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 1yid_1_B DATA FIRST_RESID 21 DATA SEQUENCE ARPRVLTGDR PTGALHLGHL AGSLQNRVRL QDEAELFVLL ADVQALTDHF DATA SEQUENCE DRPEQVRENV LAVALDYLAA GLDPQKTTCV VQSAVPELAE LTVYFLNLVT DATA SEQUENCE VSHLRQNPTV KAEIAQKGYG ERVPAGFFVY PVSQAADIAA FGATLVPVGD DATA SEQUENCE DQLPMLEQTR EIVRRFNALY APVLAEPQAQ LSRVPRLPGL DGQAKMSKSL DATA SEQUENCE GNAIALGDSA DEVARKVMGM YTDPGHLRAS DPGRVEGNPV FTFLDAFDPD DATA SEQUENCE PARVQALKDQ YRAGGLGDVK VKKHLIDVLN GVLAPIRTRR AEYERDPDAV DATA SEQUENCE LRFVTEGTAR GREVAAQTLG QVRRAMRLFG H 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.595 177.584 0.019 0.000 1.274 21 A CA 0.000 52.045 52.037 0.014 0.000 0.836 21 A CB 0.000 19.012 19.000 0.021 0.000 0.831 22 R N -1.688 118.828 120.500 0.026 0.000 5.688 22 R HA 0.305 4.646 4.340 0.000 0.000 0.079 22 R C -2.362 173.958 176.300 0.033 0.000 0.720 22 R CA -0.095 56.020 56.100 0.025 0.000 0.966 22 R CB -1.039 29.271 30.300 0.017 0.000 1.103 22 R HN 0.546 nan 8.270 nan 0.000 0.388 23 P HA 0.325 nan 4.420 nan 0.000 0.279 23 P C -1.109 176.226 177.300 0.058 0.000 1.252 23 P CA -0.574 62.548 63.100 0.036 0.000 0.811 23 P CB 0.675 32.390 31.700 0.025 0.000 1.035 24 R N 0.518 121.053 120.500 0.059 0.000 2.265 24 R HA 0.499 4.840 4.340 0.000 0.000 0.314 24 R C -0.796 175.546 176.300 0.070 0.000 1.053 24 R CA -0.775 55.380 56.100 0.092 0.000 0.931 24 R CB 0.741 31.055 30.300 0.023 0.000 1.024 24 R HN 0.226 nan 8.270 nan 0.000 0.457 25 V N 4.916 124.898 119.914 0.113 0.000 2.448 25 V HA 0.288 4.408 4.120 0.000 0.000 0.295 25 V C -0.674 175.469 176.094 0.081 0.000 1.025 25 V CA -0.915 61.428 62.300 0.070 0.000 0.859 25 V CB 1.686 33.537 31.823 0.047 0.000 0.988 25 V HN 0.498 nan 8.190 nan 0.000 0.431 26 L N 5.873 127.117 121.223 0.035 0.000 2.296 26 L HA 0.881 5.221 4.340 0.000 0.000 0.286 26 L C 0.256 177.127 176.870 0.001 0.000 1.023 26 L CA 0.593 55.441 54.840 0.014 0.000 0.812 26 L CB 1.800 43.865 42.059 0.011 0.000 1.223 26 L HN 0.947 nan 8.230 nan 0.000 0.421 27 T N 1.196 115.734 114.554 -0.026 0.000 2.865 27 T HA 1.016 5.367 4.350 0.000 0.000 0.294 27 T C -0.295 174.382 174.700 -0.040 0.000 1.119 27 T CA -0.385 61.694 62.100 -0.035 0.000 1.007 27 T CB 1.801 70.627 68.868 -0.069 0.000 1.225 27 T HN 0.976 nan 8.240 nan 0.000 0.515 28 G N -0.243 108.548 108.800 -0.015 0.000 2.356 28 G HA2 0.555 4.516 3.960 0.000 0.000 0.294 28 G HA3 0.555 4.516 3.960 0.000 0.000 0.294 28 G C -2.531 172.399 174.900 0.049 0.000 1.423 28 G CA -0.796 44.319 45.100 0.025 0.000 0.806 28 G HN 0.830 nan 8.290 nan 0.000 0.527 29 D N -0.405 120.035 120.400 0.066 0.000 2.661 29 D HA 0.344 4.984 4.640 0.000 0.000 0.228 29 D C -0.687 175.604 176.300 -0.015 0.000 1.210 29 D CA -0.690 53.323 54.000 0.021 0.000 0.826 29 D CB 2.713 43.498 40.800 -0.025 0.000 1.542 29 D HN 0.292 nan 8.370 nan 0.000 0.447 30 R N 1.385 121.867 120.500 -0.029 0.000 2.220 30 R HA 0.280 4.620 4.340 0.000 0.000 0.340 30 R C -2.297 173.946 176.300 -0.096 0.000 1.076 30 R CA -1.321 54.740 56.100 -0.064 0.000 0.920 30 R CB 0.585 30.845 30.300 -0.067 0.000 1.062 30 R HN -0.023 nan 8.270 nan 0.000 0.469 31 P HA 0.002 nan 4.420 nan 0.000 0.263 31 P C -0.143 177.060 177.300 -0.162 0.000 1.345 31 P CA 0.491 63.511 63.100 -0.134 0.000 1.119 31 P CB 0.592 32.218 31.700 -0.123 0.000 1.363 32 T N -0.145 114.325 114.554 -0.140 0.000 3.087 32 T HA 0.544 4.894 4.350 0.000 0.000 0.283 32 T C 0.534 175.216 174.700 -0.030 0.000 0.956 32 T CA -0.076 61.929 62.100 -0.158 0.000 0.894 32 T CB 0.270 69.009 68.868 -0.214 0.000 1.160 32 T HN 0.422 nan 8.240 nan 0.000 0.532 33 G N 0.718 109.507 108.800 -0.020 0.000 2.352 33 G HA2 0.513 4.473 3.960 0.000 0.000 0.302 33 G HA3 0.513 4.473 3.960 0.000 0.000 0.302 33 G C -0.778 174.136 174.900 0.023 0.000 1.370 33 G CA -0.488 44.622 45.100 0.017 0.000 0.918 33 G HN 0.670 nan 8.290 nan 0.000 0.610 34 A N -0.360 122.482 122.820 0.037 0.000 2.555 34 A HA 0.497 4.817 4.320 0.000 0.000 0.233 34 A C 0.876 178.529 177.584 0.114 0.000 1.060 34 A CA 0.311 52.374 52.037 0.042 0.000 0.759 34 A CB -0.130 18.902 19.000 0.055 0.000 0.995 34 A HN 1.060 nan 8.150 nan 0.000 0.506 35 L N 3.158 124.418 121.223 0.062 0.000 2.436 35 L HA 0.334 4.674 4.340 0.000 0.000 0.265 35 L C 1.106 178.135 176.870 0.264 0.000 1.168 35 L CA -0.502 54.424 54.840 0.143 0.000 0.815 35 L CB 0.455 42.466 42.059 -0.080 0.000 1.109 35 L HN 1.019 nan 8.230 nan 0.000 0.462 36 H N 0.845 120.175 119.070 0.432 0.000 3.379 36 H HA 0.284 4.840 4.556 0.000 0.000 0.298 36 H C 0.528 175.939 175.328 0.138 0.000 1.672 36 H CA -0.868 55.274 56.048 0.157 0.000 1.446 36 H CB 1.055 30.839 29.762 0.038 0.000 1.710 36 H HN 0.282 nan 8.280 nan 0.000 0.791 37 L N 0.642 122.049 121.223 0.307 0.000 2.141 37 L HA -0.011 4.330 4.340 0.000 0.000 0.209 37 L C 2.631 179.676 176.870 0.292 0.000 1.094 37 L CA 2.077 57.066 54.840 0.248 0.000 0.763 37 L CB -1.093 40.983 42.059 0.027 0.000 0.908 37 L HN 0.945 nan 8.230 nan 0.000 0.437 38 G N -2.100 106.911 108.800 0.352 0.000 2.394 38 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 38 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 38 G C 1.446 176.338 174.900 -0.013 0.000 1.165 38 G CA 0.419 45.622 45.100 0.172 0.000 0.784 38 G HN 0.400 nan 8.290 nan 0.000 0.535 39 H N 0.389 119.343 119.070 -0.194 0.000 2.252 39 H HA -0.099 4.457 4.556 0.000 0.000 0.292 39 H C 2.653 177.943 175.328 -0.063 0.000 1.082 39 H CA 1.148 57.099 56.048 -0.163 0.000 1.229 39 H CB -0.932 28.675 29.762 -0.258 0.000 1.353 39 H HN 0.054 nan 8.280 nan 0.000 0.488 40 L N 0.510 121.809 121.223 0.126 0.000 2.017 40 L HA -0.291 4.049 4.340 0.000 0.000 0.234 40 L C 2.584 179.427 176.870 -0.045 0.000 1.097 40 L CA 2.329 57.210 54.840 0.069 0.000 0.816 40 L CB -1.313 40.841 42.059 0.158 0.000 0.914 40 L HN 0.329 nan 8.230 nan 0.000 0.444 41 A N -1.121 121.615 122.820 -0.139 0.000 2.067 41 A HA -0.025 4.295 4.320 0.000 0.000 0.219 41 A C 2.253 179.757 177.584 -0.133 0.000 1.158 41 A CA 1.331 53.197 52.037 -0.285 0.000 0.661 41 A CB -0.841 17.830 19.000 -0.549 0.000 0.801 41 A HN 0.577 nan 8.150 nan 0.000 0.452 42 G N -0.870 107.901 108.800 -0.050 0.000 2.421 42 G HA2 0.080 4.040 3.960 0.000 0.000 0.217 42 G HA3 0.080 4.040 3.960 0.000 0.000 0.217 42 G C 1.324 176.219 174.900 -0.008 0.000 1.143 42 G CA 2.052 47.147 45.100 -0.009 0.000 0.784 42 G HN 1.176 nan 8.290 nan 0.000 0.541 43 S N -1.832 113.860 115.700 -0.014 0.000 4.199 43 S HA 0.027 4.498 4.470 0.000 0.000 0.180 43 S C 1.799 176.370 174.600 -0.049 0.000 1.034 43 S CA 0.399 58.582 58.200 -0.029 0.000 1.276 43 S CB -0.413 62.778 63.200 -0.016 0.000 1.471 43 S HN 0.085 nan 8.310 nan 0.000 0.439 44 L N 2.645 123.844 121.223 -0.040 0.000 2.082 44 L HA -0.321 4.020 4.340 0.000 0.000 0.223 44 L C 2.960 179.793 176.870 -0.061 0.000 1.086 44 L CA 2.714 57.518 54.840 -0.059 0.000 0.793 44 L CB -0.916 41.135 42.059 -0.012 0.000 0.896 44 L HN 0.697 nan 8.230 nan 0.000 0.441 45 Q N -1.030 118.737 119.800 -0.054 0.000 2.311 45 Q HA -0.152 4.189 4.340 0.000 0.000 0.203 45 Q C 1.768 177.732 176.000 -0.060 0.000 0.954 45 Q CA 1.392 57.161 55.803 -0.056 0.000 0.885 45 Q CB -0.495 28.203 28.738 -0.067 0.000 0.963 45 Q HN 0.617 nan 8.270 nan 0.000 0.471 46 N N 1.146 119.809 118.700 -0.063 0.000 2.171 46 N HA -0.132 4.608 4.740 0.000 0.000 0.184 46 N C 1.537 177.013 175.510 -0.056 0.000 1.021 46 N CA 0.929 53.946 53.050 -0.055 0.000 0.854 46 N CB 0.188 38.645 38.487 -0.050 0.000 0.994 46 N HN 0.179 nan 8.380 nan 0.000 0.426 47 R N 0.305 120.762 120.500 -0.071 0.000 2.148 47 R HA 0.053 4.393 4.340 0.000 0.000 0.223 47 R C 2.190 178.443 176.300 -0.078 0.000 1.088 47 R CA 0.314 56.365 56.100 -0.082 0.000 0.985 47 R CB -0.512 29.713 30.300 -0.124 0.000 0.880 47 R HN 0.051 nan 8.270 nan 0.000 0.451 48 V N 1.286 121.155 119.914 -0.074 0.000 2.392 48 V HA -0.270 3.850 4.120 0.000 0.000 0.249 48 V C 2.148 178.213 176.094 -0.048 0.000 1.059 48 V CA 1.929 64.192 62.300 -0.062 0.000 1.051 48 V CB -0.374 31.419 31.823 -0.050 0.000 0.658 48 V HN 0.306 nan 8.190 nan 0.000 0.455 49 R N -0.163 120.311 120.500 -0.043 0.000 2.140 49 R HA 0.053 4.393 4.340 0.000 0.000 0.213 49 R C 2.000 178.282 176.300 -0.030 0.000 1.059 49 R CA 0.899 56.979 56.100 -0.033 0.000 1.000 49 R CB -0.288 29.993 30.300 -0.031 0.000 0.910 49 R HN 0.565 nan 8.270 nan 0.000 0.455 50 L N -0.304 120.898 121.223 -0.034 0.000 2.610 50 L HA 0.095 4.435 4.340 0.000 0.000 0.232 50 L C 1.893 178.746 176.870 -0.029 0.000 1.149 50 L CA 1.268 56.092 54.840 -0.027 0.000 0.872 50 L CB -0.589 41.455 42.059 -0.025 0.000 0.992 50 L HN 0.012 nan 8.230 nan 0.000 0.447 51 Q N 1.015 120.791 119.800 -0.040 0.000 2.291 51 Q HA -0.188 4.152 4.340 0.000 0.000 0.205 51 Q C 0.529 176.508 176.000 -0.034 0.000 0.970 51 Q CA 1.768 57.544 55.803 -0.046 0.000 0.876 51 Q CB 0.109 28.814 28.738 -0.055 0.000 0.935 51 Q HN 0.878 nan 8.270 nan 0.000 0.455 52 D N -1.795 118.590 120.400 -0.026 0.000 2.469 52 D HA -0.010 4.630 4.640 0.000 0.000 0.213 52 D C 0.800 177.093 176.300 -0.011 0.000 1.135 52 D CA -0.021 53.968 54.000 -0.018 0.000 0.834 52 D CB 0.219 41.009 40.800 -0.017 0.000 1.009 52 D HN 0.034 nan 8.370 nan 0.000 0.507 53 E N 0.625 120.818 120.200 -0.011 0.000 2.476 53 E HA 0.513 4.863 4.350 0.000 0.000 0.196 53 E C -0.243 176.358 176.600 0.002 0.000 1.029 53 E CA -0.233 56.164 56.400 -0.005 0.000 0.896 53 E CB 0.307 30.003 29.700 -0.007 0.000 1.012 53 E HN 0.341 nan 8.360 nan 0.000 0.475 54 A N -0.299 122.524 122.820 0.004 0.000 2.361 54 A HA 0.428 4.748 4.320 0.000 0.000 0.297 54 A C -1.467 176.130 177.584 0.022 0.000 1.036 54 A CA -0.767 51.281 52.037 0.018 0.000 0.589 54 A CB 0.294 19.308 19.000 0.024 0.000 1.418 54 A HN 0.035 nan 8.150 nan 0.000 0.539 55 E N 0.270 120.506 120.200 0.059 0.000 2.001 55 E HA 0.484 4.834 4.350 0.000 0.000 0.279 55 E C -0.956 175.714 176.600 0.117 0.000 1.045 55 E CA -0.181 56.269 56.400 0.084 0.000 0.833 55 E CB 0.602 30.420 29.700 0.198 0.000 1.077 55 E HN 0.691 nan 8.360 nan 0.000 0.397 56 L N 5.536 126.747 121.223 -0.020 0.000 2.289 56 L HA 0.526 4.866 4.340 0.000 0.000 0.285 56 L C -1.567 175.199 176.870 -0.174 0.000 1.049 56 L CA -0.025 54.801 54.840 -0.023 0.000 0.804 56 L CB 0.370 42.386 42.059 -0.071 0.000 1.195 56 L HN 0.448 nan 8.230 nan 0.000 0.428 57 F N 4.808 124.668 119.950 -0.150 0.000 2.482 57 F HA 0.572 5.099 4.527 0.000 0.000 0.331 57 F C -0.211 175.434 175.800 -0.258 0.000 1.115 57 F CA -0.821 57.036 58.000 -0.238 0.000 0.955 57 F CB 2.105 40.898 39.000 -0.346 0.000 1.136 57 F HN 0.363 nan 8.300 nan 0.000 0.452 58 V N 3.128 122.948 119.914 -0.156 0.000 2.350 58 V HA 0.603 4.724 4.120 0.000 0.000 0.285 58 V C -1.069 174.968 176.094 -0.096 0.000 1.014 58 V CA -0.880 61.329 62.300 -0.152 0.000 0.831 58 V CB 1.229 32.889 31.823 -0.271 0.000 1.000 58 V HN 0.621 nan 8.190 nan 0.000 0.433 59 L N 6.188 127.365 121.223 -0.077 0.000 2.275 59 L HA 0.550 4.890 4.340 0.000 0.000 0.288 59 L C -0.210 176.676 176.870 0.026 0.000 1.046 59 L CA -0.236 54.569 54.840 -0.057 0.000 0.805 59 L CB 1.158 43.177 42.059 -0.066 0.000 1.193 59 L HN 0.733 nan 8.230 nan 0.000 0.426 60 L N 6.721 127.950 121.223 0.009 0.000 2.328 60 L HA 0.324 4.664 4.340 0.000 0.000 0.280 60 L C 1.049 177.911 176.870 -0.013 0.000 1.111 60 L CA -0.502 54.329 54.840 -0.014 0.000 0.909 60 L CB 0.792 42.812 42.059 -0.064 0.000 1.277 60 L HN 0.889 nan 8.230 nan 0.000 0.433 61 A N 1.386 124.203 122.820 -0.005 0.000 2.855 61 A HA -0.142 4.178 4.320 0.000 0.000 0.246 61 A C 1.581 