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 3eem_1_A DATA FIRST_RESID 3 DATA SEQUENCE KVPVVGIVAA LLPEMGIGFQ GNLPWRLAKE MKYFREVTTL TNDNSKQNVV DATA SEQUENCE IMGRKTWESI PQKFRPLPKR INVVVSRSFD GELRKVEDGI YHSNSLRNCL DATA SEQUENCE TALQSSLANE NKIERIYIIG GGEIYRQSMD LADHWLITKI MPLPETTIPQ DATA SEQUENCE MDTFLQKQEL EQRFYDNSDK LVDFLPSSIQ LEGRLTSQEW NGELVKGLPV DATA SEQUENCE QEKGYQFYFT LYTKKLEHHH HHHHH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.013 0.000 0.988 3 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 3 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 4 V N 1.629 121.527 119.914 -0.026 0.000 2.532 4 V HA 0.628 4.877 4.120 0.215 0.000 0.295 4 V C -2.788 173.282 176.094 -0.039 0.000 1.041 4 V CA -2.031 60.245 62.300 -0.040 0.000 0.926 4 V CB 1.286 33.074 31.823 -0.059 0.000 0.992 4 V HN -0.090 nan 8.190 nan 0.000 0.457 5 P HA 0.260 nan 4.420 nan 0.000 0.268 5 P C -0.730 176.527 177.300 -0.070 0.000 1.205 5 P CA -0.014 63.089 63.100 0.004 0.000 0.771 5 P CB 0.812 32.559 31.700 0.078 0.000 0.858 6 V N 4.579 124.466 119.914 -0.045 0.000 2.350 6 V HA 0.271 4.520 4.120 0.215 0.000 0.276 6 V C 0.060 176.092 176.094 -0.103 0.000 1.028 6 V CA -0.401 61.837 62.300 -0.103 0.000 0.860 6 V CB 1.533 33.310 31.823 -0.078 0.000 0.990 6 V HN 0.225 nan 8.190 nan 0.000 0.453 7 V N 4.028 123.834 119.914 -0.181 0.000 2.443 7 V HA 0.624 4.873 4.120 0.215 0.000 0.293 7 V C 0.728 176.739 176.094 -0.139 0.000 1.021 7 V CA -0.542 61.694 62.300 -0.107 0.000 0.848 7 V CB 1.732 33.579 31.823 0.040 0.000 0.998 7 V HN 0.901 nan 8.190 nan 0.000 0.424 8 G N 4.122 112.628 108.800 -0.490 0.000 2.403 8 G HA2 0.592 4.681 3.960 0.215 0.000 0.259 8 G HA3 0.592 4.681 3.960 0.215 0.000 0.259 8 G C -0.789 174.144 174.900 0.056 0.000 1.244 8 G CA -0.163 44.560 45.100 -0.628 0.000 0.849 8 G HN 0.719 nan 8.290 nan 0.000 0.532 9 I N 2.251 123.035 120.570 0.355 0.000 2.534 9 I HA 0.670 4.969 4.170 0.215 0.000 0.288 9 I C -1.206 175.180 176.117 0.448 0.000 1.077 9 I CA -0.861 60.705 61.300 0.444 0.000 1.051 9 I CB 2.008 40.282 38.000 0.456 0.000 1.234 9 I HN 0.452 nan 8.210 nan 0.000 0.425 10 V N 6.338 126.446 119.914 0.323 0.000 3.147 10 V HA 0.849 5.098 4.120 0.215 0.000 0.299 10 V C -1.401 174.778 176.094 0.142 0.000 1.302 10 V CA -0.214 62.188 62.300 0.169 0.000 1.015 10 V CB 2.233 33.933 31.823 -0.204 0.000 1.086 10 V HN 0.847 nan 8.190 nan 0.000 0.437 11 A N 4.184 127.083 122.820 0.131 0.000 2.304 11 A HA 0.996 5.445 4.320 0.215 0.000 0.314 11 A C -0.233 177.452 177.584 0.168 0.000 1.187 11 A CA 0.089 52.198 52.037 0.120 0.000 0.810 11 A CB 1.179 20.293 19.000 0.191 0.000 1.183 11 A HN 2.047 nan 8.150 nan 0.000 0.487 12 A N 2.279 125.100 122.820 0.003 0.000 2.371 12 A HA 0.674 5.123 4.320 0.215 0.000 0.311 12 A C -0.940 176.585 177.584 -0.098 0.000 1.068 12 A CA -0.513 51.538 52.037 0.023 0.000 0.744 12 A CB 0.992 19.953 19.000 -0.064 0.000 1.239 12 A HN 1.183 nan 8.150 nan 0.000 0.435 13 L N 3.125 124.346 121.223 -0.003 0.000 2.315 13 L HA 0.414 4.883 4.340 0.215 0.000 0.283 13 L C -0.260 176.613 176.870 0.005 0.000 1.089 13 L CA 0.068 54.861 54.840 -0.079 0.000 0.833 13 L CB 0.201 42.314 42.059 0.089 0.000 1.170 13 L HN 0.645 nan 8.230 nan 0.000 0.442 14 L N 7.012 128.195 121.223 -0.067 0.000 2.453 14 L HA 0.320 4.789 4.340 0.215 0.000 0.261 14 L C -1.207 175.820 176.870 0.262 0.000 1.179 14 L CA -1.289 53.591 54.840 0.066 0.000 0.813 14 L CB 0.120 42.187 42.059 0.013 0.000 1.110 14 L HN 0.544 nan 8.230 nan 0.000 0.466 15 P HA 0.013 nan 4.420 nan 0.000 0.245 15 P C 0.548 177.923 177.300 0.124 0.000 1.203 15 P CA 0.546 63.781 63.100 0.225 0.000 0.792 15 P CB 0.444 32.256 31.700 0.188 0.000 0.997 16 E N 0.012 120.299 120.200 0.146 0.000 2.435 16 E HA 0.094 4.573 4.350 0.215 0.000 0.195 16 E C 0.971 177.707 176.600 0.226 0.000 1.029 16 E CA 0.016 56.498 56.400 0.136 0.000 0.865 16 E CB -0.405 29.375 29.700 0.133 0.000 0.833 16 E HN 0.251 nan 8.360 nan 0.000 0.510 17 M N 0.024 119.730 119.600 0.177 0.000 2.427 17 M HA -0.139 4.470 4.480 0.215 0.000 0.204 17 M C 0.441 176.859 176.300 0.197 0.000 0.413 17 M CA 0.622 55.991 55.300 0.115 0.000 0.507 17 M CB -1.840 30.760 32.600 -0.001 0.000 1.823 17 M HN 0.086 nan 8.290 nan 0.000 0.859 18 G N 1.088 110.028 108.800 0.234 0.000 2.398 18 G HA2 0.434 4.523 3.960 0.215 0.000 0.246 18 G HA3 0.434 4.523 3.960 0.215 0.000 0.246 18 G C 0.778 175.666 174.900 -0.020 0.000 1.289 18 G CA 0.003 45.051 45.100 -0.087 0.000 0.869 18 G HN 0.825 nan 8.290 nan 0.000 0.543 19 I N -0.285 120.172 120.570 -0.189 0.000 4.526 19 I HA 0.562 4.862 4.170 0.215 0.000 0.330 19 I C 0.626 176.567 176.117 -0.292 0.000 1.323 19 I CA -0.105 61.133 61.300 -0.103 0.000 1.218 19 I CB 0.849 38.846 38.000 -0.005 0.000 1.233 19 I HN 0.631 nan 8.210 nan 0.000 0.430 20 G N 1.012 109.620 108.800 -0.319 0.000 2.576 20 G HA2 0.553 4.642 3.960 0.215 0.000 0.290 20 G HA3 0.553 4.642 3.960 0.215 0.000 0.290 20 G C -2.356 172.470 174.900 -0.123 0.000 1.442 20 G CA -0.474 44.465 45.100 -0.269 0.000 0.792 20 G HN 0.051 nan 8.290 nan 0.000 0.491 21 F N 0.466 120.263 119.950 -0.255 0.000 2.623 21 F HA 0.432 5.089 4.527 0.216 0.000 0.323 21 F C 0.460 176.178 175.800 -0.137 0.000 1.158 21 F CA -0.569 57.325 58.000 -0.177 0.000 1.030 21 F CB 1.754 40.661 39.000 -0.156 0.000 1.280 21 F HN 0.715 nan 8.300 nan 0.000 0.474 22 Q N 4.341 123.750 119.800 -0.651 0.000 2.435 22 Q HA -0.217 4.252 4.340 0.215 0.000 0.286 22 Q C 1.049 176.871 176.000 -0.296 0.000 1.229 22 Q CA 1.297 56.762 55.803 -0.563 0.000 0.884 22 Q CB -1.750 26.504 28.738 -0.806 0.000 1.245 22 Q HN 1.713 nan 8.270 nan 0.000 0.488 23 G N -1.072 107.600 108.800 -0.213 0.000 2.175 23 G HA2 -0.246 3.843 3.960 0.215 0.000 0.244 23 G HA3 -0.246 3.843 3.960 0.215 0.000 0.244 23 G C -0.070 174.743 174.900 -0.144 0.000 0.982 23 G CA 0.179 45.188 45.100 -0.151 0.000 0.641 23 G HN 0.385 nan 8.290 nan 0.000 0.527 24 N N -0.631 117.971 118.700 -0.163 0.000 2.405 24 N HA 0.583 5.452 4.740 0.215 0.000 0.285 24 N C 0.099 175.464 175.510 -0.241 0.000 1.262 24 N CA -0.758 52.187 53.050 -0.175 0.000 0.773 24 N CB 1.275 39.676 38.487 -0.142 0.000 1.490 24 N HN 0.133 nan 8.380 nan 0.000 0.486 25 L N 1.537 122.562 121.223 -0.330 0.000 2.456 25 L HA 0.208 4.677 4.340 0.215 0.000 0.272 25 L C -1.229 175.248 176.870 -0.656 0.000 1.189 25 L CA -1.064 53.422 54.840 -0.590 0.000 0.846 25 L CB 0.144 41.837 42.059 -0.609 0.000 1.111 25 L HN 0.364 nan 8.230 nan 0.000 0.475 26 P HA 0.013 nan 4.420 nan 0.000 0.245 26 P C -1.087 176.026 177.300 -0.311 0.000 1.212 26 P CA 0.363 63.122 63.100 -0.567 0.000 0.774 26 P CB 0.105 31.518 31.700 -0.478 0.000 0.999 27 W N -1.760 119.467 121.300 -0.122 0.000 3.038 27 W HA 0.746 5.536 4.660 0.217 0.000 0.347 27 W C -1.030 175.419 176.519 -0.117 0.000 1.219 27 W CA -1.234 56.033 57.345 -0.129 0.000 1.142 27 W CB 0.583 29.830 29.460 -0.354 0.000 1.484 27 W HN -0.491 nan 8.180 nan 0.000 0.586 28 R N 1.906 122.533 120.500 0.212 0.000 2.521 28 R HA 0.575 5.044 4.340 0.215 0.000 0.295 28 R C -2.292 174.093 176.300 0.142 0.000 1.183 28 R CA -1.049 55.121 56.100 0.117 0.000 0.957 28 R CB 0.283 30.609 30.300 0.044 0.000 1.171 28 R HN 0.753 nan 8.270 nan 0.000 0.494 29 L N 4.387 125.683 121.223 0.121 0.000 2.377 29 L HA 0.550 5.019 4.340 0.215 0.000 0.270 29 L C 0.994 177.892 176.870 0.047 0.000 0.991 29 L CA -0.691 54.175 54.840 0.044 0.000 0.851 29 L CB 2.055 43.998 42.059 -0.193 0.000 1.218 29 L HN 0.810 nan 8.230 nan 0.000 0.420 30 A N 2.727 125.597 122.820 0.083 0.000 2.015 30 A HA -0.077 4.372 4.320 0.215 0.000 0.219 30 A C 2.106 179.763 177.584 0.121 0.000 1.163 30 A CA 1.188 53.272 52.037 0.079 0.000 0.646 30 A CB -0.097 18.946 19.000 0.072 0.000 0.806 30 A HN 0.663 nan 8.150 nan 0.000 0.448 31 K N -0.486 120.022 120.400 0.179 