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 3ioq_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPTSIDWRQK GAVTPVRNQG GcGSCWTFSS VAAVEGINKI VTGQLLSLSE DATA SEQUENCE QELLDcERRS YGcRGGFPLY ALQYVANSGI HLRQYYPYEG VQRQcRASQA DATA SEQUENCE KGPKVKTDGV GRVPRNNEQA LIQRIAIQPV SIVVEAKGRA FQNYRGGIFA DATA SEQUENCE GPcGTSIDHA VAAVGYGNDY ILIKNSWGTG WGEGGYIRIK RGSGNPQGAc DATA SEQUENCE GVLSDSVFPT KNR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.153 176.117 0.060 0.000 1.063 1 I CA 0.000 61.332 61.300 0.053 0.000 1.566 1 I CB 0.000 38.049 38.000 0.081 0.000 1.214 2 P HA 0.233 nan 4.420 nan 0.000 0.272 2 P C 0.828 178.191 177.300 0.105 0.000 1.230 2 P CA 0.079 63.193 63.100 0.025 0.000 0.788 2 P CB 0.822 32.481 31.700 -0.069 0.000 0.949 3 T N -2.785 111.800 114.554 0.051 0.000 2.995 3 T HA 0.032 4.383 4.350 0.003 0.000 0.269 3 T C 0.841 175.597 174.700 0.093 0.000 1.091 3 T CA 0.748 62.901 62.100 0.088 0.000 1.128 3 T CB -0.423 68.460 68.868 0.025 0.000 0.891 3 T HN 0.671 nan 8.240 nan 0.000 0.492 4 S N -0.409 115.225 115.700 -0.109 0.000 2.564 4 S HA 0.756 5.228 4.470 0.003 0.000 0.274 4 S C -1.242 173.001 174.600 -0.594 0.000 1.124 4 S CA -1.050 56.920 58.200 -0.383 0.000 0.869 4 S CB 2.140 65.220 63.200 -0.200 0.000 1.105 4 S HN 0.417 nan 8.310 nan 0.000 0.472 5 I N 1.188 121.229 120.570 -0.882 0.000 2.827 5 I HA 0.564 4.736 4.170 0.003 0.000 0.298 5 I C -2.178 173.615 176.117 -0.540 0.000 1.235 5 I CA -0.340 60.527 61.300 -0.722 0.000 1.021 5 I CB 2.247 39.753 38.000 -0.822 0.000 1.259 5 I HN 0.880 nan 8.210 nan 0.000 0.427 6 D N 4.909 125.024 120.400 -0.475 0.000 2.386 6 D HA 0.207 4.849 4.640 0.003 0.000 0.247 6 D C -0.096 176.038 176.300 -0.277 0.000 1.336 6 D CA -0.292 53.543 54.000 -0.274 0.000 0.976 6 D CB 0.703 41.401 40.800 -0.171 0.000 1.257 6 D HN 0.464 nan 8.370 nan 0.000 0.570 7 W N 2.608 123.884 121.300 -0.039 0.000 2.421 7 W HA -0.032 4.630 4.660 0.004 0.000 0.270 7 W C 2.105 178.619 176.519 -0.009 0.000 1.233 7 W CA 0.173 57.509 57.345 -0.015 0.000 1.226 7 W CB 0.156 29.624 29.460 0.013 0.000 1.121 7 W HN 0.318 nan 8.180 nan 0.000 0.579 8 R N -0.222 120.365 120.500 0.144 0.000 2.096 8 R HA -0.138 4.203 4.340 0.003 0.000 0.235 8 R C 1.760 178.081 176.300 0.035 0.000 1.127 8 R CA 0.925 57.071 56.100 0.077 0.000 0.968 8 R CB -0.476 29.808 30.300 -0.026 0.000 0.861 8 R HN 0.134 nan 8.270 nan 0.000 0.440 9 Q N 0.532 120.319 119.800 -0.022 0.000 2.373 9 Q HA 0.023 4.364 4.340 0.003 0.000 0.206 9 Q C 0.472 176.449 176.000 -0.038 0.000 0.942 9 Q CA 0.800 56.575 55.803 -0.047 0.000 0.953 9 Q CB 0.640 29.321 28.738 -0.095 0.000 1.022 9 Q HN 0.331 nan 8.270 nan 0.000 0.502 10 K N -1.152 119.262 120.400 0.023 0.000 2.469 10 K HA 0.215 4.537 4.320 0.003 0.000 0.204 10 K C 0.575 177.261 176.600 0.144 0.000 1.047 10 K CA 0.271 56.603 56.287 0.075 0.000 1.072 10 K CB 1.161 33.717 32.500 0.093 0.000 0.863 10 K HN 0.159 nan 8.250 nan 0.000 0.530 11 G N 1.504 110.375 108.800 0.118 0.000 2.198 11 G HA2 -0.328 3.634 3.960 0.003 0.000 0.260 11 G HA3 -0.328 3.634 3.960 0.003 0.000 0.260 11 G C 0.546 175.522 174.900 0.126 0.000 1.025 11 G CA 0.404 45.567 45.100 0.105 0.000 0.769 11 G HN 0.403 nan 8.290 nan 0.000 0.507 12 A N -1.057 121.875 122.820 0.187 0.000 2.430 12 A HA 0.695 5.016 4.320 0.003 0.000 0.243 12 A C 0.587 178.236 177.584 0.108 0.000 1.254 12 A CA 0.823 52.943 52.037 0.139 0.000 0.914 12 A CB 0.752 19.850 19.000 0.162 0.000 0.998 12 A HN 1.041 nan 8.150 nan 0.000 0.515 13 V N 1.274 121.269 119.914 0.135 0.000 2.577 13 V HA 0.405 4.527 4.120 0.003 0.000 0.303 13 V C 0.443 176.608 176.094 0.118 0.000 1.042 13 V CA -0.294 62.089 62.300 0.137 0.000 0.872 13 V CB 1.570 33.515 31.823 0.204 0.000 0.998 13 V HN 0.485 nan 8.190 nan 0.000 0.423 14 T N 3.303 117.915 114.554 0.097 0.000 2.788 14 T HA 0.533 4.885 4.350 0.003 0.000 0.280 14 T C -2.431 172.332 174.700 0.106 0.000 0.984 14 T CA -1.684 60.465 62.100 0.082 0.000 0.972 14 T CB 0.947 69.847 68.868 0.054 0.000 1.039 14 T HN 0.433 nan 8.240 nan 0.000 0.530 15 P HA 0.156 nan 4.420 nan 0.000 0.269 15 P C -0.420 176.928 177.300 0.081 0.000 1.211 15 P CA -0.460 62.699 63.100 0.098 0.000 0.781 15 P CB 0.220 31.963 31.700 0.071 0.000 0.877 16 V N 3.817 123.776 119.914 0.075 0.000 2.740 16 V HA 0.044 4.166 4.120 0.003 0.000 0.303 16 V C 1.031 177.123 176.094 -0.004 0.000 1.054 16 V CA 0.375 62.673 62.300 -0.003 0.000 1.106 16 V CB -0.081 31.728 31.823 -0.023 0.000 0.957 16 V HN 0.475 nan 8.190 nan 0.000 0.486 17 R N 3.071 123.540 120.500 -0.051 0.000 2.782 17 R HA 0.458 4.800 4.340 0.003 0.000 0.258 17 R C -0.438 175.741 176.300 -0.201 0.000 1.055 17 R CA -0.896 55.157 56.100 -0.079 0.000 1.065 17 R CB 0.788 31.076 30.300 -0.019 0.000 1.172 17 R HN 0.633 nan 8.270 nan 0.000 0.510 18 N N 1.602 120.178 118.700 -0.208 0.000 2.531 18 N HA 0.023 4.764 4.740 0.003 0.000 0.268 18 N C 0.532 175.852 175.510 -0.317 0.000 1.023 18 N CA -0.179 52.748 53.050 -0.204 0.000 0.896 18 N CB 1.500 39.960 38.487 -0.045 0.000 1.233 18 N HN 0.574 nan 8.380 nan 0.000 0.512 19 Q N 2.515 121.983 119.800 -0.554 0.000 2.364 19 Q HA 0.113 4.454 4.340 0.003 0.000 0.207 19 Q C 0.954 177.013 176.000 0.099 0.000 0.970 19 Q CA 0.822 56.344 55.803 -0.469 0.000 0.888 19 Q CB -0.061 28.362 28.738 -0.524 0.000 0.951 19 Q HN 0.670 nan 8.270 nan 0.000 0.469 20 G N 0.337 109.155 108.800 0.029 0.000 2.569 20 G HA2 -0.359 3.603 3.960 0.003 0.000 0.259 20 G HA3 -0.359 3.603 3.960 0.003 0.000 0.259 20 G C 0.629 175.540 174.900 0.019 0.000 1.263 20 G CA -0.056 45.072 45.100 0.046 0.000 0.928 20 G HN 0.570 nan 8.290 nan 0.000 0.572 21 G N -0.546 108.266 108.800 0.020 0.000 2.572 21 G HA2 0.226 4.187 3.960 0.003 0.000 0.216 21 G HA3 0.226 4.187 3.960 0.003 0.000 0.216 21 G C 1.273 176.200 174.900 0.046 0.000 1.133 21 G CA 1.743 46.843 45.100 0.001 0.000 0.791 21 G HN 1.654 nan 8.290 nan 0.000 0.538 22 c N 1.892 120.551 118.600 0.100 0.000 2.653 22 c HA 0.544 5.116 4.570 0.003 0.000 0.421 22 c C 1.741 175.938 174.090 0.180 0.000 1.334 22 c CA -0.231 56.184 56.329 0.143 0.000 1.885 22 c CB -0.079 42.544 42.510 0.188 0.000 2.645 22 c HN 0.289 nan 8.230 nan 0.000 0.601 23 G N 4.559 113.468 108.800 0.180 0.000 3.401 23 G HA2 0.260 4.222 3.960 0.003 0.000 0.251 23 G HA3 0.260 4.222 3.960 0.003 0.000 0.251 23 G C 0.799 175.887 174.900 0.313 0.000 0.960 23 G CA 0.403 45.631 45.100 0.213 0.000 1.900 23 G HN 1.155 nan 8.290 nan 0.000 0.645 24 S N -1.184 114.680 115.700 0.273 0.000 2.574 24 S HA -0.024 4.447 4.470 0.003 0.000 0.242 24 S C 2.058 176.670 174.600 0.020 0.000 0.982 24 S CA 0.152 58.430 58.200 0.130 0.000 0.977 24 S CB -0.836 62.486 63.200 0.204 0.000 0.814 24 S HN 0.724 nan 8.310 nan 0.000 0.464 25 C N 0.902 120.301 119.300 0.165 0.000 2.411 25 C HA -0.047 4.415 4.460 0.003 0.000 0.279 25 C C 2.650 177.638 174.990 -0.004 0.000 1.288 25 C CA 0.485 59.538 59.018 0.059 0.000 1.764 25 C CB -2.027 25.658 27.740 -0.091 0.000 1.974 25 C HN 0.892 nan 8.230 nan 0.000 0.498 26 W N 3.280 124.564 121.300 -0.027 0.000 2.392 26 W HA -0.063 4.598 4.660 0.002 0.000 0.279 26 W C 1.991 178.473 176.519 -0.061 0.000 1.225 26 W CA 1.970 59.274 57.345 -0.068 0.000 1.233 26 W CB -1.884 27.520 29.460 -0.095 0.000 1.122 26 W HN 0.587 nan 8.180 nan 0.000 0.561 27 T N -2.308 111.687 114.554 -0.932 0.000 2.942 27 T HA -0.096 4.256 4.350 0.003 0.000 0.265 27 T C 1.691 