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 1ztp_1_A DATA FIRST_RESID 17 DATA SEQUENCE EDGFTAEHLA AEAXAADXDP WLVFDARTTP ATELDAWLAK YPPSQVTRYG DATA SEQUENCE DPGSPNSEPV GWIAVYGQGY SPNSGDVQGL QAAWEALQTS GRPITPGTLR DATA SEQUENCE QLAITHHVLS GKWLXHLAPG FKLDHAWAGI ARAVVEGRLQ VAKVSPRAKE DATA SEQUENCE GGRQVICVYT DDFTDRLGVL EADSAIRAAG IKCLLTYKPD VYTYLGIYRA DATA SEQUENCE NRWHLCPTLY ESRFQXXXXX XGSRVLDRAN NVEL 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.678 176.600 0.130 0.000 1.382 17 E CA 0.000 56.507 56.400 0.178 0.000 0.976 17 E CB 0.000 29.867 29.700 0.278 0.000 0.812 18 D N -0.209 120.199 120.400 0.012 0.000 2.190 18 D HA -0.195 4.446 4.640 0.002 0.000 0.200 18 D C 1.872 178.049 176.300 -0.205 0.000 0.992 18 D CA 1.496 55.470 54.000 -0.043 0.000 0.854 18 D CB -0.256 40.523 40.800 -0.035 0.000 0.936 18 D HN 0.321 nan 8.370 nan 0.000 0.462 19 G N -0.985 107.562 108.800 -0.421 0.000 2.498 19 G HA2 -0.190 3.771 3.960 0.002 0.000 0.219 19 G HA3 -0.190 3.771 3.960 0.002 0.000 0.219 19 G C 0.840 175.367 174.900 -0.622 0.000 1.119 19 G CA 0.286 44.859 45.100 -0.878 0.000 0.766 19 G HN 0.300 nan 8.290 nan 0.000 0.552 20 F N 1.411 121.281 119.950 -0.134 0.000 2.727 20 F HA 0.199 4.727 4.527 0.002 0.000 0.302 20 F C 1.837 177.634 175.800 -0.006 0.000 1.097 20 F CA -0.002 57.971 58.000 -0.045 0.000 1.330 20 F CB -0.165 38.814 39.000 -0.035 0.000 1.084 20 F HN -0.042 nan 8.300 nan 0.000 0.578 21 T N -2.373 112.259 114.554 0.130 0.000 2.828 21 T HA 0.480 4.831 4.350 0.002 0.000 0.290 21 T C 1.560 176.330 174.700 0.116 0.000 1.019 21 T CA -0.163 62.006 62.100 0.115 0.000 1.031 21 T CB 1.572 70.495 68.868 0.091 0.000 1.001 21 T HN 0.093 nan 8.240 nan 0.000 0.531 22 A N 1.117 123.990 122.820 0.090 0.000 1.865 22 A HA -0.083 4.238 4.320 0.002 0.000 0.217 22 A C 2.207 179.835 177.584 0.073 0.000 1.191 22 A CA 1.843 53.925 52.037 0.074 0.000 0.623 22 A CB -1.170 17.862 19.000 0.054 0.000 0.826 22 A HN 0.929 nan 8.150 nan 0.000 0.444 23 E N -0.724 119.519 120.200 0.072 0.000 2.033 23 E HA -0.238 4.113 4.350 0.002 0.000 0.199 23 E C 2.060 178.702 176.600 0.069 0.000 1.011 23 E CA 1.639 58.076 56.400 0.061 0.000 0.815 23 E CB -0.559 29.177 29.700 0.061 0.000 0.755 23 E HN 0.774 nan 8.360 nan 0.000 0.451 24 H N 0.427 119.501 119.070 0.006 0.000 2.293 24 H HA -0.029 4.528 4.556 0.002 0.000 0.300 24 H C 2.124 177.446 175.328 -0.011 0.000 1.082 24 H CA 1.486 57.529 56.048 -0.007 0.000 1.308 24 H CB -0.387 29.362 29.762 -0.022 0.000 1.375 24 H HN 0.135 nan 8.280 nan 0.000 0.495 25 L N 0.368 121.713 121.223 0.202 0.000 2.191 25 L HA -0.170 4.171 4.340 0.002 0.000 0.212 25 L C 3.012 179.905 176.870 0.037 0.000 1.103 25 L CA 0.823 55.739 54.840 0.128 0.000 0.769 25 L CB -0.557 41.571 42.059 0.116 0.000 0.908 25 L HN 0.311 nan 8.230 nan 0.000 0.438 26 A N 0.237 123.071 122.820 0.024 0.000 1.845 26 A HA -0.220 4.101 4.320 0.002 0.000 0.215 26 A C 2.514 180.080 177.584 -0.031 0.000 1.195 26 A CA 1.843 53.882 52.037 0.003 0.000 0.616 26 A CB -0.844 18.161 19.000 0.009 0.000 0.832 26 A HN 0.393 nan 8.150 nan 0.000 0.443 27 A N -0.917 121.857 122.820 -0.075 0.000 2.024 27 A HA -0.139 4.182 4.320 0.002 0.000 0.220 27 A C 1.925 179.435 177.584 -0.124 0.000 1.164 27 A CA 2.188 54.161 52.037 -0.107 0.000 0.643 27 A CB -0.413 18.496 19.000 -0.152 0.000 0.806 27 A HN 0.524 nan 8.150 nan 0.000 0.451 28 E N -0.162 119.948 120.200 -0.150 0.000 2.216 28 E HA 0.215 4.566 4.350 0.002 0.000 0.192 28 E C 0.929 177.508 176.600 -0.036 0.000 0.988 28 E CA 0.809 57.139 56.400 -0.117 0.000 0.834 28 E CB -0.212 29.442 29.700 -0.078 0.000 0.772 28 E HN 0.580 nan 8.360 nan 0.000 0.479 32 A N -0.380 122.485 122.820 0.076 0.000 1.929 32 A HA 0.316 4.637 4.320 0.002 0.000 0.216 32 A C 0.879 178.510 177.584 0.078 0.000 1.176 32 A CA 2.412 54.490 52.037 0.068 0.000 0.628 32 A CB -0.325 18.713 19.000 0.064 0.000 0.816 32 A HN 0.927 nan 8.150 nan 0.000 0.444 36 P HA 0.178 nan 4.420 nan 0.000 0.269 36 P C -0.574 176.938 177.300 0.352 0.000 1.217 36 P CA -0.008 63.156 63.100 0.106 0.000 0.783 36 P CB 0.533 32.282 31.700 0.082 0.000 0.898 37 W N 0.410 121.749 121.300 0.063 0.000 2.706 37 W HA 0.480 5.141 4.660 0.001 0.000 0.346 37 W C -0.336 176.223 176.519 0.068 0.000 1.071 37 W CA -0.792 56.605 57.345 0.087 0.000 1.206 37 W CB 0.620 30.169 29.460 0.149 0.000 1.413 37 W HN 0.137 nan 8.180 nan 0.000 0.542 38 L N 2.681 124.073 121.223 0.281 0.000 2.264 38 L HA 0.552 4.893 4.340 0.002 0.000 0.289 38 L C -0.418 176.708 176.870 0.427 0.000 1.044 38 L CA -0.635 54.327 54.840 0.204 0.000 0.807 38 L CB 0.674 42.703 42.059 -0.050 0.000 1.192 38 L HN -0.016 nan 8.230 nan 0.000 0.425 39 V N 3.888 124.062 119.914 0.432 0.000 2.709 39 V HA 0.373 4.494 4.120 0.002 0.000 0.308 39 V C -0.984 175.070 176.094 -0.066 0.000 1.062 39 V CA -0.669 61.780 62.300 0.247 0.000 0.901 39 V CB 2.242 34.190 31.823 0.208 0.000 1.003 39 V HN 0.408 nan 8.190 nan 0.000 0.425 40 F N 3.416 122.983 119.950 -0.637 0.000 2.375 40 F HA 0.574 5.102 4.527 0.001 0.000 0.361 40 F C -0.199 175.378 175.800 -0.371 0.000 1.117 40 F CA -0.388 57.088 58.000 -0.875 0.000 1.037 40 F CB 1.140 39.213 39.000 -1.545 0.000 1.192 40 F HN 0.509 nan 8.300 nan 0.000 0.452 41 D N 4.722 124.838 120.400 -0.473 0.000 2.373 41 D HA 0.372 5.013 4.640 0.002 0.000 0.227 41 D C 0.634 176.795 176.300 -0.231 0.000 1.091 41 D CA 0.067 53.993 54.000 -0.124 0.000 0.840 41 D CB 1.931 42.718 40.800 -0.022 0.000 1.060 41 D HN 0.677 nan 8.370 nan 0.000 0.502 42 A N 4.509 127.337 122.820 0.014 0.000 1.968 42 A HA -0.098 4.222 4.320 0.002 0.000 0.217 42 A C 1.872 179.464 177.584 0.014 0.000 1.169 42 A CA 0.734 52.811 52.037 0.067 0.000 0.638 42 A CB -0.093 19.002 19.000 0.159 0.000 0.812 42 A HN 0.593 nan 8.150 nan 0.000 0.446 43 R N -1.083 119.433 120.500 0.027 0.000 2.341 43 R HA -0.022 4.319 4.340 0.002 0.000 0.213 43 R C 0.849 177.135 176.300 -0.023 0.000 1.082 43 R CA 1.412 57.521 56.100 0.014 0.000 1.017 43 R CB -0.146 30.172 30.300 0.029 0.000 0.860 43 R HN 0.449 nan 8.270 nan 0.000 0.473 44 T N -1.762 112.751 114.554 -0.067 0.000 3.074 44 T HA 0.078 4.429 4.350 0.002 0.000 0.258 44 T C -0.134 174.485 174.700 -0.135 0.000 0.891 44 T CA 0.173 62.220 62.100 -0.089 0.000 0.867 44 T CB 1.044 69.856 68.868 -0.093 0.000 1.261 44 T HN 0.012 nan 8.240 nan 0.000 0.537 45 T N 3.802 118.226 114.554 -0.216 0.000 2.841 45 T HA 0.558 4.909 4.350 0.002 0.000 0.283 45 T C -2.886 171.753 174.700 -0.100 0.000 1.000 45 T CA -1.344 60.596 62.100 -0.268 0.000 0.977 45 T CB 1.983 70.430 68.868 -0.702 0.000 0.979 45 T HN -0.107 nan 8.240 nan 0.000 0.446 46 P HA 0.246 nan 4.420 nan 0.000 0.268 46 P C 0.526 177.923 177.300 0.162 0.000 1.205 46 P CA -0.283 62.854 63.100 0.061 0.000 0.771 46 P CB 0.428 32.159 31.700 0.051 0.000 0.858 47 A N 3.032 125.934 122.820 0.137 0.000 2.032 47 A HA -0.199 4.122 4.320 0.002 0.000 0.221 47 A C 1.935 179.579 177.584 0.099 0.000 1.165 47 A CA 2.364 54.483 52.037 0.137 0.000 0.645 47 A CB -1.821 17.213 19.000 0.057 0.000 0.807 47 A HN 0.635 nan 8.150 nan 0.000 0.453 48 T N -2.587 112.021 114.554 0.089 0.000 3.007 48 T HA -0.069 4.282 4.350 0.002 0.000 0.270 48 T C 1.303 176.056 174.700 0.088 0.000 1.107 48 T CA 1.507 63.644 62.100 0.061 0.000 1.118 48 T CB -0.277 68.621 68.868 0.049 0.000 0.889 48 T HN 0.642 nan 8.240 nan 0.000 0.506 49 E N -0.074 120.230 120.200 0.174 0.000 2.478 49 E HA 0.200 4.551 4.350 0.002 0.000 0.194 49 E C 1.727 178.466 176.600 0.233 0.000 1.045 49 E CA -0.124 56.419 