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 2r56_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVSLRESGGG LVQPGRSLRL ScTASGFTFR HHGMTWVRQA PGKGLEWVAS DATA SEQUENCE LSGSGTKTHF ADSVKGRFTI SRDNSNNTLY LQMDNVRDED TAIYYcAKAK DATA SEQUENCE RVGATGYFDL WGRGTLVTVS SASTKGPSVF PLAPSSKSTS GGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKAE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.042 176.000 0.070 0.000 1.003 1 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 1 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 2 V N 2.985 122.958 119.914 0.099 0.000 2.446 2 V HA 0.635 4.753 4.120 -0.003 0.000 0.276 2 V C -0.631 175.548 176.094 0.141 0.000 1.030 2 V CA 1.385 63.783 62.300 0.165 0.000 1.033 2 V CB 0.743 32.654 31.823 0.148 0.000 0.993 2 V HN 0.446 nan 8.190 nan 0.000 0.477 3 S N 6.332 122.139 115.700 0.179 0.000 2.611 3 S HA 0.714 5.183 4.470 -0.003 0.000 0.268 3 S C -1.344 173.351 174.600 0.160 0.000 1.156 3 S CA -1.055 57.226 58.200 0.135 0.000 0.817 3 S CB 1.488 64.739 63.200 0.084 0.000 1.122 3 S HN 0.771 nan 8.310 nan 0.000 0.466 4 L N 0.915 122.210 121.223 0.120 0.000 2.404 4 L HA 0.599 4.937 4.340 -0.003 0.000 0.272 4 L C -0.473 176.438 176.870 0.068 0.000 0.980 4 L CA -0.556 54.340 54.840 0.095 0.000 0.836 4 L CB 1.982 44.091 42.059 0.083 0.000 1.238 4 L HN 0.648 nan 8.230 nan 0.000 0.408 5 R N 3.436 123.957 120.500 0.035 0.000 2.337 5 R HA 0.295 4.634 4.340 -0.003 0.000 0.319 5 R C -0.682 175.641 176.300 0.037 0.000 0.954 5 R CA -0.695 55.427 56.100 0.038 0.000 0.840 5 R CB 1.963 32.275 30.300 0.020 0.000 1.164 5 R HN 0.526 nan 8.270 nan 0.000 0.472 6 E N 2.131 122.377 120.200 0.077 0.000 2.283 6 E HA 0.457 4.805 4.350 -0.003 0.000 0.271 6 E C -0.611 176.048 176.600 0.099 0.000 1.031 6 E CA -0.605 55.871 56.400 0.127 0.000 0.868 6 E CB 1.869 31.714 29.700 0.242 0.000 1.094 6 E HN 0.541 nan 8.360 nan 0.000 0.401 7 S N -0.882 114.878 115.700 0.101 0.000 2.643 7 S HA 0.705 5.173 4.470 -0.003 0.000 0.270 7 S C 0.514 175.129 174.600 0.026 0.000 1.166 7 S CA -0.264 57.964 58.200 0.047 0.000 0.815 7 S CB 1.300 64.516 63.200 0.027 0.000 1.139 7 S HN 1.148 nan 8.310 nan 0.000 0.472 8 G N -0.355 108.436 108.800 -0.015 0.000 2.278 8 G HA2 0.074 4.033 3.960 -0.003 0.000 0.210 8 G HA3 0.074 4.033 3.960 -0.003 0.000 0.210 8 G C 0.693 175.537 174.900 -0.094 0.000 1.000 8 G CA 0.108 45.176 45.100 -0.053 0.000 0.635 8 G HN 1.663 nan 8.290 nan 0.000 0.495 9 G N 0.297 109.044 108.800 -0.088 0.000 2.554 9 G HA2 0.657 4.615 3.960 -0.003 0.000 0.238 9 G HA3 0.657 4.615 3.960 -0.003 0.000 0.238 9 G C 0.589 175.435 174.900 -0.090 0.000 1.259 9 G CA 1.128 46.164 45.100 -0.107 0.000 0.843 9 G HN 1.659 nan 8.290 nan 0.000 0.582 10 G N -0.263 108.478 108.800 -0.098 0.000 2.348 10 G HA2 0.477 4.436 3.960 -0.003 0.000 0.296 10 G HA3 0.477 4.436 3.960 -0.003 0.000 0.296 10 G C -1.514 173.334 174.900 -0.086 0.000 1.258 10 G CA -0.672 44.375 45.100 -0.089 0.000 0.868 10 G HN 1.110 nan 8.290 nan 0.000 0.488 11 L N 0.697 121.877 121.223 -0.073 0.000 2.305 11 L HA 0.795 5.133 4.340 -0.003 0.000 0.281 11 L C -0.136 176.718 176.870 -0.026 0.000 1.085 11 L CA -0.542 54.271 54.840 -0.045 0.000 0.813 11 L CB 1.283 43.337 42.059 -0.009 0.000 1.157 11 L HN 0.783 nan 8.230 nan 0.000 0.436 12 V N 5.572 125.478 119.914 -0.013 0.000 2.841 12 V HA 0.462 4.580 4.120 -0.003 0.000 0.310 12 V C -0.509 175.595 176.094 0.017 0.000 1.090 12 V CA -0.528 61.762 62.300 -0.016 0.000 0.930 12 V CB 2.187 33.977 31.823 -0.056 0.000 1.014 12 V HN 0.923 nan 8.190 nan 0.000 0.425 13 Q N 5.657 125.466 119.800 0.015 0.000 2.299 13 Q HA 0.390 4.728 4.340 -0.003 0.000 0.246 13 Q C -2.446 173.568 176.000 0.023 0.000 0.935 13 Q CA -1.619 54.201 55.803 0.028 0.000 0.887 13 Q CB 1.344 30.095 28.738 0.022 0.000 1.223 13 Q HN 0.544 nan 8.270 nan 0.000 0.439 14 P HA -0.087 nan 4.420 nan 0.000 0.262 14 P C 0.379 177.691 177.300 0.020 0.000 1.182 14 P CA 1.228 64.347 63.100 0.032 0.000 0.761 14 P CB 0.444 32.165 31.700 0.035 0.000 0.795 15 G N 2.132 110.943 108.800 0.020 0.000 2.268 15 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.240 15 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.240 15 G C 0.587 175.487 174.900 -0.001 0.000 1.010 15 G CA -0.355 44.752 45.100 0.011 0.000 0.618 15 G HN 0.477 nan 8.290 nan 0.000 0.516 16 R N 0.984 121.479 120.500 -0.007 0.000 2.652 16 R HA 0.657 4.996 4.340 -0.003 0.000 0.272 16 R C 0.660 176.934 176.300 -0.044 0.000 1.162 16 R CA 0.580 56.665 56.100 -0.025 0.000 1.199 16 R CB 0.571 30.855 30.300 -0.027 0.000 1.166 16 R HN 0.827 nan 8.270 nan 0.000 0.597 17 S N -0.305 115.354 115.700 -0.069 0.000 2.548 17 S HA 0.681 5.149 4.470 -0.003 0.000 0.286 17 S C -0.944 173.572 174.600 -0.139 0.000 1.098 17 S CA -0.898 57.236 58.200 -0.110 0.000 0.930 17 S CB 1.877 65.014 63.200 -0.104 0.000 1.070 17 S HN 0.337 nan 8.310 nan 0.000 0.480 18 L N 1.049 122.148 121.223 -0.206 0.000 2.393 18 L HA 0.686 5.024 4.340 -0.003 0.000 0.260 18 L C -0.742 175.963 176.870 -0.274 0.000 1.002 18 L CA -0.653 54.055 54.840 -0.219 0.000 0.818 18 L CB 2.212 44.129 42.059 -0.236 0.000 1.369 18 L HN 0.936 nan 8.230 nan 0.000 0.412 19 R N 3.301 123.672 120.500 -0.215 0.000 2.393 19 R HA 0.620 4.958 4.340 -0.003 0.000 0.315 19 R C -1.690 174.513 176.300 -0.161 0.000 0.952 19 R CA -0.765 55.217 56.100 -0.197 0.000 0.842 19 R CB 1.127 31.349 30.300 -0.130 0.000 1.163 19 R HN 0.546 nan 8.270 nan 0.000 0.450 20 L N 2.879 123.964 121.223 -0.230 0.000 2.307 20 L HA 0.427 4.765 4.340 -0.003 0.000 0.282 20 L C -0.272 176.655 176.870 0.095 0.000 1.051 20 L CA 0.210 54.940 54.840 -0.183 0.000 0.804 20 L CB 1.742 43.478 42.059 -0.538 0.000 1.197 20 L HN 0.732 nan 8.230 nan 0.000 0.431 21 S N 1.993 117.805 115.700 0.186 0.000 2.542 21 S HA 0.632 5.100 4.470 -0.003 0.000 0.293 21 S C -0.866 173.838 174.600 0.172 0.000 1.089 21 S CA -0.818 57.503 58.200 0.201 0.000 0.961 21 S CB 1.607 64.921 63.200 0.191 0.000 1.062 21 S HN 0.676 nan 8.310 nan 0.000 0.483 22 c N 3.142 121.769 118.600 0.045 0.000 2.322 22 c HA 0.745 5.313 4.570 -0.003 0.000 0.324 22 c C 0.020 174.012 174.090 -0.163 0.000 1.249 22 c CA -0.011 56.299 56.329 -0.031 0.000 1.453 22 c CB -0.043 42.369 42.510 -0.163 0.000 2.145 22 c HN 0.972 nan 8.230 nan 0.000 0.466 23 T N 5.282 119.759 114.554 -0.129 0.000 2.767 23 T HA 0.625 4.973 4.350 -0.003 0.000 0.288 23 T C 0.245 174.845 174.700 -0.167 0.000 0.963 23 T CA -0.057 61.927 62.100 -0.194 0.000 1.019 23 T CB 1.159 69.947 68.868 -0.133 0.000 0.923 23 T HN 0.983 nan 8.240 nan 0.000 0.468 24 A N 3.008 125.651 122.820 -0.296 0.000 2.294 24 A HA 0.923 5.241 4.320 -0.003 0.000 0.330 24 A C 0.113 177.527 177.584 -0.282 0.000 1.133 24 A CA -0.678 51.232 52.037 -0.211 0.000 0.836 24 A CB 0.962 19.810 19.000 -0.254 0.000 1.190 24 A HN 1.028 nan 8.150 nan 0.000 0.492 25 S N -1.103 114.481 115.700 -0.193 0.000 2.578 25 S HA 0.605 5.073 4.470 -0.003 0.000 0.272 25 S C 0.288 174.873 174.600 -0.025 0.000 1.145 25 S CA 0.326 58.420 58.200 -0.176 0.000 0.835 25 S CB 0.797 63.947 63.200 -0.083 0.000 1.104 25 S HN 2.707 nan 8.310 nan 0.000 0.458 26 G N 0.417 109.200 108.800 -0.028 0.000 2.176 26 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.253 26 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.253 26 G C -0.139 174.895 174.900 0.224 0.000 0.979 26 G CA 0.767 45.930 45.100 0.104 0.000 0.641 26 G HN 2.071 nan 8.290 nan 0.000 0.530 27 F N -2.225 117.744 119.950 0.031 0.000 2.745 27 F HA 0.750 5.276 4.527 -0.003 0.000 0.316 27 F C -0.200 175.652 175.800 0.086 0.000 1.155 27 F CA -0.865 57.170 58.000 0.058 0.000 0.937 27 F CB 0.670 39.689 39.000 0.032 0.000 1.361 27 F HN -0.029 nan 8.300 nan 0.000 0.472 28 T N 