0.000 2.103 31 K HA -0.083 4.366 4.320 0.215 0.000 0.204 31 K C 1.910 178.720 176.600 0.349 0.000 1.052 31 K CA 0.979 57.433 56.287 0.279 0.000 0.945 31 K CB -0.098 32.630 32.500 0.380 0.000 0.722 31 K HN 0.487 nan 8.250 nan 0.000 0.443 32 E N 1.087 121.395 120.200 0.180 0.000 2.046 32 E HA -0.138 4.341 4.350 0.215 0.000 0.190 32 E C 1.919 178.662 176.600 0.238 0.000 0.982 32 E CA 0.822 57.298 56.400 0.127 0.000 0.800 32 E CB -0.011 29.454 29.700 -0.391 0.000 0.756 32 E HN 0.032 nan 8.360 nan 0.000 0.449 33 M N 1.678 121.366 119.600 0.146 0.000 2.144 33 M HA -0.205 4.404 4.480 0.215 0.000 0.260 33 M C 2.088 178.513 176.300 0.209 0.000 1.067 33 M CA 1.807 57.207 55.300 0.166 0.000 1.095 33 M CB -0.359 32.278 32.600 0.063 0.000 1.365 33 M HN -0.044 nan 8.290 nan 0.000 0.406 34 K N -1.616 118.888 120.400 0.173 0.000 2.025 34 K HA -0.229 4.220 4.320 0.215 0.000 0.207 34 K C 2.160 178.826 176.600 0.110 0.000 1.049 34 K CA 1.680 58.041 56.287 0.125 0.000 0.933 34 K CB -0.635 31.937 32.500 0.121 0.000 0.714 34 K HN 0.459 nan 8.250 nan 0.000 0.438 35 Y N 0.643 120.956 120.300 0.021 0.000 2.040 35 Y HA -0.362 4.318 4.550 0.216 0.000 0.275 35 Y C 2.050 177.902 175.900 -0.081 0.000 1.171 35 Y CA 2.443 60.466 58.100 -0.129 0.000 1.123 35 Y CB -0.605 37.662 38.460 -0.322 0.000 0.963 35 Y HN 0.215 nan 8.280 nan 0.000 0.493 36 F N 0.849 120.820 119.950 0.035 0.000 2.095 36 F HA -0.254 4.396 4.527 0.205 0.000 0.298 36 F C 2.658 178.346 175.800 -0.187 0.000 1.104 36 F CA 2.227 60.175 58.000 -0.086 0.000 1.232 36 F CB -0.589 38.437 39.000 0.043 0.000 0.987 36 F HN -0.006 nan 8.300 nan 0.000 0.475 37 R N 0.545 120.934 120.500 -0.186 0.000 2.082 37 R HA -0.218 4.251 4.340 0.215 0.000 0.234 37 R C 2.248 178.341 176.300 -0.344 0.000 1.136 37 R CA 2.368 58.300 56.100 -0.280 0.000 0.935 37 R CB -0.561 29.707 30.300 -0.054 0.000 0.842 37 R HN 0.435 nan 8.270 nan 0.000 0.430 38 E N -0.476 119.563 120.200 -0.269 0.000 2.118 38 E HA -0.175 4.304 4.350 0.215 0.000 0.195 38 E C 2.003 178.377 176.600 -0.377 0.000 0.992 38 E CA 1.548 57.787 56.400 -0.269 0.000 0.804 38 E CB 0.057 29.637 29.700 -0.199 0.000 0.741 38 E HN 0.200 nan 8.360 nan 0.000 0.458 39 V N 1.160 120.740 119.914 -0.556 0.000 2.323 39 V HA -0.227 4.022 4.120 0.215 0.000 0.244 39 V C 2.664 178.367 176.094 -0.652 0.000 1.041 39 V CA 2.150 64.090 62.300 -0.601 0.000 1.025 39 V CB -0.722 30.624 31.823 -0.796 0.000 0.656 39 V HN 0.505 nan 8.190 nan 0.000 0.451 40 T N -3.247 110.783 114.554 -0.873 0.000 2.951 40 T HA -0.147 4.332 4.350 0.215 0.000 0.268 40 T C 1.724 176.184 174.700 -0.400 0.000 1.073 40 T CA 1.808 63.371 62.100 -0.896 0.000 1.134 40 T CB -0.414 67.864 68.868 -0.983 0.000 0.884 40 T HN 0.445 nan 8.240 nan 0.000 0.479 41 T N 1.995 116.347 114.554 -0.337 0.000 2.735 41 T HA 0.289 4.768 4.350 0.215 0.000 0.256 41 T C 0.809 175.434 174.700 -0.124 0.000 1.042 41 T CA 0.194 62.186 62.100 -0.180 0.000 1.147 41 T CB -0.457 68.319 68.868 -0.154 0.000 0.865 41 T HN 0.282 nan 8.240 nan 0.000 0.421 42 L N 2.673 123.809 121.223 -0.145 0.000 2.514 42 L HA 0.206 4.676 4.340 0.215 0.000 0.280 42 L C 0.668 177.490 176.870 -0.080 0.000 1.223 42 L CA -0.095 54.681 54.840 -0.106 0.000 0.864 42 L CB 0.106 42.092 42.059 -0.120 0.000 1.118 42 L HN 0.381 nan 8.230 nan 0.000 0.494 43 T N -2.019 112.498 114.554 -0.062 0.000 2.906 43 T HA 0.323 4.802 4.350 0.215 0.000 0.295 43 T C 0.529 175.194 174.700 -0.058 0.000 1.061 43 T CA -0.972 61.095 62.100 -0.054 0.000 1.000 43 T CB 1.621 70.466 68.868 -0.039 0.000 1.103 43 T HN 0.371 nan 8.240 nan 0.000 0.486 44 N N 0.666 119.327 118.700 -0.065 0.000 2.270 44 N HA 0.004 4.874 4.740 0.215 0.000 0.181 44 N C -0.040 175.444 175.510 -0.044 0.000 1.016 44 N CA 0.840 53.855 53.050 -0.058 0.000 0.870 44 N CB -0.067 38.379 38.487 -0.069 0.000 0.979 44 N HN 0.755 nan 8.380 nan 0.000 0.431 45 D N 0.543 120.918 120.400 -0.042 0.000 2.392 45 D HA 0.058 4.827 4.640 0.215 0.000 0.228 45 D C 0.819 177.102 176.300 -0.028 0.000 1.074 45 D CA -0.456 53.525 54.000 -0.032 0.000 0.838 45 D CB 0.491 41.272 40.800 -0.031 0.000 1.067 45 D HN 0.066 nan 8.370 nan 0.000 0.511 46 N N 2.257 120.943 118.700 -0.024 0.000 2.364 46 N HA -0.208 4.662 4.740 0.215 0.000 0.183 46 N C 1.027 176.527 175.510 -0.017 0.000 1.022 46 N CA 1.296 54.334 53.050 -0.021 0.000 0.883 46 N CB -0.235 38.241 38.487 -0.018 0.000 0.965 46 N HN 0.266 nan 8.380 nan 0.000 0.438 47 S N -1.463 114.227 115.700 -0.016 0.000 2.593 47 S HA 0.141 4.740 4.470 0.215 0.000 0.217 47 S C 0.492 175.084 174.600 -0.013 0.000 0.966 47 S CA -0.415 57.777 58.200 -0.012 0.000 0.914 47 S CB 0.015 63.209 63.200 -0.011 0.000 0.776 47 S HN 0.245 nan 8.310 nan 0.000 0.523 48 K N 0.777 121.167 120.400 -0.017 0.000 2.139 48 K HA 0.502 4.951 4.320 0.215 0.000 0.243 48 K C -0.241 176.351 176.600 -0.013 0.000 0.983 48 K CA -0.690 55.587 56.287 -0.016 0.000 0.890 48 K CB 0.943 33.428 32.500 -0.024 0.000 1.090 48 K HN 0.248 nan 8.250 nan 0.000 0.445 49 Q N 0.559 120.354 119.800 -0.007 0.000 2.445 49 Q HA 0.347 4.817 4.340 0.215 0.000 0.281 49 Q C -0.731 175.273 176.000 0.007 0.000 1.101 49 Q CA -1.166 54.637 55.803 0.001 0.000 0.833 49 Q CB 1.591 30.336 28.738 0.012 0.000 1.416 49 Q HN 0.446 nan 8.270 nan 0.000 0.451 50 N N -0.159 118.559 118.700 0.030 0.000 2.482 50 N HA 0.413 5.282 4.740 0.215 0.000 0.279 50 N C -0.884 174.667 175.510 0.069 0.000 1.182 50 N CA -0.336 52.755 53.050 0.068 0.000 0.969 50 N CB 1.429 40.038 38.487 0.203 0.000 1.201 50 N HN 0.185 nan 8.380 nan 0.000 0.523 51 V N 0.738 120.691 119.914 0.064 0.000 2.612 51 V HA 0.416 4.665 4.120 0.215 0.000 0.301 51 V C 0.090 176.266 176.094 0.137 0.000 1.046 51 V CA -0.788 61.549 62.300 0.062 0.000 0.946 51 V CB 1.675 33.498 31.823 0.001 0.000 1.003 51 V HN 0.482 nan 8.190 nan 0.000 0.459 52 V N 2.913 122.912 119.914 0.142 0.000 2.444 52 V HA 0.670 4.919 4.120 0.215 0.000 0.294 52 V C -0.619 175.572 176.094 0.161 0.000 1.022 52 V CA -0.547 61.866 62.300 0.189 0.000 0.850 52 V CB 1.364 33.308 31.823 0.200 0.000 0.992 52 V HN 0.651 nan 8.190 nan 0.000 0.426 53 I N 6.776 127.433 120.570 0.145 0.000 2.377 53 I HA 0.702 5.001 4.170 0.215 0.000 0.293 53 I C 0.014 176.192 176.117 0.101 0.000 0.987 53 I CA -0.532 60.830 61.300 0.103 0.000 1.185 53 I CB 1.848 39.882 38.000 0.058 0.000 1.341 53 I HN 0.879 nan 8.210 nan 0.000 0.455 54 M N 4.294 123.950 119.600 0.094 0.000 2.520 54 M HA 0.693 5.302 4.480 0.215 0.000 0.283 54 M C -0.537 175.785 176.300 0.037 0.000 1.237 54 M CA -0.682 54.658 55.300 0.067 0.000 0.885 54 M CB 1.908 34.598 32.600 0.149 0.000 1.727 54 M HN 0.486 nan 8.290 nan 0.000 0.468 55 G N 1.129 109.918 108.800 -0.019 0.000 2.606 55 G HA2 0.223 4.312 3.960 0.215 0.000 0.252 55 G HA3 0.223 4.312 3.960 0.215 0.000 0.252 55 G C 0.443 175.348 174.900 0.009 0.000 1.206 55 G CA -0.532 44.546 45.100 -0.037 0.000 0.861 55 G HN 0.947 nan 8.290 nan 0.000 0.561 56 R N 0.406 120.871 120.500 -0.058 0.000 2.117 56 R HA -0.111 4.358 4.340 0.215 0.000 0.243 56 R C 2.187 178.540 176.300 0.088 0.000 1.143 56 R CA 1.766 57.855 56.100 -0.018 0.000 0.968 56 R CB -0.295 29.893 30.300 -0.188 0.000 0.863 56 R HN 0.636 nan 8.270 nan 0.000 0.444 57 K N -0.929 119.482 120.400 0.019 0.000 2.103 57 K HA -0.033 4.416 4.320 0.215 0.000 0.204 57 K C 2.108 178.726 176.600 0.029 0.000 1.052 57 K CA 1.681 57.978 56.287 0.016 0.000 0.945 57 K CB -0.093 32.390 32.500 -0.028 0.000 0.722 57 K HN 0.169 nan 8.250 nan 0.000 0.443 58 T N 1.125 115.697 114.554 0.030 0.000 2.684 58 T HA -0.214 4.265 4.350 0.215 0.000 0.267 58 T C 1.228 175.988 174.700 0.099 0.000 1.036 58 T CA 1.252 63.369 62.100 0.028 0.000 1.148 58 T CB -0.332 68.535 68.868 -0.002 0.000 0.863 58 T HN 0.472 nan 8.240 nan 0.000 0.436 59 W N 2.177 123.478 121.300 0.002 0.000 2.318 59 W HA -0.192 