB -0.042 42.051 42.059 0.056 0.000 1.400 39 L HN 1.390 nan 8.230 nan 0.000 0.591 40 G N 1.443 110.305 108.800 0.103 0.000 2.561 40 G HA2 -0.430 3.525 3.960 -0.009 0.000 0.289 40 G HA3 -0.430 3.525 3.960 -0.009 0.000 0.289 40 G C 0.784 175.753 174.900 0.114 0.000 1.169 40 G CA 0.675 45.832 45.100 0.095 0.000 0.980 40 G HN 0.244 nan 8.290 nan 0.000 0.550 41 S N -0.312 115.449 115.700 0.103 0.000 2.419 41 S HA 0.004 4.469 4.470 -0.009 0.000 0.233 41 S C 2.037 176.694 174.600 0.096 0.000 1.016 41 S CA 1.907 60.156 58.200 0.082 0.000 0.974 41 S CB -0.414 62.825 63.200 0.065 0.000 0.786 41 S HN 0.843 nan 8.310 nan 0.000 0.492 42 F N 1.687 121.650 119.950 0.022 0.000 2.091 42 F HA 0.172 4.694 4.527 -0.009 0.000 0.299 42 F C 1.225 177.041 175.800 0.027 0.000 1.103 42 F CA 1.687 59.699 58.000 0.020 0.000 1.228 42 F CB -0.505 38.503 39.000 0.013 0.000 0.984 42 F HN 0.370 nan 8.300 nan 0.000 0.477 43 G N -0.811 108.004 108.800 0.026 0.000 2.250 43 G HA2 0.177 4.131 3.960 -0.009 0.000 0.252 43 G HA3 0.177 4.131 3.960 -0.009 0.000 0.252 43 G C -1.052 173.957 174.900 0.181 0.000 1.325 43 G CA -0.363 44.713 45.100 -0.040 0.000 1.091 43 G HN 0.436 nan 8.290 nan 0.000 0.476 44 S N -0.841 114.923 115.700 0.108 0.000 2.689 44 S HA 0.876 5.341 4.470 -0.009 0.000 0.306 44 S C -0.072 174.616 174.600 0.145 0.000 1.104 44 S CA -0.688 57.544 58.200 0.052 0.000 0.973 44 S CB 1.538 64.579 63.200 -0.266 0.000 1.121 44 S HN 0.685 nan 8.310 nan 0.000 0.523 45 L N 0.723 121.990 121.223 0.074 0.000 2.286 45 L HA 0.610 4.944 4.340 -0.009 0.000 0.265 45 L C -1.446 175.481 176.870 0.094 0.000 1.012 45 L CA -0.901 54.003 54.840 0.107 0.000 0.818 45 L CB 1.036 43.121 42.059 0.044 0.000 1.337 45 L HN 0.679 nan 8.230 nan 0.000 0.438 46 Y N 0.432 120.718 120.300 -0.023 0.000 2.327 46 Y HA 0.296 4.841 4.550 -0.009 0.000 0.325 46 Y C -0.002 175.886 175.900 -0.020 0.000 0.999 46 Y CA -0.496 57.584 58.100 -0.033 0.000 1.195 46 Y CB 1.944 40.393 38.460 -0.018 0.000 1.132 46 Y HN 0.528 nan 8.280 nan 0.000 0.455 47 S N 5.754 121.229 115.700 -0.375 0.000 2.531 47 S HA 0.237 4.701 4.470 -0.009 0.000 0.279 47 S C 0.605 175.071 174.600 -0.224 0.000 1.305 47 S CA -0.336 57.724 58.200 -0.235 0.000 1.058 47 S CB 0.386 63.461 63.200 -0.208 0.000 0.899 47 S HN 0.890 nan 8.310 nan 0.000 0.493 48 L N 4.909 126.113 121.223 -0.032 0.000 2.592 48 L HA 0.191 4.525 4.340 -0.009 0.000 0.227 48 L C 2.396 179.281 176.870 0.025 0.000 1.127 48 L CA 0.035 54.902 54.840 0.044 0.000 0.884 48 L CB -0.266 41.838 42.059 0.074 0.000 1.065 48 L HN 0.746 nan 8.230 nan 0.000 0.457 49 K N 0.881 121.273 120.400 -0.013 0.000 2.059 49 K HA -0.243 4.072 4.320 -0.009 0.000 0.212 49 K C 1.735 178.349 176.600 0.024 0.000 1.050 49 K CA 1.691 57.978 56.287 0.001 0.000 0.927 49 K CB 0.067 32.556 32.500 -0.019 0.000 0.714 49 K HN 0.368 nan 8.250 nan 0.000 0.447 50 N N 0.834 119.543 118.700 0.015 0.000 2.120 50 N HA -0.148 4.586 4.740 -0.009 0.000 0.188 50 N C 1.886 177.464 175.510 0.114 0.000 1.024 50 N CA 1.114 54.192 53.050 0.046 0.000 0.852 50 N CB -0.197 38.308 38.487 0.029 0.000 1.003 50 N HN 0.168 nan 8.380 nan 0.000 0.424 51 I N 2.246 122.908 120.570 0.153 0.000 2.091 51 I HA -0.270 3.895 4.170 -0.009 0.000 0.239 51 I C 2.404 178.700 176.117 0.297 0.000 1.061 51 I CA 1.045 62.503 61.300 0.262 0.000 1.317 51 I CB -1.163 36.928 38.000 0.151 0.000 1.031 51 I HN 0.103 nan 8.210 nan 0.000 0.401 52 I N 0.407 121.074 120.570 0.162 0.000 2.194 52 I HA -0.369 3.796 4.170 -0.009 0.000 0.246 52 I C 2.405 178.601 176.117 0.132 0.000 1.093 52 I CA 1.383 62.765 61.300 0.136 0.000 1.355 52 I CB -0.612 37.432 38.000 0.074 0.000 1.046 52 I HN 0.405 nan 8.210 nan 0.000 0.413 53 N N 1.335 120.094 118.700 0.098 0.000 2.061 53 N HA -0.202 4.533 4.740 -0.009 0.000 0.193 53 N C 1.136 176.673 175.510 0.045 0.000 1.030 53 N CA 1.651 54.737 53.050 0.059 0.000 0.856 53 N CB -0.289 38.221 38.487 0.039 0.000 1.023 53 N HN 0.539 nan 8.380 nan 0.000 0.424 54 N N -1.221 117.510 118.700 0.053 0.000 2.383 54 N HA 0.022 4.756 4.740 -0.009 0.000 0.192 54 N C -0.767 174.528 175.510 -0.357 0.000 1.141 54 N CA 0.017 52.985 53.050 -0.136 0.000 0.851 54 N CB 0.340 38.708 38.487 -0.199 0.000 0.976 54 N HN 0.201 nan 8.380 nan 0.000 0.465 55 Y N -0.576 119.742 120.300 0.030 0.000 2.421 55 Y HA 0.197 4.741 4.550 -0.010 0.000 0.339 55 Y C 0.361 176.276 175.900 0.024 0.000 0.996 55 Y CA -1.132 56.986 58.100 0.030 0.000 1.046 55 Y CB 1.642 40.122 38.460 0.033 0.000 1.226 55 Y HN -0.202 nan 8.280 nan 0.000 0.445 56 D N 1.065 121.557 120.400 0.153 0.000 2.075 56 D HA -0.104 4.531 4.640 -0.009 0.000 0.196 56 D C -0.048 176.311 176.300 0.099 0.000 0.985 56 D CA 1.916 55.974 54.000 0.098 0.000 0.834 56 D CB 0.090 40.931 40.800 0.069 0.000 0.987 56 D HN 0.684 nan 8.370 nan 0.000 0.452 57 D N -0.140 120.323 120.400 0.106 0.000 2.400 57 D HA 0.196 4.831 4.640 -0.009 0.000 0.272 57 D C -2.746 173.593 176.300 0.064 0.000 1.220 57 D CA -1.978 52.066 54.000 0.073 0.000 0.897 57 D CB 1.028 41.857 40.800 0.048 0.000 1.134 57 D HN 0.027 nan 8.370 nan 0.000 0.507 58 P HA 0.031 nan 4.420 nan 0.000 0.265 58 P C -0.255 177.001 177.300 -0.074 0.000 1.193 58 P CA -0.271 62.785 63.100 -0.074 0.000 0.765 58 P CB 1.313 32.935 31.700 -0.130 0.000 0.823 59 V N 4.875 124.728 119.914 -0.101 0.000 2.495 59 V HA 0.218 4.332 4.120 -0.009 0.000 0.298 59 V C 0.381 176.420 176.094 -0.092 0.000 1.031 59 V CA -0.900 61.361 62.300 -0.066 0.000 0.871 59 V CB 1.685 33.489 31.823 -0.031 0.000 0.988 59 V HN 0.400 nan 8.190 nan 0.000 0.432 60 L N 7.122 128.304 121.223 -0.068 0.000 2.278 60 L HA 0.579 4.913 4.340 -0.009 0.000 0.287 60 L C -0.153 176.686 176.870 -0.052 0.000 1.072 60 L CA 0.267 55.066 54.840 -0.068 0.000 0.819 60 L CB 1.235 43.263 42.059 -0.050 0.000 1.176 60 L HN 0.614 nan 8.230 nan 0.000 0.435 61 V N 2.761 122.642 119.914 -0.056 0.000 2.495 61 V HA 0.708 4.822 4.120 -0.009 0.000 0.298 61 V C -0.578 175.489 176.094 -0.045 0.000 1.031 61 V CA -0.555 61.720 62.300 -0.041 0.000 0.871 61 V CB 1.546 33.349 31.823 -0.033 0.000 0.988 61 V HN 0.849 nan 8.190 nan 0.000 0.432 62 Q N 2.463 122.241 119.800 -0.037 0.000 2.421 62 Q HA 0.783 5.118 4.340 -0.009 0.000 0.280 62 Q C -1.074 174.906 176.000 -0.033 0.000 1.085 62 Q CA -0.643 55.136 55.803 -0.041 0.000 0.807 62 Q CB 2.540 31.253 28.738 -0.041 0.000 1.405 62 Q HN 0.935 nan 8.270 nan 0.000 0.419 63 S N 1.243 116.921 115.700 -0.037 0.000 2.536 63 S HA 0.648 5.113 4.470 -0.009 0.000 0.271 63 S C -1.778 172.805 174.600 -0.028 0.000 1.134 63 S CA -0.577 57.608 58.200 -0.026 0.000 0.897 63 S CB 1.134 64.321 63.200 -0.021 0.000 1.094 63 S HN 0.601 nan 8.310 nan 0.000 0.473 64 I N 3.391 123.948 120.570 -0.020 0.000 2.433 64 I HA 0.662 4.826 4.170 -0.009 0.000 0.292 64 I C -1.389 174.728 176.117 0.000 0.000 1.001 64 I CA -0.176 61.110 61.300 -0.024 0.000 1.119 64 I CB 1.343 39.320 38.000 -0.038 0.000 1.289 64 I HN 0.612 nan 8.210 nan 0.000 0.438 65 D N 3.855 124.263 120.400 0.013 0.000 2.623 65 D HA 0.552 5.187 4.640 -0.009 0.000 0.241 65 D C -0.851 175.479 176.300 0.049 0.000 1.241 65 D CA -0.133 53.889 54.000 0.037 0.000 0.788 65 D CB 2.452 43.282 40.800 0.050 0.000 1.413 65 D HN 0.685 nan 8.370 nan 0.000 0.429 66 G N -0.931 107.905 108.800 0.060 0.000 2.820 66 G HA2 0.503 4.457 3.960 -0.009 0.000 0.291 66 G HA3 0.503 4.457 3.960 -0.009 0.000 0.291 66 G C 0.648 175.598 174.900 0.082 0.000 1.323 66 G CA -0.192 44.949 45.100 0.068 0.000 1.055 66 G HN 0.497 nan 8.290 nan 0.000 0.520 67 V N -2.681 117.279 119.914 0.076 0.000 3.578 67 V HA 0.580 4.694 4.120 -0.009 0.000 0.290 67 V C 1.224 177.359 176.094 0.069 0.000 1.376 67 V CA 0.901 63.250 62.300 0.081 0.000 1.083 67 V CB -0.854 31.004 31.823 0.059 0.000 0.911 67 V HN 2.183 nan 8.190 nan 0.000 0.433 68 G N 1.723 110.565 108.800 0.071 0.000 2.632 68 G HA2 -0.261 3.693 3.960 -0.009 0.000 0.224 68 G HA3 -0.261 3.693 3.960 -0.009 0.000 0.224 68 G C 0.575 175.510 174.900 0.058 0.000 1.341 68 G CA 0.577 45.727 45.100 0.083 0.000 0.880 68 G HN 1.401 nan 8.290 nan 0.000 0.566 69 T N -1.260 113.351 114.554 0.095 0.000 3.148 69 T HA 0.195 4.539 4.350 -0.009 0.000 0.253 69 T C 1.840 176.561 174.700 0.035 0.000 1.134 69 T CA 1.506 63.663 62.100 0.095 0.000 1.051 69 T CB 0.112 69.071 68.868 0.152 0.000 0.959 69 T HN 0.800 nan 8.240 nan 0.000 0.525 70 K N 1.678 121.983 120.400 -0.159 0.000 2.160 70 K HA -0.202 4.113 4.320 -0.009 0.000 0.206 70 K C 2.358 178.846 176.600 -0.188 0.000 1.047 70 K CA 1.909 57.916 56.287 -0.467 0.000 0.930 70 K CB -0.670 31.291 32.500 -0.897 0.000 0.720 70 K HN 0.653 nan 8.250 nan 0.000 0.450 71 T N -1.181 113.323 114.554 -0.082 0.000 2.803 71 T HA -0.163 4.182 4.350 -0.009 0.000 0.269 71 T C 1.611 176.307 174.700 -0.006 0.000 1.052 71 T CA 1.374 63.461 62.100 -0.021 0.000 1.136 71 T CB -0.170 68.707 68.868 0.014 0.000 0.864 71 T HN 0.298 nan 8.240 nan 0.000 0.467 72 K N 0.592 121.000 120.400 0.012 0.000 2.097 72 K HA 0.028 4.342 4.320 -0.009 0.000 0.205 72 K C 2.367 178.954 176.600 -0.022 0.000 1.050 72 K CA 1.165 57.466 56.287 0.024 0.000 0.938 72 K CB -0.366 32.176 32.500 0.069 0.000 0.718 72 K HN 0.267 nan 8.250 nan 0.000 0.442 73 V N 1.322 121.227 119.914 -0.015 0.000 2.358 73 V HA -0.219 3.896 4.120 -0.009 0.000 0.246 73 V C 2.363 178.343 176.094 -0.191 0.000 1.047 73 V CA 1.931 64.201 62.300 -0.049 0.000 1.035 73 V CB -0.672 31.198 31.823 0.079 0.000 0.658 73 V HN 0.322 nan 8.190 nan 0.000 0.452 74 A N -0.158 122.530 122.820 -0.221 0.000 1.908 74 A HA -0.090 4.225 4.320 -0.009 0.000 0.218 74 