3.102 117.804 114.554 0.246 0.000 2.997 28 T HA 0.134 4.482 4.350 -0.003 0.000 0.311 28 T C 0.659 175.474 174.700 0.191 0.000 1.079 28 T CA -0.092 62.022 62.100 0.023 0.000 0.982 28 T CB -0.283 68.447 68.868 -0.230 0.000 1.032 28 T HN 0.582 nan 8.240 nan 0.000 0.581 29 F N 4.258 124.082 119.950 -0.210 0.000 2.063 29 F HA -0.300 4.226 4.527 -0.001 0.000 0.297 29 F C 2.461 178.338 175.800 0.128 0.000 1.099 29 F CA 1.846 59.808 58.000 -0.063 0.000 1.220 29 F CB -0.059 38.812 39.000 -0.216 0.000 0.972 29 F HN 0.537 nan 8.300 nan 0.000 0.487 30 R N -0.831 119.708 120.500 0.066 0.000 2.293 30 R HA -0.127 4.212 4.340 -0.003 0.000 0.219 30 R C 1.316 177.671 176.300 0.092 0.000 1.091 30 R CA 1.872 57.980 56.100 0.013 0.000 1.004 30 R CB -1.356 28.988 30.300 0.073 0.000 0.865 30 R HN 0.516 nan 8.270 nan 0.000 0.469 31 H N -0.421 118.619 119.070 -0.050 0.000 2.526 31 H HA 0.193 4.748 4.556 -0.002 0.000 0.274 31 H C -0.282 174.740 175.328 -0.511 0.000 0.999 31 H CA -0.333 55.581 56.048 -0.224 0.000 1.157 31 H CB 0.277 29.906 29.762 -0.221 0.000 1.407 31 H HN 0.225 nan 8.280 nan 0.000 0.568 32 H N -0.653 118.446 119.070 0.049 0.000 2.851 32 H HA 0.215 4.770 4.556 -0.003 0.000 0.372 32 H C 0.125 175.367 175.328 -0.143 0.000 1.158 32 H CA -0.645 55.378 56.048 -0.041 0.000 1.159 32 H CB 1.997 31.750 29.762 -0.014 0.000 1.757 32 H HN 0.283 nan 8.280 nan 0.000 0.546 33 G N 1.850 110.643 108.800 -0.013 0.000 2.444 33 G HA2 0.407 4.365 3.960 -0.003 0.000 0.268 33 G HA3 0.407 4.365 3.960 -0.003 0.000 0.268 33 G C -0.109 174.734 174.900 -0.095 0.000 1.203 33 G CA -0.445 44.618 45.100 -0.063 0.000 0.835 33 G HN 0.289 nan 8.290 nan 0.000 0.543 34 M N 0.402 119.913 119.600 -0.148 0.000 2.598 34 M HA 0.586 5.064 4.480 -0.003 0.000 0.317 34 M C -0.030 176.115 176.300 -0.258 0.000 1.179 34 M CA -0.653 54.508 55.300 -0.232 0.000 0.936 34 M CB 1.764 34.220 32.600 -0.241 0.000 1.713 34 M HN 0.576 nan 8.290 nan 0.000 0.460 35 T N 0.217 114.490 114.554 -0.469 0.000 2.868 35 T HA 0.680 5.028 4.350 -0.003 0.000 0.306 35 T C -2.328 172.032 174.700 -0.566 0.000 1.224 35 T CA -0.368 61.481 62.100 -0.419 0.000 1.012 35 T CB 1.146 69.710 68.868 -0.506 0.000 1.221 35 T HN 0.594 nan 8.240 nan 0.000 0.499 36 W N 2.324 123.496 121.300 -0.214 0.000 2.475 36 W HA 0.703 5.361 4.660 -0.003 0.000 0.317 36 W C -0.895 175.539 176.519 -0.142 0.000 1.046 36 W CA -0.558 56.711 57.345 -0.126 0.000 1.215 36 W CB 1.903 31.361 29.460 -0.002 0.000 1.335 36 W HN 0.448 nan 8.180 nan 0.000 0.471 37 V N 4.457 124.507 119.914 0.227 0.000 2.735 37 V HA 0.620 4.739 4.120 -0.003 0.000 0.310 37 V C -0.145 176.127 176.094 0.296 0.000 1.061 37 V CA -1.222 61.221 62.300 0.239 0.000 0.913 37 V CB 1.847 33.855 31.823 0.308 0.000 1.005 37 V HN 0.616 nan 8.190 nan 0.000 0.428 38 R N 2.889 123.458 120.500 0.115 0.000 2.912 38 R HA 0.837 5.175 4.340 -0.003 0.000 0.262 38 R C -1.102 175.241 176.300 0.071 0.000 1.057 38 R CA -0.968 55.073 56.100 -0.098 0.000 0.981 38 R CB 2.213 32.093 30.300 -0.700 0.000 1.201 38 R HN 0.615 nan 8.270 nan 0.000 0.484 39 Q N 1.217 121.041 119.800 0.039 0.000 2.374 39 Q HA 0.429 4.768 4.340 -0.003 0.000 0.250 39 Q C -1.506 174.526 176.000 0.052 0.000 0.918 39 Q CA -0.535 55.337 55.803 0.115 0.000 0.778 39 Q CB 2.168 31.073 28.738 0.278 0.000 1.328 39 Q HN 0.848 nan 8.270 nan 0.000 0.445 40 A N 4.803 127.647 122.820 0.040 0.000 2.445 40 A HA 0.464 4.782 4.320 -0.003 0.000 0.242 40 A C -2.271 175.351 177.584 0.063 0.000 1.075 40 A CA -1.022 51.042 52.037 0.046 0.000 0.777 40 A CB -0.182 18.846 19.000 0.046 0.000 1.013 40 A HN 0.585 nan 8.150 nan 0.000 0.493 41 P HA 0.061 nan 4.420 nan 0.000 0.257 41 P C 0.901 178.244 177.300 0.071 0.000 1.153 41 P CA 2.332 65.476 63.100 0.074 0.000 0.762 41 P CB 0.121 31.870 31.700 0.082 0.000 0.743 42 G N 1.994 110.838 108.800 0.072 0.000 2.356 42 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.296 42 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.296 42 G C 0.053 174.988 174.900 0.058 0.000 1.022 42 G CA 0.127 45.266 45.100 0.064 0.000 0.961 42 G HN 0.468 nan 8.290 nan 0.000 0.510 43 K N -0.998 119.439 120.400 0.062 0.000 2.399 43 K HA 0.751 5.070 4.320 -0.003 0.000 0.260 43 K C 0.816 177.453 176.600 0.061 0.000 1.049 43 K CA -0.188 56.133 56.287 0.057 0.000 0.890 43 K CB 0.968 33.502 32.500 0.056 0.000 1.430 43 K HN 0.374 nan 8.250 nan 0.000 0.459 44 G N 0.152 108.987 108.800 0.058 0.000 2.563 44 G HA2 0.437 4.395 3.960 -0.003 0.000 0.283 44 G HA3 0.437 4.395 3.960 -0.003 0.000 0.283 44 G C -0.170 174.779 174.900 0.081 0.000 1.309 44 G CA -0.713 44.422 45.100 0.059 0.000 1.022 44 G HN 0.304 nan 8.290 nan 0.000 0.501 45 L N -0.143 121.131 121.223 0.086 0.000 2.439 45 L HA 0.323 4.662 4.340 -0.003 0.000 0.269 45 L C 0.493 177.461 176.870 0.162 0.000 1.179 45 L CA 0.256 55.177 54.840 0.135 0.000 0.828 45 L CB 0.818 42.960 42.059 0.138 0.000 1.106 45 L HN 0.496 nan 8.230 nan 0.000 0.467 46 E N 2.024 122.338 120.200 0.190 0.000 2.274 46 E HA 0.095 4.443 4.350 -0.003 0.000 0.269 46 E C -1.639 175.107 176.600 0.244 0.000 0.891 46 E CA -0.745 55.771 56.400 0.193 0.000 0.784 46 E CB 1.378 31.142 29.700 0.108 0.000 1.225 46 E HN 0.469 nan 8.360 nan 0.000 0.412 47 W N 5.790 127.167 121.300 0.129 0.000 2.210 47 W HA 0.165 4.825 4.660 -0.000 0.000 0.330 47 W C -0.314 176.278 176.519 0.123 0.000 1.334 47 W CA 0.097 57.520 57.345 0.130 0.000 1.227 47 W CB 0.798 30.340 29.460 0.135 0.000 1.178 47 W HN 0.351 nan 8.180 nan 0.000 0.560 48 V N 4.402 123.877 119.914 -0.732 0.000 2.735 48 V HA 0.525 4.643 4.120 -0.003 0.000 0.234 48 V C 0.683 176.108 176.094 -1.116 0.000 1.121 48 V CA 0.785 62.697 62.300 -0.645 0.000 1.160 48 V CB -0.808 30.959 31.823 -0.094 0.000 0.908 48 V HN 0.714 nan 8.190 nan 0.000 0.495 49 A N -0.895 121.408 122.820 -0.862 0.000 2.606 49 A HA 0.804 5.122 4.320 -0.003 0.000 0.293 49 A C -0.867 176.654 177.584 -0.105 0.000 1.082 49 A CA -0.280 51.405 52.037 -0.587 0.000 0.685 49 A CB 1.960 20.798 19.000 -0.271 0.000 1.284 49 A HN 0.138 nan 8.150 nan 0.000 0.408 50 S N -0.735 115.028 115.700 0.104 0.000 2.599 50 S HA 0.857 5.325 4.470 -0.003 0.000 0.287 50 S C -1.541 173.092 174.600 0.055 0.000 1.105 50 S CA -0.420 57.900 58.200 0.200 0.000 0.899 50 S CB 1.676 65.128 63.200 0.421 0.000 1.100 50 S HN 1.334 nan 8.310 nan 0.000 0.482 51 L N 1.997 123.244 121.223 0.039 0.000 2.472 51 L HA 0.625 4.963 4.340 -0.003 0.000 0.260 51 L C -0.068 176.801 176.870 -0.001 0.000 0.963 51 L CA -0.187 54.660 54.840 0.012 0.000 0.829 51 L CB 2.009 44.072 42.059 0.007 0.000 1.348 51 L HN 0.784 nan 8.230 nan 0.000 0.408 52 S N 1.949 117.653 115.700 0.005 0.000 2.641 52 S HA 0.465 4.934 4.470 -0.003 0.000 0.261 52 S C 1.172 175.738 174.600 -0.057 0.000 1.257 52 S CA -0.078 58.111 58.200 -0.017 0.000 0.983 52 S CB 0.787 63.987 63.200 0.000 0.000 0.990 52 S HN 0.980 nan 8.310 nan 0.000 0.572 53 G N 0.716 109.474 108.800 -0.070 0.000 2.418 53 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.217 53 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.217 53 G C 1.630 176.495 174.900 -0.058 0.000 1.158 53 G CA 1.040 46.082 45.100 -0.097 0.000 0.771 53 G HN 0.970 nan 8.290 nan 0.000 0.545 54 S N -0.527 115.160 115.700 -0.021 0.000 2.406 54 S HA 0.297 4.766 4.470 -0.003 0.000 0.228 54 S C 2.032 176.643 174.600 0.019 0.000 1.020 54 S CA 1.250 59.454 58.200 0.007 0.000 0.965 54 S CB -0.248 62.959 63.200 0.010 0.000 0.798 54 S HN 1.636 nan 8.310 nan 0.000 0.488 55 G N 0.748 109.554 108.800 0.011 0.000 2.175 55 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.244 55 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.244 55 G C 0.871 175.793 174.900 0.036 0.000 0.982 55 G CA 0.902 46.020 45.100 