56.400 0.239 0.000 0.868 49 E CB -0.072 29.801 29.700 0.288 0.000 0.885 49 E HN 0.327 nan 8.360 nan 0.000 0.505 50 L N 1.539 122.740 121.223 -0.036 0.000 2.013 50 L HA -0.241 4.100 4.340 0.002 0.000 0.212 50 L C 1.133 177.953 176.870 -0.083 0.000 1.073 50 L CA 2.113 56.685 54.840 -0.447 0.000 0.753 50 L CB -0.212 41.455 42.059 -0.653 0.000 0.890 50 L HN -0.002 nan 8.230 nan 0.000 0.432 51 D N -0.375 120.002 120.400 -0.038 0.000 2.144 51 D HA -0.139 4.502 4.640 0.002 0.000 0.199 51 D C 2.189 178.515 176.300 0.044 0.000 0.984 51 D CA 1.332 55.326 54.000 -0.010 0.000 0.834 51 D CB -0.221 40.564 40.800 -0.025 0.000 0.955 51 D HN 0.522 nan 8.370 nan 0.000 0.465 52 A N -0.250 122.624 122.820 0.089 0.000 2.015 52 A HA -0.123 4.198 4.320 0.002 0.000 0.219 52 A C 1.890 179.547 177.584 0.121 0.000 1.163 52 A CA 0.850 52.939 52.037 0.086 0.000 0.646 52 A CB -0.921 18.139 19.000 0.100 0.000 0.806 52 A HN 0.457 nan 8.150 nan 0.000 0.448 53 W N 0.516 121.842 121.300 0.043 0.000 2.441 53 W HA -0.037 4.624 4.660 0.002 0.000 0.302 53 W C 1.711 178.294 176.519 0.106 0.000 1.191 53 W CA 1.576 59.005 57.345 0.141 0.000 1.327 53 W CB -0.272 29.371 29.460 0.304 0.000 1.128 53 W HN 0.219 nan 8.180 nan 0.000 0.522 54 L N 0.687 122.032 121.223 0.203 0.000 2.079 54 L HA -0.237 4.104 4.340 0.002 0.000 0.210 54 L C 2.606 179.434 176.870 -0.071 0.000 1.081 54 L CA 1.528 56.386 54.840 0.029 0.000 0.752 54 L CB -1.352 40.710 42.059 0.004 0.000 0.896 54 L HN 0.128 nan 8.230 nan 0.000 0.433 55 A N -0.229 122.548 122.820 -0.072 0.000 1.929 55 A HA -0.192 4.129 4.320 0.002 0.000 0.216 55 A C 2.396 179.872 177.584 -0.179 0.000 1.176 55 A CA 1.527 53.508 52.037 -0.093 0.000 0.628 55 A CB -0.287 18.678 19.000 -0.057 0.000 0.816 55 A HN 0.308 nan 8.150 nan 0.000 0.444 56 K N -1.992 118.221 120.400 -0.312 0.000 2.167 56 K HA -0.066 4.255 4.320 0.002 0.000 0.203 56 K C -0.382 175.810 176.600 -0.680 0.000 1.052 56 K CA 0.875 56.824 56.287 -0.564 0.000 0.956 56 K CB -0.040 31.966 32.500 -0.823 0.000 0.735 56 K HN 0.473 nan 8.250 nan 0.000 0.451 57 Y N 1.328 121.434 120.300 -0.324 0.000 2.525 57 Y HA 0.326 4.877 4.550 0.002 0.000 0.365 57 Y C -2.464 173.260 175.900 -0.294 0.000 0.929 57 Y CA -3.367 54.503 58.100 -0.383 0.000 1.196 57 Y CB 0.376 38.415 38.460 -0.701 0.000 1.232 57 Y HN 0.051 nan 8.280 nan 0.000 0.613 58 P HA 0.139 nan 4.420 nan 0.000 0.275 58 P C -2.146 175.102 177.300 -0.086 0.000 1.227 58 P CA -1.625 61.453 63.100 -0.038 0.000 0.781 58 P CB 1.684 33.365 31.700 -0.032 0.000 0.906 59 P HA -0.118 nan 4.420 nan 0.000 0.225 59 P C 1.121 178.337 177.300 -0.140 0.000 1.148 59 P CA 1.267 64.233 63.100 -0.224 0.000 0.779 59 P CB -0.326 31.165 31.700 -0.348 0.000 0.780 60 S N -1.912 113.736 115.700 -0.086 0.000 2.528 60 S HA 0.067 4.538 4.470 0.002 0.000 0.219 60 S C 1.855 176.427 174.600 -0.047 0.000 0.985 60 S CA 0.161 58.326 58.200 -0.059 0.000 0.914 60 S CB -0.422 62.760 63.200 -0.030 0.000 0.776 60 S HN 0.181 nan 8.310 nan 0.000 0.526 61 Q N 0.386 120.157 119.800 -0.049 0.000 2.423 61 Q HA 0.302 4.643 4.340 0.002 0.000 0.231 61 Q C -0.260 175.718 176.000 -0.035 0.000 0.894 61 Q CA 0.110 55.892 55.803 -0.034 0.000 0.938 61 Q CB 0.577 29.299 28.738 -0.027 0.000 1.079 61 Q HN 0.321 nan 8.270 nan 0.000 0.552 62 V N 2.858 122.740 119.914 -0.054 0.000 2.470 62 V HA 0.085 4.206 4.120 0.002 0.000 0.276 62 V C 0.300 176.340 176.094 -0.090 0.000 1.040 62 V CA 0.061 62.326 62.300 -0.058 0.000 1.008 62 V CB 0.816 32.589 31.823 -0.085 0.000 0.990 62 V HN 0.288 nan 8.190 nan 0.000 0.477 63 T N 2.541 117.053 114.554 -0.070 0.000 2.859 63 T HA 0.426 4.777 4.350 0.002 0.000 0.281 63 T C 0.888 175.501 174.700 -0.144 0.000 1.005 63 T CA -0.791 61.258 62.100 -0.085 0.000 1.025 63 T CB 1.799 70.652 68.868 -0.024 0.000 0.977 63 T HN 0.434 nan 8.240 nan 0.000 0.458 64 R N 0.973 121.330 120.500 -0.238 0.000 2.140 64 R HA -0.162 4.179 4.340 0.002 0.000 0.250 64 R C 0.628 176.596 176.300 -0.554 0.000 1.150 64 R CA 1.925 57.746 56.100 -0.464 0.000 0.966 64 R CB -0.987 28.945 30.300 -0.612 0.000 0.869 64 R HN 0.854 nan 8.270 nan 0.000 0.445 65 Y N -1.341 118.926 120.300 -0.056 0.000 2.507 65 Y HA 0.352 4.903 4.550 0.002 0.000 0.254 65 Y C 1.092 176.980 175.900 -0.021 0.000 1.171 65 Y CA -0.013 58.066 58.100 -0.035 0.000 1.238 65 Y CB 0.563 39.003 38.460 -0.033 0.000 1.148 65 Y HN 0.269 nan 8.280 nan 0.000 0.525 66 G N 1.186 110.023 108.800 0.063 0.000 2.295 66 G HA2 -0.269 3.692 3.960 0.002 0.000 0.287 66 G HA3 -0.269 3.692 3.960 0.002 0.000 0.287 66 G C -0.390 174.546 174.900 0.060 0.000 1.055 66 G CA 0.137 45.268 45.100 0.051 0.000 0.922 66 G HN 0.280 nan 8.290 nan 0.000 0.503 67 D N 0.456 120.894 120.400 0.063 0.000 2.449 67 D HA 0.215 4.856 4.640 0.002 0.000 0.236 67 D C -1.785 174.533 176.300 0.030 0.000 1.149 67 D CA -0.445 53.583 54.000 0.046 0.000 0.878 67 D CB 0.331 41.156 40.800 0.041 0.000 1.198 67 D HN 0.144 nan 8.370 nan 0.000 0.446 68 P HA 0.031 nan 4.420 nan 0.000 0.263 68 P C 0.894 178.202 177.300 0.013 0.000 1.175 68 P CA 0.916 64.026 63.100 0.017 0.000 0.761 68 P CB 0.460 32.167 31.700 0.012 0.000 0.794 69 G N 1.532 110.339 108.800 0.012 0.000 2.234 69 G HA2 -0.219 3.742 3.960 0.002 0.000 0.235 69 G HA3 -0.219 3.742 3.960 0.002 0.000 0.235 69 G C 0.355 175.260 174.900 0.008 0.000 0.997 69 G CA -0.001 45.104 45.100 0.008 0.000 0.623 69 G HN 0.582 nan 8.290 nan 0.000 0.514 70 S N 2.170 117.878 115.700 0.014 0.000 2.601 70 S HA 0.503 4.974 4.470 0.002 0.000 0.271 70 S C -0.505 174.113 174.600 0.029 0.000 1.305 70 S CA -0.413 57.797 58.200 0.016 0.000 1.022 70 S CB 1.714 64.924 63.200 0.017 0.000 0.940 70 S HN 0.251 nan 8.310 nan 0.000 0.525 71 P HA -0.079 nan 4.420 nan 0.000 0.219 71 P C -0.071 177.304 177.300 0.126 0.000 1.146 71 P CA 1.016 64.163 63.100 0.078 0.000 0.808 71 P CB -0.211 31.557 31.700 0.113 0.000 0.779 72 N N -0.397 118.359 118.700 0.093 0.000 2.362 72 N HA 0.136 4.877 4.740 0.002 0.000 0.298 72 N C 0.369 175.908 175.510 0.049 0.000 1.048 72 N CA -0.387 52.706 53.050 0.072 0.000 0.858 72 N CB 1.803 40.307 38.487 0.028 0.000 1.218 72 N HN -0.129 nan 8.380 nan 0.000 0.488 73 S N -0.143 115.587 115.700 0.051 0.000 2.524 73 S HA 0.116 4.587 4.470 0.002 0.000 0.215 73 S C 0.093 174.721 174.600 0.046 0.000 0.986 73 S CA -0.225 58.002 58.200 0.045 0.000 0.911 73 S CB 0.120 63.346 63.200 0.043 0.000 0.805 73 S HN 0.567 nan 8.310 nan 0.000 0.501 74 E N 2.526 122.752 120.200 0.043 0.000 2.191 74 E HA 0.464 4.814 4.350 0.002 0.000 0.274 74 E C -2.920 173.701 176.600 0.035 0.000 0.948 74 E CA -2.659 53.767 56.400 0.044 0.000 0.802 74 E CB 1.115 30.840 29.700 0.042 0.000 1.137 74 E HN 0.134 nan 8.360 nan 0.000 0.397 75 P HA 0.020 nan 4.420 nan 0.000 0.267 75 P C -0.709 176.578 177.300 -0.022 0.000 1.200 75 P CA 0.016 63.113 63.100 -0.005 0.000 0.772 75 P CB 0.563 32.284 31.700 0.036 0.000 0.855 76 V N 2.379 122.239 119.914 -0.090 0.000 2.623 76 V HA 0.382 4.503 4.120 0.002 0.000 0.304 76 V C 1.187 177.203 176.094 -0.129 0.000 1.054 76 V CA 0.028 62.304 62.300 -0.039 0.000 0.882 76 V CB 1.632 33.414 31.823 -0.068 0.000 1.002 76 V HN 0.755 nan 8.190 nan 0.000 0.424 77 G N 3.118 111.924 108.800 0.010 0.000 2.426 77 G HA2 0.026 3.987 3.960 0.002 0.000 0.214 77 G HA3 0.026 3.987 3.960 0.002 0.000 0.214 77 G C -0.024 174.478 174.900 -0.663 0.000 1.156 77 G CA 0.425 45.408 45.100 -0.195 0.000 0.802 77 G HN 0.535 nan 8.290 nan 0.000 0.534 78 W N -1.449 119.487 121.300 -0.607 0.000 3.118 78 W HA 0.649 5.310 4.660 0.002 0.000 