176.014 174.700 -0.629 0.000 1.062 27 T CA 0.904 62.440 62.100 -0.940 0.000 1.139 27 T CB -1.042 67.084 68.868 -1.237 0.000 0.883 27 T HN 0.002 nan 8.240 nan 0.000 0.468 28 F N 2.739 122.455 119.950 -0.388 0.000 2.128 28 F HA 0.039 4.567 4.527 0.003 0.000 0.295 28 F C 3.157 178.829 175.800 -0.212 0.000 1.100 28 F CA 1.321 59.144 58.000 -0.295 0.000 1.260 28 F CB -0.540 38.280 39.000 -0.299 0.000 1.009 28 F HN 0.305 nan 8.300 nan 0.000 0.476 29 S N -0.935 114.748 115.700 -0.029 0.000 2.368 29 S HA -0.168 4.304 4.470 0.003 0.000 0.224 29 S C 2.115 176.696 174.600 -0.032 0.000 1.029 29 S CA 1.458 59.633 58.200 -0.043 0.000 0.988 29 S CB -0.896 62.266 63.200 -0.064 0.000 0.838 29 S HN 0.241 nan 8.310 nan 0.000 0.462 30 S N 1.511 117.187 115.700 -0.041 0.000 2.356 30 S HA -0.021 4.451 4.470 0.003 0.000 0.223 30 S C 1.995 176.565 174.600 -0.050 0.000 1.032 30 S CA 1.256 59.445 58.200 -0.018 0.000 1.005 30 S CB -0.716 62.493 63.200 0.016 0.000 0.867 30 S HN 0.407 nan 8.310 nan 0.000 0.449 31 V N 2.052 121.892 119.914 -0.122 0.000 2.332 31 V HA -0.220 3.902 4.120 0.003 0.000 0.248 31 V C 2.625 178.676 176.094 -0.072 0.000 1.055 31 V CA 1.719 63.944 62.300 -0.126 0.000 1.038 31 V CB -1.161 30.522 31.823 -0.234 0.000 0.651 31 V HN 0.546 nan 8.190 nan 0.000 0.450 32 A N -0.192 122.596 122.820 -0.053 0.000 1.933 32 A HA -0.097 4.225 4.320 0.003 0.000 0.218 32 A C 2.426 179.998 177.584 -0.020 0.000 1.175 32 A CA 1.975 54.002 52.037 -0.018 0.000 0.628 32 A CB -0.721 18.282 19.000 0.005 0.000 0.814 32 A HN 0.570 nan 8.150 nan 0.000 0.444 33 A N -0.508 122.303 122.820 -0.016 0.000 1.902 33 A HA -0.016 4.306 4.320 0.003 0.000 0.217 33 A C 2.230 179.796 177.584 -0.029 0.000 1.181 33 A CA 1.847 53.875 52.037 -0.015 0.000 0.623 33 A CB -0.927 18.090 19.000 0.028 0.000 0.818 33 A HN 0.393 nan 8.150 nan 0.000 0.443 34 V N 0.069 119.971 119.914 -0.020 0.000 2.358 34 V HA -0.270 3.852 4.120 0.003 0.000 0.246 34 V C 2.379 178.452 176.094 -0.035 0.000 1.047 34 V CA 2.269 64.557 62.300 -0.020 0.000 1.035 34 V CB -0.932 30.884 31.823 -0.011 0.000 0.658 34 V HN 0.643 nan 8.190 nan 0.000 0.452 35 E N 0.364 120.543 120.200 -0.035 0.000 2.085 35 E HA -0.184 4.168 4.350 0.003 0.000 0.194 35 E C 2.299 178.869 176.600 -0.050 0.000 0.994 35 E CA 1.351 57.733 56.400 -0.029 0.000 0.801 35 E CB -0.516 29.175 29.700 -0.015 0.000 0.743 35 E HN 0.659 nan 8.360 nan 0.000 0.453 36 G N 1.344 110.094 108.800 -0.085 0.000 2.453 36 G HA2 -0.266 3.696 3.960 0.003 0.000 0.215 36 G HA3 -0.266 3.696 3.960 0.003 0.000 0.215 36 G C 1.572 176.338 174.900 -0.222 0.000 1.201 36 G CA 0.621 45.614 45.100 -0.178 0.000 0.784 36 G HN 0.167 nan 8.290 nan 0.000 0.545 37 I N 1.444 121.907 120.570 -0.179 0.000 2.361 37 I HA -0.123 4.049 4.170 0.003 0.000 0.251 37 I C 2.241 178.305 176.117 -0.088 0.000 1.133 37 I CA 1.294 62.506 61.300 -0.146 0.000 1.413 37 I CB -0.447 37.510 38.000 -0.071 0.000 1.073 37 I HN 0.214 nan 8.210 nan 0.000 0.424 38 N N 0.523 119.187 118.700 -0.061 0.000 2.120 38 N HA -0.248 4.494 4.740 0.003 0.000 0.188 38 N C 2.005 177.499 175.510 -0.027 0.000 1.024 38 N CA 1.422 54.453 53.050 -0.033 0.000 0.852 38 N CB -0.235 38.240 38.487 -0.020 0.000 1.003 38 N HN 0.173 nan 8.380 nan 0.000 0.424 39 K N 0.756 121.136 120.400 -0.034 0.000 2.026 39 K HA -0.079 4.243 4.320 0.003 0.000 0.208 39 K C 1.991 178.587 176.600 -0.007 0.000 1.048 39 K CA 1.031 57.312 56.287 -0.009 0.000 0.929 39 K CB -0.441 32.064 32.500 0.007 0.000 0.713 39 K HN 0.308 nan 8.250 nan 0.000 0.439 40 I N 1.240 121.777 120.570 -0.054 0.000 2.208 40 I HA -0.280 3.892 4.170 0.003 0.000 0.245 40 I C 2.252 178.367 176.117 -0.004 0.000 1.097 40 I CA 1.539 62.817 61.300 -0.037 0.000 1.363 40 I CB -0.197 37.709 38.000 -0.157 0.000 1.051 40 I HN 0.055 nan 8.210 nan 0.000 0.413 41 V N -2.983 116.921 119.914 -0.017 0.000 3.354 41 V HA 0.045 4.167 4.120 0.003 0.000 0.258 41 V C 1.899 177.997 176.094 0.006 0.000 1.159 41 V CA 1.351 63.650 62.300 -0.002 0.000 1.125 41 V CB -0.378 31.442 31.823 -0.006 0.000 0.774 41 V HN 0.539 nan 8.190 nan 0.000 0.464 42 T N -4.274 110.283 114.554 0.005 0.000 2.969 42 T HA 0.452 4.804 4.350 0.003 0.000 0.250 42 T C 1.776 176.486 174.700 0.016 0.000 1.021 42 T CA 1.153 63.259 62.100 0.009 0.000 1.003 42 T CB 0.619 69.491 68.868 0.006 0.000 1.040 42 T HN 1.538 nan 8.240 nan 0.000 0.492 43 G N 1.222 110.034 108.800 0.021 0.000 2.199 43 G HA2 -0.223 3.739 3.960 0.003 0.000 0.254 43 G HA3 -0.223 3.739 3.960 0.003 0.000 0.254 43 G C -0.121 174.796 174.900 0.028 0.000 0.982 43 G CA 0.147 45.264 45.100 0.029 0.000 0.632 43 G HN 0.705 nan 8.290 nan 0.000 0.529 44 Q N -0.395 119.419 119.800 0.023 0.000 2.256 44 Q HA 0.666 5.008 4.340 0.003 0.000 0.257 44 Q C -0.677 175.338 176.000 0.024 0.000 0.936 44 Q CA -0.868 54.950 55.803 0.025 0.000 0.903 44 Q CB 2.343 31.094 28.738 0.023 0.000 1.263 44 Q HN 0.269 nan 8.270 nan 0.000 0.440 45 L N 4.271 125.511 121.223 0.029 0.000 2.255 45 L HA 0.418 4.759 4.340 0.003 0.000 0.289 45 L C -1.528 175.358 176.870 0.027 0.000 1.046 45 L CA 0.091 54.949 54.840 0.029 0.000 0.816 45 L CB 0.427 42.510 42.059 0.039 0.000 1.197 45 L HN 0.507 nan 8.230 nan 0.000 0.427 46 L N 3.307 124.543 121.223 0.022 0.000 2.333 46 L HA 0.564 4.906 4.340 0.003 0.000 0.269 46 L C 0.041 176.921 176.870 0.016 0.000 1.010 46 L CA -0.702 54.152 54.840 0.023 0.000 0.818 46 L CB 2.022 44.097 42.059 0.026 0.000 1.306 46 L HN 0.546 nan 8.230 nan 0.000 0.430 47 S N 2.429 118.138 115.700 0.015 0.000 2.422 47 S HA 0.657 5.129 4.470 0.003 0.000 0.308 47 S C -0.549 174.052 174.600 0.002 0.000 1.097 47 S CA -0.562 57.641 58.200 0.005 0.000 1.099 47 S CB 0.117 63.320 63.200 0.006 0.000 0.976 47 S HN 0.412 nan 8.310 nan 0.000 0.471 48 L N 3.125 124.335 121.223 -0.022 0.000 2.332 48 L HA 0.561 4.903 4.340 0.003 0.000 0.269 48 L C 0.570 177.395 176.870 -0.076 0.000 1.016 48 L CA -0.909 53.917 54.840 -0.024 0.000 0.809 48 L CB 1.638 43.678 42.059 -0.031 0.000 1.280 48 L HN 0.552 nan 8.230 nan 0.000 0.447 49 S N -0.072 115.589 115.700 -0.064 0.000 2.411 49 S HA 0.108 4.580 4.470 0.003 0.000 0.304 49 S C 0.728 175.146 174.600 -0.304 0.000 1.098 49 S CA -0.512 57.603 58.200 -0.141 0.000 1.068 49 S CB 0.311 63.447 63.200 -0.106 0.000 1.032 49 S HN 0.611 nan 8.310 nan 0.000 0.511 50 E N 3.051 123.000 120.200 -0.418 0.000 2.110 50 E HA -0.171 4.181 4.350 0.003 0.000 0.193 50 E C 1.897 178.216 176.600 -0.469 0.000 0.988 50 E CA 1.137 57.159 56.400 -0.630 0.000 0.804 50 E CB -0.088 28.904 29.700 -1.181 0.000 0.745 50 E HN 0.707 nan 8.360 nan 0.000 0.458 51 Q N 0.855 120.468 119.800 -0.310 0.000 2.124 51 Q HA -0.212 4.129 4.340 0.003 0.000 0.202 51 Q C 1.935 177.565 176.000 -0.618 0.000 0.977 51 Q CA 1.886 57.514 55.803 -0.293 0.000 0.850 51 Q CB -0.101 28.566 28.738 -0.118 0.000 0.901 51 Q HN 0.410 nan 8.270 nan 0.000 0.429 52 E N -0.548 119.069 120.200 -0.971 0.000 2.058 52 E HA -0.215 4.137 4.350 0.003 0.000 0.194 52 E C 1.835 178.152 176.600 -0.473 0.000 0.997 52 E CA 1.459 57.341 56.400 -0.864 0.000 0.801 52 E CB -0.220 29.184 29.700 -0.493 0.000 0.746 52 E HN 0.459 nan 8.360 nan 0.000 0.450 53 L N 0.217 121.162 121.223 -0.463 0.000 2.017 53 L HA -0.196 4.146 4.340 0.003 0.000 0.208 53 L C 2.684 179.426 176.870 -0.213 0.000 1.073 53 L CA 0.612 55.193 54.840 -0.432 0.000 0.745 53 L CB -0.486 41.296 42.059 -0.462 0.000 0.894 53 L HN 