179.157 177.584 -0.014 0.000 1.871 61 A CA 0.184 52.221 52.037 0.001 0.000 1.569 61 A CB -0.641 18.356 19.000 -0.004 0.000 0.836 61 A HN 0.788 nan 8.150 nan 0.000 0.625 62 D N 0.244 120.637 120.400 -0.012 0.000 2.204 62 D HA -0.205 4.435 4.640 0.000 0.000 0.189 62 D C 1.696 177.999 176.300 0.004 0.000 1.006 62 D CA 2.252 56.243 54.000 -0.014 0.000 0.855 62 D CB -0.045 40.751 40.800 -0.006 0.000 0.946 62 D HN 0.259 nan 8.370 nan 0.000 0.448 63 V N 0.330 120.257 119.914 0.021 0.000 2.307 63 V HA -0.210 3.910 4.120 0.000 0.000 0.245 63 V C 2.689 178.815 176.094 0.052 0.000 1.045 63 V CA 2.068 64.391 62.300 0.040 0.000 1.024 63 V CB -0.723 31.122 31.823 0.037 0.000 0.651 63 V HN 0.347 nan 8.190 nan 0.000 0.449 64 Q N 0.075 119.896 119.800 0.034 0.000 2.170 64 Q HA -0.201 4.139 4.340 0.000 0.000 0.203 64 Q C 2.165 178.175 176.000 0.018 0.000 0.976 64 Q CA 1.722 57.538 55.803 0.021 0.000 0.858 64 Q CB -0.266 28.459 28.738 -0.022 0.000 0.907 64 Q HN 0.645 nan 8.270 nan 0.000 0.433 65 A N 0.453 123.269 122.820 -0.007 0.000 2.070 65 A HA -0.123 4.197 4.320 0.000 0.000 0.220 65 A C 1.851 179.466 177.584 0.053 0.000 1.159 65 A CA 0.808 52.815 52.037 -0.049 0.000 0.656 65 A CB -0.294 18.629 19.000 -0.128 0.000 0.800 65 A HN 0.418 nan 8.150 nan 0.000 0.453 66 L N 0.161 121.452 121.223 0.114 0.000 2.341 66 L HA -0.062 4.278 4.340 0.000 0.000 0.214 66 L C 2.635 179.702 176.870 0.328 0.000 1.115 66 L CA 2.077 57.040 54.840 0.206 0.000 0.820 66 L CB -1.634 40.532 42.059 0.178 0.000 0.944 66 L HN 0.664 nan 8.230 nan 0.000 0.452 67 T N -4.525 110.214 114.554 0.310 0.000 3.139 67 T HA -0.129 4.221 4.350 0.000 0.000 0.267 67 T C 1.154 176.190 174.700 0.560 0.000 1.164 67 T CA 1.295 63.654 62.100 0.431 0.000 1.075 67 T CB 0.017 69.116 68.868 0.385 0.000 0.904 67 T HN 0.135 nan 8.240 nan 0.000 0.540 68 D N -0.249 120.413 120.400 0.437 0.000 2.318 68 D HA 0.117 4.757 4.640 0.000 0.000 0.294 68 D C 0.733 177.057 176.300 0.039 0.000 1.091 68 D CA 0.011 54.214 54.000 0.338 0.000 0.883 68 D CB 0.493 41.587 40.800 0.491 0.000 1.545 68 D HN 0.607 nan 8.370 nan 0.000 0.513 69 H N 0.280 119.307 119.070 -0.072 0.000 2.505 69 H HA 0.136 4.692 4.556 0.000 0.000 0.260 69 H C 0.624 175.866 175.328 -0.142 0.000 1.168 69 H CA -0.179 55.769 56.048 -0.167 0.000 0.945 69 H CB 0.104 29.829 29.762 -0.062 0.000 1.800 69 H HN 0.135 nan 8.280 nan 0.000 0.586 70 F N 1.444 121.483 119.950 0.148 0.000 2.333 70 F HA -0.124 4.403 4.527 0.000 0.000 0.300 70 F C 1.743 177.585 175.800 0.070 0.000 1.083 70 F CA 0.715 58.774 58.000 0.098 0.000 1.395 70 F CB -0.153 38.896 39.000 0.082 0.000 1.056 70 F HN 0.080 nan 8.300 nan 0.000 0.529 71 D N 0.606 120.860 120.400 -0.243 0.000 2.350 71 D HA -0.019 4.621 4.640 0.000 0.000 0.213 71 D C 0.546 176.823 176.300 -0.037 0.000 1.031 71 D CA 0.133 54.099 54.000 -0.056 0.000 0.861 71 D CB -0.330 40.372 40.800 -0.163 0.000 0.926 71 D HN 0.377 nan 8.370 nan 0.000 0.520 72 R N 1.120 121.596 120.500 -0.039 0.000 2.886 72 R HA 0.267 4.607 4.340 0.000 0.000 0.306 72 R C -1.809 174.527 176.300 0.060 0.000 1.300 72 R CA -1.153 54.954 56.100 0.012 0.000 1.441 72 R CB 1.053 31.355 30.300 0.004 0.000 1.328 72 R HN 0.050 nan 8.270 nan 0.000 0.629 73 P HA -0.224 nan 4.420 nan 0.000 0.216 73 P C 0.469 177.792 177.300 0.040 0.000 1.150 73 P CA 1.305 64.442 63.100 0.061 0.000 0.837 73 P CB 0.498 32.236 31.700 0.064 0.000 0.786 74 E N 0.364 120.584 120.200 0.034 0.000 2.058 74 E HA -0.214 4.136 4.350 0.000 0.000 0.194 74 E C 2.254 178.866 176.600 0.020 0.000 0.997 74 E CA 0.975 57.389 56.400 0.023 0.000 0.801 74 E CB -0.656 29.056 29.700 0.021 0.000 0.746 74 E HN 0.407 nan 8.360 nan 0.000 0.450 75 Q N 0.582 120.400 119.800 0.031 0.000 2.045 75 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 75 Q C 2.355 178.357 176.000 0.003 0.000 0.991 75 Q CA 1.850 57.673 55.803 0.033 0.000 0.851 75 Q CB -0.010 28.778 28.738 0.084 0.000 0.911 75 Q HN 0.142 nan 8.270 nan 0.000 0.418 76 V N 0.889 120.800 119.914 -0.005 0.000 2.237 76 V HA -0.294 3.826 4.120 0.000 0.000 0.245 76 V C 2.560 178.633 176.094 -0.034 0.000 1.046 76 V CA 2.233 64.507 62.300 -0.043 0.000 1.007 76 V CB -0.871 30.931 31.823 -0.035 0.000 0.638 76 V HN 0.425 nan 8.190 nan 0.000 0.445 77 R N 0.392 120.883 120.500 -0.014 0.000 2.113 77 R HA -0.275 4.065 4.340 0.000 0.000 0.244 77 R C 2.246 178.534 176.300 -0.021 0.000 1.142 77 R CA 2.534 58.626 56.100 -0.013 0.000 0.953 77 R CB -0.389 29.911 30.300 -0.001 0.000 0.860 77 R HN 0.664 nan 8.270 nan 0.000 0.438 78 E N -0.134 120.056 120.200 -0.016 0.000 2.110 78 E HA -0.149 4.201 4.350 0.000 0.000 0.193 78 E C 1.582 178.162 176.600 -0.033 0.000 0.988 78 E CA 1.172 57.561 56.400 -0.017 0.000 0.804 78 E CB -0.107 29.589 29.700 -0.008 0.000 0.745 78 E HN 0.491 nan 8.360 nan 0.000 0.458 79 N N 0.418 119.091 118.700 -0.045 0.000 2.467 79 N HA -0.037 4.703 4.740 0.000 0.000 0.184 79 N C 1.665 177.113 175.510 -0.103 0.000 1.106 79 N CA 0.281 53.290 53.050 -0.069 0.000 0.892 79 N CB 0.530 38.974 38.487 -0.071 0.000 0.969 79 N HN 0.022 nan 8.380 nan 0.000 0.454 80 V N 1.030 120.890 119.914 -0.091 0.000 2.270 80 V HA -0.169 3.952 4.120 0.000 0.000 0.245 80 V C 2.300 178.321 176.094 -0.121 0.000 1.043 80 V CA 1.117 63.351 62.300 -0.110 0.000 1.014 80 V CB -0.345 31.433 31.823 -0.075 0.000 0.645 80 V HN 0.163 nan 8.190 nan 0.000 0.447 81 L N 0.434 121.610 121.223 -0.079 0.000 2.083 81 L HA -0.044 4.296 4.340 0.000 0.000 0.209 81 L C 2.515 179.337 176.870 -0.079 0.000 1.083 81 L CA 2.132 56.936 54.840 -0.060 0.000 0.752 81 L CB -1.313 40.728 42.059 -0.029 0.000 0.899 81 L HN 0.302 nan 8.230 nan 0.000 0.433 82 A N -1.579 121.190 122.820 -0.085 0.000 1.930 82 A HA -0.116 4.204 4.320 0.000 0.000 0.217 82 A C 2.352 179.848 177.584 -0.147 0.000 1.175 82 A CA 1.708 53.693 52.037 -0.086 0.000 0.627 82 A CB -0.733 18.229 19.000 -0.062 0.000 0.815 82 A HN 0.211 nan 8.150 nan 0.000 0.443 83 V N -0.265 119.512 119.914 -0.229 0.000 2.453 83 V HA -0.168 3.952 4.120 0.000 0.000 0.247 83 V C 3.028 178.771 176.094 -0.585 0.000 1.048 83 V CA 1.642 63.697 62.300 -0.409 0.000 1.049 83 V CB -1.008 30.519 31.823 -0.492 0.000 0.672 83 V HN 0.597 nan 8.190 nan 0.000 0.457 84 A N -0.342 122.229 122.820 -0.415 0.000 1.908 84 A HA -0.204 4.116 4.320 0.000 0.000 0.218 84 A C 2.280 179.809 177.584 -0.093 0.000 1.181 84 A CA 1.951 53.865 52.037 -0.204 0.000 0.627 84 A CB -0.556 18.448 19.000 0.005 0.000 0.818 84 A HN 0.469 nan 8.150 nan 0.000 0.445 85 L N -0.675 120.477 121.223 -0.118 0.000 2.017 85 L HA -0.206 4.134 4.340 0.000 0.000 0.208 85 L C 2.040 178.855 176.870 -0.091 0.000 1.073 85 L CA 2.259 57.035 54.840 -0.106 0.000 0.745 85 L CB -0.604 41.424 42.059 -0.052 0.000 0.894 85 L HN 0.348 nan 8.230 nan 0.000 0.432 86 D N -0.581 119.763 120.400 -0.093 0.000 2.116 86 D HA -0.260 4.381 4.640 0.000 0.000 0.193 86 D C 2.079 178.412 176.300 0.056 0.000 0.998 86 D CA 1.547 55.526 54.000 -0.034 0.000 0.836 86 D CB -0.412 40.344 40.800 -0.073 0.000 0.951 86 D HN 0.438 nan 8.370 nan 0.000 0.449 87 Y N 0.613 120.865 120.300 -0.080 0.000 2.081 87 Y HA -0.235 4.315 4.550 0.000 0.000 0.280 87 Y C 2.652 178.452 175.900 -0.166 0.000 1.163 87 Y CA 0.354 58.408 58.100 -0.078 0.000 1.135 87 Y CB -0.230 38.247 38.460 0.030 0.000 0.970 87 Y HN -0.023 nan 8.280 nan 0.000 0.498 88 L N -0.542 120.601 121.223 -0.133 0.000 2.046 88 L HA -0.242 4.098 4.340 0.000 0.000 0.208 88 L C 2.751 179.511 176.870 -0.184 0.000 1.077 88 L CA 1.014 55.601 54.840 -0.421 0.000 0.747 88 L CB -0.753 40.710 42.059 -0.993 0.000 0.896 88 L HN 0.187 nan 8.230 nan 0.000 0.432 89 A N -0.161 122.613 122.820 -0.077 0.000 2.067 89 A HA -0.039 4.281 4.320 0.000 0.000 0.219 89 A C 2.335 179.935 177.584 0.026 0.000 1.158 89 A CA 1.406 53.461 52.037 0.030 0.000 0.661 89 A CB -0.509 18.518 19.000 0.045 0.000 0.801 89 A HN 0.399 nan 8.150 nan 0.000 0.452 90 A N -2.004 120.824 122.820 0.013 0.000 2.238 90 A HA 0.419 4.739 4.320 0.000 0.000 0.208 90 A C 1.665 179.246 177.584 -0.005 0.000 1.177 90 A CA 1.275 53.324 52.037 0.019 0.000 0.804 90 A CB -0.578 18.441 19.000 0.032 0.000 0.823 90 A HN 1.720 nan 8.150 nan 0.000 0.482 91 G N -2.184 106.603 108.800 -0.022 0.000 2.205 91 G HA2 -0.099 3.861 3.960 0.000 0.000 0.180 91 G HA3 -0.099 3.861 3.960 0.000 0.000 0.180 91 G C -0.272 174.591 174.900 -0.063 0.000 1.004 91 G CA -0.150 44.932 45.100 -0.030 0.000 0.670 91 G HN 0.226 nan 8.290 nan 0.000 0.496 92 L N 2.017 123.180 121.223 -0.100 0.000 2.319 92 L HA 0.560 4.900 4.340 0.000 0.000 0.280 92 L C 0.010 176.770 176.870 -0.184 0.000 1.099 92 L CA -0.720 54.045 54.840 -0.125 0.000 0.828 92 L CB 1.233 43.222 42.059 -0.118 0.000 1.150 92 L HN 0.252 nan 8.230 nan 0.000 0.442 93 D N 5.537 125.865 120.400 -0.120 0.000 2.274 93 D HA 0.285 4.925 4.640 0.000 0.000 0.239 93 D C -1.786 174.465 176.300 -0.083 0.000 1.104 93 D CA -2.086 51.850 54.000 -0.107 0.000 0.840 93 D CB 1.804 42.575 40.800 -0.048 0.000 1.100 93 D HN 0.213 nan 8.370 nan 0.000 0.477 94 P HA -0.171 nan 4.420 nan 0.000 0.218 94 P C 0.702 178.054 177.300 0.087 0.000 1.146 94 P CA 1.184 64.309 63.100 0.041 0.000 0.820 94 P CB 0.322 32.018 31.700 -0.007 0.000 0.778 95 Q N -1.271 118.543 119.800 0.023 0.000 2.432 95 Q HA 0.023 4.363 4.340 0.000 0.000 0.205 95 Q C 1.344 177.339 176.000 -0.009 0.000 0.945 95 Q CA 1.069 56.878 55.803 0.011 0.000 0.924 95 Q CB -0.042 28.698 28.738 0.003 0.000 1.016 95 Q HN 0.271 nan 8.270 nan 0.000 0.503 96 K N -1.339 119.051 120.400 -0.015 0.000 2.477 96 K HA 0.165 4.485 4.320 0.000 0.000 0.208 96 K C -0.059 176.494 176.600 -0.079 0.000 1.117 96 K CA 0.187 56.448 56.287 -0.044 0.000 1.039 96 K CB 1.465 33.942 32.500 -0.039 0.000 0.937 96 K HN -0.027 nan 8.250 nan 0.000 0.570 97 T N 0.395 114.920 114.554 -0.049 0.000 2.881 97 T HA 0.263 4.613 4.350 0.000 0.000 0.290 97 T C -0.821 173.776 174.700 -0.172 0.000 1.000 97 T CA -0.428 61.607 62.100 -0.109 0.000 0.978 97 T CB 1.707 70.567 68.868 -0.014 0.000 0.997 97 T HN -0.123 nan 8.240 nan 0.000 0.443 98 T N 4.100 118.378 114.554 -0.461 0.000 2.738 98 T HA 0.359 4.709 4.350 0.000 0.000 0.298 98 T C 0.065 174.485 174.700 -0.466 0.000 0.962 98 T CA -0.439 61.338 62.100 -0.539 0.000 0.972 98 T CB -0.177 68.118 68.868 -0.954 0.000 0.928 98 T HN 0.839 nan 8.240 nan 0.000 0.474 99 C N 5.373 124.333 119.300 -0.566 0.000 2.347 99 C HA 0.709 5.169 4.460 0.000 0.000 0.353 99 C C -0.151 174.627 174.990 -0.353 0.000 1.273 99 C CA -0.236 58.441 59.018 -0.568 0.000 1.861 99 C CB -1.131 25.855 27.740 -1.255 0.000 2.420 99 C HN 0.717 nan 8.230 nan 0.000 0.542 100 V N 6.879 126.666 119.914 -0.211 0.000 2.577 100 V HA 0.383 4.503 4.120 0.000 0.000 0.303 100 V C -0.115 175.944 176.094 -0.059 0.000 1.042 100 V CA -0.609 61.622 62.300 -0.114 0.000 0.872 100 V CB 1.546 33.311 31.823 -0.097 0.000 0.998 100 V HN 0.703 nan 8.190 nan 0.000 0.423 101 V N 5.102 124.995 119.914 -0.035 0.000 2.389 101 V HA 0.186 4.306 4.120 0.000 0.000 0.264 101 V C 1.280 177.390 176.094 0.027 0.000 1.049 101 V CA 0.448 62.738 62.300 -0.017 0.000 0.932 101 V CB 1.199 33.006 31.823 -0.027 0.000 1.011 101 V HN 1.070 nan 8.190 nan 0.000 0.475 102 Q N 4.124 123.948 119.800 0.040 0.000 2.096 102 Q HA -0.218 4.122 4.340 0.000 0.000 0.208 102 Q C 2.113 178.141 176.000 0.046 0.000 0.993 102 Q CA 2.693 58.538 55.803 0.070 0.000 0.862 102 Q CB -0.069 28.704 28.738 0.059 0.000 0.915 102 Q HN 1.100 nan 8.270 nan 0.000 0.416 103 S N -0.561 115.154 115.700 0.026 0.000 2.419 103 S HA -0.089 4.381 4.470 0.000 0.000 