4.475 4.660 0.011 0.000 0.313 59 W C 1.748 178.288 176.519 0.036 0.000 1.221 59 W CA 1.566 58.937 57.345 0.043 0.000 1.266 59 W CB -0.286 29.222 29.460 0.079 0.000 1.150 59 W HN 0.412 nan 8.180 nan 0.000 0.496 60 E N 0.031 120.298 120.200 0.111 0.000 2.265 60 E HA -0.187 4.292 4.350 0.215 0.000 0.196 60 E C 2.303 178.846 176.600 -0.095 0.000 0.996 60 E CA 1.629 58.019 56.400 -0.015 0.000 0.832 60 E CB -0.166 29.582 29.700 0.080 0.000 0.756 60 E HN 0.255 nan 8.360 nan 0.000 0.491 61 S N 0.212 115.861 115.700 -0.085 0.000 2.478 61 S HA 0.028 4.628 4.470 0.215 0.000 0.222 61 S C 0.917 175.442 174.600 -0.125 0.000 1.008 61 S CA -0.215 57.925 58.200 -0.100 0.000 0.928 61 S CB -0.146 62.998 63.200 -0.093 0.000 0.781 61 S HN 0.037 nan 8.310 nan 0.000 0.518 62 I N 3.397 123.866 120.570 -0.170 0.000 2.618 62 I HA 0.219 4.518 4.170 0.215 0.000 0.284 62 I C -2.319 173.717 176.117 -0.135 0.000 1.146 62 I CA -2.224 58.982 61.300 -0.158 0.000 1.425 62 I CB 0.388 38.268 38.000 -0.200 0.000 1.383 62 I HN 0.055 nan 8.210 nan 0.000 0.562 63 P HA -0.029 nan 4.420 nan 0.000 0.264 63 P C 0.221 177.527 177.300 0.011 0.000 1.183 63 P CA 0.110 63.243 63.100 0.056 0.000 0.763 63 P CB 0.490 32.348 31.700 0.264 0.000 0.807 64 Q N 2.072 121.834 119.800 -0.063 0.000 2.197 64 Q HA -0.268 4.202 4.340 0.215 0.000 0.211 64 Q C 1.447 177.377 176.000 -0.117 0.000 0.993 64 Q CA 1.895 57.634 55.803 -0.108 0.000 0.883 64 Q CB -0.209 28.481 28.738 -0.079 0.000 0.916 64 Q HN 0.457 nan 8.270 nan 0.000 0.418 65 K N -0.881 119.421 120.400 -0.162 0.000 2.288 65 K HA -0.067 4.382 4.320 0.215 0.000 0.201 65 K C 0.978 177.345 176.600 -0.387 0.000 1.048 65 K CA 0.623 56.715 56.287 -0.325 0.000 0.956 65 K CB 0.214 32.387 32.500 -0.545 0.000 0.746 65 K HN 0.156 nan 8.250 nan 0.000 0.461 66 F N 1.057 120.964 119.950 -0.071 0.000 2.695 66 F HA 0.109 4.761 4.527 0.209 0.000 0.303 66 F C 0.716 176.472 175.800 -0.073 0.000 1.091 66 F CA -0.363 57.605 58.000 -0.054 0.000 1.300 66 F CB 0.364 39.338 39.000 -0.043 0.000 1.071 66 F HN -0.128 nan 8.300 nan 0.000 0.578 67 R N 1.043 121.537 120.500 -0.010 0.000 2.711 67 R HA 0.556 5.025 4.340 0.215 0.000 0.284 67 R C -3.016 173.299 176.300 0.025 0.000 0.968 67 R CA -1.831 54.207 56.100 -0.103 0.000 0.924 67 R CB 0.702 30.625 30.300 -0.629 0.000 1.162 67 R HN -0.186 nan 8.270 nan 0.000 0.465 68 P HA 0.128 nan 4.420 nan 0.000 0.274 68 P C -0.272 177.153 177.300 0.209 0.000 1.237 68 P CA -0.533 62.771 63.100 0.339 0.000 0.793 68 P CB 0.760 32.697 31.700 0.395 0.000 0.977 69 L N 3.007 124.367 121.223 0.228 0.000 2.534 69 L HA 0.107 4.576 4.340 0.215 0.000 0.271 69 L C -1.892 175.055 176.870 0.128 0.000 1.178 69 L CA -1.533 53.410 54.840 0.172 0.000 0.907 69 L CB -0.618 41.546 42.059 0.174 0.000 1.164 69 L HN 0.208 nan 8.230 nan 0.000 0.482 70 P HA 0.019 nan 4.420 nan 0.000 0.268 70 P C -0.175 177.151 177.300 0.043 0.000 1.205 70 P CA -0.073 63.069 63.100 0.070 0.000 0.771 70 P CB 0.471 32.210 31.700 0.066 0.000 0.858 71 K N -0.463 119.959 120.400 0.038 0.000 3.446 71 K HA -0.187 4.263 4.320 0.215 0.000 0.312 71 K C -0.221 176.390 176.600 0.017 0.000 1.329 71 K CA 1.010 57.309 56.287 0.020 0.000 0.935 71 K CB -1.602 30.899 32.500 0.003 0.000 1.281 71 K HN 0.601 nan 8.250 nan 0.000 0.457 72 R N -0.332 120.191 120.500 0.038 0.000 2.744 72 R HA 0.549 5.018 4.340 0.215 0.000 0.279 72 R C 0.172 176.522 176.300 0.084 0.000 0.977 72 R CA -0.918 55.211 56.100 0.048 0.000 0.906 72 R CB 1.352 31.674 30.300 0.036 0.000 1.197 72 R HN -0.024 nan 8.270 nan 0.000 0.463 73 I N 2.390 123.011 120.570 0.085 0.000 2.505 73 I HA 0.021 4.320 4.170 0.215 0.000 0.287 73 I C 0.036 176.235 176.117 0.136 0.000 1.104 73 I CA 0.362 61.733 61.300 0.118 0.000 1.387 73 I CB 0.159 38.205 38.000 0.078 0.000 1.404 73 I HN 0.352 nan 8.210 nan 0.000 0.528 74 N N 6.144 124.950 118.700 0.177 0.000 2.434 74 N HA 0.376 5.245 4.740 0.215 0.000 0.272 74 N C -0.980 174.628 175.510 0.164 0.000 1.040 74 N CA -0.448 52.713 53.050 0.185 0.000 0.956 74 N CB 2.350 40.978 38.487 0.236 0.000 1.108 74 N HN 0.221 nan 8.380 nan 0.000 0.481 75 V N 2.745 122.740 119.914 0.135 0.000 2.448 75 V HA 0.354 4.603 4.120 0.215 0.000 0.295 75 V C 0.075 176.230 176.094 0.102 0.000 1.025 75 V CA -0.770 61.602 62.300 0.120 0.000 0.859 75 V CB 1.877 33.748 31.823 0.080 0.000 0.988 75 V HN 0.297 nan 8.190 nan 0.000 0.431 76 V N 5.369 125.348 119.914 0.108 0.000 2.417 76 V HA 0.520 4.769 4.120 0.215 0.000 0.291 76 V C -0.140 176.069 176.094 0.191 0.000 1.024 76 V CA -0.681 61.672 62.300 0.089 0.000 0.861 76 V CB 2.022 33.775 31.823 -0.117 0.000 0.985 76 V HN 0.761 nan 8.190 nan 0.000 0.436 77 V N 2.275 122.212 119.914 0.038 0.000 2.398 77 V HA 0.918 5.167 4.120 0.215 0.000 0.286 77 V C -0.212 175.677 176.094 -0.341 0.000 1.026 77 V CA -0.085 62.185 62.300 -0.051 0.000 0.868 77 V CB 1.426 33.232 31.823 -0.028 0.000 0.982 77 V HN 0.840 nan 8.190 nan 0.000 0.443 78 S N 3.924 119.220 115.700 -0.673 0.000 2.548 78 S HA 0.527 5.127 4.470 0.215 0.000 0.276 78 S C 0.581 174.850 174.600 -0.551 0.000 1.129 78 S CA -0.837 56.812 58.200 -0.919 0.000 0.931 78 S CB 2.130 64.121 63.200 -2.015 0.000 1.068 78 S HN 0.868 nan 8.310 nan 0.000 0.480 79 R N 1.526 121.833 120.500 -0.321 0.000 2.237 79 R HA -0.016 4.453 4.340 0.215 0.000 0.219 79 R C 1.670 177.897 176.300 -0.122 0.000 1.080 79 R CA 1.345 57.347 56.100 -0.163 0.000 0.995 79 R CB -0.164 30.071 30.300 -0.108 0.000 0.875 79 R HN 0.702 nan 8.270 nan 0.000 0.462 80 S N -0.391 115.196 115.700 -0.188 0.000 2.575 80 S HA 0.118 4.718 4.470 0.215 0.000 0.215 80 S C 0.406 175.091 174.600 0.142 0.000 0.966 80 S CA -0.374 57.798 58.200 -0.047 0.000 0.911 80 S CB -0.009 63.158 63.200 -0.054 0.000 0.780 80 S HN -0.074 nan 8.310 nan 0.000 0.514 81 F N 2.627 122.540 119.950 -0.061 0.000 2.352 81 F HA 0.437 5.093 4.527 0.214 0.000 0.304 81 F C 1.275 177.068 175.800 -0.011 0.000 1.215 81 F CA -1.728 56.244 58.000 -0.047 0.000 1.121 81 F CB 0.080 39.034 39.000 -0.076 0.000 1.329 81 F HN 0.040 nan 8.300 nan 0.000 0.528 82 D N -0.727 119.795 120.400 0.204 0.000 2.259 82 D HA 0.199 4.968 4.640 0.215 0.000 0.216 82 D C 0.757 177.106 176.300 0.082 0.000 0.961 82 D CA 0.802 54.864 54.000 0.104 0.000 0.878 82 D CB 0.092 40.928 40.800 0.058 0.000 1.009 82 D HN 0.533 nan 8.370 nan 0.000 0.490 83 G N -0.271 108.584 108.800 0.092 0.000 2.533 83 G HA2 0.317 4.406 3.960 0.215 0.000 0.304 83 G HA3 0.317 4.406 3.960 0.215 0.000 0.304 83 G C 0.517 175.464 174.900 0.079 0.000 1.263 83 G CA -0.338 44.803 45.100 0.069 0.000 0.964 83 G HN 0.063 nan 8.290 nan 0.000 0.479 84 E N -0.679 119.555 120.200 0.055 0.000 2.435 84 E HA -0.289 4.190 4.350 0.215 0.000 0.242 84 E C 0.143 176.776 176.600 0.056 0.000 1.125 84 E CA 1.906 58.335 56.400 0.048 0.000 1.067 84 E CB -0.148 29.567 29.700 0.025 0.000 0.903 84 E HN 0.539 nan 8.360 nan 0.000 0.466 85 L N -0.382 120.883 121.223 0.070 0.000 3.141 85 L HA 0.361 4.831 4.340 0.215 0.000 0.254 85 L C -1.499 175.466 176.870 0.158 0.000 0.951 85 L CA -0.115 54.781 54.840 0.092 0.000 1.138 85 L CB 1.677 43.735 42.059 -0.002 0.000 1.685 85 L HN 0.224 nan 8.230 nan 0.000 0.556 86 R N 3.786 124.414 120.500 0.213 0.000 2.538 86 R HA 0.496 4.965 4.340 0.215 0.000 0.292 86 R C -1.027 175.271 176.300 -0.003 0.000 1.008 86 R CA -0.860 55.308 56.100 0.113 0.000 0.896 86 R CB 1.758 32.066 30.300 0.014 0.000 1.187 86 R HN 0.605 nan 8.270 nan 0.000 0.440 87 K N 3.139 123.405 120.400 -0.222 0.000 2.412 87 K HA 0.075 4.524 4.320 0.215 0.000 0.281 87 K C 0.705 177.022 176.600 -0.471 0.000 1.027 87 K CA -0.000 55.846 56.287 -0.735 0.000 0.989 87 K CB 0.964 33.067 32.500 -0.662 0.000 0.935 87 K HN 0.532 nan 8.250 nan 0.000 0.475 88 V N 0.035 119.613 119.914 -0.560 0.000 3.572 88 V HA 0.329 4.578 4.120 0.215 0.000 0.260 88 V C 