0.031 0.000 0.641 55 G HN 1.094 nan 8.290 nan 0.000 0.527 56 T N -2.099 112.471 114.554 0.026 0.000 3.085 56 T HA 0.323 4.672 4.350 -0.003 0.000 0.263 56 T C 0.843 175.550 174.700 0.013 0.000 1.127 56 T CA 1.214 63.329 62.100 0.024 0.000 1.103 56 T CB 0.178 69.058 68.868 0.020 0.000 0.921 56 T HN 0.428 nan 8.240 nan 0.000 0.510 57 K N 2.522 122.927 120.400 0.007 0.000 2.483 57 K HA 0.465 4.783 4.320 -0.003 0.000 0.256 57 K C -0.550 176.028 176.600 -0.037 0.000 0.961 57 K CA -0.523 55.753 56.287 -0.018 0.000 0.873 57 K CB 1.905 34.422 32.500 0.028 0.000 1.107 57 K HN 0.369 nan 8.250 nan 0.000 0.432 58 T N -0.607 113.867 114.554 -0.135 0.000 2.924 58 T HA 0.482 4.830 4.350 -0.003 0.000 0.291 58 T C -0.604 173.858 174.700 -0.396 0.000 1.045 58 T CA -0.742 61.252 62.100 -0.176 0.000 1.015 58 T CB 1.565 70.360 68.868 -0.123 0.000 1.103 58 T HN 0.486 nan 8.240 nan 0.000 0.496 59 H N 0.452 119.375 119.070 -0.244 0.000 2.954 59 H HA 0.503 5.057 4.556 -0.003 0.000 0.361 59 H C -1.498 173.644 175.328 -0.309 0.000 1.122 59 H CA -0.419 55.608 56.048 -0.034 0.000 1.217 59 H CB 1.522 31.428 29.762 0.241 0.000 1.776 59 H HN 0.587 nan 8.280 nan 0.000 0.533 60 F N 0.251 120.389 119.950 0.314 0.000 2.618 60 F HA 0.654 5.180 4.527 -0.003 0.000 0.332 60 F C 0.444 176.261 175.800 0.029 0.000 1.061 60 F CA -0.963 57.046 58.000 0.014 0.000 0.974 60 F CB 1.249 40.255 39.000 0.010 0.000 1.310 60 F HN 0.507 nan 8.300 nan 0.000 0.491 61 A N 0.459 123.274 122.820 -0.009 0.000 2.306 61 A HA 0.383 4.701 4.320 -0.003 0.000 0.314 61 A C 0.561 178.200 177.584 0.091 0.000 1.164 61 A CA -0.485 51.604 52.037 0.085 0.000 0.822 61 A CB 0.323 19.279 19.000 -0.074 0.000 1.130 61 A HN 0.797 nan 8.150 nan 0.000 0.496 62 D N 1.248 121.719 120.400 0.118 0.000 2.133 62 D HA -0.165 4.473 4.640 -0.003 0.000 0.195 62 D C 2.201 178.496 176.300 -0.008 0.000 0.997 62 D CA 2.281 56.318 54.000 0.063 0.000 0.840 62 D CB -0.166 40.676 40.800 0.071 0.000 0.947 62 D HN 0.663 nan 8.370 nan 0.000 0.452 63 S N -0.810 114.874 115.700 -0.027 0.000 2.584 63 S HA -0.043 4.426 4.470 -0.003 0.000 0.240 63 S C 1.555 176.039 174.600 -0.194 0.000 0.975 63 S CA 0.325 58.476 58.200 -0.082 0.000 0.949 63 S CB 0.346 63.507 63.200 -0.066 0.000 0.761 63 S HN 0.116 nan 8.310 nan 0.000 0.536 64 V N -0.344 119.435 119.914 -0.225 0.000 3.380 64 V HA 0.324 4.442 4.120 -0.003 0.000 0.277 64 V C 0.442 176.373 176.094 -0.273 0.000 1.590 64 V CA -0.361 61.676 62.300 -0.438 0.000 1.019 64 V CB 0.344 31.752 31.823 -0.692 0.000 0.828 64 V HN 0.427 nan 8.190 nan 0.000 0.427 65 K N 0.622 120.935 120.400 -0.145 0.000 2.489 65 K HA 0.322 4.640 4.320 -0.003 0.000 0.278 65 K C 1.251 177.741 176.600 -0.184 0.000 1.000 65 K CA 1.404 57.584 56.287 -0.178 0.000 1.012 65 K CB 0.399 32.871 32.500 -0.047 0.000 0.903 65 K HN 0.448 nan 8.250 nan 0.000 0.485 66 G N 3.729 112.376 108.800 -0.255 0.000 2.268 66 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.240 66 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.240 66 G C 0.997 175.835 174.900 -0.104 0.000 1.010 66 G CA 0.464 45.469 45.100 -0.158 0.000 0.618 66 G HN 0.699 nan 8.290 nan 0.000 0.516 67 R N -1.240 119.218 120.500 -0.069 0.000 2.191 67 R HA 0.379 4.717 4.340 -0.003 0.000 0.196 67 R C 0.176 176.656 176.300 0.301 0.000 0.991 67 R CA 0.261 56.414 56.100 0.088 0.000 1.075 67 R CB 0.286 30.647 30.300 0.102 0.000 1.040 67 R HN 0.256 nan 8.270 nan 0.000 0.526 68 F N 0.853 120.702 119.950 -0.169 0.000 2.422 68 F HA 0.331 4.856 4.527 -0.003 0.000 0.333 68 F C 0.545 176.245 175.800 -0.167 0.000 1.095 68 F CA -1.262 56.669 58.000 -0.116 0.000 1.038 68 F CB 1.826 40.819 39.000 -0.011 0.000 1.156 68 F HN -0.277 nan 8.300 nan 0.000 0.483 69 T N 4.723 119.362 114.554 0.142 0.000 2.881 69 T HA 0.577 4.925 4.350 -0.003 0.000 0.291 69 T C -0.768 174.139 174.700 0.344 0.000 0.990 69 T CA -0.535 61.697 62.100 0.221 0.000 0.976 69 T CB 0.563 69.467 68.868 0.060 0.000 0.970 69 T HN 0.562 nan 8.240 nan 0.000 0.438 70 I N 4.773 125.678 120.570 0.558 0.000 2.532 70 I HA 0.691 4.860 4.170 -0.003 0.000 0.292 70 I C -0.193 176.099 176.117 0.291 0.000 1.014 70 I CA 0.181 61.694 61.300 0.356 0.000 1.340 70 I CB 1.101 39.233 38.000 0.219 0.000 1.422 70 I HN 0.980 nan 8.210 nan 0.000 0.528 71 S N 6.758 122.642 115.700 0.306 0.000 2.588 71 S HA 0.643 5.112 4.470 -0.003 0.000 0.269 71 S C -0.968 173.837 174.600 0.342 0.000 1.157 71 S CA -1.060 57.309 58.200 0.283 0.000 0.824 71 S CB 1.945 65.297 63.200 0.253 0.000 1.126 71 S HN 0.896 nan 8.310 nan 0.000 0.464 72 R N 0.257 120.943 120.500 0.310 0.000 2.707 72 R HA 0.555 4.893 4.340 -0.003 0.000 0.272 72 R C -2.392 174.104 176.300 0.327 0.000 1.011 72 R CA -0.474 55.817 56.100 0.320 0.000 0.893 72 R CB 2.008 32.452 30.300 0.239 0.000 1.233 72 R HN 0.727 nan 8.270 nan 0.000 0.464 73 D N 2.468 123.060 120.400 0.321 0.000 2.408 73 D HA 0.193 4.832 4.640 -0.003 0.000 0.261 73 D C -1.038 175.377 176.300 0.192 0.000 1.190 73 D CA -0.463 53.684 54.000 0.245 0.000 0.910 73 D CB 0.830 41.798 40.800 0.280 0.000 1.097 73 D HN 0.453 nan 8.370 nan 0.000 0.522 74 N N 1.973 120.807 118.700 0.223 0.000 2.892 74 N HA 0.082 4.821 4.740 -0.003 0.000 0.300 74 N C 0.022 175.590 175.510 0.096 0.000 1.211 74 N CA 0.128 53.310 53.050 0.221 0.000 1.158 74 N CB 0.639 39.241 38.487 0.191 0.000 1.455 74 N HN 0.266 nan 8.380 nan 0.000 0.524 75 S N -0.010 115.710 115.700 0.035 0.000 2.842 75 S HA -0.047 4.421 4.470 -0.003 0.000 0.240 75 S C 0.859 175.428 174.600 -0.052 0.000 0.987 75 S CA -0.455 57.745 58.200 0.000 0.000 1.166 75 S CB 0.108 63.319 63.200 0.018 0.000 0.942 75 S HN 0.528 nan 8.310 nan 0.000 0.403 76 N N 2.156 120.811 118.700 -0.076 0.000 2.203 76 N HA 0.229 4.967 4.740 -0.003 0.000 0.207 76 N C -0.397 174.939 175.510 -0.289 0.000 1.130 76 N CA -0.027 52.945 53.050 -0.130 0.000 0.861 76 N CB -0.970 37.479 38.487 -0.064 0.000 1.005 76 N HN 0.476 nan 8.380 nan 0.000 0.507 77 N N -0.489 117.952 118.700 -0.431 0.000 2.725 77 N HA -0.152 4.586 4.740 -0.003 0.000 0.251 77 N C -1.144 173.654 175.510 -1.187 0.000 1.031 77 N CA 0.911 53.359 53.050 -1.004 0.000 0.720 77 N CB -1.149 36.906 38.487 -0.719 0.000 0.930 77 N HN 0.329 nan 8.380 nan 0.000 0.543 78 T N 0.930 114.969 114.554 -0.859 0.000 2.841 78 T HA 0.472 4.820 4.350 -0.003 0.000 0.283 78 T C -0.246 174.155 174.700 -0.498 0.000 1.000 78 T CA -0.600 61.100 62.100 -0.666 0.000 0.977 78 T CB 2.594 71.124 68.868 -0.563 0.000 0.979 78 T HN 0.117 nan 8.240 nan 0.000 0.446 79 L N 3.989 124.985 121.223 -0.379 0.000 2.313 79 L HA 0.589 4.927 4.340 -0.003 0.000 0.283 79 L C -1.587 175.183 176.870 -0.167 0.000 1.013 79 L CA -0.630 54.163 54.840 -0.079 0.000 0.816 79 L CB 0.875 42.959 42.059 0.042 0.000 1.236 79 L HN 0.680 nan 8.230 nan 0.000 0.419 80 Y N 4.711 125.211 120.300 0.334 0.000 2.567 80 Y HA 0.661 5.209 4.550 -0.003 0.000 0.333 80 Y C -0.289 175.833 175.900 0.370 0.000 1.106 80 Y CA -0.950 57.331 58.100 0.300 0.000 1.157 80 Y CB 1.826 40.369 38.460 0.138 0.000 1.277 80 Y HN 0.498 nan 8.280 nan 0.000 0.490 81 L N 2.098 123.440 121.223 0.197 0.000 2.596 81 L HA 0.419 4.757 4.340 -0.003 0.000 0.265 81 L C -1.500 175.177 176.870 -0.321 0.000 0.962 81 L CA -0.605 54.095 54.840 -0.234 0.000 0.891 81 L CB 1.708 43.074 42.059 -1.155 0.000 1.248 81 L HN 0.635 nan 8.230 nan 0.000 0.410 82 Q N 4.884 124.543 119.800 -0.234 0.000 2.360 82 Q HA 0.597 4.935 4.340 -0.003 0.000 0.254 82 Q C -1.242 174.451 176.000 -0.511 0.000 0.975 82 Q CA 0.184 55.815 55.803 -0.288 0.000 0.912 82 Q CB 1.090 29.743 28.738 -0.142 0.000 1.212 82 Q HN 0.675 nan 8.270 nan 0.000 0.452 83 M N 3.932 123.107 119.600 -0.707 0.000 2.055 83 M HA 0.375 4.854 4.480 -0.003 0.000 0.347 83 M C -0.956 175.108 