0.328 78 W C -1.057 175.189 176.519 -0.455 0.000 1.239 78 W CA -1.023 55.888 57.345 -0.724 0.000 1.176 78 W CB 1.304 29.990 29.460 -1.289 0.000 1.433 78 W HN -0.235 nan 8.180 nan 0.000 0.562 79 I N 2.696 123.224 120.570 -0.070 0.000 2.377 79 I HA 0.734 4.905 4.170 0.002 0.000 0.293 79 I C 0.060 176.192 176.117 0.025 0.000 0.987 79 I CA -0.595 60.695 61.300 -0.018 0.000 1.185 79 I CB 1.191 39.059 38.000 -0.220 0.000 1.341 79 I HN 0.415 nan 8.210 nan 0.000 0.455 80 A N 5.633 128.571 122.820 0.197 0.000 2.498 80 A HA 0.895 5.216 4.320 0.002 0.000 0.298 80 A C -1.356 176.225 177.584 -0.005 0.000 1.075 80 A CA -0.555 51.481 52.037 -0.002 0.000 0.714 80 A CB 1.906 20.714 19.000 -0.320 0.000 1.299 80 A HN 0.385 nan 8.150 nan 0.000 0.407 81 V N 1.767 121.606 119.914 -0.126 0.000 2.577 81 V HA 0.458 4.579 4.120 0.002 0.000 0.303 81 V C -1.648 174.240 176.094 -0.343 0.000 1.042 81 V CA -0.433 61.741 62.300 -0.210 0.000 0.872 81 V CB 1.400 33.147 31.823 -0.127 0.000 0.998 81 V HN 0.745 nan 8.190 nan 0.000 0.423 82 Y N 2.447 122.714 120.300 -0.056 0.000 2.335 82 Y HA 0.723 5.274 4.550 0.002 0.000 0.338 82 Y C 0.865 176.754 175.900 -0.018 0.000 0.977 82 Y CA -0.695 57.323 58.100 -0.137 0.000 1.114 82 Y CB 1.836 40.228 38.460 -0.115 0.000 1.182 82 Y HN 0.734 nan 8.280 nan 0.000 0.463 83 G N 1.996 110.894 108.800 0.163 0.000 2.562 83 G HA2 0.310 4.271 3.960 0.002 0.000 0.275 83 G HA3 0.310 4.271 3.960 0.002 0.000 0.275 83 G C -0.702 174.296 174.900 0.163 0.000 1.196 83 G CA -0.888 44.293 45.100 0.135 0.000 0.908 83 G HN 0.609 nan 8.290 nan 0.000 0.524 84 Q N -0.695 119.173 119.800 0.112 0.000 2.364 84 Q HA 0.372 4.713 4.340 0.002 0.000 0.267 84 Q C 1.185 177.243 176.000 0.097 0.000 0.999 84 Q CA 0.840 56.698 55.803 0.091 0.000 0.886 84 Q CB 0.909 29.682 28.738 0.059 0.000 1.243 84 Q HN 1.158 nan 8.270 nan 0.000 0.415 85 G N 1.507 110.353 108.800 0.076 0.000 2.179 85 G HA2 -0.344 3.617 3.960 0.002 0.000 0.260 85 G HA3 -0.344 3.617 3.960 0.002 0.000 0.260 85 G C -0.386 174.563 174.900 0.082 0.000 0.977 85 G CA 0.287 45.422 45.100 0.058 0.000 0.641 85 G HN 0.685 nan 8.290 nan 0.000 0.533 86 Y N 2.651 122.953 120.300 0.004 0.000 2.442 86 Y HA 0.495 5.046 4.550 0.002 0.000 0.330 86 Y C 0.494 176.353 175.900 -0.068 0.000 1.129 86 Y CA -0.437 57.655 58.100 -0.014 0.000 1.365 86 Y CB 0.878 39.342 38.460 0.008 0.000 1.233 86 Y HN 0.660 nan 8.280 nan 0.000 0.529 87 S N 6.735 121.938 115.700 -0.827 0.000 2.564 87 S HA 0.644 5.115 4.470 0.002 0.000 0.274 87 S C -3.163 170.927 174.600 -0.851 0.000 1.124 87 S CA -1.680 56.069 58.200 -0.752 0.000 0.869 87 S CB 1.791 64.796 63.200 -0.324 0.000 1.105 87 S HN 0.589 nan 8.310 nan 0.000 0.472 88 P HA 0.384 nan 4.420 nan 0.000 0.271 88 P C -1.229 175.960 177.300 -0.185 0.000 1.220 88 P CA -0.071 62.828 63.100 -0.334 0.000 0.768 88 P CB 0.067 31.646 31.700 -0.202 0.000 0.848 89 N N 1.407 120.054 118.700 -0.090 0.000 2.571 89 N HA 0.210 4.951 4.740 0.002 0.000 0.286 89 N C -1.173 174.361 175.510 0.040 0.000 1.138 89 N CA -0.327 52.709 53.050 -0.024 0.000 0.859 89 N CB 1.192 39.670 38.487 -0.015 0.000 1.414 89 N HN 0.102 nan 8.380 nan 0.000 0.529 90 S N 0.369 116.094 115.700 0.041 0.000 2.672 90 S HA 0.671 5.142 4.470 0.002 0.000 0.276 90 S C 1.079 175.710 174.600 0.052 0.000 1.207 90 S CA -0.359 57.881 58.200 0.067 0.000 1.002 90 S CB 1.391 64.607 63.200 0.027 0.000 0.998 90 S HN 0.617 nan 8.310 nan 0.000 0.542 91 G N 0.347 109.192 108.800 0.077 0.000 3.152 91 G HA2 0.131 4.092 3.960 0.002 0.000 0.157 91 G HA3 0.131 4.092 3.960 0.002 0.000 0.157 91 G C -0.600 174.309 174.900 0.015 0.000 1.786 91 G CA 0.032 45.187 45.100 0.093 0.000 1.055 91 G HN 0.620 nan 8.290 nan 0.000 0.528 92 D N -0.142 120.277 120.400 0.032 0.000 2.505 92 D HA 0.352 4.993 4.640 0.002 0.000 0.242 92 D C 1.449 177.683 176.300 -0.110 0.000 1.136 92 D CA -0.449 53.541 54.000 -0.016 0.000 0.954 92 D CB 0.996 41.838 40.800 0.069 0.000 1.002 92 D HN -0.080 nan 8.370 nan 0.000 0.512 93 V N 3.083 122.881 119.914 -0.193 0.000 2.515 93 V HA -0.218 3.903 4.120 0.002 0.000 0.250 93 V C 2.468 178.407 176.094 -0.259 0.000 1.058 93 V CA 1.719 63.819 62.300 -0.334 0.000 1.064 93 V CB -0.442 31.055 31.823 -0.543 0.000 0.675 93 V HN 0.574 nan 8.190 nan 0.000 0.461 94 Q N 0.514 120.207 119.800 -0.178 0.000 2.020 94 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 94 Q C 2.292 178.192 176.000 -0.167 0.000 0.982 94 Q CA 2.288 58.012 55.803 -0.132 0.000 0.838 94 Q CB -0.620 28.069 28.738 -0.081 0.000 0.899 94 Q HN 0.574 nan 8.270 nan 0.000 0.423 95 G N 1.512 110.194 108.800 -0.197 0.000 2.476 95 G HA2 -0.319 3.642 3.960 0.002 0.000 0.218 95 G HA3 -0.319 3.642 3.960 0.002 0.000 0.218 95 G C 1.389 175.875 174.900 -0.689 0.000 1.164 95 G CA 1.050 45.981 45.100 -0.281 0.000 0.768 95 G HN 0.402 nan 8.290 nan 0.000 0.560 96 L N 0.129 120.782 121.223 -0.949 0.000 1.990 96 L HA -0.142 4.199 4.340 0.002 0.000 0.213 96 L C 2.996 179.728 176.870 -0.230 0.000 1.072 96 L CA 2.427 56.850 54.840 -0.695 0.000 0.755 96 L CB -0.485 41.357 42.059 -0.361 0.000 0.889 96 L HN 0.297 nan 8.230 nan 0.000 0.432 97 Q N -1.026 118.682 119.800 -0.153 0.000 2.124 97 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 97 Q C 2.230 178.261 176.000 0.051 0.000 0.977 97 Q CA 1.612 57.422 55.803 0.011 0.000 0.850 97 Q CB -0.313 28.425 28.738 -0.000 0.000 0.901 97 Q HN 0.724 nan 8.270 nan 0.000 0.429 98 A N 0.825 123.629 122.820 -0.027 0.000 1.858 98 A HA -0.180 4.141 4.320 0.002 0.000 0.216 98 A C 2.281 179.882 177.584 0.029 0.000 1.190 98 A CA 1.735 53.771 52.037 -0.002 0.000 0.617 98 A CB -1.107 17.882 19.000 -0.018 0.000 0.827 98 A HN 0.426 nan 8.150 nan 0.000 0.443 99 A N -1.477 121.362 122.820 0.031 0.000 1.940 99 A HA -0.208 4.113 4.320 0.002 0.000 0.219 99 A C 2.129 179.798 177.584 0.141 0.000 1.176 99 A CA 1.434 53.537 52.037 0.110 0.000 0.631 99 A CB -0.929 18.215 19.000 0.240 0.000 0.814 99 A HN 0.890 nan 8.150 nan 0.000 0.446 100 W N 1.499 122.760 121.300 -0.066 0.000 2.381 100 W HA -0.210 4.450 4.660 0.001 0.000 0.301 100 W C 1.962 178.447 176.519 -0.057 0.000 1.205 100 W CA 1.731 59.021 57.345 -0.092 0.000 1.285 100 W CB -0.040 29.339 29.460 -0.135 0.000 1.133 100 W HN 0.666 nan 8.180 nan 0.000 0.521 101 E N 0.597 120.740 120.200 -0.095 0.000 2.285 101 E HA -0.038 4.313 4.350 0.002 0.000 0.194 101 E C 2.073 178.579 176.600 -0.156 0.000 0.997 101 E CA 1.190 57.466 56.400 -0.208 0.000 0.845 101 E CB -0.777 28.890 29.700 -0.055 0.000 0.782 101 E HN 0.061 nan 8.360 nan 0.000 0.491 102 A N 1.489 124.259 122.820 -0.083 0.000 2.070 102 A HA -0.066 4.255 4.320 0.002 0.000 0.220 102 A C 2.183 179.714 177.584 -0.087 0.000 1.159 102 A CA 1.004 53.006 52.037 -0.058 0.000 0.656 102 A CB -0.536 18.458 19.000 -0.011 0.000 0.800 102 A HN 0.341 nan 8.150 nan 0.000 0.453 103 L N -1.752 119.380 121.223 -0.152 0.000 2.270 103 L HA -0.105 4.236 4.340 0.002 0.000 0.210 103 L C 2.612 179.368 176.870 -0.190 0.000 1.104 103 L CA 0.849 55.592 54.840 -0.162 0.000 0.804 103 L CB -0.489 41.462 42.059 -0.180 0.000 0.937 103 L HN 0.353 nan 8.230 nan 0.000 0.450 104 Q N -0.094 119.549 119.800 -0.261 0.000 2.124 104 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 104 Q C 2.100 178.048 176.000 -0.086 0.000 0.977 104 Q CA 2.061 57.767 55.803 -0.161 0.000 0.850 104 Q CB -0.288 28.351 28.738 -0.165 0.000 0.901 104 Q HN 0.422 nan 8.270 nan 0.000 0.429 105 T N -1.142 113.363 114.554 -0.083 0.000 3.043 105 T HA 0.020 4.371 4.350 0.002 0.000 0.263 105 T C 1.858 