A C 1.574 178.812 177.584 -0.576 0.000 1.181 74 A CA 1.470 53.245 52.037 -0.436 0.000 0.627 74 A CB -0.603 18.168 19.000 -0.382 0.000 0.818 74 A HN 0.323 nan 8.150 nan 0.000 0.445 78 G N 1.928 110.524 108.800 -0.341 0.000 2.221 78 G HA2 -0.232 3.722 3.960 -0.009 0.000 0.265 78 G HA3 -0.232 3.722 3.960 -0.009 0.000 0.265 78 G C -0.430 174.283 174.900 -0.313 0.000 1.041 78 G CA 0.740 45.719 45.100 -0.203 0.000 0.807 78 G HN 0.624 nan 8.290 nan 0.000 0.502 79 K N -1.099 118.880 120.400 -0.702 0.000 2.507 79 K HA 0.615 4.929 4.320 -0.009 0.000 0.252 79 K C -0.248 175.956 176.600 -0.660 0.000 0.943 79 K CA -0.875 55.141 56.287 -0.451 0.000 0.808 79 K CB 1.123 33.466 32.500 -0.261 0.000 1.142 79 K HN 0.038 nan 8.250 nan 0.000 0.426 80 F N 0.156 120.089 119.950 -0.028 0.000 2.834 80 F HA 0.118 4.640 4.527 -0.009 0.000 0.332 80 F C 2.052 177.846 175.800 -0.011 0.000 1.056 80 F CA -0.289 57.699 58.000 -0.020 0.000 1.178 80 F CB 0.553 39.546 39.000 -0.012 0.000 1.037 80 F HN 0.612 nan 8.300 nan 0.000 0.580 81 E N 1.038 121.312 120.200 0.124 0.000 2.051 81 E HA -0.199 4.145 4.350 -0.009 0.000 0.192 81 E C 1.554 178.193 176.600 0.065 0.000 0.991 81 E CA 1.554 57.997 56.400 0.072 0.000 0.799 81 E CB 0.002 29.713 29.700 0.019 0.000 0.748 81 E HN 0.213 nan 8.360 nan 0.000 0.449 82 N N 0.743 119.457 118.700 0.023 0.000 2.272 82 N HA -0.171 4.564 4.740 -0.009 0.000 0.185 82 N C 1.775 177.335 175.510 0.083 0.000 1.014 82 N CA 0.607 53.669 53.050 0.020 0.000 0.870 82 N CB -0.281 38.185 38.487 -0.035 0.000 0.975 82 N HN 0.196 nan 8.380 nan 0.000 0.433 83 L N 0.577 121.843 121.223 0.072 0.000 2.093 83 L HA 0.065 4.400 4.340 -0.009 0.000 0.208 83 L C 2.056 179.001 176.870 0.123 0.000 1.085 83 L CA 1.348 56.239 54.840 0.085 0.000 0.755 83 L CB -0.847 41.265 42.059 0.089 0.000 0.904 83 L HN 0.124 nan 8.230 nan 0.000 0.435 84 G N -1.764 107.117 108.800 0.135 0.000 2.418 84 G HA2 -0.359 3.595 3.960 -0.009 0.000 0.217 84 G HA3 -0.359 3.595 3.960 -0.009 0.000 0.217 84 G C 1.582 176.553 174.900 0.118 0.000 1.158 84 G CA 0.945 46.119 45.100 0.124 0.000 0.771 84 G HN 0.491 nan 8.290 nan 0.000 0.545 85 Y N 1.511 121.809 120.300 -0.003 0.000 2.181 85 Y HA -0.137 4.407 4.550 -0.010 0.000 0.288 85 Y C 2.639 178.548 175.900 0.015 0.000 1.146 85 Y CA 1.731 59.814 58.100 -0.028 0.000 1.164 85 Y CB 0.072 38.501 38.460 -0.052 0.000 0.982 85 Y HN 0.156 nan 8.280 nan 0.000 0.515 86 D N 0.242 120.797 120.400 0.259 0.000 2.133 86 D HA -0.243 4.392 4.640 -0.009 0.000 0.192 86 D C 2.121 178.471 176.300 0.082 0.000 1.001 86 D CA 1.657 55.767 54.000 0.184 0.000 0.844 86 D CB -0.536 40.352 40.800 0.146 0.000 0.944 86 D HN 0.364 nan 8.370 nan 0.000 0.447 87 L N 0.046 121.327 121.223 0.096 0.000 2.017 87 L HA -0.143 4.192 4.340 -0.009 0.000 0.208 87 L C 2.217 179.113 176.870 0.044 0.000 1.073 87 L CA 1.402 56.310 54.840 0.113 0.000 0.745 87 L CB -0.754 41.425 42.059 0.201 0.000 0.894 87 L HN -0.041 nan 8.230 nan 0.000 0.432 88 F N -0.370 119.419 119.950 -0.267 0.000 2.069 88 F HA -0.249 4.272 4.527 -0.009 0.000 0.298 88 F C 2.500 178.034 175.800 -0.444 0.000 1.113 88 F CA 2.039 59.654 58.000 -0.641 0.000 1.214 88 F CB -0.473 37.998 39.000 -0.881 0.000 0.978 88 F HN 0.095 nan 8.300 nan 0.000 0.474 89 S N 0.404 115.955 115.700 -0.247 0.000 2.368 89 S HA -0.140 4.324 4.470 -0.009 0.000 0.224 89 S C 2.295 176.554 174.600 -0.568 0.000 1.029 89 S CA 0.940 58.907 58.200 -0.389 0.000 0.988 89 S CB -0.872 62.142 63.200 -0.309 0.000 0.838 89 S HN 0.542 nan 8.310 nan 0.000 0.462 90 A N 1.529 124.062 122.820 -0.479 0.000 1.908 90 A HA 0.009 4.323 4.320 -0.009 0.000 0.218 90 A C 2.299 179.816 177.584 -0.111 0.000 1.181 90 A CA 1.879 53.764 52.037 -0.252 0.000 0.627 90 A CB -0.977 18.015 19.000 -0.013 0.000 0.818 90 A HN 0.528 nan 8.150 nan 0.000 0.445 91 A N -1.425 121.300 122.820 -0.158 0.000 1.874 91 A HA 0.029 4.343 4.320 -0.009 0.000 0.214 91 A C 2.301 179.748 177.584 -0.229 0.000 1.189 91 A CA 2.004 53.970 52.037 -0.119 0.000 0.615 91 A CB -1.138 17.852 19.000 -0.016 0.000 0.830 91 A HN 0.406 nan 8.150 nan 0.000 0.443 92 T N 1.030 115.307 114.554 -0.461 0.000 2.746 92 T HA -0.124 4.220 4.350 -0.009 0.000 0.267 92 T C 1.740 176.253 174.700 -0.312 0.000 1.039 92 T CA 1.432 63.236 62.100 -0.493 0.000 1.142 92 T CB -0.413 67.905 68.868 -0.916 0.000 0.866 92 T HN 0.433 nan 8.240 nan 0.000 0.444 93 N N 1.483 119.969 118.700 -0.357 0.000 2.289 93 N HA -0.088 4.646 4.740 -0.009 0.000 0.184 93 N C 1.290 176.612 175.510 -0.313 0.000 1.016 93 N CA 0.843 53.647 53.050 -0.410 0.000 0.872 93 N CB -0.318 37.645 38.487 -0.872 0.000 0.973 93 N HN 0.361 nan 8.380 nan 0.000 0.433 94 D N 0.434 120.738 120.400 -0.160 0.000 2.312 94 D HA -0.011 4.623 4.640 -0.009 0.000 0.211 94 D C 1.921 178.214 176.300 -0.012 0.000 0.964 94 D CA 0.293 54.299 54.000 0.010 0.000 0.877 94 D CB 0.223 41.072 40.800 0.082 0.000 0.924 94 D HN 0.533 nan 8.370 nan 0.000 0.515 95 I N -3.286 117.250 120.570 -0.056 0.000 3.708 95 I HA 0.024 4.188 4.170 -0.009 0.000 0.302 95 I C 1.815 177.918 176.117 -0.025 0.000 1.255 95 I CA 0.055 61.333 61.300 -0.036 0.000 1.362 95 I CB 0.045 38.015 38.000 -0.050 0.000 1.100 95 I HN -0.305 nan 8.210 nan 0.000 0.434 96 V N 2.859 122.748 119.914 -0.042 0.000 2.469 96 V HA -0.166 3.949 4.120 -0.009 0.000 0.251 96 V C 1.938 178.043 176.094 0.019 0.000 1.064 96 V CA 1.476 63.771 62.300 -0.008 0.000 1.066 96 V CB -0.785 31.030 31.823 -0.014 0.000 0.667 96 V HN 0.526 nan 8.190 nan 0.000 0.461 100 A N 0.720 123.575 122.820 0.058 0.000 2.407 100 A HA 0.623 4.938 4.320 -0.009 0.000 0.248 100 A C 0.400 178.015 177.584 0.051 0.000 1.082 100 A CA -0.072 51.990 52.037 0.043 0.000 0.785 100 A CB 0.574 19.575 19.000 0.001 0.000 1.020 100 A HN 0.252 nan 8.150 nan 0.000 0.489 101 K N 2.966 123.400 120.400 0.057 0.000 2.267 101 K HA 0.363 4.678 4.320 -0.009 0.000 0.282 101 K C -2.721 173.878 176.600 -0.002 0.000 1.078 101 K CA -1.850 54.462 56.287 0.040 0.000 0.903 101 K CB 0.539 33.093 32.500 0.090 0.000 1.111 101 K HN 0.324 nan 8.250 nan 0.000 0.475 102 P HA -0.008 nan 4.420 nan 0.000 0.268 102 P C 0.043 177.331 177.300 -0.020 0.000 1.204 102 P CA 0.081 63.166 63.100 -0.025 0.000 0.768 102 P CB 0.496 32.191 31.700 -0.009 0.000 0.842 103 I N -0.071 120.454 120.570 -0.075 0.000 4.398 103 I HA 0.257 4.421 4.170 -0.009 0.000 0.310 103 I C 0.278 176.229 176.117 -0.277 0.000 1.232 103 I CA 0.036 61.239 61.300 -0.162 0.000 1.312 103 I CB 0.483 38.333 38.000 -0.249 0.000 1.347 103 I HN 0.281 nan 8.210 nan 0.000 0.454 104 T N -1.324 113.098 114.554 -0.219 0.000 2.896 104 T HA 0.664 5.008 4.350 -0.009 0.000 0.297 104 T C -1.321 173.436 174.700 0.095 0.000 1.108 104 T CA -0.478 61.543 62.100 -0.132 0.000 1.004 104 T CB 2.768 71.479 68.868 -0.262 0.000 1.159 104 T HN 0.173 nan 8.240 nan 0.000 0.499 105 F N 1.402 121.343 119.950 -0.015 0.000 2.578 105 F HA 0.797 5.318 4.527 -0.010 0.000 0.311 105 F C -2.219 173.594 175.800 0.022 0.000 1.094 105 F CA -1.390 56.624 58.000 0.022 0.000 0.923 105 F CB 1.606 40.700 39.000 0.156 0.000 1.230 105 F HN 0.687 nan 8.300 nan 0.000 0.450 106 L N 4.875 125.705 121.223 -0.656 0.000 2.371 106 L HA 0.569 4.903 4.340 -0.009 0.000 0.262 106 L C -1.246 175.159 176.870 -0.774 0.000 1.006 106 L CA -0.585 53.955 54.840 -0.500 0.000 0.818 106 L CB 2.238 44.134 42.059 -0.273 0.000 1.354 106 L HN 0.645 nan 8.230 nan 0.000 0.415 107 D N 0.031 120.195 120.400 -0.393 0.000 2.661 107 D HA 0.307 4.941 4.640 -0.009 0.000 0.228 107 D C -1.669 174.608 176.300 -0.039 0.000 1.183 107 D CA -0.407 53.441 54.000 -0.254 0.000 0.844 107 D CB 2.488 43.223 40.800 -0.109 0.000 1.555 107 D HN 0.401 nan 8.370 nan 0.000 0.453 108 Y N 1.124 121.354 120.300 -0.117 0.000 2.346 108 Y HA 0.452 4.996 4.550 -0.009 0.000 0.332 108 Y C -1.749 174.115 175.900 -0.061 0.000 0.985 108 Y CA -0.591 57.465 58.100 -0.072 0.000 1.112 108 Y CB 1.709 40.128 38.460 -0.068 0.000 1.170 108 Y HN 0.328 nan 8.280 nan 0.000 0.447 109 V N 5.714 125.421 119.914 -0.345 0.000 2.444 109 V HA 0.828 4.943 4.120 -0.009 0.000 0.294 109 V C -0.371 175.457 176.094 -0.443 0.000 1.022 109 V CA -0.636 61.483 62.300 -0.301 0.000 0.850 109 V CB 1.243 32.927 31.823 -0.231 0.000 0.992 109 V HN 0.904 nan 8.190 nan 0.000 0.426 110 A N 4.301 126.887 122.820 -0.390 0.000 2.337 110 A HA 0.854 5.168 4.320 -0.009 0.000 0.329 110 A C -0.571 176.614 177.584 -0.665 0.000 1.146 110 A CA -0.519 51.333 52.037 -0.309 0.000 0.800 110 A CB 0.792 19.814 19.000 0.036 0.000 1.220 110 A HN 0.934 nan 8.150 nan 0.000 0.472 111 H N 1.159 120.014 119.070 -0.358 0.000 2.637 111 H HA 0.160 4.710 4.556 -0.009 0.000 0.363 111 H C -0.064 175.144 175.328 -0.200 0.000 1.131 111 H CA -0.429 55.418 56.048 -0.335 0.000 1.183 111 H CB 2.277 31.915 29.762 -0.205 0.000 1.637 111 H HN 0.902 nan 8.280 nan 0.000 0.531 112 D N 1.664 122.046 120.400 -0.030 0.000 2.116 112 D HA -0.176 4.458 4.640 -0.009 0.000 0.193 112 D C 0.271 176.626 176.300 0.092 0.000 0.998 112 D CA 1.645 55.724 54.000 0.131 0.000 0.836 112 D CB 0.452 41.324 40.800 0.120 0.000 0.951 112 D HN 0.293 nan 8.370 nan 0.000 0.449 113 K N -0.238 120.197 120.400 0.057 0.000 2.565 113 K HA 0.335 4.650 4.320 -0.009 0.000 0.249 113 K C -1.669 174.888 176.600 -0.071 0.000 0.958 113 K CA -0.555 55.734 56.287 0.003 0.000 0.806 113 K CB 1.211 33.709 32.500 -0.003 0.000 1.194 113 K HN 0.077 nan 8.250 nan 0.000 0.434 114 L N 3.755 124.863 121.223 -0.191 0.000 2.315 114 L HA 0.383 4.717 4.340 -0.009 0.000 0.283 114 L C -0.818 175.850 176.870 -0.337 0.000 1.089 114 L CA -0.042 