0.092 175.966 176.094 -0.366 0.000 1.324 88 V CA 0.127 62.139 62.300 -0.480 0.000 1.068 88 V CB 0.101 31.480 31.823 -0.739 0.000 0.837 88 V HN 0.698 nan 8.190 nan 0.000 0.450 89 E N 0.005 119.986 120.200 -0.364 0.000 2.429 89 E HA 0.293 4.772 4.350 0.215 0.000 0.280 89 E C -1.709 174.761 176.600 -0.217 0.000 1.068 89 E CA -0.718 55.544 56.400 -0.229 0.000 0.837 89 E CB 1.357 30.957 29.700 -0.166 0.000 1.357 89 E HN 0.210 nan 8.360 nan 0.000 0.455 90 D N 0.352 120.675 120.400 -0.129 0.000 2.434 90 D HA 0.233 5.002 4.640 0.215 0.000 0.252 90 D C 1.141 177.404 176.300 -0.061 0.000 1.185 90 D CA 1.637 55.581 54.000 -0.094 0.000 0.886 90 D CB 0.606 41.377 40.800 -0.048 0.000 1.148 90 D HN 0.770 nan 8.370 nan 0.000 0.483 91 G N 2.363 111.130 108.800 -0.055 0.000 2.179 91 G HA2 -0.269 3.820 3.960 0.215 0.000 0.260 91 G HA3 -0.269 3.820 3.960 0.215 0.000 0.260 91 G C 0.328 175.242 174.900 0.023 0.000 0.977 91 G CA -0.093 45.022 45.100 0.025 0.000 0.641 91 G HN 0.545 nan 8.290 nan 0.000 0.533 92 I N 0.171 120.659 120.570 -0.136 0.000 2.447 92 I HA 0.536 4.835 4.170 0.215 0.000 0.287 92 I C -0.535 175.326 176.117 -0.427 0.000 1.023 92 I CA -1.220 59.952 61.300 -0.213 0.000 1.083 92 I CB 1.413 39.243 38.000 -0.284 0.000 1.245 92 I HN 0.018 nan 8.210 nan 0.000 0.434 93 Y N 3.738 123.919 120.300 -0.199 0.000 2.409 93 Y HA 0.475 5.157 4.550 0.220 0.000 0.339 93 Y C 0.056 175.887 175.900 -0.115 0.000 1.033 93 Y CA -0.590 57.401 58.100 -0.182 0.000 1.094 93 Y CB 1.469 39.884 38.460 -0.075 0.000 1.210 93 Y HN 0.476 nan 8.280 nan 0.000 0.456 94 H N 0.558 119.582 119.070 -0.078 0.000 2.463 94 H HA 0.533 5.213 4.556 0.206 0.000 0.332 94 H C -0.764 174.631 175.328 0.112 0.000 1.127 94 H CA -0.790 55.185 56.048 -0.120 0.000 1.238 94 H CB 1.915 31.228 29.762 -0.747 0.000 1.478 94 H HN 0.505 nan 8.280 nan 0.000 0.499 95 S N 1.282 117.226 115.700 0.406 0.000 2.547 95 S HA 0.052 4.651 4.470 0.215 0.000 0.281 95 S C 0.336 175.074 174.600 0.229 0.000 1.118 95 S CA -1.036 57.315 58.200 0.251 0.000 0.947 95 S CB 0.708 63.993 63.200 0.140 0.000 1.053 95 S HN 0.867 nan 8.310 nan 0.000 0.482 96 N N 2.187 120.977 118.700 0.151 0.000 2.314 96 N HA 0.114 4.983 4.740 0.215 0.000 0.200 96 N C -0.331 175.188 175.510 0.015 0.000 1.135 96 N CA -0.093 52.994 53.050 0.063 0.000 0.835 96 N CB 0.520 39.049 38.487 0.070 0.000 0.989 96 N HN 0.281 nan 8.380 nan 0.000 0.478 97 S N 0.178 115.894 115.700 0.026 0.000 2.614 97 S HA 0.207 4.806 4.470 0.215 0.000 0.259 97 S C 0.421 175.030 174.600 0.014 0.000 1.118 97 S CA -0.800 57.408 58.200 0.013 0.000 1.065 97 S CB -0.013 63.196 63.200 0.016 0.000 1.121 97 S HN 0.151 nan 8.310 nan 0.000 0.458 98 L N 4.847 126.073 121.223 0.006 0.000 1.991 98 L HA -0.214 4.255 4.340 0.215 0.000 0.221 98 L C 2.522 179.399 176.870 0.011 0.000 1.079 98 L CA 1.975 56.821 54.840 0.010 0.000 0.778 98 L CB -0.356 41.710 42.059 0.012 0.000 0.893 98 L HN 0.775 nan 8.230 nan 0.000 0.437 99 R N -0.520 119.988 120.500 0.012 0.000 2.083 99 R HA -0.187 4.283 4.340 0.215 0.000 0.237 99 R C 1.913 178.216 176.300 0.005 0.000 1.137 99 R CA 1.851 57.957 56.100 0.010 0.000 0.951 99 R CB -0.437 29.871 30.300 0.013 0.000 0.851 99 R HN 0.533 nan 8.270 nan 0.000 0.434 100 N N 0.420 119.124 118.700 0.007 0.000 2.270 100 N HA -0.119 4.751 4.740 0.215 0.000 0.181 100 N C 2.066 177.576 175.510 -0.000 0.000 1.016 100 N CA 1.363 54.415 53.050 0.004 0.000 0.870 100 N CB -0.545 37.948 38.487 0.010 0.000 0.979 100 N HN 0.418 nan 8.380 nan 0.000 0.431 101 C N 0.625 119.928 119.300 0.004 0.000 2.425 101 C HA 0.097 4.686 4.460 0.215 0.000 0.277 101 C C 2.574 177.549 174.990 -0.026 0.000 1.280 101 C CA 0.057 59.071 59.018 -0.007 0.000 1.744 101 C CB -1.383 26.362 27.740 0.008 0.000 1.989 101 C HN 0.304 nan 8.230 nan 0.000 0.491 102 L N 1.236 122.447 121.223 -0.018 0.000 2.046 102 L HA -0.116 4.353 4.340 0.215 0.000 0.208 102 L C 3.099 179.952 176.870 -0.029 0.000 1.077 102 L CA 2.233 57.057 54.840 -0.026 0.000 0.747 102 L CB -1.073 40.976 42.059 -0.017 0.000 0.896 102 L HN 0.390 nan 8.230 nan 0.000 0.432 103 T N -0.196 114.346 114.554 -0.021 0.000 2.746 103 T HA -0.194 4.286 4.350 0.215 0.000 0.267 103 T C 2.002 176.686 174.700 -0.027 0.000 1.039 103 T CA 1.311 63.399 62.100 -0.020 0.000 1.142 103 T CB -0.282 68.578 68.868 -0.013 0.000 0.866 103 T HN 0.456 nan 8.240 nan 0.000 0.444 104 A N 1.475 124.277 122.820 -0.029 0.000 1.865 104 A HA -0.044 4.405 4.320 0.215 0.000 0.217 104 A C 2.299 179.845 177.584 -0.063 0.000 1.191 104 A CA 1.405 53.417 52.037 -0.040 0.000 0.623 104 A CB -1.011 17.965 19.000 -0.040 0.000 0.826 104 A HN 0.485 nan 8.150 nan 0.000 0.444 105 L N -0.572 120.605 121.223 -0.077 0.000 2.127 105 L HA -0.230 4.239 4.340 0.215 0.000 0.211 105 L C 2.623 179.451 176.870 -0.070 0.000 1.089 105 L CA 1.147 55.930 54.840 -0.094 0.000 0.757 105 L CB -0.461 41.540 42.059 -0.097 0.000 0.899 105 L HN 0.447 nan 8.230 nan 0.000 0.434 106 Q N -0.488 119.281 119.800 -0.051 0.000 2.435 106 Q HA -0.007 4.462 4.340 0.215 0.000 0.207 106 Q C 1.160 177.140 176.000 -0.032 0.000 0.956 106 Q CA 0.292 56.071 55.803 -0.040 0.000 0.917 106 Q CB 0.074 28.793 28.738 -0.031 0.000 0.997 106 Q HN 0.377 nan 8.270 nan 0.000 0.497 107 S N 1.207 116.887 115.700 -0.033 0.000 2.466 107 S HA 0.042 4.641 4.470 0.215 0.000 0.286 107 S C 1.374 175.958 174.600 -0.026 0.000 1.221 107 S CA 0.133 58.318 58.200 -0.025 0.000 1.091 107 S CB 0.720 63.906 63.200 -0.024 0.000 0.956 107 S HN 0.343 nan 8.310 nan 0.000 0.501 108 S N 5.865 121.553 115.700 -0.020 0.000 2.400 108 S HA -0.115 4.484 4.470 0.215 0.000 0.232 108 S C 1.750 176.340 174.600 -0.016 0.000 1.025 108 S CA 0.966 59.155 58.200 -0.018 0.000 0.993 108 S CB -0.675 62.517 63.200 -0.013 0.000 0.808 108 S HN 0.762 nan 8.310 nan 0.000 0.478 109 L N 1.087 122.302 121.223 -0.013 0.000 2.017 109 L HA -0.042 4.428 4.340 0.215 0.000 0.208 109 L C 3.238 180.101 176.870 -0.012 0.000 1.073 109 L CA 1.377 56.211 54.840 -0.010 0.000 0.745 109 L CB -0.912 41.143 42.059 -0.007 0.000 0.894 109 L HN 0.501 nan 8.230 nan 0.000 0.432 110 A N 0.870 123.679 122.820 -0.019 0.000 1.929 110 A HA -0.196 4.253 4.320 0.215 0.000 0.216 110 A C 1.912 179.479 177.584 -0.029 0.000 1.176 110 A CA 1.766 53.789 52.037 -0.023 0.000 0.628 110 A CB -0.752 18.226 19.000 -0.036 0.000 0.816 110 A HN 0.717 nan 8.150 nan 0.000 0.444 111 N N -1.717 116.962 118.700 -0.035 0.000 2.325 111 N HA 0.007 4.876 4.740 0.215 0.000 0.182 111 N C -0.265 175.229 175.510 -0.027 0.000 1.088 111 N CA 0.657 53.682 53.050 -0.041 0.000 0.879 111 N CB -0.082 38.372 38.487 -0.055 0.000 0.983 111 N HN 0.437 nan 8.380 nan 0.000 0.471 112 E N 0.336 120.524 120.200 -0.020 0.000 2.722 112 E HA -0.234 4.245 4.350 0.215 0.000 0.265 112 E C -0.791 175.799 176.600 -0.016 0.000 1.081 112 E CA 0.362 56.754 56.400 -0.014 0.000 0.781 112 E CB -1.536 28.158 29.700 -0.010 0.000 1.372 112 E HN 0.536 nan 8.360 nan 0.000 0.423 113 N N -0.656 118.032 118.700 -0.020 0.000 2.721 113 N HA -0.193 4.676 4.740 0.215 0.000 0.249 113 N C 0.029 175.526 175.510 -0.022 0.000 1.072 113 N CA 1.341 54.378 53.050 -0.022 0.000 0.710 113 N CB -0.477 37.999 38.487 -0.018 0.000 0.993 113 N HN 0.254 nan 8.380 nan 0.000 0.547 114 K N -0.211 120.175 120.400 -0.023 0.000 2.455 114 K HA 0.303 4.752 4.320 0.215 0.000 0.206 114 K C 0.308 176.893 176.600 -0.024 0.000 1.027 114 K CA -0.152 56.122 56.287 -0.021 0.000 1.113 114 K CB 0.691 33.183 32.500 -0.014 0.000 0.850 114 K HN 0.212 nan 8.250 nan 0.000 0.503 115 I N 1.237 121.787 120.570 -0.033 0.000 2.312 115 I HA 0.189 4.488 4.170 0.215 0.000 0.290 115 I C 1.705 177.796 176.117 -0.045 0.000 1.008 115 I CA -0.523 60.754 61.300 -0.039 0.000 1.226 115 I CB 1.225 39.194 38.000 -0.053 0.000 1.371 115 I HN 0.188 nan 8.210 nan 0.000 0.468 116 E N 6.543 