176.300 -0.394 0.000 1.123 83 M CA -0.533 54.138 55.300 -1.048 0.000 1.035 83 M CB 0.988 32.846 32.600 -1.236 0.000 1.484 83 M HN 0.433 nan 8.290 nan 0.000 0.428 84 D N 1.879 122.200 120.400 -0.132 0.000 2.269 84 D HA 0.196 4.835 4.640 -0.003 0.000 0.244 84 D C 0.074 176.413 176.300 0.065 0.000 0.992 84 D CA -0.306 53.674 54.000 -0.033 0.000 0.894 84 D CB 1.277 42.060 40.800 -0.029 0.000 1.248 84 D HN 0.617 nan 8.370 nan 0.000 0.468 85 N N 0.462 119.178 118.700 0.028 0.000 2.667 85 N HA -0.201 4.537 4.740 -0.003 0.000 0.263 85 N C -0.660 174.899 175.510 0.082 0.000 1.038 85 N CA 0.292 53.366 53.050 0.040 0.000 0.749 85 N CB -1.009 37.497 38.487 0.031 0.000 0.892 85 N HN 0.300 nan 8.380 nan 0.000 0.546 86 V N -0.220 119.742 119.914 0.080 0.000 2.529 86 V HA 0.344 4.463 4.120 -0.003 0.000 0.292 86 V C 1.094 177.238 176.094 0.083 0.000 1.028 86 V CA -0.229 62.142 62.300 0.119 0.000 1.074 86 V CB 0.754 32.621 31.823 0.072 0.000 0.958 86 V HN 0.311 nan 8.190 nan 0.000 0.481 87 R N 3.003 123.557 120.500 0.089 0.000 2.549 87 R HA 0.409 4.747 4.340 -0.003 0.000 0.259 87 R C 0.668 177.012 176.300 0.073 0.000 1.095 87 R CA -0.443 55.693 56.100 0.061 0.000 1.148 87 R CB 0.619 30.942 30.300 0.038 0.000 1.181 87 R HN 0.755 nan 8.270 nan 0.000 0.571 88 D N 1.445 121.883 120.400 0.062 0.000 2.144 88 D HA -0.140 4.498 4.640 -0.003 0.000 0.199 88 D C 0.963 177.310 176.300 0.078 0.000 0.984 88 D CA 1.438 55.481 54.000 0.071 0.000 0.834 88 D CB 0.087 40.924 40.800 0.062 0.000 0.955 88 D HN 0.504 nan 8.370 nan 0.000 0.465 89 E N 0.942 121.181 120.200 0.064 0.000 2.463 89 E HA -0.100 4.249 4.350 -0.003 0.000 0.201 89 E C 1.048 177.698 176.600 0.083 0.000 1.045 89 E CA 0.533 56.969 56.400 0.059 0.000 0.872 89 E CB -0.054 29.665 29.700 0.032 0.000 0.797 89 E HN 0.263 nan 8.360 nan 0.000 0.538 90 D N 0.022 120.498 120.400 0.126 0.000 2.349 90 D HA -0.013 4.626 4.640 -0.003 0.000 0.215 90 D C -0.058 176.405 176.300 0.272 0.000 1.016 90 D CA 0.383 54.523 54.000 0.233 0.000 0.870 90 D CB 0.063 41.051 40.800 0.314 0.000 0.917 90 D HN 0.032 nan 8.370 nan 0.000 0.524 91 T N 1.567 116.224 114.554 0.172 0.000 2.829 91 T HA 0.414 4.762 4.350 -0.003 0.000 0.293 91 T C 0.242 175.031 174.700 0.149 0.000 0.970 91 T CA 0.119 62.312 62.100 0.155 0.000 1.168 91 T CB 0.718 69.648 68.868 0.103 0.000 0.911 91 T HN 0.165 nan 8.240 nan 0.000 0.535 92 A N 3.774 126.708 122.820 0.190 0.000 2.490 92 A HA 0.564 4.882 4.320 -0.003 0.000 0.292 92 A C -1.441 176.203 177.584 0.101 0.000 1.047 92 A CA -0.943 51.142 52.037 0.079 0.000 0.632 92 A CB 0.639 19.590 19.000 -0.081 0.000 1.323 92 A HN 0.697 nan 8.150 nan 0.000 0.448 93 I N 1.445 121.999 120.570 -0.026 0.000 2.301 93 I HA 0.288 4.456 4.170 -0.003 0.000 0.292 93 I C -1.146 174.839 176.117 -0.220 0.000 1.046 93 I CA -0.201 61.030 61.300 -0.115 0.000 1.282 93 I CB 0.485 38.335 38.000 -0.251 0.000 1.409 93 I HN 0.509 nan 8.210 nan 0.000 0.484 94 Y N 6.386 126.607 120.300 -0.131 0.000 2.404 94 Y HA 0.291 4.839 4.550 -0.003 0.000 0.344 94 Y C -0.256 175.718 175.900 0.124 0.000 0.995 94 Y CA -0.289 57.844 58.100 0.055 0.000 1.201 94 Y CB 0.194 38.660 38.460 0.009 0.000 1.151 94 Y HN 0.342 nan 8.280 nan 0.000 0.517 95 Y N 1.623 122.179 120.300 0.427 0.000 2.334 95 Y HA 0.363 4.911 4.550 -0.003 0.000 0.328 95 Y C 0.208 176.214 175.900 0.176 0.000 1.130 95 Y CA -0.896 57.421 58.100 0.361 0.000 1.163 95 Y CB 1.174 39.901 38.460 0.445 0.000 1.207 95 Y HN 0.578 nan 8.280 nan 0.000 0.471 96 c N 3.952 122.596 118.600 0.074 0.000 2.285 96 c HA 0.907 5.475 4.570 -0.003 0.000 0.335 96 c C -0.096 173.728 174.090 -0.443 0.000 1.267 96 c CA -0.361 55.666 56.329 -0.504 0.000 1.762 96 c CB -1.762 40.493 42.510 -0.424 0.000 2.365 96 c HN 0.849 nan 8.230 nan 0.000 0.527 97 A N 5.819 128.187 122.820 -0.754 0.000 2.435 97 A HA 0.744 5.062 4.320 -0.003 0.000 0.304 97 A C -0.997 176.180 177.584 -0.679 0.000 1.064 97 A CA -0.666 50.805 52.037 -0.944 0.000 0.727 97 A CB 1.003 18.856 19.000 -1.911 0.000 1.284 97 A HN 0.923 nan 8.150 nan 0.000 0.415 98 K N 2.125 122.258 120.400 -0.444 0.000 2.213 98 K HA 0.681 5.000 4.320 -0.003 0.000 0.270 98 K C -0.049 176.483 176.600 -0.113 0.000 1.002 98 K CA -0.317 55.798 56.287 -0.287 0.000 0.868 98 K CB 1.398 33.648 32.500 -0.417 0.000 1.093 98 K HN 0.888 nan 8.250 nan 0.000 0.454 99 A N 3.633 126.449 122.820 -0.007 0.000 2.351 99 A HA 0.132 4.451 4.320 -0.003 0.000 0.257 99 A C 0.876 178.440 177.584 -0.034 0.000 1.087 99 A CA -0.354 51.710 52.037 0.045 0.000 0.798 99 A CB 0.702 19.722 19.000 0.034 0.000 1.033 99 A HN 1.055 nan 8.150 nan 0.000 0.488 100 K N 0.368 120.674 120.400 -0.157 0.000 2.155 100 K HA -0.064 4.254 4.320 -0.003 0.000 0.203 100 K C 0.674 177.336 176.600 0.104 0.000 1.052 100 K CA 0.999 57.269 56.287 -0.028 0.000 0.948 100 K CB -0.003 32.467 32.500 -0.050 0.000 0.728 100 K HN 0.767 nan 8.250 nan 0.000 0.448 101 R N -0.675 119.794 120.500 -0.052 0.000 2.893 101 R HA 0.172 4.510 4.340 -0.003 0.000 0.245 101 R C 1.480 177.709 176.300 -0.118 0.000 1.192 101 R CA -0.236 55.809 56.100 -0.091 0.000 1.077 101 R CB 0.803 31.031 30.300 -0.119 0.000 1.253 101 R HN -0.160 nan 8.270 nan 0.000 0.505 102 V N -0.937 118.877 119.914 -0.166 0.000 2.759 102 V HA 0.019 4.137 4.120 -0.003 0.000 0.256 102 V C 1.092 177.133 176.094 -0.089 0.000 1.080 102 V CA 1.395 63.607 62.300 -0.147 0.000 1.101 102 V CB -1.084 30.650 31.823 -0.149 0.000 0.698 102 V HN 0.777 nan 8.190 nan 0.000 0.477 103 G N -0.802 107.950 108.800 -0.079 0.000 2.557 103 G HA2 0.582 4.541 3.960 -0.003 0.000 0.302 103 G HA3 0.582 4.541 3.960 -0.003 0.000 0.302 103 G C -0.083 174.791 174.900 -0.044 0.000 1.311 103 G CA -0.382 44.689 45.100 -0.048 0.000 1.030 103 G HN 0.633 nan 8.290 nan 0.000 0.509 104 A N -0.018 122.798 122.820 -0.007 0.000 2.545 104 A HA 0.437 4.756 4.320 -0.003 0.000 0.297 104 A C 1.418 178.962 177.584 -0.067 0.000 1.340 104 A CA 0.358 52.403 52.037 0.014 0.000 1.016 104 A CB -0.414 18.627 19.000 0.068 0.000 1.122 104 A HN 0.558 nan 8.150 nan 0.000 0.537 105 T N 1.294 115.764 114.554 -0.141 0.000 2.770 105 T HA 0.256 4.604 4.350 -0.003 0.000 0.263 105 T C 1.769 176.266 174.700 -0.337 0.000 1.039 105 T CA 1.628 63.538 62.100 -0.316 0.000 1.142 105 T CB -0.046 68.455 68.868 -0.611 0.000 0.868 105 T HN 1.666 nan 8.240 nan 0.000 0.435 106 G N 0.635 109.212 108.800 -0.373 0.000 2.428 106 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.199 106 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.199 106 G C -0.053 174.373 174.900 -0.790 0.000 1.005 106 G CA -0.198 44.684 45.100 -0.363 0.000 0.671 106 G HN 0.679 nan 8.290 nan 0.000 0.485 107 Y N -0.315 119.415 120.300 -0.952 0.000 2.446 107 Y HA 0.822 5.369 4.550 -0.004 0.000 0.345 107 Y C -0.914 174.322 175.900 -1.106 0.000 0.984 107 Y CA -2.501 54.955 58.100 -1.074 0.000 1.058 107 Y CB 1.215 39.412 38.460 -0.439 0.000 1.220 107 Y HN 0.040 nan 8.280 nan 0.000 0.455 108 F N 1.725 121.752 119.950 0.128 0.000 2.499 108 F HA 0.325 4.851 4.527 -0.002 0.000 0.333 108 F C -0.046 175.855 175.800 0.168 0.000 1.138 108 F CA -1.657 56.328 58.000 -0.025 0.000 0.945 108 F CB 1.484 40.269 39.000 -0.357 0.000 1.181 108 F HN 0.603 nan 8.300 nan 0.000 0.435 109 D N 0.808 121.316 120.400 0.181 0.000 2.355 109 D HA 0.125 4.764 4.640 -0.003 0.000 0.218 109 D C -0.021 176.374 176.300 0.157 0.000 1.004 109 D CA 0.503 54.599 54.000 0.160 0.000 0.880 109 D CB 0.515 41.346 40.800 0.052 0.000 0.911 109 D HN 0.295 nan 8.370 nan 0.000 0.528 110 L N -0.133 121.164 121.223 0.123 0.000 2.438 110 L HA 0.553 4.891 4.340 -0.003 0.000 0.270 110 L C -1.969 174.991 176.870 0.150 0.000 0.972 110 L CA -0.629 54.274 54.840 0.105 0.000 0.831 110 L CB 1.552 43.527 