176.534 174.700 -0.040 0.000 1.094 105 T CA 0.770 62.840 62.100 -0.051 0.000 1.127 105 T CB -0.070 68.772 68.868 -0.043 0.000 0.905 105 T HN 0.078 nan 8.240 nan 0.000 0.490 106 S N 0.595 116.267 115.700 -0.046 0.000 2.399 106 S HA 0.087 4.558 4.470 0.002 0.000 0.231 106 S C 2.298 176.885 174.600 -0.021 0.000 1.022 106 S CA 1.147 59.328 58.200 -0.031 0.000 0.983 106 S CB -0.718 62.462 63.200 -0.033 0.000 0.803 106 S HN 0.810 nan 8.310 nan 0.000 0.480 107 G N 1.249 110.036 108.800 -0.022 0.000 2.435 107 G HA2 -0.321 3.640 3.960 0.002 0.000 0.245 107 G HA3 -0.321 3.640 3.960 0.002 0.000 0.245 107 G C 0.256 175.155 174.900 -0.002 0.000 1.073 107 G CA 0.294 45.388 45.100 -0.010 0.000 0.638 107 G HN 0.413 nan 8.290 nan 0.000 0.521 108 R N 1.578 122.075 120.500 -0.005 0.000 2.595 108 R HA 0.072 4.413 4.340 0.002 0.000 0.269 108 R C -1.913 174.395 176.300 0.015 0.000 0.977 108 R CA 0.537 56.639 56.100 0.003 0.000 1.093 108 R CB -0.540 29.759 30.300 -0.003 0.000 0.904 108 R HN 0.411 nan 8.270 nan 0.000 0.425 109 P HA 0.195 nan 4.420 nan 0.000 0.276 109 P C -0.378 176.949 177.300 0.045 0.000 1.235 109 P CA 0.052 63.176 63.100 0.040 0.000 0.772 109 P CB 0.485 32.207 31.700 0.037 0.000 0.871 110 I N 3.259 123.871 120.570 0.070 0.000 2.328 110 I HA 0.261 4.432 4.170 0.002 0.000 0.287 110 I C 0.972 177.136 176.117 0.079 0.000 1.012 110 I CA -0.136 61.206 61.300 0.070 0.000 1.195 110 I CB 1.274 39.309 38.000 0.058 0.000 1.350 110 I HN 0.364 nan 8.210 nan 0.000 0.464 111 T N 2.183 116.768 114.554 0.052 0.000 2.930 111 T HA 0.462 4.813 4.350 0.002 0.000 0.290 111 T C -2.223 172.483 174.700 0.011 0.000 1.052 111 T CA -2.172 59.955 62.100 0.045 0.000 1.017 111 T CB 1.983 70.879 68.868 0.047 0.000 1.137 111 T HN 0.115 nan 8.240 nan 0.000 0.511 112 P HA 0.009 nan 4.420 nan 0.000 0.220 112 P C 1.677 178.998 177.300 0.035 0.000 1.144 112 P CA 1.182 64.293 63.100 0.017 0.000 0.800 112 P CB -0.335 31.408 31.700 0.072 0.000 0.772 113 G N -0.583 108.242 108.800 0.042 0.000 2.408 113 G HA2 -0.213 3.748 3.960 0.002 0.000 0.217 113 G HA3 -0.213 3.748 3.960 0.002 0.000 0.217 113 G C 1.472 176.399 174.900 0.045 0.000 1.150 113 G CA 1.490 46.620 45.100 0.050 0.000 0.776 113 G HN 0.351 nan 8.290 nan 0.000 0.542 114 T N -0.382 114.191 114.554 0.032 0.000 2.985 114 T HA 0.134 4.485 4.350 0.002 0.000 0.266 114 T C 2.379 177.097 174.700 0.031 0.000 1.076 114 T CA 0.540 62.663 62.100 0.039 0.000 1.135 114 T CB -0.172 68.725 68.868 0.048 0.000 0.890 114 T HN 0.189 nan 8.240 nan 0.000 0.480 115 L N 0.224 121.428 121.223 -0.032 0.000 2.109 115 L HA 0.133 4.474 4.340 0.002 0.000 0.207 115 L C 3.188 180.078 176.870 0.033 0.000 1.086 115 L CA 1.017 55.792 54.840 -0.109 0.000 0.760 115 L CB -0.600 41.226 42.059 -0.389 0.000 0.910 115 L HN 0.194 nan 8.230 nan 0.000 0.437 116 R N 0.447 121.014 120.500 0.110 0.000 2.091 116 R HA -0.219 4.122 4.340 0.002 0.000 0.238 116 R C 2.296 178.682 176.300 0.144 0.000 1.136 116 R CA 1.753 57.995 56.100 0.237 0.000 0.959 116 R CB -0.093 30.334 30.300 0.211 0.000 0.856 116 R HN 0.433 nan 8.270 nan 0.000 0.437 117 Q N 0.269 120.120 119.800 0.085 0.000 2.002 117 Q HA -0.186 4.154 4.340 0.002 0.000 0.204 117 Q C 2.323 178.363 176.000 0.066 0.000 0.988 117 Q CA 2.011 57.847 55.803 0.056 0.000 0.843 117 Q CB -0.214 28.551 28.738 0.045 0.000 0.908 117 Q HN 0.347 nan 8.270 nan 0.000 0.420 118 L N 0.126 121.407 121.223 0.096 0.000 2.021 118 L HA -0.293 4.048 4.340 0.002 0.000 0.215 118 L C 2.478 179.466 176.870 0.196 0.000 1.074 118 L CA 1.314 56.250 54.840 0.161 0.000 0.760 118 L CB -0.628 41.526 42.059 0.158 0.000 0.889 118 L HN 0.283 nan 8.230 nan 0.000 0.433 119 A N -0.289 122.637 122.820 0.176 0.000 1.969 119 A HA -0.134 4.187 4.320 0.002 0.000 0.218 119 A C 2.196 179.853 177.584 0.122 0.000 1.169 119 A CA 1.363 53.528 52.037 0.214 0.000 0.635 119 A CB -0.582 18.638 19.000 0.366 0.000 0.810 119 A HN 0.374 nan 8.150 nan 0.000 0.445 120 I N -0.345 120.251 120.570 0.043 0.000 2.202 120 I HA -0.218 3.953 4.170 0.002 0.000 0.242 120 I C 2.634 178.723 176.117 -0.045 0.000 1.091 120 I CA 1.722 62.983 61.300 -0.064 0.000 1.368 120 I CB -0.686 37.266 38.000 -0.081 0.000 1.058 120 I HN 0.269 nan 8.210 nan 0.000 0.410 121 T N -0.684 113.849 114.554 -0.034 0.000 2.607 121 T HA -0.277 4.074 4.350 0.002 0.000 0.267 121 T C 1.590 176.273 174.700 -0.029 0.000 1.049 121 T CA 1.876 63.907 62.100 -0.115 0.000 1.162 121 T CB -0.646 68.015 68.868 -0.344 0.000 0.863 121 T HN 0.454 nan 8.240 nan 0.000 0.424 122 H N -0.337 118.833 119.070 0.166 0.000 2.547 122 H HA 0.158 4.715 4.556 0.002 0.000 0.266 122 H C 0.262 175.731 175.328 0.236 0.000 0.988 122 H CA 0.033 56.170 56.048 0.147 0.000 1.147 122 H CB -0.068 29.730 29.762 0.061 0.000 1.365 122 H HN 0.422 nan 8.280 nan 0.000 0.589 123 H N -1.848 117.269 119.070 0.078 0.000 2.861 123 H HA -0.130 4.427 4.556 0.001 0.000 0.289 123 H C -0.505 174.878 175.328 0.091 0.000 1.176 123 H CA 0.569 56.652 56.048 0.058 0.000 1.146 123 H CB -2.064 27.719 29.762 0.035 0.000 1.330 123 H HN 0.145 nan 8.280 nan 0.000 0.379 124 V N 1.719 121.766 119.914 0.222 0.000 2.221 124 V HA 0.098 4.219 4.120 0.002 0.000 0.258 124 V C 1.367 177.632 176.094 0.286 0.000 1.179 124 V CA 0.283 62.719 62.300 0.226 0.000 1.022 124 V CB 0.158 32.098 31.823 0.195 0.000 1.228 124 V HN 0.366 nan 8.190 nan 0.000 0.487 125 L N 2.095 123.462 121.223 0.241 0.000 2.693 125 L HA 0.193 4.534 4.340 0.002 0.000 0.235 125 L C 1.396 178.501 176.870 0.391 0.000 1.127 125 L CA 0.122 55.111 54.840 0.248 0.000 0.914 125 L CB 0.484 42.543 42.059 0.001 0.000 1.193 125 L HN 0.694 nan 8.230 nan 0.000 0.502 126 S N -0.616 115.286 115.700 0.337 0.000 2.645 126 S HA 0.775 5.246 4.470 0.002 0.000 0.266 126 S C 0.145 174.944 174.600 0.333 0.000 1.258 126 S CA -0.000 58.396 58.200 0.326 0.000 0.990 126 S CB 1.976 65.330 63.200 0.258 0.000 0.967 126 S HN 0.147 nan 8.310 nan 0.000 0.556 127 G N -0.190 108.771 108.800 0.270 0.000 2.495 127 G HA2 0.592 4.553 3.960 0.002 0.000 0.294 127 G HA3 0.592 4.553 3.960 0.002 0.000 0.294 127 G C -2.112 172.583 174.900 -0.342 0.000 1.397 127 G CA -1.110 43.964 45.100 -0.044 0.000 0.790 127 G HN 0.913 nan 8.290 nan 0.000 0.486 128 K N -0.828 119.004 120.400 -0.947 0.000 2.464 128 K HA 0.455 4.776 4.320 0.002 0.000 0.253 128 K C -1.682 174.317 176.600 -1.002 0.000 0.933 128 K CA -1.023 54.738 56.287 -0.877 0.000 0.801 128 K CB 2.384 34.345 32.500 -0.899 0.000 1.271 128 K HN 0.490 nan 8.250 nan 0.000 0.430 129 W N 3.407 124.419 121.300 -0.481 0.000 2.311 129 W HA 0.341 5.002 4.660 0.002 0.000 0.310 129 W C -0.031 176.353 176.519 -0.226 0.000 1.274 129 W CA -0.545 56.674 57.345 -0.210 0.000 1.215 129 W CB 0.778 30.224 29.460 -0.023 0.000 1.227 129 W HN 0.338 nan 8.180 nan 0.000 0.523 133 L N 1.408 122.598 121.223 -0.055 0.000 2.415 133 L HA 0.806 5.147 4.340 0.002 0.000 0.256 133 L C -0.291 176.543 176.870 -0.060 0.000 1.010 133 L CA -0.548 54.228 54.840 -0.107 0.000 0.826 133 L CB 2.277 44.305 42.059 -0.052 0.000 1.405 133 L HN 0.968 nan 8.230 nan 0.000 0.410 134 A N 1.467 124.253 122.820 -0.058 0.000 2.340 134 A HA 0.779 5.100 4.320 0.002 0.000 0.268 134 A C -2.401 175.172 177.584 -0.019 0.000 1.100 134 A CA -1.315 50.704 52.037 -0.030 0.000 0.803 134 A CB -0.319 18.666 19.000 -0.024 0.000 1.043 134 A HN 0.438 nan 8.150 nan 0.000 0.488 135 P HA 0.380 nan 4.420 nan 0.000 0.265 135 P C 0.524 177.827 177.300 0.005 0.000 1.187 135 P CA 1.244 64.333 63.100 -0.019 0.000 0.766 135 P CB 0.641 32.326 31.700 -0.025 0.000 0.820 136 G N 1.215 110.025 108.800 0.017 0.000 2.302 136 G HA2 -0.125 3.836 3.960 0.002 0.000 0.276 136 G HA3 -0.125 3.836 3.960 0.002 0.000 0.276 136 G C -0.039 174.916 174.900 0.091 0.000 1.316 136 G CA -0.334 44.803 45.100 0.061 0.000 0.988 136 G HN 0.326 nan 8.290 nan 0.000 0.479 137 F N 1.272 121.224 119.950 0.002 0.000 2.120 137 F HA -0.044 4.484 4.527 0.002 0.000 0.300 137 F C 2.702 178.526 175.800 0.041 0.000 1.095 137 F CA 2.752 60.761 58.000 0.016 0.000 1.249 137 F CB 0.019 39.012 39.000 -0.011 0.000 0.995 137 F HN 0.400 nan 8.300 nan 0.000 0.480 138 K N -0.477 120.021 120.400 0.163 0.000 2.155 138 K HA -0.126 4.195 4.320 0.002 0.000 0.203 138 K C 1.889 178.502 176.600 0.021 0.000 1.052 138 K CA 1.189 57.539 56.287 0.105 0.000 0.948 138 K CB -0.383 32.179 32.500 0.104 0.000 0.728 138 K HN 0.270 nan 8.250 nan 0.000 0.448 139 L N 1.797 123.025 121.223 0.007 0.000 2.023 139 L HA -0.142 4.199 4.340 0.002 0.000 0.205 139 L C 1.364 178.243 176.870 0.014 0.000 1.073 139 L CA 1.962 56.805 54.840 0.005 0.000 0.745 139 L CB -0.394 41.656 42.059 -0.014 0.000 0.900 139 L HN 0.048 nan 8.230 nan 0.000 0.435 140 D N -1.324 119.050 120.400 -0.042 0.000 2.123 140 D HA -0.248 4.393 4.640 0.002 0.000 0.196 140 D C 2.119 178.364 176.300 -0.092 0.000 0.992 140 D CA 1.586 55.560 54.000 -0.042 0.000 0.833 140 D CB -0.333 40.399 40.800 -0.115 0.000 0.954 140 D HN 0.536 nan 8.370 nan 0.000 0.455 141 H N 0.313 119.162 119.070 -0.368 0.000 2.395 141 H HA 0.066 4.623 4.556 0.002 0.000 0.299 141 H C 1.843 177.068 175.328 -0.171 0.000 1.070 141 H CA 1.455 57.278 56.048 -0.376 0.000 1.356 141 H CB 0.257 29.678 29.762 -0.568 0.000 1.401 141 H HN 0.078 nan 8.280 nan 0.000 0.524 142 A N 1.809 124.615 122.820 -0.024 0.000 1.873 142 A HA -0.171 4.150 4.320 0.002 0.000 0.215 142 A C 2.509 180.091 177.584 -0.003 0.000 1.186 142 A CA 1.064 53.087 52.037 -0.024 0.000 0.616 142 A CB -1.549 17.471 19.000 0.034 0.000 0.823 142 A HN 0.771 nan 8.150 nan 0.000 0.442 143 W N 0.855 122.080 121.300 -0.125 0.000 2.317 143 W HA -0.285 4.376 4.660 0.001 0.000 0.318 143 W C 2.313 178.760 176.519 -0.120 0.000 1.227 143 W CA 2.163 59.449 57.345 -0.098 0.000 1.269 143 W CB -0.344 29.070 29.460 -0.077 0.000 1.155 143 W HN 0.429 nan 8.180 nan 0.000 0.484 144 A N 1.329 123.969 122.820 -0.299 0.000 1.903 144 A HA -0.208 4.113 4.320 0.002 0.000 0.219 144 A C 2.228 179.544 177.584 -0.448 0.000 1.191 144 A CA 2.813 54.588 52.037 -0.436 0.000 0.638 144 A CB -1.759 17.054 19.000 -0.312 0.000 0.823 144 A HN 0.463 nan 8.150 nan 0.000 0.451 145 G N -0.470 108.088 108.800 -0.403 0.000 2.418 145 G HA2 -0.151 3.810 3.960 0.002 0.000 0.217 145 G HA3 -0.151 3.810 3.960 0.002 0.000 0.217 145 G C 1.544 176.267 174.900 -0.295 0.000 1.158 145 G CA 1.064 45.964 45.100 -0.334 0.000 0.771 145 G HN 0.483 nan 8.290 nan 0.000 0.545 146 I N 1.339 121.733 120.570 -0.293 0.000 2.226 146 I HA -0.161 4.010 4.170 0.002 0.000 0.245 146 I C 3.289 179.170 176.117 -0.394 0.000 1.100 146 I CA 0.924 62.069 61.300 -0.259 0.000 1.374 146 I CB -0.168 37.757 38.000 -0.125 0.000 1.057 146 I HN 0.244 nan 8.210 nan 0.000 0.413 147 A N 0.669 123.065 122.820 -0.708 0.000 1.865 147 A HA -0.288 4.033 4.320 0.002 0.000 0.217 147 A C 2.413 179.734 177.584 -0.438 0.000 1.191 147 A CA 2.036 53.625 52.037 -0.745 0.000 0.623 147 A CB -0.744 17.651 19.000 -1.010 0.000 0.826 147 A HN 0.330 nan 8.150 nan 0.000 0.444 148 R N -0.590 119.678 120.500 -0.387 0.000 2.117 148 R HA -0.151 4.190 4.340 0.002 0.000 0.243 148 R C 2.228 178.412 176.300 -0.193 0.000 1.143 148 R CA 1.477 57.416 56.100 -0.268 0.000 0.968 148 R CB -0.372 29.787 30.300 -0.235 0.000 0.863 148 R HN 0.493 nan 8.270 nan 0.000 0.444 149 A N -0.230 122.479 122.820 -0.184 0.000 2.014 149 A HA -0.049 4.272 4.320 0.002 0.000 0.218 149 A C 2.166 179.696 177.584 -0.090 0.000 1.163 149 A CA 1.115 53.081 52.037 -0.119 0.000 0.652 149 A CB -0.198 18.738 19.000 -0.107 0.000 0.808 149 A HN 0.208 nan 8.150 nan 0.000 0.449 150 V N -0.392 119.451 119.914 -0.118 0.000 2.270 150 V HA -0.218 3.902 4.120 0.002 0.000 0.245 150 V C 2.554 178.621 176.094 -0.045 0.000 1.043 150 V CA 2.045 64.303 62.300 -0.069 0.000 1.014 150 V CB -0.741 31.027 31.823 -0.092 0.000 0.645 150 V HN 0.366 nan 8.190 nan 0.000 0.447 151 V N 0.018 119.882 119.914 -0.084 0.000 2.490 151 V HA -0.246 3.875 4.120 0.002 0.000 0.250 151 V C 2.286 178.369 176.094 -0.019 0.000 1.061 151 V CA 1.915 64.190 62.300 -0.041 0.000 1.064 151 V CB -0.734 31.028 31.823 -0.101 0.000 0.670 151 V HN 0.646 nan 8.190 nan 0.000 0.461 152 E N -0.148 120.028 120.200 -0.040 0.000 2.358 152 E HA 0.127 4.478 4.350 0.002 0.000 0.195 152 E C 1.732 178.330 176.600 -0.005 0.000 1.010 152 E CA 0.652 57.038 56.400 -0.023 0.000 0.856 152 E CB 0.041 29.719 29.700 -0.037 0.000 0.795 152 E HN 0.665 nan 8.360 nan 0.000 0.504 153 G N 1.391 110.193 108.800 0.003 0.000 2.144 153 G HA2 -0.294 3.667 3.960 0.002 0.000 0.218 153 G HA3 -0.294 3.667 3.960 0.002 0.000 0.218 153 G C 0.834 175.746 174.900 0.021 0.000 0.988 153 G CA 0.198 45.311 45.100 0.021 0.000 0.659 153 G HN 0.185 nan 8.290 nan 0.000 0.522 154 R N -0.855 119.649 120.500 0.006 0.000 2.246 154 R HA 0.426 4.767 4.340 0.002 0.000 0.199 154 R C 0.802 177.117 176.300 0.025 0.000 0.984 154 R CA 0.634 56.739 56.100 0.008 0.000 1.015 154 R CB 0.203 30.496 30.300 -0.012 0.000 0.930 154 R HN 0.429 nan 8.270 nan 0.000 0.475 155 L N -0.232 121.008 121.223 0.027 0.000 2.393 155 L HA 0.198 4.539 4.340 0.002 0.000 0.260 155 L C 0.903 177.816 176.870 0.071 0.000 1.002 155 L CA -0.688 54.185 54.840 0.055 0.000 0.818 155 L CB 2.398 44.477 42.059 0.033 0.000 1.369 155 L HN -0.048 nan 8.230 nan 0.000 0.412 156 Q N 0.647 120.515 119.800 0.113 0.000 2.226 156 Q HA 0.225 4.566 4.340 0.002 0.000 0.199 156 Q C -0.218 175.845 176.000 0.105 0.000 0.945 156 Q CA 0.588 56.474 55.803 0.139 0.000 0.861 156 Q CB 0.581 29.437 28.738 0.197 0.000 0.953 156 Q HN 0.372 nan 8.270 nan 0.000 0.490 157 V N 0.188 120.165 119.914 0.105 0.000 2.932 157 V HA 0.779 4.900 4.120 0.002 0.000 0.307 157 V C -1.256 174.923 176.094 0.142 0.000 1.147 157 V CA -0.583 61.742 62.300 0.042 0.000 0.951 157 V CB 1.829 33.608 31.823 -0.073 0.000 1.031 157 V HN 0.394 nan 8.190 nan 0.000 0.426 158 A N 3.653 126.522 122.820 0.080 0.000 2.515 158 A HA 0.947 5.268 4.320 0.002 0.000 0.298 158 A C -1.081 176.623 177.584 0.200 0.000 1.059 158 A CA -0.798 51.343 52.037 0.173 0.000 0.698 158 A CB 2.081 21.193 19.000 0.188 0.000 1.289 158 A HN 0.776 nan 8.150 nan 0.000 0.404 159 K N 0.091 120.543 120.400 0.086 0.000 2.435 159 K HA 0.723 5.044 4.320 0.002 0.000 0.251 159 K C -1.543 174.955 176.600 -0.169 0.000 0.954 159 K CA -0.795 55.402 56.287 -0.150 0.000 0.820 159 K CB 2.731 34.810 32.500 -0.702 0.000 1.292 159 K HN 0.568 nan 8.250 nan 0.000 0.436 160 V N 1.292 120.956 119.914 -0.417 0.000 2.789 160 V HA 0.450 4.571 4.120 0.002 0.000 0.311 160 V C -0.826 175.177 176.094 -0.151 0.000 1.073 160 V CA -0.467 61.605 62.300 -0.381 0.000 0.921 160 V CB 2.048 33.276 31.823 -0.991 0.000 1.009 160 V HN 0.939 nan 8.190 nan 0.000 0.426 161 S N 8.015 123.630 115.700 -0.142 0.000 2.565 161 S HA 0.652 5.123 4.470 0.002 0.000 0.274 161 S C -2.424 171.955 174.600 -0.368 0.000 1.309 161 S CA -0.911 57.031 58.200 -0.431 0.000 1.043 161 S CB 1.384 64.264 63.200 -0.533 0.000 0.939 161 S HN 0.765 nan 8.310 nan 0.000 0.504 162 P HA 0.321 nan 4.420 nan 0.000 0.282 162 P C -0.795 176.357 177.300 -0.247 0.000 1.287 162 P CA -0.914 62.008 63.100 -0.297 0.000 0.792 162 P CB 0.594 32.121 31.700 -0.289 0.000 1.163 163 R N 0.196 120.588 120.500 -0.181 0.000 2.340 163 R HA 0.517 4.858 4.340 0.002 0.000 0.300 163 R C -0.117 176.117 176.300 -0.110 0.000 1.069 163 R CA -0.427 55.597 56.100 -0.128 0.000 0.984 163 R CB 0.092 30.340 30.300 -0.087 0.000 1.003 163 R HN 0.552 nan 8.270 nan 0.000 0.459 164 A N 3.855 126.623 122.820 -0.087 0.000 2.332 164 A HA 0.160 4.481 4.320 0.002 0.000 0.258 164 A C 0.624 178.213 177.584 0.008 0.000 1.087 164 A CA -0.338 51.678 52.037 -0.036 0.000 0.802 164 A CB 0.553 19.531 19.000 -0.037 0.000 1.042 164 A HN 0.997 nan 8.150 nan 0.000 0.489 165 K N 0.174 120.610 120.400 0.060 0.000 2.074 165 K HA -0.148 4.173 4.320 0.002 0.000 0.209 165 K C 0.319 176.927 176.600 0.014 0.000 1.048 165 K CA 1.711 58.025 56.287 0.046 0.000 0.926 165 K CB -0.042 32.485 32.500 0.046 0.000 0.713 165 K HN 0.840 nan 8.250 nan 0.000 0.444 166 E N 0.315 120.519 120.200 0.008 0.000 2.176 166 E HA 0.227 4.578 4.350 0.002 0.000 0.267 166 E C 0.660 177.257 176.600 -0.006 0.000 0.893 166 E CA -0.159 56.240 56.400 -0.001 0.000 0.761 166 E CB 1.125 30.823 29.700 -0.002 0.000 1.133 166 E HN 0.183 nan 8.360 nan 0.000 0.409 167 G N 4.041 112.837 108.800 -0.007 0.000 2.787 167 G HA2 -0.148 3.813 3.960 0.002 0.000 0.374 167 G HA3 -0.148 3.813 3.960 0.002 0.000 0.374 167 G C 0.894 175.786 174.900 -0.013 0.000 1.003 167 G CA 2.064 47.159 45.100 -0.008 0.000 0.833 167 G HN 1.843 nan 8.290 nan 0.000 0.824 168 G N -2.304 106.490 108.800 -0.009 0.000 2.756 168 G HA2 0.172 4.133 3.960 0.002 0.000 0.678 168 G HA3 0.172 4.133 3.960 0.002 0.000 0.678 168 G C -0.419 174.479 174.900 -0.004 0.000 1.349 168 G CA 0.455 45.547 45.100 -0.013 0.000 0.847 168 G HN 1.048 nan 8.290 nan 0.000 0.548 169 R N 0.022 120.525 120.500 0.006 0.000 2.686 169 R HA 0.507 4.848 4.340 0.002 0.000 0.283 169 R C -0.410 175.895 176.300 0.009 0.000 0.978 169 R CA -0.733 55.389 56.100 0.037 0.000 0.897 169 R CB 2.025 32.418 30.300 0.156 0.000 1.192 169 R HN 0.690 nan 8.270 nan 0.000 0.457 170 Q N 1.061 120.859 119.800 -0.004 0.000 2.306 170 Q HA 0.476 4.817 4.340 0.002 0.000 0.265 170 Q C -0.406 175.597 176.000 0.004 0.000 1.022 170 Q CA -0.944 54.830 55.803 -0.048 0.000 0.853 170 Q CB 2.750 31.428 28.738 -0.101 0.000 1.327 170 Q HN 0.428 nan 8.270 nan 0.000 0.449 171 V N -0.778 119.129 119.914 -0.011 0.000 2.713 171 V HA 0.662 4.783 4.120 0.002 0.000 0.307 171 V C -0.345 175.780 176.094 0.052 0.000 1.052 171 V CA -0.820 61.511 62.300 0.050 0.000 0.967 171 V CB 1.233 33.098 31.823 0.070 0.000 1.019 171 V HN 0.646 nan 8.190 nan 0.000 0.459 172 I N 2.002 122.610 120.570 0.063 0.000 2.433 172 I HA 0.539 4.710 4.170 0.002 0.000 0.292 172 I C -0.720 175.413 176.117 0.026 0.000 1.001 172 I CA -0.256 61.084 61.300 0.066 0.000 1.119 172 I CB 1.858 39.929 38.000 0.119 0.000 1.289 172 I HN 0.689 nan 8.210 nan 0.000 0.438 173 C N 5.695 124.962 119.300 -0.054 0.000 2.379 173 C HA 0.663 5.124 4.460 0.002 0.000 0.323 173 C C 0.096 174.930 174.990 -0.258 0.000 1.262 173 C CA -0.811 58.052 59.018 -0.258 0.000 1.581 173 C CB 1.041 28.467 27.740 -0.523 0.000 2.221 173 C HN 0.449 nan 8.230 nan 0.000 0.497 174 V N 3.423 123.181 119.914 -0.261 0.000 2.376 174 V HA 0.316 4.437 4.120 0.002 0.000 0.287 174 V C -0.890 175.111 176.094 -0.155 0.000 1.015 174 V CA -0.432 61.817 62.300 -0.084 0.000 0.834 174 V CB 0.510 32.386 31.823 0.087 0.000 1.001 174 V HN 0.801 nan 8.190 nan 0.000 0.428 175 Y N 2.798 123.127 120.300 0.047 0.000 2.299 175 Y HA 0.566 5.117 4.550 0.001 0.000 0.326 175 Y C 1.081 177.059 175.900 0.131 0.000 1.164 175 Y CA -0.234 57.894 58.100 0.047 0.000 1.234 175 Y CB 1.613 40.091 38.460 0.029 0.000 1.219 175 Y HN 0.700 nan 8.280 nan 0.000 0.497 176 T N -2.602 112.137 114.554 0.307 0.000 2.907 176 T HA 0.297 4.648 4.350 0.002 0.000 0.292 176 T C 0.097 174.970 174.700 0.288 0.000 1.043 176 T CA -0.839 61.439 62.100 0.296 0.000 1.003 176 T CB 1.679 70.740 68.868 0.322 0.000 1.084 176 T HN 0.585 nan 8.240 nan 0.000 0.483 177 D N -0.252 120.281 120.400 0.223 0.000 2.305 177 D HA 0.108 4.749 4.640 0.002 0.000 0.206 177 D C 0.092 176.495 176.300 0.171 0.000 0.974 177 D CA 0.363 54.477 54.000 0.191 0.000 0.871 177 D CB 0.183 41.068 40.800 0.142 0.000 0.947 177 D HN 0.560 nan 8.370 nan 0.000 0.516 178 D N -0.385 120.104 120.400 0.149 0.000 2.476 178 D HA 0.067 4.708 4.640 0.002 0.000 0.251 178 D C -0.016 176.323 176.300 0.065 0.000 1.291 178 D CA -0.843 53.194 54.000 0.062 0.000 0.939 178 D CB 0.654 41.437 40.800 -0.027 0.000 1.221 178 D HN 0.045 nan 8.370 nan 0.000 0.567 179 F N 1.954 121.961 119.950 0.095 0.000 2.558 179 F HA 0.051 4.579 4.527 0.002 0.000 0.298 179 F C 1.781 177.584 175.800 0.004 0.000 1.119 179 F CA 0.993 59.008 58.000 0.026 0.000 1.451 179 F CB -0.621 38.468 39.000 0.148 0.000 1.091 179 F HN 0.247 nan 8.300 nan 0.000 0.563 180 T N -3.236 110.998 114.554 -0.533 0.000 3.088 180 T HA -0.024 4.327 4.350 0.002 0.000 0.259 180 T C 0.570 175.181 174.700 -0.148 0.000 1.122 180 T CA 0.325 62.218 62.100 -0.345 0.000 1.095 180 T CB -0.633 67.955 68.868 -0.467 0.000 0.930 180 T HN 0.259 nan 8.240 nan 0.000 0.508 181 D N 2.308 122.632 120.400 -0.127 0.000 2.483 181 D HA 0.128 4.769 4.640 0.002 0.000 0.220 181 D C 1.640 177.887 176.300 -0.088 0.000 1.173 181 D CA -0.727 53.224 54.000 -0.082 0.000 0.964 181 D CB 0.570 41.337 40.800 -0.055 0.000 1.046 181 D HN 0.494 nan 8.370 nan 0.000 0.517 182 R N 2.696 123.142 120.500 -0.090 0.000 2.119 182 R HA -0.238 4.103 4.340 0.002 0.000 0.246 182 R C 1.652 177.887 176.300 -0.109 0.000 1.146 182 R CA 1.314 57.334 56.100 -0.133 0.000 0.962 182 R CB -0.626 29.626 30.300 -0.080 0.000 0.863 182 R HN 0.424 nan 8.270 nan 0.000 0.442 183 L N 1.013 122.202 121.223 -0.058 0.000 2.156 183 L HA 0.149 4.490 4.340 0.002 0.000 0.208 183 L C 2.308 179.173 176.870 -0.008 0.000 1.095 183 L CA 2.143 56.965 54.840 -0.029 0.000 0.770 183 L CB -0.629 41.419 42.059 -0.018 0.000 0.914 183 L HN 0.352 nan 8.230 nan 0.000 0.439 184 G N -1.254 107.544 108.800 -0.004 0.000 2.430 184 G HA2 -0.105 3.856 3.960 0.002 0.000 0.216 184 G HA3 -0.105 3.856 3.960 0.002 0.000 0.216 184 G C 1.462 176.405 174.900 0.072 0.000 1.146 184 G CA 0.794 45.916 45.100 0.037 0.000 0.793 184 G HN 0.292 nan 8.290 nan 0.000 0.537 185 V N 1.119 121.034 119.914 0.002 0.000 2.295 185 V HA -0.151 3.970 4.120 0.002 0.000 0.246 185 V C 2.893 179.113 176.094 0.209 0.000 1.049 185 V CA 1.546 63.861 62.300 0.023 0.000 1.024 185 V CB -0.448 31.141 31.823 -0.389 0.000 0.648 185 V HN 0.343 nan 8.190 nan 0.000 0.447 186 L N -0.547 120.714 121.223 0.063 0.000 2.093 186 L HA -0.147 4.194 4.340 0.002 0.000 0.208 186 L C 2.528 179.424 176.870 0.043 0.000 1.085 186 L CA 1.483 56.356 54.840 0.054 0.000 0.755 186 L CB -0.673 41.386 42.059 -0.000 0.000 0.904 186 L HN 0.355 nan 8.230 nan 0.000 0.435 187 E N 0.350 120.579 120.200 0.048 0.000 2.153 187 E HA -0.218 4.133 4.350 0.002 0.000 0.194 187 E C 2.288 178.913 176.600 0.043 0.000 0.988 187 E CA 1.134 57.556 56.400 0.035 0.000 0.811 187 E CB -0.111 29.611 29.700 0.038 0.000 0.746 187 E HN 0.510 nan 8.360 nan 0.000 0.466 188 A N 1.267 124.153 122.820 0.111 0.000 1.897 188 A HA -0.225 4.096 4.320 0.002 0.000 0.215 188 A C 1.851 179.402 177.584 -0.055 0.000 1.181 188 A CA 1.736 53.847 52.037 0.123 0.000 0.620 188 A CB -0.500 18.704 19.000 0.340 0.000 0.821 188 A HN 0.273 nan 8.150 nan 0.000 0.443 189 D N -0.346 119.973 120.400 -0.135 0.000 2.116 189 D