126.716 120.200 -0.045 0.000 2.005 116 E HA -0.114 4.365 4.350 0.215 0.000 0.198 116 E C 0.231 176.773 176.600 -0.097 0.000 1.010 116 E CA 1.548 57.911 56.400 -0.062 0.000 0.825 116 E CB 0.487 30.154 29.700 -0.056 0.000 0.769 116 E HN 0.539 nan 8.360 nan 0.000 0.456 117 R N -0.684 119.744 120.500 -0.120 0.000 2.836 117 R HA 0.510 4.980 4.340 0.215 0.000 0.269 117 R C -1.009 175.140 176.300 -0.253 0.000 1.010 117 R CA -0.772 55.183 56.100 -0.242 0.000 0.930 117 R CB 1.674 31.708 30.300 -0.444 0.000 1.218 117 R HN 0.049 nan 8.270 nan 0.000 0.473 118 I N 2.410 122.797 120.570 -0.305 0.000 2.328 118 I HA 0.258 4.557 4.170 0.215 0.000 0.287 118 I C -0.986 174.922 176.117 -0.348 0.000 1.012 118 I CA -0.535 60.636 61.300 -0.213 0.000 1.195 118 I CB 0.691 38.618 38.000 -0.122 0.000 1.350 118 I HN 0.355 nan 8.210 nan 0.000 0.464 119 Y N 6.681 126.985 120.300 0.006 0.000 2.383 119 Y HA 0.408 5.086 4.550 0.213 0.000 0.344 119 Y C 0.352 176.287 175.900 0.058 0.000 0.986 119 Y CA -0.481 57.639 58.100 0.034 0.000 1.175 119 Y CB 0.755 39.236 38.460 0.035 0.000 1.152 119 Y HN 0.383 nan 8.280 nan 0.000 0.511 120 I N 6.081 126.755 120.570 0.174 0.000 2.301 120 I HA 0.155 4.454 4.170 0.215 0.000 0.292 120 I C 0.935 177.226 176.117 0.290 0.000 1.046 120 I CA 0.025 61.414 61.300 0.149 0.000 1.282 120 I CB 0.583 38.609 38.000 0.044 0.000 1.409 120 I HN 0.668 nan 8.210 nan 0.000 0.484 121 I N 2.923 123.635 120.570 0.237 0.000 3.974 121 I HA 0.671 4.971 4.170 0.215 0.000 0.334 121 I C 0.593 176.741 176.117 0.052 0.000 1.437 121 I CA -0.276 61.211 61.300 0.311 0.000 1.113 121 I CB 0.155 38.413 38.000 0.430 0.000 1.063 121 I HN 0.698 nan 8.210 nan 0.000 0.400 122 G N 0.413 108.991 108.800 -0.370 0.000 2.384 122 G HA2 0.202 4.291 3.960 0.215 0.000 0.668 122 G HA3 0.202 4.291 3.960 0.215 0.000 0.668 122 G C -0.318 174.293 174.900 -0.481 0.000 1.280 122 G CA -0.551 43.963 45.100 -0.977 0.000 0.992 122 G HN 0.533 nan 8.290 nan 0.000 0.512 123 G N -1.203 107.374 108.800 -0.372 0.000 2.849 123 G HA2 0.648 4.737 3.960 0.215 0.000 0.174 123 G HA3 0.648 4.737 3.960 0.215 0.000 0.174 123 G C 1.622 176.357 174.900 -0.275 0.000 1.370 123 G CA 0.983 45.876 45.100 -0.345 0.000 1.040 123 G HN 1.930 nan 8.290 nan 0.000 0.582 124 G N -0.375 108.437 108.800 0.020 0.000 2.599 124 G HA2 -0.244 3.845 3.960 0.215 0.000 0.219 124 G HA3 -0.244 3.845 3.960 0.215 0.000 0.219 124 G C 1.490 176.460 174.900 0.116 0.000 1.193 124 G CA 1.536 46.726 45.100 0.150 0.000 0.778 124 G HN 0.602 nan 8.290 nan 0.000 0.589 125 E N -0.404 119.817 120.200 0.035 0.000 2.051 125 E HA -0.112 4.367 4.350 0.215 0.000 0.192 125 E C 2.662 179.283 176.600 0.036 0.000 0.991 125 E CA 0.723 57.142 56.400 0.032 0.000 0.799 125 E CB -0.097 29.600 29.700 -0.005 0.000 0.748 125 E HN 0.312 nan 8.360 nan 0.000 0.449 126 I N 0.524 121.073 120.570 -0.035 0.000 2.163 126 I HA -0.274 4.025 4.170 0.215 0.000 0.243 126 I C 2.227 178.397 176.117 0.089 0.000 1.085 126 I CA 1.490 62.766 61.300 -0.040 0.000 1.347 126 I CB -1.386 36.520 38.000 -0.157 0.000 1.044 126 I HN 0.170 nan 8.210 nan 0.000 0.408 127 Y N 1.187 121.589 120.300 0.170 0.000 2.128 127 Y HA -0.206 4.475 4.550 0.219 0.000 0.284 127 Y C 2.801 178.848 175.900 0.244 0.000 1.154 127 Y CA 1.084 59.360 58.100 0.294 0.000 1.149 127 Y CB -1.103 37.517 38.460 0.266 0.000 0.976 127 Y HN 0.147 nan 8.280 nan 0.000 0.505 128 R N 0.040 120.722 120.500 0.303 0.000 2.134 128 R HA -0.278 4.191 4.340 0.215 0.000 0.248 128 R C 2.011 178.426 176.300 0.191 0.000 1.143 128 R CA 2.214 58.428 56.100 0.191 0.000 0.957 128 R CB -0.452 29.924 30.300 0.128 0.000 0.867 128 R HN 0.520 nan 8.270 nan 0.000 0.441 129 Q N -0.824 119.083 119.800 0.179 0.000 2.432 129 Q HA 0.039 4.509 4.340 0.215 0.000 0.205 129 Q C 1.317 177.427 176.000 0.183 0.000 0.945 129 Q CA 0.704 56.594 55.803 0.145 0.000 0.924 129 Q CB 0.604 29.398 28.738 0.094 0.000 1.016 129 Q HN 0.201 nan 8.270 nan 0.000 0.503 130 S N -0.118 115.750 115.700 0.280 0.000 2.535 130 S HA 0.100 4.699 4.470 0.215 0.000 0.214 130 S C 1.563 176.399 174.600 0.392 0.000 0.980 130 S CA -0.022 58.346 58.200 0.280 0.000 0.907 130 S CB 0.211 63.563 63.200 0.254 0.000 0.790 130 S HN 0.294 nan 8.310 nan 0.000 0.510 131 M N 1.761 121.644 119.600 0.472 0.000 2.149 131 M HA -0.057 4.552 4.480 0.215 0.000 0.261 131 M C 0.575 177.162 176.300 0.479 0.000 1.064 131 M CA 1.365 57.007 55.300 0.570 0.000 1.102 131 M CB -0.908 31.925 32.600 0.388 0.000 1.369 131 M HN 0.143 nan 8.290 nan 0.000 0.408 132 D N -0.614 119.957 120.400 0.284 0.000 2.342 132 D HA 0.109 4.878 4.640 0.215 0.000 0.221 132 D C 1.472 177.861 176.300 0.148 0.000 1.101 132 D CA 0.131 54.245 54.000 0.190 0.000 0.837 132 D CB 0.638 41.510 40.800 0.119 0.000 0.938 132 D HN 0.186 nan 8.370 nan 0.000 0.508 133 L N 0.327 121.649 121.223 0.164 0.000 2.445 133 L HA 0.317 4.786 4.340 0.215 0.000 0.207 133 L C 1.054 177.964 176.870 0.065 0.000 1.053 133 L CA 0.224 55.117 54.840 0.088 0.000 0.841 133 L CB -0.870 41.227 42.059 0.062 0.000 1.074 133 L HN -0.186 nan 8.230 nan 0.000 0.479 134 A N -0.056 122.809 122.820 0.076 0.000 2.425 134 A HA 0.163 4.612 4.320 0.215 0.000 0.249 134 A C 0.833 178.484 177.584 0.112 0.000 1.084 134 A CA -0.139 51.872 52.037 -0.043 0.000 0.781 134 A CB 0.065 18.782 19.000 -0.472 0.000 1.019 134 A HN 0.307 nan 8.150 nan 0.000 0.490 135 D N 0.230 120.629 120.400 -0.001 0.000 2.194 135 D HA 0.035 4.805 4.640 0.215 0.000 0.204 135 D C 0.044 176.205 176.300 -0.232 0.000 0.964 135 D CA 1.618 55.550 54.000 -0.113 0.000 0.846 135 D CB 0.076 40.777 40.800 -0.165 0.000 0.962 135 D HN 0.787 nan 8.370 nan 0.000 0.490 136 H N -2.696 116.454 119.070 0.133 0.000 2.985 136 H HA 0.404 5.089 4.556 0.215 0.000 0.360 136 H C -1.299 173.924 175.328 -0.176 0.000 1.221 136 H CA -0.844 55.239 56.048 0.058 0.000 1.121 136 H CB 1.253 30.934 29.762 -0.135 0.000 1.854 136 H HN -0.139 nan 8.280 nan 0.000 0.551 137 W N 1.455 122.745 121.300 -0.018 0.000 2.683 137 W HA 0.460 5.249 4.660 0.215 0.000 0.329 137 W C -1.326 175.221 176.519 0.048 0.000 1.037 137 W CA -0.632 56.668 57.345 -0.076 0.000 1.232 137 W CB 1.517 30.773 29.460 -0.339 0.000 1.390 137 W HN 0.163 nan 8.180 nan 0.000 0.465 138 L N 5.378 126.810 121.223 0.348 0.000 2.262 138 L HA 0.523 4.993 4.340 0.215 0.000 0.288 138 L C -0.376 176.708 176.870 0.358 0.000 1.035 138 L CA -1.088 53.963 54.840 0.351 0.000 0.820 138 L CB 0.331 42.634 42.059 0.406 0.000 1.204 138 L HN 0.332 nan 8.230 nan 0.000 0.424 139 I N 2.608 123.356 120.570 0.298 0.000 2.418 139 I HA 0.261 4.560 4.170 0.215 0.000 0.287 139 I C 0.087 176.315 176.117 0.186 0.000 1.008 139 I CA -0.444 60.965 61.300 0.182 0.000 1.104 139 I CB 1.996 40.013 38.000 0.028 0.000 1.264 139 I HN 0.416 nan 8.210 nan 0.000 0.438 140 T N 6.060 120.705 114.554 0.153 0.000 2.723 140 T HA 0.213 4.692 4.350 0.215 0.000 0.297 140 T C 0.056 174.720 174.700 -0.060 0.000 0.925 140 T CA -0.483 61.658 62.100 0.068 0.000 1.030 140 T CB 0.123 69.023 68.868 0.054 0.000 0.905 140 T HN 0.377 nan 8.240 nan 0.000 0.502 141 K N 4.146 124.515 120.400 -0.052 0.000 2.267 141 K HA 0.413 4.862 4.320 0.215 0.000 0.282 141 K C -0.277 176.213 176.600 -0.182 0.000 1.078 141 K CA -0.273 55.947 56.287 -0.112 0.000 0.903 141 K CB 0.785 33.237 32.500 -0.080 0.000 1.111 141 K HN 0.551 nan 8.250 nan 0.000 0.475 142 I N 3.716 124.100 120.570 -0.310 0.000 2.460 142 I HA 0.382 4.681 4.170 0.215 0.000 0.298 142 I C -0.235 175.635 176.117 -0.411 0.000 0.989 142 I CA -0.765 60.293 61.300 -0.404 0.000 1.173 142 I CB 1.429 38.930 38.000 -0.832 0.000 1.338 142 I HN 0.404 nan 8.210 nan 0.000 0.456 143 M N 6.987 126.364 119.600 -0.371 0.000 2.267 143 M HA 0.388 4.997 4.480 0.215 0.000 0.289 143 M C -2.722 173.508 176.300 -0.116 0.000 1.043 143 M CA -1.609 53.354 55.300 -0.562 