54.490 54.840 -0.514 0.000 0.833 114 L CB 0.539 42.244 42.059 -0.590 0.000 1.170 114 L HN 0.720 nan 8.230 nan 0.000 0.442 115 D N 6.795 126.999 120.400 -0.326 0.000 2.349 115 D HA 0.316 4.950 4.640 -0.009 0.000 0.232 115 D C -1.895 174.273 176.300 -0.219 0.000 1.071 115 D CA -2.219 51.655 54.000 -0.209 0.000 0.832 115 D CB 2.132 42.840 40.800 -0.154 0.000 1.086 115 D HN 0.274 nan 8.370 nan 0.000 0.504 116 P HA -0.048 nan 4.420 nan 0.000 0.221 116 P C 0.884 178.122 177.300 -0.104 0.000 1.145 116 P CA 0.872 63.889 63.100 -0.139 0.000 0.795 116 P CB 0.313 31.951 31.700 -0.102 0.000 0.775 117 A N -1.023 121.741 122.820 -0.093 0.000 1.968 117 A HA -0.042 4.273 4.320 -0.009 0.000 0.217 117 A C 1.377 178.911 177.584 -0.082 0.000 1.169 117 A CA 0.628 52.629 52.037 -0.061 0.000 0.638 117 A CB -1.052 17.924 19.000 -0.039 0.000 0.812 117 A HN 0.102 nan 8.150 nan 0.000 0.446 121 E N 1.592 121.814 120.200 0.037 0.000 2.072 121 E HA 0.008 4.353 4.350 -0.009 0.000 0.190 121 E C 2.338 178.971 176.600 0.054 0.000 0.982 121 E CA 0.820 57.251 56.400 0.051 0.000 0.803 121 E CB -0.103 29.661 29.700 0.107 0.000 0.755 121 E HN 0.348 nan 8.360 nan 0.000 0.453 122 L N 0.375 121.632 121.223 0.057 0.000 2.012 122 L HA -0.186 4.148 4.340 -0.009 0.000 0.210 122 L C 2.523 179.426 176.870 0.054 0.000 1.073 122 L CA 1.002 55.886 54.840 0.073 0.000 0.748 122 L CB -0.539 41.548 42.059 0.047 0.000 0.891 122 L HN -0.001 nan 8.230 nan 0.000 0.431 123 V N -0.175 119.766 119.914 0.046 0.000 2.515 123 V HA -0.266 3.848 4.120 -0.009 0.000 0.250 123 V C 2.517 178.602 176.094 -0.015 0.000 1.058 123 V CA 1.621 63.952 62.300 0.052 0.000 1.064 123 V CB -0.510 31.360 31.823 0.078 0.000 0.675 123 V HN 0.436 nan 8.190 nan 0.000 0.461 124 K N 0.574 120.907 120.400 -0.111 0.000 2.032 124 K HA -0.092 4.223 4.320 -0.009 0.000 0.209 124 K C 1.334 177.806 176.600 -0.213 0.000 1.048 124 K CA 1.352 57.390 56.287 -0.415 0.000 0.927 124 K CB -0.534 31.667 32.500 -0.498 0.000 0.712 124 K HN 0.527 nan 8.250 nan 0.000 0.441 128 K N 2.482 122.763 120.400 -0.198 0.000 2.026 128 K HA 0.010 4.324 4.320 -0.009 0.000 0.208 128 K C 2.066 178.500 176.600 -0.276 0.000 1.048 128 K CA 1.576 57.774 56.287 -0.148 0.000 0.929 128 K CB -0.352 32.138 32.500 -0.016 0.000 0.713 128 K HN 0.316 nan 8.250 nan 0.000 0.439 129 A N 0.927 123.399 122.820 -0.579 0.000 1.902 129 A HA -0.173 4.142 4.320 -0.009 0.000 0.217 129 A C 2.473 179.293 177.584 -1.273 0.000 1.181 129 A CA 1.677 53.021 52.037 -1.155 0.000 0.623 129 A CB -1.064 16.870 19.000 -1.777 0.000 0.818 129 A HN 0.586 nan 8.150 nan 0.000 0.443 130 C N -1.093 117.498 119.300 -1.182 0.000 2.413 130 C HA 0.014 4.468 4.460 -0.009 0.000 0.276 130 C C 3.331 178.091 174.990 -0.384 0.000 1.236 130 C CA 0.978 59.517 59.018 -0.799 0.000 1.735 130 C CB -1.321 26.198 27.740 -0.369 0.000 2.031 130 C HN 0.703 nan 8.230 nan 0.000 0.474 131 A N 1.018 123.671 122.820 -0.278 0.000 2.015 131 A HA -0.177 4.137 4.320 -0.009 0.000 0.219 131 A C 2.031 179.543 177.584 -0.120 0.000 1.163 131 A CA 1.690 53.644 52.037 -0.139 0.000 0.646 131 A CB -0.655 18.286 19.000 -0.100 0.000 0.806 131 A HN 0.858 nan 8.150 nan 0.000 0.448 132 E N -0.908 119.193 120.200 -0.165 0.000 2.482 132 E HA -0.061 4.283 4.350 -0.009 0.000 0.196 132 E C 1.051 177.605 176.600 -0.076 0.000 1.047 132 E CA 0.964 57.307 56.400 -0.095 0.000 0.869 132 E CB -0.493 29.167 29.700 -0.066 0.000 0.836 132 E HN 0.718 nan 8.360 nan 0.000 0.520 133 C N -1.774 117.460 119.300 -0.110 0.000 3.365 133 C HA 0.753 5.207 4.460 -0.009 0.000 0.266 133 C C 1.343 176.315 174.990 -0.030 0.000 1.631 133 C CA -0.212 58.775 59.018 -0.052 0.000 1.789 133 C CB -0.248 27.481 27.740 -0.019 0.000 3.088 133 C HN 0.465 nan 8.230 nan 0.000 0.547 134 G N 1.220 110.004 108.800 -0.027 0.000 2.147 134 G HA2 -0.154 3.800 3.960 -0.009 0.000 0.244 134 G HA3 -0.154 3.800 3.960 -0.009 0.000 0.244 134 G C -0.232 174.700 174.900 0.053 0.000 1.005 134 G CA 0.313 45.423 45.100 0.016 0.000 0.713 134 G HN 0.987 nan 8.290 nan 0.000 0.515 135 V N 0.745 120.682 119.914 0.039 0.000 2.472 135 V HA 0.656 4.771 4.120 -0.009 0.000 0.290 135 V C 0.654 176.818 176.094 0.116 0.000 1.037 135 V CA -0.243 62.111 62.300 0.090 0.000 0.908 135 V CB 1.865 33.800 31.823 0.186 0.000 0.985 135 V HN 0.343 nan 8.190 nan 0.000 0.454 136 S N 4.597 120.390 115.700 0.156 0.000 2.480 136 S HA 0.510 4.974 4.470 -0.009 0.000 0.286 136 S C -0.324 174.430 174.600 0.256 0.000 1.180 136 S CA -0.421 57.930 58.200 0.252 0.000 1.075 136 S CB 1.139 64.513 63.200 0.290 0.000 0.996 136 S HN 0.638 nan 8.310 nan 0.000 0.487 137 L N 5.298 126.723 121.223 0.337 0.000 2.334 137 L HA 0.267 4.601 4.340 -0.009 0.000 0.286 137 L C 0.834 177.891 176.870 0.312 0.000 1.108 137 L CA -0.327 54.709 54.840 0.326 0.000 0.875 137 L CB 0.290 42.526 42.059 0.295 0.000 1.246 137 L HN 0.697 nan 8.230 nan 0.000 0.439 138 V N 1.262 121.275 119.914 0.165 0.000 3.650 138 V HA 0.600 4.714 4.120 -0.009 0.000 0.271 138 V C 0.697 176.802 176.094 0.018 0.000 1.281 138 V CA 0.592 62.942 62.300 0.083 0.000 1.120 138 V CB -0.444 31.400 31.823 0.034 0.000 0.856 138 V HN 0.765 nan 8.190 nan 0.000 0.443 139 G N -1.960 106.834 108.800 -0.009 0.000 2.356 139 G HA2 0.638 4.592 3.960 -0.009 0.000 0.294 139 G HA3 0.638 4.592 3.960 -0.009 0.000 0.294 139 G C -0.685 174.158 174.900 -0.095 0.000 1.423 139 G CA 0.101 45.142 45.100 -0.098 0.000 0.806 139 G HN 1.031 nan 8.290 nan 0.000 0.527 140 G N -1.278 107.458 108.800 -0.107 0.000 2.554 140 G HA2 0.768 4.723 3.960 -0.009 0.000 0.306 140 G HA3 0.768 4.723 3.960 -0.009 0.000 0.306 140 G C -1.744 173.117 174.900 -0.066 0.000 1.320 140 G CA 0.311 45.364 45.100 -0.078 0.000 0.800 140 G HN 1.049 nan 8.290 nan 0.000 0.481 141 E N -1.262 118.900 120.200 -0.063 0.000 2.401 141 E HA 0.652 4.997 4.350 -0.009 0.000 0.280 141 E C -0.659 175.731 176.600 -0.350 0.000 1.039 141 E CA -0.255 56.084 56.400 -0.102 0.000 0.814 141 E CB 1.914 31.679 29.700 0.109 0.000 1.275 141 E HN 0.964 nan 8.360 nan 0.000 0.448 142 T N -0.192 114.158 114.554 -0.340 0.000 2.906 142 T HA 0.960 5.305 4.350 -0.009 0.000 0.295 142 T C -0.808 173.686 174.700 -0.344 0.000 1.075 142 T CA -0.430 61.432 62.100 -0.396 0.000 1.005 142 T CB 1.644 70.413 68.868 -0.166 0.000 1.136 142 T HN 0.738 nan 8.240 nan 0.000 0.498 143 A N 0.820 123.487 122.820 -0.256 0.000 2.475 143 A HA 0.847 5.162 4.320 -0.009 0.000 0.301 143 A C -0.581 177.034 177.584 0.052 0.000 1.059 143 A CA -0.810 51.203 52.037 -0.039 0.000 0.710 143 A CB 1.854 20.917 19.000 0.105 0.000 1.288 143 A HN 1.078 nan 8.150 nan 0.000 0.408 147 G N 0.908 109.741 108.800 0.055 0.000 2.484 147 G HA2 0.070 4.024 3.960 -0.009 0.000 0.218 147 G HA3 0.070 4.024 3.960 -0.009 0.000 0.218 147 G C 1.263 176.143 174.900 -0.033 0.000 1.130 147 G CA 1.190 46.299 45.100 0.015 0.000 0.784 147 G HN 0.223 nan 8.290 nan 0.000 0.543 148 V N -0.568 119.301 119.914 -0.075 0.000 2.446 148 V HA 0.155 4.270 4.120 -0.009 0.000 0.244 148 V C 0.700 176.531 176.094 -0.438 0.000 1.039 148 V CA 0.589 62.714 62.300 -0.290 0.000 1.045 148 V CB -0.414 31.153 31.823 -0.426 0.000 0.681 148 V HN 0.259 nan 8.190 nan 0.000 0.459 149 Y N 0.454 120.773 120.300 0.032 0.000 2.387 149 Y HA 0.469 5.013 4.550 -0.010 0.000 0.330 149 Y C 0.745 176.664 175.900 0.031 0.000 1.133 149 Y CA -1.209 56.910 58.100 0.032 0.000 1.152 149 Y CB 0.520 39.001 38.460 0.034 0.000 1.215 149 Y HN 0.106 nan 8.280 nan 0.000 0.466 150 Q N 1.349 121.257 119.800 0.179 0.000 2.474 150 Q HA 0.238 4.573 4.340 -0.009 0.000 0.256 150 Q C -0.011 176.065 176.000 0.126 0.000 1.048 150 Q CA -0.177 55.698 55.803 0.120 0.000 0.922 150 Q CB 0.583 29.382 28.738 0.101 0.000 1.288 150 Q HN 0.815 nan 8.270 nan 0.000 0.484 151 A N 0.806 123.678 122.820 0.087 0.000 2.561 151 A HA 0.319 4.633 4.320 -0.009 0.000 0.251 151 A C 1.289 178.917 177.584 0.073 0.000 1.062 151 A CA 0.894 52.975 52.037 0.074 0.000 0.761 151 A CB -0.835 18.198 19.000 0.054 0.000 0.986 151 A HN 0.997 nan 8.150 nan 0.000 0.510 152 G N 1.658 110.500 108.800 0.070 0.000 2.184 152 G HA2 -0.212 3.742 3.960 -0.009 0.000 0.264 152 G HA3 -0.212 3.742 3.960 -0.009 0.000 0.264 152 G C 0.138 175.074 174.900 0.060 0.000 0.975 152 G CA 0.546 45.683 45.100 0.062 0.000 0.642 152 G HN 0.822 nan 8.290 nan 0.000 0.536 153 E N 0.261 120.500 120.200 0.065 0.000 2.345 153 E HA 0.694 5.038 4.350 -0.009 0.000 0.259 153 E C 1.020 177.557 176.600 -0.105 0.000 1.117 153 E CA 0.084 56.509 56.400 0.040 0.000 0.913 153 E CB 1.464 31.229 29.700 0.108 0.000 1.057 153 E HN 0.900 nan 8.360 nan 0.000 0.432 154 I N -2.495 117.973 120.570 -0.170 0.000 3.174 154 I HA 0.634 4.798 4.170 -0.009 0.000 0.313 154 I C -0.648 175.279 176.117 -0.317 0.000 1.155 154 I CA -0.913 60.137 61.300 -0.417 0.000 0.977 154 I CB 2.651 40.424 38.000 -0.379 0.000 1.248 154 I HN 0.180 nan 8.210 nan 0.000 0.453 158 G N 1.936 110.736 108.800 0.001 0.000 2.448 158 G HA2 0.746 4.700 3.960 -0.009 0.000 0.324 158 G HA3 0.746 4.700 3.960 -0.009 0.000 0.324 158 G C -1.423 173.386 174.900 -0.152 0.000 1.203 158 G CA -0.790 44.240 45.100 -0.115 0.000 0.954 158 G HN 0.737 nan 8.290 nan 0.000 0.480 159 V N 2.471 122.156 119.914 -0.381 0.000 2.443 159 V HA 0.407 4.521 4.120 -0.009 0.000 0.293 159 V C -0.644 175.375 176.094 -0.125 0.000 1.021 159 V CA -0.685 61.495 62.300 -0.200 0.000 0.848 159 V CB 1.275 32.982 31.823 -0.195 0.000 0.998 159 V HN 0.734 nan 8.190 nan 0.000 0.424 160 I N 4.152 124.723 120.570 0.003 0.000 2.498 160 I HA 0.719 4.883 4.170 -0.009 0.000 0.301 160 I C 0.173 