HA -0.150 4.491 4.640 0.002 0.000 0.193 189 D C 2.033 178.201 176.300 -0.220 0.000 0.998 189 D CA 1.911 55.671 54.000 -0.400 0.000 0.836 189 D CB -0.013 40.557 40.800 -0.383 0.000 0.951 189 D HN 0.339 nan 8.370 nan 0.000 0.449 190 S N -0.246 115.390 115.700 -0.106 0.000 2.370 190 S HA -0.212 4.259 4.470 0.002 0.000 0.226 190 S C 2.111 176.666 174.600 -0.076 0.000 1.033 190 S CA 1.173 59.332 58.200 -0.068 0.000 1.011 190 S CB -0.587 62.594 63.200 -0.031 0.000 0.852 190 S HN 0.509 nan 8.310 nan 0.000 0.457 191 A N 1.326 124.103 122.820 -0.072 0.000 1.902 191 A HA -0.030 4.291 4.320 0.002 0.000 0.217 191 A C 2.091 179.612 177.584 -0.104 0.000 1.181 191 A CA 1.197 53.192 52.037 -0.070 0.000 0.623 191 A CB -0.694 18.279 19.000 -0.046 0.000 0.818 191 A HN 0.482 nan 8.150 nan 0.000 0.443 192 I N -0.812 119.673 120.570 -0.142 0.000 2.179 192 I HA -0.257 3.914 4.170 0.002 0.000 0.242 192 I C 2.661 178.671 176.117 -0.178 0.000 1.088 192 I CA 1.108 62.308 61.300 -0.168 0.000 1.357 192 I CB -0.343 37.515 38.000 -0.236 0.000 1.051 192 I HN 0.194 nan 8.210 nan 0.000 0.409 193 R N 1.101 121.487 120.500 -0.191 0.000 2.091 193 R HA -0.102 4.239 4.340 0.002 0.000 0.238 193 R C 2.277 178.488 176.300 -0.148 0.000 1.136 193 R CA 1.569 57.549 56.100 -0.200 0.000 0.959 193 R CB -1.211 29.010 30.300 -0.131 0.000 0.856 193 R HN 0.401 nan 8.270 nan 0.000 0.437 194 A N 1.023 123.785 122.820 -0.097 0.000 2.070 194 A HA 0.020 4.341 4.320 0.002 0.000 0.220 194 A C 2.075 179.613 177.584 -0.077 0.000 1.159 194 A CA 1.462 53.459 52.037 -0.067 0.000 0.656 194 A CB -0.310 18.660 19.000 -0.051 0.000 0.800 194 A HN 0.321 nan 8.150 nan 0.000 0.453 195 A N -1.710 121.047 122.820 -0.105 0.000 2.238 195 A HA 0.420 4.741 4.320 0.002 0.000 0.208 195 A C 1.683 179.220 177.584 -0.079 0.000 1.177 195 A CA 1.091 53.060 52.037 -0.114 0.000 0.804 195 A CB -0.873 18.038 19.000 -0.148 0.000 0.823 195 A HN 1.821 nan 8.150 nan 0.000 0.482 196 G N -1.068 107.674 108.800 -0.098 0.000 2.132 196 G HA2 -0.202 3.759 3.960 0.002 0.000 0.234 196 G HA3 -0.202 3.759 3.960 0.002 0.000 0.234 196 G C -0.066 174.742 174.900 -0.154 0.000 0.989 196 G CA 0.144 45.186 45.100 -0.097 0.000 0.676 196 G HN 0.363 nan 8.290 nan 0.000 0.522 197 I N 0.306 120.757 120.570 -0.198 0.000 2.471 197 I HA 0.331 4.502 4.170 0.002 0.000 0.286 197 I C 1.338 177.232 176.117 -0.372 0.000 1.079 197 I CA 0.341 61.520 61.300 -0.202 0.000 1.398 197 I CB 1.356 39.265 38.000 -0.152 0.000 1.403 197 I HN 0.099 nan 8.210 nan 0.000 0.530 198 K N 4.207 124.422 120.400 -0.308 0.000 2.360 198 K HA 0.164 4.485 4.320 0.002 0.000 0.196 198 K C 0.354 176.881 176.600 -0.122 0.000 1.049 198 K CA -0.010 56.049 56.287 -0.381 0.000 1.049 198 K CB 0.246 32.620 32.500 -0.210 0.000 0.881 198 K HN 0.808 nan 8.250 nan 0.000 0.542 199 C N 0.075 119.320 119.300 -0.092 0.000 2.574 199 C HA 0.437 4.898 4.460 0.002 0.000 0.335 199 C C 0.698 175.689 174.990 0.002 0.000 1.493 199 C CA -1.700 57.302 59.018 -0.026 0.000 2.217 199 C CB -0.404 27.312 27.740 -0.040 0.000 2.056 199 C HN 0.244 nan 8.230 nan 0.000 0.607 200 L N 1.140 122.389 121.223 0.044 0.000 2.410 200 L HA 0.513 4.854 4.340 0.002 0.000 0.273 200 L C -0.411 176.515 176.870 0.094 0.000 1.152 200 L CA 0.303 55.192 54.840 0.081 0.000 0.855 200 L CB -0.124 42.003 42.059 0.113 0.000 1.129 200 L HN 0.645 nan 8.230 nan 0.000 0.463 201 L N 4.530 125.812 121.223 0.099 0.000 2.329 201 L HA 0.656 4.997 4.340 0.002 0.000 0.279 201 L C -0.172 176.974 176.870 0.460 0.000 1.014 201 L CA -0.709 54.255 54.840 0.206 0.000 0.814 201 L CB 1.736 43.735 42.059 -0.100 0.000 1.257 201 L HN 0.704 nan 8.230 nan 0.000 0.424 202 T N -1.533 113.305 114.554 0.473 0.000 2.848 202 T HA 0.401 4.752 4.350 0.002 0.000 0.285 202 T C -1.028 173.786 174.700 0.190 0.000 0.995 202 T CA -0.635 61.671 62.100 0.343 0.000 0.970 202 T CB 1.481 70.433 68.868 0.140 0.000 0.976 202 T HN 0.365 nan 8.240 nan 0.000 0.441 203 Y N 2.540 122.702 120.300 -0.230 0.000 2.353 203 Y HA 0.517 5.068 4.550 0.002 0.000 0.340 203 Y C 0.126 175.749 175.900 -0.462 0.000 0.972 203 Y CA -0.949 56.792 58.100 -0.598 0.000 1.157 203 Y CB 0.975 38.780 38.460 -1.092 0.000 1.157 203 Y HN 0.740 nan 8.280 nan 0.000 0.495 204 K N 8.927 128.965 120.400 -0.603 0.000 2.293 204 K HA 0.462 4.783 4.320 0.002 0.000 0.267 204 K C -2.945 173.301 176.600 -0.591 0.000 1.010 204 K CA -2.300 53.667 56.287 -0.534 0.000 0.875 204 K CB 1.146 33.425 32.500 -0.370 0.000 1.106 204 K HN 0.363 nan 8.250 nan 0.000 0.450 205 P HA 0.080 nan 4.420 nan 0.000 0.275 205 P C -0.340 176.873 177.300 -0.144 0.000 1.227 205 P CA -0.278 62.629 63.100 -0.321 0.000 0.781 205 P CB 0.813 32.074 31.700 -0.732 0.000 0.906 206 D N 1.363 121.753 120.400 -0.017 0.000 2.182 206 D HA -0.141 4.500 4.640 0.002 0.000 0.201 206 D C 1.878 178.205 176.300 0.045 0.000 0.986 206 D CA 0.945 54.929 54.000 -0.026 0.000 0.847 206 D CB -0.498 40.341 40.800 0.065 0.000 0.942 206 D HN 0.112 nan 8.370 nan 0.000 0.467 207 V N 0.441 120.456 119.914 0.170 0.000 2.250 207 V HA -0.353 3.768 4.120 0.002 0.000 0.250 207 V C 1.926 178.001 176.094 -0.032 0.000 1.060 207 V CA 1.799 64.174 62.300 0.125 0.000 1.030 207 V CB -0.616 31.256 31.823 0.082 0.000 0.643 207 V HN 0.110 nan 8.190 nan 0.000 0.445 208 Y N 1.258 121.417 120.300 -0.236 0.000 2.114 208 Y HA -0.231 4.320 4.550 0.001 0.000 0.282 208 Y C 2.870 178.646 175.900 -0.207 0.000 1.165 208 Y CA 2.332 60.270 58.100 -0.269 0.000 1.148 208 Y CB -1.501 36.823 38.460 -0.226 0.000 0.972 208 Y HN 0.292 nan 8.280 nan 0.000 0.504 209 T N -0.922 113.644 114.554 0.019 0.000 2.746 209 T HA -0.201 4.150 4.350 0.002 0.000 0.267 209 T C 1.548 176.230 174.700 -0.029 0.000 1.039 209 T CA 1.622 63.727 62.100 0.007 0.000 1.142 209 T CB -0.568 68.230 68.868 -0.117 0.000 0.866 209 T HN 0.253 nan 8.240 nan 0.000 0.444 210 Y N 1.114 121.400 120.300 -0.024 0.000 2.242 210 Y HA 0.134 4.685 4.550 0.001 0.000 0.291 210 Y C 1.859 177.651 175.900 -0.180 0.000 1.137 210 Y CA 0.429 58.492 58.100 -0.061 0.000 1.181 210 Y CB -0.453 37.968 38.460 -0.065 0.000 0.989 210 Y HN 0.157 nan 8.280 nan 0.000 0.527 211 L N -0.612 120.475 121.223 -0.226 0.000 2.645 211 L HA 0.236 4.577 4.340 0.002 0.000 0.234 211 L C 1.263 177.837 176.870 -0.494 0.000 1.165 211 L CA 0.343 54.823 54.840 -0.600 0.000 0.944 211 L CB -0.824 40.407 42.059 -1.381 0.000 1.149 211 L HN 0.353 nan 8.230 nan 0.000 0.446 212 G N 1.431 110.000 108.800 -0.386 0.000 2.366 212 G HA2 -0.268 3.693 3.960 0.002 0.000 0.299 212 G HA3 -0.268 3.693 3.960 0.002 0.000 0.299 212 G C 0.188 174.654 174.900 -0.724 0.000 1.020 212 G CA -0.186 44.419 45.100 -0.825 0.000 1.026 212 G HN 0.251 nan 8.290 nan 0.000 0.512 213 I N 1.332 121.646 120.570 -0.426 0.000 2.213 213 I HA 0.295 4.466 4.170 0.002 0.000 0.295 213 I C 0.487 176.665 176.117 0.100 0.000 1.172 213 I CA -1.172 60.045 61.300 -0.139 0.000 1.443 213 I CB -1.366 36.509 38.000 -0.209 0.000 1.491 213 I HN 0.077 nan 8.210 nan 0.000 0.652 214 Y N 4.454 124.824 120.300 0.117 0.000 2.436 214 Y HA 0.354 4.905 4.550 0.002 0.000 0.336 214 Y C 2.026 177.957 175.900 0.051 0.000 1.318 214 Y CA -1.357 56.783 58.100 0.067 0.000 1.493 214 Y CB 0.233 38.729 38.460 0.060 0.000 1.547 214 Y HN 0.377 nan 8.280 nan 0.000 0.549 215 R N 0.878 121.499 120.500 0.202 0.000 2.109 215 R HA -0.025 4.316 4.340 0.002 0.000 0.227 215 R C 0.520 176.855 176.300 0.059 0.000 1.132 215 R CA 1.359 57.513 56.100 0.089 0.000 0.907 215 R CB -1.243 29.077 30.300 0.034 0.000 0.825 215 R HN 0.490 nan 8.270 