0.272 nan 8.230 nan 0.000 0.432 54 L N 0.057 121.111 121.223 -0.282 0.000 2.013 54 L HA -0.279 4.063 4.340 0.003 0.000 0.212 54 L C 2.063 178.969 176.870 0.061 0.000 1.073 54 L CA 1.994 56.809 54.840 -0.042 0.000 0.753 54 L CB -0.616 41.398 42.059 -0.075 0.000 0.890 54 L HN 0.261 nan 8.230 nan 0.000 0.432 55 D N -1.922 118.462 120.400 -0.026 0.000 2.162 55 D HA -0.066 4.576 4.640 0.003 0.000 0.203 55 D C 2.019 178.338 176.300 0.031 0.000 0.967 55 D CA 1.481 55.504 54.000 0.038 0.000 0.840 55 D CB -0.140 40.725 40.800 0.109 0.000 0.972 55 D HN 0.420 nan 8.370 nan 0.000 0.482 56 c N 0.299 118.872 118.600 -0.046 0.000 3.188 56 c HA 0.165 4.737 4.570 0.003 0.000 0.315 56 c C 0.967 175.003 174.090 -0.090 0.000 1.285 56 c CA -0.705 55.609 56.329 -0.025 0.000 1.729 56 c CB 0.582 43.112 42.510 0.033 0.000 2.257 56 c HN 0.137 nan 8.230 nan 0.000 0.645 57 E N 2.144 122.226 120.200 -0.196 0.000 1.996 57 E HA 0.127 4.478 4.350 0.003 0.000 0.280 57 E C 0.651 177.247 176.600 -0.007 0.000 1.092 57 E CA -0.079 56.250 56.400 -0.118 0.000 0.862 57 E CB 0.327 29.987 29.700 -0.067 0.000 1.066 57 E HN 0.342 nan 8.360 nan 0.000 0.396 58 R N 2.923 123.421 120.500 -0.003 0.000 2.148 58 R HA -0.051 4.291 4.340 0.003 0.000 0.227 58 R C 1.492 177.695 176.300 -0.162 0.000 1.103 58 R CA 0.796 56.858 56.100 -0.064 0.000 0.983 58 R CB -0.145 30.132 30.300 -0.039 0.000 0.874 58 R HN 0.431 nan 8.270 nan 0.000 0.451 59 R N 0.145 120.553 120.500 -0.152 0.000 2.299 59 R HA 0.135 4.477 4.340 0.003 0.000 0.197 59 R C 0.515 176.759 176.300 -0.093 0.000 0.971 59 R CA 0.103 56.089 56.100 -0.190 0.000 1.030 59 R CB 0.306 30.393 30.300 -0.355 0.000 0.932 59 R HN -0.008 nan 8.270 nan 0.000 0.477 60 S N -0.925 114.659 115.700 -0.194 0.000 2.745 60 S HA 0.297 4.769 4.470 0.003 0.000 0.292 60 S C -0.337 173.928 174.600 -0.558 0.000 1.127 60 S CA -0.494 57.471 58.200 -0.391 0.000 1.007 60 S CB 0.552 63.086 63.200 -1.111 0.000 1.165 60 S HN 0.142 nan 8.310 nan 0.000 0.544 61 Y N 0.849 121.013 120.300 -0.227 0.000 2.713 61 Y HA 0.391 4.942 4.550 0.003 0.000 0.269 61 Y C 1.316 177.271 175.900 0.092 0.000 1.106 61 Y CA 0.143 58.221 58.100 -0.036 0.000 1.174 61 Y CB 0.046 38.473 38.460 -0.054 0.000 1.186 61 Y HN 1.014 nan 8.280 nan 0.000 0.555 62 G N 0.304 109.309 108.800 0.342 0.000 2.591 62 G HA2 -0.382 3.580 3.960 0.003 0.000 0.298 62 G HA3 -0.382 3.580 3.960 0.003 0.000 0.298 62 G C 1.127 176.298 174.900 0.451 0.000 1.195 62 G CA 0.379 45.724 45.100 0.408 0.000 0.989 62 G HN 0.364 nan 8.290 nan 0.000 0.551 63 c N 1.624 120.392 118.600 0.279 0.000 2.539 63 c HA 0.243 4.815 4.570 0.003 0.000 0.271 63 c C 2.249 176.464 174.090 0.208 0.000 1.412 63 c CA 0.898 57.371 56.329 0.239 0.000 1.729 63 c CB -1.246 41.354 42.510 0.149 0.000 1.739 63 c HN 0.499 nan 8.230 nan 0.000 0.570 64 R N 0.966 121.587 120.500 0.202 0.000 2.515 64 R HA 0.383 4.725 4.340 0.003 0.000 0.294 64 R C 0.839 177.178 176.300 0.066 0.000 1.021 64 R CA 0.474 56.641 56.100 0.112 0.000 1.081 64 R CB -0.016 30.327 30.300 0.070 0.000 1.263 64 R HN 0.491 nan 8.270 nan 0.000 0.557 65 G N -0.605 108.281 108.800 0.143 0.000 2.619 65 G HA2 0.124 4.086 3.960 0.003 0.000 0.686 65 G HA3 0.124 4.086 3.960 0.003 0.000 0.686 65 G C -0.408 174.159 174.900 -0.555 0.000 1.256 65 G CA -0.788 44.279 45.100 -0.054 0.000 0.826 65 G HN 0.448 nan 8.290 nan 0.000 0.619 66 G N -1.586 106.534 108.800 -1.133 0.000 2.490 66 G HA2 0.751 4.713 3.960 0.003 0.000 0.308 66 G HA3 0.751 4.713 3.960 0.003 0.000 0.308 66 G C -1.795 172.236 174.900 -1.449 0.000 1.286 66 G CA -0.448 43.493 45.100 -1.931 0.000 0.825 66 G HN 1.203 nan 8.290 nan 0.000 0.479 67 F N 0.430 120.014 119.950 -0.609 0.000 2.500 67 F HA 0.452 4.980 4.527 0.003 0.000 0.349 67 F C -1.791 173.952 175.800 -0.096 0.000 1.127 67 F CA -1.878 55.925 58.000 -0.328 0.000 0.998 67 F CB 2.630 41.283 39.000 -0.579 0.000 1.237 67 F HN 0.159 nan 8.300 nan 0.000 0.439 68 P HA -0.225 nan 4.420 nan 0.000 0.216 68 P C 2.045 179.412 177.300 0.112 0.000 1.150 68 P CA 1.040 64.243 63.100 0.171 0.000 0.843 68 P CB 0.368 32.126 31.700 0.097 0.000 0.787 69 L N -1.591 119.637 121.223 0.008 0.000 2.013 69 L HA -0.221 4.121 4.340 0.003 0.000 0.212 69 L C 2.138 179.094 176.870 0.143 0.000 1.073 69 L CA 2.074 56.907 54.840 -0.012 0.000 0.753 69 L CB -1.393 40.578 42.059 -0.146 0.000 0.890 69 L HN -0.034 nan 8.230 nan 0.000 0.432 70 Y N -0.281 120.084 120.300 0.109 0.000 2.314 70 Y HA 0.040 4.592 4.550 0.004 0.000 0.293 70 Y C 2.578 178.578 175.900 0.167 0.000 1.129 70 Y CA 0.380 58.538 58.100 0.096 0.000 1.201 70 Y CB -1.604 36.892 38.460 0.059 0.000 0.999 70 Y HN 0.299 nan 8.280 nan 0.000 0.541 71 A N 0.411 123.460 122.820 0.381 0.000 1.883 71 A HA -0.159 4.163 4.320 0.003 0.000 0.217 71 A C 2.333 180.069 177.584 0.254 0.000 1.186 71 A CA 1.661 53.905 52.037 0.344 0.000 0.624 71 A CB -1.127 18.100 19.000 0.378 0.000 0.822 71 A HN 0.443 nan 8.150 nan 0.000 0.444 72 L N -1.054 120.281 121.223 0.186 0.000 2.093 72 L HA -0.233 4.109 4.340 0.003 0.000 0.208 72 L C 2.859 179.801 176.870 0.119 0.000 1.085 72 L CA 1.446 56.358 54.840 0.120 0.000 0.755 72 L CB -0.656 41.438 42.059 0.059 0.000 0.904 72 L HN 0.494 nan 8.230 nan 0.000 0.435 73 Q N -0.953 118.935 119.800 0.147 0.000 2.084 73 Q HA -0.255 4.086 4.340 0.003 0.000 0.202 73 Q C 2.114 178.185 176.000 0.119 0.000 0.978 73 Q CA 1.842 57.713 55.803 0.112 0.000 0.844 73 Q CB -0.302 28.511 28.738 0.125 0.000 0.898 73 Q HN 0.455 nan 8.270 nan 0.000 0.426 74 Y N 0.851 121.190 120.300 0.064 0.000 2.128 74 Y HA -0.270 4.282 4.550 0.003 0.000 0.284 74 Y C 2.023 177.940 175.900 0.030 0.000 1.154 74 Y CA 1.397 59.527 58.100 0.050 0.000 1.149 74 Y CB -0.166 38.344 38.460 0.083 0.000 0.976 74 Y HN -0.145 nan 8.280 nan 0.000 0.505 75 V N 0.316 120.356 119.914 0.211 0.000 2.407 75 V HA -0.293 3.828 4.120 0.003 0.000 0.248 75 V C 2.596 178.676 176.094 -0.023 0.000 1.055 75 V CA 1.687 64.041 62.300 0.090 0.000 1.049 75 V CB -1.490 30.397 31.823 0.107 0.000 0.662 75 V HN 0.572 nan 8.190 nan 0.000 0.455 76 A N -0.324 122.488 122.820 -0.012 0.000 2.066 76 A HA -0.178 4.144 4.320 0.003 0.000 0.218 76 A C 2.179 179.719 177.584 -0.073 0.000 1.157 76 A CA 1.773 53.790 52.037 -0.035 0.000 0.670 76 A CB -0.542 18.448 19.000 -0.017 0.000 0.804 76 A HN 0.633 nan 8.150 nan 0.000 0.453 77 N N -1.165 117.465 118.700 -0.117 0.000 2.428 77 N HA -0.028 4.714 4.740 0.003 0.000 0.181 77 N C 1.170 176.551 175.510 -0.215 0.000 1.028 77 N CA 1.190 54.151 53.050 -0.149 0.000 0.877 77 N CB 0.393 38.795 38.487 -0.141 0.000 1.064 77 N HN 0.339 nan 8.380 nan 0.000 0.434 78 S N -0.346 115.128 115.700 -0.376 0.000 2.505 78 S HA 0.330 4.802 4.470 0.003 0.000 0.216 78 S C 0.617 175.052 174.600 -0.274 0.000 1.018 78 S CA 0.258 58.214 58.200 -0.406 0.000 0.911 78 S CB 1.066 63.784 63.200 -0.804 0.000 0.818 78 S HN 0.724 nan 8.310 nan 0.000 0.497 79 G N 1.504 110.174 108.800 -0.217 0.000 2.796 79 G HA2 -0.185 3.776 3.960 0.003 0.000 0.226 79 G HA3 -0.185 3.776 3.960 0.003 0.000 0.226 79 G C -0.787 174.085 174.900 -0.046 0.000 1.381 79 G CA -0.156 44.872 45.100 -0.120 0.000 0.867 79 G HN 0.523 nan 8.290 nan 0.000 0.552 80 I N -0.651 119.890 120.570 -0.047 0.000 2.775 80 I HA 0.573 4.745 4.170 0.003 0.000 0.295 80 I C -0.064 176.019 176.117 -0.057 0.000 1.287 80 I CA -1.096 60.232 61.300 0.048 0.000 1.029 80 I CB 1.753 39.811 38.000 