176.268 176.117 -0.036 0.000 0.984 160 I CA 0.687 62.010 61.300 0.038 0.000 1.204 160 I CB 2.132 40.091 38.000 -0.069 0.000 1.362 160 I HN 0.683 nan 8.210 nan 0.000 0.471 161 T N 5.577 120.104 114.554 -0.045 0.000 2.848 161 T HA 0.795 5.139 4.350 -0.009 0.000 0.285 161 T C -0.272 174.375 174.700 -0.088 0.000 0.995 161 T CA -0.557 61.498 62.100 -0.075 0.000 0.970 161 T CB 1.413 70.225 68.868 -0.094 0.000 0.976 161 T HN 0.860 nan 8.240 nan 0.000 0.441 162 G N 1.697 110.448 108.800 -0.081 0.000 2.798 162 G HA2 0.793 4.747 3.960 -0.009 0.000 0.286 162 G HA3 0.793 4.747 3.960 -0.009 0.000 0.286 162 G C -1.652 173.189 174.900 -0.098 0.000 1.389 162 G CA -0.648 44.404 45.100 -0.080 0.000 0.894 162 G HN 0.610 nan 8.290 nan 0.000 0.488 163 I N 0.115 120.614 120.570 -0.118 0.000 2.647 163 I HA 0.623 4.788 4.170 -0.009 0.000 0.295 163 I C -0.867 175.128 176.117 -0.203 0.000 1.078 163 I CA -0.921 60.240 61.300 -0.231 0.000 1.048 163 I CB 1.496 39.241 38.000 -0.424 0.000 1.239 163 I HN 0.365 nan 8.210 nan 0.000 0.421 164 V N 4.537 124.333 119.914 -0.197 0.000 2.888 164 V HA 0.412 4.527 4.120 -0.009 0.000 0.309 164 V C -1.029 175.078 176.094 0.022 0.000 1.114 164 V CA -0.524 61.770 62.300 -0.011 0.000 0.940 164 V CB 2.580 34.423 31.823 0.033 0.000 1.021 164 V HN 0.725 nan 8.190 nan 0.000 0.426 165 D N 3.154 123.715 120.400 0.267 0.000 2.389 165 D HA 0.186 4.820 4.640 -0.009 0.000 0.247 165 D C 1.091 177.466 176.300 0.124 0.000 1.128 165 D CA 0.151 54.309 54.000 0.263 0.000 0.884 165 D CB 1.671 42.654 40.800 0.304 0.000 1.194 165 D HN 0.662 nan 8.370 nan 0.000 0.441 166 R N 3.901 124.452 120.500 0.085 0.000 2.113 166 R HA -0.243 4.092 4.340 -0.009 0.000 0.244 166 R C 1.888 178.220 176.300 0.054 0.000 1.142 166 R CA 2.430 58.562 56.100 0.053 0.000 0.953 166 R CB -0.135 30.190 30.300 0.043 0.000 0.860 166 R HN 0.501 nan 8.270 nan 0.000 0.438 167 K N -0.854 119.582 120.400 0.059 0.000 2.283 167 K HA -0.069 4.246 4.320 -0.009 0.000 0.202 167 K C 1.301 177.932 176.600 0.052 0.000 1.048 167 K CA 0.989 57.305 56.287 0.049 0.000 0.948 167 K CB 0.045 32.572 32.500 0.045 0.000 0.742 167 K HN 0.094 nan 8.250 nan 0.000 0.458 168 R N 1.053 121.594 120.500 0.068 0.000 2.317 168 R HA 0.263 4.598 4.340 -0.009 0.000 0.208 168 R C 0.387 176.726 176.300 0.066 0.000 0.914 168 R CA -0.107 56.035 56.100 0.070 0.000 1.060 168 R CB -0.207 30.151 30.300 0.096 0.000 1.015 168 R HN 0.253 nan 8.270 nan 0.000 0.498 169 I N 2.189 122.793 120.570 0.056 0.000 2.668 169 I HA -0.054 4.110 4.170 -0.009 0.000 0.285 169 I C 0.525 176.668 176.117 0.043 0.000 1.168 169 I CA 0.460 61.788 61.300 0.047 0.000 1.424 169 I CB 0.395 38.416 38.000 0.036 0.000 1.377 169 I HN -0.172 nan 8.210 nan 0.000 0.560 170 I N 7.493 128.090 120.570 0.044 0.000 2.315 170 I HA 0.131 4.296 4.170 -0.009 0.000 0.291 170 I C 0.454 176.593 176.117 0.036 0.000 1.006 170 I CA -0.035 61.290 61.300 0.042 0.000 1.265 170 I CB 0.709 38.738 38.000 0.049 0.000 1.387 170 I HN 0.693 nan 8.210 nan 0.000 0.475 171 N N 4.202 122.920 118.700 0.031 0.000 2.116 171 N HA 0.142 4.876 4.740 -0.009 0.000 0.230 171 N C 0.763 176.287 175.510 0.023 0.000 1.326 171 N CA 0.291 53.357 53.050 0.027 0.000 0.867 171 N CB 1.063 39.564 38.487 0.024 0.000 1.174 171 N HN 0.748 nan 8.380 nan 0.000 0.506 172 G N 0.812 109.626 108.800 0.023 0.000 2.205 172 G HA2 -0.366 3.589 3.960 -0.009 0.000 0.261 172 G HA3 -0.366 3.589 3.960 -0.009 0.000 0.261 172 G C 0.753 175.662 174.900 0.014 0.000 0.980 172 G CA 0.512 45.623 45.100 0.018 0.000 0.632 172 G HN 0.407 nan 8.290 nan 0.000 0.533 173 E N 0.106 120.315 120.200 0.015 0.000 2.160 173 E HA -0.123 4.222 4.350 -0.009 0.000 0.195 173 E C 1.663 178.270 176.600 0.011 0.000 0.991 173 E CA 1.113 57.520 56.400 0.012 0.000 0.810 173 E CB -0.100 29.608 29.700 0.014 0.000 0.742 173 E HN 0.540 nan 8.360 nan 0.000 0.466 174 N N 0.294 119.002 118.700 0.013 0.000 2.322 174 N HA 0.086 4.821 4.740 -0.009 0.000 0.194 174 N C 0.152 175.668 175.510 0.010 0.000 1.126 174 N CA 0.189 53.246 53.050 0.012 0.000 0.845 174 N CB 0.348 38.844 38.487 0.015 0.000 0.976 174 N HN 0.141 nan 8.380 nan 0.000 0.475 175 I N 2.016 122.591 120.570 0.008 0.000 2.692 175 I HA -0.037 4.128 4.170 -0.009 0.000 0.284 175 I C 0.747 176.862 176.117 -0.003 0.000 1.159 175 I CA 0.278 61.580 61.300 0.002 0.000 1.423 175 I CB 0.471 38.470 38.000 -0.002 0.000 1.380 175 I HN 0.015 nan 8.210 nan 0.000 0.580 176 K N 5.150 125.546 120.400 -0.007 0.000 2.480 176 K HA 0.411 4.725 4.320 -0.009 0.000 0.258 176 K C -0.853 175.736 176.600 -0.018 0.000 0.990 176 K CA -0.937 55.344 56.287 -0.010 0.000 0.857 176 K CB 1.525 34.022 32.500 -0.005 0.000 1.384 176 K HN 0.493 nan 8.250 nan 0.000 0.446 177 E N 0.002 120.191 120.200 -0.019 0.000 2.529 177 E HA 0.031 4.376 4.350 -0.009 0.000 0.259 177 E C 0.580 177.164 176.600 -0.027 0.000 0.966 177 E CA 1.849 58.234 56.400 -0.025 0.000 0.937 177 E CB -0.191 29.496 29.700 -0.021 0.000 0.923 177 E HN 0.839 nan 8.360 nan 0.000 0.468 178 G N 3.927 112.704 108.800 -0.039 0.000 2.213 178 G HA2 -0.226 3.728 3.960 -0.009 0.000 0.236 178 G HA3 -0.226 3.728 3.960 -0.009 0.000 0.236 178 G C -0.035 174.835 174.900 -0.050 0.000 0.991 178 G CA 0.087 45.162 45.100 -0.042 0.000 0.629 178 G HN 0.660 nan 8.290 nan 0.000 0.517 179 D N 0.797 121.170 120.400 -0.046 0.000 2.390 179 D HA 0.384 5.018 4.640 -0.009 0.000 0.236 179 D C 1.000 177.230 176.300 -0.118 0.000 1.189 179 D CA 0.209 54.179 54.000 -0.050 0.000 0.887 179 D CB 0.586 41.369 40.800 -0.029 0.000 1.198 179 D HN 0.150 nan 8.370 nan 0.000 0.444 180 I N 1.089 121.556 120.570 -0.172 0.000 2.498 180 I HA 0.184 4.349 4.170 -0.009 0.000 0.301 180 I C 0.127 175.915 176.117 -0.548 0.000 0.984 180 I CA -0.779 60.264 61.300 -0.427 0.000 1.204 180 I CB 1.455 39.071 38.000 -0.640 0.000 1.362 180 I HN -0.023 nan 8.210 nan 0.000 0.471 181 V N 6.344 125.912 119.914 -0.577 0.000 2.370 181 V HA 0.371 4.486 4.120 -0.009 0.000 0.279 181 V C -0.262 175.456 176.094 -0.627 0.000 1.029 181 V CA -0.417 61.617 62.300 -0.443 0.000 0.870 181 V CB 0.806 32.449 31.823 -0.300 0.000 0.984 181 V HN 0.360 nan 8.190 nan 0.000 0.451 182 F N 2.233 122.120 119.950 -0.104 0.000 2.483 182 F HA 0.842 5.365 4.527 -0.007 0.000 0.329 182 F C 0.828 176.600 175.800 -0.048 0.000 1.064 182 F CA -0.595 57.368 58.000 -0.062 0.000 0.986 182 F CB 1.914 40.902 39.000 -0.020 0.000 1.218 182 F HN 0.554 nan 8.300 nan 0.000 0.484 183 G N 1.420 110.347 108.800 0.212 0.000 2.571 183 G HA2 0.698 4.653 3.960 -0.009 0.000 0.304 183 G HA3 0.698 4.653 3.960 -0.009 0.000 0.304 183 G C -1.860 173.177 174.900 0.228 0.000 1.314 183 G CA -0.776 44.386 45.100 0.103 0.000 0.975 183 G HN 0.544 nan 8.290 nan 0.000 0.485 184 L N 1.770 123.076 121.223 0.140 0.000 2.322 184 L HA 0.438 4.773 4.340 -0.009 0.000 0.281 184 L C 1.011 178.049 176.870 0.279 0.000 1.014 184 L CA -0.933 54.033 54.840 0.210 0.000 0.815 184 L CB 1.995 44.126 42.059 0.120 0.000 1.247 184 L HN 0.705 nan 8.230 nan 0.000 0.421 185 S N 1.283 117.206 115.700 0.372 0.000 2.563 185 S HA 0.199 4.664 4.470 -0.009 0.000 0.284 185 S C 0.283 175.116 174.600 0.387 0.000 1.331 185 S CA -0.728 57.700 58.200 0.380 0.000 1.047 185 S CB 0.905 64.343 63.200 0.398 0.000 0.859 185 S HN 0.680 nan 8.310 nan 0.000 0.514 186 S N 1.115 116.964 115.700 0.249 0.000 2.707 186 S HA 0.477 4.942 4.470 -0.009 0.000 0.276 186 S C 0.892 175.605 174.600 0.187 0.000 1.179 186 S CA -0.263 58.005 58.200 0.113 0.000 0.992 186 S CB 1.047 63.977 63.200 -0.451 0.000 1.030 186 S HN 1.262 nan 8.310 nan 0.000 0.554 187 S N -0.954 114.910 115.700 0.273 0.000 2.556 187 S HA 0.570 5.035 4.470 -0.009 0.000 0.216 187 S C 0.967 175.642 174.600 0.126 0.000 0.970 187 S CA 0.095 58.424 58.200 0.215 0.000 0.912 187 S CB -0.786 62.558 63.200 0.239 0.000 0.790 187 S HN 1.743 nan 8.310 nan 0.000 0.504 188 G N 1.008 109.854 108.800 0.076 0.000 2.288 188 G HA2 0.107 4.062 3.960 -0.009 0.000 0.227 188 G HA3 0.107 4.062 3.960 -0.009 0.000 0.227 188 G C -0.294 174.642 174.900 0.060 0.000 1.339 188 G CA -0.340 44.746 45.100 -0.023 0.000 1.057 188 G HN 0.159 nan 8.290 nan 0.000 0.470 189 L N 0.913 122.141 121.223 0.008 0.000 2.376 189 L HA 0.246 4.580 4.340 -0.009 0.000 0.219 189 L C 1.655 178.716 176.870 0.318 0.000 1.133 189 L CA 2.343 57.275 54.840 0.153 0.000 0.816 189 L CB -1.142 40.800 42.059 -0.196 0.000 0.933 189 L HN 0.814 nan 8.230 nan 0.000 0.449 190 H N -0.992 118.187 119.070 0.182 0.000 1.452 190 H HA -0.276 4.274 4.556 -0.010 0.000 0.090 190 H C 0.669 176.165 175.328 0.280 0.000 0.623 190 H CA 1.341 57.395 56.048 0.010 0.000 1.901 190 H CB -1.222 28.260 29.762 -0.467 0.000 2.257 190 H HN 0.345 nan 8.280 nan 0.000 0.961 191 T N -0.322 114.493 114.554 0.434 0.000 3.571 191 T HA 0.486 4.830 4.350 -0.009 0.000 0.292 191 T C -0.579 174.373 174.700 0.421 0.000 0.994 191 T CA -0.192 62.166 62.100 0.429 0.000 0.996 191 T CB -0.044 69.055 68.868 0.385 0.000 1.185 191 T HN 0.414 nan 8.240 nan 0.000 0.482 192 N N -0.014 118.971 118.700 0.474 0.000 2.277 192 N HA 0.610 5.344 4.740 -0.009 0.000 0.286 192 N C 0.603 176.280 175.510 0.278 0.000 1.140 192 N CA -0.134 53.110 53.050 0.322 0.000 0.799 192 N CB 1.853 40.440 38.487 0.166 0.000 1.596 192 N HN 0.303 nan 8.380 nan 0.000 0.473 193 G N -0.284 108.614 108.800 0.164 0.000 2.141 193 G HA2 -0.314 3.640 3.960 -0.009 0.000 0.231 193 G HA3 -0.314 3.640 3.960 -0.009 0.000 0.231 193 G C 0.209 175.215 174.900 0.177 0.000 0.984 193 G CA 0.059 45.176 45.100 0.028 0.000 0.660 193 G HN 0.596 nan 8.290 nan 0.000 0.525 194 Y