0.235 103 S C 1.693 176.301 174.600 0.014 0.000 1.019 103 S CA 0.945 59.155 58.200 0.017 0.000 0.982 103 S CB -0.239 62.969 63.200 0.013 0.000 0.789 103 S HN 0.458 nan 8.310 nan 0.000 0.490 104 A N 0.351 123.183 122.820 0.019 0.000 2.302 104 A HA 0.559 4.879 4.320 0.000 0.000 0.219 104 A C 0.545 178.143 177.584 0.024 0.000 1.243 104 A CA -0.094 51.953 52.037 0.017 0.000 0.856 104 A CB 0.015 19.023 19.000 0.014 0.000 0.893 104 A HN 0.428 nan 8.150 nan 0.000 0.491 105 V N 1.762 121.693 119.914 0.029 0.000 2.313 105 V HA 0.175 4.295 4.120 0.000 0.000 0.262 105 V C -1.632 174.447 176.094 -0.025 0.000 1.011 105 V CA -0.854 61.456 62.300 0.018 0.000 0.858 105 V CB 1.276 33.144 31.823 0.074 0.000 1.104 105 V HN 0.307 nan 8.190 nan 0.000 0.456 106 P HA -0.167 nan 4.420 nan 0.000 0.221 106 P C 1.146 178.394 177.300 -0.087 0.000 1.145 106 P CA 1.119 64.189 63.100 -0.049 0.000 0.795 106 P CB 0.738 32.416 31.700 -0.036 0.000 0.775 107 E N 0.010 120.150 120.200 -0.099 0.000 2.209 107 E HA -0.131 4.220 4.350 0.000 0.000 0.196 107 E C 2.112 178.591 176.600 -0.202 0.000 0.993 107 E CA 0.938 57.252 56.400 -0.143 0.000 0.819 107 E CB -0.892 28.715 29.700 -0.156 0.000 0.745 107 E HN 0.319 nan 8.360 nan 0.000 0.477 108 L N -0.498 120.610 121.223 -0.192 0.000 2.109 108 L HA -0.064 4.276 4.340 0.000 0.000 0.207 108 L C 2.380 179.134 176.870 -0.193 0.000 1.086 108 L CA 0.959 55.672 54.840 -0.212 0.000 0.760 108 L CB -0.557 41.422 42.059 -0.133 0.000 0.910 108 L HN 0.144 nan 8.230 nan 0.000 0.437 109 A N 0.020 122.751 122.820 -0.149 0.000 1.898 109 A HA -0.223 4.097 4.320 0.000 0.000 0.216 109 A C 2.277 179.723 177.584 -0.230 0.000 1.181 109 A CA 1.564 53.515 52.037 -0.144 0.000 0.620 109 A CB -0.438 18.503 19.000 -0.097 0.000 0.819 109 A HN 0.439 nan 8.150 nan 0.000 0.442 110 E N -0.550 119.492 120.200 -0.263 0.000 2.023 110 E HA -0.237 4.113 4.350 0.000 0.000 0.196 110 E C 1.888 178.111 176.600 -0.628 0.000 1.003 110 E CA 1.579 57.731 56.400 -0.413 0.000 0.809 110 E CB -0.234 29.305 29.700 -0.268 0.000 0.755 110 E HN 0.418 nan 8.360 nan 0.000 0.449 111 L N 0.922 121.884 121.223 -0.436 0.000 2.191 111 L HA -0.134 4.206 4.340 0.000 0.000 0.212 111 L C 2.183 178.732 176.870 -0.535 0.000 1.103 111 L CA 1.882 56.437 54.840 -0.475 0.000 0.769 111 L CB -0.638 41.087 42.059 -0.556 0.000 0.908 111 L HN 0.139 nan 8.230 nan 0.000 0.438 112 T N -1.457 112.876 114.554 -0.367 0.000 2.737 112 T HA -0.142 4.208 4.350 0.000 0.000 0.265 112 T C 1.986 176.638 174.700 -0.080 0.000 1.038 112 T CA 1.527 63.520 62.100 -0.178 0.000 1.144 112 T CB -0.345 68.464 68.868 -0.098 0.000 0.866 112 T HN 0.185 nan 8.240 nan 0.000 0.434 113 V N 0.633 120.430 119.914 -0.195 0.000 2.287 113 V HA -0.233 3.888 4.120 0.000 0.000 0.248 113 V C 2.073 178.179 176.094 0.021 0.000 1.053 113 V CA 1.687 63.907 62.300 -0.134 0.000 1.027 113 V CB -0.885 30.782 31.823 -0.261 0.000 0.646 113 V HN 0.629 nan 8.190 nan 0.000 0.447 114 Y N -1.802 118.536 120.300 0.063 0.000 2.165 114 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 114 Y C 2.447 178.566 175.900 0.366 0.000 1.155 114 Y CA 1.253 59.454 58.100 0.167 0.000 1.164 114 Y CB -0.394 38.149 38.460 0.139 0.000 0.978 114 Y HN 0.174 nan 8.280 nan 0.000 0.513 115 F N -0.043 120.048 119.950 0.235 0.000 2.216 115 F HA -0.186 4.341 4.527 0.000 0.000 0.300 115 F C 2.061 177.934 175.800 0.121 0.000 1.085 115 F CA 0.809 58.911 58.000 0.171 0.000 1.326 115 F CB -1.094 37.958 39.000 0.087 0.000 1.027 115 F HN 0.062 nan 8.300 nan 0.000 0.497 116 L N -0.434 120.962 121.223 0.289 0.000 2.261 116 L HA -0.257 4.083 4.340 0.000 0.000 0.216 116 L C 1.611 178.571 176.870 0.151 0.000 1.114 116 L CA 1.298 56.243 54.840 0.175 0.000 0.777 116 L CB -0.723 41.414 42.059 0.131 0.000 0.910 116 L HN 0.222 nan 8.230 nan 0.000 0.440 117 N N -0.365 118.448 118.700 0.188 0.000 2.457 117 N HA -0.033 4.707 4.740 0.000 0.000 0.180 117 N C 1.346 176.921 175.510 0.109 0.000 1.050 117 N CA 0.359 53.499 53.050 0.151 0.000 0.906 117 N CB 0.159 38.761 38.487 0.191 0.000 0.968 117 N HN 0.324 nan 8.380 nan 0.000 0.445 118 L N 0.464 121.751 121.223 0.106 0.000 2.611 118 L HA 0.268 4.608 4.340 0.000 0.000 0.229 118 L C 0.051 176.892 176.870 -0.048 0.000 1.137 118 L CA -0.081 54.769 54.840 0.017 0.000 0.901 118 L CB 0.266 42.321 42.059 -0.007 0.000 1.098 118 L HN -0.014 nan 8.230 nan 0.000 0.456 119 V N -0.761 119.143 119.914 -0.017 0.000 3.049 119 V HA 0.472 4.592 4.120 0.000 0.000 0.309 119 V C -0.192 175.913 176.094 0.019 0.000 1.148 119 V CA -0.447 61.823 62.300 -0.050 0.000 0.990 119 V CB 2.658 34.446 31.823 -0.058 0.000 1.039 119 V HN 0.273 nan 8.190 nan 0.000 0.430 120 T N 1.978 116.554 114.554 0.036 0.000 2.918 120 T HA 0.438 4.788 4.350 0.000 0.000 0.283 120 T C 1.009 175.798 174.700 0.149 0.000 1.001 120 T CA 0.062 62.214 62.100 0.087 0.000 1.041 120 T CB 1.544 70.461 68.868 0.082 0.000 1.028 120 T HN 0.519 nan 8.240 nan 0.000 0.511 121 V N 1.863 121.873 119.914 0.161 0.000 2.427 121 V HA -0.127 3.993 4.120 0.000 0.000 0.248 121 V C 2.926 179.175 176.094 0.259 0.000 1.051 121 V CA 2.106 64.554 62.300 0.247 0.000 1.048 121 V CB -1.022 30.896 31.823 0.160 0.000 0.666 121 V HN 1.015 nan 8.190 nan 0.000 0.456 122 S N -1.638 114.163 115.700 0.170 0.000 2.423 122 S HA -0.176 4.294 4.470 0.000 0.000 0.231 122 S C 1.941 176.617 174.600 0.128 0.000 1.014 122 S CA 0.960 59.242 58.200 0.137 0.000 0.965 122 S CB -0.391 62.867 63.200 0.097 0.000 0.785 122 S HN 0.695 nan 8.310 nan 0.000 0.495 123 H N 0.846 119.947 119.070 0.052 0.000 2.448 123 H HA 0.199 4.755 4.556 0.000 0.000 0.292 123 H C 1.881 177.196 175.328 -0.021 0.000 1.035 123 H CA 0.785 56.840 56.048 0.010 0.000 1.349 123 H CB -0.062 29.696 29.762 -0.007 0.000 1.425 123 H HN 0.314 nan 8.280 nan 0.000 0.539 124 L N 0.360 121.633 121.223 0.085 0.000 2.141 124 L HA -0.119 4.221 4.340 0.000 0.000 0.209 124 L C 2.782 179.546 176.870 -0.177 0.000 1.094 124 L CA 0.895 55.645 54.840 -0.149 0.000 0.763 124 L CB -0.264 41.628 42.059 -0.279 0.000 0.908 124 L HN 0.139 nan 8.230 nan 0.000 0.437 125 R N 0.853 121.424 120.500 0.120 0.000 2.189 125 R HA -0.167 4.173 4.340 0.000 0.000 0.223 125 R C 1.894 178.228 176.300 0.056 0.000 1.092 125 R CA 1.051 57.280 56.100 0.215 0.000 0.989 125 R CB 0.086 30.530 30.300 0.240 0.000 0.876 125 R HN 0.540 nan 8.270 nan 0.000 0.457 126 Q N -0.244 119.524 119.800 -0.054 0.000 2.222 126 Q HA 0.081 4.421 4.340 0.000 0.000 0.206 126 Q C -0.473 175.450 176.000 -0.129 0.000 0.877 126 Q CA -0.371 55.378 55.803 -0.091 0.000 0.958 126 Q CB 0.078 28.735 28.738 -0.135 0.000 1.075 126 Q HN 0.021 nan 8.270 nan 0.000 0.483 127 N N 2.870 121.489 118.700 -0.136 0.000 2.420 127 N HA 0.047 4.787 4.740 0.000 0.000 0.262 127 N C -1.509 173.963 175.510 -0.063 0.000 1.144 127 N CA -1.585 51.384 53.050 -0.135 0.000 0.952 127 N CB 1.341 39.711 38.487 -0.195 0.000 1.081 127 N HN 0.065 nan 8.380 nan 0.000 0.480 128 P HA -0.101 nan 4.420 nan 0.000 0.217 128 P C 0.988 178.305 177.300 0.029 0.000 1.150 128 P CA 1.356 64.456 63.100 0.000 0.000 0.832 128 P CB 0.268 31.968 31.700 -0.002 0.000 0.787 129 T N 0.389 114.957 114.554 0.024 0.000 2.737 129 T HA -0.088 4.262 4.350 0.000 0.000 0.265 129 T C 1.931 176.700 174.700 0.115 0.000 1.038 129 T CA 1.243 63.384 62.100 0.068 0.000 1.144 129 T CB -1.079 67.828 68.868 0.065 0.000 0.866 129 T HN -0.071 nan 8.240 nan 0.000 0.434 130 V N 1.287 121.232 119.914 0.053 0.000 2.515 130 V HA -0.093 4.027 4.120 0.000 0.000 0.250 130 V C 2.377 178.607 176.094 0.226 0.000 1.058 130 V CA 1.871 64.243 62.300 0.120 0.000 1.064 130 V CB -0.451 31.287 31.823 -0.141 0.000 0.675 130 V HN 0.385 nan 8.190 nan 0.000 0.461 131 K N -0.443 120.039 120.400 0.137 0.000 2.148 131 K HA -0.054 4.266 4.320 0.000 0.000 0.204 131 K C 2.106 178.795 176.600 0.148 0.000 1.050 131 K CA 1.349 57.727 56.287 0.150 0.000 0.942 131 K CB -0.297 32.260 32.500 0.094 0.000 0.724 131 K HN 0.585 nan 8.250 nan 0.000 0.446 132 A N 1.196 124.095 122.820 0.132 0.000 1.854 132 A HA -0.141 4.179 4.320 0.000 0.000 0.214 132 A C 1.828 179.495 177.584 0.139 0.000 1.192 132 A CA 1.383 53.487 52.037 0.112 0.000 0.611 132 A CB -0.459 18.598 19.000 0.094 0.000 0.832 132 A HN 0.374 nan 8.150 nan 0.000 0.442 133 E N -0.232 120.095 120.200 0.212 0.000 2.085 133 E HA -0.186 4.164 4.350 0.000 0.000 0.194 133 E C 1.863 178.577 176.600 0.190 0.000 0.994 133 E CA 1.302 57.856 56.400 0.256 0.000 0.801 133 E CB -0.301 29.695 29.700 0.495 0.000 0.743 133 E HN 0.679 nan 8.360 nan 0.000 0.453 134 I N 0.727 121.466 120.570 0.282 0.000 2.226 134 I HA -0.274 3.896 4.170 0.000 0.000 0.245 134 I C 2.498 178.676 176.117 0.101 0.000 1.100 134 I CA 0.949 62.399 61.300 0.251 0.000 1.374 134 I CB -0.298 37.916 38.000 0.357 0.000 1.057 134 I HN 0.110 nan 8.210 nan 0.000 0.413 135 A N -0.094 122.780 122.820 0.090 0.000 1.930 135 A HA -0.262 4.058 4.320 0.000 0.000 0.217 135 A C 2.208 179.783 177.584 -0.014 0.000 1.175 135 A CA 1.598 53.660 52.037 0.042 0.000 0.627 135 A CB -0.530 18.500 19.000 0.051 0.000 0.815 135 A HN 0.378 nan 8.150 nan 0.000 0.443 136 Q N 0.126 119.914 119.800 -0.019 0.000 2.124 136 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 136 Q C 1.669 177.584 176.000 -0.142 0.000 0.977 136 Q CA 1.923 57.693 55.803 -0.054 0.000 0.850 136 Q CB -0.221 28.504 28.738 -0.022 0.000 0.901 136 Q HN 0.656 nan 8.270 nan 0.000 0.429 137 K N -1.219 119.025 120.400 -0.260 0.000 2.487 137 K HA 0.143 4.463 4.320 0.000 0.000 0.192 137 K C 0.722 177.033 176.600 -0.481 0.000 1.027 137 K CA 0.487 56.466 56.287 -0.515 0.000 1.054 137 K CB 0.130 32.006 32.500 -1.040 0.000 0.824 137 K HN 0.385 nan 8.250 nan 0.000 0.510 138 G N 1.067 109.720 108.800 -0.246 0.000 2.203 138 G HA2 -0.301 3.659 3.960 0.000 0.000 0.263 138 G HA3 -0.301 3.659 3.960 0.000 0.000 0.263 138 G C 0.381 175.254 174.900 -0.045 0.000 1.012 138 G CA 0.479 45.508 45.100 -0.118 0.000 0.749 138 G HN 0.249 nan 8.290 nan 0.000 0.512 139 Y N 0.319 120.605 120.300 -0.023 0.000 2.114 139 Y HA 0.245 4.795 4.550 0.000 0.000 0.284 139 Y C 2.566 178.471 175.900 0.007 0.000 1.143 139 Y CA 1.816 59.908 58.100 -0.012 0.000 1.135 139 Y CB -0.832 37.617 38.460 -0.018 0.000 0.980 139 Y HN 1.289 nan 8.280 nan 0.000 0.499 140 G N -0.151 108.764 108.800 0.192 0.000 2.553 140 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 140 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 140 G C 0.863 175.823 174.900 0.100 0.000 1.277 140 G CA 0.174 45.342 45.100 0.114 0.000 0.910 140 G HN 0.224 nan 8.290 nan 0.000 0.576 141 E N 0.929 121.161 120.200 0.053 0.000 2.401 141 E HA -0.066 4.285 4.350 0.000 0.000 0.199 141 E C 2.000 178.598 176.600 -0.004 0.000 1.023 141 E CA 0.530 56.938 56.400 0.014 0.000 0.859 141 E CB -0.092 29.605 29.700 -0.005 0.000 0.780 141 E HN 0.436 nan 8.360 nan 0.000 0.523 142 R N 0.886 121.404 120.500 0.029 0.000 4.464 142 R HA 0.122 4.463 4.340 0.000 0.000 0.229 142 R C -0.249 176.015 176.300 -0.060 0.000 1.916 142 R CA -0.167 55.935 56.100 0.004 0.000 1.601 142 R CB 0.033 30.359 30.300 0.043 0.000 1.315 142 R HN -0.145 nan 8.270 nan 0.000 0.725 143 V N 2.344 122.199 119.914 -0.098 0.000 2.461 143 V HA 0.159 4.279 4.120 0.000 0.000 0.275 143 V C -1.805 174.152 176.094 -0.229 0.000 1.047 143 V CA -2.005 60.145 62.300 -0.249 0.000 0.955 143 V CB 0.998 32.843 31.823 0.036 0.000 0.988 143 V HN 0.205 nan 8.190 nan 0.000 0.471 144 P HA 0.162 nan 4.420 nan 0.000 0.268 144 P C 0.692 178.021 177.300 0.049 0.000 1.204 144 P CA 0.024 63.043 63.100 -0.134 0.000 0.768 144 P CB 0.889 32.542 31.700 -0.080 0.000 0.842 145 A N 3.960 126.794 122.820 0.023 0.000 1.908 145 A HA -0.137 4.184 4.320 0.000 0.000 0.218 145 A C 2.310 180.009 177.584 0.192 0.000 1.181 145 A CA 2.184 54.284 52.037 0.104 0.000 0.627 145 A CB -1.723 17.299 19.000 0.037 0.000 0.818 145 A HN 0.642 nan 8.150 nan 0.000 0.445 146 G N -1.562 107.330 108.800 0.152 0.000 2.442 146 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 146 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 146 G C 1.443 176.504 174.900 0.268 0.000 1.141 146 G CA 1.192 46.403 45.100 0.184 0.000 0.763 146 G HN 0.490 nan 8.290 nan 0.000 0.554 147 F N 0.359 120.439 119.950 0.217 0.000 2.098 147 F HA 0.144 4.671 4.527 0.000 0.000 0.294 147 F C 2.206 178.205 175.800 0.332 0.000 1.107 147 F CA 1.113 59.307 58.000 0.323 0.000 1.234 147 F CB -0.383 38.776 39.000 0.265 0.000 1.002 147 F HN 0.133 nan 8.300 nan 0.000 0.472 148 F N -0.022 120.101 119.950 0.288 0.000 2.236 148 F HA -0.207 4.320 4.527 0.000 0.000 0.302 148 F C 1.629 177.414 175.800 -0.025 0.000 1.073 148 F CA 1.456 59.540 58.000 0.139 0.000 1.336 148 F CB -0.301 38.770 39.000 0.117 0.000 1.040 148 F HN -0.156 nan 8.300 nan 0.000 0.507 149 V N 0.225 120.146 119.914 0.012 0.000 3.647 149 V HA -0.117 4.003 4.120 0.000 0.000 0.279 149 V C 1.537 177.567 176.094 -0.106 0.000 1.314 149 V CA 0.630 62.885 62.300 -0.075 0.000 1.125 149 V CB -0.974 30.913 31.823 0.108 0.000 0.907 149 V HN 0.628 nan 8.190 nan 0.000 0.434 150 Y N 1.009 121.208 120.300 -0.169 0.000 2.315 150 Y HA -0.102 4.448 4.550 0.000 0.000 0.288 150 Y C -0.557 175.269 175.900 -0.124 0.000 1.154 150 Y CA 1.188 59.194 58.100 -0.155 0.000 1.229 150 Y CB -1.852 36.458 38.460 -0.250 0.000 0.980 150 Y HN 0.342 nan 8.280 nan 0.000 0.540 151 P HA -0.196 nan 4.420 nan 0.000 0.218 151 P C 2.078 179.323 177.300 -0.093 0.000 1.149 151 P CA 2.117 65.001 63.100 -0.360 0.000 0.817 151 P CB -0.116 31.308 31.700 -0.461 0.000 0.785 152 V N -2.149 117.729 119.914 -0.061 0.000 2.591 152 V HA -0.125 3.995 4.120 0.000 0.000 0.249 152 V C 2.338 178.511 176.094 0.132 0.000 1.053 152 V CA 2.189 64.528 62.300 0.065 0.000 1.068 152 V CB -1.385 30.489 31.823 0.086 0.000 0.689 152 V HN 0.111 nan 8.190 nan 0.000 0.462 153 S N -0.011 115.739 115.700 0.084 0.000 2.383 153 S HA -0.305 4.165 4.470 0.000 0.000 0.229 153 S C 2.106 176.763 174.600 0.095 0.000 1.030 153 S CA 2.176 60.424 58.200 0.080 0.000 1.002 153 S CB -0.527 62.727 63.200 0.090 0.000 0.829 153 S HN 0.809 nan 8.310 nan 0.000 0.467 154 Q N 0.178 120.050 119.800 0.119 0.000 2.119 154 Q HA 0.014 4.354 4.340 0.000 0.000 0.201 154 Q C 2.586 178.660 176.000 0.123 0.000 0.972 154 Q CA 1.293 57.170 55.803 0.124 0.000 0.847 154 Q CB -0.411 28.410 28.738 0.138 0.000 0.903 154 Q HN 0.752 nan 8.270 nan 0.000 0.433 155 A N 1.148 124.057 122.820 0.148 0.000 1.933 155 A HA -0.117 4.203 4.320 0.000 0.000 0.218 155 A C 2.291 180.061 177.584 0.309 0.000 1.175 155 A CA 1.543 53.707 52.037 0.212 0.000 0.628 155 A CB -0.649 18.476 19.000 0.209 0.000 0.814 155 A HN 0.392 nan 8.150 nan 0.000 0.444 156 A N 0.089 123.035 122.820 0.211 0.000 1.902 156 A HA -0.181 4.139 4.320 0.000 0.000 0.217 156 A C 1.780 179.297 177.584 -0.111 0.000 1.181 156 A CA 1.843 53.794 52.037 -0.143 0.000 0.623 156 A CB -0.574 18.264 19.000 -0.271 0.000 0.818 156 A HN 0.467 nan 8.150 nan 0.000 0.443 157 D N 0.250 120.658 120.400 0.013 0.000 2.092 157 D HA -0.162 4.478 4.640 0.000 0.000 0.193 157 D C 1.910 178.310 176.300 0.165 0.000 0.994 157 D CA 1.489 55.556 54.000 0.112 0.000 0.828 157 D CB -0.422 40.489 40.800 0.183 0.000 0.963 157 D HN 0.529 nan 8.370 nan 0.000 0.450 158 I N 1.276 121.925 120.570 0.132 0.000 2.076 158 I HA -0.295 3.875 4.170 0.000 0.000 0.237 158 I C 2.571 178.718 176.117 0.050 0.000 1.059 158 I CA 1.370 62.737 61.300 0.112 0.000 1.317 158 I CB -0.385 37.669 38.000 0.091 0.000 1.037 158 I HN -0.069 nan 8.210 nan 0.000 0.398 159 A N 0.630 123.475 122.820 0.041 0.000 1.940 159 A HA -0.172 4.148 4.320 0.000 0.000 0.219 159 A C 2.490 179.978 177.584 -0.162 0.000 1.176 159 A CA 1.952 53.982 52.037 -0.011 0.000 0.631 159 A CB -0.835 18.249 19.000 0.141 0.000 0.814 159 A HN 0.491 nan 8.150 nan 0.000 0.446 160 A N -1.449 121.197 122.820 -0.291 0.000 1.969 160 A HA 0.073 4.394 4.320 0.000 0.000 0.218 160 A C 1.759 179.013 177.584 -0.549 0.000 1.169 160 A CA 1.165 52.918 52.037 -0.474 0.000 0.635 160 A CB -0.618 17.991 19.000 -0.651 0.000 0.810 160 A HN 0.511 nan 8.150 nan 0.000 0.445 161 F N -0.533 119.291 119.950 -0.210 0.000 2.797 161 F HA 0.297 4.824 4.527 0.000 0.000 0.302 161 F C 1.863 177.457 175.800 -0.343 0.000 1.130 161 F CA 0.586 58.376 58.000 -0.350 0.000 1.387 161 F CB 0.119 38.857 39.000 -0.437 0.000 1.107 161 F HN 0.359 nan 8.300 nan 0.000 0.577 162 G N 1.058 109.793 108.800 -0.109 0.000 2.187 162 G HA2 -0.279 3.681 3.960 0.000 0.000 0.261 162 G HA3 -0.279 3.681 3.960 0.000 0.000 0.261 162 G C 0.455 175.321 174.900 -0.057 0.000 1.000 162 G CA -0.018 45.031 45.100 -0.084 0.000 0.718 162 G HN 0.644 nan 8.290 nan 0.000 0.519 163 A N -0.003 122.792 122.820 -0.040 0.000 2.567 163 A HA 0.518 4.839 4.320 0.000 0.000 0.240 163 A C 1.592 179.175 177.584 -0.002 0.000 1.053 163 A CA 1.696 53.721 52.037 -0.019 0.000 0.755 163 A CB 0.155 19.160 19.000 0.008 0.000 0.978 163 A HN 1.578 nan 8.150 nan 0.000 0.507 164 T N 0.602 115.159 114.554 0.004 0.000 3.001 164 T HA 0.394 4.745 4.350 0.000 0.000 0.251 164 T C 0.274 174.981 174.700 0.012 0.000 1.040 164 T CA 0.085 62.190 62.100 0.008 0.000 0.985 164 T CB -0.090 68.783 68.868 0.008 0.000 1.011 164 T HN 0.424 nan 8.240 nan 0.000 0.509 165 L N 1.819 123.051 121.223 0.015 0.000 2.409 165 L HA 0.671 5.012 4.340 0.000 0.000 0.272 165 L C -1.730 175.151 176.870 0.017 0.000 0.980 165 L CA -1.044 53.805 54.840 0.015 0.000 0.826 165 L CB 2.439 44.507 42.059 0.015 0.000 1.268 165 L HN -0.042 nan 8.230 nan 0.000 0.407 166 V N 4.999 124.922 119.914 0.015 0.000 2.445 166 V HA 0.297 4.417 4.120 0.000 0.000 0.283 166 V C -2.283 173.819 176.094 0.013 0.000 1.014 166 V CA -1.546 60.765 62.300 0.017 0.000 0.852 166 V CB 1.635 33.473 31.823 0.024 0.000 1.021 166 V HN 0.629 nan 8.190 nan 0.000 0.435 167 P HA 0.113 nan 4.420 nan 0.000 0.265 167 P C -0.741 176.566 177.300 0.012 0.000 1.187 167 P CA 0.451 63.553 63.100 0.004 0.000 0.766 167 P CB 0.893 32.590 31.700 -0.006 0.000 0.820 168 V N 3.237 123.159 119.914 0.014 0.000 2.777 168 V HA 0.685 4.805 4.120 0.000 0.000 0.306 168 V C 0.025 176.133 176.094 0.024 0.000 1.112 168 V CA -0.461 61.853 62.300 0.023 0.000 0.917 168 V CB 1.807 33.644 31.823 0.024 0.000 1.018 168 V HN 0.677 nan 8.190 nan 0.000 0.426 169 G N 3.593 112.412 108.800 0.032 0.000 2.594 169 G HA2 0.192 4.152 3.960 0.000 0.000 0.243 169 G HA3 0.192 4.152 3.960 0.000 0.000 0.243 169 G C 0.381 175.300 174.900 0.032 0.000 1.229 169 G CA 0.568 45.688 45.100 0.033 0.000 0.843 169 G HN 0.953 nan 8.290 nan 0.000 0.578 170 D N 0.257 120.674 120.400 0.029 0.000 2.149 170 D HA -0.139 4.502 4.640 0.000 0.000 0.194 170 D C 1.944 178.263 176.300 0.031 0.000 1.001 170 D CA 1.939 55.955 54.000 0.026 0.000 0.849 170 D CB 0.040 40.856 40.800 0.026 0.000 0.939 170 D HN 0.563 nan 8.370 nan 0.000 0.449 171 D N -0.126 120.298 120.400 0.040 0.000 2.182 171 D HA -0.159 4.481 4.640 0.000 0.000 0.201 171 D C 1.163 177.493 176.300 0.050 0.000 0.986 171 D CA 0.830 54.859 54.000 0.048 0.000 0.847 171 D CB -0.202 40.634 40.800 0.060 0.000 0.942 171 D HN 0.387 nan 8.370 nan 0.000 0.467 172 Q N -0.210 119.620 119.800 0.050 0.000 2.247 172 Q HA 0.216 4.556 4.340 0.000 0.000 0.205 172 Q C 1.506 177.527 176.000 0.033 0.000 0.896 172 Q CA -0.200 55.634 55.803 0.052 0.000 0.950 172 Q CB 0.379 29.154 28.738 0.062 0.000 1.054 172 Q HN 0.374 nan 8.270 nan 0.000 0.482 173 L N 1.569 122.807 121.223 0.025 0.000 2.027 173 L HA -0.100 4.240 4.340 0.000 0.000 0.206 173 L C -0.518 176.357 176.870 0.008 0.000 1.074 173 L CA 1.083 55.932 54.840 0.016 0.000 0.745 173 L CB -1.216 40.851 42.059 0.014 0.000 0.898 173 L HN 0.207 nan 8.230 nan 0.000 0.433 174 P HA -0.284 nan 4.420 nan 0.000 0.216 174 P C 1.753 179.043 177.300 -0.017 0.000 1.157 174 P CA 1.737 64.828 63.100 -0.014 0.000 0.880 174 P CB -0.232 31.450 31.700 -0.031 0.000 0.791 175 M N -0.473 119.115 119.600 -0.020 0.000 2.086 175 M HA -0.116 4.364 4.480 0.000 0.000 0.261 175 M C 2.088 178.387 176.300 -0.002 0.000 1.067 175 M CA 1.609 56.894 55.300 -0.025 0.000 1.116 175 M CB -1.551 31.044 32.600 -0.009 0.000 1.348 175 M HN -0.119 nan 8.290 nan 0.000 0.407 176 L N 0.927 122.157 121.223 0.011 0.000 2.012 176 L HA -0.225 4.115 4.340 0.000 0.000 0.210 176 L C 2.199 179.072 176.870 0.005 0.000 1.073 176 L CA 2.020 56.868 54.840 0.014 0.000 0.748 176 L CB -1.042 41.027 42.059 0.017 0.000 0.891 176 L HN 0.397 nan 8.230 nan 0.000 0.431 177 E N -0.676 119.527 120.200 0.005 0.000 2.150 177 E HA -0.281 4.069 4.350 0.000 0.000 0.193 177 E C 1.972 178.573 176.600 0.002 0.000 0.985 177 E CA 0.977 57.380 56.400 0.004 0.000 0.814 177 E CB -0.036 29.671 29.700 0.012 0.000 0.752 177 E HN 0.633 nan 8.360 nan 0.000 0.466 178 Q N 0.446 120.248 119.800 0.004 0.000 2.123 178 Q HA -0.103 4.237 4.340 0.000 0.000 0.199 178 Q C 1.924 177.892 176.000 -0.052 0.000 0.966 178 Q CA 1.453 57.254 55.803 -0.003 0.000 0.845 178 Q CB 0.111 28.854 28.738 0.008 0.000 0.907 178 Q HN 0.116 nan 8.270 nan 0.000 0.439 179 T N 0.581 115.114 114.554 -0.035 0.000 2.684 179 T HA -0.166 4.184 4.350 0.000 0.000 0.267 179 T C 1.654 176.311 174.700 -0.071 0.000 1.036 179 T CA 1.625 63.699 62.100 -0.045 0.000 1.148 179 T CB -0.148 68.725 68.868 0.008 0.000 0.863 179 T HN 0.350 nan 8.240 nan 0.000 0.436 180 R N 0.713 121.187 120.500 -0.043 0.000 2.091 180 R HA -0.095 4.245 4.340 0.000 0.000 0.238 180 R C 2.543 178.803 176.300 -0.067 0.000 1.136 180 R CA 1.439 57.514 56.100 -0.042 0.000 0.959 180 R CB -0.256 30.030 30.300 -0.023 0.000 0.856 180 R HN 0.342 nan 8.270 nan 0.000 0.437 181 E N 1.125 121.280 120.200 -0.076 0.000 2.023 181 E HA -0.161 4.189 4.350 0.000 0.000 0.196 181 E C 1.782 178.296 176.600 -0.143 0.000 1.003 181 E CA 1.430 57.770 56.400 -0.099 0.000 0.809 181 E CB -0.160 29.475 29.700 -0.109 0.000 0.755 181 E HN 0.254 nan 8.360 nan 0.000 0.449 182 I N -0.420 120.028 120.570 -0.203 0.000 2.286 182 I HA -0.254 3.917 4.170 0.000 0.000 0.248 182 I C 2.217 178.147 176.117 -0.311 0.000 1.115 182 I CA 0.660 61.768 61.300 -0.320 0.000 1.392 182 I CB -0.167 37.519 38.000 -0.525 0.000 1.065 182 I HN 0.064 nan 8.210 nan 0.000 0.418 183 V N 0.624 120.395 119.914 -0.238 0.000 2.307 183 V HA -0.284 3.836 4.120 0.000 0.000 0.245 183 V C 2.633 178.724 176.094 -0.005 0.000 1.045 183 V CA 1.888 64.121 62.300 -0.111 0.000 1.024 183 V CB -0.623 31.165 31.823 -0.059 0.000 0.651 183 V HN 0.353 nan 8.190 nan 0.000 0.449 184 R N 0.065 120.542 120.500 -0.038 0.000 2.080 184 R HA -0.139 4.201 4.340 0.000 0.000 0.236 184 R C 2.500 178.782 176.300 -0.031 0.000 1.137 184 R CA 1.738 57.823 56.100 -0.024 0.000 0.943 184 R CB -0.383 29.891 30.300 -0.044 0.000 0.846 184 R HN 0.311 nan 8.270 nan 0.000 0.431 185 R N -1.044 119.416 120.500 -0.067 0.000 2.120 185 R HA -0.145 4.195 4.340 0.000 0.000 0.234 185 R C 2.097 178.332 176.300 -0.108 0.000 1.123 185 R CA 1.463 57.502 56.100 -0.102 0.000 0.975 185 R CB -0.336 29.888 30.300 -0.127 0.000 0.866 185 R HN 0.266 nan 8.270 nan 0.000 0.446 186 F N 1.921 121.783 119.950 -0.146 0.000 2.206 186 F HA -0.098 4.429 4.527 0.000 0.000 