0.097 0.000 1.282 80 I HN 0.810 nan 8.210 nan 0.000 0.426 81 H N 5.003 124.148 119.070 0.125 0.000 2.509 81 H HA 0.499 5.056 4.556 0.003 0.000 0.359 81 H C -0.551 174.860 175.328 0.138 0.000 1.253 81 H CA -0.203 55.938 56.048 0.156 0.000 1.373 81 H CB 0.859 30.767 29.762 0.243 0.000 1.555 81 H HN 0.354 nan 8.280 nan 0.000 0.586 82 L N 1.412 122.827 121.223 0.319 0.000 2.439 82 L HA 0.128 4.470 4.340 0.003 0.000 0.269 82 L C 2.166 179.142 176.870 0.176 0.000 1.179 82 L CA -0.072 54.893 54.840 0.208 0.000 0.828 82 L CB 0.579 42.772 42.059 0.223 0.000 1.106 82 L HN 0.677 nan 8.230 nan 0.000 0.467 83 R N 1.910 122.454 120.500 0.073 0.000 2.103 83 R HA -0.227 4.115 4.340 0.003 0.000 0.242 83 R C 2.042 178.365 176.300 0.039 0.000 1.142 83 R CA 2.351 58.480 56.100 0.050 0.000 0.960 83 R CB -0.141 30.164 30.300 0.008 0.000 0.858 83 R HN 0.875 nan 8.270 nan 0.000 0.439 84 Q N -1.313 118.443 119.800 -0.074 0.000 2.364 84 Q HA -0.173 4.168 4.340 0.003 0.000 0.209 84 Q C 0.473 176.296 176.000 -0.296 0.000 0.977 84 Q CA 1.386 57.050 55.803 -0.231 0.000 0.885 84 Q CB -0.075 28.420 28.738 -0.404 0.000 0.941 84 Q HN 0.458 nan 8.270 nan 0.000 0.464 85 Y N -1.460 118.901 120.300 0.101 0.000 2.467 85 Y HA 0.236 4.787 4.550 0.003 0.000 0.250 85 Y C -0.368 175.596 175.900 0.107 0.000 1.155 85 Y CA -0.486 57.663 58.100 0.082 0.000 1.249 85 Y CB 0.785 39.297 38.460 0.087 0.000 1.146 85 Y HN 0.157 nan 8.280 nan 0.000 0.524 86 Y N 1.828 122.199 120.300 0.118 0.000 2.583 86 Y HA 0.349 4.901 4.550 0.003 0.000 0.303 86 Y C -3.081 172.849 175.900 0.050 0.000 1.108 86 Y CA -3.704 54.434 58.100 0.064 0.000 1.252 86 Y CB 0.601 39.095 38.460 0.057 0.000 1.114 86 Y HN -0.115 nan 8.280 nan 0.000 0.594 87 P HA 0.097 nan 4.420 nan 0.000 0.274 87 P C -0.732 176.695 177.300 0.212 0.000 1.246 87 P CA -0.144 63.068 63.100 0.188 0.000 0.795 87 P CB 1.328 33.101 31.700 0.121 0.000 1.006 88 Y N 1.364 121.692 120.300 0.047 0.000 2.377 88 Y HA 0.065 4.617 4.550 0.003 0.000 0.330 88 Y C 1.364 177.300 175.900 0.060 0.000 1.108 88 Y CA 0.475 58.596 58.100 0.036 0.000 1.308 88 Y CB 0.513 39.015 38.460 0.070 0.000 1.216 88 Y HN 0.329 nan 8.280 nan 0.000 0.518 89 E N 3.373 123.304 120.200 -0.448 0.000 2.413 89 E HA 0.156 4.508 4.350 0.003 0.000 0.203 89 E C 1.451 177.702 176.600 -0.582 0.000 0.957 89 E CA 0.706 56.887 56.400 -0.365 0.000 0.950 89 E CB 0.322 29.927 29.700 -0.159 0.000 0.957 89 E HN 1.013 nan 8.360 nan 0.000 0.497 90 G N 1.801 109.929 108.800 -1.120 0.000 2.147 90 G HA2 -0.256 3.706 3.960 0.003 0.000 0.244 90 G HA3 -0.256 3.706 3.960 0.003 0.000 0.244 90 G C 0.311 175.070 174.900 -0.236 0.000 1.005 90 G CA 0.611 45.294 45.100 -0.695 0.000 0.713 90 G HN 0.351 nan 8.290 nan 0.000 0.515 91 V N -3.873 115.924 119.914 -0.195 0.000 2.969 91 V HA 0.775 4.897 4.120 0.003 0.000 0.304 91 V C -0.216 175.862 176.094 -0.027 0.000 1.192 91 V CA -0.857 61.405 62.300 -0.064 0.000 0.962 91 V CB 1.785 33.579 31.823 -0.049 0.000 1.045 91 V HN 0.542 nan 8.190 nan 0.000 0.428 92 Q N 3.120 122.935 119.800 0.026 0.000 2.304 92 Q HA 0.528 4.870 4.340 0.003 0.000 0.260 92 Q C -0.359 175.666 176.000 0.042 0.000 0.965 92 Q CA -0.324 55.508 55.803 0.049 0.000 0.898 92 Q CB 0.880 29.668 28.738 0.083 0.000 1.196 92 Q HN 0.839 nan 8.270 nan 0.000 0.402 93 R N 2.290 122.821 120.500 0.053 0.000 3.018 93 R HA 0.314 4.656 4.340 0.003 0.000 0.243 93 R C -0.667 175.672 176.300 0.065 0.000 1.315 93 R CA -1.038 55.093 56.100 0.052 0.000 1.039 93 R CB 0.908 31.237 30.300 0.049 0.000 1.315 93 R HN 0.663 nan 8.270 nan 0.000 0.492 94 Q N 0.465 120.297 119.800 0.053 0.000 2.349 94 Q HA 0.007 4.348 4.340 0.003 0.000 0.287 94 Q C -0.121 175.933 176.000 0.089 0.000 1.044 94 Q CA 0.125 55.961 55.803 0.055 0.000 0.918 94 Q CB 0.689 29.447 28.738 0.034 0.000 1.242 94 Q HN 0.392 nan 8.270 nan 0.000 0.405 95 c N 3.496 122.155 118.600 0.098 0.000 2.590 95 c HA 0.024 4.595 4.570 0.003 0.000 0.411 95 c C 0.809 174.971 174.090 0.120 0.000 1.420 95 c CA 0.071 56.489 56.329 0.149 0.000 1.643 95 c CB -0.666 41.923 42.510 0.132 0.000 2.528 95 c HN 0.766 nan 8.230 nan 0.000 0.606 96 R N 4.239 124.828 120.500 0.149 0.000 2.629 96 R HA 0.152 4.494 4.340 0.003 0.000 0.386 96 R C 1.480 177.730 176.300 -0.083 0.000 1.071 96 R CA 0.455 56.515 56.100 -0.067 0.000 1.104 96 R CB -0.026 30.101 30.300 -0.290 0.000 1.370 96 R HN 0.857 nan 8.270 nan 0.000 0.574 97 A N 1.404 124.335 122.820 0.184 0.000 1.883 97 A HA -0.219 4.103 4.320 0.003 0.000 0.217 97 A C 2.139 179.741 177.584 0.029 0.000 1.186 97 A CA 2.338 54.502 52.037 0.212 0.000 0.624 97 A CB -0.335 18.886 19.000 0.368 0.000 0.822 97 A HN 0.384 nan 8.150 nan 0.000 0.444 98 S N -1.124 114.605 115.700 0.047 0.000 2.507 98 S HA -0.117 4.355 4.470 0.003 0.000 0.235 98 S C 1.499 176.074 174.600 -0.042 0.000 0.988 98 S CA 1.364 59.580 58.200 0.027 0.000 0.944 98 S CB -0.202 63.017 63.200 0.033 0.000 0.762 98 S HN 0.622 nan 8.310 nan 0.000 0.526 99 Q N 0.966 120.700 119.800 -0.110 0.000 2.352 99 Q HA 0.533 4.875 4.340 0.003 0.000 0.212 99 Q C 0.648 176.521 176.000 -0.211 0.000 0.888 99 Q CA 0.466 56.186 55.803 -0.138 0.000 0.934 99 Q CB 0.299 28.957 28.738 -0.133 0.000 1.093 99 Q HN 0.640 nan 8.270 nan 0.000 0.523 100 A N 1.359 123.973 122.820 -0.344 0.000 2.477 100 A HA 0.174 4.496 4.320 0.003 0.000 0.246 100 A C -0.106 177.313 177.584 -0.275 0.000 1.078 100 A CA -0.063 51.724 52.037 -0.418 0.000 0.770 100 A CB 0.247 18.799 19.000 -0.747 0.000 1.011 100 A HN 0.125 nan 8.150 nan 0.000 0.494 101 K N 1.090 121.356 120.400 -0.225 0.000 2.120 101 K HA 0.560 4.881 4.320 0.003 0.000 0.245 101 K C 0.790 177.129 176.600 -0.436 0.000 1.024 101 K CA 0.604 56.678 56.287 -0.354 0.000 0.906 101 K CB 0.503 32.667 32.500 -0.560 0.000 1.051 101 K HN 1.525 nan 8.250 nan 0.000 0.491 102 G N 0.769 109.279 108.800 -0.482 0.000 2.728 102 G HA2 -0.158 3.804 3.960 0.003 0.000 0.294 102 G HA3 -0.158 3.804 3.960 0.003 0.000 0.294 102 G C -2.607 172.295 174.900 0.004 0.000 1.342 102 G CA -0.932 43.973 45.100 -0.325 0.000 0.866 102 G HN 0.495 nan 8.290 nan 0.000 0.534 103 P HA 0.481 nan 4.420 nan 0.000 0.277 103 P C -0.646 176.643 177.300 -0.019 0.000 1.271 103 P CA -0.198 62.918 63.100 0.028 0.000 0.795 103 P CB 0.850 32.575 31.700 0.041 0.000 1.101 104 K N -0.193 120.149 120.400 -0.096 0.000 2.318 104 K HA 0.508 4.830 4.320 0.003 0.000 0.249 104 K C -0.962 175.583 176.600 -0.091 0.000 0.942 104 K CA -1.070 55.105 56.287 -0.187 0.000 0.808 104 K CB 2.265 34.589 32.500 -0.294 0.000 1.189 104 K HN 0.130 nan 8.250 nan 0.000 0.428 105 V N 2.754 122.624 119.914 -0.073 0.000 2.407 105 V HA 0.281 4.402 4.120 0.003 0.000 0.278 105 V C -0.158 175.907 176.094 -0.050 0.000 1.037 105 V CA -0.501 61.774 62.300 -0.041 0.000 0.900 105 V CB 1.260 33.072 31.823 -0.019 0.000 0.983 105 V HN 0.614 nan 8.190 nan 0.000 0.459 106 K N 3.009 123.383 120.400 -0.043 0.000 2.345 106 K HA 0.634 4.955 4.320 0.003 0.000 0.255 106 K C -0.106 176.477 176.600 -0.028 0.000 0.934 106 K CA -0.446 55.814 56.287 -0.045 0.000 0.801 106 K CB 1.943 34.410 32.500 -0.056 0.000 1.137 106 K HN 0.868 nan 8.250 nan 0.000 0.424 107 T N -0.764 113.777 114.554 -0.022 0.000 2.910 107 T HA 0.322 4.673 4.350 0.003 0.000 0.279 107 T C 0.320 175.011 174.700 -0.015 0.000 0.989 107 T CA -0.630 61.464 62.100 -0.011 0.000 0.968 107 T CB 1.040 69.909 68.868 0.001 0.000 1.135 107 T HN 0.462 