N 1.208 121.644 120.300 0.227 0.000 2.395 194 Y HA 0.084 4.628 4.550 -0.009 0.000 0.293 194 Y C 2.913 178.948 175.900 0.226 0.000 1.123 194 Y CA 1.791 60.029 58.100 0.231 0.000 1.227 194 Y CB 0.067 38.638 38.460 0.186 0.000 1.012 194 Y HN 0.342 nan 8.280 nan 0.000 0.552 195 S N -0.428 115.457 115.700 0.308 0.000 2.402 195 S HA -0.137 4.327 4.470 -0.009 0.000 0.229 195 S C 1.750 176.509 174.600 0.266 0.000 1.021 195 S CA 0.720 59.063 58.200 0.238 0.000 0.974 195 S CB -0.413 62.878 63.200 0.152 0.000 0.800 195 S HN 0.399 nan 8.310 nan 0.000 0.484 196 F N 2.672 122.658 119.950 0.061 0.000 2.128 196 F HA 0.138 4.659 4.527 -0.010 0.000 0.295 196 F C 2.412 178.271 175.800 0.098 0.000 1.100 196 F CA 0.543 58.570 58.000 0.044 0.000 1.260 196 F CB -1.266 37.704 39.000 -0.050 0.000 1.009 196 F HN 0.179 nan 8.300 nan 0.000 0.476 197 A N 0.784 123.765 122.820 0.267 0.000 1.877 197 A HA -0.205 4.109 4.320 -0.009 0.000 0.216 197 A C 2.417 180.067 177.584 0.111 0.000 1.186 197 A CA 1.704 53.786 52.037 0.075 0.000 0.620 197 A CB -0.730 18.276 19.000 0.009 0.000 0.822 197 A HN 0.406 nan 8.150 nan 0.000 0.443 198 R N -0.713 119.931 120.500 0.239 0.000 2.096 198 R HA -0.135 4.199 4.340 -0.009 0.000 0.235 198 R C 2.309 178.746 176.300 0.229 0.000 1.127 198 R CA 1.607 57.901 56.100 0.323 0.000 0.968 198 R CB -0.230 30.338 30.300 0.446 0.000 0.861 198 R HN 0.540 nan 8.270 nan 0.000 0.440 199 K N 1.314 121.836 120.400 0.203 0.000 2.026 199 K HA -0.114 4.200 4.320 -0.009 0.000 0.208 199 K C 1.883 178.525 176.600 0.069 0.000 1.048 199 K CA 1.313 57.699 56.287 0.165 0.000 0.929 199 K CB -0.257 32.359 32.500 0.194 0.000 0.713 199 K HN 0.069 nan 8.250 nan 0.000 0.439 200 L N -0.570 120.636 121.223 -0.029 0.000 2.017 200 L HA -0.119 4.215 4.340 -0.009 0.000 0.208 200 L C 2.221 178.883 176.870 -0.346 0.000 1.073 200 L CA 1.249 55.943 54.840 -0.243 0.000 0.745 200 L CB -0.407 41.351 42.059 -0.501 0.000 0.894 200 L HN 0.133 nan 8.230 nan 0.000 0.432 201 F N -1.198 118.545 119.950 -0.345 0.000 2.187 201 F HA -0.073 4.448 4.527 -0.009 0.000 0.295 201 F C 1.994 177.561 175.800 -0.388 0.000 1.091 201 F CA 1.164 58.847 58.000 -0.528 0.000 1.308 201 F CB -0.325 38.058 39.000 -1.028 0.000 1.030 201 F HN -0.090 nan 8.300 nan 0.000 0.487 202 F N -0.857 119.244 119.950 0.251 0.000 2.714 202 F HA 0.098 4.619 4.527 -0.009 0.000 0.294 202 F C 1.653 177.528 175.800 0.124 0.000 1.120 202 F CA 0.083 58.190 58.000 0.177 0.000 1.398 202 F CB -0.545 38.553 39.000 0.164 0.000 1.120 202 F HN -0.112 nan 8.300 nan 0.000 0.589 203 D N -0.362 120.166 120.400 0.214 0.000 2.943 203 D HA 0.044 4.678 4.640 -0.009 0.000 0.282 203 D C 2.494 178.849 176.300 0.093 0.000 1.148 203 D CA 0.890 54.978 54.000 0.147 0.000 1.006 203 D CB -0.566 40.312 40.800 0.131 0.000 1.168 203 D HN -0.045 nan 8.370 nan 0.000 0.450 204 V N 1.728 121.674 119.914 0.054 0.000 2.237 204 V HA -0.165 3.950 4.120 -0.009 0.000 0.245 204 V C 2.419 178.529 176.094 0.027 0.000 1.046 204 V CA 2.193 64.507 62.300 0.024 0.000 1.007 204 V CB -0.808 31.007 31.823 -0.013 0.000 0.638 204 V HN 0.214 nan 8.190 nan 0.000 0.445 205 A N -0.723 122.108 122.820 0.018 0.000 2.067 205 A HA 0.311 4.625 4.320 -0.009 0.000 0.217 205 A C 2.042 179.692 177.584 0.110 0.000 1.156 205 A CA 1.140 53.216 52.037 0.064 0.000 0.683 205 A CB -0.657 18.396 19.000 0.089 0.000 0.808 205 A HN 1.335 nan 8.150 nan 0.000 0.455 206 G N -0.089 108.790 108.800 0.130 0.000 2.225 206 G HA2 -0.274 3.680 3.960 -0.009 0.000 0.267 206 G HA3 -0.274 3.680 3.960 -0.009 0.000 0.267 206 G C 0.006 175.016 174.900 0.184 0.000 1.024 206 G CA 0.305 45.497 45.100 0.154 0.000 0.784 206 G HN 0.537 nan 8.290 nan 0.000 0.507 207 N N 0.145 118.992 118.700 0.244 0.000 2.399 207 N HA 0.272 5.007 4.740 -0.009 0.000 0.250 207 N C 0.667 176.380 175.510 0.338 0.000 1.272 207 N CA 0.233 53.433 53.050 0.251 0.000 0.928 207 N CB 0.531 39.194 38.487 0.293 0.000 1.158 207 N HN 0.416 nan 8.380 nan 0.000 0.463 208 K N 0.176 120.693 120.400 0.194 0.000 2.087 208 K HA 0.091 4.406 4.320 -0.009 0.000 0.255 208 K C 1.082 177.795 176.600 0.190 0.000 0.988 208 K CA -0.519 55.840 56.287 0.121 0.000 0.915 208 K CB 0.668 33.135 32.500 -0.056 0.000 1.043 208 K HN 0.652 nan 8.250 nan 0.000 0.457 209 H N -1.092 118.055 119.070 0.128 0.000 2.491 209 H HA -0.080 4.471 4.556 -0.009 0.000 0.290 209 H C 1.183 176.533 175.328 0.037 0.000 1.050 209 H CA 1.741 57.866 56.048 0.129 0.000 1.309 209 H CB -0.318 29.431 29.762 -0.022 0.000 1.392 209 H HN 0.644 nan 8.280 nan 0.000 0.554 210 T N -2.998 111.304 114.554 -0.420 0.000 3.113 210 T HA 0.001 4.345 4.350 -0.009 0.000 0.256 210 T C 0.355 174.984 174.700 -0.118 0.000 1.131 210 T CA -0.049 61.895 62.100 -0.261 0.000 1.074 210 T CB -0.101 68.569 68.868 -0.330 0.000 0.944 210 T HN 0.210 nan 8.240 nan 0.000 0.516 211 D N 1.685 122.036 120.400 -0.083 0.000 2.360 211 D HA 0.475 5.109 4.640 -0.009 0.000 0.242 211 D C 0.154 176.416 176.300 -0.064 0.000 1.184 211 D CA 0.270 54.221 54.000 -0.081 0.000 0.930 211 D CB 1.346 42.101 40.800 -0.075 0.000 1.161 211 D HN 0.200 nan 8.370 nan 0.000 0.447 212 T N -0.777 113.715 114.554 -0.102 0.000 2.812 212 T HA 0.579 4.923 4.350 -0.009 0.000 0.294 212 T C -1.699 172.936 174.700 -0.108 0.000 1.159 212 T CA -0.503 61.581 62.100 -0.026 0.000 1.008 212 T CB 0.462 69.322 68.868 -0.013 0.000 1.289 212 T HN 0.237 nan 8.240 nan 0.000 0.514 213 Y N 0.300 120.584 120.300 -0.026 0.000 2.545 213 Y HA 0.395 4.940 4.550 -0.009 0.000 0.348 213 Y C -1.707 174.181 175.900 -0.019 0.000 1.002 213 Y CA -2.039 56.054 58.100 -0.012 0.000 1.039 213 Y CB 2.080 40.541 38.460 0.002 0.000 1.271 213 Y HN 0.432 nan 8.280 nan 0.000 0.467 214 P HA -0.223 nan 4.420 nan 0.000 0.216 214 P C 0.896 178.234 177.300 0.063 0.000 1.150 214 P CA 1.956 65.099 63.100 0.071 0.000 0.843 214 P CB 0.227 31.961 31.700 0.057 0.000 0.787 215 E N -0.226 120.019 120.200 0.075 0.000 2.427 215 E HA -0.067 4.277 4.350 -0.009 0.000 0.196 215 E C 1.394 178.000 176.600 0.010 0.000 1.028 215 E CA 0.540 56.956 56.400 0.026 0.000 0.864 215 E CB -0.823 28.875 29.700 -0.004 0.000 0.813 215 E HN 0.283 nan 8.360 nan 0.000 0.514 216 L N 0.648 121.891 121.223 0.032 0.000 2.591 216 L HA 0.077 4.411 4.340 -0.009 0.000 0.228 216 L C 0.174 177.046 176.870 0.002 0.000 1.133 216 L CA -0.108 54.734 54.840 0.002 0.000 0.880 216 L CB -0.390 41.675 42.059 0.011 0.000 1.033 216 L HN -0.032 nan 8.230 nan 0.000 0.450 217 E N -0.001 120.207 120.200 0.013 0.000 3.148 217 E HA -0.276 4.068 4.350 -0.009 0.000 0.342 217 E C 1.196 177.799 176.600 0.005 0.000 1.461 217 E CA 1.697 58.102 56.400 0.008 0.000 1.588 217 E CB -1.582 28.119 29.700 0.003 0.000 1.798 217 E HN 0.276 nan 8.360 nan 0.000 0.512 218 G N 0.731 109.530 108.800 -0.002 0.000 3.088 218 G HA2 0.157 4.111 3.960 -0.009 0.000 0.212 218 G HA3 0.157 4.111 3.960 -0.009 0.000 0.212 218 G C -0.007 174.886 174.900 -0.010 0.000 1.173 218 G CA 0.302 45.398 45.100 -0.006 0.000 0.779 218 G HN 0.013 nan 8.290 nan 0.000 0.540 219 K N 1.253 121.646 120.400 -0.012 0.000 2.159 219 K HA 0.406 4.720 4.320 -0.009 0.000 0.266 219 K C 0.448 177.035 176.600 -0.022 0.000 0.975 219 K CA -0.450 55.826 56.287 -0.019 0.000 0.865 219 K CB 1.486 33.969 32.500 -0.027 0.000 1.087 219 K HN 0.146 nan 8.250 nan 0.000 0.446 220 T N -0.670 113.872 114.554 -0.020 0.000 2.856 220 T HA 0.128 4.473 4.350 -0.009 0.000 0.306 220 T C 1.592 176.264 174.700 -0.047 0.000 1.062 220 T CA -0.363 61.726 62.100 -0.018 0.000 1.083 220 T CB 0.384 69.258 68.868 0.011 0.000 0.984 220 T HN 0.480 nan 8.240 nan 0.000 0.542 221 I N 1.857 122.381 120.570 -0.077 0.000 2.163 221 I HA -0.088 4.076 4.170 -0.009 0.000 0.243 221 I C 2.862 178.903 176.117 -0.127 0.000 1.085 221 I CA 1.827 62.986 61.300 -0.236 0.000 1.347 221 I CB -1.007 36.761 38.000 -0.387 0.000 1.044 221 I HN 0.955 nan 8.210 nan 0.000 0.408 222 G N 0.433 109.261 108.800 0.047 0.000 2.446 222 G HA2 -0.262 3.692 3.960 -0.009 0.000 0.217 222 G HA3 -0.262 3.692 3.960 -0.009 0.000 0.217 222 G C 1.302 176.199 174.900 -0.004 0.000 1.168 222 G CA 1.139 46.281 45.100 0.069 0.000 0.771 222 G HN 0.298 nan 8.290 nan 0.000 0.551 223 D N 0.107 120.503 120.400 -0.008 0.000 2.144 223 D HA -0.070 4.564 4.640 -0.009 0.000 0.200 223 D C 2.807 179.085 176.300 -0.037 0.000 0.978 223 D CA 0.678 54.662 54.000 -0.027 0.000 0.833 223 D CB -0.384 40.403 40.800 -0.022 0.000 0.961 223 D HN 0.206 nan 8.370 nan 0.000 0.470 224 V N 1.269 121.146 119.914 -0.062 0.000 2.295 224 V HA -0.217 3.897 4.120 -0.009 0.000 0.246 224 V C 2.660 178.714 176.094 -0.066 0.000 1.049 224 V CA 1.159 63.407 62.300 -0.086 0.000 1.024 224 V CB -0.492 31.244 31.823 -0.144 0.000 0.648 224 V HN 0.199 nan 8.190 nan 0.000 0.447 225 L N -0.738 120.454 121.223 -0.051 0.000 2.131 225 L HA -0.124 4.210 4.340 -0.009 0.000 0.210 225 L C 2.056 179.030 176.870 0.174 0.000 1.092 225 L CA 1.299 56.187 54.840 0.081 0.000 0.759 225 L CB -0.336 41.807 42.059 0.141 0.000 0.903 225 L HN 0.319 nan 8.230 nan 0.000 0.435 226 L N -0.995 120.264 121.223 0.059 0.000 2.592 226 L HA 0.070 4.404 4.340 -0.009 0.000 0.227 226 L C 0.642 177.524 176.870 0.019 0.000 1.127 226 L CA -0.302 54.551 54.840 0.021 0.000 0.884 226 L CB -0.181 41.846 42.059 -0.053 0.000 1.065 226 L HN 0.121 nan 8.230 nan 0.000 0.457 227 E N 2.399 122.620 120.200 0.034 0.000 2.452 227 E HA 0.068 4.412 4.350 -0.009 0.000 0.261 227 E C -2.099 174.536 176.600 0.059 0.000 0.987 227 E CA -1.456 54.956 56.400 0.021 0.000 0.926 227 E CB 0.240 29.957 29.700 0.028 0.000 0.934 227 E HN 0.020 nan 