0.298 186 F C 1.824 177.607 175.800 -0.028 0.000 1.090 186 F CA 1.224 59.196 58.000 -0.047 0.000 1.323 186 F CB -0.171 38.890 39.000 0.101 0.000 1.028 186 F HN -0.056 nan 8.300 nan 0.000 0.492 187 N N 0.723 119.586 118.700 0.271 0.000 2.244 187 N HA -0.103 4.637 4.740 0.000 0.000 0.183 187 N C 1.978 177.478 175.510 -0.017 0.000 1.016 187 N CA 1.311 54.468 53.050 0.179 0.000 0.866 187 N CB -0.636 37.931 38.487 0.132 0.000 0.980 187 N HN 0.422 nan 8.380 nan 0.000 0.430 188 A N 1.075 123.840 122.820 -0.092 0.000 1.854 188 A HA 0.025 4.345 4.320 0.000 0.000 0.214 188 A C 2.410 179.854 177.584 -0.234 0.000 1.192 188 A CA 0.665 52.623 52.037 -0.132 0.000 0.611 188 A CB -0.770 18.159 19.000 -0.120 0.000 0.832 188 A HN 0.158 nan 8.150 nan 0.000 0.442 189 L N -1.832 119.141 121.223 -0.417 0.000 1.994 189 L HA -0.214 4.126 4.340 0.000 0.000 0.208 189 L C 2.523 179.017 176.870 -0.627 0.000 1.071 189 L CA 1.783 56.249 54.840 -0.624 0.000 0.745 189 L CB -0.445 40.996 42.059 -1.030 0.000 0.892 189 L HN 0.613 nan 8.230 nan 0.000 0.431 190 Y N -1.414 118.679 120.300 -0.346 0.000 2.344 190 Y HA 0.493 5.043 4.550 0.000 0.000 0.261 190 Y C 0.728 176.526 175.900 -0.170 0.000 1.080 190 Y CA -0.210 57.689 58.100 -0.335 0.000 1.151 190 Y CB -0.155 37.921 38.460 -0.641 0.000 1.059 190 Y HN 0.035 nan 8.280 nan 0.000 0.490 191 A N -0.069 122.794 122.820 0.071 0.000 2.605 191 A HA 0.406 4.726 4.320 0.000 0.000 0.294 191 A C -2.891 174.791 177.584 0.162 0.000 1.062 191 A CA -1.343 50.750 52.037 0.093 0.000 0.682 191 A CB 0.734 19.793 19.000 0.097 0.000 1.278 191 A HN 0.081 nan 8.150 nan 0.000 0.410 192 P HA 0.176 nan 4.420 nan 0.000 0.230 192 P C 0.544 177.908 177.300 0.107 0.000 1.791 192 P CA 0.333 63.500 63.100 0.112 0.000 1.020 192 P CB -0.140 31.595 31.700 0.059 0.000 1.977 193 V N -0.340 119.664 119.914 0.150 0.000 3.427 193 V HA 0.310 4.430 4.120 0.000 0.000 0.305 193 V C 0.230 176.345 176.094 0.035 0.000 1.412 193 V CA 0.066 62.416 62.300 0.083 0.000 1.086 193 V CB -0.309 31.561 31.823 0.078 0.000 0.964 193 V HN 0.018 nan 8.190 nan 0.000 0.439 194 L N 1.893 123.141 121.223 0.042 0.000 2.334 194 L HA 0.902 5.242 4.340 0.000 0.000 0.276 194 L C 0.306 177.181 176.870 0.008 0.000 1.014 194 L CA -0.550 54.280 54.840 -0.017 0.000 0.815 194 L CB 1.718 43.731 42.059 -0.076 0.000 1.268 194 L HN 0.198 nan 8.230 nan 0.000 0.428 195 A N 2.255 125.072 122.820 -0.005 0.000 2.309 195 A HA 0.407 4.728 4.320 0.000 0.000 0.298 195 A C -0.232 177.353 177.584 0.002 0.000 1.165 195 A CA -0.504 51.534 52.037 0.001 0.000 0.821 195 A CB 0.352 19.350 19.000 -0.003 0.000 1.102 195 A HN 0.762 nan 8.150 nan 0.000 0.500 196 E N 3.561 123.763 120.200 0.003 0.000 2.257 196 E HA 0.220 4.570 4.350 0.000 0.000 0.278 196 E C -2.097 174.504 176.600 0.002 0.000 1.049 196 E CA -1.454 54.946 56.400 -0.001 0.000 0.876 196 E CB 0.711 30.409 29.700 -0.003 0.000 1.035 196 E HN 0.515 nan 8.360 nan 0.000 0.419 197 P HA -0.022 nan 4.420 nan 0.000 0.274 197 P C -1.136 176.169 177.300 0.007 0.000 1.231 197 P CA -0.242 62.864 63.100 0.009 0.000 0.790 197 P CB 0.804 32.513 31.700 0.016 0.000 0.951 198 Q N 1.265 121.070 119.800 0.008 0.000 2.345 198 Q HA 0.705 5.045 4.340 0.000 0.000 0.268 198 Q C -1.059 174.946 176.000 0.009 0.000 1.054 198 Q CA -1.205 54.602 55.803 0.007 0.000 0.835 198 Q CB 1.904 30.645 28.738 0.006 0.000 1.339 198 Q HN 0.450 nan 8.270 nan 0.000 0.447 199 A N 1.903 124.728 122.820 0.008 0.000 2.351 199 A HA 0.272 4.592 4.320 0.000 0.000 0.257 199 A C -0.517 177.072 177.584 0.007 0.000 1.087 199 A CA -0.406 51.636 52.037 0.009 0.000 0.798 199 A CB 0.747 19.753 19.000 0.009 0.000 1.033 199 A HN 0.815 nan 8.150 nan 0.000 0.488 200 Q N 1.930 121.734 119.800 0.006 0.000 2.464 200 Q HA 0.481 4.821 4.340 0.000 0.000 0.256 200 Q C -1.576 174.426 176.000 0.002 0.000 1.020 200 Q CA -0.688 55.117 55.803 0.003 0.000 0.716 200 Q CB 0.507 29.245 28.738 0.000 0.000 1.230 200 Q HN 0.574 nan 8.270 nan 0.000 0.494 201 L N 2.267 123.492 121.223 0.002 0.000 2.467 201 L HA 0.308 4.648 4.340 0.000 0.000 0.270 201 L C 0.625 177.494 176.870 -0.002 0.000 1.205 201 L CA 0.635 55.476 54.840 0.003 0.000 0.828 201 L CB 1.059 43.120 42.059 0.004 0.000 1.101 201 L HN 0.817 nan 8.230 nan 0.000 0.479 202 S N 2.371 118.070 115.700 -0.002 0.000 2.739 202 S HA 0.691 5.161 4.470 0.000 0.000 0.306 202 S C 0.754 175.348 174.600 -0.009 0.000 1.115 202 S CA -0.814 57.380 58.200 -0.010 0.000 0.985 202 S CB 2.057 65.249 63.200 -0.013 0.000 1.133 202 S HN 0.522 nan 8.310 nan 0.000 0.541 203 R N -0.164 120.326 120.500 -0.017 0.000 2.039 203 R HA 0.284 4.624 4.340 0.000 0.000 0.218 203 R C -0.006 176.287 176.300 -0.011 0.000 1.220 203 R CA 0.293 56.385 56.100 -0.013 0.000 0.993 203 R CB -0.914 29.374 30.300 -0.020 0.000 0.881 203 R HN 0.476 nan 8.270 nan 0.000 0.450 204 V N 5.732 125.630 119.914 -0.026 0.000 2.452 204 V HA 0.005 4.125 4.120 0.000 0.000 0.286 204 V C -1.600 174.490 176.094 -0.007 0.000 0.995 204 V CA -0.675 61.611 62.300 -0.024 0.000 1.116 204 V CB -0.037 31.745 31.823 -0.069 0.000 0.954 204 V HN 0.279 nan 8.190 nan 0.000 0.473 205 P HA 0.156 nan 4.420 nan 0.000 0.275 205 P C -0.093 177.226 177.300 0.032 0.000 1.266 205 P CA -0.896 62.219 63.100 0.025 0.000 0.793 205 P CB 0.645 32.365 31.700 0.034 0.000 1.074 206 R N 0.349 120.873 120.500 0.041 0.000 2.549 206 R HA -0.035 4.305 4.340 0.000 0.000 0.336 206 R C 0.324 176.663 176.300 0.064 0.000 0.891 206 R CA -0.112 56.018 56.100 0.050 0.000 1.102 206 R CB -1.063 29.271 30.300 0.056 0.000 0.899 206 R HN 0.332 nan 8.270 nan 0.000 0.407 207 L N 8.104 129.363 121.223 0.059 0.000 2.578 207 L HA 0.104 4.445 4.340 0.000 0.000 0.279 207 L C -1.957 174.986 176.870 0.122 0.000 1.227 207 L CA -0.589 54.298 54.840 0.078 0.000 0.900 207 L CB 0.310 42.391 42.059 0.037 0.000 1.144 207 L HN 0.554 nan 8.230 nan 0.000 0.496 208 P HA 0.254 nan 4.420 nan 0.000 0.276 208 P C -0.375 177.075 177.300 0.251 0.000 1.252 208 P CA -0.499 62.719 63.100 0.196 0.000 0.802 208 P CB 0.851 32.674 31.700 0.205 0.000 1.035 209 G N 0.520 109.402 108.800 0.138 0.000 2.572 209 G HA2 0.242 4.203 3.960 0.000 0.000 0.261 209 G HA3 0.242 4.203 3.960 0.000 0.000 0.261 209 G C 1.201 176.155 174.900 0.090 0.000 1.197 209 G CA -0.735 44.426 45.100 0.102 0.000 0.870 209 G HN 0.439 nan 8.290 nan 0.000 0.548 210 L N 0.093 121.340 121.223 0.040 0.000 2.127 210 L HA -0.123 4.217 4.340 0.000 0.000 0.211 210 L C 2.296 179.152 176.870 -0.023 0.000 1.089 210 L CA 1.003 55.806 54.840 -0.063 0.000 0.757 210 L CB -0.305 41.719 42.059 -0.057 0.000 0.899 210 L HN 0.413 nan 8.230 nan 0.000 0.434 211 D N 0.335 120.726 120.400 -0.015 0.000 2.133 211 D HA -0.155 4.485 4.640 0.000 0.000 0.195 211 D C 1.829 178.080 176.300 -0.082 0.000 0.997 211 D CA 1.881 55.856 54.000 -0.043 0.000 0.840 211 D CB -0.079 40.681 40.800 -0.066 0.000 0.947 211 D HN 0.480 nan 8.370 nan 0.000 0.452 212 G N -0.224 108.561 108.800 -0.025 0.000 2.192 212 G HA2 -0.208 3.752 3.960 0.000 0.000 0.193 212 G HA3 -0.208 3.752 3.960 0.000 0.000 0.193 212 G C 0.341 175.215 174.900 -0.044 0.000 0.999 212 G CA -0.027 45.070 45.100 -0.005 0.000 0.659 212 G HN 0.342 nan 8.290 nan 0.000 0.503 213 Q N -0.574 119.200 119.800 -0.042 0.000 2.527 213 Q HA 0.618 4.958 4.340 0.000 0.000 0.189 213 Q C 1.841 177.855 176.000 0.024 0.000 1.116 213 Q CA 0.160 55.948 55.803 -0.025 0.000 1.169 213 Q CB 0.488 29.209 28.738 -0.027 0.000 1.211 213 Q HN 0.541 nan 8.270 nan 0.000 0.649 214 A N 0.134 122.970 122.820 0.027 0.000 1.997 214 A HA -0.001 4.319 4.320 0.000 0.000 0.212 214 A C 0.217 177.833 177.584 0.053 0.000 1.178 214 A CA 0.483 52.548 52.037 0.048 0.000 0.698 214 A CB 0.248 19.273 19.000 0.041 0.000 0.842 214 A HN 0.494 nan 8.150 nan 0.000 0.458 215 K N 0.002 120.424 120.400 0.036 0.000 2.270 215 K HA 0.609 4.929 4.320 0.000 0.000 0.255 215 K C -1.077 175.524 176.600 0.003 0.000 0.936 215 K CA -0.629 55.677 56.287 0.033 0.000 0.809 215 K CB 1.617 34.138 32.500 0.035 0.000 1.131 215 K HN 0.236 nan 8.250 nan 0.000 0.427 216 M N 2.010 121.599 119.600 -0.018 0.000 2.238 216 M HA 0.287 4.767 4.480 0.000 0.000 0.350 216 M C -1.143 174.998 176.300 -0.265 0.000 1.138 216 M CA 0.000 55.214 55.300 -0.144 0.000 1.040 216 M CB 1.315 33.817 32.600 -0.164 0.000 1.639 216 M HN 0.925 nan 8.290 nan 0.000 0.451 217 S N 2.758 118.281 115.700 -0.295 0.000 2.565 217 S HA 0.236 4.707 4.470 0.000 0.000 0.274 217 S C -0.081 174.442 174.600 -0.129 0.000 1.144 217 S CA -0.786 57.306 58.200 -0.180 0.000 0.849 217 S CB 1.867 65.055 63.200 -0.021 0.000 1.103 217 S HN 0.977 nan 8.310 nan 0.000 0.455 218 K N 1.533 121.918 120.400 -0.026 0.000 2.211 218 K HA 0.014 4.334 4.320 0.000 0.000 0.203 218 K C 1.607 178.208 176.600 0.002 0.000 1.050 218 K CA 1.848 58.136 56.287 0.002 0.000 0.945 218 K CB -0.289 32.249 32.500 0.064 0.000 0.732 218 K HN 0.503 nan 8.250 nan 0.000 0.451 219 S N 1.005 116.713 115.700 0.013 0.000 2.368 219 S HA -0.068 4.402 4.470 0.000 0.000 0.224 219 S C 1.579 176.169 174.600 -0.017 0.000 1.029 219 S CA 0.962 59.165 58.200 0.006 0.000 0.988 219 S CB -0.089 63.122 63.200 0.018 0.000 0.838 219 S HN 0.292 nan 8.310 nan 0.000 0.462 220 L N 0.817 122.024 121.223 -0.028 0.000 2.554 220 L HA 0.199 4.539 4.340 0.000 0.000 0.226 220 L C 1.723 178.569 176.870 -0.040 0.000 1.137 220 L CA 0.324 55.142 54.840 -0.036 0.000 0.863 220 L CB -0.768 41.267 42.059 -0.040 0.000 0.985 220 L HN 0.498 nan 8.230 nan 0.000 0.451 221 G N 1.815 110.590 108.800 -0.040 0.000 2.187 221 G HA2 -0.340 3.620 3.960 0.000 0.000 0.261 221 G HA3 -0.340 3.620 3.960 0.000 0.000 0.261 221 G C 0.257 175.131 174.900 -0.044 0.000 1.000 221 G CA 0.739 45.817 45.100 -0.037 0.000 0.718 221 G HN 0.664 nan 8.290 nan 0.000 0.519 222 N N -0.396 118.267 118.700 -0.061 0.000 2.458 222 N HA 0.619 5.360 4.740 0.000 0.000 0.274 222 N C 0.206 175.674 175.510 -0.070 0.000 1.242 222 N CA 0.268 53.287 53.050 -0.052 0.000 0.904 222 N CB 0.635 39.097 38.487 -0.042 0.000 1.206 222 N HN 0.912 nan 8.380 nan 0.000 0.510 223 A N 0.107 122.871 122.820 -0.095 0.000 2.356 223 A HA 0.745 5.065 4.320 0.000 0.000 0.323 223 A C -0.654 176.915 177.584 -0.025 0.000 1.119 223 A CA -0.803 51.155 52.037 -0.132 0.000 0.790 223 A CB 1.066 19.861 19.000 -0.341 0.000 1.273 223 A HN 0.310 nan 8.150 nan 0.000 0.452 224 I N 2.292 122.878 120.570 0.027 0.000 2.388 224 I HA 0.365 4.536 4.170 0.000 0.000 0.281 224 I C 0.806 176.988 176.117 0.108 0.000 1.046 224 I CA -0.215 61.120 61.300 0.057 0.000 1.187 224 I CB 1.059 39.093 38.000 0.056 0.000 1.351 224 I HN 0.758 nan 8.210 nan 0.000 0.472 225 A N 5.418 128.303 122.820 0.109 0.000 2.466 225 A HA 0.201 4.521 4.320 0.000 0.000 0.238 225 A C 0.931 178.578 177.584 0.106 0.000 1.074 225 A CA -0.252 51.870 52.037 0.143 0.000 0.774 225 A CB 0.357 19.421 19.000 0.108 0.000 1.015 225 A HN 0.676 nan 8.150 nan 0.000 0.498 226 L N 2.110 123.400 121.223 0.112 0.000 2.549 226 L HA 0.015 4.355 4.340 0.000 0.000 0.229 226 L C 2.205 179.110 176.870 0.057 0.000 1.158 226 L CA 1.932 56.821 54.840 0.082 0.000 0.842 226 L CB -1.016 41.093 42.059 0.083 0.000 0.952 226 L HN 0.875 nan 8.230 nan 0.000 0.452 227 G N -2.403 106.428 108.800 0.053 0.000 3.126 227 G HA2 -0.018 3.942 3.960 0.000 0.000 0.224 227 G HA3 -0.018 3.942 3.960 0.000 0.000 0.224 227 G C 0.206 175.125 174.900 0.031 0.000 1.142 227 G CA -0.304 44.818 45.100 0.038 0.000 0.759 227 G HN 0.214 nan 8.290 nan 0.000 0.550 228 D N 1.692 122.112 120.400 0.033 0.000 2.455 228 D HA 0.251 4.891 4.640 0.000 0.000 