0.000 0.928 143 M CB 2.642 34.530 32.600 -1.186 0.000 1.613 143 M HN 0.156 nan 8.290 nan 0.000 0.450 144 P HA 0.193 nan 4.420 nan 0.000 0.271 144 P C -0.720 176.578 177.300 -0.003 0.000 1.220 144 P CA -0.169 62.935 63.100 0.006 0.000 0.768 144 P CB 0.374 32.102 31.700 0.047 0.000 0.848 145 L N 5.919 127.091 121.223 -0.086 0.000 2.479 145 L HA 0.025 4.494 4.340 0.215 0.000 0.270 145 L C -0.897 175.983 176.870 0.017 0.000 1.236 145 L CA -1.143 53.686 54.840 -0.018 0.000 0.823 145 L CB -0.370 41.653 42.059 -0.060 0.000 1.098 145 L HN 0.345 nan 8.230 nan 0.000 0.500 146 P HA -0.184 nan 4.420 nan 0.000 0.216 146 P C 0.443 177.750 177.300 0.012 0.000 1.154 146 P CA 1.423 64.551 63.100 0.046 0.000 0.865 146 P CB 0.173 31.894 31.700 0.036 0.000 0.789 147 E N -1.717 118.475 120.200 -0.014 0.000 2.419 147 E HA 0.083 4.562 4.350 0.215 0.000 0.190 147 E C -0.161 176.410 176.600 -0.049 0.000 1.040 147 E CA 0.110 56.495 56.400 -0.024 0.000 0.900 147 E CB -0.094 29.592 29.700 -0.022 0.000 1.054 147 E HN 0.195 nan 8.360 nan 0.000 0.462 148 T N 1.631 116.140 114.554 -0.075 0.000 2.817 148 T HA 0.125 4.604 4.350 0.215 0.000 0.293 148 T C 0.245 174.900 174.700 -0.075 0.000 0.964 148 T CA -0.213 61.806 62.100 -0.135 0.000 1.085 148 T CB 1.336 70.026 68.868 -0.296 0.000 0.921 148 T HN -0.075 nan 8.240 nan 0.000 0.502 149 T N 4.519 119.038 114.554 -0.058 0.000 2.888 149 T HA 0.202 4.681 4.350 0.215 0.000 0.301 149 T C 0.867 175.582 174.700 0.024 0.000 1.001 149 T CA -0.280 61.813 62.100 -0.011 0.000 1.147 149 T CB -0.072 68.793 68.868 -0.005 0.000 0.931 149 T HN 0.398 nan 8.240 nan 0.000 0.541 150 I N 6.630 127.236 120.570 0.059 0.000 2.587 150 I HA 0.135 4.434 4.170 0.215 0.000 0.284 150 I C -1.267 174.904 176.117 0.091 0.000 1.134 150 I CA -1.645 59.723 61.300 0.114 0.000 1.410 150 I CB 0.027 38.096 38.000 0.115 0.000 1.392 150 I HN 0.432 nan 8.210 nan 0.000 0.545 151 P HA 0.097 nan 4.420 nan 0.000 0.276 151 P C -0.846 176.408 177.300 -0.077 0.000 1.244 151 P CA -0.558 62.569 63.100 0.045 0.000 0.801 151 P CB 0.866 32.653 31.700 0.145 0.000 1.006 152 Q N 0.940 120.558 119.800 -0.304 0.000 2.394 152 Q HA 0.470 4.939 4.340 0.215 0.000 0.248 152 Q C -0.636 175.032 176.000 -0.554 0.000 0.992 152 Q CA 0.088 55.597 55.803 -0.489 0.000 0.888 152 Q CB 0.474 28.707 28.738 -0.841 0.000 1.257 152 Q HN 0.435 nan 8.270 nan 0.000 0.462 153 M N 0.963 120.415 119.600 -0.247 0.000 2.732 153 M HA 0.154 4.764 4.480 0.215 0.000 0.272 153 M C -1.447 174.898 176.300 0.074 0.000 1.203 153 M CA -0.380 54.877 55.300 -0.073 0.000 0.841 153 M CB 2.264 34.739 32.600 -0.207 0.000 1.685 153 M HN 0.799 nan 8.290 nan 0.000 0.492 154 D N -1.405 118.947 120.400 -0.081 0.000 2.475 154 D HA 0.151 4.920 4.640 0.215 0.000 0.306 154 D C -0.784 175.490 176.300 -0.044 0.000 1.304 154 D CA 0.173 54.246 54.000 0.122 0.000 0.862 154 D CB 0.748 41.678 40.800 0.217 0.000 1.306 154 D HN 0.481 nan 8.370 nan 0.000 0.494 155 T N 0.343 114.598 114.554 -0.498 0.000 2.971 155 T HA 0.608 5.087 4.350 0.215 0.000 0.304 155 T C -1.394 172.885 174.700 -0.701 0.000 1.038 155 T CA -0.427 61.474 62.100 -0.332 0.000 1.007 155 T CB 1.331 70.108 68.868 -0.153 0.000 1.055 155 T HN -0.032 nan 8.240 nan 0.000 0.451 156 F N 1.472 121.450 119.950 0.047 0.000 2.578 156 F HA 0.633 5.291 4.527 0.218 0.000 0.311 156 F C -0.356 175.441 175.800 -0.005 0.000 1.094 156 F CA -1.219 56.793 58.000 0.020 0.000 0.923 156 F CB 1.415 40.422 39.000 0.011 0.000 1.230 156 F HN 0.345 nan 8.300 nan 0.000 0.450 157 L N 2.249 123.516 121.223 0.074 0.000 2.397 157 L HA 0.288 4.757 4.340 0.215 0.000 0.271 157 L C 0.095 176.920 176.870 -0.074 0.000 1.148 157 L CA 0.186 54.966 54.840 -0.100 0.000 0.825 157 L CB 0.848 42.722 42.059 -0.310 0.000 1.117 157 L HN 0.586 nan 8.230 nan 0.000 0.456 158 Q N 4.033 123.757 119.800 -0.127 0.000 2.553 158 Q HA 0.024 4.493 4.340 0.215 0.000 0.221 158 Q C 0.809 176.713 176.000 -0.160 0.000 1.219 158 Q CA 0.080 55.829 55.803 -0.089 0.000 0.955 158 Q CB 0.463 29.176 28.738 -0.041 0.000 1.399 158 Q HN 0.556 nan 8.270 nan 0.000 0.551 159 K N 1.583 121.899 120.400 -0.140 0.000 2.147 159 K HA -0.268 4.181 4.320 0.215 0.000 0.205 159 K C 1.844 178.379 176.600 -0.109 0.000 1.049 159 K CA 1.341 57.528 56.287 -0.167 0.000 0.936 159 K CB 0.361 32.792 32.500 -0.114 0.000 0.722 159 K HN 0.348 nan 8.250 nan 0.000 0.446 160 Q N 1.268 121.030 119.800 -0.063 0.000 2.020 160 Q HA -0.194 4.275 4.340 0.215 0.000 0.202 160 Q C 1.451 177.446 176.000 -0.008 0.000 0.982 160 Q CA 2.148 57.935 55.803 -0.026 0.000 0.838 160 Q CB -0.051 28.677 28.738 -0.015 0.000 0.899 160 Q HN 0.297 nan 8.270 nan 0.000 0.423 161 E N -0.104 120.088 120.200 -0.013 0.000 2.076 161 E HA -0.055 4.424 4.350 0.215 0.000 0.190 161 E C 1.751 178.397 176.600 0.077 0.000 0.979 161 E CA 0.717 57.138 56.400 0.035 0.000 0.807 161 E CB -0.379 29.349 29.700 0.046 0.000 0.761 161 E HN 0.302 nan 8.360 nan 0.000 0.454 162 L N 1.469 122.661 121.223 -0.052 0.000 2.107 162 L HA -0.395 4.074 4.340 0.215 0.000 0.240 162 L C 1.683 178.624 176.870 0.118 0.000 1.115 162 L CA 2.268 57.042 54.840 -0.110 0.000 0.840 162 L CB -0.292 41.465 42.059 -0.503 0.000 0.935 162 L HN 0.203 nan 8.230 nan 0.000 0.449 163 E N -1.972 118.261 120.200 0.056 0.000 2.318 163 E HA -0.135 4.344 4.350 0.215 0.000 0.193 163 E C 2.002 178.689 176.600 0.145 0.000 0.998 163 E CA 0.465 56.949 56.400 0.140 0.000 0.859 163 E CB 0.017 29.771 29.700 0.090 0.000 0.812 163 E HN 0.625 nan 8.360 nan 0.000 0.492 164 Q N 0.589 120.452 119.800 0.104 0.000 2.124 164 Q HA -0.268 4.201 4.340 0.215 0.000 0.215 164 Q C 1.931 177.985 176.000 0.090 0.000 1.015 164 Q CA 2.011 57.869 55.803 0.092 0.000 0.890 164 Q CB -0.122 28.656 28.738 0.068 0.000 0.966 164 Q HN 0.157 nan 8.270 nan 0.000 0.412 165 R N -2.056 118.523 120.500 0.132 0.000 2.250 165 R HA 0.202 4.672 4.340 0.215 0.000 0.194 165 R C -0.182 175.970 176.300 -0.247 0.000 0.927 165 R CA -0.072 55.980 56.100 -0.080 0.000 1.052 165 R CB 0.706 30.928 30.300 -0.131 0.000 1.055 165 R HN 0.024 nan 8.270 nan 0.000 0.537 166 F N -0.229 119.842 119.950 0.200 0.000 2.561 166 F HA 0.369 5.025 4.527 0.216 0.000 0.321 166 F C -0.303 175.711 175.800 0.357 0.000 1.065 166 F CA -1.563 56.601 58.000 0.274 0.000 0.934 166 F CB 1.291 40.485 39.000 0.323 0.000 1.215 166 F HN -0.156 nan 8.300 nan 0.000 0.471 167 Y N -1.331 119.184 120.300 0.357 0.000 2.587 167 Y HA 0.585 5.264 4.550 0.216 0.000 0.337 167 Y C -0.857 174.937 175.900 -0.177 0.000 1.065 167 Y CA -1.858 56.329 58.100 0.145 0.000 1.126 167 Y CB 0.682 39.176 38.460 0.057 0.000 1.279 167 Y HN 0.493 nan 8.280 nan 0.000 0.489 168 D N 1.430 121.585 120.400 -0.407 0.000 2.336 168 D HA 0.061 4.830 4.640 0.215 0.000 0.249 168 D C -0.542 175.521 176.300 -0.394 0.000 1.213 168 D CA 0.284 53.761 54.000 -0.871 0.000 0.870 168 D CB 0.132 40.599 40.800 -0.554 0.000 1.076 168 D HN 0.704 nan 8.370 nan 0.000 0.483 169 N N 1.811 120.208 118.700 -0.505 0.000 2.328 169 N HA 0.058 4.927 4.740 0.215 0.000 0.247 169 N C 0.498 175.928 175.510 -0.133 0.000 1.165 169 N CA -0.200 52.704 53.050 -0.243 0.000 0.873 169 N CB 0.282 38.546 38.487 -0.371 0.000 1.125 169 N HN 0.108 nan 8.380 nan 0.000 0.513 170 S N -0.341 115.283 115.700 -0.126 0.000 2.469 170 S HA -0.089 4.510 4.470 0.215 0.000 0.238 170 S C 1.048 175.661 174.600 0.023 0.000 0.998 170 S CA 0.616 58.797 58.200 -0.031 0.000 0.957 170 S CB -0.015 63.184 63.200 -0.001 0.000 0.764 170 S HN 0.405 nan 8.310 nan 0.000 0.514 171 D N 1.421 121.837 120.400 0.026 0.000 2.263 171 D HA -0.047 4.722 4.640 0.215 0.000 0.208 171 D C 1.370 177.705 176.300 0.058 0.000 0.971 171 D CA 0.928 54.958 54.000 0.050 0.000 0.867 171 D CB 0.057 40.891 40.800 0.057 0.000 0.929 171 D HN 0.272 nan 8.370 nan 0.000 0.492 172 K N 0.165 120.595 120.400 0.051 