8.360 nan 0.000 0.452 228 P HA 0.024 nan 4.420 nan 0.000 0.278 228 P C -0.075 177.283 177.300 0.097 0.000 1.238 228 P CA -0.281 62.839 63.100 0.032 0.000 0.794 228 P CB 0.527 32.128 31.700 -0.164 0.000 0.955 229 H N 3.175 122.252 119.070 0.011 0.000 3.157 229 H HA 0.055 4.605 4.556 -0.010 0.000 0.299 229 H C 0.276 175.448 175.328 -0.260 0.000 0.961 229 H CA 0.394 56.262 56.048 -0.301 0.000 1.428 229 H CB -0.268 29.423 29.762 -0.119 0.000 1.459 229 H HN 0.302 nan 8.280 nan 0.000 0.566 230 I N 4.948 125.360 120.570 -0.263 0.000 2.648 230 I HA -0.116 4.048 4.170 -0.009 0.000 0.284 230 I C 1.284 177.235 176.117 -0.277 0.000 1.153 230 I CA 0.474 61.664 61.300 -0.184 0.000 1.426 230 I CB 0.220 38.035 38.000 -0.308 0.000 1.381 230 I HN 0.581 nan 8.210 nan 0.000 0.571 231 N N 5.180 123.804 118.700 -0.128 0.000 2.420 231 N HA 0.115 4.849 4.740 -0.009 0.000 0.249 231 N C -0.174 175.212 175.510 -0.206 0.000 1.033 231 N CA -0.456 52.520 53.050 -0.123 0.000 0.944 231 N CB 0.539 39.034 38.487 0.013 0.000 1.113 231 N HN 0.469 nan 8.380 nan 0.000 0.502 232 Y N 2.238 122.557 120.300 0.032 0.000 2.490 232 Y HA 0.058 4.604 4.550 -0.007 0.000 0.281 232 Y C 2.163 178.035 175.900 -0.046 0.000 1.174 232 Y CA 0.038 58.137 58.100 -0.002 0.000 1.295 232 Y CB 0.170 38.638 38.460 0.013 0.000 1.062 232 Y HN 0.545 nan 8.280 nan 0.000 0.522 233 T N 0.056 114.653 114.554 0.073 0.000 2.635 233 T HA -0.220 4.124 4.350 -0.009 0.000 0.267 233 T C 1.767 176.489 174.700 0.038 0.000 1.040 233 T CA 1.920 64.051 62.100 0.051 0.000 1.156 233 T CB -0.178 68.722 68.868 0.052 0.000 0.863 233 T HN 0.362 nan 8.240 nan 0.000 0.430 234 N N 0.812 119.525 118.700 0.022 0.000 2.142 234 N HA 0.062 4.797 4.740 -0.009 0.000 0.186 234 N C 1.854 177.284 175.510 -0.134 0.000 1.023 234 N CA 0.636 53.709 53.050 0.040 0.000 0.852 234 N CB -0.449 38.103 38.487 0.108 0.000 0.998 234 N HN 0.395 nan 8.380 nan 0.000 0.424 235 I N 0.497 120.819 120.570 -0.414 0.000 2.315 235 I HA -0.168 3.996 4.170 -0.009 0.000 0.248 235 I C 1.419 177.057 176.117 -0.798 0.000 1.117 235 I CA 0.839 61.550 61.300 -0.981 0.000 1.404 235 I CB 0.110 37.537 38.000 -0.954 0.000 1.071 235 I HN -0.064 nan 8.210 nan 0.000 0.419 236 I N 0.655 121.015 120.570 -0.350 0.000 2.252 236 I HA -0.314 3.851 4.170 -0.009 0.000 0.245 236 I C 2.564 178.667 176.117 -0.024 0.000 1.102 236 I CA 1.626 62.840 61.300 -0.142 0.000 1.385 236 I CB -2.029 35.985 38.000 0.022 0.000 1.064 236 I HN 0.446 nan 8.210 nan 0.000 0.414 237 H N 0.701 119.727 119.070 -0.073 0.000 2.387 237 H HA -0.222 4.328 4.556 -0.009 0.000 0.299 237 H C 1.862 177.192 175.328 0.005 0.000 1.099 237 H CA 1.998 58.042 56.048 -0.005 0.000 1.315 237 H CB 0.164 29.933 29.762 0.012 0.000 1.380 237 H HN 0.245 nan 8.280 nan 0.000 0.513 238 D N 0.067 120.381 120.400 -0.143 0.000 2.097 238 D HA -0.159 4.475 4.640 -0.009 0.000 0.195 238 D C 2.181 178.481 176.300 0.000 0.000 0.989 238 D CA 0.878 54.811 54.000 -0.111 0.000 0.827 238 D CB -0.401 40.396 40.800 -0.005 0.000 0.966 238 D HN 0.216 nan 8.370 nan 0.000 0.456 239 F N 0.692 120.598 119.950 -0.074 0.000 2.069 239 F HA -0.086 4.437 4.527 -0.008 0.000 0.298 239 F C 2.546 178.301 175.800 -0.075 0.000 1.113 239 F CA 0.647 58.606 58.000 -0.067 0.000 1.214 239 F CB -1.138 37.826 39.000 -0.060 0.000 0.978 239 F HN 0.036 nan 8.300 nan 0.000 0.474 240 L N -0.584 120.715 121.223 0.128 0.000 2.056 240 L HA -0.198 4.137 4.340 -0.009 0.000 0.207 240 L C 2.074 178.930 176.870 -0.023 0.000 1.078 240 L CA 1.621 56.493 54.840 0.053 0.000 0.749 240 L CB -0.642 41.457 42.059 0.066 0.000 0.901 240 L HN 0.058 nan 8.230 nan 0.000 0.433 241 D N 0.218 120.534 120.400 -0.139 0.000 2.264 241 D HA -0.150 4.484 4.640 -0.009 0.000 0.208 241 D C 1.098 177.353 176.300 -0.075 0.000 0.966 241 D CA 0.967 54.865 54.000 -0.170 0.000 0.864 241 D CB 0.049 40.601 40.800 -0.413 0.000 0.933 241 D HN 0.256 nan 8.370 nan 0.000 0.499 242 N N -1.309 117.370 118.700 -0.034 0.000 2.273 242 N HA 0.334 5.068 4.740 -0.009 0.000 0.231 242 N C 0.521 176.032 175.510 0.001 0.000 1.134 242 N CA 0.366 53.414 53.050 -0.004 0.000 0.856 242 N CB 1.362 39.861 38.487 0.021 0.000 1.068 242 N HN 0.132 nan 8.380 nan 0.000 0.510 243 G N -0.447 108.352 108.800 -0.002 0.000 2.157 243 G HA2 -0.262 3.692 3.960 -0.009 0.000 0.239 243 G HA3 -0.262 3.692 3.960 -0.009 0.000 0.239 243 G C 0.002 174.892 174.900 -0.017 0.000 0.982 243 G CA -0.207 44.888 45.100 -0.007 0.000 0.650 243 G HN 0.173 nan 8.290 nan 0.000 0.527 244 V N 1.816 121.717 119.914 -0.021 0.000 2.529 244 V HA 0.208 4.323 4.120 -0.009 0.000 0.292 244 V C 0.288 176.360 176.094 -0.036 0.000 1.028 244 V CA -0.016 62.241 62.300 -0.072 0.000 1.074 244 V CB 1.144 32.869 31.823 -0.163 0.000 0.958 244 V HN 0.282 nan 8.190 nan 0.000 0.481 245 D N 5.594 125.971 120.400 -0.038 0.000 2.517 245 D HA 0.274 4.909 4.640 -0.009 0.000 0.220 245 D C 0.148 176.449 176.300 0.001 0.000 1.158 245 D CA 0.171 54.166 54.000 -0.007 0.000 0.992 245 D CB 0.450 41.250 40.800 -0.001 0.000 1.058 245 D HN 0.406 nan 8.370 nan 0.000 0.516 246 I N 2.407 122.986 120.570 0.014 0.000 2.396 246 I HA 0.002 4.167 4.170 -0.009 0.000 0.289 246 I C 1.624 177.766 176.117 0.041 0.000 1.056 246 I CA -0.335 60.984 61.300 0.032 0.000 1.365 246 I CB 1.160 39.193 38.000 0.055 0.000 1.407 246 I HN -0.118 nan 8.210 nan 0.000 0.509 247 K N 4.415 124.842 120.400 0.045 0.000 2.211 247 K HA 0.279 4.593 4.320 -0.009 0.000 0.201 247 K C 0.683 177.304 176.600 0.036 0.000 1.052 247 K CA 0.203 56.513 56.287 0.037 0.000 0.973 247 K CB 0.447 32.967 32.500 0.033 0.000 0.766 247 K HN 0.848 nan 8.250 nan 0.000 0.466 251 H N 4.355 123.456 119.070 0.052 0.000 2.742 251 H HA 0.369 4.919 4.556 -0.010 0.000 0.302 251 H C -0.514 174.898 175.328 0.139 0.000 1.069 251 H CA -0.435 55.675 56.048 0.102 0.000 1.446 251 H CB 0.470 30.313 29.762 0.134 0.000 1.462 251 H HN 0.480 nan 8.280 nan 0.000 0.499 252 I N 7.494 128.075 120.570 0.018 0.000 2.269 252 I HA -0.012 4.153 4.170 -0.009 0.000 0.293 252 I C 1.159 177.228 176.117 -0.080 0.000 1.106 252 I CA 0.133 61.453 61.300 0.033 0.000 1.248 252 I CB -0.317 37.788 38.000 0.174 0.000 1.444 252 I HN 0.693 nan 8.210 nan 0.000 0.497 253 T N 2.109 116.605 114.554 -0.098 0.000 2.412 253 T HA 0.463 4.807 4.350 -0.009 0.000 0.202 253 T C 0.775 175.476 174.700 0.002 0.000 0.848 253 T CA -0.407 61.654 62.100 -0.064 0.000 1.196 253 T CB -0.188 68.622 68.868 -0.097 0.000 2.323 253 T HN 0.445 nan 8.240 nan 0.000 0.482 254 G N -0.376 108.436 108.800 0.020 0.000 2.272 254 G HA2 0.396 4.351 3.960 -0.009 0.000 0.247 254 G HA3 0.396 4.351 3.960 -0.009 0.000 0.247 254 G C 1.158 176.056 174.900 -0.004 0.000 1.272 254 G CA 0.121 45.228 45.100 0.012 0.000 0.921 254 G HN 1.928 nan 8.290 nan 0.000 0.495 255 G N 1.066 109.844 108.800 -0.037 0.000 2.175 255 G HA2 0.166 4.121 3.960 -0.009 0.000 0.244 255 G HA3 0.166 4.121 3.960 -0.009 0.000 0.244 255 G C 1.482 176.371 174.900 -0.018 0.000 0.982 255 G CA 0.683 45.762 45.100 -0.034 0.000 0.641 255 G HN 2.718 nan 8.290 nan 0.000 0.527 256 G N -0.430 108.359 108.800 -0.017 0.000 2.575 256 G HA2 -0.116 3.839 3.960 -0.009 0.000 0.267 256 G HA3 -0.116 3.839 3.960 -0.009 0.000 0.267 256 G C 0.762 175.776 174.900 0.189 0.000 1.264 256 G CA 0.590 45.694 45.100 0.007 0.000 0.935 256 G HN 0.870 nan 8.290 nan 0.000 0.568 257 F N 0.179 120.150 119.950 0.034 0.000 2.161 257 F HA 0.004 4.527 4.527 -0.007 0.000 0.300 257 F C 2.997 178.816 175.800 0.032 0.000 1.089 257 F CA 1.537 59.557 58.000 0.035 0.000 1.282 257 F CB -1.102 37.944 39.000 0.077 0.000 1.010 257 F HN 0.336 nan 8.300 nan 0.000 0.485 258 I N -0.241 120.480 120.570 0.251 0.000 2.226 258 I HA -0.271 3.893 4.170 -0.009 0.000 0.245 258 I C 2.423 178.608 176.117 0.113 0.000 1.100 258 I CA 1.723 63.121 61.300 0.165 0.000 1.374 258 I CB -0.348 37.745 38.000 0.155 0.000 1.057 258 I HN 0.042 nan 8.210 nan 0.000 0.413 259 E N 1.117 121.372 120.200 0.093 0.000 2.086 259 E HA -0.123 4.221 4.350 -0.009 0.000 0.190 259 E C 1.880 178.517 176.600 0.063 0.000 0.975 259 E CA 1.231 57.670 56.400 0.065 0.000 0.813 259 E CB 0.013 29.740 29.700 0.045 0.000 0.768 259 E HN 0.341 nan 8.360 nan 0.000 0.457 260 N N -0.007 118.739 118.700 0.077 0.000 2.368 260 N HA 0.021 4.755 4.740 -0.009 0.000 0.176 260 N C 1.900 177.437 175.510 0.044 0.000 1.021 260 N CA 0.773 53.861 53.050 0.063 0.000 0.888 260 N CB 0.159 38.688 38.487 0.070 0.000 0.995 260 N HN 0.259 nan 8.380 nan 0.000 0.437 261 I N 1.689 122.280 120.570 0.036 0.000 2.202 261 I HA -0.128 4.036 4.170 -0.009 0.000 0.242 261 I C -0.740 175.377 176.117 0.000 0.000 1.091 261 I CA 1.071 62.365 61.300 -0.010 0.000 1.368 261 I CB -1.188 36.775 38.000 -0.063 0.000 1.058 261 I HN -0.012 nan 8.210 nan 0.000 0.410 262 P HA -0.142 nan 4.420 nan 0.000 0.219 262 P C 1.363 178.672 177.300 0.015 0.000 1.146 262 P CA 1.243 64.350 63.100 0.013 0.000 0.808 262 P CB -0.147 31.566 31.700 0.022 0.000 0.779 263 R N -0.766 119.748 120.500 0.022 0.000 2.152 263 R HA -0.044 4.290 4.340 -0.009 0.000 0.232 263 R C 1.841 178.153 176.300 0.020 0.000 1.117 263 R CA 0.996 57.110 56.100 0.023 0.000 0.981 263 R CB -1.075 29.244 30.300 0.031 0.000 0.870 263 R HN 0.176 nan 8.270 nan 0.000 0.451 264 V N 1.121 121.045 119.914 0.017 0.000 3.647 264 V HA 0.155 4.269 4.120 -0.009 0.000 0.279 264 V C 0.420 176.518 176.094 0.007 0.000 1.314 264 V CA 0.132 62.441 62.300 0.015 0.000 1.125 264 V CB 0.113 31.946 31.823 0.018 0.000 0.907 264 V HN 0.054 nan 8.190 nan 0.000 0.434 265 L N 2.351 123.575 121.223 0.002 0.000 2.326 265 