nan 8.240 nan 0.000 0.562 108 D N -0.637 119.759 120.400 -0.007 0.000 2.417 108 D HA 0.341 4.983 4.640 0.003 0.000 0.207 108 D C 0.942 177.235 176.300 -0.012 0.000 1.075 108 D CA 0.402 54.396 54.000 -0.010 0.000 0.851 108 D CB 0.913 41.712 40.800 -0.002 0.000 0.976 108 D HN 0.868 nan 8.370 nan 0.000 0.505 109 G N -0.390 108.403 108.800 -0.012 0.000 2.341 109 G HA2 0.417 4.379 3.960 0.003 0.000 0.299 109 G HA3 0.417 4.379 3.960 0.003 0.000 0.299 109 G C -1.940 172.929 174.900 -0.050 0.000 1.274 109 G CA -0.469 44.615 45.100 -0.027 0.000 0.853 109 G HN -0.068 nan 8.290 nan 0.000 0.493 110 V N -0.239 119.615 119.914 -0.100 0.000 2.760 110 V HA 0.841 4.962 4.120 0.003 0.000 0.309 110 V C 0.553 176.437 176.094 -0.351 0.000 1.077 110 V CA 0.080 62.262 62.300 -0.196 0.000 0.910 110 V CB 1.678 33.426 31.823 -0.124 0.000 1.008 110 V HN 1.483 nan 8.190 nan 0.000 0.424 111 G N 2.280 110.597 108.800 -0.806 0.000 2.511 111 G HA2 0.779 4.740 3.960 0.003 0.000 0.318 111 G HA3 0.779 4.740 3.960 0.003 0.000 0.318 111 G C -1.209 173.074 174.900 -1.029 0.000 1.210 111 G CA -0.879 43.577 45.100 -1.073 0.000 0.969 111 G HN 0.703 nan 8.290 nan 0.000 0.484 112 R N 0.381 120.622 120.500 -0.431 0.000 2.561 112 R HA 0.553 4.895 4.340 0.003 0.000 0.297 112 R C -0.927 175.450 176.300 0.129 0.000 0.969 112 R CA -0.483 55.540 56.100 -0.128 0.000 0.879 112 R CB 1.779 32.032 30.300 -0.078 0.000 1.178 112 R HN 0.369 nan 8.270 nan 0.000 0.445 113 V N 6.257 126.308 119.914 0.228 0.000 2.555 113 V HA 0.301 4.423 4.120 0.003 0.000 0.286 113 V C -1.861 174.296 176.094 0.105 0.000 1.044 113 V CA -1.548 60.879 62.300 0.210 0.000 1.026 113 V CB 0.998 32.930 31.823 0.182 0.000 0.981 113 V HN 0.821 nan 8.190 nan 0.000 0.480 114 P HA 0.069 nan 4.420 nan 0.000 0.261 114 P C -0.065 177.260 177.300 0.041 0.000 1.183 114 P CA 0.043 63.172 63.100 0.049 0.000 0.761 114 P CB 0.258 31.981 31.700 0.039 0.000 0.785 115 R N 2.756 123.276 120.500 0.032 0.000 2.707 115 R HA 0.205 4.547 4.340 0.003 0.000 0.270 115 R C -0.086 176.227 176.300 0.022 0.000 1.083 115 R CA -0.498 55.619 56.100 0.028 0.000 1.182 115 R CB -0.147 30.167 30.300 0.023 0.000 1.084 115 R HN 0.280 nan 8.270 nan 0.000 0.528 116 N N -0.091 118.622 118.700 0.022 0.000 2.727 116 N HA -0.213 4.529 4.740 0.003 0.000 0.249 116 N C -1.456 174.061 175.510 0.013 0.000 1.048 116 N CA 1.397 54.458 53.050 0.017 0.000 0.714 116 N CB -1.202 37.294 38.487 0.015 0.000 0.959 116 N HN 0.762 nan 8.380 nan 0.000 0.544 117 N N 0.093 118.800 118.700 0.012 0.000 2.607 117 N HA 0.114 4.856 4.740 0.003 0.000 0.271 117 N C 0.614 176.121 175.510 -0.005 0.000 1.142 117 N CA -0.368 52.684 53.050 0.004 0.000 0.810 117 N CB 1.066 39.557 38.487 0.007 0.000 1.306 117 N HN 0.276 nan 8.380 nan 0.000 0.536 118 E N 1.770 121.962 120.200 -0.014 0.000 2.051 118 E HA -0.256 4.096 4.350 0.003 0.000 0.192 118 E C 0.922 177.485 176.600 -0.062 0.000 0.991 118 E CA 1.315 57.697 56.400 -0.030 0.000 0.799 118 E CB 0.348 30.030 29.700 -0.031 0.000 0.748 118 E HN 0.518 nan 8.360 nan 0.000 0.449 119 Q N 0.537 120.300 119.800 -0.062 0.000 2.124 119 Q HA -0.117 4.225 4.340 0.003 0.000 0.202 119 Q C 1.818 177.773 176.000 -0.075 0.000 0.977 119 Q CA 1.960 57.712 55.803 -0.085 0.000 0.850 119 Q CB -0.483 28.216 28.738 -0.064 0.000 0.901 119 Q HN 0.358 nan 8.270 nan 0.000 0.429 120 A N -0.040 122.756 122.820 -0.040 0.000 1.902 120 A HA -0.143 4.179 4.320 0.003 0.000 0.217 120 A C 1.987 179.557 177.584 -0.024 0.000 1.181 120 A CA 1.503 53.528 52.037 -0.020 0.000 0.623 120 A CB -0.808 18.197 19.000 0.007 0.000 0.818 120 A HN 0.466 nan 8.150 nan 0.000 0.443 121 L N -0.085 121.125 121.223 -0.023 0.000 2.027 121 L HA -0.101 4.240 4.340 0.003 0.000 0.206 121 L C 2.122 178.961 176.870 -0.051 0.000 1.074 121 L CA 1.582 56.416 54.840 -0.011 0.000 0.745 121 L CB -0.437 41.629 42.059 0.011 0.000 0.898 121 L HN 0.327 nan 8.230 nan 0.000 0.433 122 I N -0.305 120.180 120.570 -0.140 0.000 2.163 122 I HA -0.292 3.879 4.170 0.003 0.000 0.243 122 I C 2.547 178.536 176.117 -0.214 0.000 1.085 122 I CA 1.288 62.389 61.300 -0.331 0.000 1.347 122 I CB -1.441 36.230 38.000 -0.547 0.000 1.044 122 I HN 0.447 nan 8.210 nan 0.000 0.408 123 Q N 0.088 119.808 119.800 -0.133 0.000 2.135 123 Q HA -0.238 4.103 4.340 0.003 0.000 0.204 123 Q C 2.341 178.326 176.000 -0.026 0.000 0.981 123 Q CA 1.464 57.231 55.803 -0.059 0.000 0.856 123 Q CB -0.428 28.281 28.738 -0.049 0.000 0.902 123 Q HN 0.371 nan 8.270 nan 0.000 0.425 124 R N 1.065 121.530 120.500 -0.058 0.000 2.073 124 R HA -0.002 4.340 4.340 0.003 0.000 0.229 124 R C 2.112 178.391 176.300 -0.036 0.000 1.120 124 R CA 1.018 57.034 56.100 -0.140 0.000 0.967 124 R CB -0.600 29.556 30.300 -0.239 0.000 0.862 124 R HN 0.232 nan 8.270 nan 0.000 0.436 125 I N 0.714 121.339 120.570 0.092 0.000 2.361 125 I HA -0.217 3.955 4.170 0.003 0.000 0.251 125 I C 2.160 178.563 176.117 0.476 0.000 1.133 125 I CA 1.266 62.739 61.300 0.288 0.000 1.413 125 I CB -0.436 37.786 38.000 0.370 0.000 1.073 125 I HN 0.261 nan 8.210 nan 0.000 0.424 126 A N 0.673 123.734 122.820 0.400 0.000 2.076 126 A HA -0.146 4.175 4.320 0.003 0.000 0.220 126 A C 2.222 180.022 177.584 0.360 0.000 1.160 126 A CA 1.573 53.819 52.037 0.348 0.000 0.653 126 A CB -0.616 18.535 19.000 0.250 0.000 0.801 126 A HN 0.476 nan 8.150 nan 0.000 0.455 127 I N -1.514 119.226 120.570 0.284 0.000 2.927 127 I HA 0.046 4.218 4.170 0.003 0.000 0.268 127 I C 0.856 177.053 176.117 0.134 0.000 1.153 127 I CA 0.580 62.004 61.300 0.207 0.000 1.459 127 I CB 0.168 38.163 38.000 -0.007 0.000 1.149 127 I HN 0.606 nan 8.210 nan 0.000 0.443 128 Q N -0.286 119.501 119.800 -0.021 0.000 2.721 128 Q HA 0.384 4.726 4.340 0.003 0.000 0.282 128 Q C -3.032 172.732 176.000 -0.393 0.000 0.932 128 Q CA -1.775 53.694 55.803 -0.558 0.000 0.816 128 Q CB 1.291 29.786 28.738 -0.405 0.000 1.506 128 Q HN -0.267 nan 8.270 nan 0.000 0.399 129 P HA 0.132 nan 4.420 nan 0.000 0.268 129 P C -0.965 176.305 177.300 -0.050 0.000 1.208 129 P CA -0.102 62.895 63.100 -0.171 0.000 0.777 129 P CB 0.646 32.246 31.700 -0.166 0.000 0.875 130 V N 1.300 121.242 119.914 0.046 0.000 2.789 130 V HA 0.354 4.475 4.120 0.003 0.000 0.311 130 V C 0.076 176.226 176.094 0.092 0.000 1.073 130 V CA -0.647 61.712 62.300 0.098 0.000 0.921 130 V CB 2.035 33.923 31.823 0.108 0.000 1.009 130 V HN 0.446 nan 8.190 nan 0.000 0.426 131 S N 4.589 120.349 115.700 0.100 0.000 2.448 131 S HA 0.661 5.132 4.470 0.003 0.000 0.279 131 S C -0.340 174.295 174.600 0.059 0.000 1.195 131 S CA -0.413 57.823 58.200 0.060 0.000 1.051 131 S CB -0.330 62.900 63.200 0.051 0.000 0.948 131 S HN 0.631 nan 8.310 nan 0.000 0.493 132 I N 2.815 123.405 120.570 0.033 0.000 3.445 132 I HA 0.911 5.082 4.170 0.003 0.000 0.303 132 I C -0.818 175.294 176.117 -0.009 0.000 1.129 132 I CA -1.363 59.956 61.300 0.031 0.000 0.989 132 I CB 2.002 40.033 38.000 0.052 0.000 1.314 132 I HN 0.383 nan 8.210 nan 0.000 0.488 133 V N 0.648 120.560 119.914 -0.004 0.000 2.962 133 V HA 0.921 5.043 4.120 0.003 0.000 0.313 133 V C -0.405 175.675 176.094 -0.024 0.000 1.099 133 V CA -0.538 61.743 62.300 -0.032 0.000 0.971 133 V CB 1.139 32.949 31.823 -0.021 0.000 1.028 133 V HN 1.021 nan 8.190 nan 0.000 0.430 134 V N -0.165 119.713 119.914 -0.059 0.000 3.159 134 V HA 0.712 4.833 4.120 0.003 0.000 0.308 134 V C -0.543 175.463 176.094 -0.147 0.000 1.190 134 V CA -0.726 61.523 62.300 -0.084 0.000 1.037 134 V CB 1.877 33.631 31.823 -0.115 0.000 1.060 134 V HN 1.206 nan 8.190 nan 0.000 0.437 135 E N 1.372 121.480 120.200 -0.154 0.000 2.105 135 E HA 0.659 5.011 4.350 0.003 0.000 0.285 135 E C 0.517 176.862 176.600 -0.426 0.000 1.055 135 E CA 0.140 56.435 56.400 -0.175 0.000 0.843 135 E CB 1.342 31.008 29.700 -0.058 0.000 1.067 135 E HN 1.053 nan 8.360 nan 0.000 0.398 136 A N 4.769 127.282 122.820 -0.511 0.000 2.390 136 A HA 0.034 4.356 4.320 0.003 0.000 0.232 136 A C 1.501 178.978 177.584 -0.179 0.000 1.233 136 A CA -0.013 51.510 52.037 -0.856 0.000 0.907 136 A CB -0.022 18.407 19.000 -0.953 0.000 0.967 136 A HN 0.696 nan 8.150 nan 0.000 0.512 137 K N -0.367 119.987 120.400 -0.077 0.000 2.366 137 K HA 0.129 4.451 4.320 0.003 0.000 0.198 137 K C 1.007 177.657 176.600 0.083 0.000 1.044 137 K CA 0.673 56.971 56.287 0.018 0.000 0.973 137 K CB -0.401 32.100 32.500 0.002 0.000 0.767 137 K HN 0.207 nan 8.250 nan 0.000 0.475 138 G N 2.208 111.083 108.800 0.125 0.000 2.491 138 G HA2 -0.029 3.932 3.960 0.003 0.000 0.238 138 G HA3 -0.029 3.932 3.960 0.003 0.000 0.238 138 G C 0.779 175.823 174.900 0.240 0.000 1.277 138 G CA -0.633 44.578 45.100 0.185 0.000 0.851 138 G HN 0.295 nan 8.290 nan 0.000 0.573 139 R N 1.822 122.438 120.500 0.194 0.000 2.120 139 R HA -0.086 4.255 4.340 0.003 0.000 0.234 139 R C 2.197 178.656 176.300 0.263 0.000 1.123 139 R CA 1.713 57.928 56.100 0.190 0.000 0.975 139 R CB -1.531 28.846 30.300 0.129 0.000 0.866 139 R HN 0.496 nan 8.270 nan 0.000 0.446 140 A N 0.942 123.958 122.820 0.327 0.000 1.877 140 A HA -0.103 4.218 4.320 0.003 0.000 0.216 140 A C 2.135 180.004 177.584 0.475 0.000 1.186 140 A CA 1.250 53.552 52.037 0.441 0.000 0.620 140 A CB -0.793 18.522 19.000 0.525 0.000 0.822 140 A HN 0.322 nan 8.150 nan 0.000 0.443 141 F N 0.659 120.783 119.950 0.288 0.000 2.102 141 F HA -0.190 4.339 4.527 0.003 0.000 0.298 141 F C 2.578 178.610 175.800 0.386 0.000 1.105 141 F CA 2.199 60.206 58.000 0.012 0.000 1.239 141 F CB -0.404 38.612 39.000 0.026 0.000 0.991 141 F HN 0.305 nan 8.300 nan 0.000 0.474 142 Q N -0.252 119.932 119.800 0.641 0.000 2.135 142 Q HA -0.231 4.111 4.340 0.003 0.000 0.204 142 Q C 1.308 177.631 176.000 0.538 0.000 0.981 142 Q CA 1.919 58.068 55.803 0.576 0.000 0.856 142 Q CB -0.459 28.422 28.738 0.238 0.000 0.902 142 Q HN 0.591 nan 8.270 nan 0.000 0.425 143 N N -0.608 118.296 118.700 0.339 0.000 2.270 143 N HA -0.005 4.737 4.740 0.003 0.000 0.198 143 N C -0.564 174.980 175.510 0.056 0.000 1.117 143 N CA -0.364 52.798 53.050 0.187 0.000 0.845 143 N CB 0.245 38.811 38.487 0.132 0.000 0.980 143 N HN 0.169 nan 8.380 nan 0.000 0.486 144 Y N 2.000 122.216 120.300 -0.141 0.000 2.717 144 Y HA -0.103 4.448 4.550 0.001 0.000 0.330 144 Y C 1.038 176.560 175.900 -0.630 0.000 1.217 144 Y CA 0.593 58.425 58.100 -0.447 0.000 1.506 144 Y CB 0.399 38.357 38.460 -0.836 0.000 1.268 144 Y HN -0.060 nan 8.280 nan 0.000 0.561 145 R N 3.389 123.243 120.500 -1.077 0.000 2.310 145 R HA 0.387 4.729 4.340 0.003 0.000 0.199 145 R C 0.207 175.871 176.300 -1.059 0.000 0.891 145 R CA 0.316 55.887 56.100 -0.881 0.000 1.060 145 R CB 0.907 30.941 30.300 -0.444 0.000 1.188 145 R HN 0.883 nan 8.270 nan 0.000 0.607 146 G N -0.759 107.246 108.800 -1.325 0.000 2.328 146 G HA2 0.399 4.361 3.960 0.003 0.000 0.295 146 G HA3 0.399 4.361 3.960 0.003 0.000 0.295 146 G C -0.575 174.129 174.900 -0.327 0.000 1.413 146 G CA -0.233 44.408 45.100 -0.766 0.000 0.817 146 G HN 0.378 nan 8.290 nan 0.000 0.546 147 G N -1.257 107.497 108.800 -0.077 0.000 2.693 147 G HA2 0.031 3.992 3.960 0.003 0.000 0.226 147 G HA3 0.031 3.992 3.960 0.003 0.000 0.226 147 G C -0.066 174.937 174.900 0.172 0.000 1.354 147 G CA -0.154 44.963 45.100 0.028 0.000 0.873 147 G HN 1.315 nan 8.290 nan 0.000 0.562 148 I N 0.536 121.185 120.570 0.132 0.000 2.337 148 I HA 0.360 4.532 4.170 0.003 0.000 0.291 148 I C 0.178 176.429 176.117 0.224 0.000 1.046 148 I CA -0.291 61.104 61.300 0.159 0.000 1.324 148 I CB 0.822 38.891 38.000 0.116 0.000 1.409 148 I HN 0.414 nan 8.210 nan 0.000 0.494 149 F N 6.546 126.539 119.950 0.072 0.000 2.424 149 F HA 0.456 4.986 4.527 0.005 0.000 0.356 149 F C 0.755 176.588 175.800 0.055 0.000 1.110 149 F CA -0.245 57.782 58.000 0.044 0.000 1.161 149 F CB 1.388 40.284 39.000 -0.173 0.000 1.115 149 F HN 0.517 nan 8.300 nan 0.000 0.507 150 A N 3.877 126.404 122.820 -0.489 0.000 2.324 150 A HA 0.694 5.016 4.320 0.003 0.000 0.220 150 A C 0.785 178.068 177.584 -0.502 0.000 1.209 150 A CA 0.476 52.311 52.037 -0.336 0.000 0.918 150 A CB -0.535 18.365 19.000 -0.166 0.000 0.959 150 A HN 1.398 nan 8.150 nan 0.000 0.507 151 G N -0.503 107.613 108.800 -1.139 0.000 2.302 151 G HA2 0.285 4.247 3.960 0.003 0.000 0.276 151 G HA3 0.285 4.247 3.960 0.003 0.000 0.276 151 G C -3.284 171.348 174.900 -0.447 0.000 1.316 151 G CA -0.405 44.306 45.100 -0.649 0.000 0.988 151 G HN 0.102 nan 8.290 nan 0.000 0.479 152 P HA 0.551 nan 4.420 nan 0.000 0.271 152 P C -0.012 177.376 177.300 0.147 0.000 1.216 152 P CA -0.006 63.103 63.100 0.015 0.000 0.771 152 P CB 0.684 32.415 31.700 0.052 0.000 0.864 153 c N 0.396 119.078 118.600 0.137 0.000 3.171 153 c HA 0.846 5.418 4.570 0.003 0.000 0.336 153 c C 0.496 174.656 174.090 0.117 0.000 1.198 153 c CA -0.541 55.910 56.329 0.203 0.000 1.319 153 c CB 1.519 44.250 42.510 0.369 0.000 1.682 153 c HN 0.672 nan 8.230 nan 0.000 0.497 154 G N 0.870 109.724 108.800 0.091 0.000 2.543 154 G HA2 0.627 4.589 3.960 0.003 0.000 0.267 154 G HA3 0.627 4.589 3.960 0.003 0.000 0.267 154 G C 0.576 175.506 174.900 0.049 0.000 1.406 154 G CA 0.323 45.458 45.100 0.058 0.000 1.048 154 G HN 1.636 nan 8.290 nan 0.000 0.548 155 T N -3.272 111.301 114.554 0.033 0.000 3.200 155 T HA 0.277 4.629 4.350 0.003 0.000 0.284 155 T C 0.897 175.605 174.700 0.014 0.000 1.009 155 T CA 0.349 62.465 62.100 0.026 0.000 0.907 155 T CB 0.347 69.231 68.868 0.026 0.000 1.120 155 T HN 0.420 nan 8.240 nan 0.000 0.534 156 S N 3.366 119.073 115.700 0.010 0.000 3.900 156 S HA 0.321 4.793 4.470 0.003 0.000 0.248 156 S C 0.742 175.337 174.600 -0.010 0.000 1.310 156 S CA -1.004 57.197 58.200 0.003 0.000 0.915 156 S CB -1.686 61.517 63.200 0.005 0.000 1.588 156 S HN 0.610 nan 8.310 nan 0.000 0.472 157 I N 1.528 122.092 120.570 -0.010 0.000 2.775 157 I HA 0.260 4.432 4.170 0.003 0.000 0.290 157 I C 0.358 176.462 176.117 -0.022 0.000 1.203 157 I CA 0.133 61.420 61.300 -0.022 0.000 1.433 157 I CB 0.511 38.502 38.000 -0.014 0.000 1.354 157 I HN 0.439 nan 8.210 nan 0.000 0.579 158 D N 1.988 122.373 120.400 -0.025 0.000 2.523 158 D HA 0.128 4.770 4.640 0.003 0.000 0.269 158 D C -0.246 176.089 176.300 0.059 0.000 1.374 158 D CA -0.158 53.841 54.000 -0.002 0.000 0.820 158 D CB -0.238 40.557 40.800 -0.008 0.000 1.211 158 D HN 0.806 nan 8.370 nan 0.000 0.502 159 H N 0.518 119.522 119.070 -0.110 0.000 3.083 159 H HA 0.698 5.255 4.556 0.002 0.000 0.339 159 H C -1.484 173.769 175.328 -0.124 0.000 1.020 159 H CA -0.477 55.496 56.048 -0.126 0.000 1.360 159 H CB 1.584 31.206 29.762 -0.234 0.000 1.811 159 H HN 0.167 nan 8.280 nan 0.000 0.493 160 A N 4.121 126.707 122.820 -0.390 0.000 2.331 160 A HA 0.676 4.998 4.320 0.003 0.000 0.283 160 A C -0.392 176.912 177.584 -0.467 0.000 1.142 160 A CA 0.230 52.094 52.037 -0.287 0.000 0.812 160 A CB 0.096 19.034 19.000 -0.104 0.000 1.074 160 A HN 0.867 nan 