0.000 2.373 172 K HA 0.117 4.567 4.320 0.215 0.000 0.202 172 K C 1.647 178.303 176.600 0.095 0.000 1.025 172 K CA -0.282 56.049 56.287 0.073 0.000 1.115 172 K CB 0.511 33.058 32.500 0.077 0.000 0.858 172 K HN 0.112 nan 8.250 nan 0.000 0.525 173 L N 1.075 122.347 121.223 0.082 0.000 1.990 173 L HA -0.203 4.266 4.340 0.215 0.000 0.213 173 L C 1.847 178.829 176.870 0.186 0.000 1.072 173 L CA 1.741 56.660 54.840 0.132 0.000 0.755 173 L CB -0.668 41.477 42.059 0.143 0.000 0.889 173 L HN -0.098 nan 8.230 nan 0.000 0.432 174 V N 0.245 120.243 119.914 0.140 0.000 2.282 174 V HA -0.343 3.906 4.120 0.215 0.000 0.249 174 V C 2.285 178.441 176.094 0.104 0.000 1.057 174 V CA 2.165 64.535 62.300 0.116 0.000 1.032 174 V CB -0.982 30.893 31.823 0.086 0.000 0.645 174 V HN 0.522 nan 8.190 nan 0.000 0.447 175 D N -0.962 119.503 120.400 0.108 0.000 2.219 175 D HA -0.132 4.637 4.640 0.215 0.000 0.205 175 D C 1.838 178.201 176.300 0.104 0.000 0.970 175 D CA 1.005 55.059 54.000 0.090 0.000 0.851 175 D CB -0.230 40.622 40.800 0.087 0.000 0.943 175 D HN 0.485 nan 8.370 nan 0.000 0.488 176 F N 0.866 120.810 119.950 -0.012 0.000 2.259 176 F HA -0.024 4.631 4.527 0.214 0.000 0.298 176 F C 0.709 176.492 175.800 -0.028 0.000 1.088 176 F CA 0.305 58.279 58.000 -0.042 0.000 1.358 176 F CB 0.106 39.064 39.000 -0.070 0.000 1.040 176 F HN -0.196 nan 8.300 nan 0.000 0.505 177 L N 1.284 122.558 121.223 0.084 0.000 2.464 177 L HA 0.220 4.689 4.340 0.215 0.000 0.264 177 L C -1.927 174.884 176.870 -0.098 0.000 1.199 177 L CA -2.191 52.638 54.840 -0.019 0.000 0.818 177 L CB -0.729 41.342 42.059 0.021 0.000 1.102 177 L HN -0.120 nan 8.230 nan 0.000 0.473 178 P HA 0.048 nan 4.420 nan 0.000 0.268 178 P C 0.361 177.614 177.300 -0.078 0.000 1.205 178 P CA -0.093 62.940 63.100 -0.111 0.000 0.771 178 P CB 0.400 32.031 31.700 -0.114 0.000 0.858 179 S N 0.410 116.072 115.700 -0.063 0.000 2.555 179 S HA -0.090 4.509 4.470 0.215 0.000 0.230 179 S C 1.362 175.942 174.600 -0.033 0.000 0.978 179 S CA 1.063 59.239 58.200 -0.041 0.000 0.934 179 S CB -0.934 62.245 63.200 -0.035 0.000 0.766 179 S HN 0.483 nan 8.310 nan 0.000 0.533 180 S N 0.305 115.979 115.700 -0.042 0.000 2.540 180 S HA 0.397 4.996 4.470 0.215 0.000 0.218 180 S C 0.469 175.046 174.600 -0.037 0.000 0.977 180 S CA -0.754 57.425 58.200 -0.035 0.000 0.918 180 S CB -0.511 62.667 63.200 -0.036 0.000 0.806 180 S HN 0.516 nan 8.310 nan 0.000 0.496 181 I N 2.141 122.682 120.570 -0.049 0.000 2.696 181 I HA 0.212 4.512 4.170 0.215 0.000 0.284 181 I C 0.134 176.242 176.117 -0.016 0.000 1.129 181 I CA 0.017 61.286 61.300 -0.051 0.000 1.410 181 I CB 0.723 38.669 38.000 -0.090 0.000 1.399 181 I HN 0.315 nan 8.210 nan 0.000 0.579 182 Q N 5.518 125.317 119.800 -0.002 0.000 2.321 182 Q HA 0.572 5.041 4.340 0.215 0.000 0.270 182 Q C -1.570 174.456 176.000 0.043 0.000 1.032 182 Q CA -0.820 54.995 55.803 0.019 0.000 0.784 182 Q CB 2.735 31.482 28.738 0.015 0.000 1.264 182 Q HN 0.387 nan 8.270 nan 0.000 0.448 183 L N 1.622 122.880 121.223 0.058 0.000 2.329 183 L HA 0.307 4.776 4.340 0.215 0.000 0.279 183 L C 1.004 177.915 176.870 0.069 0.000 1.014 183 L CA -0.201 54.694 54.840 0.091 0.000 0.814 183 L CB 1.360 43.488 42.059 0.115 0.000 1.257 183 L HN 0.644 nan 8.230 nan 0.000 0.424 184 E N 1.037 121.281 120.200 0.073 0.000 2.152 184 E HA 0.040 4.519 4.350 0.215 0.000 0.192 184 E C 0.786 177.384 176.600 -0.003 0.000 0.983 184 E CA 0.779 57.196 56.400 0.028 0.000 0.818 184 E CB 0.245 29.954 29.700 0.015 0.000 0.758 184 E HN 0.816 nan 8.360 nan 0.000 0.467 185 G N -0.371 108.424 108.800 -0.008 0.000 2.461 185 G HA2 0.472 4.562 3.960 0.215 0.000 0.329 185 G HA3 0.472 4.562 3.960 0.215 0.000 0.329 185 G C -0.640 174.248 174.900 -0.020 0.000 1.170 185 G CA -0.704 44.365 45.100 -0.053 0.000 0.935 185 G HN -0.046 nan 8.290 nan 0.000 0.492 186 R N -0.675 119.807 120.500 -0.030 0.000 2.674 186 R HA 0.448 4.917 4.340 0.215 0.000 0.266 186 R C -0.594 175.703 176.300 -0.004 0.000 1.016 186 R CA -0.874 55.224 56.100 -0.004 0.000 1.062 186 R CB 1.560 31.860 30.300 0.001 0.000 1.142 186 R HN 0.378 nan 8.270 nan 0.000 0.517 187 L N 0.309 121.548 121.223 0.026 0.000 2.452 187 L HA 0.199 4.668 4.340 0.215 0.000 0.267 187 L C -0.651 176.253 176.870 0.057 0.000 1.188 187 L CA 1.209 56.078 54.840 0.048 0.000 0.821 187 L CB 1.071 43.166 42.059 0.060 0.000 1.102 187 L HN 0.606 nan 8.230 nan 0.000 0.470 188 T N 2.740 117.355 114.554 0.102 0.000 3.933 188 T HA 0.240 4.719 4.350 0.215 0.000 0.357 188 T C -1.086 173.730 174.700 0.195 0.000 1.077 188 T CA -0.612 61.573 62.100 0.141 0.000 1.082 188 T CB 1.008 69.960 68.868 0.140 0.000 1.158 188 T HN 0.536 nan 8.240 nan 0.000 0.472 189 S N 2.921 118.689 115.700 0.113 0.000 2.433 189 S HA 0.665 5.264 4.470 0.215 0.000 0.310 189 S C -0.508 174.119 174.600 0.045 0.000 1.097 189 S CA -0.703 57.533 58.200 0.060 0.000 1.103 189 S CB 1.522 64.745 63.200 0.039 0.000 0.992 189 S HN 0.675 nan 8.310 nan 0.000 0.469 190 Q N 2.110 121.902 119.800 -0.012 0.000 2.305 190 Q HA 0.331 4.800 4.340 0.215 0.000 0.271 190 Q C -1.067 174.931 176.000 -0.004 0.000 1.046 190 Q CA -0.515 55.292 55.803 0.006 0.000 0.798 190 Q CB 1.381 30.137 28.738 0.029 0.000 1.286 190 Q HN 0.661 nan 8.270 nan 0.000 0.435 191 E N 3.100 123.323 120.200 0.039 0.000 2.338 191 E HA 0.315 4.794 4.350 0.215 0.000 0.272 191 E C -1.520 175.164 176.600 0.140 0.000 1.029 191 E CA -0.229 56.203 56.400 0.055 0.000 0.872 191 E CB 0.626 30.340 29.700 0.023 0.000 1.015 191 E HN 0.668 nan 8.360 nan 0.000 0.417 192 W N 4.987 126.242 121.300 -0.074 0.000 3.036 192 W HA 0.254 5.044 4.660 0.217 0.000 0.337 192 W C -0.712 175.779 176.519 -0.048 0.000 1.055 192 W CA -0.492 56.814 57.345 -0.064 0.000 1.248 192 W CB 0.571 29.977 29.460 -0.090 0.000 1.335 192 W HN 0.731 nan 8.180 nan 0.000 0.446 193 N N 4.499 122.779 118.700 -0.701 0.000 2.698 193 N HA -0.204 4.666 4.740 0.215 0.000 0.258 193 N C 0.993 176.358 175.510 -0.241 0.000 0.978 193 N CA 1.617 54.319 53.050 -0.581 0.000 0.777 193 N CB -0.763 37.167 38.487 -0.929 0.000 0.907 193 N HN 1.117 nan 8.380 nan 0.000 0.543 194 G N -0.856 107.858 108.800 -0.142 0.000 2.176 194 G HA2 -0.328 3.761 3.960 0.215 0.000 0.253 194 G HA3 -0.328 3.761 3.960 0.215 0.000 0.253 194 G C -0.204 174.686 174.900 -0.016 0.000 0.979 194 G CA 0.610 45.668 45.100 -0.070 0.000 0.641 194 G HN 0.720 nan 8.290 nan 0.000 0.530 195 E N 0.226 120.440 120.200 0.023 0.000 2.244 195 E HA 0.693 5.172 4.350 0.215 0.000 0.266 195 E C -0.293 176.338 176.600 0.052 0.000 0.914 195 E CA -1.291 55.142 56.400 0.054 0.000 0.794 195 E CB 2.264 32.015 29.700 0.085 0.000 1.210 195 E HN 0.138 nan 8.360 nan 0.000 0.414 196 L N 2.958 124.201 121.223 0.035 0.000 2.313 196 L HA 0.246 4.715 4.340 0.215 0.000 0.282 196 L C -1.084 175.775 176.870 -0.018 0.000 1.092 196 L CA -0.376 54.470 54.840 0.011 0.000 0.831 196 L CB 1.020 43.088 42.059 0.015 0.000 1.159 196 L HN 0.466 nan 8.230 nan 0.000 0.442 197 V N 6.485 126.339 119.914 -0.099 0.000 2.357 197 V HA 0.410 4.659 4.120 0.215 0.000 0.284 197 V C 0.037 175.958 176.094 -0.288 0.000 1.018 197 V CA -0.676 61.471 62.300 -0.254 0.000 0.841 197 V CB 1.568 33.097 31.823 -0.490 0.000 0.991 197 V HN 0.711 nan 8.190 nan 0.000 0.437 198 K N 3.264 123.590 120.400 -0.124 0.000 2.316 198 K HA 0.841 5.290 4.320 0.215 0.000 0.251 198 K C 0.053 176.740 176.600 0.145 0.000 0.934 198 K CA 0.168 56.466 56.287 0.019 0.000 0.802 198 K CB 2.218 34.729 32.500 0.019 0.000 1.171 198 K HN 0.914 nan 8.250 nan 0.000 0.426 199 G N 2.017 110.984 108.800 0.278 0.000 2.373 199 G HA2 0.111 4.200 3.960 0.215 0.000 0.250 199 G HA3 0.111 4.200 3.960 0.215 0.000 0.250 199 G C -1.889 173.112 174.900 0.168 0.000 1.304 199 G CA -0.995 44.255 45.100 0.251 0.000 0.948 199 G HN 0.461 nan 8.290 nan 0.000 0.474 