L HA 0.399 4.733 4.340 -0.009 0.000 0.278 265 L C -2.122 174.748 176.870 0.001 0.000 1.092 265 L CA -1.843 52.995 54.840 -0.003 0.000 0.810 265 L CB 0.603 42.656 42.059 -0.010 0.000 1.153 265 L HN 0.059 nan 8.230 nan 0.000 0.439 266 P HA -0.099 nan 4.420 nan 0.000 0.264 266 P C -0.494 176.805 177.300 -0.000 0.000 1.183 266 P CA -0.041 63.059 63.100 0.001 0.000 0.763 266 P CB 0.297 31.997 31.700 -0.000 0.000 0.807 267 Q N 2.447 122.248 119.800 0.001 0.000 2.286 267 Q HA 0.075 4.410 4.340 -0.009 0.000 0.290 267 Q C 1.312 177.311 176.000 -0.002 0.000 1.049 267 Q CA 1.844 57.647 55.803 0.001 0.000 0.923 267 Q CB -0.270 28.470 28.738 0.002 0.000 1.183 267 Q HN 0.858 nan 8.270 nan 0.000 0.383 268 G N 3.438 112.236 108.800 -0.003 0.000 2.313 268 G HA2 -0.232 3.723 3.960 -0.009 0.000 0.215 268 G HA3 -0.232 3.723 3.960 -0.009 0.000 0.215 268 G C 0.138 175.033 174.900 -0.009 0.000 1.023 268 G CA 0.046 45.143 45.100 -0.006 0.000 0.626 268 G HN 0.531 nan 8.290 nan 0.000 0.503 269 L N 1.372 122.589 121.223 -0.010 0.000 2.464 269 L HA 0.593 4.928 4.340 -0.009 0.000 0.264 269 L C 1.285 178.145 176.870 -0.017 0.000 1.199 269 L CA 0.280 55.111 54.840 -0.015 0.000 0.818 269 L CB 0.877 42.926 42.059 -0.016 0.000 1.102 269 L HN 0.405 nan 8.230 nan 0.000 0.473 270 G N 0.183 108.969 108.800 -0.023 0.000 3.140 270 G HA2 0.797 4.752 3.960 -0.009 0.000 0.271 270 G HA3 0.797 4.752 3.960 -0.009 0.000 0.271 270 G C -1.792 173.085 174.900 -0.038 0.000 1.370 270 G CA -0.344 44.741 45.100 -0.025 0.000 1.014 270 G HN 0.786 nan 8.290 nan 0.000 0.541 271 A N -0.692 122.103 122.820 -0.042 0.000 2.449 271 A HA 0.751 5.065 4.320 -0.009 0.000 0.302 271 A C -0.807 176.742 177.584 -0.057 0.000 1.048 271 A CA -0.511 51.489 52.037 -0.063 0.000 0.708 271 A CB 1.959 20.911 19.000 -0.080 0.000 1.274 271 A HN 0.650 nan 8.150 nan 0.000 0.410 272 Q N 2.099 121.857 119.800 -0.070 0.000 2.333 272 Q HA 0.588 4.923 4.340 -0.009 0.000 0.265 272 Q C -1.529 174.430 176.000 -0.068 0.000 0.989 272 Q CA -0.603 55.164 55.803 -0.060 0.000 0.842 272 Q CB 0.980 29.683 28.738 -0.059 0.000 1.262 272 Q HN 0.630 nan 8.270 nan 0.000 0.451 273 I N 3.642 124.187 120.570 -0.040 0.000 2.406 273 I HA 0.276 4.440 4.170 -0.009 0.000 0.290 273 I C -0.619 175.515 176.117 0.029 0.000 0.999 273 I CA -0.603 60.695 61.300 -0.003 0.000 1.124 273 I CB 1.725 39.757 38.000 0.053 0.000 1.289 273 I HN 0.658 nan 8.210 nan 0.000 0.441 274 D N 7.044 127.468 120.400 0.041 0.000 2.393 274 D HA 0.082 4.716 4.640 -0.009 0.000 0.232 274 D C 1.245 177.551 176.300 0.010 0.000 1.192 274 D CA -0.163 53.841 54.000 0.006 0.000 0.882 274 D CB 1.391 42.181 40.800 -0.017 0.000 1.038 274 D HN 0.554 nan 8.370 nan 0.000 0.499 275 K N 1.157 121.522 120.400 -0.058 0.000 2.283 275 K HA -0.101 4.214 4.320 -0.009 0.000 0.202 275 K C 0.212 176.460 176.600 -0.587 0.000 1.048 275 K CA 0.864 57.029 56.287 -0.204 0.000 0.948 275 K CB 0.346 32.783 32.500 -0.104 0.000 0.742 275 K HN 0.071 nan 8.250 nan 0.000 0.458 276 D N 1.393 121.588 120.400 -0.342 0.000 2.342 276 D HA -0.003 4.631 4.640 -0.009 0.000 0.221 276 D C 1.032 177.158 176.300 -0.289 0.000 1.101 276 D CA 0.465 54.268 54.000 -0.329 0.000 0.837 276 D CB 0.742 41.439 40.800 -0.171 0.000 0.938 276 D HN 0.403 nan 8.370 nan 0.000 0.508 277 S N -0.148 115.384 115.700 -0.280 0.000 2.558 277 S HA 0.056 4.520 4.470 -0.009 0.000 0.217 277 S C 0.514 175.024 174.600 -0.150 0.000 0.975 277 S CA -0.389 57.758 58.200 -0.088 0.000 0.912 277 S CB -0.420 62.811 63.200 0.053 0.000 0.776 277 S HN 0.219 nan 8.310 nan 0.000 0.526 278 F N -0.437 119.277 119.950 -0.393 0.000 2.599 278 F HA 0.914 5.434 4.527 -0.011 0.000 0.311 278 F C -0.281 175.232 175.800 -0.479 0.000 1.076 278 F CA -1.969 55.430 58.000 -1.002 0.000 0.937 278 F CB 0.837 39.269 39.000 -0.946 0.000 1.282 278 F HN 0.031 nan 8.300 nan 0.000 0.460 279 A N 1.184 123.870 122.820 -0.223 0.000 2.425 279 A HA 0.562 4.877 4.320 -0.009 0.000 0.249 279 A C -0.165 177.494 177.584 0.124 0.000 1.084 279 A CA -0.212 51.836 52.037 0.018 0.000 0.781 279 A CB -0.046 19.062 19.000 0.181 0.000 1.019 279 A HN 0.798 nan 8.150 nan 0.000 0.490 280 T N 5.119 119.704 114.554 0.051 0.000 2.756 280 T HA 0.476 4.821 4.350 -0.009 0.000 0.290 280 T C -2.465 172.332 174.700 0.161 0.000 0.985 280 T CA -0.664 61.502 62.100 0.110 0.000 0.955 280 T CB 0.886 69.751 68.868 -0.005 0.000 0.930 280 T HN 0.471 nan 8.240 nan 0.000 0.451 281 P HA 0.123 nan 4.420 nan 0.000 0.266 281 P C 0.671 178.000 177.300 0.049 0.000 1.193 281 P CA -0.139 63.048 63.100 0.144 0.000 0.770 281 P CB 0.479 32.248 31.700 0.115 0.000 0.836 282 A N 3.458 126.259 122.820 -0.031 0.000 1.948 282 A HA -0.230 4.084 4.320 -0.009 0.000 0.220 282 A C 2.045 179.526 177.584 -0.170 0.000 1.177 282 A CA 1.658 53.649 52.037 -0.076 0.000 0.636 282 A CB -1.503 17.461 19.000 -0.061 0.000 0.815 282 A HN 0.698 nan 8.150 nan 0.000 0.449 283 I N -1.596 118.803 120.570 -0.285 0.000 2.248 283 I HA -0.289 3.876 4.170 -0.009 0.000 0.248 283 I C 2.069 177.864 176.117 -0.537 0.000 1.107 283 I CA 1.724 62.775 61.300 -0.415 0.000 1.373 283 I CB -0.122 37.548 38.000 -0.549 0.000 1.055 283 I HN 0.359 nan 8.210 nan 0.000 0.418 284 F N 1.089 120.831 119.950 -0.346 0.000 2.163 284 F HA -0.129 4.393 4.527 -0.007 0.000 0.297 284 F C 2.419 177.990 175.800 -0.381 0.000 1.094 284 F CA 1.282 58.990 58.000 -0.486 0.000 1.290 284 F CB -0.717 38.017 39.000 -0.445 0.000 1.017 284 F HN -0.102 nan 8.300 nan 0.000 0.483 285 K N -0.086 120.259 120.400 -0.090 0.000 2.097 285 K HA -0.108 4.206 4.320 -0.009 0.000 0.206 285 K C 0.997 177.484 176.600 -0.188 0.000 1.049 285 K CA 0.448 56.665 56.287 -0.117 0.000 0.933 285 K CB -0.504 31.949 32.500 -0.078 0.000 0.717 285 K HN 0.087 nan 8.250 nan 0.000 0.442 289 R N 0.879 121.270 120.500 -0.183 0.000 2.075 289 R HA 0.008 4.342 4.340 -0.009 0.000 0.232 289 R C 2.074 178.284 176.300 -0.150 0.000 1.126 289 R CA 1.652 57.666 56.100 -0.142 0.000 0.963 289 R CB -0.067 30.152 30.300 -0.136 0.000 0.858 289 R HN 0.239 nan 8.270 nan 0.000 0.435 290 I N 0.306 120.737 120.570 -0.232 0.000 2.361 290 I HA -0.094 4.070 4.170 -0.009 0.000 0.251 290 I C 2.138 178.163 176.117 -0.153 0.000 1.133 290 I CA 1.591 62.763 61.300 -0.214 0.000 1.413 290 I CB -1.282 36.504 38.000 -0.357 0.000 1.073 290 I HN 0.410 nan 8.210 nan 0.000 0.424 291 G N -0.425 108.281 108.800 -0.156 0.000 3.126 291 G HA2 -0.070 3.884 3.960 -0.009 0.000 0.224 291 G HA3 -0.070 3.884 3.960 -0.009 0.000 0.224 291 G C 0.376 175.266 174.900 -0.017 0.000 1.142 291 G CA 0.250 45.312 45.100 -0.064 0.000 0.759 291 G HN 0.365 nan 8.290 nan 0.000 0.550 292 D N 0.275 120.653 120.400 -0.037 0.000 2.697 292 D HA -0.174 4.461 4.640 -0.009 0.000 0.235 292 D C 0.235 176.547 176.300 0.019 0.000 1.167 292 D CA 0.261 54.253 54.000 -0.012 0.000 0.656 292 D CB -1.192 39.607 40.800 -0.001 0.000 1.025 292 D HN 0.115 nan 8.370 nan 0.000 0.419 293 I N 0.895 121.477 120.570 0.019 0.000 2.428 293 I HA 0.141 4.305 4.170 -0.009 0.000 0.289 293 I C 1.515 177.678 176.117 0.077 0.000 1.019 293 I CA -0.517 60.829 61.300 0.077 0.000 1.351 293 I CB 0.880 38.937 38.000 0.095 0.000 1.412 293 I HN 0.276 nan 8.210 nan 0.000 0.513 294 S N 4.916 120.682 115.700 0.110 0.000 2.584 294 S HA 0.132 4.596 4.470 -0.009 0.000 0.270 294 S C 0.944 175.629 174.600 0.142 0.000 1.346 294 S CA -0.402 57.872 58.200 0.123 0.000 1.018 294 S CB 1.298 64.596 63.200 0.164 0.000 0.899 294 S HN 0.605 nan 8.310 nan 0.000 0.542 295 E N 0.086 120.379 120.200 0.156 0.000 2.110 295 E HA -0.118 4.227 4.350 -0.009 0.000 0.193 295 E C 1.514 178.283 176.600 0.280 0.000 0.988 295 E CA 1.090 57.615 56.400 0.209 0.000 0.804 295 E CB -0.245 29.565 29.700 0.183 0.000 0.745 295 E HN 0.818 nan 8.360 nan 0.000 0.458 296 F N 2.283 122.304 119.950 0.118 0.000 2.095 296 F HA -0.126 4.395 4.527 -0.010 0.000 0.298 296 F C 1.385 177.255 175.800 0.117 0.000 1.104 296 F CA 1.326 59.388 58.000 0.104 0.000 1.232 296 F CB -0.279 38.750 39.000 0.049 0.000 0.987 296 F HN -0.120 nan 8.300 nan 0.000 0.475 300 R N 0.072 120.391 120.500 -0.302 0.000 2.148 300 R HA 0.001 4.335 4.340 -0.009 0.000 0.223 300 R C 0.989 177.114 176.300 -0.291 0.000 1.088 300 R CA 1.890 57.775 56.100 -0.360 0.000 0.985 300 R CB 0.111 30.007 30.300 -0.673 0.000 0.880 300 R HN 0.131 nan 8.270 nan 0.000 0.451 301 S N -1.039 114.437 115.700 -0.373 0.000 2.564 301 S HA 0.251 4.716 4.470 -0.009 0.000 0.231 301 S C -0.528 173.739 174.600 -0.556 0.000 1.067 301 S CA -0.188 57.699 58.200 -0.521 0.000 0.908 301 S CB 0.408 63.150 63.200 -0.763 0.000 0.809 301 S HN 0.057 nan 8.310 nan 0.000 0.491 302 F N 2.898 122.724 119.950 -0.205 0.000 2.538 302 F HA 0.471 4.993 4.527 -0.010 0.000 0.325 302 F C 0.433 175.920 175.800 -0.523 0.000 1.066 302 F CA -2.035 55.791 58.000 -0.291 0.000 0.946 302 F CB 0.713 39.511 39.000 -0.336 0.000 1.199 302 F HN 0.060 nan 8.300 nan 0.000 0.473 306 I N 2.590 123.111 120.570 -0.081 0.000 2.382 306 I HA 0.536 4.700 4.170 -0.009 0.000 0.286 306 I C 0.859 177.022 176.117 0.077 0.000 1.002 306 I CA -0.738 60.553 61.300 -0.015 0.000 1.135 306 I CB 0.756 38.656 38.000 -0.166 0.000 1.288 306 I HN 0.041 nan 8.210 nan 0.000 0.448 310 I N 1.938 122.549 120.570 0.067 0.000 2.533 310 I HA 0.536 4.700 4.170 -0.009 0.000 0.290 310 I C -0.784 175.438 176.117 0.174 0.000 1.056 310 I CA -1.159 60.219 61.300 0.130 0.000 1.057 310 I CB 2.032 40.139 38.000 0.179 0.000 1.240 310 I HN 0.617 nan 8.210 nan 0.000 0.423 311 I N 5.619 126.256 120.570 0.113 0.000 2.354 311 I HA 0.782 4.946 4.170 -0.009 0.000 