0.241 228 D C 1.009 177.318 176.300 0.015 0.000 1.138 228 D CA 0.207 54.221 54.000 0.023 0.000 0.877 228 D CB 1.423 42.237 40.800 0.023 0.000 1.187 228 D HN 0.265 nan 8.370 nan 0.000 0.451 229 S N 0.594 116.300 115.700 0.009 0.000 2.585 229 S HA 0.323 4.793 4.470 0.000 0.000 0.273 229 S C 1.432 176.032 174.600 -0.000 0.000 1.339 229 S CA -0.338 57.864 58.200 0.005 0.000 1.028 229 S CB 1.462 64.664 63.200 0.003 0.000 0.906 229 S HN 0.476 nan 8.310 nan 0.000 0.528 230 A N 1.581 124.399 122.820 -0.003 0.000 1.971 230 A HA -0.221 4.099 4.320 0.000 0.000 0.222 230 A C 1.778 179.356 177.584 -0.011 0.000 1.182 230 A CA 2.229 54.261 52.037 -0.008 0.000 0.649 230 A CB -1.211 17.785 19.000 -0.008 0.000 0.818 230 A HN 0.887 nan 8.150 nan 0.000 0.458 231 D N -0.583 119.812 120.400 -0.008 0.000 2.084 231 D HA -0.113 4.527 4.640 0.000 0.000 0.194 231 D C 2.097 178.390 176.300 -0.012 0.000 0.990 231 D CA 1.366 55.360 54.000 -0.010 0.000 0.826 231 D CB -0.232 40.564 40.800 -0.008 0.000 0.971 231 D HN 0.413 nan 8.370 nan 0.000 0.453 232 E N 0.527 120.722 120.200 -0.008 0.000 2.017 232 E HA -0.125 4.225 4.350 0.000 0.000 0.193 232 E C 2.354 178.947 176.600 -0.012 0.000 0.997 232 E CA 0.361 56.757 56.400 -0.008 0.000 0.804 232 E CB -1.017 28.682 29.700 -0.001 0.000 0.757 232 E HN 0.149 nan 8.360 nan 0.000 0.448 233 V N 1.432 121.340 119.914 -0.010 0.000 2.313 233 V HA -0.336 3.784 4.120 0.000 0.000 0.253 233 V C 2.166 178.244 176.094 -0.027 0.000 1.070 233 V CA 2.679 64.969 62.300 -0.016 0.000 1.057 233 V CB -0.629 31.183 31.823 -0.018 0.000 0.653 233 V HN 0.307 nan 8.190 nan 0.000 0.450 234 A N 0.203 123.007 122.820 -0.027 0.000 1.898 234 A HA -0.153 4.167 4.320 0.000 0.000 0.216 234 A C 2.280 179.842 177.584 -0.037 0.000 1.181 234 A CA 1.616 53.633 52.037 -0.034 0.000 0.620 234 A CB -0.563 18.421 19.000 -0.028 0.000 0.819 234 A HN 0.618 nan 8.150 nan 0.000 0.442 235 R N -0.202 120.280 120.500 -0.029 0.000 2.096 235 R HA -0.076 4.264 4.340 0.000 0.000 0.235 235 R C 1.739 178.017 176.300 -0.037 0.000 1.127 235 R CA 1.213 57.295 56.100 -0.030 0.000 0.968 235 R CB -0.333 29.954 30.300 -0.022 0.000 0.861 235 R HN 0.349 nan 8.270 nan 0.000 0.440 236 K N 0.641 121.020 120.400 -0.035 0.000 2.148 236 K HA -0.021 4.299 4.320 0.000 0.000 0.204 236 K C 2.148 178.706 176.600 -0.071 0.000 1.050 236 K CA 0.752 57.014 56.287 -0.041 0.000 0.942 236 K CB -0.191 32.295 32.500 -0.023 0.000 0.724 236 K HN 0.061 nan 8.250 nan 0.000 0.446 237 V N 1.296 121.163 119.914 -0.079 0.000 2.453 237 V HA -0.161 3.959 4.120 0.000 0.000 0.247 237 V C 2.285 178.305 176.094 -0.122 0.000 1.048 237 V CA 1.146 63.372 62.300 -0.124 0.000 1.049 237 V CB -0.384 31.376 31.823 -0.105 0.000 0.672 237 V HN 0.204 nan 8.190 nan 0.000 0.457 238 M N 0.619 120.168 119.600 -0.085 0.000 2.374 238 M HA 0.008 4.488 4.480 0.000 0.000 0.264 238 M C 1.987 178.244 176.300 -0.072 0.000 1.067 238 M CA 1.591 56.846 55.300 -0.076 0.000 1.103 238 M CB -1.362 31.205 32.600 -0.055 0.000 1.402 238 M HN 0.432 nan 8.290 nan 0.000 0.444 239 G N -1.028 107.733 108.800 -0.066 0.000 3.088 239 G HA2 0.132 4.092 3.960 0.000 0.000 0.217 239 G HA3 0.132 4.092 3.960 0.000 0.000 0.217 239 G C 0.641 175.511 174.900 -0.050 0.000 1.159 239 G CA -0.350 44.721 45.100 -0.049 0.000 0.760 239 G HN 0.325 nan 8.290 nan 0.000 0.550 240 M N 1.609 121.153 119.600 -0.092 0.000 2.252 240 M HA 0.239 4.719 4.480 0.000 0.000 0.348 240 M C 0.098 176.359 176.300 -0.064 0.000 1.334 240 M CA -0.730 54.501 55.300 -0.115 0.000 1.071 240 M CB 0.458 32.914 32.600 -0.241 0.000 1.763 240 M HN 0.225 nan 8.290 nan 0.000 0.452 241 Y N 5.388 125.614 120.300 -0.125 0.000 2.683 241 Y HA 0.001 4.551 4.550 0.000 0.000 0.340 241 Y C 0.718 176.561 175.900 -0.096 0.000 1.245 241 Y CA 1.429 59.478 58.100 -0.084 0.000 1.485 241 Y CB 0.617 39.041 38.460 -0.059 0.000 1.328 241 Y HN 0.894 nan 8.280 nan 0.000 0.603 242 T N 0.161 114.253 114.554 -0.770 0.000 3.212 242 T HA 0.238 4.589 4.350 0.000 0.000 0.157 242 T C -0.699 173.604 174.700 -0.662 0.000 0.908 242 T CA 0.094 61.862 62.100 -0.553 0.000 0.954 242 T CB 0.217 68.918 68.868 -0.278 0.000 1.709 242 T HN 0.517 nan 8.240 nan 0.000 0.335 243 D N 2.603 122.766 120.400 -0.394 0.000 2.478 243 D HA 0.405 5.046 4.640 0.000 0.000 0.240 243 D C -2.916 173.345 176.300 -0.065 0.000 1.364 243 D CA -1.420 52.477 54.000 -0.171 0.000 0.987 243 D CB 2.449 43.317 40.800 0.114 0.000 1.328 243 D HN 0.142 nan 8.370 nan 0.000 0.584 244 P HA 0.276 nan 4.420 nan 0.000 0.274 244 P C 0.892 178.229 177.300 0.063 0.000 1.256 244 P CA 0.663 63.785 63.100 0.038 0.000 0.795 244 P CB 0.965 32.727 31.700 0.103 0.000 1.038 245 G N -0.582 108.254 108.800 0.060 0.000 2.347 245 G HA2 -0.273 3.687 3.960 0.000 0.000 0.247 245 G HA3 -0.273 3.687 3.960 0.000 0.000 0.247 245 G C 0.361 175.319 174.900 0.097 0.000 1.037 245 G CA 0.476 45.612 45.100 0.060 0.000 0.622 245 G HN 0.889 nan 8.290 nan 0.000 0.521 246 H N 0.815 119.871 119.070 -0.024 0.000 2.746 246 H HA 0.498 5.054 4.556 0.000 0.000 0.269 246 H C 1.149 176.461 175.328 -0.028 0.000 1.248 246 H CA -1.004 55.021 56.048 -0.037 0.000 1.258 246 H CB 0.287 30.032 29.762 -0.030 0.000 1.441 246 H HN 0.130 nan 8.280 nan 0.000 0.508 247 L N 4.054 125.279 121.223 0.003 0.000 2.200 247 L HA 0.072 4.412 4.340 0.000 0.000 0.200 247 L C 1.060 177.851 176.870 -0.131 0.000 1.072 247 L CA 0.955 55.759 54.840 -0.060 0.000 0.787 247 L CB -0.152 41.897 42.059 -0.017 0.000 0.957 247 L HN 0.578 nan 8.230 nan 0.000 0.459 248 R N -0.719 119.711 120.500 -0.116 0.000 2.740 248 R HA 0.639 4.979 4.340 0.000 0.000 0.282 248 R C 0.758 176.968 176.300 -0.150 0.000 0.969 248 R CA 0.023 56.050 56.100 -0.122 0.000 0.918 248 R CB 0.597 30.867 30.300 -0.051 0.000 1.175 248 R HN -0.057 nan 8.270 nan 0.000 0.464 249 A N 2.259 125.001 122.820 -0.130 0.000 1.873 249 A HA -0.368 3.952 4.320 0.000 0.000 0.219 249 A C 2.180 179.797 177.584 0.056 0.000 1.269 249 A CA 3.702 55.708 52.037 -0.051 0.000 0.671 249 A CB -1.422 17.568 19.000 -0.017 0.000 0.842 249 A HN 1.051 nan 8.150 nan 0.000 0.460 250 S N 0.149 115.866 115.700 0.027 0.000 2.425 250 S HA -0.288 4.183 4.470 0.000 0.000 0.256 250 S C 0.805 175.432 174.600 0.044 0.000 1.101 250 S CA 1.499 59.716 58.200 0.029 0.000 1.188 250 S CB -1.452 61.755 63.200 0.011 0.000 1.085 250 S HN 0.631 nan 8.310 nan 0.000 0.439 251 D N 4.123 124.565 120.400 0.070 0.000 2.461 251 D HA 0.106 4.746 4.640 0.000 0.000 0.231 251 D C -2.214 174.067 176.300 -0.032 0.000 1.208 251 D CA -0.154 53.886 54.000 0.065 0.000 0.879 251 D CB 0.249 41.143 40.800 0.157 0.000 1.220 251 D HN 0.341 nan 8.370 nan 0.000 0.480 252 P HA 0.262 nan 4.420 nan 0.000 0.284 252 P C -0.413 176.498 177.300 -0.649 0.000 1.253 252 P CA -0.506 62.397 63.100 -0.328 0.000 0.800 252 P CB 1.399 32.984 31.700 -0.192 0.000 0.961 253 G N 2.589 110.803 108.800 -0.977 0.000 2.685 253 G HA2 0.783 4.743 3.960 0.000 0.000 0.298 253 G HA3 0.783 4.743 3.960 0.000 0.000 0.298 253 G C -1.046 173.586 174.900 -0.446 0.000 1.277 253 G CA -1.034 43.379 45.100 -1.145 0.000 0.986 253 G HN 0.627 nan 8.290 nan 0.000 0.487 254 R N -1.102 119.399 120.500 0.001 0.000 2.621 254 R HA 0.538 4.878 4.340 0.000 0.000 0.284 254 R C -0.200 176.295 176.300 0.325 0.000 0.998 254 R CA -0.791 55.396 56.100 0.145 0.000 0.895 254 R CB 1.634 31.959 30.300 0.043 0.000 1.195 254 R HN 0.199 nan 8.270 nan 0.000 0.450 255 V N 0.952 120.988 119.914 0.204 0.000 2.809 255 V HA -0.113 4.007 4.120 0.000 0.000 0.256 255 V C 0.636 176.832 176.094 0.170 0.000 1.080 255 V CA 1.133 63.533 62.300 0.167 0.000 1.102 255 V CB -1.030 30.658 31.823 -0.225 0.000 0.705 255 V HN 0.850 nan 8.190 nan 0.000 0.475 256 E N 1.433 121.702 120.200 0.114 0.000 2.417 256 E HA 0.228 4.578 4.350 0.000 0.000 0.261 256 E C 1.115 177.797 176.600 0.136 0.000 1.000 256 E CA 0.761 57.224 56.400 0.105 0.000 0.919 256 E CB 0.365 30.109 29.700 0.073 0.000 0.955 256 E HN 0.402 nan 8.360 nan 0.000 0.455 257 G N 3.392 112.279 108.800 0.145 0.000 2.179 257 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 257 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 257 G C 0.127 175.149 174.900 0.204 0.000 0.977 257 G CA 0.156 45.361 45.100 0.175 0.000 0.641 257 G HN 0.599 nan 8.290 nan 0.000 0.533 258 N N 1.341 120.144 118.700 0.172 0.000 2.469 258 N HA 0.322 5.063 4.740 0.000 0.000 0.239 258 N C -0.507 175.043 175.510 0.067 0.000 1.053 258 N CA -1.433 51.672 53.050 0.092 0.000 0.937 258 N CB 1.697 40.246 38.487 0.104 0.000 1.163 258 N HN 0.099 nan 8.380 nan 0.000 0.509 259 P HA -0.195 nan 4.420 nan 0.000 0.217 259 P C 1.538 178.753 177.300 -0.141 0.000 1.148 259 P CA 1.170 64.268 63.100 -0.004 0.000 0.828 259 P CB 0.147 31.793 31.700 -0.090 0.000 0.783 260 V N -3.488 116.236 119.914 -0.317 0.000 2.287 260 V HA -0.242 3.878 4.120 0.000 0.000 0.248 260 V C 2.297 178.291 176.094 -0.167 0.000 1.053 260 V CA 1.863 63.935 62.300 -0.380 0.000 1.027 260 V CB -2.216 29.269 31.823 -0.564 0.000 0.646 260 V HN -0.153 nan 8.190 nan 0.000 0.447 261 F N 1.549 121.488 119.950 -0.018 0.000 2.234 261 F HA 0.016 4.544 4.527 0.000 0.000 0.299 261 F C 2.826 178.697 175.800 0.118 0.000 1.087 261 F CA 1.724 59.736 58.000 0.021 0.000 1.340 261 F CB -1.164 37.810 39.000 -0.043 0.000 1.031 261 F HN 0.308 nan 8.300 nan 0.000 0.500 262 T N -1.478 113.278 114.554 0.336 0.000 3.148 262 T HA -0.060 4.291 4.350 0.000 0.000 0.253 262 T C 1.659 176.604 174.700 0.408 0.000 1.134 262 T CA 0.682 62.969 62.100 0.312 0.000 1.051 262 T CB -0.452 68.577 68.868 0.268 0.000 0.959 262 T HN 0.053 nan 8.240 nan 0.000 0.525 263 F N 0.424 120.475 119.950 0.168 0.000 2.317 263 F HA 0.446 4.973 4.527 0.000 0.000 0.290 263 F C 1.844 177.826 175.800 0.303 0.000 1.075 263 F CA 0.036 58.171 58.000 0.225 0.000 1.380 263 F CB -0.200 38.832 39.000 0.054 0.000 1.093 263 F HN 0.120 nan 8.300 nan 0.000 0.524 264 L N -0.338 121.128 121.223 0.405 0.000 2.093 264 L HA -0.195 4.145 4.340 0.000 0.000 0.208 264 L C 1.614 178.645 176.870 0.268 0.000 1.085 264 L CA 1.145 56.183 54.840 0.330 0.000 0.755 264 L CB -0.568 41.675 42.059 0.307 0.000 0.904 264 L HN -0.026 nan 8.230 nan 0.000 0.435 265 D N -0.150 120.395 120.400 0.242 0.000 2.350 265 D HA -0.080 4.560 4.640 0.000 0.000 0.216 265 D C 1.693 178.046 176.300 0.088 0.000 0.968 265 D CA 1.129 55.220 54.000 0.152 0.000 0.894 265 D CB 0.281 41.165 40.800 0.140 0.000 0.909 265 D HN 0.362 nan 8.370 nan 0.000 0.520 266 A N -1.465 121.414 122.820 0.099 0.000 2.312 266 A HA 0.221 4.541 4.320 0.000 0.000 0.215 266 A C 1.013 178.393 177.584 -0.340 0.000 1.256 266 A CA -0.209 51.749 52.037 -0.132 0.000 0.966 266 A CB 0.299 19.170 19.000 -0.214 0.000 1.053 266 A HN 0.102 nan 8.150 nan 0.000 0.510 267 F N -0.282 119.671 119.950 0.005 0.000 2.746 267 F HA 0.275 4.802 4.527 0.000 0.000 0.320 267 F C 0.063 175.887 175.800 0.040 0.000 1.097 267 F CA -0.672 57.331 58.000 0.005 0.000 1.195 267 F CB 0.681 39.673 39.000 -0.014 0.000 1.056 267 F HN 0.083 nan 8.300 nan 0.000 0.562 268 D N 2.147 122.681 120.400 0.223 0.000 2.373 268 D HA 0.235 4.876 4.640 0.000 0.000 0.227 268 D C -1.360 175.013 176.300 0.123 0.000 1.091 268 D CA -2.405 51.709 54.000 0.189 0.000 0.840 268 D CB 1.440 42.392 40.800 0.254 0.000 1.060 268 D HN -0.114 nan 8.370 nan 0.000 0.502 269 P HA -0.079 nan 4.420 nan 0.000 0.220 269 P C -0.540 176.797 177.300 0.061 0.000 1.148 269 P CA 0.658 63.795 63.100 0.062 0.000 0.803 269 P CB 0.287 32.018 31.700 0.052 0.000 0.782 270 D N 1.507 121.956 120.400 0.082 0.000 