200 L N 2.538 123.795 121.223 0.057 0.000 2.280 200 L HA 0.451 4.921 4.340 0.215 0.000 0.287 200 L C -2.086 174.529 176.870 -0.424 0.000 1.023 200 L CA -1.837 52.960 54.840 -0.072 0.000 0.819 200 L CB 2.051 44.197 42.059 0.145 0.000 1.212 200 L HN 0.316 nan 8.230 nan 0.000 0.420 201 P HA 0.190 nan 4.420 nan 0.000 0.276 201 P C -0.801 176.079 177.300 -0.700 0.000 1.235 201 P CA -0.115 62.405 63.100 -0.966 0.000 0.772 201 P CB 1.791 33.012 31.700 -0.798 0.000 0.871 202 V N 3.528 122.870 119.914 -0.953 0.000 3.102 202 V HA 0.434 4.684 4.120 0.215 0.000 0.312 202 V C 0.023 175.489 176.094 -1.048 0.000 1.135 202 V CA -0.826 60.920 62.300 -0.923 0.000 1.022 202 V CB 2.064 33.245 31.823 -1.070 0.000 1.056 202 V HN 0.463 nan 8.190 nan 0.000 0.436 203 Q N 1.382 120.802 119.800 -0.634 0.000 2.353 203 Q HA 0.743 5.212 4.340 0.215 0.000 0.268 203 Q C -1.086 174.790 176.000 -0.208 0.000 1.045 203 Q CA -0.540 55.022 55.803 -0.401 0.000 0.811 203 Q CB 3.106 31.714 28.738 -0.217 0.000 1.305 203 Q HN 0.799 nan 8.270 nan 0.000 0.447 204 E N 1.962 122.172 120.200 0.017 0.000 2.363 204 E HA 0.269 4.748 4.350 0.215 0.000 0.281 204 E C -1.147 175.575 176.600 0.204 0.000 0.953 204 E CA -0.400 56.090 56.400 0.151 0.000 0.778 204 E CB 1.316 31.188 29.700 0.287 0.000 1.220 204 E HN 0.500 nan 8.360 nan 0.000 0.431 205 K N 0.669 121.148 120.400 0.132 0.000 1.882 205 K HA -0.239 4.211 4.320 0.215 0.000 0.199 205 K C 0.827 177.439 176.600 0.020 0.000 1.562 205 K CA 2.065 58.420 56.287 0.113 0.000 0.515 205 K CB -1.414 31.224 32.500 0.231 0.000 0.682 205 K HN 0.669 nan 8.250 nan 0.000 0.843 206 G N -0.763 107.965 108.800 -0.121 0.000 3.181 206 G HA2 0.244 4.333 3.960 0.215 0.000 0.219 206 G HA3 0.244 4.333 3.960 0.215 0.000 0.219 206 G C -0.605 174.002 174.900 -0.488 0.000 1.182 206 G CA 0.446 45.320 45.100 -0.375 0.000 0.791 206 G HN 0.244 nan 8.290 nan 0.000 0.537 207 Y N -1.144 119.151 120.300 -0.008 0.000 2.499 207 Y HA 0.540 5.220 4.550 0.217 0.000 0.347 207 Y C 0.087 175.953 175.900 -0.057 0.000 0.987 207 Y CA -1.149 56.931 58.100 -0.032 0.000 1.044 207 Y CB 1.905 40.346 38.460 -0.031 0.000 1.245 207 Y HN -0.040 nan 8.280 nan 0.000 0.461 208 Q N 3.016 122.846 119.800 0.050 0.000 2.282 208 Q HA 0.670 5.139 4.340 0.215 0.000 0.260 208 Q C -1.772 174.176 176.000 -0.086 0.000 0.964 208 Q CA -0.746 54.974 55.803 -0.139 0.000 0.880 208 Q CB 1.184 29.846 28.738 -0.127 0.000 1.286 208 Q HN 0.584 nan 8.270 nan 0.000 0.445 209 F N 0.501 120.281 119.950 -0.284 0.000 2.613 209 F HA 0.604 5.262 4.527 0.218 0.000 0.310 209 F C -1.843 173.690 175.800 -0.446 0.000 1.085 209 F CA -1.178 56.610 58.000 -0.354 0.000 0.945 209 F CB 1.021 39.717 39.000 -0.506 0.000 1.298 209 F HN 0.317 nan 8.300 nan 0.000 0.455 210 Y N 1.526 121.613 120.300 -0.356 0.000 2.338 210 Y HA 0.538 5.217 4.550 0.215 0.000 0.333 210 Y C -0.986 174.710 175.900 -0.340 0.000 0.968 210 Y CA -1.640 56.241 58.100 -0.365 0.000 1.123 210 Y CB 1.387 39.735 38.460 -0.188 0.000 1.165 210 Y HN 0.450 nan 8.280 nan 0.000 0.452 211 F N 2.241 122.165 119.950 -0.043 0.000 2.533 211 F HA 0.293 4.949 4.527 0.215 0.000 0.378 211 F C 0.954 176.785 175.800 0.053 0.000 1.070 211 F CA -0.561 57.371 58.000 -0.113 0.000 1.172 211 F CB -0.136 38.646 39.000 -0.363 0.000 1.085 211 F HN 0.354 nan 8.300 nan 0.000 0.552 212 T N 1.881 116.600 114.554 0.275 0.000 2.930 212 T HA 0.791 5.270 4.350 0.215 0.000 0.290 212 T C -1.242 173.589 174.700 0.220 0.000 1.052 212 T CA -0.954 61.277 62.100 0.219 0.000 1.017 212 T CB 1.985 70.992 68.868 0.230 0.000 1.137 212 T HN 0.445 nan 8.240 nan 0.000 0.511 213 L N 1.402 122.685 121.223 0.099 0.000 2.409 213 L HA 0.666 5.135 4.340 0.215 0.000 0.272 213 L C -1.991 174.824 176.870 -0.091 0.000 0.980 213 L CA -0.820 54.024 54.840 0.007 0.000 0.826 213 L CB 1.470 43.427 42.059 -0.170 0.000 1.268 213 L HN 0.830 nan 8.230 nan 0.000 0.407 214 Y N 2.692 122.961 120.300 -0.052 0.000 2.409 214 Y HA 0.733 5.412 4.550 0.215 0.000 0.339 214 Y C 0.219 176.144 175.900 0.042 0.000 1.033 214 Y CA -0.317 57.758 58.100 -0.043 0.000 1.094 214 Y CB 2.457 40.916 38.460 -0.002 0.000 1.210 214 Y HN 0.576 nan 8.280 nan 0.000 0.456 215 T N 3.584 118.124 114.554 -0.024 0.000 2.907 215 T HA 0.261 4.740 4.350 0.215 0.000 0.292 215 T C -0.764 174.022 174.700 0.144 0.000 1.043 215 T CA -1.218 60.922 62.100 0.066 0.000 1.003 215 T CB 1.252 70.042 68.868 -0.130 0.000 1.084 215 T HN 0.287 nan 8.240 nan 0.000 0.483 216 K N 2.469 122.915 120.400 0.076 0.000 2.484 216 K HA 0.090 4.539 4.320 0.215 0.000 0.280 216 K C 0.364 177.021 176.600 0.095 0.000 1.013 216 K CA 0.287 56.452 56.287 -0.203 0.000 1.029 216 K CB 0.518 32.873 32.500 -0.240 0.000 0.902 216 K HN 0.474 nan 8.250 nan 0.000 0.481 217 K N 1.677 122.116 120.400 0.065 0.000 2.230 217 K HA 0.019 4.468 4.320 0.215 0.000 0.253 217 K C 0.386 177.006 176.600 0.034 0.000 1.008 217 K CA -0.501 55.870 56.287 0.141 0.000 0.910 217 K CB 0.287 32.824 32.500 0.062 0.000 0.994 217 K HN 0.293 nan 8.250 nan 0.000 0.495 218 L N 1.676 122.896 121.223 -0.005 0.000 2.467 218 L HA 0.018 4.487 4.340 0.215 0.000 0.270 218 L C -0.053 176.811 176.870 -0.010 0.000 1.205 218 L CA 0.785 55.623 54.840 -0.002 0.000 0.828 218 L CB 0.405 42.456 42.059 -0.015 0.000 1.101 218 L HN 0.665 nan 8.230 nan 0.000 0.479 219 E N 2.368 122.578 120.200 0.016 0.000 2.256 219 E HA 0.260 4.739 4.350 0.215 0.000 0.268 219 E C -1.003 175.652 176.600 0.091 0.000 0.877 219 E CA -0.937 55.475 56.400 0.021 0.000 0.757 219 E CB 0.794 30.503 29.700 0.016 0.000 1.183 219 E HN 0.609 nan 8.360 nan 0.000 0.418 220 H N 1.812 120.828 119.070 -0.089 0.000 2.983 220 H HA -0.016 4.669 4.556 0.215 0.000 0.361 220 H C -0.594 174.594 175.328 -0.233 0.000 1.145 220 H CA 0.531 56.450 56.048 -0.214 0.000 1.404 220 H CB 0.353 29.873 29.762 -0.402 0.000 1.356 220 H HN 0.496 nan 8.280 nan 0.000 0.612 221 H N 2.131 121.064 119.070 -0.229 0.000 2.724 221 H HA 0.120 4.805 4.556 0.215 0.000 0.278 221 H C 0.190 175.432 175.328 -0.145 0.000 1.159 221 H CA -0.293 55.676 56.048 -0.132 0.000 1.254 221 H CB 0.121 29.842 29.762 -0.069 0.000 1.412 221 H HN 0.730 nan 8.280 nan 0.000 0.488 222 H N 2.334 121.552 119.070 0.245 0.000 2.388 222 H HA 0.038 4.723 4.556 0.215 0.000 0.304 222 H C -0.021 175.412 175.328 0.174 0.000 1.049 222 H CA 0.372 56.505 56.048 0.141 0.000 1.371 222 H CB 0.695 30.548 29.762 0.152 0.000 1.436 222 H HN 0.538 nan 8.280 nan 0.000 0.544 223 H N -0.563 118.680 119.070 0.288 0.000 2.947 223 H HA 0.202 4.887 4.556 0.215 0.000 0.354 223 H C -1.604 173.942 175.328 0.363 0.000 1.085 223 H CA -0.817 55.372 56.048 0.235 0.000 1.253 223 H CB 0.822 30.681 29.762 0.162 0.000 1.757 223 H HN 0.200 nan 8.280 nan 0.000 0.523 224 H N 3.387 122.382 119.070 -0.125 0.000 2.467 224 H HA 0.142 4.827 4.556 0.215 0.000 0.326 224 H C -0.624 174.329 175.328 -0.625 0.000 1.094 224 H CA -0.645 55.215 56.048 -0.314 0.000 1.253 224 H CB 0.634 30.337 29.762 -0.099 0.000 1.439 224 H HN 0.799 nan 8.280 nan 0.000 0.479 225 H N 5.004 123.627 119.070 -0.744 0.000 3.091 225 H HA 0.043 4.729 4.556 0.216 0.000 0.289 225 H C -0.477 174.554 175.328 -0.494 0.000 0.995 225 H CA 0.546 56.322 56.048 -0.454 0.000 1.461 225 H CB -0.214 29.346 29.762 -0.337 0.000 1.510 225 H HN 0.501 nan 8.280 nan 0.000 0.546 226 H N 4.010 122.715 119.070 -0.609 0.000 2.533 226 H HA 0.207 4.892 4.556 0.216 0.000 0.343 226 H C 0.154 175.045 175.328 -0.728 0.000 1.160 226 H CA -0.609 55.129 56.048 -0.517 0.000 1.218 226 H CB 0.954 30.619 29.762 -0.161 0.000 1.566 226 H HN 0.803 nan 8.280 nan 0.000 0.522 227 H N 0.000 118.999 119.070 -0.119 0.000 2.539 227 H HA 0.000 4.685 4.556 0.215 0.000 0.296 227 H CA 0.000 56.019 56.048 -0.048 0.000 1.023 227 H CB 0.000 29.770 29.762 0.013 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496