42.059 -0.141 0.000 1.273 110 L HN -0.084 nan 8.230 nan 0.000 0.405 111 W N 2.655 123.949 121.300 -0.011 0.000 2.967 111 W HA 0.849 5.507 4.660 -0.003 0.000 0.342 111 W C 0.343 176.887 176.519 0.042 0.000 1.162 111 W CA -0.509 56.841 57.345 0.008 0.000 1.085 111 W CB 1.711 31.175 29.460 0.007 0.000 1.460 111 W HN 0.707 nan 8.180 nan 0.000 0.584 112 G N -0.038 108.977 108.800 0.358 0.000 2.597 112 G HA2 0.456 4.414 3.960 -0.003 0.000 0.317 112 G HA3 0.456 4.414 3.960 -0.003 0.000 0.317 112 G C 0.125 175.241 174.900 0.360 0.000 1.230 112 G CA -0.805 44.452 45.100 0.263 0.000 0.996 112 G HN 0.476 nan 8.290 nan 0.000 0.490 113 R N -0.464 120.191 120.500 0.258 0.000 2.235 113 R HA 0.246 4.584 4.340 -0.003 0.000 0.213 113 R C 1.301 177.747 176.300 0.244 0.000 1.059 113 R CA 0.841 57.100 56.100 0.266 0.000 0.997 113 R CB -0.216 30.174 30.300 0.150 0.000 0.884 113 R HN 1.028 nan 8.270 nan 0.000 0.462 114 G N 0.238 109.125 108.800 0.144 0.000 2.699 114 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.686 114 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.686 114 G C -0.686 174.179 174.900 -0.059 0.000 1.301 114 G CA -0.644 44.367 45.100 -0.148 0.000 0.816 114 G HN 0.115 nan 8.290 nan 0.000 0.595 115 T N 0.127 114.665 114.554 -0.026 0.000 2.886 115 T HA 0.580 4.928 4.350 -0.003 0.000 0.292 115 T C -0.206 174.501 174.700 0.013 0.000 1.012 115 T CA -0.542 61.562 62.100 0.007 0.000 0.982 115 T CB 2.070 70.960 68.868 0.035 0.000 1.018 115 T HN 1.402 nan 8.240 nan 0.000 0.451 116 L N 3.664 124.881 121.223 -0.009 0.000 2.290 116 L HA 0.641 4.979 4.340 -0.003 0.000 0.284 116 L C -0.921 175.948 176.870 -0.002 0.000 1.078 116 L CA -0.162 54.681 54.840 0.005 0.000 0.815 116 L CB 0.538 42.578 42.059 -0.031 0.000 1.162 116 L HN 0.522 nan 8.230 nan 0.000 0.435 117 V N 4.480 124.425 119.914 0.052 0.000 2.384 117 V HA 0.486 4.605 4.120 -0.003 0.000 0.287 117 V C -0.046 176.059 176.094 0.018 0.000 1.020 117 V CA -0.427 61.864 62.300 -0.014 0.000 0.850 117 V CB 1.648 33.408 31.823 -0.106 0.000 0.987 117 V HN 0.863 nan 8.190 nan 0.000 0.436 118 T N 4.325 118.859 114.554 -0.033 0.000 2.791 118 T HA 0.354 4.703 4.350 -0.003 0.000 0.288 118 T C -0.448 174.256 174.700 0.007 0.000 0.999 118 T CA -0.280 61.803 62.100 -0.027 0.000 0.952 118 T CB 1.513 70.299 68.868 -0.135 0.000 0.938 118 T HN 0.467 nan 8.240 nan 0.000 0.444 119 V N 4.851 124.797 119.914 0.052 0.000 2.318 119 V HA 0.756 4.875 4.120 -0.003 0.000 0.271 119 V C -0.174 175.983 176.094 0.105 0.000 1.030 119 V CA 0.057 62.396 62.300 0.065 0.000 0.844 119 V CB 0.125 31.987 31.823 0.065 0.000 1.015 119 V HN 1.017 nan 8.190 nan 0.000 0.460 120 S N 4.076 119.859 115.700 0.137 0.000 2.671 120 S HA 0.516 4.985 4.470 -0.003 0.000 0.277 120 S C 0.334 175.021 174.600 0.145 0.000 1.165 120 S CA 0.060 58.369 58.200 0.181 0.000 0.822 120 S CB 1.908 65.321 63.200 0.354 0.000 1.150 120 S HN 0.508 nan 8.310 nan 0.000 0.479 121 S N 0.165 115.930 115.700 0.108 0.000 2.511 121 S HA 0.499 4.968 4.470 -0.003 0.000 0.214 121 S C 1.014 175.637 174.600 0.038 0.000 0.997 121 S CA 0.179 58.416 58.200 0.062 0.000 0.908 121 S CB -0.261 62.958 63.200 0.031 0.000 0.803 121 S HN 1.036 nan 8.310 nan 0.000 0.504 122 A N 1.640 124.465 122.820 0.007 0.000 2.429 122 A HA 0.473 4.792 4.320 -0.003 0.000 0.242 122 A C 0.470 178.052 177.584 -0.003 0.000 1.088 122 A CA -0.006 51.947 52.037 -0.139 0.000 0.784 122 A CB 0.136 18.771 19.000 -0.607 0.000 1.038 122 A HN 0.298 nan 8.150 nan 0.000 0.501 123 S N -0.252 115.427 115.700 -0.035 0.000 2.616 123 S HA 0.447 4.915 4.470 -0.003 0.000 0.277 123 S C 0.298 175.001 174.600 0.171 0.000 1.234 123 S CA -0.459 57.779 58.200 0.065 0.000 1.028 123 S CB 1.070 64.287 63.200 0.028 0.000 0.988 123 S HN 0.759 nan 8.310 nan 0.000 0.522 124 T N 3.180 117.850 114.554 0.193 0.000 2.916 124 T HA 0.202 4.551 4.350 -0.003 0.000 0.303 124 T C 0.038 174.861 174.700 0.204 0.000 1.025 124 T CA 0.136 62.377 62.100 0.234 0.000 1.142 124 T CB 0.091 69.015 68.868 0.094 0.000 0.947 124 T HN 0.452 nan 8.240 nan 0.000 0.544 125 K N 1.721 122.304 120.400 0.306 0.000 2.565 125 K HA 0.500 4.818 4.320 -0.003 0.000 0.249 125 K C 0.087 176.905 176.600 0.364 0.000 0.958 125 K CA -0.683 55.761 56.287 0.262 0.000 0.806 125 K CB 1.366 34.002 32.500 0.227 0.000 1.194 125 K HN 0.769 nan 8.250 nan 0.000 0.434 126 G N 4.646 113.602 108.800 0.259 0.000 2.442 126 G HA2 0.246 4.204 3.960 -0.003 0.000 0.249 126 G HA3 0.246 4.204 3.960 -0.003 0.000 0.249 126 G C -2.231 172.788 174.900 0.199 0.000 1.263 126 G CA -0.840 44.432 45.100 0.288 0.000 0.846 126 G HN 0.452 nan 8.290 nan 0.000 0.555 127 P HA 0.268 nan 4.420 nan 0.000 0.279 127 P C -0.477 176.788 177.300 -0.058 0.000 1.282 127 P CA -0.451 62.682 63.100 0.056 0.000 0.788 127 P CB 1.244 32.887 31.700 -0.095 0.000 1.139 128 S N -0.544 115.059 115.700 -0.162 0.000 2.605 128 S HA 0.351 4.819 4.470 -0.003 0.000 0.308 128 S C -0.443 173.762 174.600 -0.658 0.000 1.113 128 S CA -0.582 57.377 58.200 -0.401 0.000 1.049 128 S CB 0.815 63.740 63.200 -0.457 0.000 1.001 128 S HN 0.155 nan 8.310 nan 0.000 0.480 129 V N 4.896 124.487 119.914 -0.537 0.000 2.383 129 V HA 0.521 4.639 4.120 -0.003 0.000 0.275 129 V C -0.927 174.924 176.094 -0.406 0.000 1.036 129 V CA -0.365 61.691 62.300 -0.406 0.000 0.889 129 V CB 0.120 31.818 31.823 -0.208 0.000 0.985 129 V HN 0.689 nan 8.190 nan 0.000 0.459 130 F N 6.160 126.134 119.950 0.039 0.000 2.495 130 F HA 0.602 5.127 4.527 -0.003 0.000 0.327 130 F C -2.069 173.770 175.800 0.065 0.000 1.103 130 F CA -3.112 54.916 58.000 0.047 0.000 0.949 130 F CB 1.886 40.915 39.000 0.049 0.000 1.142 130 F HN 0.293 nan 8.300 nan 0.000 0.457 131 P HA 0.221 nan 4.420 nan 0.000 0.275 131 P C -0.685 176.732 177.300 0.195 0.000 1.228 131 P CA -0.163 63.061 63.100 0.207 0.000 0.786 131 P CB 1.437 33.240 31.700 0.173 0.000 0.927 132 L N 2.159 123.503 121.223 0.201 0.000 2.589 132 L HA 0.353 4.691 4.340 -0.003 0.000 0.244 132 L C 0.921 177.869 176.870 0.130 0.000 1.159 132 L CA -0.808 54.126 54.840 0.157 0.000 1.074 132 L CB 0.156 42.316 42.059 0.169 0.000 1.391 132 L HN 0.392 nan 8.230 nan 0.000 0.423 133 A N 2.746 125.633 122.820 0.111 0.000 2.567 133 A HA 0.229 4.547 4.320 -0.003 0.000 0.240 133 A C -2.103 175.521 177.584 0.066 0.000 1.053 133 A CA -0.642 51.450 52.037 0.092 0.000 0.755 133 A CB -0.547 18.499 19.000 0.077 0.000 0.978 133 A HN 0.354 nan 8.150 nan 0.000 0.507 134 P HA 0.075 nan 4.420 nan 0.000 0.259 134 P C 0.321 177.640 177.300 0.031 0.000 1.211 134 P CA 0.328 63.449 63.100 0.034 0.000 0.810 134 P CB 0.494 32.214 31.700 0.033 0.000 0.815 135 S N 2.872 118.587 115.700 0.024 0.000 2.572 135 S HA -0.064 4.405 4.470 -0.003 0.000 0.262 135 S C 1.779 176.390 174.600 0.018 0.000 1.375 135 S CA 0.203 58.415 58.200 0.020 0.000 0.996 135 S CB 0.201 63.410 63.200 0.015 0.000 0.892 135 S HN 0.390 nan 8.310 nan 0.000 0.562 136 S N 1.185 116.895 115.700 0.016 0.000 2.500 136 S HA 0.011 4.480 4.470 -0.003 0.000 0.239 136 S C 1.149 175.756 174.600 0.011 0.000 0.989 136 S CA 0.892 59.101 58.200 0.014 0.000 0.951 136 S CB -0.430 62.778 63.200 0.012 0.000 0.759 136 S HN 0.676 nan 8.310 nan 0.000 0.523 137 K N 1.600 122.006 120.400 0.009 0.000 2.630 137 K HA 0.073 4.391 4.320 -0.003 0.000 0.204 137 K C 1.408 178.011 176.600 0.005 0.000 1.024 137 K CA 0.468 56.758 56.287 0.006 0.000 1.157 137 K CB -0.100 32.404 32.500 0.006 0.000 0.899 137 K HN 0.463 nan 8.250 nan 0.000 0.501 138 S N -0.261 115.443 115.700 0.007 0.000 2.603 138 S HA -0.088 4.380 4.470 -0.003 0.000 0.229 138 S C 1.360 175.962 174.600 0.003 0.000 0.972 138 S CA 0.714 58.916 58.200 0.004 0.000 0.935 138 S CB -0.481 62.726 63.200 0.011 0.000 0.769 138 S HN 0.308 nan 