2.524 270 D HA 0.101 4.741 4.640 0.000 0.000 0.222 270 D C -1.298 175.039 176.300 0.062 0.000 1.142 270 D CA -1.697 52.344 54.000 0.069 0.000 0.973 270 D CB 0.555 41.403 40.800 0.079 0.000 1.025 270 D HN 0.203 nan 8.370 nan 0.000 0.519 271 P HA -0.266 nan 4.420 nan 0.000 0.217 271 P C 1.275 178.590 177.300 0.025 0.000 1.148 271 P CA 0.863 63.986 63.100 0.038 0.000 0.828 271 P CB 0.394 32.111 31.700 0.027 0.000 0.783 272 A N 0.615 123.448 122.820 0.022 0.000 1.902 272 A HA -0.207 4.113 4.320 0.000 0.000 0.217 272 A C 2.553 180.144 177.584 0.012 0.000 1.181 272 A CA 1.977 54.022 52.037 0.014 0.000 0.623 272 A CB -1.310 17.699 19.000 0.015 0.000 0.818 272 A HN 0.126 nan 8.150 nan 0.000 0.443 273 R N -0.541 119.972 120.500 0.022 0.000 2.081 273 R HA -0.078 4.262 4.340 0.000 0.000 0.235 273 R C 1.897 178.193 176.300 -0.007 0.000 1.131 273 R CA 1.796 57.904 56.100 0.013 0.000 0.960 273 R CB -0.551 29.774 30.300 0.042 0.000 0.856 273 R HN 0.245 nan 8.270 nan 0.000 0.436 274 V N 1.008 120.933 119.914 0.020 0.000 2.216 274 V HA -0.264 3.856 4.120 0.000 0.000 0.243 274 V C 2.291 178.378 176.094 -0.011 0.000 1.044 274 V CA 2.194 64.512 62.300 0.031 0.000 0.995 274 V CB -0.659 31.205 31.823 0.069 0.000 0.633 274 V HN 0.428 nan 8.190 nan 0.000 0.446 275 Q N 0.055 119.842 119.800 -0.021 0.000 2.458 275 Q HA -0.184 4.156 4.340 0.000 0.000 0.215 275 Q C 1.783 177.753 176.000 -0.050 0.000 0.989 275 Q CA 1.761 57.533 55.803 -0.051 0.000 0.895 275 Q CB -0.504 28.215 28.738 -0.031 0.000 0.934 275 Q HN 0.670 nan 8.270 nan 0.000 0.475 276 A N -0.257 122.546 122.820 -0.028 0.000 1.826 276 A HA -0.105 4.215 4.320 0.000 0.000 0.214 276 A C 1.679 179.256 177.584 -0.011 0.000 1.212 276 A CA 1.282 53.309 52.037 -0.017 0.000 0.605 276 A CB -0.739 18.255 19.000 -0.010 0.000 0.861 276 A HN 0.399 nan 8.150 nan 0.000 0.447 277 L N 0.223 121.450 121.223 0.006 0.000 2.129 277 L HA -0.204 4.136 4.340 0.000 0.000 0.212 277 L C 2.310 179.196 176.870 0.027 0.000 1.087 277 L CA 2.331 57.219 54.840 0.080 0.000 0.757 277 L CB -1.448 40.714 42.059 0.172 0.000 0.896 277 L HN 0.561 nan 8.230 nan 0.000 0.434 278 K N -0.191 120.107 120.400 -0.169 0.000 2.209 278 K HA -0.174 4.146 4.320 0.000 0.000 0.204 278 K C 1.537 178.057 176.600 -0.132 0.000 1.048 278 K CA 1.280 57.356 56.287 -0.351 0.000 0.940 278 K CB 0.209 32.498 32.500 -0.352 0.000 0.729 278 K HN 0.303 nan 8.250 nan 0.000 0.451 279 D N 0.528 120.893 120.400 -0.058 0.000 2.113 279 D HA -0.133 4.507 4.640 0.000 0.000 0.206 279 D C 1.957 178.262 176.300 0.008 0.000 0.979 279 D CA 1.181 55.165 54.000 -0.027 0.000 0.862 279 D CB -0.592 40.196 40.800 -0.019 0.000 1.013 279 D HN 0.279 nan 8.370 nan 0.000 0.455 280 Q N -0.291 119.532 119.800 0.037 0.000 2.156 280 Q HA -0.250 4.091 4.340 0.000 0.000 0.211 280 Q C 2.114 178.167 176.000 0.089 0.000 0.995 280 Q CA 1.506 57.345 55.803 0.060 0.000 0.877 280 Q CB -0.466 28.321 28.738 0.083 0.000 0.920 280 Q HN 0.368 nan 8.270 nan 0.000 0.416 281 Y N 0.957 121.271 120.300 0.023 0.000 2.352 281 Y HA -0.133 4.417 4.550 0.000 0.000 0.292 281 Y C 2.242 178.122 175.900 -0.033 0.000 1.136 281 Y CA 1.260 59.395 58.100 0.057 0.000 1.227 281 Y CB 0.112 38.690 38.460 0.196 0.000 0.991 281 Y HN -0.109 nan 8.280 nan 0.000 0.545 282 R N -0.537 119.939 120.500 -0.040 0.000 2.200 282 R HA 0.119 4.459 4.340 0.000 0.000 0.208 282 R C 2.057 178.278 176.300 -0.132 0.000 1.033 282 R CA 0.814 56.846 56.100 -0.112 0.000 1.000 282 R CB -0.172 30.094 30.300 -0.056 0.000 0.906 282 R HN 0.360 nan 8.270 nan 0.000 0.462 283 A N -0.536 122.230 122.820 -0.089 0.000 1.909 283 A HA 0.390 4.710 4.320 0.000 0.000 0.215 283 A C 0.832 178.361 177.584 -0.091 0.000 1.392 283 A CA 0.986 52.982 52.037 -0.069 0.000 0.599 283 A CB -0.483 18.499 19.000 -0.030 0.000 1.029 283 A HN 0.347 nan 8.150 nan 0.000 0.480 284 G N -3.081 105.682 108.800 -0.061 0.000 3.069 284 G HA2 0.524 4.484 3.960 0.000 0.000 0.235 284 G HA3 0.524 4.484 3.960 0.000 0.000 0.235 284 G C 0.062 174.964 174.900 0.004 0.000 3.841 284 G CA 0.189 45.262 45.100 -0.046 0.000 0.498 284 G HN 1.678 nan 8.290 nan 0.000 0.354 285 G N -0.205 108.615 108.800 0.032 0.000 4.657 285 G HA2 0.361 4.321 3.960 0.000 0.000 0.213 285 G HA3 0.361 4.321 3.960 0.000 0.000 0.213 285 G C -0.242 174.702 174.900 0.074 0.000 0.912 285 G CA -0.141 44.985 45.100 0.044 0.000 0.815 285 G HN 0.849 nan 8.290 nan 0.000 0.384 286 L N 2.383 123.678 121.223 0.119 0.000 2.401 286 L HA 0.646 4.986 4.340 0.000 0.000 0.263 286 L C 0.555 177.572 176.870 0.245 0.000 1.004 286 L CA -0.827 54.124 54.840 0.184 0.000 0.881 286 L CB 1.180 43.397 42.059 0.264 0.000 1.219 286 L HN 0.097 nan 8.230 nan 0.000 0.441 287 G N 1.820 110.711 108.800 0.151 0.000 2.380 287 G HA2 0.089 4.049 3.960 0.000 0.000 0.262 287 G HA3 0.089 4.049 3.960 0.000 0.000 0.262 287 G C 0.368 175.344 174.900 0.127 0.000 1.243 287 G CA -0.288 44.882 45.100 0.116 0.000 0.865 287 G HN 0.825 nan 8.290 nan 0.000 0.513 288 D N 1.073 121.556 120.400 0.138 0.000 2.254 288 D HA -0.190 4.450 4.640 0.000 0.000 0.201 288 D C 2.439 178.718 176.300 -0.035 0.000 0.998 288 D CA 1.080 55.115 54.000 0.059 0.000 0.885 288 D CB 0.184 40.991 40.800 0.012 0.000 0.915 288 D HN 0.231 nan 8.370 nan 0.000 0.460 289 V N 0.518 120.417 119.914 -0.024 0.000 2.270 289 V HA -0.213 3.907 4.120 0.000 0.000 0.245 289 V C 2.394 178.480 176.094 -0.013 0.000 1.043 289 V CA 1.305 63.587 62.300 -0.031 0.000 1.014 289 V CB -0.378 31.431 31.823 -0.024 0.000 0.645 289 V HN 0.133 nan 8.190 nan 0.000 0.447 290 K N 0.243 120.651 120.400 0.014 0.000 2.063 290 K HA -0.131 4.189 4.320 0.000 0.000 0.208 290 K C 2.079 178.699 176.600 0.034 0.000 1.048 290 K CA 1.357 57.665 56.287 0.035 0.000 0.928 290 K CB -0.634 31.898 32.500 0.052 0.000 0.713 290 K HN 0.391 nan 8.250 nan 0.000 0.442 291 V N 1.480 121.389 119.914 -0.008 0.000 2.237 291 V HA -0.273 3.847 4.120 0.000 0.000 0.245 291 V C 2.390 178.446 176.094 -0.063 0.000 1.046 291 V CA 1.892 64.141 62.300 -0.085 0.000 1.007 291 V CB -0.394 31.247 31.823 -0.305 0.000 0.638 291 V HN 0.345 nan 8.190 nan 0.000 0.445 292 K N 0.217 120.555 120.400 -0.103 0.000 1.987 292 K HA -0.247 4.073 4.320 0.000 0.000 0.216 292 K C 2.209 178.791 176.600 -0.030 0.000 1.051 292 K CA 1.935 58.166 56.287 -0.093 0.000 0.942 292 K CB -0.390 32.046 32.500 -0.107 0.000 0.722 292 K HN 0.418 nan 8.250 nan 0.000 0.444 293 K N 0.100 120.495 120.400 -0.009 0.000 2.077 293 K HA -0.275 4.046 4.320 0.000 0.000 0.213 293 K C 2.265 178.882 176.600 0.027 0.000 1.051 293 K CA 1.742 58.032 56.287 0.006 0.000 0.929 293 K CB -0.584 31.927 32.500 0.019 0.000 0.715 293 K HN 0.421 nan 8.250 nan 0.000 0.451 294 H N 1.567 120.624 119.070 -0.021 0.000 2.325 294 H HA -0.138 4.418 4.556 0.000 0.000 0.296 294 H C 2.223 177.549 175.328 -0.004 0.000 1.053 294 H CA 1.959 58.006 56.048 -0.003 0.000 1.204 294 H CB -0.613 29.155 29.762 0.009 0.000 1.383 294 H HN 0.182 nan 8.280 nan 0.000 0.532 295 L N 0.942 122.210 121.223 0.075 0.000 2.085 295 L HA -0.261 4.079 4.340 0.000 0.000 0.218 295 L C 2.971 179.797 176.870 -0.074 0.000 1.080 295 L CA 2.023 56.871 54.840 0.014 0.000 0.776 295 L CB -0.548 41.554 42.059 0.072 0.000 0.891 295 L HN 0.539 nan 8.230 nan 0.000 0.437 296 I N -1.281 119.248 120.570 -0.068 0.000 2.264 296 I HA -0.309 3.861 4.170 0.000 0.000 0.248 296 I C 1.639 177.708 176.117 -0.080 0.000 1.111 296 I CA 2.251 63.511 61.300 -0.067 0.000 1.382 296 I CB -0.547 37.420 38.000 -0.054 0.000 1.060 296 I HN 0.228 nan 8.210 nan 0.000 0.418 297 D N 0.055 120.387 120.400 -0.114 0.000 2.194 297 D HA -0.082 4.558 4.640 0.000 0.000 0.204 297 D C 2.267 178.493 176.300 -0.123 0.000 0.964 297 D CA 1.149 55.084 54.000 -0.110 0.000 0.846 297 D CB -0.046 40.685 40.800 -0.115 0.000 0.962 297 D HN 0.269 nan 8.370 nan 0.000 0.490 298 V N 0.416 120.217 119.914 -0.189 0.000 2.720 298 V HA -0.152 3.969 4.120 0.000 0.000 0.256 298 V C 1.653 177.733 176.094 -0.023 0.000 1.082 298 V CA 1.320 63.553 62.300 -0.113 0.000 1.101 298 V CB -0.171 31.593 31.823 -0.098 0.000 0.693 298 V HN 0.255 nan 8.190 nan 0.000 0.479 299 L N -0.641 120.547 121.223 -0.057 0.000 2.202 299 L HA 0.038 4.378 4.340 0.000 0.000 0.205 299 L C 2.318 179.168 176.870 -0.034 0.000 1.083 299 L CA 0.859 55.655 54.840 -0.073 0.000 0.790 299 L CB -0.654 41.325 42.059 -0.133 0.000 0.942 299 L HN 0.270 nan 8.230 nan 0.000 0.452 300 N N 0.675 119.353 118.700 -0.036 0.000 2.244 300 N HA -0.115 4.625 4.740 0.000 0.000 0.183 300 N C 1.805 177.311 175.510 -0.006 0.000 1.016 300 N CA 1.464 54.501 53.050 -0.021 0.000 0.866 300 N CB -0.229 38.242 38.487 -0.026 0.000 0.980 300 N HN 0.339 nan 8.380 nan 0.000 0.430 301 G N 0.471 109.267 108.800 -0.007 0.000 2.404 301 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 301 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 301 G C 1.579 176.497 174.900 0.030 0.000 1.174 301 G CA 0.714 45.818 45.100 0.006 0.000 0.780 301 G HN 0.281 nan 8.290 nan 0.000 0.537 302 V N 0.337 120.283 119.914 0.054 0.000 2.667 302 V HA 0.103 4.224 4.120 0.000 0.000 0.252 302 V C 2.506 178.643 176.094 0.072 0.000 1.065 302 V CA 1.332 63.685 62.300 0.088 0.000 1.083 302 V CB -0.135 31.800 31.823 0.187 0.000 0.692 302 V HN 0.364 nan 8.190 nan 0.000 0.468 303 L N -0.269 120.984 121.223 0.050 0.000 2.249 303 L HA 0.190 4.531 4.340 0.000 0.000 0.207 303 L C 2.803 179.691 176.870 0.029 0.000 1.090 303 L CA 0.879 55.744 54.840 0.041 0.000 0.802 303 L CB -0.861 41.214 42.059 0.027 0.000 0.947 303 L HN 0.397 nan 8.230 nan 0.000 0.453 304 A N 1.820 124.652 122.820 0.020 0.000 1.894 304 A HA -0.237 4.083 4.320 0.000 0.000 0.220 304 A C 0.117 177.711 177.584 0.016 0.000 1.237 304 A CA 2.630 54.676 52.037 0.014 0.000 0.660 304 A CB -2.153 16.853 19.000 0.009 0.000 0.835 304 A HN 0.317 nan 8.150 nan 0.000 0.461 305 P HA -0.153 nan 4.420 nan 0.000 0.215 305 P C 1.630 178.945 177.300 0.025 0.000 1.157 305 P CA 1.523 64.634 63.100 0.018 0.000 0.868 305 P CB -0.307 31.403 31.700 0.017 0.000 0.788 306 I N -0.311 120.279 120.570 0.032 0.000 2.248 306 I HA -0.261 3.909 4.170 0.000 0.000 0.248 306 I C 2.939 179.080 176.117 0.040 0.000 1.107 306 I CA 1.543 62.867 61.300 0.040 0.000 1.373 306 I CB -0.547 37.481 38.000 0.046 0.000 1.055 306 I HN -0.088 nan 8.210 nan 0.000 0.418 307 R N 0.430 120.949 120.500 0.031 0.000 2.070 307 R HA -0.154 4.186 4.340 0.000 0.000 0.233 307 R C 2.520 178.835 176.300 0.024 0.000 1.137 307 R CA 2.231 58.347 56.100 0.027 0.000 0.945 307 R CB -0.883 29.428 30.300 0.018 0.000 0.845 307 R HN 0.526 nan 8.270 nan 0.000 0.430 308 T N -0.971 113.593 114.554 0.016 0.000 2.788 308 T HA -0.186 4.164 4.350 0.000 0.000 0.268 308 T C 1.998 176.702 174.700 0.006 0.000 1.044 308 T CA 1.161 63.265 62.100 0.005 0.000 1.139 308 T CB -0.219 68.648 68.868 -0.002 0.000 0.867 308 T HN 0.208 nan 8.240 nan 0.000 0.454 309 R N 0.752 121.269 120.500 0.028 0.000 2.092 309 R HA 0.053 4.393 4.340 0.000 0.000 0.231 309 R C 2.894 179.265 176.300 0.119 0.000 1.119 309 R CA 1.016 57.152 56.100 0.060 0.000 0.970 309 R CB -0.220 30.136 30.300 0.094 0.000 0.864 309 R HN 0.398 nan 8.270 nan 0.000 0.440 310 R N -0.037 120.523 120.500 0.101 0.000 2.081 310 R HA -0.122 4.218 4.340 0.000 0.000 0.235 310 R C 2.061 178.410 176.300 0.083 0.000 1.131 310 R CA 1.541 57.708 56.100 0.111 0.000 0.960 310 R CB -0.285 30.054 30.300 0.065 0.000 0.856 310 R HN 0.280 nan 8.270 nan 0.000 0.436 311 A N 1.201 124.042 122.820 0.035 0.000 1.908 311 A HA -0.219 4.101 4.320 0.000 0.000 0.218 311 A C 1.896 