nan 0.000 0.432 216 A N 2.738 125.587 122.820 0.048 0.000 2.545 216 A HA 0.088 4.409 4.320 0.002 0.000 0.297 216 A C -0.464 177.099 177.584 -0.034 0.000 1.340 216 A CA -0.306 51.724 52.037 -0.013 0.000 1.016 216 A CB -0.552 18.447 19.000 -0.002 0.000 1.122 216 A HN 0.523 nan 8.150 nan 0.000 0.537 217 N N 1.687 120.306 118.700 -0.136 0.000 2.456 217 N HA 0.162 4.903 4.740 0.002 0.000 0.288 217 N C 1.195 176.581 175.510 -0.206 0.000 1.059 217 N CA -0.428 52.581 53.050 -0.069 0.000 0.946 217 N CB 1.032 39.546 38.487 0.045 0.000 1.150 217 N HN 0.742 nan 8.380 nan 0.000 0.479 218 R N 3.398 123.813 120.500 -0.142 0.000 2.066 218 R HA -0.013 4.328 4.340 0.002 0.000 0.232 218 R C 0.883 177.054 176.300 -0.213 0.000 1.131 218 R CA 1.309 57.175 56.100 -0.391 0.000 0.955 218 R CB -0.023 29.674 30.300 -1.005 0.000 0.851 218 R HN 0.689 nan 8.270 nan 0.000 0.432 219 W N 0.885 122.271 121.300 0.145 0.000 3.405 219 W HA 0.118 4.779 4.660 0.002 0.000 0.300 219 W C -0.275 176.381 176.519 0.228 0.000 1.286 219 W CA -0.164 57.286 57.345 0.175 0.000 1.762 219 W CB -0.220 29.337 29.460 0.163 0.000 1.087 219 W HN 0.377 nan 8.180 nan 0.000 0.703 220 H N -0.235 118.968 119.070 0.222 0.000 2.636 220 H HA -0.173 4.384 4.556 0.002 0.000 0.312 220 H C 0.212 175.640 175.328 0.167 0.000 1.106 220 H CA 0.688 56.830 56.048 0.156 0.000 1.139 220 H CB -2.003 27.816 29.762 0.095 0.000 1.423 220 H HN 0.057 nan 8.280 nan 0.000 0.407 221 L N -0.468 120.912 121.223 0.261 0.000 2.326 221 L HA 0.162 4.503 4.340 0.002 0.000 0.278 221 L C 0.772 177.741 176.870 0.165 0.000 1.092 221 L CA -0.518 54.435 54.840 0.188 0.000 0.810 221 L CB 1.213 43.348 42.059 0.127 0.000 1.153 221 L HN 0.367 nan 8.230 nan 0.000 0.439 222 C N 5.963 125.353 119.300 0.150 0.000 2.651 222 C HA 0.177 4.638 4.460 0.002 0.000 0.410 222 C C -0.639 174.449 174.990 0.165 0.000 1.372 222 C CA -1.182 57.907 59.018 0.118 0.000 1.707 222 C CB -0.104 27.679 27.740 0.072 0.000 2.501 222 C HN 0.612 nan 8.230 nan 0.000 0.598 223 P HA 0.085 nan 4.420 nan 0.000 0.249 223 P C -0.041 177.127 177.300 -0.221 0.000 1.241 223 P CA 0.739 63.893 63.100 0.089 0.000 0.781 223 P CB -0.029 31.726 31.700 0.093 0.000 1.088 224 T N 0.397 114.816 114.554 -0.225 0.000 2.840 224 T HA 0.309 4.660 4.350 0.002 0.000 0.287 224 T C 0.937 175.435 174.700 -0.337 0.000 0.991 224 T CA -0.396 61.540 62.100 -0.273 0.000 0.964 224 T CB 1.707 70.510 68.868 -0.108 0.000 0.954 224 T HN -0.147 nan 8.240 nan 0.000 0.438 225 L N 2.498 123.421 121.223 -0.500 0.000 2.022 225 L HA 0.238 4.579 4.340 0.002 0.000 0.204 225 L C -0.251 176.217 176.870 -0.671 0.000 1.076 225 L CA 1.161 55.592 54.840 -0.682 0.000 0.749 225 L CB 0.161 41.608 42.059 -1.020 0.000 0.903 225 L HN 0.617 nan 8.230 nan 0.000 0.439 226 Y N -0.630 119.600 120.300 -0.118 0.000 2.549 226 Y HA 0.429 4.980 4.550 0.001 0.000 0.339 226 Y C -0.256 175.718 175.900 0.124 0.000 1.053 226 Y CA -1.256 56.836 58.100 -0.014 0.000 1.105 226 Y CB 1.097 39.521 38.460 -0.061 0.000 1.258 226 Y HN 0.058 nan 8.280 nan 0.000 0.478 227 E N -0.286 120.149 120.200 0.391 0.000 2.343 227 E HA 0.710 5.061 4.350 0.002 0.000 0.270 227 E C -1.492 175.338 176.600 0.384 0.000 0.895 227 E CA -1.170 55.471 56.400 0.402 0.000 0.767 227 E CB 2.333 32.170 29.700 0.229 0.000 1.248 227 E HN 0.376 nan 8.360 nan 0.000 0.440 228 S N 1.444 117.321 115.700 0.296 0.000 2.647 228 S HA 0.449 4.920 4.470 0.002 0.000 0.300 228 S C -1.133 173.517 174.600 0.084 0.000 1.129 228 S CA -0.778 57.491 58.200 0.114 0.000 1.029 228 S CB 0.566 63.674 63.200 -0.152 0.000 1.007 228 S HN 0.515 nan 8.310 nan 0.000 0.484 229 R N 2.612 123.170 120.500 0.097 0.000 2.637 229 R HA 0.447 4.788 4.340 0.002 0.000 0.291 229 R C -1.309 175.089 176.300 0.164 0.000 0.963 229 R CA -0.775 55.393 56.100 0.113 0.000 0.901 229 R CB 1.169 31.526 30.300 0.096 0.000 1.160 229 R HN 0.535 nan 8.270 nan 0.000 0.457 230 F N 3.489 123.428 119.950 -0.018 0.000 2.438 230 F HA 0.095 4.623 4.527 0.001 0.000 0.360 230 F C 0.581 176.376 175.800 -0.008 0.000 1.118 230 F CA -0.114 57.874 58.000 -0.021 0.000 1.164 230 F CB 0.505 39.491 39.000 -0.024 0.000 1.131 230 F HN 0.315 nan 8.300 nan 0.000 0.527 239 S N -0.244 115.483 115.700 0.046 0.000 2.399 239 S HA 0.518 4.988 4.470 0.002 0.000 0.301 239 S C 0.215 174.838 174.600 0.038 0.000 1.093 239 S CA -0.455 57.809 58.200 0.108 0.000 1.077 239 S CB -0.023 63.239 63.200 0.104 0.000 0.980 239 S HN 0.440 nan 8.310 nan 0.000 0.494 240 R N 3.737 124.262 120.500 0.041 0.000 2.265 240 R HA 0.438 4.779 4.340 0.002 0.000 0.328 240 R C -1.233 175.111 176.300 0.074 0.000 0.969 240 R CA -0.492 55.632 56.100 0.041 0.000 0.832 240 R CB 1.502 31.820 30.300 0.029 0.000 1.139 240 R HN 0.402 nan 8.270 nan 0.000 0.457 241 V N 5.698 125.662 119.914 0.083 0.000 2.311 241 V HA 0.207 4.328 4.120 0.002 0.000 0.275 241 V C -0.421 175.766 176.094 0.156 0.000 1.022 241 V CA -0.747 61.637 62.300 0.139 0.000 0.830 241 V CB 1.289 33.186 31.823 0.124 0.000 1.012 241 V HN 0.464 nan 8.190 nan 0.000 0.452 242 L N 4.322 125.659 121.223 0.190 0.000 2.275 242 L HA 0.491 4.832 4.340 0.002 0.000 0.288 242 L C 0.208 177.216 176.870 0.230 0.000 1.046 242 L CA -0.042 54.899 54.840 0.169 0.000 0.805 242 L CB 1.237 43.375 42.059 0.131 0.000 1.193 242 L HN 0.585 nan 8.230 nan 0.000 0.426 243 D N 3.869 124.398 120.400 0.214 0.000 2.344 243 D HA 0.028 4.669 4.640 0.002 0.000 0.253 243 D C 0.990 177.334 176.300 0.074 0.000 1.255 243 D CA 0.046 54.172 54.000 0.209 0.000 0.894 243 D CB 0.628 41.550 40.800 0.203 0.000 1.067 243 D HN 0.474 nan 8.370 nan 0.000 0.492 244 R N 2.750 123.252 120.500 0.002 0.000 2.323 244 R HA 0.075 4.416 4.340 0.002 0.000 0.198 244 R C 1.277 177.562 176.300 -0.025 0.000 0.988 244 R CA 0.560 56.655 56.100 -0.009 0.000 1.041 244 R CB 0.288 30.574 30.300 -0.024 0.000 0.926 244 R HN 0.443 nan 8.270 nan 0.000 0.476 245 A N 0.240 123.034 122.820 -0.043 0.000 1.909 245 A HA 0.059 4.380 4.320 0.002 0.000 0.209 245 A C 1.264 178.861 177.584 0.022 0.000 1.247 245 A CA 0.435 52.464 52.037 -0.014 0.000 0.660 245 A CB 0.120 19.099 19.000 -0.035 0.000 0.910 245 A HN 0.299 nan 8.150 nan 0.000 0.465 246 N N 0.737 119.458 118.700 0.035 0.000 2.270 246 N HA -0.016 4.725 4.740 0.002 0.000 0.198 246 N C -0.292 175.246 175.510 0.046 0.000 1.117 246 N CA -0.029 53.048 53.050 0.045 0.000 0.845 246 N CB -0.007 38.512 38.487 0.054 0.000 0.980 246 N HN 0.412 nan 8.380 nan 0.000 0.486 247 N N 1.370 120.098 118.700 0.046 0.000 2.684 247 N HA -0.184 4.556 4.740 0.002 0.000 0.284 247 N C -1.387 174.156 175.510 0.055 0.000 1.067 247 N CA 0.499 53.580 53.050 0.051 0.000 0.791 247 N CB -0.576 37.937 38.487 0.043 0.000 0.934 247 N HN -0.060 nan 8.380 nan 0.000 0.566 248 V N 1.515 121.471 119.914 0.070 0.000 2.733 248 V HA 0.212 4.333 4.120 0.002 0.000 0.306 248 V C 0.283 176.425 176.094 0.081 0.000 1.084 248 V CA -1.040 61.300 62.300 0.067 0.000 0.905 248 V CB 1.926 33.787 31.823 0.063 0.000 1.010 248 V HN 0.375 nan 8.190 nan 0.000 0.424 249 E N 4.307 124.547 120.200 0.065 0.000 2.328 249 E HA 0.262 4.613 4.350 0.002 0.000 0.265 249 E C -0.347 176.287 176.600 0.057 0.000 1.057 249 E CA -0.236 56.202 56.400 0.064 0.000 0.916 249 E CB 0.506 30.234 29.700 0.046 0.000 0.993 249 E HN 0.546 nan 8.360 nan 0.000 0.446 250 L N 0.000 121.261 121.223 0.064 0.000 2.949 250 L HA 0.000 4.341 4.340 0.002 0.000 0.249 250 L CA 0.000 54.862 54.840 0.036 0.000 0.813 250 L CB 0.000 42.064 42.059 0.009 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502