8.310 nan 0.000 0.536 139 T N 0.127 114.683 114.554 0.004 0.000 3.242 139 T HA 0.356 4.704 4.350 -0.003 0.000 0.253 139 T C 0.225 174.925 174.700 0.001 0.000 0.946 139 T CA -0.333 61.769 62.100 0.003 0.000 0.944 139 T CB -0.440 68.431 68.868 0.005 0.000 1.122 139 T HN 0.311 nan 8.240 nan 0.000 0.546 140 S N 0.121 115.820 115.700 -0.002 0.000 2.912 140 S HA 0.617 5.085 4.470 -0.003 0.000 0.184 140 S C 1.315 175.913 174.600 -0.004 0.000 1.390 140 S CA -0.324 57.875 58.200 -0.002 0.000 1.088 140 S CB -0.080 63.119 63.200 -0.002 0.000 1.284 140 S HN 1.173 nan 8.310 nan 0.000 0.502 141 G N 0.361 109.159 108.800 -0.004 0.000 2.168 141 G HA2 0.136 4.095 3.960 -0.003 0.000 0.197 141 G HA3 0.136 4.095 3.960 -0.003 0.000 0.197 141 G C 0.936 175.833 174.900 -0.006 0.000 0.997 141 G CA 0.056 45.153 45.100 -0.005 0.000 0.658 141 G HN 1.989 nan 8.290 nan 0.000 0.513 142 G N -1.398 107.399 108.800 -0.005 0.000 2.179 142 G HA2 0.108 4.067 3.960 -0.003 0.000 0.260 142 G HA3 0.108 4.067 3.960 -0.003 0.000 0.260 142 G C 0.569 175.464 174.900 -0.009 0.000 0.977 142 G CA 1.577 46.675 45.100 -0.004 0.000 0.641 142 G HN 2.506 nan 8.290 nan 0.000 0.533 143 T N -1.680 112.863 114.554 -0.018 0.000 2.809 143 T HA 0.847 5.195 4.350 -0.003 0.000 0.284 143 T C -0.050 174.625 174.700 -0.041 0.000 0.992 143 T CA 0.435 62.515 62.100 -0.034 0.000 0.957 143 T CB 2.122 70.965 68.868 -0.042 0.000 0.942 143 T HN 1.633 nan 8.240 nan 0.000 0.439 144 A N 2.751 125.538 122.820 -0.055 0.000 2.295 144 A HA 0.918 5.237 4.320 -0.003 0.000 0.318 144 A C 0.379 177.903 177.584 -0.100 0.000 1.134 144 A CA -0.815 51.188 52.037 -0.057 0.000 0.827 144 A CB 0.540 19.518 19.000 -0.036 0.000 1.136 144 A HN 1.423 nan 8.150 nan 0.000 0.493 145 A N 0.715 123.490 122.820 -0.075 0.000 2.325 145 A HA 0.825 5.143 4.320 -0.003 0.000 0.333 145 A C -0.657 176.876 177.584 -0.085 0.000 1.155 145 A CA -0.368 51.615 52.037 -0.091 0.000 0.814 145 A CB 0.469 19.448 19.000 -0.035 0.000 1.206 145 A HN 2.066 nan 8.150 nan 0.000 0.482 146 L N -1.315 119.831 121.223 -0.128 0.000 2.794 146 L HA 0.982 5.320 4.340 -0.003 0.000 0.261 146 L C -0.195 176.633 176.870 -0.069 0.000 0.989 146 L CA 0.222 55.023 54.840 -0.066 0.000 0.900 146 L CB 1.167 43.181 42.059 -0.075 0.000 1.473 146 L HN 1.423 nan 8.230 nan 0.000 0.414 147 G N -0.959 107.937 108.800 0.161 0.000 2.578 147 G HA2 0.647 4.605 3.960 -0.003 0.000 0.302 147 G HA3 0.647 4.605 3.960 -0.003 0.000 0.302 147 G C -1.769 173.446 174.900 0.525 0.000 1.243 147 G CA -0.127 45.227 45.100 0.422 0.000 0.843 147 G HN 0.855 nan 8.290 nan 0.000 0.486 148 c N -1.078 117.795 118.600 0.456 0.000 2.889 148 c HA 0.817 5.385 4.570 -0.003 0.000 0.307 148 c C -1.081 173.133 174.090 0.207 0.000 1.251 148 c CA -0.476 56.003 56.329 0.249 0.000 1.593 148 c CB 1.385 43.938 42.510 0.071 0.000 2.104 148 c HN 0.779 nan 8.230 nan 0.000 0.476 149 L N 2.710 124.033 121.223 0.168 0.000 2.388 149 L HA 0.611 4.949 4.340 -0.003 0.000 0.267 149 L C -0.833 176.080 176.870 0.071 0.000 0.995 149 L CA 0.068 55.011 54.840 0.171 0.000 0.864 149 L CB 1.091 43.305 42.059 0.260 0.000 1.216 149 L HN 0.500 nan 8.230 nan 0.000 0.430 150 V N 4.746 124.689 119.914 0.048 0.000 2.372 150 V HA 0.389 4.508 4.120 -0.003 0.000 0.261 150 V C 0.357 176.516 176.094 0.108 0.000 1.055 150 V CA -0.449 61.836 62.300 -0.025 0.000 0.930 150 V CB 0.509 32.276 31.823 -0.093 0.000 1.031 150 V HN 0.704 nan 8.190 nan 0.000 0.479 151 K N 3.155 123.581 120.400 0.044 0.000 2.203 151 K HA 0.350 4.669 4.320 -0.003 0.000 0.251 151 K C -0.720 175.978 176.600 0.164 0.000 0.944 151 K CA -0.621 55.752 56.287 0.145 0.000 0.829 151 K CB 1.078 33.691 32.500 0.189 0.000 1.125 151 K HN 0.747 nan 8.250 nan 0.000 0.430 152 D N 2.484 122.975 120.400 0.151 0.000 3.508 152 D HA -0.234 4.405 4.640 -0.003 0.000 0.232 152 D C -1.099 175.325 176.300 0.207 0.000 1.131 152 D CA 1.300 55.370 54.000 0.117 0.000 1.040 152 D CB -1.190 39.672 40.800 0.102 0.000 0.879 152 D HN 0.514 nan 8.370 nan 0.000 0.407 153 Y N -0.834 119.537 120.300 0.118 0.000 2.644 153 Y HA 0.830 5.378 4.550 -0.003 0.000 0.338 153 Y C -1.219 174.878 175.900 0.328 0.000 1.119 153 Y CA -1.783 56.391 58.100 0.123 0.000 1.060 153 Y CB 1.611 39.971 38.460 -0.166 0.000 1.294 153 Y HN 0.067 nan 8.280 nan 0.000 0.472 154 F N 2.253 122.414 119.950 0.351 0.000 2.686 154 F HA 0.540 5.065 4.527 -0.003 0.000 0.315 154 F C -3.041 172.977 175.800 0.363 0.000 1.088 154 F CA -1.506 56.663 58.000 0.282 0.000 1.034 154 F CB 1.879 40.990 39.000 0.185 0.000 1.280 154 F HN 0.465 nan 8.300 nan 0.000 0.463 155 P HA 0.314 nan 4.420 nan 0.000 0.344 155 P C -1.016 176.161 177.300 -0.206 0.000 1.321 155 P CA 0.019 62.581 63.100 -0.898 0.000 0.773 155 P CB 1.356 32.481 31.700 -0.959 0.000 1.723 156 E N -0.372 119.602 120.200 -0.378 0.000 2.267 156 E HA 0.372 4.721 4.350 -0.003 0.000 0.258 156 E C -1.861 174.700 176.600 -0.064 0.000 1.074 156 E CA -1.709 54.583 56.400 -0.179 0.000 0.915 156 E CB 0.433 29.911 29.700 -0.371 0.000 1.186 156 E HN 0.425 nan 8.360 nan 0.000 0.439 157 P HA 0.278 nan 4.420 nan 0.000 0.341 157 P C -1.047 176.219 177.300 -0.057 0.000 1.297 157 P CA -0.410 62.673 63.100 -0.029 0.000 0.761 157 P CB 0.981 32.663 31.700 -0.029 0.000 1.574 158 V N -0.335 119.499 119.914 -0.133 0.000 2.716 158 V HA 0.292 4.410 4.120 -0.003 0.000 0.284 158 V C -0.798 175.204 176.094 -0.152 0.000 1.129 158 V CA -0.294 61.849 62.300 -0.263 0.000 0.926 158 V CB 0.952 32.338 31.823 -0.728 0.000 1.051 158 V HN 0.761 nan 8.190 nan 0.000 0.458 159 T N 4.030 118.523 114.554 -0.102 0.000 2.910 159 T HA 0.785 5.133 4.350 -0.003 0.000 0.293 159 T C -0.368 174.275 174.700 -0.095 0.000 1.015 159 T CA -0.625 61.433 62.100 -0.070 0.000 1.094 159 T CB 1.717 70.558 68.868 -0.044 0.000 0.968 159 T HN 0.837 nan 8.240 nan 0.000 0.521 160 V N 2.346 122.216 119.914 -0.073 0.000 2.668 160 V HA 0.652 4.770 4.120 -0.003 0.000 0.304 160 V C -0.077 175.960 176.094 -0.094 0.000 1.071 160 V CA -0.880 61.351 62.300 -0.116 0.000 0.894 160 V CB 1.756 33.518 31.823 -0.102 0.000 1.008 160 V HN 1.275 nan 8.190 nan 0.000 0.425 161 S N 2.584 118.184 115.700 -0.167 0.000 2.671 161 S HA 0.846 5.315 4.470 -0.003 0.000 0.299 161 S C -1.649 172.802 174.600 -0.249 0.000 1.116 161 S CA -0.802 57.345 58.200 -0.087 0.000 0.912 161 S CB 2.014 65.195 63.200 -0.032 0.000 1.130 161 S HN 0.525 nan 8.310 nan 0.000 0.501 162 W N 0.924 122.232 121.300 0.014 0.000 2.587 162 W HA 0.539 5.197 4.660 -0.003 0.000 0.324 162 W C -0.157 176.390 176.519 0.047 0.000 1.040 162 W CA -0.241 57.127 57.345 0.037 0.000 1.222 162 W CB 0.886 30.368 29.460 0.038 0.000 1.381 162 W HN 0.821 nan 8.180 nan 0.000 0.483 163 N N 2.179 121.019 118.700 0.234 0.000 2.725 163 N HA -0.231 4.507 4.740 -0.003 0.000 0.251 163 N C -0.013 175.549 175.510 0.086 0.000 1.031 163 N CA 1.659 54.803 53.050 0.157 0.000 0.720 163 N CB -1.665 36.941 38.487 0.198 0.000 0.930 163 N HN 0.538 nan 8.380 nan 0.000 0.543 164 S N -2.336 113.387 115.700 0.038 0.000 3.682 164 S HA -0.125 4.343 4.470 -0.003 0.000 0.354 164 S C 1.390 176.009 174.600 0.032 0.000 1.034 164 S CA 1.791 60.000 58.200 0.016 0.000 1.084 164 S CB -1.558 61.648 63.200 0.010 0.000 0.903 164 S HN 1.555 nan 8.310 nan 0.000 0.470 165 G N -0.378 108.454 108.800 0.053 0.000 2.225 165 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.254 165 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.254 165 G C 0.982 175.922 174.900 0.067 0.000 0.988 165 G CA 0.998 46.131 45.100 0.056 0.000 0.625 165 G HN 1.707 nan 8.290 nan 0.000 0.527 166 A N -0.279 122.587 122.820 0.077 0.000 1.898 166 A HA 0.448 4.767 4.320 -0.003 0.000 0.216 166 A C 1.432 179.069 177.584 0.087 0.000 1.181 166 A CA 1.371 53.451 