179.468 177.584 -0.019 0.000 1.181 311 A CA 1.761 53.804 52.037 0.009 0.000 0.627 311 A CB -0.488 18.510 19.000 -0.004 0.000 0.818 311 A HN 0.526 nan 8.150 nan 0.000 0.445 312 E N -1.172 118.990 120.200 -0.064 0.000 2.021 312 E HA -0.255 4.095 4.350 0.000 0.000 0.200 312 E C 1.922 178.401 176.600 -0.202 0.000 1.015 312 E CA 1.872 58.169 56.400 -0.171 0.000 0.824 312 E CB -0.460 29.068 29.700 -0.286 0.000 0.762 312 E HN 0.791 nan 8.360 nan 0.000 0.454 313 Y N 1.290 121.570 120.300 -0.032 0.000 2.165 313 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 313 Y C 2.384 178.271 175.900 -0.021 0.000 1.155 313 Y CA 1.345 59.424 58.100 -0.034 0.000 1.164 313 Y CB -0.107 38.324 38.460 -0.048 0.000 0.978 313 Y HN 0.090 nan 8.280 nan 0.000 0.513 314 E N -0.183 120.086 120.200 0.116 0.000 2.171 314 E HA -0.269 4.082 4.350 0.000 0.000 0.197 314 E C 2.121 178.741 176.600 0.034 0.000 0.997 314 E CA 0.896 57.334 56.400 0.064 0.000 0.810 314 E CB -0.143 29.582 29.700 0.042 0.000 0.738 314 E HN 0.334 nan 8.360 nan 0.000 0.467 315 R N 0.637 121.142 120.500 0.007 0.000 2.297 315 R HA -0.053 4.287 4.340 0.000 0.000 0.197 315 R C -0.066 176.227 176.300 -0.010 0.000 0.943 315 R CA 0.522 56.616 56.100 -0.010 0.000 1.038 315 R CB 0.423 30.705 30.300 -0.031 0.000 0.957 315 R HN -0.077 nan 8.270 nan 0.000 0.484 316 D N 0.147 120.549 120.400 0.002 0.000 2.861 316 D HA 0.170 4.810 4.640 0.000 0.000 0.357 316 D C -1.771 174.574 176.300 0.076 0.000 1.250 316 D CA -1.915 52.095 54.000 0.016 0.000 0.802 316 D CB 1.227 42.009 40.800 -0.030 0.000 1.141 316 D HN 0.029 nan 8.370 nan 0.000 0.489 317 P HA -0.162 nan 4.420 nan 0.000 0.217 317 P C 0.856 178.198 177.300 0.070 0.000 1.148 317 P CA 1.043 64.185 63.100 0.069 0.000 0.828 317 P CB 0.314 32.040 31.700 0.043 0.000 0.783 318 D N 0.973 121.408 120.400 0.058 0.000 2.158 318 D HA -0.171 4.469 4.640 0.000 0.000 0.197 318 D C 1.940 178.286 176.300 0.077 0.000 0.995 318 D CA 1.535 55.567 54.000 0.054 0.000 0.846 318 D CB -0.937 39.886 40.800 0.039 0.000 0.941 318 D HN 0.197 nan 8.370 nan 0.000 0.456 319 A N 0.946 123.830 122.820 0.106 0.000 2.014 319 A HA 0.006 4.326 4.320 0.000 0.000 0.218 319 A C 2.580 180.258 177.584 0.157 0.000 1.163 319 A CA 0.745 52.872 52.037 0.149 0.000 0.652 319 A CB -0.493 18.636 19.000 0.214 0.000 0.808 319 A HN 0.183 nan 8.150 nan 0.000 0.449 320 V N -0.348 119.647 119.914 0.135 0.000 2.379 320 V HA -0.171 3.949 4.120 0.000 0.000 0.245 320 V C 2.415 178.583 176.094 0.123 0.000 1.044 320 V CA 1.659 64.016 62.300 0.096 0.000 1.036 320 V CB -0.704 31.153 31.823 0.056 0.000 0.664 320 V HN 0.560 nan 8.190 nan 0.000 0.453 321 L N 0.355 121.630 121.223 0.086 0.000 2.083 321 L HA -0.124 4.216 4.340 0.000 0.000 0.209 321 L C 2.487 179.399 176.870 0.070 0.000 1.083 321 L CA 1.940 56.816 54.840 0.060 0.000 0.752 321 L CB -0.770 41.315 42.059 0.043 0.000 0.899 321 L HN 0.163 nan 8.230 nan 0.000 0.433 322 R N -1.064 119.492 120.500 0.093 0.000 2.080 322 R HA -0.240 4.100 4.340 0.000 0.000 0.236 322 R C 2.341 178.719 176.300 0.131 0.000 1.137 322 R CA 2.229 58.386 56.100 0.096 0.000 0.943 322 R CB -0.910 29.452 30.300 0.103 0.000 0.846 322 R HN 0.477 nan 8.270 nan 0.000 0.431 323 F N -0.255 119.685 119.950 -0.017 0.000 2.120 323 F HA -0.285 4.242 4.527 0.000 0.000 0.300 323 F C 1.747 177.525 175.800 -0.037 0.000 1.095 323 F CA 1.440 59.417 58.000 -0.039 0.000 1.249 323 F CB -0.018 38.936 39.000 -0.076 0.000 0.995 323 F HN -0.118 nan 8.300 nan 0.000 0.480 324 V N 0.440 120.310 119.914 -0.074 0.000 2.255 324 V HA -0.287 3.833 4.120 0.000 0.000 0.243 324 V C 2.577 178.597 176.094 -0.122 0.000 1.038 324 V CA 2.245 64.434 62.300 -0.186 0.000 1.008 324 V CB -1.138 30.638 31.823 -0.079 0.000 0.645 324 V HN 0.600 nan 8.190 nan 0.000 0.449 325 T N -1.045 113.482 114.554 -0.045 0.000 2.684 325 T HA -0.279 4.071 4.350 0.000 0.000 0.267 325 T C 1.663 176.346 174.700 -0.029 0.000 1.036 325 T CA 1.957 64.042 62.100 -0.026 0.000 1.148 325 T CB -0.529 68.339 68.868 0.001 0.000 0.863 325 T HN 0.581 nan 8.240 nan 0.000 0.436 326 E N 1.186 121.372 120.200 -0.023 0.000 2.072 326 E HA -0.006 4.344 4.350 0.000 0.000 0.191 326 E C 2.651 179.220 176.600 -0.052 0.000 0.985 326 E CA 0.922 57.311 56.400 -0.018 0.000 0.801 326 E CB -0.612 29.094 29.700 0.010 0.000 0.750 326 E HN 0.693 nan 8.360 nan 0.000 0.452 327 G N 0.705 109.429 108.800 -0.126 0.000 2.402 327 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 327 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 327 G C 1.641 176.483 174.900 -0.097 0.000 1.162 327 G CA 1.185 46.179 45.100 -0.178 0.000 0.777 327 G HN 0.169 nan 8.290 nan 0.000 0.539 328 T N 1.543 116.047 114.554 -0.083 0.000 2.788 328 T HA 0.013 4.363 4.350 0.000 0.000 0.268 328 T C 2.793 177.513 174.700 0.032 0.000 1.044 328 T CA 1.475 63.566 62.100 -0.015 0.000 1.139 328 T CB -0.299 68.555 68.868 -0.023 0.000 0.867 328 T HN 0.374 nan 8.240 nan 0.000 0.454 329 A N 1.723 124.552 122.820 0.014 0.000 1.858 329 A HA -0.103 4.217 4.320 0.000 0.000 0.216 329 A C 2.257 179.876 177.584 0.058 0.000 1.190 329 A CA 1.944 53.999 52.037 0.031 0.000 0.617 329 A CB -0.679 18.332 19.000 0.018 0.000 0.827 329 A HN 0.435 nan 8.150 nan 0.000 0.443 330 R N -0.609 119.921 120.500 0.051 0.000 2.096 330 R HA -0.162 4.178 4.340 0.000 0.000 0.240 330 R C 2.187 178.600 176.300 0.187 0.000 1.139 330 R CA 2.032 58.184 56.100 0.087 0.000 0.952 330 R CB -0.771 29.552 30.300 0.037 0.000 0.854 330 R HN 0.468 nan 8.270 nan 0.000 0.436 331 G N -0.019 108.925 108.800 0.240 0.000 2.408 331 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 331 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 331 G C 1.489 176.597 174.900 0.346 0.000 1.150 331 G CA 0.638 46.002 45.100 0.441 0.000 0.776 331 G HN 0.353 nan 8.290 nan 0.000 0.542 332 R N 0.296 120.914 120.500 0.197 0.000 2.081 332 R HA -0.092 4.248 4.340 0.000 0.000 0.235 332 R C 2.372 178.706 176.300 0.057 0.000 1.131 332 R CA 1.752 57.910 56.100 0.098 0.000 0.960 332 R CB -0.269 30.066 30.300 0.059 0.000 0.856 332 R HN 0.326 nan 8.270 nan 0.000 0.436 333 E N -0.032 120.215 120.200 0.079 0.000 2.086 333 E HA -0.181 4.169 4.350 0.000 0.000 0.200 333 E C 1.776 178.402 176.600 0.044 0.000 1.012 333 E CA 2.045 58.480 56.400 0.057 0.000 0.812 333 E CB -0.234 29.510 29.700 0.074 0.000 0.743 333 E HN 0.225 nan 8.360 nan 0.000 0.453 334 V N 0.600 120.566 119.914 0.086 0.000 2.358 334 V HA -0.240 3.880 4.120 0.000 0.000 0.246 334 V C 2.349 178.390 176.094 -0.088 0.000 1.047 334 V CA 1.780 64.100 62.300 0.034 0.000 1.035 334 V CB -1.009 30.875 31.823 0.102 0.000 0.658 334 V HN 0.445 nan 8.190 nan 0.000 0.452 335 A N 0.240 122.967 122.820 -0.154 0.000 1.877 335 A HA -0.121 4.200 4.320 0.000 0.000 0.216 335 A C 2.468 179.942 177.584 -0.183 0.000 1.186 335 A CA 2.108 53.957 52.037 -0.312 0.000 0.620 335 A CB -0.914 17.849 19.000 -0.394 0.000 0.822 335 A HN 0.569 nan 8.150 nan 0.000 0.443 336 A N -0.530 122.228 122.820 -0.103 0.000 1.917 336 A HA -0.274 4.046 4.320 0.000 0.000 0.219 336 A C 2.116 179.666 177.584 -0.057 0.000 1.182 336 A CA 1.937 53.935 52.037 -0.064 0.000 0.633 336 A CB -0.650 18.333 19.000 -0.029 0.000 0.819 336 A HN 0.689 nan 8.150 nan 0.000 0.448 337 Q N -1.104 118.665 119.800 -0.052 0.000 2.050 337 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 337 Q C 2.200 178.161 176.000 -0.064 0.000 0.980 337 Q CA 1.955 57.733 55.803 -0.042 0.000 0.840 337 Q CB -0.458 28.263 28.738 -0.028 0.000 0.898 337 Q HN 0.657 nan 8.270 nan 0.000 0.424 338 T N 1.421 115.914 114.554 -0.102 0.000 2.777 338 T HA -0.072 4.278 4.350 0.000 0.000 0.266 338 T C 1.713 176.338 174.700 -0.125 0.000 1.040 338 T CA 0.621 62.647 62.100 -0.123 0.000 1.141 338 T CB -0.080 68.681 68.868 -0.178 0.000 0.868 338 T HN 0.100 nan 8.240 nan 0.000 0.444 339 L N 1.204 122.349 121.223 -0.131 0.000 2.083 339 L HA -0.041 4.299 4.340 0.000 0.000 0.209 339 L C 2.874 179.693 176.870 -0.085 0.000 1.083 339 L CA 1.937 56.713 54.840 -0.106 0.000 0.752 339 L CB -1.753 40.251 42.059 -0.092 0.000 0.899 339 L HN 0.378 nan 8.230 nan 0.000 0.433 340 G N -1.018 107.744 108.800 -0.064 0.000 2.446 340 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 340 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 340 G C 1.427 176.283 174.900 -0.074 0.000 1.168 340 G CA 0.258 45.328 45.100 -0.050 0.000 0.771 340 G HN 0.346 nan 8.290 nan 0.000 0.551 341 Q N 0.096 119.863 119.800 -0.055 0.000 2.084 341 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 341 Q C 2.969 178.952 176.000 -0.027 0.000 0.978 341 Q CA 0.926 56.708 55.803 -0.035 0.000 0.844 341 Q CB -0.834 27.890 28.738 -0.024 0.000 0.898 341 Q HN 0.405 nan 8.270 nan 0.000 0.426 342 V N 1.122 121.006 119.914 -0.050 0.000 2.307 342 V HA -0.257 3.864 4.120 0.000 0.000 0.245 342 V C 2.433 178.476 176.094 -0.084 0.000 1.045 342 V CA 1.748 64.050 62.300 0.003 0.000 1.024 342 V CB -0.398 31.373 31.823 -0.086 0.000 0.651 342 V HN 0.330 nan 8.190 nan 0.000 0.449 343 R N 0.120 120.497 120.500 -0.205 0.000 2.091 343 R HA -0.220 4.120 4.340 0.000 0.000 0.238 343 R C 2.460 178.511 176.300 -0.414 0.000 1.136 343 R CA 2.007 57.873 56.100 -0.390 0.000 0.959 343 R CB -0.490 29.500 30.300 -0.517 0.000 0.856 343 R HN 0.627 nan 8.270 nan 0.000 0.437 344 R N 0.771 121.088 120.500 -0.305 0.000 2.075 344 R HA 0.010 4.351 4.340 0.000 0.000 0.232 344 R C 2.142 178.382 176.300 -0.101 0.000 1.126 344 R CA 1.523 57.525 56.100 -0.164 0.000 0.963 344 R CB -0.480 29.778 30.300 -0.071 0.000 0.858 344 R HN 0.125 nan 8.270 nan 0.000 0.435 345 A N 1.092 123.877 122.820 -0.058 0.000 2.019 345 A HA -0.036 4.284 4.320 0.000 0.000 0.219 345 A C 2.131 179.647 177.584 -0.112 0.000 1.164 345 A CA 1.503 53.541 52.037 0.001 0.000 0.644 345 A CB -0.441 18.655 19.000 0.161 0.000 0.805 345 A HN 0.451 nan 8.150 nan 0.000 0.449 346 M N -2.244 117.177 119.600 -0.298 0.000 2.561 346 M HA 0.103 4.583 4.480 0.000 0.000 0.238 346 M C 0.193 176.310 176.300 -0.306 0.000 1.131 346 M CA 0.156 55.105 55.300 -0.586 0.000 1.046 346 M CB 0.334 32.425 32.600 -0.849 0.000 1.532 346 M HN 0.263 nan 8.290 nan 0.000 0.497 347 R N 0.624 121.018 120.500 -0.177 0.000 3.423 347 R HA -0.111 4.230 4.340 0.000 0.000 0.271 347 R C -1.053 175.214 176.300 -0.055 0.000 1.093 347 R CA 0.349 56.401 56.100 -0.080 0.000 0.730 347 R CB -2.777 27.503 30.300 -0.034 0.000 1.190 347 R HN 0.354 nan 8.270 nan 0.000 0.437 348 L N 0.356 121.522 121.223 -0.095 0.000 2.397 348 L HA 0.252 4.593 4.340 0.000 0.000 0.271 348 L C 1.095 178.086 176.870 0.203 0.000 1.148 348 L CA -0.471 54.375 54.840 0.010 0.000 0.825 348 L CB 0.272 42.289 42.059 -0.070 0.000 1.117 348 L HN 0.092 nan 8.230 nan 0.000 0.456 349 F N 2.576 122.574 119.950 0.081 0.000 2.623 349 F HA 0.162 4.689 4.527 0.000 0.000 0.386 349 F C 1.243 177.103 175.800 0.100 0.000 1.068 349 F CA 1.675 59.721 58.000 0.077 0.000 1.265 349 F CB 0.414 39.435 39.000 0.034 0.000 1.026 349 F HN 0.713 nan 8.300 nan 0.000 0.568 350 G N 3.711 112.087 108.800 -0.707 0.000 2.232 350 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 350 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 350 G C -0.143 174.468 174.900 -0.482 0.000 0.996 350 G CA 0.106 44.787 45.100 -0.699 0.000 0.626 350 G HN 1.113 nan 8.290 nan 0.000 0.509 351 H N 0.000 118.956 119.070 -0.190 0.000 2.539 351 H HA 0.000 4.556 4.556 0.000 0.000 0.296 351 H CA 0.000 55.976 56.048 -0.119 0.000 1.023 351 H CB 0.000 29.713 29.762 -0.082 0.000 1.292 351 H HN 0.000 nan 8.280 nan 0.000 0.496