0.292 311 I C 0.040 176.238 176.117 0.134 0.000 0.989 311 I CA -0.105 61.247 61.300 0.087 0.000 1.188 311 I CB 1.617 39.624 38.000 0.011 0.000 1.342 311 I HN 0.695 nan 8.210 nan 0.000 0.457 312 A N 3.916 126.863 122.820 0.210 0.000 2.599 312 A HA 0.711 5.025 4.320 -0.009 0.000 0.290 312 A C -0.474 177.237 177.584 0.212 0.000 1.101 312 A CA -0.632 51.523 52.037 0.196 0.000 0.674 312 A CB 1.375 20.478 19.000 0.172 0.000 1.277 312 A HN 0.652 nan 8.150 nan 0.000 0.419 313 S N -0.083 115.698 115.700 0.135 0.000 2.585 313 S HA 0.267 4.731 4.470 -0.009 0.000 0.273 313 S C 0.928 175.640 174.600 0.187 0.000 1.339 313 S CA 0.631 58.897 58.200 0.110 0.000 1.028 313 S CB 1.106 64.344 63.200 0.063 0.000 0.906 313 S HN 0.996 nan 8.310 nan 0.000 0.528 314 Q N 1.354 121.237 119.800 0.139 0.000 2.152 314 Q HA -0.212 4.122 4.340 -0.009 0.000 0.206 314 Q C 1.264 177.386 176.000 0.204 0.000 0.985 314 Q CA 2.420 58.334 55.803 0.184 0.000 0.863 314 Q CB -0.595 28.192 28.738 0.081 0.000 0.904 314 Q HN 0.962 nan 8.270 nan 0.000 0.422 315 D N -1.226 119.247 120.400 0.123 0.000 2.363 315 D HA -0.127 4.508 4.640 -0.009 0.000 0.226 315 D C 0.880 177.217 176.300 0.061 0.000 1.020 315 D CA 0.399 54.453 54.000 0.090 0.000 0.892 315 D CB -0.093 40.739 40.800 0.052 0.000 0.900 315 D HN 0.294 nan 8.370 nan 0.000 0.531 316 Q N -0.877 118.959 119.800 0.060 0.000 2.424 316 Q HA 0.058 4.392 4.340 -0.009 0.000 0.204 316 Q C 1.227 177.154 176.000 -0.122 0.000 0.933 316 Q CA 0.001 55.771 55.803 -0.055 0.000 0.929 316 Q CB -0.352 28.323 28.738 -0.106 0.000 1.037 316 Q HN 0.337 nan 8.270 nan 0.000 0.511 317 F N 2.674 122.503 119.950 -0.201 0.000 2.146 317 F HA -0.149 4.374 4.527 -0.007 0.000 0.298 317 F C 1.390 177.075 175.800 -0.191 0.000 1.096 317 F CA 1.135 58.963 58.000 -0.286 0.000 1.275 317 F CB 0.032 39.049 39.000 0.030 0.000 1.008 317 F HN 0.002 nan 8.300 nan 0.000 0.480 318 D N 0.613 120.923 120.400 -0.150 0.000 2.092 318 D HA -0.190 4.445 4.640 -0.009 0.000 0.193 318 D C 1.384 177.547 176.300 -0.228 0.000 0.994 318 D CA 1.071 54.935 54.000 -0.226 0.000 0.828 318 D CB -0.460 40.285 40.800 -0.092 0.000 0.963 318 D HN 0.268 nan 8.370 nan 0.000 0.450 322 E N 1.923 122.058 120.200 -0.107 0.000 2.077 322 E HA -0.060 4.284 4.350 -0.009 0.000 0.193 322 E C 1.706 178.330 176.600 0.039 0.000 0.989 322 E CA 1.440 57.817 56.400 -0.038 0.000 0.800 322 E CB -0.110 29.563 29.700 -0.046 0.000 0.746 322 E HN 0.351 nan 8.360 nan 0.000 0.452 323 L N -0.305 120.982 121.223 0.108 0.000 2.217 323 L HA -0.013 4.321 4.340 -0.009 0.000 0.211 323 L C 2.377 179.432 176.870 0.307 0.000 1.107 323 L CA 0.869 55.842 54.840 0.222 0.000 0.783 323 L CB -0.441 41.831 42.059 0.353 0.000 0.919 323 L HN 0.187 nan 8.230 nan 0.000 0.442 324 A N -0.003 123.013 122.820 0.326 0.000 2.066 324 A HA -0.150 4.165 4.320 -0.009 0.000 0.218 324 A C 2.251 179.959 177.584 0.207 0.000 1.157 324 A CA 1.006 53.233 52.037 0.317 0.000 0.670 324 A CB -0.227 18.944 19.000 0.285 0.000 0.804 324 A HN 0.287 nan 8.150 nan 0.000 0.453 325 K N 0.506 120.969 120.400 0.105 0.000 2.074 325 K HA -0.241 4.073 4.320 -0.009 0.000 0.209 325 K C 1.965 178.563 176.600 -0.003 0.000 1.048 325 K CA 1.956 58.265 56.287 0.037 0.000 0.926 325 K CB -0.235 32.269 32.500 0.007 0.000 0.713 325 K HN 0.756 nan 8.250 nan 0.000 0.444 326 K N 0.260 120.617 120.400 -0.071 0.000 2.365 326 K HA -0.077 4.237 4.320 -0.009 0.000 0.199 326 K C 0.118 176.542 176.600 -0.294 0.000 1.045 326 K CA 0.961 57.122 56.287 -0.211 0.000 0.962 326 K CB -0.025 32.286 32.500 -0.315 0.000 0.759 326 K HN 0.193 nan 8.250 nan 0.000 0.469 327 H N 2.276 121.346 119.070 0.000 0.000 2.787 327 H HA 0.061 4.612 4.556 -0.009 0.000 0.275 327 H C 0.322 175.660 175.328 0.016 0.000 1.183 327 H CA 0.248 56.297 56.048 0.001 0.000 1.290 327 H CB 1.290 31.041 29.762 -0.018 0.000 1.438 327 H HN 0.300 nan 8.280 nan 0.000 0.487 328 T N -1.257 113.340 114.554 0.072 0.000 3.107 328 T HA -0.095 4.249 4.350 -0.009 0.000 0.249 328 T C 1.265 176.004 174.700 0.065 0.000 1.096 328 T CA -0.257 61.875 62.100 0.054 0.000 1.012 328 T CB 0.043 68.923 68.868 0.019 0.000 0.977 328 T HN 0.502 nan 8.240 nan 0.000 0.527 329 N N 0.648 119.398 118.700 0.084 0.000 2.422 329 N HA 0.029 4.764 4.740 -0.009 0.000 0.181 329 N C 0.418 175.993 175.510 0.108 0.000 1.080 329 N CA 0.130 53.223 53.050 0.072 0.000 0.893 329 N CB 0.345 38.867 38.487 0.057 0.000 0.973 329 N HN 0.397 nan 8.380 nan 0.000 0.456 330 T N -0.488 114.151 114.554 0.141 0.000 2.868 330 T HA 0.382 4.726 4.350 -0.009 0.000 0.306 330 T C -1.999 172.793 174.700 0.153 0.000 1.224 330 T CA -0.832 61.386 62.100 0.196 0.000 1.012 330 T CB 2.371 71.422 68.868 0.304 0.000 1.221 330 T HN 0.111 nan 8.240 nan 0.000 0.499 331 K N 2.745 123.227 120.400 0.136 0.000 2.324 331 K HA 0.711 5.025 4.320 -0.009 0.000 0.253 331 K C -1.355 175.215 176.600 -0.051 0.000 0.932 331 K CA -0.909 55.373 56.287 -0.010 0.000 0.799 331 K CB 1.507 33.929 32.500 -0.129 0.000 1.154 331 K HN 0.436 nan 8.250 nan 0.000 0.425 332 L N 4.445 125.634 121.223 -0.058 0.000 2.289 332 L HA 0.452 4.787 4.340 -0.009 0.000 0.285 332 L C -1.785 175.089 176.870 0.008 0.000 1.049 332 L CA 0.088 54.980 54.840 0.087 0.000 0.804 332 L CB 0.486 42.669 42.059 0.207 0.000 1.195 332 L HN 0.596 nan 8.230 nan 0.000 0.428 333 Y N 2.221 122.715 120.300 0.324 0.000 2.545 333 Y HA 0.464 5.008 4.550 -0.010 0.000 0.348 333 Y C -0.420 175.641 175.900 0.269 0.000 1.002 333 Y CA -0.712 57.575 58.100 0.311 0.000 1.039 333 Y CB 1.631 40.252 38.460 0.269 0.000 1.271 333 Y HN 0.570 nan 8.280 nan 0.000 0.467 334 Q N 3.509 123.469 119.800 0.266 0.000 2.331 334 Q HA 0.437 4.772 4.340 -0.009 0.000 0.257 334 Q C -0.051 175.920 176.000 -0.049 0.000 0.957 334 Q CA -0.195 55.547 55.803 -0.101 0.000 0.923 334 Q CB 0.600 29.028 28.738 -0.516 0.000 1.212 334 Q HN 0.890 nan 8.270 nan 0.000 0.443 335 I N 0.371 120.868 120.570 -0.121 0.000 4.327 335 I HA 0.627 4.792 4.170 -0.009 0.000 0.331 335 I C 0.438 176.506 176.117 -0.082 0.000 1.348 335 I CA -0.102 61.195 61.300 -0.005 0.000 1.152 335 I CB 1.007 39.034 38.000 0.045 0.000 1.151 335 I HN 0.599 nan 8.210 nan 0.000 0.410 336 G N 1.849 110.523 108.800 -0.210 0.000 2.348 336 G HA2 0.423 4.377 3.960 -0.009 0.000 0.296 336 G HA3 0.423 4.377 3.960 -0.009 0.000 0.296 336 G C -1.940 172.816 174.900 -0.241 0.000 1.258 336 G CA -0.424 44.565 45.100 -0.185 0.000 0.868 336 G HN 0.405 nan 8.290 nan 0.000 0.488 337 K N -1.399 118.892 120.400 -0.181 0.000 2.555 337 K HA 0.717 5.031 4.320 -0.009 0.000 0.279 337 K C -1.387 175.137 176.600 -0.125 0.000 0.986 337 K CA -1.051 55.133 56.287 -0.171 0.000 0.880 337 K CB 1.850 34.267 32.500 -0.139 0.000 1.474 337 K HN 0.360 nan 8.250 nan 0.000 0.433 338 I N 2.390 122.896 120.570 -0.107 0.000 2.396 338 I HA 0.277 4.441 4.170 -0.009 0.000 0.292 338 I C 0.556 176.637 176.117 -0.058 0.000 0.999 338 I CA -0.030 61.224 61.300 -0.076 0.000 1.310 338 I CB 0.945 38.906 38.000 -0.064 0.000 1.404 338 I HN 0.964 nan 8.210 nan 0.000 0.496 339 T N 1.686 116.211 114.554 -0.048 0.000 2.858 339 T HA 0.366 4.710 4.350 -0.009 0.000 0.285 339 T C 0.191 174.874 174.700 -0.029 0.000 1.052 339 T CA -0.692 61.385 62.100 -0.038 0.000 1.009 339 T CB 1.624 70.469 68.868 -0.038 0.000 1.241 339 T HN 0.359 nan 8.240 nan 0.000 0.542 340 N N -0.065 118.620 118.700 -0.025 0.000 2.380 340 N HA 0.174 4.908 4.740 -0.009 0.000 0.255 340 N C 1.369 176.868 175.510 -0.018 0.000 1.158 340 N CA 0.199 53.238 53.050 -0.019 0.000 0.878 340 N CB -0.068 38.410 38.487 -0.016 0.000 1.138 340 N HN 0.625 nan 8.380 nan 0.000 0.509 341 S N -1.497 114.190 115.700 -0.021 0.000 2.527 341 S HA 0.141 4.605 4.470 -0.009 0.000 0.222 341 S C 1.606 176.197 174.600 -0.016 0.000 0.985 341 S CA 0.518 58.706 58.200 -0.019 0.000 0.921 341 S CB -0.337 62.850 63.200 -0.022 0.000 0.772 341 S HN 0.367 nan 8.310 nan 0.000 0.529 342 G N 1.757 110.549 108.800 -0.014 0.000 2.175 342 G HA2 -0.318 3.636 3.960 -0.009 0.000 0.265 342 G HA3 -0.318 3.636 3.960 -0.009 0.000 0.265 342 G C -0.076 174.820 174.900 -0.007 0.000 0.979 342 G CA 0.872 45.967 45.100 -0.010 0.000 0.663 342 G HN 1.013 nan 8.290 nan 0.000 0.533 343 K N -2.213 118.181 120.400 -0.009 0.000 2.507 343 K HA 0.749 5.064 4.320 -0.009 0.000 0.284 343 K C -1.099 175.499 176.600 -0.003 0.000 1.038 343 K CA -1.050 55.236 56.287 -0.003 0.000 0.903 343 K CB 1.472 33.968 32.500 -0.006 0.000 1.531 343 K HN 0.256 nan 8.250 nan 0.000 0.430 344 V N 1.373 121.292 119.914 0.009 0.000 2.394 344 V HA 0.299 4.414 4.120 -0.009 0.000 0.282 344 V C -0.745 175.349 176.094 0.000 0.000 1.031 344 V CA -0.491 61.815 62.300 0.011 0.000 0.881 344 V CB 1.037 32.889 31.823 0.047 0.000 0.982 344 V HN 0.672 nan 8.190 nan 0.000 0.451 345 E N 5.072 125.263 120.200 -0.016 0.000 2.165 345 E HA 0.558 4.902 4.350 -0.009 0.000 0.266 345 E C -1.125 175.452 176.600 -0.038 0.000 0.889 345 E CA -0.483 55.901 56.400 -0.028 0.000 0.756 345 E CB 2.448 32.129 29.700 -0.032 0.000 1.131 345 E HN 0.553 nan 8.360 nan 0.000 0.411 346 I N 5.569 126.103 120.570 -0.060 0.000 2.339 346 I HA 0.382 4.546 4.170 -0.009 0.000 0.290 346 I C 0.288 176.356 176.117 -0.081 0.000 0.994 346 I CA -0.599 60.645 61.300 -0.094 0.000 1.191 346 I CB 0.632 38.500 38.000 -0.220 0.000 1.343 346 I HN 0.454 nan 8.210 nan 0.000 0.458 347 I N 0.000 120.532 120.570 -0.064 0.000 2.984 347 I HA 0.000 4.164 4.170 -0.009 0.000 0.288 347 I CA 0.000 61.266 61.300 -0.056 0.000 1.566 347 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 347 I HN 0.000 nan 8.210 nan 0.000 0.494