8.150 nan 0.000 0.497 161 V N -1.710 118.041 119.914 -0.271 0.000 3.181 161 V HA 0.951 5.072 4.120 0.003 0.000 0.308 161 V C -0.172 175.873 176.094 -0.082 0.000 1.214 161 V CA -0.556 61.609 62.300 -0.225 0.000 1.053 161 V CB 1.364 33.071 31.823 -0.193 0.000 1.069 161 V HN 1.749 nan 8.190 nan 0.000 0.441 162 A N 0.987 123.782 122.820 -0.041 0.000 2.287 162 A HA 0.941 5.262 4.320 0.003 0.000 0.317 162 A C 0.178 177.814 177.584 0.087 0.000 1.220 162 A CA -0.182 51.870 52.037 0.025 0.000 0.835 162 A CB 0.899 19.914 19.000 0.025 0.000 1.180 162 A HN 2.270 nan 8.150 nan 0.000 0.500 163 A N 2.038 124.926 122.820 0.113 0.000 2.354 163 A HA 0.488 4.809 4.320 0.003 0.000 0.281 163 A C 0.803 178.516 177.584 0.215 0.000 1.174 163 A CA 0.271 52.411 52.037 0.171 0.000 0.828 163 A CB -0.123 18.976 19.000 0.164 0.000 1.099 163 A HN 1.949 nan 8.150 nan 0.000 0.516 164 V N 0.569 120.650 119.914 0.278 0.000 3.380 164 V HA 0.667 4.789 4.120 0.003 0.000 0.307 164 V C 0.535 176.855 176.094 0.378 0.000 1.434 164 V CA 0.526 63.041 62.300 0.358 0.000 1.075 164 V CB -0.574 31.457 31.823 0.346 0.000 0.954 164 V HN 1.503 nan 8.190 nan 0.000 0.444 165 G N 0.002 108.972 108.800 0.284 0.000 2.342 165 G HA2 0.598 4.560 3.960 0.003 0.000 0.297 165 G HA3 0.598 4.560 3.960 0.003 0.000 0.297 165 G C -1.656 173.351 174.900 0.179 0.000 1.313 165 G CA -0.078 45.090 45.100 0.114 0.000 0.830 165 G HN 1.020 nan 8.290 nan 0.000 0.506 166 Y N -2.560 117.733 120.300 -0.011 0.000 2.713 166 Y HA 0.870 5.420 4.550 0.001 0.000 0.335 166 Y C 0.081 175.643 175.900 -0.563 0.000 1.222 166 Y CA -0.842 57.113 58.100 -0.242 0.000 1.061 166 Y CB 1.014 39.368 38.460 -0.176 0.000 1.314 166 Y HN 1.484 nan 8.280 nan 0.000 0.453 167 G N 0.272 108.516 108.800 -0.926 0.000 2.788 167 G HA2 0.257 4.219 3.960 0.003 0.000 0.293 167 G HA3 0.257 4.219 3.960 0.003 0.000 0.293 167 G C -0.719 173.963 174.900 -0.364 0.000 1.392 167 G CA -1.017 43.666 45.100 -0.696 0.000 0.810 167 G HN 0.570 nan 8.290 nan 0.000 0.508 168 N N -0.253 118.362 118.700 -0.141 0.000 2.094 168 N HA -0.121 4.621 4.740 0.003 0.000 0.191 168 N C 0.875 176.357 175.510 -0.046 0.000 1.023 168 N CA 1.642 54.661 53.050 -0.052 0.000 0.857 168 N CB 0.171 38.657 38.487 -0.002 0.000 1.013 168 N HN 0.556 nan 8.380 nan 0.000 0.426 169 D N -1.157 119.245 120.400 0.002 0.000 2.402 169 D HA 0.056 4.698 4.640 0.003 0.000 0.216 169 D C -0.870 175.539 176.300 0.181 0.000 1.128 169 D CA -0.287 53.769 54.000 0.092 0.000 0.833 169 D CB 0.151 41.038 40.800 0.145 0.000 0.971 169 D HN 0.301 nan 8.370 nan 0.000 0.503 170 Y N -2.131 118.225 120.300 0.092 0.000 2.624 170 Y HA 0.528 5.077 4.550 -0.000 0.000 0.334 170 Y C -1.480 174.505 175.900 0.141 0.000 1.155 170 Y CA -1.537 56.626 58.100 0.104 0.000 1.046 170 Y CB 0.694 39.212 38.460 0.097 0.000 1.316 170 Y HN -0.286 nan 8.280 nan 0.000 0.457 171 I N 3.232 123.994 120.570 0.320 0.000 2.404 171 I HA 0.372 4.544 4.170 0.003 0.000 0.293 171 I C -1.138 175.225 176.117 0.409 0.000 0.992 171 I CA -0.996 60.483 61.300 0.298 0.000 1.149 171 I CB 1.831 39.950 38.000 0.199 0.000 1.315 171 I HN 0.602 nan 8.210 nan 0.000 0.446 172 L N 8.355 129.829 121.223 0.418 0.000 2.275 172 L HA 0.607 4.948 4.340 0.003 0.000 0.288 172 L C -0.861 176.194 176.870 0.308 0.000 1.046 172 L CA 0.157 55.213 54.840 0.359 0.000 0.805 172 L CB 0.715 42.975 42.059 0.335 0.000 1.193 172 L HN 0.408 nan 8.230 nan 0.000 0.426 173 I N 4.832 125.587 120.570 0.307 0.000 2.533 173 I HA 0.360 4.532 4.170 0.003 0.000 0.290 173 I C -0.500 175.752 176.117 0.224 0.000 1.056 173 I CA -0.770 60.675 61.300 0.242 0.000 1.057 173 I CB 1.899 39.996 38.000 0.161 0.000 1.240 173 I HN 0.529 nan 8.210 nan 0.000 0.423 174 K N 5.010 125.463 120.400 0.088 0.000 2.285 174 K HA 0.259 4.580 4.320 0.003 0.000 0.286 174 K C -0.504 175.951 176.600 -0.242 0.000 1.072 174 K CA -0.336 55.779 56.287 -0.288 0.000 0.913 174 K CB 0.574 32.998 32.500 -0.127 0.000 1.067 174 K HN 0.481 nan 8.250 nan 0.000 0.479 175 N N 0.884 119.404 118.700 -0.300 0.000 2.476 175 N HA 0.153 4.895 4.740 0.003 0.000 0.276 175 N C -0.496 174.798 175.510 -0.360 0.000 1.204 175 N CA -0.478 52.355 53.050 -0.362 0.000 0.974 175 N CB 1.430 39.597 38.487 -0.533 0.000 1.204 175 N HN 0.502 nan 8.380 nan 0.000 0.543 176 S N -0.034 115.401 115.700 -0.441 0.000 2.581 176 S HA 0.254 4.725 4.470 0.003 0.000 0.245 176 S C -0.390 174.091 174.600 -0.199 0.000 1.115 176 S CA -0.652 57.299 58.200 -0.414 0.000 1.093 176 S CB -0.497 62.319 63.200 -0.639 0.000 0.853 176 S HN 0.531 nan 8.310 nan 0.000 0.479 177 W N 2.281 123.393 121.300 -0.314 0.000 2.862 177 W HA 0.598 5.260 4.660 0.003 0.000 0.426 177 W C 1.112 177.560 176.519 -0.118 0.000 0.950 177 W CA -0.593 56.584 57.345 -0.280 0.000 2.150 177 W CB -0.476 28.695 29.460 -0.482 0.000 1.161 177 W HN 0.706 nan 8.180 nan 0.000 0.696 178 G N 0.566 109.413 108.800 0.080 0.000 2.829 178 G HA2 -0.285 3.677 3.960 0.003 0.000 0.628 178 G HA3 -0.285 3.677 3.960 0.003 0.000 0.628 178 G C 0.852 175.834 174.900 0.135 0.000 1.412 178 G CA 0.011 45.158 45.100 0.078 0.000 0.864 178 G HN 0.193 nan 8.290 nan 0.000 0.544 179 T N -2.336 112.283 114.554 0.107 0.000 3.085 179 T HA 0.265 4.617 4.350 0.003 0.000 0.263 179 T C 2.333 177.111 174.700 0.130 0.000 1.127 179 T CA 1.550 63.723 62.100 0.122 0.000 1.103 179 T CB 0.122 69.045 68.868 0.092 0.000 0.921 179 T HN 1.854 nan 8.240 nan 0.000 0.510 180 G N -0.099 108.782 108.800 0.135 0.000 2.744 180 G HA2 0.129 4.090 3.960 0.003 0.000 0.211 180 G HA3 0.129 4.090 3.960 0.003 0.000 0.211 180 G C 0.012 175.015 174.900 0.172 0.000 1.143 180 G CA -0.551 44.619 45.100 0.116 0.000 0.788 180 G HN 0.649 nan 8.290 nan 0.000 0.534 181 W N 0.795 122.128 121.300 0.055 0.000 2.496 181 W HA 0.512 5.174 4.660 0.004 0.000 0.327 181 W C 0.931 177.492 176.519 0.071 0.000 1.086 181 W CA 0.326 57.723 57.345 0.087 0.000 1.222 181 W CB 1.188 30.777 29.460 0.215 0.000 1.304 181 W HN 0.496 nan 8.180 nan 0.000 0.547 182 G N 3.468 111.775 108.800 -0.821 0.000 2.582 182 G HA2 -0.327 3.635 3.960 0.003 0.000 0.288 182 G HA3 -0.327 3.635 3.960 0.003 0.000 0.288 182 G C -0.343 174.352 174.900 -0.342 0.000 1.247 182 G CA 0.178 44.769 45.100 -0.850 0.000 0.972 182 G HN 0.691 nan 8.290 nan 0.000 0.557 183 E N 1.855 121.987 120.200 -0.114 0.000 1.932 183 E HA 0.430 4.782 4.350 0.003 0.000 0.259 183 E C 1.059 177.743 176.600 0.140 0.000 1.099 183 E CA 0.370 56.762 56.400 -0.014 0.000 0.970 183 E CB -0.076 29.638 29.700 0.024 0.000 1.143 183 E HN 1.879 nan 8.360 nan 0.000 0.441 184 G N 2.228 111.086 108.800 0.098 0.000 2.283 184 G HA2 -0.321 3.640 3.960 0.003 0.000 0.280 184 G HA3 -0.321 3.640 3.960 0.003 0.000 0.280 184 G C 0.890 175.938 174.900 0.246 0.000 1.029 184 G CA 0.464 45.664 45.100 0.167 0.000 0.840 184 G HN 0.957 nan 8.290 nan 0.000 0.505 185 G N -2.897 106.043 108.800 0.232 0.000 2.195 185 G HA2 -0.199 3.763 3.960 0.003 0.000 0.224 185 G HA3 -0.199 3.763 3.960 0.003 0.000 0.224 185 G C 0.288 175.250 174.900 0.104 0.000 0.990 185 G CA 0.558 45.784 45.100 0.209 0.000 0.639 185 G HN 1.171 nan 8.290 nan 0.000 0.514 186 Y N -0.183 120.247 120.300 0.217 0.000 2.453 186 Y HA 0.789 5.340 4.550 0.003 0.000 0.326 186 Y C 0.579 176.584 175.900 0.175 0.000 1.186 186 Y CA -0.745 57.467 58.100 0.187 0.000 1.200 186 Y CB 1.536 40.054 38.460 0.097 0.000 1.247 186 Y HN 0.266 nan 8.280 nan 0.000 0.482 