52.037 0.072 0.000 0.620 166 A CB -0.043 18.999 19.000 0.069 0.000 0.819 166 A HN 0.989 nan 8.150 nan 0.000 0.442 167 L N 0.936 122.240 121.223 0.136 0.000 2.295 167 L HA 0.214 4.553 4.340 -0.003 0.000 0.288 167 L C 0.575 177.506 176.870 0.102 0.000 1.079 167 L CA -0.165 54.753 54.840 0.131 0.000 0.830 167 L CB 1.090 43.275 42.059 0.210 0.000 1.200 167 L HN 0.323 nan 8.230 nan 0.000 0.438 168 T N 0.605 115.180 114.554 0.035 0.000 3.114 168 T HA -0.011 4.337 4.350 -0.003 0.000 0.240 168 T C 0.788 175.451 174.700 -0.061 0.000 0.983 168 T CA 0.015 62.118 62.100 0.005 0.000 1.151 168 T CB 0.343 69.216 68.868 0.008 0.000 0.974 168 T HN 0.504 nan 8.240 nan 0.000 0.442 169 S N 0.693 116.353 115.700 -0.065 0.000 2.544 169 S HA 0.371 4.839 4.470 -0.003 0.000 0.290 169 S C 1.489 175.987 174.600 -0.169 0.000 1.276 169 S CA 0.947 59.086 58.200 -0.102 0.000 1.075 169 S CB -0.358 62.800 63.200 -0.070 0.000 0.849 169 S HN 0.856 nan 8.310 nan 0.000 0.494 170 G N 3.060 111.720 108.800 -0.233 0.000 2.195 170 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.246 170 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.246 170 G C 0.136 174.768 174.900 -0.447 0.000 0.984 170 G CA 0.010 44.921 45.100 -0.316 0.000 0.633 170 G HN 1.032 nan 8.290 nan 0.000 0.525 171 V N 0.891 120.572 119.914 -0.387 0.000 2.572 171 V HA 0.450 4.568 4.120 -0.003 0.000 0.291 171 V C 0.408 176.270 176.094 -0.388 0.000 1.039 171 V CA 0.231 62.339 62.300 -0.321 0.000 1.055 171 V CB 1.048 32.808 31.823 -0.106 0.000 0.969 171 V HN 0.421 nan 8.190 nan 0.000 0.482 172 H N 1.617 120.600 119.070 -0.145 0.000 2.917 172 H HA 0.310 4.864 4.556 -0.003 0.000 0.279 172 H C -0.246 174.876 175.328 -0.343 0.000 1.211 172 H CA -0.429 55.452 56.048 -0.279 0.000 1.534 172 H CB 1.114 30.645 29.762 -0.385 0.000 1.581 172 H HN 0.647 nan 8.280 nan 0.000 0.510 173 T N 3.926 118.432 114.554 -0.079 0.000 2.780 173 T HA 0.167 4.515 4.350 -0.003 0.000 0.294 173 T C -0.021 174.606 174.700 -0.121 0.000 0.949 173 T CA -0.277 61.815 62.100 -0.012 0.000 1.074 173 T CB 0.075 68.986 68.868 0.071 0.000 0.910 173 T HN 0.207 nan 8.240 nan 0.000 0.501 174 F N 4.148 124.172 119.950 0.124 0.000 2.389 174 F HA 0.369 4.894 4.527 -0.003 0.000 0.337 174 F C -1.626 174.233 175.800 0.098 0.000 1.112 174 F CA -2.412 55.646 58.000 0.096 0.000 1.192 174 F CB 0.109 39.161 39.000 0.086 0.000 1.185 174 F HN 0.349 nan 8.300 nan 0.000 0.552 175 P HA 0.114 nan 4.420 nan 0.000 0.267 175 P C -0.833 176.602 177.300 0.224 0.000 1.200 175 P CA -0.148 63.071 63.100 0.199 0.000 0.772 175 P CB 0.504 32.302 31.700 0.163 0.000 0.855 176 A N 2.617 125.571 122.820 0.223 0.000 2.425 176 A HA 0.442 4.760 4.320 -0.003 0.000 0.242 176 A C 0.109 177.842 177.584 0.249 0.000 1.077 176 A CA -0.061 52.142 52.037 0.277 0.000 0.781 176 A CB -0.146 19.061 19.000 0.345 0.000 1.020 176 A HN 0.459 nan 8.150 nan 0.000 0.494 177 V N 0.153 120.181 119.914 0.189 0.000 2.823 177 V HA 0.704 4.822 4.120 -0.003 0.000 0.312 177 V C -0.513 175.509 176.094 -0.119 0.000 1.072 177 V CA -1.072 61.266 62.300 0.063 0.000 0.937 177 V CB 1.458 33.296 31.823 0.025 0.000 1.013 177 V HN 0.882 nan 8.190 nan 0.000 0.430 178 L N 3.685 124.753 121.223 -0.260 0.000 2.278 178 L HA 0.481 4.819 4.340 -0.003 0.000 0.287 178 L C 0.358 177.058 176.870 -0.283 0.000 1.072 178 L CA 0.525 55.043 54.840 -0.537 0.000 0.819 178 L CB 0.642 42.405 42.059 -0.494 0.000 1.176 178 L HN 0.894 nan 8.230 nan 0.000 0.435 179 Q N 1.826 121.467 119.800 -0.264 0.000 2.312 179 Q HA 0.174 4.513 4.340 -0.003 0.000 0.236 179 Q C 1.271 177.195 176.000 -0.127 0.000 0.965 179 Q CA 0.344 56.060 55.803 -0.145 0.000 0.894 179 Q CB 1.123 29.800 28.738 -0.102 0.000 1.225 179 Q HN 0.847 nan 8.270 nan 0.000 0.478 180 S N -0.521 115.130 115.700 -0.083 0.000 2.493 180 S HA -0.162 4.306 4.470 -0.003 0.000 0.243 180 S C 1.454 176.013 174.600 -0.068 0.000 0.991 180 S CA 1.212 59.372 58.200 -0.067 0.000 0.957 180 S CB -0.258 62.915 63.200 -0.046 0.000 0.756 180 S HN 0.637 nan 8.310 nan 0.000 0.521 181 S N -0.012 115.644 115.700 -0.073 0.000 2.605 181 S HA 0.509 4.978 4.470 -0.003 0.000 0.217 181 S C 1.586 176.127 174.600 -0.098 0.000 0.958 181 S CA 0.223 58.382 58.200 -0.069 0.000 0.919 181 S CB -0.434 62.738 63.200 -0.047 0.000 0.780 181 S HN 1.191 nan 8.310 nan 0.000 0.507 182 G N 0.978 109.705 108.800 -0.121 0.000 2.245 182 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.264 182 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.264 182 G C 0.029 174.842 174.900 -0.145 0.000 0.985 182 G CA 0.517 45.530 45.100 -0.146 0.000 0.625 182 G HN 0.558 nan 8.290 nan 0.000 0.536 183 L N -0.393 120.756 121.223 -0.123 0.000 2.421 183 L HA 0.643 4.981 4.340 -0.003 0.000 0.263 183 L C 0.670 177.403 176.870 -0.227 0.000 1.122 183 L CA -1.286 53.522 54.840 -0.053 0.000 0.804 183 L CB 0.501 42.548 42.059 -0.019 0.000 1.150 183 L HN 0.059 nan 8.230 nan 0.000 0.457 184 Y N 0.049 120.142 120.300 -0.345 0.000 2.335 184 Y HA 0.409 4.957 4.550 -0.003 0.000 0.323 184 Y C 0.441 176.029 175.900 -0.519 0.000 1.224 184 Y CA -0.045 57.726 58.100 -0.549 0.000 1.241 184 Y CB 1.894 39.779 38.460 -0.958 0.000 1.235 184 Y HN 0.450 nan 8.280 nan 0.000 0.492 185 S N 3.627 119.294 115.700 -0.056 0.000 2.548 185 S HA 0.750 5.218 4.470 -0.003 0.000 0.276 185 S C -1.653 173.080 174.600 0.222 0.000 1.129 185 S CA -0.666 57.609 58.200 0.125 0.000 0.931 185 S CB 0.681 63.923 63.200 0.071 0.000 1.068 185 S HN 0.699 nan 8.310 nan 0.000 0.480 186 L N 2.923 124.322 121.223 0.293 0.000 2.341 186 L HA 0.924 5.262 4.340 -0.003 0.000 0.254 186 L C -1.031 175.968 176.870 0.214 0.000 1.040 186 L CA -0.330 54.665 54.840 0.259 0.000 0.837 186 L CB 2.051 44.287 42.059 0.294 0.000 1.425 186 L HN 0.673 nan 8.230 nan 0.000 0.414 187 S N 0.679 116.535 115.700 0.260 0.000 2.546 187 S HA 0.705 5.173 4.470 -0.003 0.000 0.274 187 S C -1.577 173.293 174.600 0.451 0.000 1.121 187 S CA -0.387 57.986 58.200 0.288 0.000 0.887 187 S CB 1.840 65.147 63.200 0.178 0.000 1.094 187 S HN 0.745 nan 8.310 nan 0.000 0.474 188 S N 2.648 118.592 115.700 0.406 0.000 2.672 188 S HA 0.714 5.182 4.470 -0.003 0.000 0.291 188 S C -0.848 174.047 174.600 0.491 0.000 1.145 188 S CA -0.411 58.052 58.200 0.437 0.000 1.013 188 S CB 0.658 64.091 63.200 0.387 0.000 1.017 188 S HN 1.203 nan 8.310 nan 0.000 0.487 189 V N 2.404 122.526 119.914 0.346 0.000 3.046 189 V HA 1.020 5.138 4.120 -0.003 0.000 0.316 189 V C -0.937 175.065 176.094 -0.154 0.000 1.104 189 V CA -0.669 61.719 62.300 0.147 0.000 1.006 189 V CB 1.681 33.629 31.823 0.209 0.000 1.058 189 V HN 0.655 nan 8.190 nan 0.000 0.440 190 V N 0.257 119.929 119.914 -0.402 0.000 3.012 190 V HA 0.569 4.687 4.120 -0.003 0.000 0.307 190 V C -0.216 175.627 176.094 -0.418 0.000 1.166 190 V CA -0.318 61.653 62.300 -0.549 0.000 0.974 190 V CB 2.322 33.530 31.823 -1.026 0.000 1.040 190 V HN 1.076 nan 8.190 nan 0.000 0.428 191 T N 3.403 117.760 114.554 -0.328 0.000 2.794 191 T HA 0.742 5.090 4.350 -0.003 0.000 0.280 191 T C -0.428 174.100 174.700 -0.286 0.000 0.987 191 T CA -0.375 61.576 62.100 -0.248 0.000 0.993 191 T CB 1.386 70.169 68.868 -0.142 0.000 0.939 191 T HN 0.959 nan 8.240 nan 0.000 0.449 192 V N 1.404 121.147 119.914 -0.284 0.000 3.159 192 V HA 0.826 4.944 4.120 -0.003 0.000 0.308 192 V C -2.958 173.062 176.094 -0.124 0.000 1.190 192 V CA -3.099 59.050 62.300 -0.253 0.000 1.037 192 V CB 2.160 33.679 31.823 -0.507 0.000 1.060 192 V HN 0.567 nan 8.190 nan 0.000 0.437 193 P HA 0.156 nan 4.420 nan 0.000 0.276 193 P C 0.931 178.241 177.300 0.017 0.000 1.253 193 P CA 0.517 63.612 63.100 -0.008 0.000 0.766 193 P CB 1.469 33.177 31.700 0.013 0.000 0.845 194 S N 2.096 117.800 115.700 0.006 0.000 2.465 194 S HA -0.164 4.305 4.470 -0.003 0.000 0.241 194 S C 1.582 176.207 174.600 0.041 0.000 1.000 194 S CA 1.333 59.547 58.200 0.023 0.000 0.964 194 S CB -1.229 61.977 63.200 0.011 0.000 0.763 194 S HN 0.548 nan 8.310 nan 0.000 0.512 195 S N 1.153 116.874 115.700 0.035 0.000 2.660 195 S HA 0.135 4.603 4.470 -0.003 0.000 0.223 195 S C 1.202 175.831 174.600 0.048 0.000 0.963 195 S CA 0.290 58.511 58.200 0.035 0.000 0.932 195 S CB -0.532 62.682 63.200 0.024 0.000 0.775 195 S HN 0.767 nan 8.310 nan 0.000 0.531 196 S N -0.200 115.547 115.700 0.079 0.000 2.780 196 S HA 0.368 4.836 4.470 -0.003 0.000 0.248 196 S C 0.762 175.435 174.600 0.121 0.000 1.036 196 S CA -0.527 57.729 58.200 0.093 0.000 1.061 196 S CB -0.557 62.722 63.200 0.132 0.000 1.037 196 S HN 0.423 nan 8.310 nan 0.000 0.584 197 L N 1.576 122.879 121.223 0.133 0.000 2.675 197 L HA 0.320 4.659 4.340 -0.003 0.000 0.239 197 L C 1.840 178.750 176.870 0.068 0.000 1.151 197 L CA 0.683 55.612 54.840 0.148 0.000 0.905 197 L CB -0.151 41.986 42.059 0.131 0.000 1.057 197 L HN 0.621 nan 8.230 nan 0.000 0.435 198 G N -1.551 107.271 108.800 0.035 0.000 2.815 198 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.215 198 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.215 198 G C 1.259 176.154 174.900 -0.007 0.000 1.054 198 G CA 0.830 45.939 45.100 0.015 0.000 0.832 198 G HN 0.338 nan 8.290 nan 0.000 0.557 199 T N -2.944 111.597 114.554 -0.022 0.000 2.954 199 T HA 0.284 4.632 4.350 -0.003 0.000 0.252 199 T C 0.704 175.353 174.700 -0.085 0.000 0.983 199 T CA 0.030 62.107 62.100 -0.039 0.000 0.941 199 T CB 0.504 69.359 68.868 -0.022 0.000 1.141 199 T HN 0.124 nan 8.240 nan 0.000 0.500 200 Q N 1.928 121.643 119.800 -0.142 0.000 2.235 200 Q HA 0.587 4.925 4.340 -0.003 0.000 0.256 200 Q C -1.220 174.490 176.000 -0.484 0.000 0.951 200 Q CA -0.098 55.521 55.803 -0.306 0.000 0.890 200 Q CB 1.642 30.164 28.738 -0.360 0.000 1.279 200 Q HN 0.238 nan 8.270 nan 0.000 0.444 201 T N 3.909 118.180 114.554 -0.472 0.000 2.797 201 T HA 0.467 4.816 4.350 -0.003 0.000 0.279 201 T C -1.288 173.154 174.700 -0.429 0.000 0.991 201 T CA -0.217 61.672 62.100 -0.350 0.000 0.979 201 T CB 0.290 69.079 68.868 -0.131 0.000 0.943 201 T HN 0.372 nan 8.240 nan 0.000 0.444 202 Y N 2.687 123.068 120.300 0.136 0.000 2.345 202 Y HA 0.592 5.141 4.550 -0.003 0.000 0.331 202 Y C 0.027 176.127 175.900 0.334 0.000 0.959 202 Y CA -1.301 56.947 58.100 0.246 0.000 1.204 202 Y CB 0.633 39.212 38.460 0.197 0.000 1.135 202 Y HN 0.462 nan 8.280 nan 0.000 0.477 203 I N 3.908 124.730 120.570 0.420 0.000 2.466 203 I HA 0.375 4.543 4.170 -0.003 0.000 0.289 203 I C -0.489 175.527 176.117 -0.169 0.000 1.026 203 I CA -0.959 60.428 61.300 0.146 0.000 1.078 203 I CB 1.422 39.453 38.000 0.050 0.000 1.249 203 I HN 0.639 nan 8.210 nan 0.000 0.429 204 c N 3.371 121.572 118.600 -0.665 0.000 2.401 204 c HA 0.640 5.209 4.570 -0.003 0.000 0.365 204 c C -0.292 173.476 174.090 -0.538 0.000 1.250 204 c CA -0.666 54.964 56.329 -1.165 0.000 2.131 204 c CB -0.148 41.373 42.510 -1.650 0.000 2.445 204 c HN 0.810 nan 8.230 nan 0.000 0.550 205 N N 2.024 120.462 118.700 -0.437 0.000 2.443 205 N HA 0.536 5.275 4.740 -0.003 0.000 0.269 205 N C -0.585 174.788 175.510 -0.228 0.000 0.985 205 N CA -0.594 52.306 53.050 -0.251 0.000 0.921 205 N CB 1.838 40.226 38.487 -0.165 0.000 1.195 205 N HN 0.896 nan 8.380 nan 0.000 0.492 206 V N 0.121 119.916 119.914 -0.197 0.000 2.483 206 V HA 0.579 4.698 4.120 -0.003 0.000 0.295 206 V C -0.427 175.587 176.094 -0.134 0.000 1.035 206 V CA -0.706 61.487 62.300 -0.179 0.000 0.896 206 V CB 1.589 33.289 31.823 -0.205 0.000 0.986 206 V HN 0.799 nan 8.190 nan 0.000 0.447 207 N N 2.625 121.256 118.700 -0.115 0.000 2.314 207 N HA 0.418 5.157 4.740 -0.003 0.000 0.294 207 N C -1.372 174.118 175.510 -0.033 0.000 1.029 207 N CA -0.645 52.365 53.050 -0.067 0.000 0.845 207 N CB 1.508 39.962 38.487 -0.055 0.000 1.321 207 N HN 1.077 nan 8.380 nan 0.000 0.481 208 H N 3.780 122.766 119.070 -0.140 0.000 2.736 208 H HA 0.192 4.747 4.556 -0.003 0.000 0.271 208 H C 0.478 175.754 175.328 -0.087 0.000 1.184 208 H CA -0.501 55.461 56.048 -0.144 0.000 1.378 208 H CB 0.805 30.475 29.762 -0.154 0.000 1.428 208 H HN 0.640 nan 8.280 nan 0.000 0.500 209 K N 3.097 123.473 120.400 -0.040 0.000 2.034 209 K HA -0.163 4.155 4.320 -0.003 0.000 0.214 209 K C -0.994 175.462 176.600 -0.240 0.000 1.051 209 K CA 1.917 58.137 56.287 -0.112 0.000 0.931 209 K CB -0.771 31.689 32.500 -0.067 0.000 0.715 209 K HN 0.476 nan 8.250 nan 0.000 0.446 210 P HA -0.238 nan 4.420 nan 0.000 0.214 210 P C 1.447 178.493 177.300 -0.423 0.000 1.169 210 P CA 1.704 64.556 63.100 -0.413 0.000 0.908 210 P CB -0.037 31.392 31.700 -0.452 0.000 0.791 211 S N -1.499 113.768 115.700 -0.722 0.000 2.547 211 S HA -0.125 4.344 4.470 -0.003 0.000 0.235 211 S C 1.030 175.535 174.600 -0.159 0.000 0.980 211 S CA 0.409 58.432 58.200 -0.295 0.000 0.941 211 S CB -1.400 61.743 63.200 -0.095 0.000 0.763 211 S HN 0.089 nan 8.310 nan 0.000 0.532 212 N N 1.436 120.027 118.700 -0.182 0.000 2.725 212 N HA -0.143 4.595 4.740 -0.003 0.000 0.251 212 N C -0.899 174.575 175.510 -0.060 0.000 1.031 212 N CA 1.353 54.343 53.050 -0.099 0.000 0.720 212 N CB -1.593 36.848 38.487 -0.076 0.000 0.930 212 N HN 0.772 nan 8.380 nan 0.000 0.543 213 T N -1.685 112.842 114.554 -0.045 0.000 3.031 213 T HA 0.511 4.859 4.350 -0.003 0.000 0.305 213 T C -0.356 174.331 174.700 -0.022 0.000 0.985 213 T CA -0.990 61.097 62.100 -0.021 0.000 1.008 213 T CB 2.392 71.260 68.868 -0.000 0.000 1.005 213 T HN 0.306 nan 8.240 nan 0.000 0.444 214 K N 2.285 122.664 120.400 -0.034 0.000 2.118 214 K HA 0.772 5.090 4.320 -0.003 0.000 0.267 214 K C -1.221 175.347 176.600 -0.054 0.000 0.991 214 K CA -0.704 55.555 56.287 -0.046 0.000 0.916 214 K CB 1.246 33.719 32.500 -0.044 0.000 1.041 214 K HN 0.592 nan 8.250 nan 0.000 0.455 215 V N 2.738 122.607 119.914 -0.074 0.000 2.888 215 V HA 0.328 4.446 4.120 -0.003 0.000 0.309 215 V C -1.526 174.510 176.094 -0.098 0.000 1.114 215 V CA -0.919 61.333 62.300 -0.081 0.000 0.940 215 V CB 2.384 34.150 31.823 -0.095 0.000 1.021 215 V HN 0.867 nan 8.190 nan 0.000 0.426 216 D N 2.485 122.836 120.400 -0.081 0.000 2.492 216 D HA 0.684 5.323 4.640 -0.003 0.000 0.248 216 D C -0.765 175.493 176.300 -0.069 0.000 1.101 216 D CA -0.429 53.519 54.000 -0.086 0.000 0.840 216 D CB 1.871 42.636 40.800 -0.058 0.000 1.209 216 D HN 0.391 nan 8.370 nan 0.000 0.524 217 K N 1.758 122.104 120.400 -0.090 0.000 2.443 217 K HA 0.389 4.708 4.320 -0.003 0.000 0.252 217 K C -1.092 175.503 176.600 -0.009 0.000 0.933 217 K CA -0.972 55.291 56.287 -0.040 0.000 0.792 217 K CB 0.979 33.455 32.500 -0.040 0.000 1.185 217 K HN 0.285 nan 8.250 nan 0.000 0.425 218 K N 1.909 122.340 120.400 0.051 0.000 2.143 218 K HA 0.729 5.047 4.320 -0.003 0.000 0.272 218 K C -0.836 175.864 176.600 0.167 0.000 1.001 218 K CA -0.887 55.467 56.287 0.112 0.000 0.915 218 K CB 1.819 34.372 32.500 0.088 0.000 1.047 218 K HN 0.428 nan 8.250 nan 0.000 0.458 219 A N 3.646 126.623 122.820 0.261 0.000 2.394 219 A HA 0.257 4.576 4.320 -0.003 0.000 0.333 219 A C -0.911 176.807 177.584 0.224 0.000 1.397 219 A CA -0.721 51.476 52.037 0.267 0.000 0.884 219 A CB 0.110 19.339 19.000 0.381 0.000 1.147 219 A HN 0.855 nan 8.150 nan 0.000 0.505 220 E N 2.986 123.280 120.200 0.157 0.000 2.222 220 E HA 0.493 4.842 4.350 -0.003 0.000 0.267 220 E C -2.202 174.460 176.600 0.103 0.000 0.963 220 E CA -1.869 54.607 56.400 0.127 0.000 0.837 220 E CB 1.707 31.462 29.700 0.092 0.000 1.183 220 E HN 0.542 nan 8.360 nan 0.000 0.403 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.141 63.100 0.068 0.000 0.800 221 P CB 0.000 31.738 31.700 0.063 0.000 0.726