187 I N 1.576 122.295 120.570 0.248 0.000 2.647 187 I HA 0.499 4.671 4.170 0.003 0.000 0.295 187 I C -1.205 174.918 176.117 0.009 0.000 1.078 187 I CA -0.952 60.300 61.300 -0.081 0.000 1.048 187 I CB 1.442 39.138 38.000 -0.507 0.000 1.239 187 I HN 0.586 nan 8.210 nan 0.000 0.421 188 R N 7.440 127.928 120.500 -0.019 0.000 2.207 188 R HA 0.590 4.932 4.340 0.003 0.000 0.334 188 R C -1.033 175.325 176.300 0.097 0.000 1.013 188 R CA -0.497 55.637 56.100 0.057 0.000 0.858 188 R CB 1.271 31.521 30.300 -0.083 0.000 1.094 188 R HN 0.541 nan 8.270 nan 0.000 0.457 189 I N 2.854 123.534 120.570 0.184 0.000 2.377 189 I HA 0.197 4.368 4.170 0.003 0.000 0.293 189 I C 0.510 176.759 176.117 0.220 0.000 0.987 189 I CA -0.764 60.667 61.300 0.217 0.000 1.185 189 I CB 1.627 39.763 38.000 0.227 0.000 1.341 189 I HN 0.364 nan 8.210 nan 0.000 0.455 190 K N 6.349 126.859 120.400 0.183 0.000 2.485 190 K HA 0.103 4.424 4.320 0.003 0.000 0.277 190 K C -0.074 176.595 176.600 0.116 0.000 0.990 190 K CA 0.107 56.480 56.287 0.143 0.000 0.994 190 K CB 0.626 33.177 32.500 0.084 0.000 0.906 190 K HN 0.563 nan 8.250 nan 0.000 0.488 191 R N 0.695 121.251 120.500 0.093 0.000 2.546 191 R HA 0.230 4.572 4.340 0.003 0.000 0.266 191 R C 0.407 176.727 176.300 0.033 0.000 1.086 191 R CA 0.385 56.514 56.100 0.048 0.000 1.160 191 R CB 0.831 31.138 30.300 0.011 0.000 1.138 191 R HN 0.942 nan 8.270 nan 0.000 0.567 192 G N 0.790 109.600 108.800 0.017 0.000 2.256 192 G HA2 -0.280 3.682 3.960 0.003 0.000 0.272 192 G HA3 -0.280 3.682 3.960 0.003 0.000 0.272 192 G C -0.000 174.909 174.900 0.015 0.000 1.076 192 G CA 0.486 45.592 45.100 0.011 0.000 0.882 192 G HN 0.530 nan 8.290 nan 0.000 0.497 193 S N -0.911 114.801 115.700 0.020 0.000 2.592 193 S HA 0.565 5.037 4.470 0.003 0.000 0.271 193 S C 1.913 176.521 174.600 0.014 0.000 1.326 193 S CA 0.841 59.053 58.200 0.019 0.000 1.024 193 S CB 1.080 64.297 63.200 0.029 0.000 0.921 193 S HN 1.397 nan 8.310 nan 0.000 0.527 194 G N 2.945 111.752 108.800 0.012 0.000 2.484 194 G HA2 -0.048 3.914 3.960 0.003 0.000 0.218 194 G HA3 -0.048 3.914 3.960 0.003 0.000 0.218 194 G C 0.398 175.305 174.900 0.012 0.000 1.130 194 G CA -0.043 45.063 45.100 0.010 0.000 0.784 194 G HN 0.708 nan 8.290 nan 0.000 0.543 195 N N 1.096 119.805 118.700 0.016 0.000 2.497 195 N HA 0.187 4.929 4.740 0.003 0.000 0.268 195 N C -1.740 173.781 175.510 0.018 0.000 1.171 195 N CA -1.552 51.509 53.050 0.018 0.000 0.948 195 N CB 1.528 40.030 38.487 0.025 0.000 1.069 195 N HN -0.065 nan 8.380 nan 0.000 0.460 196 P HA -0.119 nan 4.420 nan 0.000 0.218 196 P C 0.770 178.080 177.300 0.017 0.000 1.148 196 P CA 1.315 64.423 63.100 0.014 0.000 0.822 196 P CB 0.351 32.058 31.700 0.012 0.000 0.784 197 Q N -1.098 118.715 119.800 0.021 0.000 2.444 197 Q HA 0.233 4.574 4.340 0.003 0.000 0.206 197 Q C 0.804 176.823 176.000 0.033 0.000 0.948 197 Q CA 0.210 56.028 55.803 0.025 0.000 0.946 197 Q CB -0.169 28.584 28.738 0.025 0.000 1.027 197 Q HN 0.175 nan 8.270 nan 0.000 0.513 198 G N 0.723 109.542 108.800 0.033 0.000 2.829 198 G HA2 -0.215 3.746 3.960 0.003 0.000 0.628 198 G HA3 -0.215 3.746 3.960 0.003 0.000 0.628 198 G C -0.388 174.546 174.900 0.056 0.000 1.412 198 G CA -0.643 44.482 45.100 0.042 0.000 0.864 198 G HN 0.410 nan 8.290 nan 0.000 0.544 199 A N -0.777 122.086 122.820 0.071 0.000 2.548 199 A HA 0.487 4.809 4.320 0.003 0.000 0.247 199 A C 1.712 179.375 177.584 0.132 0.000 1.067 199 A CA 1.348 53.442 52.037 0.095 0.000 0.757 199 A CB -0.927 18.138 19.000 0.108 0.000 0.996 199 A HN 2.549 nan 8.150 nan 0.000 0.504 200 c N 0.702 119.384 118.600 0.135 0.000 4.326 200 c HA -0.153 4.419 4.570 0.003 0.000 0.284 200 c C 1.715 175.850 174.090 0.074 0.000 1.419 200 c CA 0.680 57.094 56.329 0.141 0.000 1.920 200 c CB -2.325 40.334 42.510 0.247 0.000 1.306 200 c HN 2.859 nan 8.230 nan 0.000 0.786 201 G N -1.201 107.637 108.800 0.063 0.000 2.147 201 G HA2 -0.189 3.773 3.960 0.003 0.000 0.244 201 G HA3 -0.189 3.773 3.960 0.003 0.000 0.244 201 G C 0.584 175.509 174.900 0.042 0.000 1.005 201 G CA 0.618 45.742 45.100 0.040 0.000 0.713 201 G HN 1.502 nan 8.290 nan 0.000 0.515 202 V N -0.034 119.918 119.914 0.063 0.000 2.688 202 V HA 0.012 4.134 4.120 0.003 0.000 0.256 202 V C 2.284 178.411 176.094 0.054 0.000 1.084 202 V CA 2.451 64.792 62.300 0.068 0.000 1.103 202 V CB -0.113 31.770 31.823 0.099 0.000 0.688 202 V HN 0.547 nan 8.190 nan 0.000 0.480 203 L N -0.788 120.463 121.223 0.046 0.000 2.628 203 L HA 0.127 4.469 4.340 0.003 0.000 0.229 203 L C 2.223 179.113 176.870 0.033 0.000 1.137 203 L CA 0.302 55.165 54.840 0.039 0.000 0.909 203 L CB -0.111 41.967 42.059 0.031 0.000 1.137 203 L HN 0.202 nan 8.230 nan 0.000 0.470 204 S N -0.272 115.446 115.700 0.030 0.000 2.368 204 S HA -0.102 4.370 4.470 0.003 0.000 0.224 204 S C 0.501 175.115 174.600 0.022 0.000 1.029 204 S CA 1.141 59.355 58.200 0.023 0.000 0.988 204 S CB -0.024 63.186 63.200 0.017 0.000 0.838 204 S HN 0.426 nan 8.310 nan 0.000 0.462 205 D N 0.229 120.645 120.400 0.025 0.000 2.312 205 D HA 0.287 4.929 4.640 0.003 0.000 0.229 205 D C -1.752 174.568 176.300 0.034 0.000 1.337 205 D CA -0.066 53.948 54.000 0.023 0.000 0.964 205 D CB 0.801 41.608 40.800 0.011 0.000 1.456 205 D HN -0.085 nan 8.370 nan 0.000 0.547 206 S N 1.450 117.181 115.700 0.053 0.000 2.519 206 S HA 0.779 5.251 4.470 0.003 0.000 0.309 206 S C -0.287 174.379 174.600 0.109 0.000 1.100 206 S CA -0.670 57.583 58.200 0.088 0.000 1.059 206 S CB 1.575 64.842 63.200 0.111 0.000 1.008 206 S HN 0.480 nan 8.310 nan 0.000 0.478 207 V N 0.579 120.556 119.914 0.106 0.000 3.040 207 V HA 0.996 5.117 4.120 0.003 0.000 0.312 207 V C -1.239 174.939 176.094 0.139 0.000 1.115 207 V CA -1.285 61.034 62.300 0.032 0.000 0.998 207 V CB 1.459 33.252 31.823 -0.051 0.000 1.042 207 V HN 0.840 nan 8.190 nan 0.000 0.433 208 F N -0.148 119.807 119.950 0.009 0.000 2.641 208 F HA 0.993 5.522 4.527 0.004 0.000 0.308 208 F C -3.174 172.625 175.800 -0.003 0.000 1.105 208 F CA -2.439 55.559 58.000 -0.003 0.000 0.964 208 F CB 1.666 40.658 39.000 -0.012 0.000 1.294 208 F HN 0.462 nan 8.300 nan 0.000 0.442 209 P HA 0.278 nan 4.420 nan 0.000 0.282 209 P C -0.797 176.592 177.300 0.148 0.000 1.249 209 P CA -0.145 62.996 63.100 0.069 0.000 0.806 209 P CB 1.727 33.458 31.700 0.053 0.000 0.984 210 T N -0.502 114.099 114.554 0.077 0.000 2.855 210 T HA 0.662 5.014 4.350 0.003 0.000 0.281 210 T C -0.645 174.083 174.700 0.047 0.000 1.007 210 T CA -0.808 61.354 62.100 0.103 0.000 1.009 210 T CB 1.754 70.680 68.868 0.096 0.000 0.983 210 T HN 0.484 nan 8.240 nan 0.000 0.455 211 K N 2.107 122.531 120.400 0.040 0.000 2.561 211 K HA 0.311 4.632 4.320 0.003 0.000 0.254 211 K C -1.318 175.291 176.600 0.015 0.000 0.942 211 K CA -0.709 55.588 56.287 0.017 0.000 0.818 211 K CB 1.455 33.958 32.500 0.005 0.000 1.306 211 K HN 0.651 nan 8.250 nan 0.000 0.435 212 N N 2.735 121.442 118.700 0.011 0.000 2.524 212 N HA 0.280 5.022 4.740 0.003 0.000 0.283 212 N C -0.067 175.448 175.510 0.008 0.000 1.142 212 N CA -0.304 52.753 53.050 0.012 0.000 0.984 212 N CB 1.117 39.611 38.487 0.011 0.000 1.155 212 N HN 0.479 nan 8.380 nan 0.000 0.467 213 R N 0.000 120.506 120.500 0.010 0.000 2.786 213 R HA 0.000 4.342 4.340 0.003 0.000 0.208 213 R CA 0.000 56.106 56.100 0.010 0.000 0.921 213 R CB 0.000 30.308 30.300 0.014 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535